Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_carbontetrachloride.com Output=isavuconazole_2113413_APFD_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96672.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= 96674. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00574 SCF Done: E(RAPFD) = -1753.57656655 A.U. after 19 cycles NFock= 19 Conv=0.86D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04019 -24.76152 -24.76080 -19.24167 -14.46553 Alpha occ. eigenvalues -- -14.40589 -14.39574 -14.38155 -14.36392 -10.32828 Alpha occ. eigenvalues -- -10.31630 -10.30696 -10.30150 -10.29340 -10.28898 Alpha occ. eigenvalues -- -10.27844 -10.27790 -10.27562 -10.27411 -10.26515 Alpha occ. eigenvalues -- -10.26307 -10.25869 -10.25632 -10.25367 -10.25198 Alpha occ. eigenvalues -- -10.25018 -10.24399 -10.23410 -10.22949 -10.21647 Alpha occ. eigenvalues -- -8.05539 -6.00176 -5.99810 -5.99568 -1.24896 Alpha occ. eigenvalues -- -1.24448 -1.11119 -1.09729 -1.02214 -0.93706 Alpha occ. eigenvalues -- -0.93371 -0.91036 -0.89615 -0.87088 -0.85586 Alpha occ. eigenvalues -- -0.85460 -0.82840 -0.79668 -0.79471 -0.77071 Alpha occ. eigenvalues -- -0.76404 -0.73901 -0.69056 -0.67949 -0.65382 Alpha occ. eigenvalues -- -0.65071 -0.63628 -0.63039 -0.61967 -0.60896 Alpha occ. eigenvalues -- -0.59477 -0.58596 -0.56944 -0.56088 -0.55355 Alpha occ. eigenvalues -- -0.54300 -0.53421 -0.52056 -0.51593 -0.50924 Alpha occ. eigenvalues -- -0.49528 -0.48519 -0.48071 -0.47587 -0.47343 Alpha occ. eigenvalues -- -0.46661 -0.46010 -0.45691 -0.45025 -0.44868 Alpha occ. eigenvalues -- -0.44249 -0.43855 -0.43270 -0.42834 -0.42529 Alpha occ. eigenvalues -- -0.41950 -0.40319 -0.39977 -0.38943 -0.38602 Alpha occ. eigenvalues -- -0.37986 -0.37817 -0.37484 -0.36453 -0.35064 Alpha occ. eigenvalues -- -0.34239 -0.33717 -0.33398 -0.32576 -0.31876 Alpha occ. eigenvalues -- -0.30302 -0.29322 -0.29068 -0.27872 -0.27300 Alpha occ. eigenvalues -- -0.26816 -0.24804 -0.19607 Alpha virt. eigenvalues -- -0.15972 -0.07862 -0.03202 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0.56791 0.57242 0.57301 Alpha virt. eigenvalues -- 0.58268 0.58813 0.59203 0.59664 0.59829 Alpha virt. eigenvalues -- 0.60778 0.61268 0.61957 0.62235 0.62649 Alpha virt. eigenvalues -- 0.63653 0.64101 0.64878 0.66012 0.66240 Alpha virt. eigenvalues -- 0.66335 0.66688 0.66722 0.67333 0.68172 Alpha virt. eigenvalues -- 0.70240 0.70466 0.71058 0.71412 0.72352 Alpha virt. eigenvalues -- 0.72358 0.72567 0.73534 0.74666 0.75669 Alpha virt. eigenvalues -- 0.76444 0.77058 0.77133 0.77467 0.78339 Alpha virt. eigenvalues -- 0.78435 0.78708 0.79623 0.79864 0.80809 Alpha virt. eigenvalues -- 0.81880 0.82434 0.82867 0.83022 0.83985 Alpha virt. eigenvalues -- 0.84322 0.84596 0.85329 0.85958 0.86447 Alpha virt. eigenvalues -- 0.86730 0.87523 0.88114 0.88204 0.88658 Alpha virt. eigenvalues -- 0.89678 0.89722 0.90411 0.90975 0.92454 Alpha virt. eigenvalues -- 0.92573 0.93386 0.94257 0.94869 0.95873 Alpha virt. eigenvalues -- 0.97238 0.98482 0.98619 1.00111 1.01045 Alpha virt. eigenvalues -- 1.01645 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0.000000 -0.000000 0.000000 -0.000725 0.000018 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017717 4 O 0.000000 0.000000 0.004525 0.008704 -0.000000 0.002672 5 H 0.000000 0.000000 -0.000166 0.000329 -0.000000 -0.000033 6 N 0.000000 -0.042241 -0.030351 0.000117 0.000000 -0.000000 7 N 0.000000 -0.049141 0.002971 -0.000087 -0.000002 -0.000012 8 N 0.000000 0.005596 -0.043550 0.000055 -0.000000 0.000045 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000767 10 N 0.878346 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404627 0.005842 -0.000048 0.000001 -0.000000 12 C 0.000000 0.006155 0.391416 0.001313 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002270 -0.000788 0.000001 -0.001284 14 C 0.000000 0.000001 -0.000414 -0.009157 0.000012 -0.024427 15 C -0.000000 -0.000002 0.000125 -0.044302 0.000498 -0.008627 16 C -0.000000 0.000005 0.000052 0.359764 0.005109 -0.000233 17 C -0.000000 0.000011 -0.000000 -0.017014 -0.042941 0.000009 18 C -0.000000 0.000011 0.000000 0.006019 0.366998 -0.000017 19 C 0.000000 0.000003 0.000000 0.000113 -0.031582 0.000196 20 C 0.000000 0.000001 -0.000007 0.003380 0.002781 0.000160 21 C -0.000000 -0.000000 0.000038 0.000576 0.000002 0.351887 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027190 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000417 25 C 0.001086 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005216 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041261 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243057 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041253 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004794 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.684391 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.515678 -0.000109 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000109 0.487879 0.000120 0.000000 -0.000001 34 H -0.000000 0.000000 0.000120 0.536403 -0.000127 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000127 0.539030 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.475489 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000202 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005273 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005471 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000021 -0.000098 -0.000003 -0.000000 0.000504 43 H 0.000000 0.000005 0.001050 -0.000011 -0.000000 0.000061 37 38 39 40 41 42 1 S -0.027635 -0.000006 -0.000000 -0.000000 0.000096 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011142 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002854 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000209 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004581 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029379 9 N 0.003930 0.000013 0.000001 -0.000004 0.015587 0.000002 10 N 0.000000 -0.000000 0.000554 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000110 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003967 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376109 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030564 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005947 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000075 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000014 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000076 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001006 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000036 -0.000670 22 C 0.002543 -0.000003 -0.000000 0.000000 -0.000325 0.000160 23 C 0.360333 0.004493 0.000004 0.000001 0.000589 0.000000 24 C -0.007045 -0.010319 -0.000166 -0.000160 -0.011217 0.000000 25 C -0.004672 -0.036070 0.002610 0.002734 -0.038132 -0.000000 26 C 0.002418 0.372109 -0.028655 0.000493 0.004369 0.000000 27 C 0.000066 -0.031025 0.378896 0.003936 0.000454 -0.000000 28 C 0.000001 0.003342 -0.037662 -0.038818 0.003333 0.000000 29 C 0.000001 0.000512 0.003867 0.379771 -0.032746 0.000000 30 C -0.000181 0.004460 0.000538 -0.028364 0.377020 -0.000000 31 C 0.000000 -0.000202 -0.005273 -0.005471 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000098 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 0.000504 37 H 0.460211 0.002422 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002422 0.544398 -0.004205 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004205 0.518721 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.517342 -0.003941 0.000000 41 H -0.000009 -0.000133 0.000014 -0.003941 0.512053 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487917 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017390 43 1 S 0.000961 2 F -0.000000 3 F 0.000130 4 O -0.001595 5 H -0.000292 6 N 0.000078 7 N 0.002746 8 N -0.036089 9 N -0.000019 10 N 0.000000 11 C -0.000258 12 C -0.000583 13 C 0.384229 14 C -0.040555 15 C 0.006047 16 C 0.000043 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000014 21 C -0.001853 22 C 0.001041 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 0.001050 34 H -0.000011 35 H -0.000000 36 H 0.000061 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017390 43 H 0.516679 Mulliken charges: 1 1 S 0.375975 2 F -0.293221 3 F -0.302232 4 O -0.562176 5 H 0.347450 6 N -0.497253 7 N -0.273468 8 N -0.298859 9 N -0.498956 10 N -0.506410 11 C 0.192771 12 C 0.279697 13 C -0.073624 14 C 0.148393 15 C -0.021853 16 C -0.221777 17 C 0.353971 18 C -0.215926 19 C -0.128284 20 C 0.332105 21 C -0.095403 22 C 0.049437 23 C -0.371110 24 C 0.288588 25 C 0.054415 26 C -0.151481 27 C -0.114461 28 C 0.052563 29 C -0.109132 30 C -0.133341 31 C 0.276747 32 H 0.159558 33 H 0.178382 34 H 0.155475 35 H 0.160209 36 H 0.207488 37 H 0.207699 38 H 0.150200 39 H 0.170890 40 H 0.172078 41 H 0.173119 42 H 0.196189 43 H 0.185567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.375975 2 F -0.293221 3 F -0.302232 4 O -0.214726 6 N -0.497253 7 N -0.273468 8 N -0.298859 9 N -0.498956 10 N -0.506410 11 C 0.352330 12 C 0.458079 13 C 0.308132 14 C 0.148393 15 C -0.021853 16 C -0.066302 17 C 0.353971 18 C -0.055716 19 C -0.128284 20 C 0.332105 21 C 0.112085 22 C 0.049437 23 C -0.163410 24 C 0.288588 25 C 0.054415 26 C -0.001281 27 C 0.056429 28 C 0.052563 29 C 0.062946 30 C 0.039778 31 C 0.276747 Electronic spatial extent (au): = 101918.6522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0610 Y= -6.7299 Z= 3.1632 Tot= 7.4364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.3939 YY= -273.4351 ZZ= -211.9837 XY= -9.0272 XZ= 30.3119 YZ= -45.0828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.8770 YY= -51.1642 ZZ= 10.2872 XY= -9.0272 XZ= 30.3119 YZ= -45.0828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1137.2314 YYY= -5118.9816 ZZZ= -5337.6212 XYY= -519.4184 XXY= -1391.0539 XXZ= -1171.2185 XZZ= -13.2778 YZZ= -2407.4648 YYZ= -1996.9374 XYZ= 147.1812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7375.8916 YYYY= -74760.2936 ZZZZ= -110363.2567 XXXY= -8326.7611 XXXZ= -5501.2778 YYYX= -10033.1080 YYYZ= -36724.3604 ZZZX= -1597.0080 ZZZY= -51723.5978 XXYY= -12296.0567 XXZZ= -12652.4099 YYZZ= -35642.9467 XXYZ= -9122.8494 YYXZ= -1272.7344 ZZXY= -543.3372 N-N= 2.817737371237D+03 E-N=-9.740944248576D+03 KE= 1.741043062990D+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 -0.000720298 0.000835074 0.002111030 2 9 -0.000769470 -0.001281642 -0.001428605 3 9 0.001310071 0.001367936 0.001110378 4 8 -0.003223600 0.000987507 -0.000246545 5 1 0.003177656 -0.000252054 -0.000108967 6 7 0.000082145 0.000830420 -0.001065814 7 7 0.000214770 -0.001196416 -0.000139914 8 7 -0.000534348 -0.000870588 -0.001130090 9 7 -0.000124065 0.000427687 0.000944685 10 7 -0.000104693 0.000152360 0.000371037 11 6 0.000271073 0.001252240 -0.002164220 12 6 -0.000274334 -0.000332128 0.003220675 13 6 0.000887182 0.000311977 0.001943212 14 6 -0.000697346 -0.002639442 -0.000427517 15 6 0.000813927 0.000414156 0.000999640 16 6 0.000383482 -0.000892010 -0.000800398 17 6 0.000582351 0.001764508 0.001708124 18 6 -0.000835680 -0.002319777 -0.000298168 19 6 0.001295472 0.005446503 0.000979950 20 6 -0.002827980 -0.003833025 -0.002749681 21 6 0.000132703 0.000432399 0.000614551 22 6 0.000217522 -0.001477318 -0.001012389 23 6 0.000700318 -0.001627425 -0.002063838 24 6 0.000015447 0.001891439 -0.000389163 25 6 -0.000220159 0.000248060 0.000427163 26 6 0.000322858 -0.001117399 -0.000145275 27 6 -0.000087945 -0.000539359 0.000942776 28 6 0.000234014 -0.000376204 -0.000766887 29 6 -0.000247153 0.001334950 0.000126226 30 6 0.000005279 0.000273859 -0.000170997 31 6 0.000179883 -0.000207445 -0.000666976 32 1 0.000006372 -0.000023072 0.000150524 33 1 0.000015887 0.000519318 0.000138105 34 1 -0.000213413 0.000238788 0.000618358 35 1 0.000221614 -0.000077091 -0.000062808 36 1 0.000142619 -0.000105537 0.000111211 37 1 0.000210282 0.000102401 -0.000316041 38 1 -0.000238479 0.000500400 0.000247060 39 1 0.000096466 0.000017214 -0.000508072 40 1 0.000117718 -0.000332473 -0.000303687 41 1 -0.000179163 0.000038336 0.000456830 42 1 -0.000004833 -0.000404490 0.000156150 43 1 -0.000334151 0.000517364 -0.000411632 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446503 RMS 0.001164538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196428 RMS 0.000620157 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-3.55795879D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03090843 RMS(Int)= 0.00037875 Iteration 2 RMS(Cart)= 0.00061786 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00072 0.00000 -0.00267 -0.00267 3.36824 R2 3.21406 -0.00223 0.00000 -0.00631 -0.00632 3.20774 R3 2.53496 0.00203 0.00000 0.00357 0.00357 2.53853 R4 2.56825 0.00216 0.00000 0.00407 0.00407 2.57232 R5 1.83310 -0.00310 0.00000 -0.00580 -0.00580 1.82730 R6 2.67499 -0.00069 0.00000 -0.00160 -0.00160 2.67338 R7 2.56909 0.00024 0.00000 0.00071 0.00071 2.56980 R8 2.48738 0.00235 0.00000 0.00382 0.00382 2.49120 R9 2.55502 0.00059 0.00000 0.00085 0.00085 2.55587 R10 2.49319 0.00023 0.00000 0.00043 0.00043 2.49362 R11 2.55086 -0.00158 0.00000 -0.00305 -0.00305 2.54780 R12 2.71375 0.00088 0.00000 0.00220 0.00220 2.71595 R13 2.52650 0.00067 0.00000 0.00120 0.00121 2.52770 R14 2.54229 -0.00080 0.00000 -0.00137 -0.00137 2.54093 R15 2.19679 0.00041 0.00000 0.00033 0.00033 2.19712 R16 2.04373 -0.00014 0.00000 -0.00040 -0.00040 2.04333 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04053 R18 2.92295 0.00024 0.00000 0.00086 0.00086 2.92381 R19 2.05745 -0.00035 0.00000 -0.00101 -0.00101 2.05643 R20 2.06763 -0.00074 0.00000 -0.00214 -0.00214 2.06549 R21 2.96296 0.00039 0.00000 0.00148 0.00148 2.96444 R22 2.78235 0.00007 0.00000 0.00019 0.00019 2.78255 R23 2.64066 -0.00040 0.00000 -0.00100 -0.00100 2.63966 R24 2.63766 0.00039 0.00000 0.00088 0.00088 2.63853 R25 2.62573 -0.00008 0.00000 -0.00032 -0.00032 2.62541 R26 2.04822 -0.00026 0.00000 -0.00073 -0.00073 2.04749 R27 2.64916 0.00021 0.00000 0.00043 0.00043 2.64959 R28 2.58935 0.00214 0.00000 0.00432 0.00432 2.59367 R29 2.05855 -0.00013 0.00000 -0.00038 -0.00038 2.05817 R30 2.57499 0.00088 0.00000 0.00181 0.00181 2.57680 R31 2.62193 -0.00070 0.00000 -0.00147 -0.00147 2.62046 R32 2.04948 -0.00009 0.00000 -0.00026 -0.00026 2.04922 R33 2.63392 0.00145 0.00000 0.00309 0.00309 2.63701 R34 2.04512 -0.00030 0.00000 -0.00083 -0.00083 2.04430 R35 2.77743 0.00004 0.00000 0.00010 0.00010 2.77754 R36 2.64868 0.00029 0.00000 0.00065 0.00065 2.64933 R37 2.64984 0.00042 0.00000 0.00093 0.00093 2.65076 R38 2.62020 -0.00030 0.00000 -0.00061 -0.00061 2.61959 R39 2.05276 -0.00056 0.00000 -0.00160 -0.00160 2.05117 R40 2.64887 0.00032 0.00000 0.00071 0.00071 2.64958 R41 2.05172 -0.00041 0.00000 -0.00117 -0.00117 2.05055 R42 2.64928 0.00024 0.00000 0.00053 0.00053 2.64982 R43 2.70261 -0.00031 0.00000 -0.00074 -0.00074 2.70186 R44 2.61973 -0.00046 0.00000 -0.00096 -0.00096 2.61876 R45 2.05192 -0.00038 0.00000 -0.00109 -0.00109 2.05083 R46 2.05077 -0.00035 0.00000 -0.00098 -0.00098 2.04979 A1 1.54915 0.00018 0.00000 0.00040 0.00039 1.54954 A2 1.88409 0.00136 0.00000 0.00847 0.00847 1.89256 A3 1.78496 0.00067 0.00000 0.00388 0.00388 1.78884 A4 1.78164 0.00124 0.00000 0.00452 0.00452 1.78616 A5 1.91481 -0.00003 0.00000 -0.00053 -0.00053 1.91428 A6 2.10043 0.00097 0.00000 0.00457 0.00457 2.10499 A7 2.25533 -0.00093 0.00000 -0.00311 -0.00312 2.25221 A8 1.95954 -0.00065 0.00000 -0.00227 -0.00228 1.95726 A9 2.01589 -0.00148 0.00000 -0.00599 -0.00599 2.00990 A10 2.14781 0.00079 0.00000 0.00333 0.00333 2.15114 A11 2.11945 0.00068 0.00000 0.00266 0.00266 2.12211 A12 1.92729 -0.00040 0.00000 -0.00185 -0.00185 1.92544 A13 2.21561 0.00057 0.00000 0.00327 0.00327 2.21889 A14 2.14028 -0.00018 0.00000 -0.00142 -0.00142 2.13886 A15 1.93647 -0.00052 0.00000 -0.00222 -0.00222 1.93425 A16 1.87769 0.00030 0.00000 0.00355 0.00355 1.88123 A17 1.91977 0.00008 0.00000 -0.00143 -0.00143 1.91833 A18 1.92486 0.00025 0.00000 0.00273 0.00273 1.92759 A19 1.88751 0.00005 0.00000 -0.00151 -0.00152 1.88600 A20 1.91780 -0.00016 0.00000 -0.00112 -0.00112 1.91668 A21 1.82760 -0.00008 0.00000 -0.00035 -0.00035 1.82725 A22 1.94367 -0.00015 0.00000 0.00118 0.00118 1.94484 A23 1.95536 0.00057 0.00000 0.00474 0.00474 1.96010 A24 1.89981 0.00045 0.00000 0.00132 0.00131 1.90113 A25 1.96952 -0.00075 0.00000 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2.04942 -0.00001 0.00000 0.00013 0.00012 2.04954 A45 2.00827 -0.00017 0.00000 -0.00087 -0.00088 2.00739 A46 1.96521 0.00035 0.00000 0.00142 0.00142 1.96662 A47 2.19297 0.00032 0.00000 0.00119 0.00119 2.19415 A48 2.12388 -0.00068 0.00000 -0.00287 -0.00287 2.12101 A49 1.94637 0.00017 0.00000 0.00061 0.00060 1.94697 A50 2.10467 -0.00033 0.00000 -0.00182 -0.00182 2.10285 A51 2.23192 0.00015 0.00000 0.00114 0.00114 2.23306 A52 2.00440 -0.00006 0.00000 -0.00012 -0.00013 2.00427 A53 2.08899 0.00041 0.00000 0.00162 0.00162 2.09061 A54 2.18965 -0.00035 0.00000 -0.00144 -0.00144 2.18822 A55 2.12515 -0.00062 0.00000 -0.00253 -0.00253 2.12261 A56 2.08013 0.00013 0.00000 0.00046 0.00046 2.08059 A57 2.07791 0.00050 0.00000 0.00207 0.00207 2.07998 A58 2.10721 -0.00032 0.00000 -0.00131 -0.00132 2.10590 A59 2.10200 0.00038 0.00000 0.00203 0.00203 2.10403 A60 2.07387 -0.00006 0.00000 -0.00070 -0.00070 2.07316 A61 2.09062 -0.00037 0.00000 -0.00151 -0.00151 2.08911 A62 2.10444 -0.00013 0.00000 -0.00122 -0.00122 2.10322 A63 2.08811 0.00050 0.00000 0.00273 0.00273 2.09085 A64 2.09292 0.00083 0.00000 0.00344 0.00344 2.09636 A65 2.09321 -0.00033 0.00000 -0.00138 -0.00138 2.09183 A66 2.09706 -0.00050 0.00000 -0.00206 -0.00206 2.09499 A67 2.09212 -0.00058 0.00000 -0.00251 -0.00251 2.08961 A68 2.08753 0.00056 0.00000 0.00293 0.00293 2.09046 A69 2.10354 0.00002 0.00000 -0.00042 -0.00042 2.10312 A70 2.10556 -0.00006 0.00000 -0.00018 -0.00018 2.10538 A71 2.07322 0.00038 0.00000 0.00227 0.00227 2.07549 A72 2.10441 -0.00032 0.00000 -0.00210 -0.00210 2.10231 A73 3.13997 0.00002 0.00000 0.00113 0.00113 3.14109 A74 3.14094 0.00001 0.00000 0.00042 0.00042 3.14136 D1 -0.00450 -0.00008 0.00000 -0.00600 -0.00600 -0.01050 D2 3.08642 -0.00020 0.00000 -0.01170 -0.01171 3.07471 D3 -0.00418 0.00011 0.00000 0.00751 0.00750 0.00332 D4 3.11641 0.00009 0.00000 0.00448 0.00448 3.12090 D5 -2.89686 -0.00028 0.00000 0.00228 0.00228 -2.89458 D6 -0.84645 0.00014 0.00000 0.00423 0.00423 -0.84222 D7 1.24592 0.00036 0.00000 0.00739 0.00739 1.25331 D8 0.00481 -0.00005 0.00000 -0.00127 -0.00127 0.00354 D9 3.13773 -0.00003 0.00000 -0.00114 -0.00114 3.13660 D10 -0.01436 0.00004 0.00000 0.00151 0.00151 -0.01286 D11 3.12724 0.00007 0.00000 0.00220 0.00220 3.12943 D12 -0.01512 -0.00002 0.00000 0.00047 0.00047 -0.01465 D13 -3.00181 0.00000 0.00000 -0.00484 -0.00486 -3.00667 D14 0.00641 0.00003 0.00000 0.00049 0.00049 0.00689 D15 -3.12667 0.00001 0.00000 0.00035 0.00035 -3.12632 D16 0.01961 -0.00003 0.00000 -0.00139 -0.00139 0.01822 D17 -3.12199 -0.00006 0.00000 -0.00205 -0.00204 -3.12403 D18 2.98848 0.00017 0.00000 0.00545 0.00544 2.99392 D19 -0.15312 0.00014 0.00000 0.00480 0.00479 -0.14833 D20 1.70919 0.00029 0.00000 0.01442 0.01442 1.72361 D21 -0.39772 0.00011 0.00000 0.01015 0.01015 -0.38757 D22 -2.48628 0.00007 0.00000 0.01020 0.01020 -2.47608 D23 -1.24381 0.00018 0.00000 0.00748 0.00747 -1.23633 D24 2.93247 -0.00001 0.00000 0.00321 0.00320 2.93568 D25 0.84391 -0.00004 0.00000 0.00325 0.00325 0.84717 D26 0.01224 0.00003 0.00000 0.00270 0.00269 0.01493 D27 -3.08096 0.00011 0.00000 0.00801 0.00800 -3.07296 D28 -0.01589 0.00007 0.00000 0.00325 0.00324 -0.01265 D29 -3.14001 0.00002 0.00000 -0.00027 -0.00027 -3.14029 D30 1.21008 -0.00022 0.00000 -0.01029 -0.01029 1.19979 D31 -0.87011 -0.00023 0.00000 -0.01212 -0.01212 -0.88222 D32 -2.94192 0.00000 0.00000 -0.00826 -0.00826 -2.95018 D33 -2.99434 -0.00002 0.00000 -0.00552 -0.00552 -2.99986 D34 1.20866 -0.00003 0.00000 -0.00735 -0.00735 1.20131 D35 -0.86315 0.00020 0.00000 -0.00350 -0.00350 -0.86665 D36 -0.89683 -0.00003 0.00000 -0.00621 -0.00621 -0.90304 D37 -2.97701 -0.00004 0.00000 -0.00804 -0.00804 -2.98505 D38 1.23436 0.00019 0.00000 -0.00418 -0.00418 1.23017 D39 -0.10604 0.00031 0.00000 0.05424 0.05423 -0.05180 D40 -3.12554 0.00029 0.00000 0.05151 0.05151 -3.07403 D41 1.90012 0.00040 0.00000 0.05524 0.05525 1.95537 D42 -1.11938 0.00038 0.00000 0.05252 0.05252 -1.06686 D43 -2.24901 -0.00027 0.00000 0.04810 0.04810 -2.20091 D44 1.01468 -0.00029 0.00000 0.04538 0.04537 1.06005 D45 0.13601 -0.00005 0.00000 0.00248 0.00247 0.13848 D46 -2.99437 -0.00017 0.00000 -0.00498 -0.00499 -2.99936 D47 -1.92161 0.00016 0.00000 0.00389 0.00389 -1.91772 D48 1.23120 0.00005 0.00000 -0.00358 -0.00357 1.22762 D49 2.27169 0.00008 0.00000 0.00641 0.00641 2.27810 D50 -0.85868 -0.00004 0.00000 -0.00105 -0.00106 -0.85974 D51 -3.04901 -0.00014 0.00000 -0.00530 -0.00530 -3.05431 D52 -0.00113 0.00015 0.00000 0.00665 0.00665 0.00552 D53 -0.02740 -0.00001 0.00000 -0.00218 -0.00218 -0.02959 D54 3.02048 0.00027 0.00000 0.00978 0.00977 3.03024 D55 0.02682 0.00006 0.00000 0.00342 0.00342 0.03024 D56 3.10343 0.00004 0.00000 0.00283 0.00283 3.10625 D57 -2.99289 0.00006 0.00000 0.00074 0.00074 -2.99216 D58 0.08372 0.00004 0.00000 0.00015 0.00014 0.08386 D59 -3.14112 -0.00012 0.00000 -0.00538 -0.00536 3.13671 D60 -0.06561 0.00008 0.00000 0.00280 0.00280 -0.06281 D61 0.09087 -0.00035 0.00000 -0.01667 -0.01667 0.07419 D62 -3.11681 -0.00015 0.00000 -0.00849 -0.00851 -3.12532 D63 -3.10942 0.00020 0.00000 0.00777 0.00778 -3.10164 D64 0.10506 -0.00002 0.00000 -0.00081 -0.00081 0.10425 D65 0.09894 0.00002 0.00000 -0.00039 -0.00038 0.09856 D66 -2.96977 -0.00019 0.00000 -0.00897 -0.00897 -2.97874 D67 -0.04129 -0.00005 0.00000 -0.00202 -0.00202 -0.04330 D68 3.02393 0.00018 0.00000 0.00698 0.00699 3.03092 D69 3.02533 0.00007 0.00000 0.00177 0.00177 3.02710 D70 -0.04942 0.00004 0.00000 0.00221 0.00221 -0.04721 D71 0.07487 0.00001 0.00000 0.00018 0.00018 0.07506 D72 -3.12170 -0.00009 0.00000 -0.00587 -0.00587 -3.12757 D73 -3.07771 0.00013 0.00000 0.00750 0.00750 -3.07021 D74 0.00890 0.00003 0.00000 0.00144 0.00144 0.01035 D75 0.01232 -0.00012 0.00000 -0.00788 -0.00788 0.00443 D76 3.13528 -0.00006 0.00000 -0.00410 -0.00411 3.13117 D77 -3.10637 -0.00008 0.00000 -0.00454 -0.00454 -3.11091 D78 0.01659 -0.00003 0.00000 -0.00076 -0.00076 0.01583 D79 -2.97560 0.00003 0.00000 0.00258 0.00258 -2.97302 D80 0.16421 0.00004 0.00000 0.00275 0.00275 0.16696 D81 0.18545 -0.00002 0.00000 -0.00136 -0.00136 0.18410 D82 -2.95792 -0.00002 0.00000 -0.00118 -0.00118 -2.95910 D83 -3.13531 -0.00002 0.00000 -0.00079 -0.00078 -3.13609 D84 0.02230 -0.00004 0.00000 -0.00199 -0.00199 0.02031 D85 0.00806 -0.00002 0.00000 -0.00096 -0.00096 0.00711 D86 -3.11752 -0.00004 0.00000 -0.00216 -0.00216 -3.11968 D87 3.13561 0.00002 0.00000 0.00099 0.00099 3.13660 D88 -0.00536 0.00004 0.00000 0.00182 0.00182 -0.00354 D89 -0.00771 0.00002 0.00000 0.00115 0.00115 -0.00656 D90 3.13450 0.00004 0.00000 0.00198 0.00198 3.13648 D91 -0.00262 0.00000 0.00000 0.00009 0.00009 -0.00253 D92 -3.13872 -0.00001 0.00000 -0.00031 -0.00031 -3.13903 D93 3.12321 0.00003 0.00000 0.00130 0.00130 3.12451 D94 -0.01289 0.00002 0.00000 0.00090 0.00090 -0.01199 D95 -0.00327 0.00001 0.00000 0.00059 0.00059 -0.00268 D96 3.14127 -0.00000 0.00000 -0.00007 -0.00007 3.14120 D97 3.13288 0.00002 0.00000 0.00098 0.00098 3.13386 D98 -0.00577 0.00001 0.00000 0.00031 0.00031 -0.00545 D99 0.00361 -0.00001 0.00000 -0.00040 -0.00040 0.00322 D100 -3.13910 -0.00002 0.00000 -0.00105 -0.00105 -3.14015 D101 -3.14093 0.00001 0.00000 0.00027 0.00027 -3.14066 D102 -0.00047 -0.00001 0.00000 -0.00038 -0.00038 -0.00084 D103 0.00193 -0.00001 0.00000 -0.00049 -0.00049 0.00144 D104 -3.14029 -0.00003 0.00000 -0.00133 -0.00133 3.14157 D105 -3.13853 0.00000 0.00000 0.00017 0.00017 -3.13836 D106 0.00244 -0.00002 0.00000 -0.00067 -0.00067 0.00176 Item Value Threshold Converged? Maximum Force 0.003196 0.000002 NO RMS Force 0.000620 0.000001 NO Maximum Displacement 0.155257 0.000006 NO RMS Displacement 0.031029 0.000004 NO Predicted change in Energy=-1.813577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197790 5.321209 7.767284 2 9 0 -0.126960 7.404825 1.331668 3 9 0 3.087729 10.140852 4.784806 4 8 0 2.700428 5.910353 5.073893 5 1 0 1.747092 5.751711 5.042168 6 7 0 4.794375 6.206799 1.532851 7 7 0 4.790334 8.214138 2.575384 8 7 0 4.685754 7.209728 3.475109 9 7 0 1.878402 7.702035 8.784287 10 7 0 -0.113405 9.167812 15.970383 11 6 0 4.857270 7.561367 1.430539 12 6 0 4.676558 6.024194 2.833102 13 6 0 4.420464 7.491803 4.859183 14 6 0 2.918739 7.304009 5.180770 15 6 0 2.069699 8.099533 4.128568 16 6 0 1.287061 7.396413 3.209721 17 6 0 0.617600 8.094056 2.212080 18 6 0 0.651140 9.494524 2.153273 19 6 0 1.467110 10.140793 3.047877 20 6 0 2.189164 9.484764 4.000571 21 6 0 2.557704 7.825969 6.509435 22 6 0 2.200750 7.098676 7.634840 23 6 0 1.770642 5.479944 9.402440 24 6 0 1.646566 6.819791 9.772138 25 6 0 1.276680 7.302557 11.110219 26 6 0 1.220962 6.439391 12.213550 27 6 0 0.863346 6.914817 13.465629 28 6 0 0.557125 8.272973 13.631504 29 6 0 0.615745 9.146248 12.535975 30 6 0 0.973769 8.660538 11.288448 31 6 0 0.187400 8.766808 14.921332 32 1 0 4.962694 8.080479 0.487892 33 1 0 4.584149 5.082514 3.353360 34 1 0 1.244129 6.313790 3.204392 35 1 0 -0.005142 10.011998 1.454894 36 1 0 2.562836 8.902272 6.641620 37 1 0 1.607334 4.603101 10.014614 38 1 0 1.470603 5.388629 12.105205 39 1 0 0.823324 6.244988 14.318376 40 1 0 0.378910 10.196717 12.670867 41 1 0 1.022858 9.325548 10.432919 42 1 0 4.725354 8.518179 5.053634 43 1 0 4.990919 6.809156 5.494200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152836 0.000000 3 F 5.737258 5.453827 0.000000 4 O 2.802515 4.922582 4.258016 0.000000 5 H 2.795482 4.473552 4.596531 0.966965 0.000000 6 N 6.811364 5.069050 5.381880 4.124497 4.669940 7 N 6.484300 5.136302 3.390079 3.989697 4.627082 8 N 5.308412 5.272059 3.586151 2.861120 3.635549 9 N 2.608570 7.723428 4.837990 4.201532 4.221902 10 N 9.350337 14.744500 11.675238 11.715894 11.599874 11 C 7.228104 4.987667 4.586516 4.544430 5.098227 12 C 5.566384 5.218642 4.824977 2.989849 3.679129 13 C 4.255445 5.755866 2.966341 2.346404 3.195046 14 C 3.337861 4.909382 2.869325 1.414694 1.949767 15 C 4.579929 3.623614 2.373608 2.466570 2.539883 16 C 5.089920 2.350873 3.640775 2.771484 2.504903 17 C 6.406713 1.343330 4.112156 4.158931 3.843401 18 C 7.164203 2.376409 3.644128 5.057261 4.853398 19 C 6.784917 3.601659 2.375569 4.849994 4.829040 20 C 5.614570 4.100441 1.361211 3.766939 3.900774 21 C 2.825871 5.847568 2.934954 2.398069 2.666928 22 C 1.782398 6.726212 4.261954 2.867095 2.956698 23 C 1.697465 8.511370 6.691885 4.448153 4.368796 24 C 2.563013 8.644604 6.162781 4.900122 4.850104 25 C 3.993669 9.879307 7.165659 6.356297 6.280736 26 C 4.687622 11.007466 8.507166 7.310499 7.223464 27 C 6.065597 12.184163 9.524278 8.648991 8.549182 28 C 6.767109 12.349397 9.389195 9.132821 9.030475 29 C 6.314602 11.363127 8.196374 8.396402 8.304213 30 C 5.004792 10.095835 6.996965 7.011816 6.933637 31 C 8.191106 13.661361 10.632453 10.556831 10.446115 32 H 8.261223 5.203175 5.120948 5.555061 6.041910 33 H 5.023387 5.628047 5.465812 2.682156 3.368797 34 H 4.765991 2.564631 4.532436 2.403873 1.986536 35 H 8.167171 2.612925 4.546512 6.102521 5.838570 36 H 3.771524 6.137828 2.292891 3.380574 3.626254 37 H 2.432038 9.287141 7.759455 5.226326 5.105297 38 H 4.398966 11.076387 8.876202 7.157094 7.077765 39 H 6.757169 13.072982 10.544868 9.439066 9.335133 40 H 7.150107 11.688798 8.338512 9.026426 8.934598 41 H 4.951849 9.372514 6.068739 6.572439 6.508227 42 H 4.896233 6.215909 2.321024 3.301741 4.064913 43 H 3.896469 6.623758 3.901996 2.496168 3.441647 6 7 8 9 10 6 N 0.000000 7 N 2.261925 0.000000 8 N 2.188614 1.352510 0.000000 9 N 7.957510 6.876923 6.025858 0.000000 10 N 15.533713 14.296228 13.527671 7.599721 0.000000 11 C 1.359882 1.319568 2.081666 7.935430 15.449768 12 C 1.318286 2.207990 1.348240 6.786857 14.332279 13 C 3.585461 2.423698 1.437221 4.681102 12.117084 14 C 4.246080 3.334553 2.457745 3.771745 11.361487 15 C 4.212369 3.134864 2.839455 4.676571 12.088661 16 C 4.065505 3.652941 3.414147 5.614168 12.958922 17 C 4.633415 4.190240 4.350534 6.703522 13.819486 18 C 5.325454 4.353216 4.821374 6.977789 13.842102 19 C 5.370503 3.870280 4.374167 6.246848 13.055110 20 C 4.860228 3.226721 3.418312 5.114552 12.193387 21 C 5.691291 4.540051 3.757057 2.377344 9.921940 22 C 6.690038 5.792089 4.846745 1.337602 8.894825 23 C 8.461779 7.950035 6.828124 2.308985 7.764527 24 C 8.841397 7.976261 7.002948 1.344600 6.857765 25 C 10.261620 9.274705 8.362135 2.435490 5.388201 26 C 11.265022 10.429975 9.431784 3.712996 4.831005 27 C 12.583540 11.649331 10.700853 4.854381 3.507680 28 C 12.984636 11.838974 11.014918 5.056407 2.592431 29 C 12.131366 10.840174 10.119998 4.213693 3.511023 30 C 10.760556 9.522759 8.771086 2.829826 4.833196 31 C 14.388512 13.187679 12.396600 6.454188 1.162667 32 H 2.151963 2.098856 3.123839 8.859246 16.329623 33 H 2.149992 3.233393 2.133117 6.608928 14.069326 34 H 3.925525 4.072167 3.566620 5.784873 13.151382 35 H 6.125437 5.242556 5.825675 7.912248 14.540419 36 H 6.192323 4.687168 4.171124 2.549519 9.708687 37 H 9.201597 8.860769 7.683508 3.345231 7.698617 38 H 11.112674 10.479580 9.387872 4.067756 5.633019 39 H 13.388068 12.550402 11.550997 5.819134 3.485611 40 H 12.628190 11.194197 10.584563 4.855659 3.491107 41 H 10.156877 8.784643 8.142765 2.466929 5.655040 42 H 4.212263 2.497676 2.050696 4.763297 11.958721 43 H 4.011702 3.245566 2.080940 4.616239 11.889818 11 12 13 14 15 11 C 0.000000 12 C 2.088718 0.000000 13 C 3.457056 2.514849 0.000000 14 C 4.229465 3.199907 1.547212 0.000000 15 C 3.916572 3.575050 2.535593 1.568712 0.000000 16 C 3.992379 3.676074 3.542322 2.560459 1.396847 17 C 4.343888 4.598384 4.672434 3.838298 2.404484 18 C 4.685186 5.358111 5.053776 4.371052 2.803587 19 C 4.556578 5.224277 4.361225 3.834554 2.386996 20 C 4.174123 4.418785 3.112525 2.584733 1.396252 21 C 5.581505 4.609920 2.510951 1.472460 2.445713 22 C 6.764948 5.508250 3.575745 2.565175 3.648675 23 C 8.798341 7.203940 5.631191 4.740024 5.896219 24 C 8.968881 7.613412 5.681833 4.788898 5.802297 25 C 10.323943 9.039029 6.999617 6.152619 7.071598 26 C 11.434811 10.005316 8.088949 7.286288 8.297190 27 C 12.696962 11.330685 9.330430 8.544881 9.488917 28 C 12.956125 11.774219 9.617132 8.827854 9.624123 29 C 11.993043 10.971926 8.726179 7.924434 8.596166 30 C 10.652142 9.599679 7.387903 6.551856 7.264962 31 C 14.326977 13.183314 10.990510 10.221474 10.975976 32 H 1.081283 3.132122 4.443955 5.177235 4.650194 33 H 3.149056 1.079800 2.845869 3.323863 4.003226 34 H 4.213999 3.464577 3.770299 2.773252 2.173602 35 H 5.445111 6.302409 6.125893 5.455680 3.887290 36 H 5.849599 5.220724 2.935522 2.194355 2.683841 37 H 9.643639 7.938120 6.544980 5.690407 6.861804 38 H 11.407839 9.831275 8.101225 7.328954 8.445984 39 H 13.568416 12.116422 10.196583 9.434412 10.431921 40 H 12.383285 11.517871 9.201800 8.421404 8.956998 41 H 9.942731 9.055699 6.780330 5.938522 6.507213 42 H 3.749628 3.339627 1.088218 2.180420 2.843152 43 H 4.134855 2.792209 1.093010 2.153380 3.473262 16 17 18 19 20 16 C 0.000000 17 C 1.389305 0.000000 18 C 2.433628 1.402103 0.000000 19 C 2.755037 2.368407 1.372510 0.000000 20 C 2.408411 2.757277 2.403772 1.363584 0.000000 21 C 3.561905 4.722619 5.039366 4.304671 3.030153 22 C 4.528262 5.736154 6.179720 5.552741 4.347581 23 C 6.500498 7.737206 8.361851 7.886452 6.737502 24 C 6.597504 7.735437 8.135857 7.501796 6.380241 25 C 7.901062 8.957551 9.242450 8.549457 7.492780 26 C 9.054789 10.155361 10.529373 9.887898 8.812760 27 C 10.275949 11.317833 11.604711 10.922500 9.896957 28 C 10.484023 11.420985 11.543431 10.785638 9.843113 29 C 9.512707 10.377375 10.388601 9.577993 8.685814 30 C 8.183032 9.101001 9.178837 8.386988 7.434359 31 C 11.842680 12.734313 12.797185 12.021000 11.125895 32 H 4.624562 4.674703 4.833478 4.797658 4.690777 33 H 4.030578 5.109346 6.031136 5.949407 5.053182 34 H 1.083487 2.132268 3.401993 3.836687 3.403244 35 H 3.404481 2.153982 1.089137 2.172949 3.401974 36 H 3.958932 4.904893 4.914326 3.955950 2.730214 37 H 7.362863 8.604991 9.308115 8.900625 7.767746 38 H 9.121103 10.291786 10.796797 10.228307 9.109322 39 H 11.177793 12.248419 12.592810 11.942191 10.900403 40 H 9.908569 10.670725 10.544523 9.684485 8.885828 41 H 7.481040 8.322439 8.289708 7.443174 6.539169 42 H 4.059585 5.012778 5.095543 4.155970 2.911268 43 H 4.391160 5.616867 6.099727 5.431531 4.152064 21 22 23 24 25 21 C 0.000000 22 C 1.386689 0.000000 23 C 3.806938 2.435097 0.000000 24 C 3.533807 2.225520 1.395444 0.000000 25 C 4.804393 3.601907 2.546061 1.469809 0.000000 26 C 6.020499 4.728555 3.020766 2.507257 1.401963 27 C 7.217318 5.985028 4.403585 3.776817 2.422632 28 C 7.411207 6.327753 5.211393 4.265364 2.795773 29 C 6.467884 5.543096 4.959296 3.756832 2.422563 30 C 5.103364 4.158576 3.782620 2.477944 1.402724 31 C 8.789967 7.741396 6.615762 5.695107 4.225535 32 H 6.489047 7.724709 9.819426 9.938976 11.270567 33 H 4.646917 5.298733 6.683198 7.269679 8.719908 34 H 3.864644 4.600004 6.276011 6.599491 7.967485 35 H 6.074149 7.179494 9.319679 9.060622 10.109868 36 H 1.084402 2.090586 4.467889 3.869938 4.917486 37 H 4.855550 3.499052 1.081795 2.230258 2.932020 38 H 6.199601 4.841647 2.720901 2.742698 2.165808 39 H 8.153965 6.877190 5.064498 4.655793 3.408263 40 H 6.952038 6.186965 5.904870 4.627441 3.408486 41 H 4.471937 3.765054 4.050894 2.665419 2.148407 42 H 2.701336 3.879592 6.072340 5.884533 7.074836 43 H 2.825799 3.528626 5.235583 5.430060 6.751198 26 27 28 29 30 26 C 0.000000 27 C 1.386226 0.000000 28 C 2.411078 1.402096 0.000000 29 C 2.792368 2.429989 1.402223 0.000000 30 C 2.418763 2.792821 2.411163 1.385791 0.000000 31 C 3.717150 2.450682 1.429764 2.453035 3.718536 32 H 12.417116 13.659615 13.863644 12.852553 11.528227 33 H 9.573668 10.929762 11.490701 10.797341 9.423520 34 H 9.010063 10.285875 10.631794 9.772211 8.422131 35 H 11.402435 12.434008 12.313008 11.132177 9.974142 36 H 6.238014 7.307896 7.299135 6.212416 4.916970 37 H 2.890772 4.219841 5.258592 5.289678 4.299634 38 H 1.085431 2.132784 3.388728 3.877634 3.408713 39 H 2.150861 1.085104 2.157633 3.411356 3.877883 40 H 3.877588 3.411333 2.157632 1.085252 2.150531 41 H 3.397027 3.877421 3.399377 2.149589 1.084702 42 H 8.238114 9.394016 9.540132 8.559718 7.277882 43 H 7.713557 8.977288 9.381738 8.613404 7.289611 31 32 33 34 35 31 C 0.000000 32 H 15.218366 0.000000 33 H 12.912142 4.164372 0.000000 34 H 12.017514 4.932371 3.562860 0.000000 35 H 13.525255 5.417126 6.997542 4.277635 0.000000 36 H 8.614794 6.656052 5.430370 4.500418 5.893057 37 H 6.590034 10.682183 7.311879 7.031181 10.253051 38 H 4.581406 12.425888 9.294227 8.951630 11.703952 39 H 2.669744 14.552859 11.650182 11.122161 13.429292 40 H 2.673183 13.187662 11.430444 10.268392 11.224066 41 H 4.599568 10.769218 8.989232 7.833980 9.062722 42 H 10.863991 4.592811 3.835971 4.516410 6.128623 43 H 10.759972 5.165286 2.780279 4.418942 7.178775 36 37 38 39 40 36 H 0.000000 37 H 5.547337 0.000000 38 H 6.587065 2.237480 0.000000 39 H 8.307807 4.672562 2.459766 0.000000 40 H 6.541937 6.312943 4.962810 4.304411 0.000000 41 H 4.113957 4.776829 4.300738 4.962503 2.486366 42 H 2.710297 7.047071 8.373299 10.306730 8.929239 43 H 3.404892 6.062134 7.623379 9.775132 9.178820 41 42 43 41 H 0.000000 42 H 6.580047 0.000000 43 H 6.816794 1.784764 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397388 0.0578126 0.0550253 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.3358787286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.2908291734 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.032834 0.011803 -0.006678 Rot= 0.999999 -0.000137 -0.000149 0.001058 Ang= -0.12 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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2911 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3277 233. Error on total polarization charges = 0.00574 SCF Done: E(RAPFD) = -1753.57661734 A.U. after 13 cycles NFock= 13 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 0.000190033 0.000708757 0.000549738 2 9 -0.000556323 -0.000410028 -0.000495458 3 9 -0.000116403 0.000253024 0.001467879 4 8 -0.000191782 0.000876036 0.000766306 5 1 0.000525820 -0.000121084 0.000301630 6 7 0.000216898 -0.000592398 -0.000618516 7 7 0.000152169 0.000736962 0.000726343 8 7 -0.000323352 0.000579392 -0.001501571 9 7 -0.000257387 -0.000231363 0.000868225 10 7 -0.000013953 -0.000018714 0.000029007 11 6 -0.000176193 -0.000952915 0.001261532 12 6 0.000047929 0.000301351 -0.000095713 13 6 0.000602886 -0.000165021 0.000765283 14 6 -0.000030050 -0.001351677 -0.001195183 15 6 0.000752244 -0.000013428 0.001009251 16 6 -0.000265439 0.000185461 -0.000343197 17 6 0.000526661 0.000996020 0.000371432 18 6 -0.000321513 -0.001860617 -0.000091849 19 6 0.000589778 0.002436362 0.000219612 20 6 -0.001343772 -0.001890684 -0.000755625 21 6 0.000059733 0.000617863 -0.000517692 22 6 -0.000072611 -0.000643453 -0.000855485 23 6 -0.000215924 -0.000642297 -0.001014952 24 6 0.000328743 0.001151553 0.000100973 25 6 -0.000079791 0.000048162 0.000137092 26 6 0.000088791 -0.000085329 -0.000272813 27 6 -0.000102003 0.000218666 0.000292624 28 6 0.000083678 -0.000263414 -0.000234002 29 6 -0.000103073 0.000155051 0.000270187 30 6 0.000128616 -0.000338109 -0.000257016 31 6 -0.000009009 0.000111355 0.000090567 32 1 -0.000043844 -0.000031222 0.000121809 33 1 -0.000054486 0.000052186 -0.000127122 34 1 -0.000285043 0.000218086 -0.000426919 35 1 -0.000043345 -0.000030374 -0.000016416 36 1 0.000249027 0.000537487 -0.000339327 37 1 -0.000006820 -0.000035737 0.000020914 38 1 -0.000023634 0.000028373 0.000017122 39 1 0.000000003 0.000028118 -0.000009254 40 1 0.000010117 -0.000045327 0.000003444 41 1 -0.000007595 0.000022805 -0.000012238 42 1 0.000023482 -0.000457543 -0.000152272 43 1 0.000066740 -0.000082337 -0.000058353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436362 RMS 0.000580572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014455 RMS 0.000454610 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.08D-05 DEPred=-1.81D-04 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00612 0.01117 0.01165 0.01175 Eigenvalues --- 0.01342 0.01488 0.01553 0.01612 0.01690 Eigenvalues --- 0.01691 0.01727 0.01790 0.01831 0.01923 Eigenvalues --- 0.02000 0.02047 0.02065 0.02075 0.02125 Eigenvalues --- 0.02132 0.02133 0.02165 0.02167 0.02167 Eigenvalues --- 0.02197 0.02200 0.02213 0.02229 0.02250 Eigenvalues --- 0.02255 0.02311 0.02449 0.02456 0.02515 Eigenvalues --- 0.02546 0.02687 0.04410 0.05476 0.05539 Eigenvalues --- 0.06686 0.07646 0.09222 0.12425 0.12748 Eigenvalues --- 0.15972 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16099 Eigenvalues --- 0.16565 0.17597 0.20010 0.22003 0.22008 Eigenvalues --- 0.22065 0.22974 0.23425 0.23488 0.23646 Eigenvalues --- 0.23704 0.24043 0.24212 0.24700 0.24928 Eigenvalues --- 0.24959 0.24969 0.24990 0.24997 0.24999 Eigenvalues --- 0.25000 0.26169 0.27079 0.27889 0.29448 Eigenvalues --- 0.33942 0.34420 0.34890 0.34987 0.35236 Eigenvalues --- 0.35292 0.35308 0.35368 0.35455 0.35524 Eigenvalues --- 0.35692 0.35769 0.35792 0.35840 0.35941 Eigenvalues --- 0.39997 0.40978 0.41553 0.42292 0.42329 Eigenvalues --- 0.42782 0.43750 0.44326 0.45318 0.45328 Eigenvalues --- 0.46045 0.46487 0.46532 0.46888 0.47597 Eigenvalues --- 0.48041 0.48680 0.51542 0.51716 0.51935 Eigenvalues --- 0.53307 0.53926 0.53988 0.55784 0.56560 Eigenvalues --- 0.59040 0.62260 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.31607063D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.26888 1.26888 Iteration 1 RMS(Cart)= 0.06993863 RMS(Int)= 0.00236894 Iteration 2 RMS(Cart)= 0.00387798 RMS(Int)= 0.00002430 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00002356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36824 -0.00064 0.00339 -0.01054 -0.00715 3.36110 R2 3.20774 -0.00060 0.00801 -0.02275 -0.01473 3.19301 R3 2.53853 0.00084 -0.00453 0.01315 0.00862 2.54715 R4 2.57232 0.00089 -0.00516 0.01499 0.00983 2.58215 R5 1.82730 -0.00051 0.00736 -0.02054 -0.01317 1.81413 R6 2.67338 -0.00088 0.00203 -0.00671 -0.00467 2.66871 R7 2.56980 -0.00009 -0.00090 0.00236 0.00145 2.57126 R8 2.49120 -0.00043 -0.00484 0.01274 0.00790 2.49910 R9 2.55587 -0.00092 -0.00108 0.00192 0.00085 2.55672 R10 2.49362 0.00012 -0.00055 0.00160 0.00105 2.49468 R11 2.54780 0.00016 0.00388 -0.01036 -0.00648 2.54133 R12 2.71595 0.00017 -0.00279 0.00782 0.00503 2.72098 R13 2.52770 0.00068 -0.00153 0.00486 0.00334 2.53104 R14 2.54093 -0.00044 0.00173 -0.00516 -0.00342 2.53750 R15 2.19712 0.00002 -0.00042 0.00114 0.00073 2.19785 R16 2.04333 -0.00013 0.00050 -0.00157 -0.00107 2.04226 R17 2.04053 -0.00010 0.00138 -0.00390 -0.00252 2.03800 R18 2.92381 0.00036 -0.00109 0.00370 0.00261 2.92642 R19 2.05643 -0.00045 0.00129 -0.00425 -0.00296 2.05347 R20 2.06549 0.00005 0.00272 -0.00728 -0.00456 2.06093 R21 2.96444 -0.00012 -0.00188 0.00482 0.00295 2.96738 R22 2.78255 -0.00061 -0.00024 -0.00035 -0.00060 2.78195 R23 2.63966 0.00057 0.00127 -0.00277 -0.00151 2.63815 R24 2.63853 -0.00063 -0.00111 0.00217 0.00108 2.63961 R25 2.62541 -0.00009 0.00041 -0.00123 -0.00084 2.62456 R26 2.04749 -0.00020 0.00093 -0.00285 -0.00192 2.04557 R27 2.64959 -0.00065 -0.00055 0.00070 0.00013 2.64972 R28 2.59367 0.00105 -0.00548 0.01613 0.01065 2.60432 R29 2.05817 0.00002 0.00048 -0.00125 -0.00078 2.05739 R30 2.57680 0.00055 -0.00230 0.00686 0.00458 2.58138 R31 2.62046 -0.00030 0.00187 -0.00543 -0.00356 2.61690 R32 2.04922 0.00049 0.00033 -0.00006 0.00026 2.04948 R33 2.63701 0.00066 -0.00392 0.01145 0.00753 2.64453 R34 2.04430 0.00004 0.00105 -0.00277 -0.00172 2.04257 R35 2.77754 0.00001 -0.00013 0.00038 0.00025 2.77778 R36 2.64933 -0.00002 -0.00082 0.00219 0.00137 2.65070 R37 2.65076 -0.00022 -0.00118 0.00291 0.00173 2.65249 R38 2.61959 0.00026 0.00078 -0.00178 -0.00100 2.61858 R39 2.05117 -0.00004 0.00202 -0.00555 -0.00352 2.04765 R40 2.64958 -0.00018 -0.00090 0.00222 0.00132 2.65089 R41 2.05055 -0.00002 0.00149 -0.00408 -0.00259 2.04796 R42 2.64982 -0.00006 -0.00068 0.00176 0.00108 2.65090 R43 2.70186 0.00015 0.00094 -0.00235 -0.00141 2.70046 R44 2.61876 0.00024 0.00122 -0.00303 -0.00180 2.61696 R45 2.05083 -0.00005 0.00138 -0.00382 -0.00244 2.04839 R46 2.04979 0.00002 0.00124 -0.00334 -0.00209 2.04770 A1 1.54954 0.00016 -0.00049 0.00161 0.00112 1.55066 A2 1.89256 0.00034 -0.01075 0.03030 0.01955 1.91211 A3 1.78884 -0.00092 -0.00492 0.01110 0.00618 1.79502 A4 1.78616 -0.00094 -0.00574 0.01313 0.00741 1.79357 A5 1.91428 0.00053 0.00068 -0.00061 0.00004 1.91432 A6 2.10499 -0.00022 -0.00579 0.01536 0.00954 2.11453 A7 2.25221 -0.00030 0.00395 -0.01122 -0.00731 2.24490 A8 1.95726 -0.00003 0.00289 -0.00780 -0.00490 1.95236 A9 2.00990 0.00109 0.00760 -0.01773 -0.01013 1.99978 A10 2.15114 -0.00051 -0.00423 0.01014 0.00591 2.15705 A11 2.12211 -0.00058 -0.00337 0.00759 0.00421 2.12632 A12 1.92544 0.00024 0.00235 -0.00583 -0.00347 1.92197 A13 2.21889 -0.00020 -0.00415 0.01066 0.00650 2.22539 A14 2.13886 -0.00004 0.00181 -0.00484 -0.00303 2.13582 A15 1.93425 -0.00001 0.00282 -0.00769 -0.00489 1.92936 A16 1.88123 -0.00014 -0.00450 0.01137 0.00687 1.88810 A17 1.91833 -0.00001 0.00182 -0.00518 -0.00338 1.91495 A18 1.92759 0.00019 -0.00347 0.01039 0.00692 1.93452 A19 1.88600 -0.00002 0.00193 -0.00516 -0.00325 1.88274 A20 1.91668 -0.00001 0.00142 -0.00382 -0.00238 1.91429 A21 1.82725 -0.00089 0.00044 -0.00200 -0.00156 1.82568 A22 1.94484 0.00087 -0.00149 0.00966 0.00817 1.95301 A23 1.96010 0.00059 -0.00602 0.01748 0.01147 1.97157 A24 1.90113 0.00122 -0.00167 0.00882 0.00706 1.90819 A25 1.96331 0.00010 0.00788 -0.02307 -0.01519 1.94812 A26 1.86792 -0.00175 0.00091 -0.01048 -0.00960 1.85832 A27 2.08197 0.00201 0.00306 -0.00298 0.00001 2.08197 A28 2.11565 -0.00159 -0.00570 0.01224 0.00646 2.12211 A29 2.07948 -0.00038 0.00227 -0.00677 -0.00453 2.07495 A30 2.08240 -0.00011 0.00293 -0.00852 -0.00563 2.07677 A31 2.12751 0.00059 0.00101 -0.00073 0.00024 2.12775 A32 2.07046 -0.00048 -0.00504 0.01175 0.00667 2.07713 A33 2.07153 -0.00010 0.00278 -0.00786 -0.00509 2.06644 A34 2.09237 -0.00015 -0.00062 0.00121 0.00059 2.09296 A35 2.11783 0.00025 -0.00271 0.00790 0.00514 2.12298 A36 2.04564 0.00057 -0.00620 0.01839 0.01219 2.05783 A37 2.07950 -0.00034 0.00293 -0.00914 -0.00623 2.07327 A38 2.15611 -0.00024 0.00257 -0.00782 -0.00527 2.15085 A39 2.14559 -0.00146 0.01546 -0.04518 -0.02964 2.11595 A40 2.07356 -0.00106 0.00356 -0.01173 -0.00826 2.06530 A41 2.11787 -0.00005 0.00833 -0.02224 -0.01401 2.10386 A42 2.08984 0.00116 -0.01186 0.03510 0.02325 2.11309 A43 2.22625 -0.00020 -0.00102 0.00221 0.00118 2.22743 A44 2.04954 -0.00037 -0.00015 -0.00107 -0.00123 2.04832 A45 2.00739 0.00057 0.00112 -0.00108 0.00002 2.00741 A46 1.96662 -0.00000 -0.00180 0.00491 0.00311 1.96973 A47 2.19415 -0.00039 -0.00150 0.00313 0.00161 2.19576 A48 2.12101 0.00040 0.00364 -0.00894 -0.00532 2.11570 A49 1.94697 0.00009 -0.00077 0.00221 0.00145 1.94842 A50 2.10285 -0.00004 0.00231 -0.00626 -0.00395 2.09891 A51 2.23306 -0.00004 -0.00145 0.00393 0.00248 2.23555 A52 2.00427 -0.00021 0.00016 -0.00098 -0.00082 2.00345 A53 2.09061 0.00021 -0.00205 0.00604 0.00399 2.09460 A54 2.18822 -0.00000 0.00182 -0.00495 -0.00313 2.18509 A55 2.12261 0.00009 0.00321 -0.00849 -0.00528 2.11734 A56 2.08059 -0.00011 -0.00058 0.00133 0.00075 2.08133 A57 2.07998 0.00002 -0.00263 0.00717 0.00453 2.08452 A58 2.10590 -0.00002 0.00167 -0.00457 -0.00290 2.10300 A59 2.10403 0.00003 -0.00258 0.00706 0.00448 2.10852 A60 2.07316 -0.00001 0.00089 -0.00245 -0.00156 2.07161 A61 2.08911 -0.00002 0.00191 -0.00523 -0.00331 2.08580 A62 2.10322 0.00003 0.00155 -0.00410 -0.00255 2.10067 A63 2.09085 -0.00001 -0.00347 0.00934 0.00587 2.09671 A64 2.09636 0.00004 -0.00437 0.01194 0.00757 2.10393 A65 2.09183 0.00001 0.00175 -0.00472 -0.00297 2.08885 A66 2.09499 -0.00005 0.00262 -0.00721 -0.00459 2.09040 A67 2.08961 -0.00003 0.00318 -0.00871 -0.00552 2.08409 A68 2.09046 0.00001 -0.00372 0.01007 0.00635 2.09680 A69 2.10312 0.00002 0.00053 -0.00136 -0.00083 2.10229 A70 2.10538 0.00001 0.00022 -0.00058 -0.00036 2.10503 A71 2.07549 0.00001 -0.00288 0.00783 0.00494 2.08043 A72 2.10231 -0.00002 0.00266 -0.00725 -0.00459 2.09772 A73 3.14109 -0.00006 -0.00143 0.00181 0.00039 3.14148 A74 3.14136 -0.00002 -0.00053 0.00064 0.00011 3.14146 D1 -0.01050 0.00017 0.00761 -0.01324 -0.00563 -0.01613 D2 3.07471 0.00019 0.01486 -0.03169 -0.01685 3.05786 D3 0.00332 -0.00020 -0.00952 0.01735 0.00782 0.01115 D4 3.12090 -0.00004 -0.00569 0.01287 0.00718 3.12807 D5 -2.89458 -0.00067 -0.00290 -0.00253 -0.00542 -2.89999 D6 -0.84222 0.00069 -0.00536 0.01161 0.00620 -0.83603 D7 1.25331 -0.00054 -0.00938 0.01701 0.00767 1.26098 D8 0.00354 0.00006 0.00161 -0.00273 -0.00110 0.00244 D9 3.13660 0.00004 0.00144 -0.00302 -0.00158 3.13502 D10 -0.01286 -0.00006 -0.00191 0.00393 0.00202 -0.01084 D11 3.12943 -0.00001 -0.00279 0.00729 0.00448 3.13392 D12 -0.01465 0.00000 -0.00060 0.00205 0.00146 -0.01319 D13 -3.00667 -0.00007 0.00616 -0.01905 -0.01297 -3.01963 D14 0.00689 -0.00004 -0.00062 0.00038 -0.00025 0.00664 D15 -3.12632 -0.00002 -0.00044 0.00064 0.00020 -3.12612 D16 0.01822 0.00005 0.00176 -0.00417 -0.00240 0.01582 D17 -3.12403 0.00000 0.00259 -0.00733 -0.00472 -3.12875 D18 2.99392 0.00015 -0.00691 0.02232 0.01537 3.00929 D19 -0.14833 0.00010 -0.00608 0.01916 0.01305 -0.13528 D20 1.72361 0.00018 -0.01830 0.05168 0.03338 1.75699 D21 -0.38757 0.00004 -0.01288 0.03633 0.02346 -0.36411 D22 -2.47608 0.00015 -0.01294 0.03711 0.02418 -2.45190 D23 -1.23633 0.00001 -0.00948 0.02433 0.01483 -1.22150 D24 2.93568 -0.00013 -0.00406 0.00898 0.00490 2.94058 D25 0.84717 -0.00002 -0.00413 0.00976 0.00563 0.85279 D26 0.01493 -0.00009 -0.00341 0.00505 0.00163 0.01656 D27 -3.07296 -0.00008 -0.01015 0.02221 0.01204 -3.06092 D28 -0.01265 -0.00006 -0.00411 0.00870 0.00457 -0.00807 D29 -3.14029 0.00003 0.00035 0.00056 0.00089 -3.13939 D30 1.19979 0.00037 0.01305 -0.01757 -0.00453 1.19526 D31 -0.88222 -0.00076 0.01537 -0.03211 -0.01675 -0.89897 D32 -2.95018 0.00056 0.01048 -0.01067 -0.00016 -2.95035 D33 -2.99986 0.00032 0.00701 -0.00162 0.00538 -2.99448 D34 1.20131 -0.00082 0.00933 -0.01615 -0.00684 1.19447 D35 -0.86665 0.00050 0.00444 0.00528 0.00975 -0.85690 D36 -0.90304 0.00040 0.00788 -0.00331 0.00455 -0.89849 D37 -2.98505 -0.00073 0.01020 -0.01785 -0.00767 -2.99272 D38 1.23017 0.00059 0.00531 0.00359 0.00892 1.23909 D39 -0.05180 -0.00074 -0.06882 -0.02408 -0.09290 -0.14471 D40 -3.07403 -0.00111 -0.06536 -0.04790 -0.11331 3.09584 D41 1.95537 -0.00062 -0.07010 -0.01585 -0.08590 1.86947 D42 -1.06686 -0.00098 -0.06664 -0.03967 -0.10630 -1.17316 D43 -2.20091 -0.00084 -0.06104 -0.04477 -0.10578 -2.30669 D44 1.06005 -0.00120 -0.05758 -0.06859 -0.12619 0.93386 D45 0.13848 -0.00047 -0.00314 -0.00067 -0.00382 0.13466 D46 -2.99936 -0.00040 0.00633 -0.02258 -0.01626 -3.01562 D47 -1.91772 0.00021 -0.00494 0.00567 0.00080 -1.91692 D48 1.22762 0.00028 0.00453 -0.01624 -0.01164 1.21598 D49 2.27810 -0.00021 -0.00813 0.01518 0.00698 2.28508 D50 -0.85974 -0.00014 0.00134 -0.00674 -0.00546 -0.86520 D51 -3.05431 0.00001 0.00672 -0.02228 -0.01555 -3.06986 D52 0.00552 -0.00012 -0.00844 0.01450 0.00607 0.01159 D53 -0.02959 0.00027 0.00277 0.00235 0.00505 -0.02454 D54 3.03024 0.00014 -0.01239 0.03913 0.02667 3.05691 D55 0.03024 -0.00058 -0.00434 -0.00197 -0.00634 0.02390 D56 3.10625 0.00030 -0.00358 0.01649 0.01288 3.11913 D57 -2.99216 -0.00110 -0.00093 -0.02600 -0.02697 -3.01913 D58 0.08386 -0.00022 -0.00018 -0.00755 -0.00775 0.07611 D59 3.13671 -0.00002 0.00680 -0.01933 -0.01252 3.12419 D60 -0.06281 -0.00007 -0.00356 0.00581 0.00223 -0.06057 D61 0.07419 0.00006 0.02115 -0.05436 -0.03322 0.04097 D62 -3.12532 0.00001 0.01079 -0.02922 -0.01847 3.13939 D63 -3.10164 -0.00017 -0.00987 0.02006 0.01019 -3.09145 D64 0.10425 -0.00002 0.00103 -0.00342 -0.00239 0.10186 D65 0.09856 -0.00012 0.00049 -0.00508 -0.00460 0.09396 D66 -2.97874 0.00003 0.01138 -0.02856 -0.01718 -2.99592 D67 -0.04330 0.00016 0.00256 -0.00119 0.00136 -0.04194 D68 3.03092 -0.00000 -0.00887 0.02342 0.01455 3.04547 D69 3.02710 0.00087 -0.00224 0.02711 0.02480 3.05190 D70 -0.04721 -0.00000 -0.00280 0.00770 0.00490 -0.04231 D71 0.07506 0.00006 -0.00023 0.00222 0.00198 0.07704 D72 -3.12757 0.00006 0.00745 -0.01729 -0.00984 -3.13741 D73 -3.07021 -0.00002 -0.00952 0.02369 0.01417 -3.05604 D74 0.01035 -0.00002 -0.00183 0.00417 0.00235 0.01270 D75 0.00443 0.00020 0.01000 -0.01890 -0.00890 -0.00446 D76 3.13117 0.00010 0.00521 -0.01013 -0.00493 3.12625 D77 -3.11091 0.00003 0.00576 -0.01384 -0.00808 -3.11899 D78 0.01583 -0.00007 0.00097 -0.00507 -0.00411 0.01172 D79 -2.97302 -0.00005 -0.00327 0.00674 0.00347 -2.96955 D80 0.16696 -0.00004 -0.00349 0.00747 0.00398 0.17094 D81 0.18410 0.00006 0.00172 -0.00237 -0.00065 0.18345 D82 -2.95910 0.00006 0.00150 -0.00164 -0.00014 -2.95924 D83 -3.13609 0.00000 0.00100 -0.00256 -0.00157 -3.13766 D84 0.02031 -0.00000 0.00252 -0.00666 -0.00414 0.01617 D85 0.00711 -0.00000 0.00121 -0.00329 -0.00208 0.00503 D86 -3.11968 -0.00001 0.00274 -0.00739 -0.00465 -3.12433 D87 3.13660 -0.00001 -0.00126 0.00313 0.00188 3.13848 D88 -0.00354 0.00000 -0.00230 0.00602 0.00372 0.00018 D89 -0.00656 -0.00000 -0.00146 0.00383 0.00237 -0.00419 D90 3.13648 0.00001 -0.00251 0.00672 0.00422 3.14070 D91 -0.00253 0.00000 -0.00011 0.00041 0.00030 -0.00223 D92 -3.13903 0.00000 0.00039 -0.00095 -0.00056 -3.13959 D93 3.12451 0.00001 -0.00165 0.00452 0.00287 3.12738 D94 -0.01199 0.00001 -0.00114 0.00316 0.00202 -0.00997 D95 -0.00268 0.00000 -0.00075 0.00198 0.00122 -0.00145 D96 3.14120 0.00000 0.00009 -0.00018 -0.00008 3.14111 D97 3.13386 0.00000 -0.00124 0.00329 0.00205 3.13591 D98 -0.00545 0.00000 -0.00039 0.00114 0.00075 -0.00471 D99 0.00322 -0.00000 0.00050 -0.00143 -0.00093 0.00229 D100 -3.14015 -0.00000 0.00133 -0.00349 -0.00216 3.14087 D101 -3.14066 -0.00001 -0.00035 0.00073 0.00038 -3.14028 D102 -0.00084 -0.00000 0.00048 -0.00133 -0.00085 -0.00170 D103 0.00144 0.00000 0.00062 -0.00150 -0.00088 0.00056 D104 3.14157 -0.00000 0.00168 -0.00442 -0.00274 3.13883 D105 -3.13836 0.00000 -0.00021 0.00056 0.00035 -3.13801 D106 0.00176 -0.00000 0.00085 -0.00236 -0.00151 0.00026 Item Value Threshold Converged? Maximum Force 0.002014 0.000002 NO RMS Force 0.000455 0.000001 NO Maximum Displacement 0.439306 0.000006 NO RMS Displacement 0.071242 0.000004 NO Predicted change in Energy=-4.494096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.164995 5.317282 7.767964 2 9 0 0.034076 7.448631 1.179760 3 9 0 2.855258 10.146216 4.986526 4 8 0 2.680237 5.889482 5.054777 5 1 0 1.738162 5.709731 5.012656 6 7 0 4.816533 6.178972 1.551901 7 7 0 4.830544 8.184920 2.583568 8 7 0 4.678712 7.188770 3.486411 9 7 0 1.860619 7.706980 8.770349 10 7 0 -0.054975 9.180274 15.972684 11 6 0 4.913737 7.531485 1.439525 12 6 0 4.660929 6.002462 2.853264 13 6 0 4.398335 7.473537 4.869724 14 6 0 2.891275 7.281121 5.169545 15 6 0 2.045575 8.090050 4.122559 16 6 0 1.355114 7.401163 3.123734 17 6 0 0.679743 8.125642 2.150114 18 6 0 0.615371 9.525837 2.187479 19 6 0 1.339834 10.179055 3.161004 20 6 0 2.059302 9.486493 4.093049 21 6 0 2.530268 7.809342 6.495390 22 6 0 2.170904 7.089953 7.622783 23 6 0 1.764445 5.486482 9.400725 24 6 0 1.638575 6.831955 9.764387 25 6 0 1.281010 7.317377 11.104997 26 6 0 1.242818 6.451339 12.207748 27 6 0 0.898952 6.926318 13.463256 28 6 0 0.590289 8.284860 13.627327 29 6 0 0.629146 9.161989 12.533266 30 6 0 0.973264 8.675206 11.283307 31 6 0 0.234608 8.778587 14.920316 32 1 0 5.056297 8.044603 0.499131 33 1 0 4.537429 5.069037 3.379148 34 1 0 1.376081 6.321120 3.054387 35 1 0 -0.037342 10.039674 1.483731 36 1 0 2.549606 8.885915 6.625173 37 1 0 1.615509 4.612095 10.018440 38 1 0 1.491730 5.402419 12.098537 39 1 0 0.871935 6.255659 14.314117 40 1 0 0.388740 10.210405 12.667441 41 1 0 1.004766 9.341013 10.428972 42 1 0 4.705854 8.495432 5.074595 43 1 0 4.956742 6.787120 5.507231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.244853 0.000000 3 F 5.615289 5.452293 0.000000 4 O 2.820332 4.944580 4.260877 0.000000 5 H 2.815657 4.540790 4.575039 0.959994 0.000000 6 N 6.812679 4.962098 5.601988 4.113113 4.655467 7 N 6.496650 5.051624 3.677315 3.999966 4.646488 8 N 5.305935 5.192380 3.784418 2.853388 3.628197 9 N 2.609229 7.811533 4.610477 4.216699 4.257259 10 N 9.336402 14.894197 11.406058 11.726525 11.635386 11 C 7.246200 4.887273 4.863679 4.555737 5.115694 12 C 5.554587 5.128332 4.998195 2.963539 3.645714 13 C 4.247003 5.715174 3.088356 2.344213 3.194989 14 C 3.337054 4.910196 2.871160 1.412221 1.955389 15 C 4.581646 3.621824 2.372730 2.472716 2.559822 16 C 5.154352 2.350835 3.640844 2.787483 2.564312 17 C 6.453921 1.347893 4.106193 4.176057 3.892432 18 C 7.159266 2.380795 3.638218 5.070320 4.879032 19 C 6.748467 3.617395 2.372787 4.876832 4.854084 20 C 5.558641 4.091659 1.366412 3.774781 3.900351 21 C 2.821920 5.883621 2.800584 2.404936 2.689664 22 C 1.778616 6.797590 4.093768 2.880140 2.984131 23 C 1.689667 8.627193 6.510618 4.459635 4.393822 24 C 2.560675 8.755029 5.940757 4.914646 4.883467 25 C 3.989686 10.004119 6.922159 6.371961 6.317446 26 C 4.674203 11.138768 8.270316 7.317571 7.250151 27 C 6.052124 12.324978 9.276304 8.657397 8.578869 28 C 6.754135 12.488017 9.124591 9.142993 9.064295 29 C 6.312583 11.497469 7.929537 8.416892 8.349105 30 C 5.005349 10.220970 6.734629 7.033392 6.978551 31 C 8.176990 13.806226 10.364285 10.566782 10.480471 32 H 8.284554 5.103052 5.421998 5.571725 6.069065 33 H 4.995175 5.547969 5.584900 2.632494 3.303745 34 H 4.883430 2.566414 4.533485 2.426664 2.083199 35 H 8.163507 2.609790 4.544013 6.112421 5.861240 36 H 3.766834 6.168160 2.089724 3.385531 3.653326 37 H 2.421542 9.416428 7.581796 5.234817 5.126180 38 H 4.383422 11.204080 8.656992 7.159911 7.096821 39 H 6.738299 13.215011 10.299221 9.441367 9.357647 40 H 7.148609 11.820321 8.067483 9.048424 8.981800 41 H 4.961603 9.490588 5.804558 6.603199 6.562054 42 H 4.879636 6.171794 2.481441 3.300681 4.070769 43 H 3.881391 6.587658 3.996360 2.488562 3.429960 6 7 8 9 10 6 N 0.000000 7 N 2.255739 0.000000 8 N 2.186553 1.352957 0.000000 9 N 7.948473 6.879328 6.010840 0.000000 10 N 15.514457 14.287318 13.501144 7.596954 0.000000 11 C 1.360650 1.320125 2.088643 7.943130 15.447307 12 C 1.322464 2.205590 1.344812 6.764542 14.298861 13 C 3.585908 2.432978 1.439882 4.659332 12.083900 14 C 4.243665 3.356322 2.456909 3.769536 11.357596 15 C 4.235411 3.183324 2.854891 4.667216 12.084136 16 C 3.993223 3.603425 3.350067 5.677440 13.047954 17 C 4.610902 4.173793 4.319163 6.737749 13.882201 18 C 5.408810 4.441016 4.864138 6.942123 13.805820 19 C 5.538710 4.061412 4.493974 6.152002 12.926028 20 C 4.999945 3.413563 3.536785 5.008321 12.070198 21 C 5.685349 4.553535 3.748983 2.373679 9.918772 22 C 6.684672 5.802270 4.838228 1.339368 8.890715 23 C 8.449781 7.947085 6.809541 2.310245 7.755323 24 C 8.830103 7.973917 6.984464 1.342789 6.850231 25 C 10.249757 9.271817 8.342888 2.436866 5.380485 26 C 11.242450 10.416426 9.402707 3.711337 4.827638 27 C 12.561303 11.636542 10.672062 4.853618 3.505356 28 C 12.965793 11.830231 10.988849 5.053505 2.592071 29 C 12.125302 10.844487 10.106343 4.218189 3.506844 30 C 10.756494 9.529138 8.759648 2.835457 4.827279 31 C 14.368944 13.178408 12.369793 6.450918 1.163051 32 H 2.155549 2.101316 3.130313 8.873522 16.335412 33 H 2.156081 3.229178 2.127142 6.571842 14.021041 34 H 3.756911 3.953320 3.441923 5.901493 13.308084 35 H 6.202400 5.324102 5.863407 7.882799 14.514428 36 H 6.180986 4.693469 4.155145 2.542906 9.708061 37 H 9.186073 8.853183 7.660932 3.346060 7.688419 38 H 11.085525 10.460622 9.355032 4.064961 5.627922 39 H 13.358139 12.529901 11.515271 5.815255 3.487603 40 H 12.625887 11.203424 10.574756 4.860132 3.490371 41 H 10.165159 8.804743 8.144273 2.480640 5.646382 42 H 4.217536 2.513401 2.056802 4.730288 11.912298 43 H 4.004264 3.243081 2.079023 4.591303 11.847793 11 12 13 14 15 11 C 0.000000 12 C 2.097732 0.000000 13 C 3.469188 2.509807 0.000000 14 C 4.250421 3.183049 1.548595 0.000000 15 C 3.966991 3.578996 2.544370 1.570271 0.000000 16 C 3.939205 3.599713 3.509261 2.561160 1.396049 17 C 4.334128 4.566416 4.652897 3.836802 2.399439 18 C 4.797168 5.405921 5.071211 4.371636 2.802054 19 C 4.769266 5.344933 4.426508 3.852171 2.405536 20 C 4.360166 4.521505 3.182183 2.591271 1.396823 21 C 5.596418 4.590165 2.499045 1.472144 2.438042 22 C 6.778699 5.489188 3.562011 2.563954 3.642454 23 C 8.802316 7.178098 5.604973 4.732162 5.892082 24 C 8.973258 7.588564 5.655583 4.783679 5.794711 25 C 10.327821 9.013543 6.972856 6.150111 7.066543 26 C 11.427904 9.969521 8.052873 7.276143 8.288550 27 C 12.690738 11.295040 9.294833 8.537030 9.482491 28 C 12.953852 11.741375 9.584104 8.822477 9.617505 29 C 12.003639 10.951727 8.705603 7.929645 8.596238 30 C 10.664683 9.581653 7.369475 6.557464 7.264198 31 C 14.324149 13.149637 10.956924 10.216547 10.970198 32 H 1.080719 3.141432 4.456581 5.204132 4.711236 33 H 3.157118 1.078466 2.832453 3.287653 3.986040 34 H 4.072809 3.306391 3.709115 2.773321 2.172171 35 H 5.550328 6.344167 6.142087 5.456338 3.886257 36 H 5.857862 5.196084 2.914483 2.193389 2.674047 37 H 9.643595 7.908695 6.514694 5.680058 6.858756 38 H 11.395507 9.791779 8.061861 7.314313 8.434828 39 H 13.554299 12.073597 10.154569 9.420855 10.421625 40 H 12.398318 11.501150 9.185406 8.429818 8.958572 41 H 9.968179 9.050128 6.775619 5.955136 6.512990 42 H 3.766450 3.339347 1.086651 2.185467 2.854434 43 H 4.135475 2.783296 1.090597 2.150401 3.477044 16 17 18 19 20 16 C 0.000000 17 C 1.388860 0.000000 18 C 2.436808 1.402172 0.000000 19 C 2.778184 2.382042 1.378148 0.000000 20 C 2.405006 2.744102 2.391167 1.366010 0.000000 21 C 3.593837 4.733488 5.017099 4.260376 2.967472 22 C 4.582992 5.765962 6.155952 5.490055 4.267890 23 C 6.575270 7.791861 8.346717 7.818865 6.652703 24 C 6.671029 7.782682 8.106386 7.409251 6.275959 25 C 7.982047 9.011368 9.211000 8.443915 7.380937 26 C 9.134226 10.211579 10.500096 9.785134 8.702135 27 C 10.360467 11.378647 11.575019 10.812542 9.782724 28 C 10.568413 11.478666 11.506988 10.662725 9.721336 29 C 9.600356 10.434865 10.352192 9.454036 8.566674 30 C 8.267263 9.154419 9.142525 8.268479 7.316931 31 C 11.929468 12.794630 12.760428 11.893875 11.002743 32 H 4.582718 4.678305 4.976584 5.045150 4.896659 33 H 3.953628 5.072977 6.055219 6.031955 5.115143 34 H 1.082470 2.135157 3.405939 3.859578 3.400764 35 H 3.404450 2.149836 1.088725 2.174691 3.392707 36 H 3.986399 4.909232 4.883021 3.890531 2.648159 37 H 7.442021 8.667827 9.298876 8.836938 7.685504 38 H 9.195691 10.346322 10.770313 10.135029 9.004978 39 H 11.259233 12.308401 12.562454 11.832324 10.785099 40 H 9.995402 10.725907 10.504742 9.553947 8.765559 41 H 7.566523 8.373903 8.252757 7.323793 6.424728 42 H 4.028740 4.989881 5.111675 4.222145 2.991634 43 H 4.362320 5.599518 6.113004 5.485620 4.204960 21 22 23 24 25 21 C 0.000000 22 C 1.384803 0.000000 23 C 3.797780 2.428457 0.000000 24 C 3.526577 2.221802 1.399426 0.000000 25 C 4.801162 3.601312 2.547632 1.469940 0.000000 26 C 6.011051 4.721342 3.013706 2.504297 1.402690 27 C 7.210554 5.979612 4.396177 3.773271 2.420801 28 C 7.406360 6.323028 5.203242 4.258185 2.788416 29 C 6.473011 5.548260 4.960954 3.756952 2.422286 30 C 5.108634 4.164950 3.786562 2.479381 1.403639 31 C 8.785720 7.736583 6.606379 5.687188 4.217434 32 H 6.510859 7.744887 9.829478 9.949689 11.281225 33 H 4.609656 5.262412 6.642521 7.230665 8.680325 34 H 3.922684 4.700329 6.412757 6.734535 8.112576 35 H 6.056709 7.159969 9.308962 9.037003 10.085520 36 H 1.084540 2.089047 4.458285 3.860491 4.913092 37 H 4.844693 3.491048 1.080882 2.234469 2.934458 38 H 6.186040 4.831295 2.712864 2.741057 2.167622 39 H 8.142266 6.867118 5.052686 4.649720 3.404855 40 H 6.960277 6.193698 5.905883 4.626417 3.406903 41 H 4.488457 3.781778 4.061012 2.671846 2.151378 42 H 2.687481 3.859353 6.034987 5.845469 7.034424 43 H 2.812325 3.511149 5.200165 5.397742 6.717676 26 27 28 29 30 26 C 0.000000 27 C 1.385694 0.000000 28 C 2.408899 1.402793 0.000000 29 C 2.798245 2.436370 1.402795 0.000000 30 C 2.423393 2.795766 2.406962 1.384836 0.000000 31 C 3.713569 2.448525 1.429020 2.449626 3.712699 32 H 12.416635 13.660257 13.869119 12.871232 11.548475 33 H 9.524148 10.880131 11.443190 10.762193 9.390605 34 H 9.155257 10.437360 10.782430 9.923588 8.568496 35 H 11.380663 12.412842 12.285772 11.104357 9.945591 36 H 6.228964 7.302332 7.295912 6.218516 4.922140 37 H 2.883537 4.211394 5.250175 5.291388 4.303631 38 H 1.083568 2.129816 3.385005 3.881676 3.412410 39 H 2.147705 1.083734 2.160709 3.417182 3.879470 40 H 3.882183 3.417436 2.160955 1.083963 2.148099 41 H 3.401607 3.879282 3.393630 2.145039 1.083596 42 H 8.188578 9.344745 9.493757 8.526172 7.246562 43 H 7.668306 8.932154 9.340508 8.586807 7.266088 31 32 33 34 35 31 C 0.000000 32 H 15.223600 0.000000 33 H 12.863654 4.173453 0.000000 34 H 12.171376 4.800387 3.415743 0.000000 35 H 13.498375 5.558318 7.016292 4.276957 0.000000 36 H 8.612789 6.672308 5.390425 4.550368 5.870084 37 H 6.579888 10.688235 7.268192 7.174687 10.248501 38 H 4.576167 12.419077 9.242032 9.091426 11.684018 39 H 2.671858 14.545207 11.593855 11.271201 13.407623 40 H 2.673820 13.211531 11.398143 10.416918 11.193125 41 H 4.591475 10.802653 8.968250 7.977602 9.032798 42 H 10.817137 4.610958 3.826630 4.460523 6.146291 43 H 10.717774 5.164517 2.767014 4.365173 7.190864 36 37 38 39 40 36 H 0.000000 37 H 5.536455 0.000000 38 H 6.573549 2.228617 0.000000 39 H 8.297751 4.659082 2.453765 0.000000 40 H 6.552298 6.313734 4.965579 4.311037 0.000000 41 H 4.130681 4.785834 4.305474 4.963004 2.479127 42 H 2.684432 7.005151 8.320642 10.251063 8.901118 43 H 3.383643 6.020430 7.574234 9.722620 9.157190 41 42 43 41 H 0.000000 42 H 6.563719 0.000000 43 H 6.809113 1.780014 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3412923 0.0580399 0.0549607 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1419801390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0972456746 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.002751 0.007854 -0.004019 Rot= 1.000000 -0.000327 0.000093 -0.000375 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2076 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2816 1776. Error on total polarization charges = 0.00572 SCF Done: E(RAPFD) = -1753.57583189 A.U. after 15 cycles NFock= 15 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 0.001403889 -0.000257182 -0.002627146 2 9 0.000012870 0.001441051 0.001802335 3 9 0.002125103 0.000601366 -0.000960742 4 8 0.006669795 0.000793325 0.001129283 5 1 -0.006869222 0.000295978 -0.000497020 6 7 0.000016761 -0.002825045 0.000566222 7 7 -0.000366906 0.004245993 0.002664992 8 7 0.000652211 0.003548301 -0.001466484 9 7 -0.000514234 -0.001641333 0.001063906 10 7 0.000204524 -0.000322923 -0.000771025 11 6 -0.001257058 -0.004931309 0.007159697 12 6 0.001270229 0.001154893 -0.006593174 13 6 -0.001650632 -0.000458207 -0.003281679 14 6 -0.001111500 0.002952899 -0.000568622 15 6 0.000787851 0.000897061 0.000762165 16 6 -0.000727299 0.000696418 0.000637594 17 6 0.000141441 0.000156517 -0.002476819 18 6 0.001157157 -0.001130792 -0.000003815 19 6 -0.001392312 -0.002895307 -0.000904761 20 6 0.000582552 -0.000627877 0.000636412 21 6 -0.000371356 -0.001940188 0.002624924 22 6 0.000819245 0.001111744 -0.001520688 23 6 -0.001510174 0.001205643 0.001629715 24 6 0.000520494 -0.000203539 0.000777771 25 6 0.000186049 -0.000432152 -0.000506306 26 6 -0.000467054 0.002181137 -0.000437007 27 6 -0.000125969 0.001750934 -0.001231937 28 6 -0.000247227 0.000154307 0.000977968 29 6 0.000324264 -0.002456935 0.000439612 30 6 0.000350729 -0.001460852 -0.000345933 31 6 -0.000429360 0.000618314 0.001780127 32 1 -0.000101505 -0.000009105 -0.000070001 33 1 -0.000189199 -0.001051221 -0.000538596 34 1 0.000458455 -0.000612573 -0.000516510 35 1 -0.000406032 0.000148541 -0.000183977 36 1 -0.000513680 -0.000628501 -0.000523803 37 1 -0.000437460 -0.000305973 0.000820576 38 1 0.000452172 -0.001025939 -0.000491859 39 1 -0.000190532 0.000017645 0.001079541 40 1 -0.000227013 0.000604801 0.000652919 41 1 0.000330224 -0.000001765 -0.001040280 42 1 -0.000443701 0.001589112 -0.000609482 43 1 0.001083409 -0.000947260 0.000961906 ------------------------------------------------------------------- Cartesian Forces: Max 0.007159697 RMS 0.001762860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006707315 RMS 0.001380835 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= 7.85D-04 DEPred=-4.49D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 2.88D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00909 0.01148 0.01166 0.01210 Eigenvalues --- 0.01449 0.01534 0.01547 0.01584 0.01690 Eigenvalues --- 0.01690 0.01735 0.01792 0.01831 0.01931 Eigenvalues --- 0.02029 0.02062 0.02065 0.02114 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02176 Eigenvalues --- 0.02197 0.02200 0.02206 0.02239 0.02252 Eigenvalues --- 0.02255 0.02315 0.02447 0.02456 0.02516 Eigenvalues --- 0.02552 0.03112 0.04617 0.05537 0.06166 Eigenvalues --- 0.06859 0.07490 0.09188 0.12640 0.14896 Eigenvalues --- 0.15984 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16122 Eigenvalues --- 0.16662 0.18469 0.20342 0.22002 0.22045 Eigenvalues --- 0.22162 0.22977 0.23462 0.23570 0.23651 Eigenvalues --- 0.23720 0.24096 0.24580 0.24861 0.24965 Eigenvalues --- 0.24972 0.24981 0.24997 0.24999 0.25000 Eigenvalues --- 0.26103 0.26964 0.27264 0.27843 0.28979 Eigenvalues --- 0.34336 0.34405 0.34894 0.35006 0.35255 Eigenvalues --- 0.35299 0.35316 0.35384 0.35455 0.35524 Eigenvalues --- 0.35734 0.35769 0.35813 0.35891 0.35950 Eigenvalues --- 0.40061 0.40994 0.41530 0.42324 0.42361 Eigenvalues --- 0.42681 0.43803 0.44356 0.45317 0.45373 Eigenvalues --- 0.46037 0.46515 0.46557 0.46835 0.47606 Eigenvalues --- 0.48085 0.48667 0.51520 0.51675 0.52096 Eigenvalues --- 0.53831 0.53994 0.54423 0.55751 0.56674 Eigenvalues --- 0.59666 0.62894 1.26179 RFO step: Lambda=-1.77994016D-04 EMin= 2.30585491D-03 Quartic linear search produced a step of -0.74795. Iteration 1 RMS(Cart)= 0.05924002 RMS(Int)= 0.00128897 Iteration 2 RMS(Cart)= 0.00197466 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00001374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36110 0.00034 0.00535 -0.00161 0.00373 3.36483 R2 3.19301 0.00302 0.01102 -0.00032 0.01069 3.20370 R3 2.54715 -0.00203 -0.00645 0.00079 -0.00566 2.54149 R4 2.58215 0.00090 -0.00735 0.00234 -0.00501 2.57714 R5 1.81413 0.00671 0.00985 0.00126 0.01111 1.82524 R6 2.66871 -0.00109 0.00350 -0.00218 0.00131 2.67002 R7 2.57126 -0.00083 -0.00109 -0.00043 -0.00150 2.56975 R8 2.49910 -0.00560 -0.00591 -0.00177 -0.00767 2.49142 R9 2.55672 -0.00377 -0.00063 -0.00244 -0.00308 2.55364 R10 2.49468 0.00005 -0.00079 0.00020 -0.00058 2.49410 R11 2.54133 0.00367 0.00485 0.00121 0.00605 2.54737 R12 2.72098 -0.00168 -0.00376 -0.00030 -0.00406 2.71693 R13 2.53104 0.00089 -0.00250 0.00137 -0.00112 2.52992 R14 2.53750 0.00013 0.00256 -0.00073 0.00184 2.53934 R15 2.19785 -0.00086 -0.00054 -0.00008 -0.00063 2.19722 R16 2.04226 0.00004 0.00080 -0.00026 0.00053 2.04280 R17 2.03800 0.00067 0.00189 0.00005 0.00194 2.03995 R18 2.92642 -0.00069 -0.00195 0.00033 -0.00163 2.92479 R19 2.05347 0.00125 0.00221 -0.00008 0.00214 2.05561 R20 2.06093 0.00171 0.00341 0.00085 0.00426 2.06519 R21 2.96738 -0.00135 -0.00220 -0.00122 -0.00342 2.96396 R22 2.78195 0.00114 0.00045 -0.00014 0.00030 2.78225 R23 2.63815 0.00097 0.00113 0.00102 0.00215 2.64030 R24 2.63961 -0.00136 -0.00081 -0.00128 -0.00210 2.63751 R25 2.62456 0.00005 0.00063 -0.00020 0.00045 2.62502 R26 2.04557 0.00065 0.00144 -0.00004 0.00140 2.04697 R27 2.64972 -0.00248 -0.00010 -0.00214 -0.00223 2.64749 R28 2.60432 -0.00110 -0.00797 0.00165 -0.00632 2.59800 R29 2.05739 0.00043 0.00058 0.00026 0.00084 2.05824 R30 2.58138 0.00026 -0.00343 0.00118 -0.00227 2.57912 R31 2.61690 0.00033 0.00267 -0.00053 0.00214 2.61903 R32 2.04948 -0.00070 -0.00020 0.00025 0.00006 2.04954 R33 2.64453 -0.00089 -0.00563 0.00103 -0.00460 2.63993 R34 2.04257 0.00078 0.00129 0.00042 0.00171 2.04429 R35 2.77778 -0.00007 -0.00018 -0.00000 -0.00019 2.77760 R36 2.65070 -0.00071 -0.00103 -0.00027 -0.00130 2.64940 R37 2.65249 -0.00147 -0.00129 -0.00088 -0.00217 2.65032 R38 2.61858 0.00133 0.00075 0.00087 0.00162 2.62021 R39 2.04765 0.00115 0.00263 0.00039 0.00303 2.05067 R40 2.65089 -0.00117 -0.00098 -0.00071 -0.00170 2.64920 R41 2.04796 0.00084 0.00194 0.00029 0.00222 2.05018 R42 2.65090 -0.00065 -0.00081 -0.00032 -0.00113 2.64977 R43 2.70046 0.00107 0.00105 0.00069 0.00174 2.70220 R44 2.61696 0.00162 0.00135 0.00091 0.00226 2.61922 R45 2.04839 0.00072 0.00182 0.00019 0.00201 2.05040 R46 2.04770 0.00083 0.00156 0.00040 0.00197 2.04966 A1 1.55066 0.00023 -0.00084 0.00076 -0.00015 1.55051 A2 1.91211 -0.00283 -0.01462 -0.00132 -0.01595 1.89617 A3 1.79502 -0.00347 -0.00463 -0.00540 -0.01002 1.78500 A4 1.79357 -0.00475 -0.00554 -0.00615 -0.01169 1.78188 A5 1.91432 0.00150 -0.00003 0.00279 0.00276 1.91708 A6 2.11453 -0.00315 -0.00713 -0.00258 -0.00969 2.10484 A7 2.24490 0.00164 0.00547 0.00034 0.00584 2.25074 A8 1.95236 0.00153 0.00367 0.00101 0.00464 1.95700 A9 1.99978 0.00553 0.00758 0.00732 0.01490 2.01468 A10 2.15705 -0.00281 -0.00442 -0.00354 -0.00796 2.14909 A11 2.12632 -0.00272 -0.00315 -0.00379 -0.00694 2.11938 A12 1.92197 0.00119 0.00260 0.00143 0.00401 1.92598 A13 2.22539 -0.00159 -0.00486 -0.00205 -0.00691 2.21848 A14 2.13582 0.00040 0.00227 0.00063 0.00290 2.13873 A15 1.92936 0.00145 0.00366 0.00093 0.00457 1.93392 A16 1.88810 -0.00091 -0.00514 -0.00363 -0.00878 1.87932 A17 1.91495 -0.00015 0.00253 0.00152 0.00403 1.91898 A18 1.93452 -0.00120 -0.00518 -0.00207 -0.00725 1.92726 A19 1.88274 0.00033 0.00243 0.00249 0.00491 1.88765 A20 1.91429 0.00049 0.00178 0.00084 0.00264 1.91693 A21 1.82568 0.00272 0.00117 0.00151 0.00270 1.82838 A22 1.95301 -0.00094 -0.00611 0.00262 -0.00349 1.94952 A23 1.97157 -0.00311 -0.00858 -0.00323 -0.01181 1.95976 A24 1.90819 -0.00348 -0.00528 0.00053 -0.00472 1.90347 A25 1.94812 0.00052 0.01136 -0.00067 0.01069 1.95881 A26 1.85832 0.00403 0.00718 -0.00062 0.00655 1.86488 A27 2.08197 -0.00194 -0.00000 0.00214 0.00216 2.08413 A28 2.12211 0.00211 -0.00483 -0.00056 -0.00536 2.11675 A29 2.07495 -0.00022 0.00339 -0.00142 0.00198 2.07693 A30 2.07677 0.00082 0.00421 0.00001 0.00425 2.08102 A31 2.12775 -0.00026 -0.00018 0.00159 0.00141 2.12916 A32 2.07713 -0.00056 -0.00499 -0.00165 -0.00665 2.07049 A33 2.06644 0.00094 0.00380 0.00016 0.00392 2.07036 A34 2.09296 -0.00039 -0.00044 -0.00068 -0.00116 2.09180 A35 2.12298 -0.00058 -0.00385 0.00026 -0.00358 2.11939 A36 2.05783 -0.00043 -0.00912 0.00198 -0.00713 2.05070 A37 2.07327 0.00017 0.00466 -0.00136 0.00329 2.07656 A38 2.15085 0.00025 0.00394 -0.00081 0.00312 2.15396 A39 2.11595 0.00217 0.02217 -0.00388 0.01826 2.13421 A40 2.06530 0.00122 0.00618 -0.00192 0.00430 2.06960 A41 2.10386 0.00050 0.01048 -0.00116 0.00935 2.11322 A42 2.11309 -0.00179 -0.01739 0.00317 -0.01423 2.09886 A43 2.22743 -0.00239 -0.00088 -0.00307 -0.00397 2.22346 A44 2.04832 0.00090 0.00092 -0.00047 0.00043 2.04875 A45 2.00741 0.00149 -0.00002 0.00358 0.00355 2.01096 A46 1.96973 -0.00117 -0.00233 -0.00068 -0.00304 1.96669 A47 2.19576 -0.00088 -0.00120 -0.00151 -0.00270 2.19306 A48 2.11570 0.00207 0.00398 0.00241 0.00639 2.12209 A49 1.94842 -0.00023 -0.00108 0.00010 -0.00105 1.94737 A50 2.09891 0.00068 0.00295 0.00062 0.00358 2.10248 A51 2.23555 -0.00045 -0.00186 -0.00046 -0.00231 2.23323 A52 2.00345 -0.00035 0.00062 -0.00094 -0.00038 2.00307 A53 2.09460 -0.00030 -0.00299 0.00055 -0.00243 2.09217 A54 2.18509 0.00065 0.00234 0.00032 0.00267 2.18776 A55 2.11734 0.00151 0.00395 0.00117 0.00512 2.12245 A56 2.08133 -0.00054 -0.00056 -0.00066 -0.00122 2.08011 A57 2.08452 -0.00097 -0.00339 -0.00051 -0.00390 2.08062 A58 2.10300 0.00063 0.00217 0.00031 0.00247 2.10547 A59 2.10852 -0.00074 -0.00335 -0.00045 -0.00380 2.10472 A60 2.07161 0.00010 0.00116 0.00014 0.00130 2.07291 A61 2.08580 0.00072 0.00248 0.00035 0.00283 2.08863 A62 2.10067 0.00036 0.00191 0.00057 0.00248 2.10315 A63 2.09671 -0.00108 -0.00439 -0.00093 -0.00531 2.09140 A64 2.10393 -0.00165 -0.00566 -0.00084 -0.00650 2.09743 A65 2.08885 0.00068 0.00222 0.00042 0.00264 2.09150 A66 2.09040 0.00097 0.00344 0.00042 0.00385 2.09425 A67 2.08409 0.00116 0.00413 0.00061 0.00474 2.08883 A68 2.09680 -0.00117 -0.00475 -0.00089 -0.00563 2.09117 A69 2.10229 0.00001 0.00062 0.00028 0.00090 2.10318 A70 2.10503 0.00012 0.00027 0.00008 0.00034 2.10537 A71 2.08043 -0.00078 -0.00370 -0.00063 -0.00432 2.07611 A72 2.09772 0.00066 0.00343 0.00055 0.00398 2.10171 A73 3.14148 -0.00006 -0.00029 -0.00251 -0.00280 3.13868 A74 3.14146 -0.00002 -0.00008 -0.00102 -0.00110 3.14037 D1 -0.01613 0.00044 0.00421 0.01317 0.01737 0.00124 D2 3.05786 0.00080 0.01260 0.01698 0.02955 3.08741 D3 0.01115 -0.00053 -0.00585 -0.01513 -0.02100 -0.00986 D4 3.12807 -0.00022 -0.00537 -0.00472 -0.01008 3.11800 D5 -2.89999 0.00140 0.00405 -0.00427 -0.00022 -2.90021 D6 -0.83603 -0.00160 -0.00464 -0.00140 -0.00602 -0.84205 D7 1.26098 0.00073 -0.00574 -0.00261 -0.00835 1.25263 D8 0.00244 0.00016 0.00083 0.00258 0.00340 0.00584 D9 3.13502 0.00013 0.00118 0.00171 0.00289 3.13791 D10 -0.01084 -0.00012 -0.00151 -0.00182 -0.00331 -0.01415 D11 3.13392 -0.00021 -0.00335 -0.00121 -0.00454 3.12938 D12 -0.01319 0.00005 -0.00109 0.00093 -0.00018 -0.01336 D13 -3.01963 -0.00011 0.00970 -0.00305 0.00668 -3.01295 D14 0.00664 -0.00011 0.00019 -0.00220 -0.00201 0.00463 D15 -3.12612 -0.00008 -0.00015 -0.00135 -0.00150 -3.12762 D16 0.01582 0.00010 0.00180 0.00069 0.00249 0.01831 D17 -3.12875 0.00019 0.00353 0.00010 0.00363 -3.12512 D18 3.00929 -0.00019 -0.01149 0.00478 -0.00670 3.00259 D19 -0.13528 -0.00011 -0.00976 0.00419 -0.00556 -0.14084 D20 1.75699 -0.00099 -0.02497 -0.00279 -0.02777 1.72922 D21 -0.36411 0.00019 -0.01754 0.00152 -0.01603 -0.38015 D22 -2.45190 0.00022 -0.01808 0.00179 -0.01629 -2.46819 D23 -1.22150 -0.00107 -0.01109 -0.00772 -0.01882 -1.24032 D24 2.94058 0.00011 -0.00367 -0.00341 -0.00708 2.93350 D25 0.85279 0.00014 -0.00421 -0.00314 -0.00734 0.84546 D26 0.01656 -0.00019 -0.00122 -0.00721 -0.00845 0.00811 D27 -3.06092 -0.00040 -0.00900 -0.01067 -0.01970 -3.08062 D28 -0.00807 -0.00024 -0.00342 -0.00464 -0.00807 -0.01614 D29 -3.13939 -0.00001 -0.00067 0.00223 0.00155 -3.13784 D30 1.19526 0.00085 0.00339 0.02537 0.02876 1.22403 D31 -0.89897 0.00219 0.01253 0.02120 0.03373 -0.86524 D32 -2.95035 -0.00089 0.00012 0.02204 0.02216 -2.92819 D33 -2.99448 -0.00013 -0.00403 0.02008 0.01606 -2.97842 D34 1.19447 0.00121 0.00511 0.01590 0.02102 1.21550 D35 -0.85690 -0.00187 -0.00729 0.01674 0.00945 -0.84745 D36 -0.89849 -0.00003 -0.00340 0.02144 0.01803 -0.88045 D37 -2.99272 0.00131 0.00574 0.01727 0.02300 -2.96972 D38 1.23909 -0.00177 -0.00667 0.01810 0.01143 1.25051 D39 -0.14471 0.00040 0.06949 -0.01261 0.05687 -0.08783 D40 3.09584 0.00115 0.08475 -0.01449 0.07028 -3.11706 D41 1.86947 0.00106 0.06425 -0.00893 0.05529 1.92476 D42 -1.17316 0.00181 0.07951 -0.01081 0.06870 -1.10446 D43 -2.30669 0.00211 0.07912 -0.00980 0.06930 -2.23738 D44 0.93386 0.00287 0.09438 -0.01168 0.08271 1.01658 D45 0.13466 0.00066 0.00286 -0.00685 -0.00398 0.13068 D46 -3.01562 0.00092 0.01216 -0.00110 0.01105 -3.00457 D47 -1.91692 -0.00109 -0.00060 -0.00615 -0.00676 -1.92368 D48 1.21598 -0.00083 0.00871 -0.00041 0.00828 1.22426 D49 2.28508 0.00034 -0.00522 -0.00603 -0.01123 2.27386 D50 -0.86520 0.00060 0.00408 -0.00029 0.00381 -0.86139 D51 -3.06986 0.00018 0.01163 0.00011 0.01175 -3.05811 D52 0.01159 0.00015 -0.00454 -0.00091 -0.00545 0.00614 D53 -0.02454 -0.00042 -0.00378 0.00198 -0.00177 -0.02631 D54 3.05691 -0.00045 -0.01995 0.00096 -0.01897 3.03794 D55 0.02390 0.00119 0.00474 -0.00155 0.00321 0.02711 D56 3.11913 -0.00052 -0.00963 0.00077 -0.00884 3.11028 D57 -3.01913 0.00203 0.02017 -0.00362 0.01656 -3.00257 D58 0.07611 0.00032 0.00580 -0.00130 0.00450 0.08061 D59 3.12419 0.00070 0.00936 0.00644 0.01582 3.14000 D60 -0.06057 0.00008 -0.00167 -0.00072 -0.00238 -0.06296 D61 0.04097 0.00072 0.02485 0.00731 0.03217 0.07314 D62 3.13939 0.00010 0.01381 0.00015 0.01397 -3.12982 D63 -3.09145 -0.00043 -0.00762 -0.00826 -0.01586 -3.10731 D64 0.10186 -0.00032 0.00179 -0.00439 -0.00259 0.09927 D65 0.09396 0.00016 0.00344 -0.00101 0.00243 0.09639 D66 -2.99592 0.00028 0.01285 0.00286 0.01570 -2.98022 D67 -0.04194 -0.00023 -0.00102 0.00165 0.00064 -0.04130 D68 3.04547 -0.00035 -0.01088 -0.00241 -0.01329 3.03218 D69 3.05190 -0.00181 -0.01855 0.00176 -0.01677 3.03513 D70 -0.04231 -0.00008 -0.00366 -0.00059 -0.00426 -0.04657 D71 0.07704 -0.00008 -0.00148 0.00058 -0.00090 0.07614 D72 -3.13741 0.00018 0.00736 0.00456 0.01193 -3.12549 D73 -3.05604 -0.00033 -0.01060 -0.00504 -0.01565 -3.07168 D74 0.01270 -0.00008 -0.00176 -0.00106 -0.00282 0.00988 D75 -0.00446 0.00057 0.00665 0.01491 0.02156 0.01709 D76 3.12625 0.00032 0.00369 0.00762 0.01129 3.13754 D77 -3.11899 0.00020 0.00604 0.00346 0.00951 -3.10948 D78 0.01172 -0.00004 0.00307 -0.00383 -0.00076 0.01096 D79 -2.96955 -0.00011 -0.00260 -0.00327 -0.00587 -2.97542 D80 0.17094 -0.00014 -0.00298 -0.00351 -0.00649 0.16445 D81 0.18345 0.00015 0.00048 0.00438 0.00487 0.18832 D82 -2.95924 0.00012 0.00010 0.00414 0.00425 -2.95499 D83 -3.13766 -0.00000 0.00117 -0.00014 0.00103 -3.13663 D84 0.01617 0.00005 0.00310 0.00025 0.00335 0.01951 D85 0.00503 0.00003 0.00155 0.00010 0.00165 0.00668 D86 -3.12433 0.00008 0.00348 0.00048 0.00397 -3.12036 D87 3.13848 -0.00002 -0.00140 -0.00015 -0.00156 3.13692 D88 0.00018 -0.00005 -0.00278 -0.00030 -0.00308 -0.00290 D89 -0.00419 -0.00004 -0.00177 -0.00039 -0.00216 -0.00635 D90 3.14070 -0.00008 -0.00315 -0.00053 -0.00368 3.13702 D91 -0.00223 0.00000 -0.00022 0.00017 -0.00006 -0.00229 D92 -3.13959 0.00003 0.00042 0.00033 0.00075 -3.13884 D93 3.12738 -0.00006 -0.00215 -0.00022 -0.00237 3.12502 D94 -0.00997 -0.00003 -0.00151 -0.00005 -0.00156 -0.01153 D95 -0.00145 -0.00002 -0.00091 -0.00015 -0.00107 -0.00252 D96 3.14111 0.00002 0.00006 0.00031 0.00037 3.14148 D97 3.13591 -0.00004 -0.00153 -0.00031 -0.00185 3.13406 D98 -0.00471 0.00000 -0.00056 0.00015 -0.00041 -0.00512 D99 0.00229 0.00000 0.00070 -0.00013 0.00056 0.00285 D100 3.14087 0.00005 0.00162 0.00039 0.00201 -3.14030 D101 -3.14028 -0.00004 -0.00028 -0.00059 -0.00088 -3.14115 D102 -0.00170 0.00001 0.00064 -0.00007 0.00057 -0.00113 D103 0.00056 0.00003 0.00066 0.00040 0.00106 0.00162 D104 3.13883 0.00006 0.00205 0.00054 0.00259 3.14142 D105 -3.13801 -0.00001 -0.00026 -0.00012 -0.00038 -3.13840 D106 0.00026 0.00002 0.00113 0.00002 0.00115 0.00140 Item Value Threshold Converged? Maximum Force 0.006707 0.000002 NO RMS Force 0.001381 0.000001 NO Maximum Displacement 0.319401 0.000006 NO RMS Displacement 0.059312 0.000004 NO Predicted change in Energy=-1.621672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196679 5.321177 7.770617 2 9 0 -0.087701 7.398008 1.300962 3 9 0 3.024278 10.132383 4.848792 4 8 0 2.701658 5.894904 5.085760 5 1 0 1.749674 5.733561 5.061039 6 7 0 4.790034 6.233570 1.511702 7 7 0 4.794569 8.228609 2.585223 8 7 0 4.681937 7.211064 3.467267 9 7 0 1.891823 7.704064 8.785646 10 7 0 -0.108663 9.179338 15.968103 11 6 0 4.859015 7.589354 1.432348 12 6 0 4.667597 6.034654 2.809249 13 6 0 4.423441 7.472614 4.857179 14 6 0 2.921425 7.287344 5.181367 15 6 0 2.069041 8.082382 4.131880 16 6 0 1.310710 7.381033 3.191043 17 6 0 0.637096 8.085554 2.201352 18 6 0 0.640803 9.486200 2.170439 19 6 0 1.430744 10.139224 3.086753 20 6 0 2.154559 9.471884 4.031983 21 6 0 2.568316 7.818508 6.508340 22 6 0 2.209578 7.096604 7.635714 23 6 0 1.753744 5.482628 9.399071 24 6 0 1.648183 6.824743 9.772118 25 6 0 1.278234 7.309027 11.109668 26 6 0 1.208028 6.444129 12.210862 27 6 0 0.851128 6.921662 13.462707 28 6 0 0.560399 8.282942 13.629148 29 6 0 0.633066 9.157945 12.535872 30 6 0 0.990479 8.669942 11.288799 31 6 0 0.191823 8.779172 14.918583 32 1 0 4.968345 8.121739 0.497909 33 1 0 4.569348 5.086811 3.316442 34 1 0 1.286880 6.298396 3.165062 35 1 0 -0.019589 10.000373 1.473443 36 1 0 2.580007 8.895740 6.633747 37 1 0 1.577520 4.606698 10.008957 38 1 0 1.445162 5.390817 12.101802 39 1 0 0.799958 6.250921 14.313894 40 1 0 0.407994 10.210665 12.671537 41 1 0 1.050261 9.336066 10.434902 42 1 0 4.733205 8.494611 5.064149 43 1 0 4.994213 6.778943 5.479565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168547 0.000000 3 F 5.689436 5.454202 0.000000 4 O 2.791527 4.936046 4.256344 0.000000 5 H 2.776992 4.503833 4.584680 0.965875 0.000000 6 N 6.836079 5.019226 5.427229 4.153301 4.700170 7 N 6.487720 5.116228 3.447032 4.009881 4.650410 8 N 5.316672 5.241877 3.631880 2.876335 3.649834 9 N 2.607944 7.748076 4.762142 4.197386 4.216133 10 N 9.348731 14.774932 11.591492 11.709432 11.588392 11 C 7.239221 4.952159 4.637386 4.568673 5.126341 12 C 5.588350 5.171704 4.863293 3.011138 3.698039 13 C 4.251503 5.744794 3.005345 2.346478 3.196075 14 C 3.330958 4.911683 2.866258 1.412914 1.949799 15 C 4.569568 3.624087 2.372539 2.468836 2.546034 16 C 5.099063 2.351223 3.640655 2.780876 2.530561 17 C 6.410210 1.344899 4.110607 4.169074 3.866201 18 C 7.150536 2.376396 3.643087 5.063955 4.864922 19 C 6.763047 3.606798 2.375748 4.860607 4.838324 20 C 5.586370 4.097215 1.363762 3.768893 3.898454 21 C 2.822786 5.860720 2.883750 2.396198 2.666806 22 C 1.780591 6.745178 4.200788 2.861554 2.949296 23 C 1.695323 8.522851 6.628689 4.435444 4.345285 24 C 2.562726 8.666165 6.088781 4.892480 4.836863 25 C 3.993038 9.903758 7.086507 6.349279 6.268194 26 C 4.685534 11.027907 8.432203 7.300661 7.205432 27 C 6.063987 12.207226 9.446207 8.640134 8.532701 28 C 6.765489 12.376886 9.305148 9.125633 9.018104 29 C 6.314533 11.394740 8.109169 8.392299 8.297370 30 C 5.004672 10.126065 6.910047 7.007614 6.927027 31 C 8.189663 13.690338 10.547733 10.550008 10.434261 32 H 8.271492 5.170327 5.172260 5.580775 6.073335 33 H 5.052145 5.576011 5.494828 2.696622 3.378235 34 H 4.795188 2.563882 4.533536 2.419398 2.031735 35 H 8.152369 2.608964 4.547036 6.108102 5.848660 36 H 3.770532 6.148046 2.216467 3.378769 3.627980 37 H 2.429815 9.294813 7.697636 5.211624 5.077533 38 H 4.396451 11.092188 8.808076 7.145468 7.055674 39 H 6.754978 13.093516 10.469073 9.428768 9.315844 40 H 7.150209 11.723768 8.249024 9.023896 8.931082 41 H 4.952981 9.406375 5.977916 6.571303 6.507351 42 H 4.881559 6.213312 2.376785 3.299413 4.065078 43 H 3.898743 6.608315 3.940061 2.488457 3.434388 6 7 8 9 10 6 N 0.000000 7 N 2.265535 0.000000 8 N 2.188930 1.351327 0.000000 9 N 7.966947 6.866318 6.026022 0.000000 10 N 15.545492 14.284504 13.531255 7.600400 0.000000 11 C 1.359855 1.319819 2.077344 7.930219 15.443253 12 C 1.318404 2.209015 1.348011 6.797733 14.347723 13 C 3.586341 2.423025 1.437736 4.679264 12.120458 14 C 4.250716 3.336857 2.458325 3.771546 11.362868 15 C 4.205621 3.137202 2.833396 4.672479 12.084779 16 C 4.030206 3.636300 3.386792 5.633970 12.980824 17 C 4.599169 4.177608 4.327588 6.713627 13.830255 18 C 5.313159 4.359743 4.815473 6.964339 13.821412 19 C 5.386998 3.900936 4.391943 6.214497 13.008472 20 C 4.876908 3.257070 3.437711 5.078535 12.152313 21 C 5.693369 4.529374 3.752933 2.378416 9.924978 22 C 6.701277 5.785419 4.847846 1.338775 8.896107 23 C 8.484903 7.950821 6.837259 2.308709 7.764432 24 C 8.857494 7.970072 7.007428 1.343761 6.857176 25 C 10.276688 9.266953 8.366666 2.435904 5.387572 26 C 11.284819 10.425957 9.439634 3.713101 4.830311 27 C 12.602181 11.643818 10.708299 4.854905 3.506467 28 C 12.997009 11.827909 11.018159 5.056412 2.592659 29 C 12.139386 10.825765 10.120440 4.214551 3.511528 30 C 10.768666 9.508844 8.771063 2.830392 4.833579 31 C 14.400281 13.175741 12.399707 6.454361 1.162720 32 H 2.150524 2.097260 3.119046 8.850199 16.316294 33 H 2.149616 3.233620 2.132575 6.628073 14.095996 34 H 3.874260 4.045469 3.528555 5.825188 13.197168 35 H 6.109234 5.248936 5.818929 7.899041 14.518169 36 H 6.181159 4.662606 4.157264 2.554282 9.718003 37 H 9.228776 8.864506 7.695053 3.344990 7.698290 38 H 11.137712 10.480308 9.399213 4.067863 5.631656 39 H 13.409592 12.547107 11.560318 5.819392 3.483909 40 H 12.631765 11.176060 10.582192 4.856433 3.492552 41 H 10.160457 8.767198 8.139573 2.468137 5.655439 42 H 4.211344 2.493912 2.049427 4.748469 11.950262 43 H 4.010370 3.243240 2.081727 4.627185 11.908429 11 12 13 14 15 11 C 0.000000 12 C 2.085567 0.000000 13 C 3.454392 2.514231 0.000000 14 C 4.230911 3.200827 1.547732 0.000000 15 C 3.913375 3.563009 2.537927 1.568460 0.000000 16 C 3.965713 3.636921 3.531783 2.562141 1.397187 17 C 4.319975 4.562967 4.665354 3.838722 2.403626 18 C 4.683601 5.341940 5.057812 4.370572 2.803181 19 C 4.581696 5.234665 4.381946 3.839630 2.393807 20 C 4.197155 4.430010 3.134622 2.584837 1.395711 21 C 5.573644 4.612200 2.507482 1.472304 2.442635 22 C 6.763437 5.519453 3.572511 2.562602 3.642576 23 C 8.806230 7.226412 5.631706 4.733868 5.882299 24 C 8.969160 7.630377 5.681410 4.786454 5.794054 25 C 10.322360 9.055870 7.000908 6.151854 7.064912 26 C 11.437553 10.026296 8.091559 7.284267 8.288255 27 C 12.697973 11.351140 9.333814 8.544030 9.481292 28 C 12.950718 11.789575 9.619104 8.827834 9.618436 29 C 11.983630 10.983606 8.727521 7.926190 8.593366 30 C 10.643443 9.610864 7.388136 6.552927 7.261543 31 C 14.320506 13.198519 10.992977 10.222018 10.970981 32 H 1.081001 3.128685 4.440892 5.178888 4.649006 33 H 3.145861 1.079493 2.843803 3.322039 3.986217 34 H 4.174807 3.409606 3.752341 2.777632 2.174654 35 H 5.442011 6.283393 6.130233 5.455163 3.886947 36 H 5.827099 5.212546 2.929118 2.193836 2.679921 37 H 9.655189 7.963883 6.546263 5.683095 6.845583 38 H 11.416006 9.856478 8.104849 7.325884 8.435247 39 H 13.572089 12.139286 10.200570 9.432807 10.422967 40 H 12.369407 11.525971 9.202441 8.424120 8.956249 41 H 9.929934 9.062838 6.779513 5.941225 6.506744 42 H 3.745037 3.337704 1.087781 2.180316 2.852512 43 H 4.129772 2.791278 1.092852 2.154958 3.474455 16 17 18 19 20 16 C 0.000000 17 C 1.389098 0.000000 18 C 2.433545 1.400993 0.000000 19 C 2.762771 2.373052 1.374802 0.000000 20 C 2.406433 2.752420 2.399377 1.364811 0.000000 21 C 3.574551 4.727692 5.031291 4.288012 3.006192 22 C 4.543563 5.743084 6.167695 5.527853 4.316464 23 C 6.506907 7.734939 8.337887 7.850705 6.699288 24 C 6.613160 7.741346 8.116877 7.465063 6.341365 25 C 7.919019 8.965051 9.222593 8.508845 7.452484 26 C 9.068928 10.159258 10.506477 9.846456 8.772530 27 C 10.292196 11.323363 11.581728 10.878836 9.856019 28 C 10.503829 11.429757 11.521992 10.739896 9.801046 29 C 9.536375 10.390012 10.370633 9.533365 8.644630 30 C 8.205942 9.113072 9.161498 8.344230 7.393211 31 C 11.863468 12.743913 12.775627 11.974008 11.083783 32 H 4.602164 4.654326 4.835983 4.825658 4.714867 33 H 3.987218 5.069368 6.008446 5.952350 5.056884 34 H 1.083210 2.131874 3.401292 3.844318 3.402270 35 H 3.403056 2.151190 1.089172 2.173826 3.398875 36 H 3.969592 4.906876 4.902069 3.930423 2.698541 37 H 7.365600 8.599158 9.280590 8.862691 7.728339 38 H 9.131300 10.292399 10.772703 10.189145 9.070850 39 H 11.191775 12.251778 12.568050 11.898129 10.859431 40 H 9.934861 10.686129 10.528633 9.639461 8.845235 41 H 7.507561 8.338215 8.275962 7.401697 6.498868 42 H 4.057345 5.014084 5.109262 4.185820 2.944460 43 H 4.378132 5.606995 6.101782 5.451179 4.172657 21 22 23 24 25 21 C 0.000000 22 C 1.385933 0.000000 23 C 3.804759 2.433543 0.000000 24 C 3.533619 2.225600 1.396990 0.000000 25 C 4.805841 3.602899 2.547153 1.469842 0.000000 26 C 6.021467 4.728721 3.021334 2.507205 1.402001 27 C 7.219161 5.985803 4.404392 3.776921 2.422656 28 C 7.413052 6.328383 5.211466 4.264539 2.794919 29 C 6.470737 5.544914 4.960181 3.756678 2.422560 30 C 5.105614 4.160123 3.783202 2.477429 1.402491 31 C 8.792200 7.742257 6.616027 5.694460 4.224860 32 H 6.478995 7.720749 9.824931 9.935624 11.264407 33 H 4.653441 5.316380 6.714364 7.295846 8.746660 34 H 3.889772 4.634138 6.304468 6.637829 8.008634 35 H 6.066958 7.167611 9.293564 9.040691 10.088832 36 H 1.084570 2.092378 4.469795 3.873847 4.924037 37 H 4.853011 3.497343 1.081789 2.231773 2.933210 38 H 6.200159 4.841485 2.721838 2.743135 2.166039 39 H 8.155434 6.877521 5.065123 4.655802 3.408137 40 H 6.955171 6.188908 5.905456 4.627004 3.408262 41 H 4.474971 3.767580 4.051768 2.665246 2.148527 42 H 2.688781 3.864720 6.061417 5.871183 7.063338 43 H 2.832676 3.536111 5.248200 5.442796 6.766650 26 27 28 29 30 26 C 0.000000 27 C 1.386553 0.000000 28 C 2.410848 1.401895 0.000000 29 C 2.793029 2.430543 1.402199 0.000000 30 C 2.419044 2.793167 2.410803 1.386032 0.000000 31 C 3.717102 2.450429 1.429943 2.452646 3.718214 32 H 12.415621 13.655682 13.852271 12.836703 11.513785 33 H 9.604764 10.960772 11.516893 10.819720 9.444872 34 H 9.047318 10.325688 10.675359 9.819194 8.468010 35 H 11.377438 12.408830 12.290123 11.113640 9.956481 36 H 6.244753 7.315784 7.306844 6.220483 4.924133 37 H 2.891550 4.220793 5.258810 5.290666 4.300298 38 H 1.085169 2.132703 3.388211 3.878037 3.408867 39 H 2.150952 1.084911 2.157631 3.411745 3.878036 40 H 3.878024 3.411724 2.157860 1.085026 2.150600 41 H 3.397385 3.877706 3.398859 2.149385 1.084636 42 H 8.228418 9.385119 9.529760 8.548556 7.265329 43 H 7.730308 8.995336 9.398746 8.629643 7.304311 31 32 33 34 35 31 C 0.000000 32 H 15.205368 0.000000 33 H 12.938544 4.161024 0.000000 34 H 12.062282 4.898109 3.502207 0.000000 35 H 13.502142 5.418526 6.971233 4.274701 0.000000 36 H 8.622964 6.629612 5.428622 4.522184 5.882760 37 H 6.590457 10.691737 7.346516 7.055864 10.222401 38 H 4.581055 12.430651 9.329282 8.984101 11.677137 39 H 2.669743 14.551868 11.683639 11.159561 13.401763 40 H 2.673035 13.166535 11.449391 10.317526 11.208228 41 H 4.598961 10.750340 9.006254 7.882512 9.049511 42 H 10.854262 4.587469 3.833331 4.506334 6.144066 43 H 10.777705 5.159523 2.779015 4.396837 7.180867 36 37 38 39 40 36 H 0.000000 37 H 5.549135 0.000000 38 H 6.593328 2.238830 0.000000 39 H 8.315546 4.673388 2.459557 0.000000 40 H 6.549929 6.313602 4.962987 4.304711 0.000000 41 H 4.121018 4.777693 4.301103 4.962595 2.485954 42 H 2.694588 7.037424 8.365005 10.298658 8.917659 43 H 3.411944 6.075182 7.640463 9.793669 9.194269 41 42 43 41 H 0.000000 42 H 6.566362 0.000000 43 H 6.830007 1.784436 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3414068 0.0578540 0.0550588 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.1057584973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2817.0607619488 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.032300 -0.014336 0.009771 Rot= 0.999999 0.000212 -0.000030 -0.001216 Ang= 0.14 deg. B after Tr= 0.030474 -0.022588 0.013961 Rot= 0.999999 0.000544 -0.000126 -0.000875 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 2312 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2892 916. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57678055 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000624309 -0.000056448 0.000035781 2 9 0.000062299 0.000111731 0.000069945 3 9 0.000343177 0.000033882 0.000169978 4 8 0.000841283 0.000236391 -0.000464730 5 1 -0.000795028 0.000018687 -0.000213431 6 7 -0.000198806 0.000643177 0.000264441 7 7 -0.000077543 -0.000692588 -0.000206512 8 7 -0.000083048 -0.000234541 0.000747856 9 7 -0.000128689 -0.000279486 0.000268575 10 7 0.000054559 0.000021030 -0.000144573 11 6 0.000274509 0.000214049 -0.000925775 12 6 0.000177666 0.000041158 0.000248005 13 6 -0.000116460 0.000086214 -0.000312832 14 6 0.000070779 0.000155023 -0.000394098 15 6 0.000267327 -0.000205855 0.000479144 16 6 0.000080369 0.000054672 0.000064602 17 6 -0.000139880 0.000116833 -0.000070720 18 6 0.000131652 -0.000418272 0.000120213 19 6 -0.000010905 0.000293038 -0.000050245 20 6 -0.000446859 -0.000425332 -0.000210518 21 6 -0.000149612 0.000202606 0.000489607 22 6 0.000418362 0.000108598 -0.000107928 23 6 0.000639864 -0.000048791 0.000260871 24 6 -0.000462126 0.000234379 -0.000254353 25 6 0.000002677 -0.000107183 -0.000028847 26 6 -0.000031508 0.000235390 -0.000015437 27 6 0.000006204 0.000128839 -0.000185214 28 6 -0.000007706 0.000117840 0.000051862 29 6 0.000070311 -0.000267822 -0.000024426 30 6 0.000000516 -0.000038689 0.000026126 31 6 -0.000092359 -0.000072078 0.000264888 32 1 0.000020267 0.000063176 -0.000161964 33 1 -0.000093904 -0.000158634 0.000099865 34 1 0.000022360 -0.000152523 -0.000043215 35 1 -0.000014934 0.000043649 -0.000058700 36 1 0.000012886 -0.000075807 0.000030892 37 1 0.000001541 -0.000011133 0.000141325 38 1 0.000053311 -0.000124775 -0.000050611 39 1 -0.000019000 -0.000016149 0.000103534 40 1 -0.000028391 0.000075865 0.000056706 41 1 0.000022649 0.000003201 -0.000091103 42 1 -0.000040650 0.000217462 -0.000067646 43 1 -0.000012850 -0.000070785 0.000088663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925775 RMS 0.000255802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859430 RMS 0.000198719 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= -1.63D-04 DEPred=-1.62D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.5227D-01 3.6429D-01 Trust test= 1.01D+00 RLast= 1.21D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00923 0.01147 0.01165 0.01206 Eigenvalues --- 0.01445 0.01549 0.01572 0.01673 0.01690 Eigenvalues --- 0.01697 0.01786 0.01792 0.01831 0.01974 Eigenvalues --- 0.02038 0.02064 0.02065 0.02116 0.02125 Eigenvalues --- 0.02133 0.02166 0.02167 0.02167 0.02185 Eigenvalues --- 0.02197 0.02200 0.02220 0.02241 0.02255 Eigenvalues --- 0.02257 0.02329 0.02451 0.02474 0.02514 Eigenvalues --- 0.02560 0.03187 0.04640 0.05519 0.06010 Eigenvalues --- 0.07212 0.07733 0.09232 0.12662 0.13856 Eigenvalues --- 0.15974 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16141 Eigenvalues --- 0.16388 0.17462 0.20332 0.22002 0.22061 Eigenvalues --- 0.22324 0.22981 0.23463 0.23576 0.23668 Eigenvalues --- 0.23789 0.24083 0.24606 0.24865 0.24948 Eigenvalues --- 0.24958 0.24995 0.24998 0.25000 0.25172 Eigenvalues --- 0.26318 0.27059 0.27835 0.28762 0.30873 Eigenvalues --- 0.34391 0.34427 0.34894 0.35007 0.35257 Eigenvalues --- 0.35301 0.35319 0.35387 0.35521 0.35526 Eigenvalues --- 0.35738 0.35770 0.35824 0.35937 0.36565 Eigenvalues --- 0.40057 0.40985 0.41553 0.42094 0.42303 Eigenvalues --- 0.42434 0.43829 0.44397 0.45322 0.45369 Eigenvalues --- 0.45741 0.46521 0.46579 0.46769 0.47794 Eigenvalues --- 0.47984 0.48491 0.51514 0.51835 0.52172 Eigenvalues --- 0.53839 0.54016 0.54299 0.55565 0.56767 Eigenvalues --- 0.59598 0.63343 1.26191 RFO step: Lambda=-5.41431084D-05 EMin= 2.63871679D-03 Quartic linear search produced a step of -0.15190. Iteration 1 RMS(Cart)= 0.02041171 RMS(Int)= 0.00011322 Iteration 2 RMS(Cart)= 0.00024445 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36483 0.00019 0.00052 -0.00076 -0.00024 3.36459 R2 3.20370 0.00016 0.00061 -0.00089 -0.00028 3.20342 R3 2.54149 -0.00014 -0.00045 0.00082 0.00037 2.54186 R4 2.57714 0.00034 -0.00073 0.00227 0.00154 2.57868 R5 1.82524 0.00079 0.00031 0.00068 0.00099 1.82623 R6 2.67002 -0.00021 0.00051 -0.00170 -0.00119 2.66883 R7 2.56975 -0.00025 0.00001 -0.00042 -0.00041 2.56934 R8 2.49142 0.00040 -0.00003 0.00022 0.00018 2.49160 R9 2.55364 0.00036 0.00034 -0.00059 -0.00025 2.55338 R10 2.49410 0.00014 -0.00007 0.00034 0.00027 2.49437 R11 2.54737 -0.00020 0.00007 -0.00019 -0.00012 2.54725 R12 2.71693 -0.00004 -0.00015 0.00016 0.00001 2.71694 R13 2.52992 0.00014 -0.00034 0.00104 0.00070 2.53062 R14 2.53934 -0.00025 0.00024 -0.00092 -0.00067 2.53867 R15 2.19722 -0.00014 -0.00002 -0.00006 -0.00008 2.19714 R16 2.04280 0.00017 0.00008 0.00015 0.00023 2.04302 R17 2.03995 0.00020 0.00009 0.00023 0.00032 2.04026 R18 2.92479 -0.00008 -0.00015 0.00011 -0.00004 2.92475 R19 2.05561 0.00018 0.00013 0.00013 0.00026 2.05587 R20 2.06519 0.00009 0.00005 0.00024 0.00029 2.06548 R21 2.96396 -0.00075 0.00007 -0.00241 -0.00234 2.96162 R22 2.78225 0.00082 0.00004 0.00158 0.00163 2.78388 R23 2.64030 -0.00005 -0.00010 0.00028 0.00018 2.64048 R24 2.63751 -0.00028 0.00016 -0.00092 -0.00077 2.63674 R25 2.62502 0.00001 0.00006 -0.00014 -0.00008 2.62494 R26 2.04697 0.00015 0.00008 0.00016 0.00024 2.04721 R27 2.64749 -0.00019 0.00032 -0.00129 -0.00097 2.64652 R28 2.59800 0.00003 -0.00066 0.00157 0.00092 2.59892 R29 2.05824 0.00007 -0.00001 0.00020 0.00019 2.05843 R30 2.57912 0.00004 -0.00035 0.00093 0.00058 2.57970 R31 2.61903 0.00033 0.00022 -0.00001 0.00021 2.61924 R32 2.04954 -0.00007 -0.00005 -0.00004 -0.00008 2.04946 R33 2.63993 -0.00006 -0.00044 0.00094 0.00049 2.64042 R34 2.04429 0.00009 0.00000 0.00025 0.00025 2.04453 R35 2.77760 -0.00006 -0.00001 -0.00009 -0.00010 2.77750 R36 2.64940 -0.00011 -0.00001 -0.00020 -0.00021 2.64918 R37 2.65032 -0.00007 0.00007 -0.00038 -0.00031 2.65001 R38 2.62021 0.00004 -0.00009 0.00038 0.00029 2.62049 R39 2.05067 0.00014 0.00008 0.00020 0.00028 2.05095 R40 2.64920 -0.00007 0.00006 -0.00035 -0.00029 2.64891 R41 2.05018 0.00009 0.00006 0.00013 0.00018 2.05037 R42 2.64977 -0.00005 0.00001 -0.00014 -0.00014 2.64964 R43 2.70220 0.00010 -0.00005 0.00039 0.00034 2.70254 R44 2.61922 0.00007 -0.00007 0.00040 0.00033 2.61955 R45 2.05040 0.00009 0.00007 0.00008 0.00015 2.05055 R46 2.04966 0.00008 0.00002 0.00018 0.00020 2.04987 A1 1.55051 0.00013 -0.00015 0.00090 0.00073 1.55124 A2 1.89617 -0.00025 -0.00055 -0.00031 -0.00086 1.89531 A3 1.78500 0.00056 0.00058 -0.00032 0.00026 1.78526 A4 1.78188 0.00068 0.00065 -0.00018 0.00047 1.78234 A5 1.91708 -0.00041 -0.00043 0.00014 -0.00028 1.91680 A6 2.10484 0.00043 0.00002 0.00074 0.00077 2.10560 A7 2.25074 -0.00001 0.00022 -0.00041 -0.00019 2.25055 A8 1.95700 0.00030 0.00004 0.00089 0.00092 1.95792 A9 2.01468 -0.00075 -0.00073 0.00026 -0.00047 2.01421 A10 2.14909 0.00035 0.00031 -0.00012 0.00019 2.14928 A11 2.11938 0.00040 0.00041 -0.00012 0.00029 2.11967 A12 1.92598 -0.00009 -0.00008 0.00012 0.00004 1.92602 A13 2.21848 0.00006 0.00006 -0.00024 -0.00018 2.21830 A14 2.13873 0.00003 0.00002 0.00012 0.00014 2.13887 A15 1.93392 0.00003 0.00005 0.00005 0.00010 1.93403 A16 1.87932 0.00007 0.00029 -0.00001 0.00028 1.87960 A17 1.91898 -0.00007 -0.00010 -0.00067 -0.00077 1.91821 A18 1.92726 0.00001 0.00005 0.00009 0.00014 1.92740 A19 1.88765 -0.00009 -0.00025 -0.00024 -0.00049 1.88716 A20 1.91693 0.00006 -0.00004 0.00078 0.00074 1.91767 A21 1.82838 -0.00008 -0.00017 0.00021 0.00004 1.82842 A22 1.94952 -0.00030 -0.00071 -0.00086 -0.00157 1.94795 A23 1.95976 0.00034 0.00005 0.00195 0.00200 1.96175 A24 1.90347 0.00006 -0.00036 0.00004 -0.00032 1.90315 A25 1.95881 0.00001 0.00068 -0.00055 0.00013 1.95894 A26 1.86488 -0.00004 0.00046 -0.00081 -0.00035 1.86452 A27 2.08413 0.00000 -0.00033 0.00078 0.00045 2.08459 A28 2.11675 -0.00008 -0.00017 0.00006 -0.00011 2.11664 A29 2.07693 0.00007 0.00039 -0.00079 -0.00040 2.07653 A30 2.08102 -0.00011 0.00021 -0.00073 -0.00051 2.08050 A31 2.12916 0.00007 -0.00025 0.00093 0.00068 2.12983 A32 2.07049 0.00004 -0.00000 -0.00013 -0.00014 2.07035 A33 2.07036 0.00006 0.00018 -0.00013 0.00004 2.07041 A34 2.09180 -0.00006 0.00009 -0.00044 -0.00036 2.09144 A35 2.11939 0.00001 -0.00024 0.00053 0.00029 2.11969 A36 2.05070 0.00015 -0.00077 0.00229 0.00153 2.05222 A37 2.07656 -0.00006 0.00045 -0.00123 -0.00078 2.07578 A38 2.15396 -0.00009 0.00033 -0.00104 -0.00071 2.15325 A39 2.13421 -0.00025 0.00173 -0.00469 -0.00296 2.13125 A40 2.06960 -0.00024 0.00060 -0.00222 -0.00162 2.06798 A41 2.11322 0.00010 0.00071 -0.00141 -0.00070 2.11252 A42 2.09886 0.00014 -0.00137 0.00353 0.00216 2.10102 A43 2.22346 0.00086 0.00042 0.00145 0.00187 2.22533 A44 2.04875 -0.00039 0.00012 -0.00152 -0.00139 2.04735 A45 2.01096 -0.00046 -0.00054 0.00006 -0.00048 2.01048 A46 1.96669 -0.00035 -0.00001 -0.00107 -0.00109 1.96560 A47 2.19306 0.00071 0.00017 0.00153 0.00170 2.19476 A48 2.12209 -0.00036 -0.00016 -0.00031 -0.00047 2.12162 A49 1.94737 -0.00011 -0.00006 -0.00021 -0.00029 1.94708 A50 2.10248 0.00016 0.00006 0.00055 0.00060 2.10309 A51 2.23323 -0.00005 -0.00003 -0.00043 -0.00045 2.23278 A52 2.00307 0.00003 0.00018 -0.00041 -0.00024 2.00283 A53 2.09217 -0.00001 -0.00024 0.00056 0.00032 2.09249 A54 2.18776 -0.00002 0.00007 -0.00009 -0.00002 2.18773 A55 2.12245 0.00006 0.00002 0.00031 0.00034 2.12279 A56 2.08011 -0.00000 0.00007 -0.00025 -0.00018 2.07993 A57 2.08062 -0.00005 -0.00010 -0.00006 -0.00016 2.08046 A58 2.10547 0.00004 0.00006 0.00004 0.00010 2.10557 A59 2.10472 -0.00006 -0.00010 -0.00012 -0.00022 2.10450 A60 2.07291 0.00002 0.00004 0.00008 0.00012 2.07303 A61 2.08863 0.00007 0.00007 0.00012 0.00019 2.08882 A62 2.10315 0.00002 0.00001 0.00022 0.00023 2.10338 A63 2.09140 -0.00009 -0.00008 -0.00034 -0.00042 2.09098 A64 2.09743 -0.00014 -0.00016 -0.00024 -0.00040 2.09703 A65 2.09150 0.00003 0.00005 0.00006 0.00011 2.09160 A66 2.09425 0.00011 0.00011 0.00018 0.00030 2.09455 A67 2.08883 0.00010 0.00012 0.00018 0.00030 2.08913 A68 2.09117 -0.00010 -0.00011 -0.00031 -0.00042 2.09076 A69 2.10318 0.00000 -0.00001 0.00013 0.00012 2.10330 A70 2.10537 -0.00001 0.00000 -0.00004 -0.00003 2.10534 A71 2.07611 -0.00005 -0.00009 -0.00016 -0.00025 2.07586 A72 2.10171 0.00006 0.00009 0.00019 0.00028 2.10199 A73 3.13868 0.00015 0.00037 0.00537 0.00574 3.14442 A74 3.14037 0.00005 0.00015 0.00148 0.00164 3.14200 D1 0.00124 -0.00032 -0.00178 -0.00876 -0.01054 -0.00930 D2 3.08741 -0.00024 -0.00193 -0.00547 -0.00740 3.08001 D3 -0.00986 0.00035 0.00200 0.00930 0.01130 0.00145 D4 3.11800 0.00009 0.00044 0.00302 0.00346 3.12145 D5 -2.90021 0.00021 0.00086 0.00511 0.00597 -2.89425 D6 -0.84205 0.00008 -0.00003 0.00484 0.00481 -0.83724 D7 1.25263 0.00006 0.00010 0.00454 0.00464 1.25727 D8 0.00584 -0.00012 -0.00035 -0.00219 -0.00254 0.00330 D9 3.13791 -0.00002 -0.00020 0.00016 -0.00003 3.13788 D10 -0.01415 0.00009 0.00020 0.00189 0.00209 -0.01207 D11 3.12938 -0.00001 0.00001 -0.00060 -0.00059 3.12878 D12 -0.01336 -0.00002 -0.00020 -0.00024 -0.00043 -0.01380 D13 -3.01295 -0.00002 0.00095 -0.00338 -0.00242 -3.01537 D14 0.00463 0.00009 0.00034 0.00154 0.00188 0.00651 D15 -3.12762 -0.00001 0.00020 -0.00078 -0.00058 -3.12820 D16 0.01831 -0.00006 -0.00001 -0.00112 -0.00113 0.01718 D17 -3.12512 0.00004 0.00016 0.00124 0.00141 -3.12371 D18 3.00259 -0.00001 -0.00132 0.00249 0.00118 3.00376 D19 -0.14084 0.00008 -0.00114 0.00485 0.00371 -0.13712 D20 1.72922 0.00010 -0.00085 0.00526 0.00440 1.73363 D21 -0.38015 0.00003 -0.00113 0.00512 0.00399 -0.37615 D22 -2.46819 -0.00004 -0.00120 0.00457 0.00337 -2.46482 D23 -1.24032 0.00013 0.00061 0.00137 0.00198 -1.23834 D24 2.93350 0.00005 0.00033 0.00123 0.00156 2.93506 D25 0.84546 -0.00002 0.00026 0.00068 0.00094 0.84640 D26 0.00811 0.00019 0.00104 0.00567 0.00670 0.01482 D27 -3.08062 0.00008 0.00116 0.00246 0.00363 -3.07699 D28 -0.01614 0.00008 0.00053 0.00160 0.00213 -0.01402 D29 -3.13784 -0.00004 -0.00037 -0.00131 -0.00168 -3.13952 D30 1.22403 -0.00043 -0.00368 -0.02444 -0.02812 1.19591 D31 -0.86524 -0.00007 -0.00258 -0.02356 -0.02614 -0.89138 D32 -2.92819 -0.00006 -0.00334 -0.02224 -0.02558 -2.95377 D33 -2.97842 -0.00032 -0.00326 -0.02435 -0.02761 -3.00603 D34 1.21550 0.00005 -0.00215 -0.02348 -0.02564 1.18986 D35 -0.84745 0.00005 -0.00292 -0.02215 -0.02507 -0.87252 D36 -0.88045 -0.00030 -0.00343 -0.02349 -0.02692 -0.90738 D37 -2.96972 0.00007 -0.00233 -0.02262 -0.02495 -2.99467 D38 1.25051 0.00007 -0.00309 -0.02129 -0.02438 1.22613 D39 -0.08783 0.00016 0.00547 -0.00674 -0.00127 -0.08910 D40 -3.11706 0.00019 0.00654 -0.00720 -0.00066 -3.11772 D41 1.92476 -0.00007 0.00465 -0.00695 -0.00230 1.92246 D42 -1.10446 -0.00004 0.00571 -0.00741 -0.00169 -1.10615 D43 -2.23738 -0.00005 0.00554 -0.00807 -0.00253 -2.23991 D44 1.01658 -0.00002 0.00660 -0.00853 -0.00193 1.01465 D45 0.13068 0.00013 0.00119 -0.00115 0.00004 0.13071 D46 -3.00457 0.00010 0.00079 -0.00080 -0.00001 -3.00458 D47 -1.92368 -0.00001 0.00091 -0.00237 -0.00146 -1.92514 D48 1.22426 -0.00003 0.00051 -0.00202 -0.00151 1.22275 D49 2.27386 -0.00006 0.00065 -0.00157 -0.00092 2.27294 D50 -0.86139 -0.00009 0.00025 -0.00122 -0.00097 -0.86236 D51 -3.05811 0.00003 0.00058 -0.00019 0.00039 -3.05772 D52 0.00614 0.00001 -0.00009 0.00085 0.00076 0.00690 D53 -0.02631 -0.00001 -0.00050 0.00031 -0.00018 -0.02649 D54 3.03794 -0.00003 -0.00117 0.00135 0.00018 3.03813 D55 0.02711 0.00007 0.00048 0.00127 0.00175 0.02886 D56 3.11028 -0.00005 -0.00061 -0.00061 -0.00122 3.10906 D57 -3.00257 0.00011 0.00158 0.00072 0.00230 -3.00027 D58 0.08061 -0.00001 0.00049 -0.00116 -0.00067 0.07994 D59 3.14000 -0.00000 -0.00050 0.00194 0.00144 3.14145 D60 -0.06296 0.00003 0.00002 0.00101 0.00104 -0.06192 D61 0.07314 0.00001 0.00016 0.00089 0.00105 0.07419 D62 -3.12982 0.00005 0.00068 -0.00004 0.00065 -3.12918 D63 -3.10731 0.00002 0.00086 -0.00207 -0.00121 -3.10852 D64 0.09927 -0.00000 0.00076 -0.00244 -0.00168 0.09759 D65 0.09639 -0.00001 0.00033 -0.00114 -0.00081 0.09558 D66 -2.98022 -0.00004 0.00022 -0.00151 -0.00128 -2.98150 D67 -0.04130 -0.00002 -0.00030 0.00018 -0.00013 -0.04143 D68 3.03218 0.00001 -0.00019 0.00056 0.00037 3.03255 D69 3.03513 -0.00011 -0.00122 -0.00101 -0.00222 3.03290 D70 -0.04657 0.00003 -0.00010 0.00095 0.00085 -0.04572 D71 0.07614 -0.00005 -0.00016 -0.00147 -0.00164 0.07450 D72 -3.12549 0.00004 -0.00032 0.00208 0.00176 -3.12373 D73 -3.07168 -0.00003 0.00022 -0.00182 -0.00159 -3.07328 D74 0.00988 0.00006 0.00007 0.00173 0.00180 0.01168 D75 0.01709 -0.00033 -0.00192 -0.00844 -0.01036 0.00674 D76 3.13754 -0.00021 -0.00097 -0.00534 -0.00631 3.13123 D77 -3.10948 -0.00005 -0.00022 -0.00158 -0.00180 -3.11128 D78 0.01096 0.00007 0.00074 0.00151 0.00225 0.01321 D79 -2.97542 0.00008 0.00036 0.00263 0.00300 -2.97243 D80 0.16445 0.00007 0.00038 0.00217 0.00255 0.16700 D81 0.18832 -0.00005 -0.00064 -0.00060 -0.00124 0.18708 D82 -2.95499 -0.00006 -0.00062 -0.00106 -0.00169 -2.95668 D83 -3.13663 -0.00000 0.00008 -0.00029 -0.00021 -3.13684 D84 0.01951 0.00000 0.00012 -0.00024 -0.00012 0.01939 D85 0.00668 0.00001 0.00006 0.00017 0.00024 0.00692 D86 -3.12036 0.00001 0.00010 0.00022 0.00033 -3.12004 D87 3.13692 0.00001 -0.00005 0.00033 0.00028 3.13720 D88 -0.00290 0.00000 -0.00010 0.00034 0.00025 -0.00265 D89 -0.00635 -0.00000 -0.00003 -0.00012 -0.00016 -0.00650 D90 3.13702 -0.00001 -0.00008 -0.00011 -0.00019 3.13683 D91 -0.00229 -0.00001 -0.00004 -0.00013 -0.00016 -0.00245 D92 -3.13884 -0.00000 -0.00003 0.00001 -0.00001 -3.13885 D93 3.12502 -0.00001 -0.00008 -0.00018 -0.00026 3.12476 D94 -0.01153 -0.00001 -0.00007 -0.00004 -0.00011 -0.01164 D95 -0.00252 0.00000 -0.00002 0.00003 0.00001 -0.00251 D96 3.14148 0.00000 -0.00004 0.00019 0.00014 -3.14156 D97 3.13406 -0.00000 -0.00003 -0.00011 -0.00014 3.13393 D98 -0.00512 -0.00000 -0.00005 0.00005 -0.00000 -0.00512 D99 0.00285 0.00000 0.00006 0.00001 0.00007 0.00292 D100 -3.14030 0.00000 0.00002 0.00004 0.00006 -3.14025 D101 -3.14115 0.00000 0.00008 -0.00014 -0.00006 -3.14122 D102 -0.00113 -0.00000 0.00004 -0.00012 -0.00008 -0.00120 D103 0.00162 -0.00000 -0.00003 0.00003 0.00001 0.00163 D104 3.14142 -0.00000 0.00002 0.00002 0.00004 3.14146 D105 -3.13840 0.00000 0.00001 0.00001 0.00002 -3.13838 D106 0.00140 0.00000 0.00006 -0.00000 0.00005 0.00145 Item Value Threshold Converged? Maximum Force 0.000859 0.000002 NO RMS Force 0.000199 0.000001 NO Maximum Displacement 0.129116 0.000006 NO RMS Displacement 0.020419 0.000004 NO Predicted change in Energy=-3.272445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193722 5.323776 7.765171 2 9 0 -0.088813 7.419187 1.295672 3 9 0 3.012004 10.143825 4.860096 4 8 0 2.703043 5.907632 5.072611 5 1 0 1.750977 5.744586 5.042310 6 7 0 4.806726 6.186053 1.534510 7 7 0 4.795246 8.202554 2.566223 8 7 0 4.684221 7.203279 3.468911 9 7 0 1.885591 7.704133 8.783238 10 7 0 -0.107186 9.175236 15.967983 11 6 0 4.869957 7.539962 1.427061 12 6 0 4.680265 6.013418 2.835528 13 6 0 4.419559 7.491569 4.852366 14 6 0 2.918446 7.299508 5.176691 15 6 0 2.063631 8.095565 4.131813 16 6 0 1.309239 7.396258 3.186159 17 6 0 0.633762 8.104077 2.200155 18 6 0 0.632571 9.504362 2.176816 19 6 0 1.418681 10.157278 3.097221 20 6 0 2.142978 9.485543 4.039408 21 6 0 2.563753 7.824568 6.506624 22 6 0 2.206402 7.099235 7.632372 23 6 0 1.764301 5.482176 9.397386 24 6 0 1.648113 6.823844 9.769864 25 6 0 1.278255 7.305818 11.108214 26 6 0 1.217690 6.441303 12.210137 27 6 0 0.860850 6.917013 13.462861 28 6 0 0.560627 8.276037 13.629593 29 6 0 0.623824 9.150625 12.535491 30 6 0 0.981171 8.664542 11.287457 31 6 0 0.192257 8.770309 14.920038 32 1 0 4.980480 8.053414 0.482087 33 1 0 4.583829 5.075602 3.361711 34 1 0 1.289461 6.313593 3.153587 35 1 0 -0.028763 10.019255 1.481087 36 1 0 2.573272 8.901415 6.635096 37 1 0 1.595791 4.605360 10.008408 38 1 0 1.462502 5.389616 12.100914 39 1 0 0.817088 6.246581 14.314829 40 1 0 0.391440 10.201800 12.671432 41 1 0 1.033722 9.330483 10.432807 42 1 0 4.719830 8.520432 5.039030 43 1 0 4.994480 6.815180 5.490034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173224 0.000000 3 F 5.686995 5.453791 0.000000 4 O 2.801816 4.934018 4.252758 0.000000 5 H 2.790534 4.497378 4.580033 0.966402 0.000000 6 N 6.811200 5.054104 5.472157 4.125671 4.673024 7 N 6.487245 5.107054 3.494329 3.990735 4.630355 8 N 5.309705 5.248946 3.657665 2.859305 3.634184 9 N 2.607201 7.748749 4.755202 4.202903 4.225220 10 N 9.349548 14.777035 11.578112 11.716815 11.601399 11 C 7.228095 4.961981 4.692315 4.544233 5.101121 12 C 5.564161 5.204945 4.893079 2.987497 3.677348 13 C 4.258885 5.742885 3.002621 2.346016 3.195209 14 C 3.336011 4.911236 2.863411 1.412286 1.949058 15 C 4.571764 3.624113 2.371746 2.465968 2.540445 16 C 5.103415 2.351386 3.640137 2.778021 2.523579 17 C 6.413498 1.345094 4.109974 4.166209 3.859173 18 C 7.151518 2.375871 3.642885 5.060529 4.857757 19 C 6.764110 3.607666 2.376255 4.859140 4.833802 20 C 5.586071 4.096194 1.364576 3.765984 3.892845 21 C 2.823973 5.861268 2.879399 2.398007 2.670421 22 C 1.780464 6.747159 4.195717 2.866871 2.958194 23 C 1.695175 8.533687 6.623801 4.445889 4.362995 24 C 2.562554 8.670829 6.081800 4.900663 4.850273 25 C 3.992806 9.907962 7.078075 6.357157 6.281409 26 C 4.686067 11.035795 8.423262 7.309949 7.221327 27 C 6.064538 12.214521 9.436491 8.649209 8.548251 28 C 6.765670 12.380694 9.295266 9.133522 9.031424 29 C 6.313897 11.394703 8.099478 8.398495 8.307788 30 C 5.003748 10.125786 6.900981 7.013537 6.936902 31 C 8.190029 13.694082 10.537550 10.557972 10.447685 32 H 8.261977 5.173190 5.235616 5.555539 6.046157 33 H 5.016439 5.620898 5.513862 2.675222 3.361102 34 H 4.802513 2.563948 4.533211 2.417782 2.025842 35 H 8.153323 2.607362 4.547469 6.104691 5.841453 36 H 3.771025 6.147613 2.210587 3.379488 3.630250 37 H 2.430176 9.309527 7.693204 5.223410 5.097456 38 H 4.397463 11.103107 8.799597 7.155719 7.073409 39 H 6.756086 13.103210 10.459357 9.438765 9.332939 40 H 7.149456 11.720985 8.239398 9.029145 8.939720 41 H 4.951321 9.402147 5.969107 6.575275 6.513876 42 H 4.902211 6.192618 2.363068 3.300801 4.064410 43 H 3.904456 6.617958 3.925163 2.499714 3.444843 6 7 8 9 10 6 N 0.000000 7 N 2.265135 0.000000 8 N 2.188986 1.351193 0.000000 9 N 7.961259 6.882281 6.027044 0.000000 10 N 15.537274 14.303396 13.530447 7.599728 0.000000 11 C 1.359637 1.319962 2.077740 7.940197 15.455888 12 C 1.318500 2.208633 1.347946 6.785571 14.331021 13 C 3.586424 2.423446 1.437743 4.681659 12.119534 14 C 4.250984 3.339523 2.458400 3.773287 11.363309 15 C 4.232822 3.150276 2.846595 4.671260 12.081931 16 C 4.052771 3.631347 3.392299 5.635092 12.982528 17 C 4.640639 4.178715 4.339055 6.712973 13.829297 18 C 5.370968 4.378837 4.835324 6.961012 13.814914 19 C 5.448994 3.937524 4.419051 6.210211 12.998046 20 C 4.925109 3.294065 3.462963 5.073815 12.142917 21 C 5.695399 4.544138 3.756339 2.378525 9.923484 22 C 6.691749 5.795282 4.846114 1.339146 8.896340 23 C 8.460296 7.953105 6.828978 2.308459 7.766202 24 C 8.843340 7.981086 7.004565 1.343404 6.857609 25 C 10.264491 9.281108 8.364811 2.435780 5.388091 26 C 11.265671 10.435803 9.434325 3.712744 4.832297 27 C 12.585301 11.656278 10.704166 4.854743 3.508889 28 C 12.988011 11.846331 11.017908 5.056656 2.592798 29 C 12.137006 10.848313 10.123332 4.214712 3.509556 30 C 10.765582 9.529980 8.773684 2.830455 4.832458 31 C 14.392500 13.195704 12.400066 6.454799 1.162678 32 H 2.150540 2.097660 3.119554 8.866196 16.338782 33 H 2.149756 3.233470 2.132740 6.601713 14.061675 34 H 3.874123 4.025382 3.523544 5.829403 13.204104 35 H 6.170757 5.267731 5.838954 7.895945 14.511673 36 H 6.194957 4.688423 4.167074 2.553606 9.714042 37 H 9.198676 8.863546 7.684570 3.344760 7.700677 38 H 11.111572 10.484757 9.390438 4.067305 5.634631 39 H 13.388705 12.557122 11.554390 5.819334 3.487725 40 H 12.635347 11.202934 10.587988 4.856838 3.488511 41 H 10.163793 8.792294 8.145366 2.468152 5.653667 42 H 4.211714 2.494295 2.049740 4.766377 11.965403 43 H 4.009641 3.242402 2.081302 4.615259 11.890512 11 12 13 14 15 11 C 0.000000 12 C 2.085688 0.000000 13 C 3.455129 2.514067 0.000000 14 C 4.233903 3.199856 1.547712 0.000000 15 C 3.936984 3.586427 2.536612 1.567222 0.000000 16 C 3.974140 3.660465 3.529790 2.561469 1.397282 17 C 4.342954 4.598776 4.662794 3.837561 2.403310 18 C 4.730375 5.385575 5.054818 4.368736 2.802616 19 C 4.642315 5.279961 4.380845 3.839315 2.395204 20 C 4.248065 4.465737 3.133633 2.583314 1.395305 21 C 5.585833 4.608344 2.508280 1.473166 2.441985 22 C 6.767175 5.505335 3.574972 2.564661 3.642386 23 C 8.798049 7.200212 5.634293 4.738039 5.886056 24 C 8.971926 7.611554 5.684061 4.789284 5.794614 25 C 10.328594 9.037771 7.002708 6.154123 7.064749 26 C 11.437694 10.002790 8.092702 7.286869 8.289241 27 C 12.701240 11.328929 9.334621 8.546381 9.481779 28 C 12.962019 11.772965 9.620107 8.829750 9.617662 29 C 12.000879 10.972058 8.728715 7.927412 8.591158 30 C 10.659022 9.599316 7.389775 6.554221 7.259387 31 C 14.333704 13.182490 10.993784 10.223903 10.970102 32 H 1.081122 3.128961 4.441806 5.182631 4.672289 33 H 3.146078 1.079661 2.843577 3.318646 4.008070 34 H 4.159907 3.418891 3.751131 2.778231 2.175244 35 H 5.490653 6.328995 6.127176 5.453490 3.886521 36 H 5.852517 5.216960 2.928237 2.193672 2.678723 37 H 9.642177 7.933903 6.548942 5.688000 6.850896 38 H 11.409026 9.828047 8.105790 7.328869 8.437422 39 H 13.571777 12.114159 10.201274 9.435567 10.424319 40 H 12.392674 11.518748 9.203743 8.424975 8.953074 41 H 9.951187 9.056426 6.781358 5.941700 6.502943 42 H 3.745688 3.337979 1.087918 2.180503 2.838829 43 H 4.128990 2.790691 1.093003 2.154686 3.474769 16 17 18 19 20 16 C 0.000000 17 C 1.389058 0.000000 18 C 2.433260 1.400479 0.000000 19 C 2.764619 2.374122 1.375287 0.000000 20 C 2.405882 2.751187 2.398110 1.365119 0.000000 21 C 3.575296 4.727437 5.029753 4.286812 3.003839 22 C 4.545540 5.743856 6.166415 5.526276 4.313686 23 C 6.515377 7.742907 8.342387 7.852905 6.699125 24 C 6.617225 7.743926 8.116088 7.462479 6.337796 25 C 7.922632 8.966945 9.220649 8.504502 7.447615 26 C 9.074828 10.163933 10.506771 9.843481 8.768374 27 C 10.297638 11.327367 11.581075 10.874603 9.851024 28 C 10.507129 11.430965 11.518683 10.733415 9.794815 29 C 9.537169 10.388191 10.364717 9.525024 8.637327 30 C 8.206534 9.111195 9.155906 8.336645 7.386343 31 C 11.866743 12.744968 12.771939 11.966905 11.077229 32 H 4.606720 4.674215 4.886888 4.894035 4.770424 33 H 4.017363 5.111155 6.052300 5.992624 5.085726 34 H 1.083336 2.131856 3.400969 3.846270 3.402123 35 H 3.402592 2.150326 1.089273 2.173944 3.397986 36 H 3.969691 4.905726 4.899605 3.927701 2.695173 37 H 7.376606 8.610188 9.287726 8.866774 7.729462 38 H 9.139090 10.299521 10.775326 10.188180 9.067941 39 H 11.198717 12.257618 12.568951 11.894965 10.855097 40 H 9.933973 10.682078 10.520529 9.629264 8.837010 41 H 7.505401 8.333102 8.267560 7.392064 6.490766 42 H 4.040919 4.992846 5.085870 4.165029 2.927601 43 H 4.384802 5.612523 6.102078 5.448074 4.167279 21 22 23 24 25 21 C 0.000000 22 C 1.386044 0.000000 23 C 3.805579 2.434257 0.000000 24 C 3.533918 2.226296 1.397251 0.000000 25 C 4.805854 3.603555 2.547320 1.469787 0.000000 26 C 6.021243 4.729308 3.021635 2.507297 1.401888 27 C 7.218918 5.986511 4.404892 3.777128 2.422759 28 C 7.413031 6.329304 5.212108 4.264857 2.795294 29 C 6.470625 5.545568 4.960434 3.756564 2.422543 30 C 5.105535 4.160651 3.783267 2.477109 1.402326 31 C 8.792267 7.743342 6.616859 5.694958 4.225415 32 H 6.495228 7.728683 9.820266 9.943808 11.277408 33 H 4.639827 5.290160 6.674160 7.262176 8.712576 34 H 3.892264 4.638699 6.316783 6.645608 8.016278 35 H 6.065790 7.166644 9.298814 9.040265 10.087250 36 H 1.084526 2.092129 4.469438 3.872853 4.922579 37 H 4.854148 3.498258 1.081920 2.231886 2.933066 38 H 6.199825 4.841906 2.721895 2.743220 2.165925 39 H 8.155302 6.878403 5.065843 4.656237 3.408377 40 H 6.955216 6.189678 5.905842 4.626976 3.408343 41 H 4.474784 3.767768 4.051581 2.664622 2.148311 42 H 2.699394 3.881050 6.079591 5.890216 7.082000 43 H 2.821480 3.527560 5.241981 5.432788 6.753888 26 27 28 29 30 26 C 0.000000 27 C 1.386706 0.000000 28 C 2.410982 1.401741 0.000000 29 C 2.792661 2.430066 1.402127 0.000000 30 C 2.418691 2.792976 2.411098 1.386204 0.000000 31 C 3.717438 2.450528 1.430122 2.452949 3.718766 32 H 12.421942 13.666136 13.872332 12.863470 11.537936 33 H 9.565076 10.921749 11.482959 10.791000 9.416851 34 H 9.057735 10.335809 10.683121 9.824049 8.472416 35 H 11.378396 12.408796 12.287082 11.107665 9.950885 36 H 6.242663 7.313591 7.305123 6.219092 4.922942 37 H 2.891584 4.221034 5.259127 5.290586 4.300079 38 H 1.085316 2.133033 3.388461 3.877813 3.408597 39 H 2.151308 1.085008 2.157315 3.411285 3.877942 40 H 3.877733 3.411236 2.157606 1.085104 2.150891 41 H 3.397073 3.877622 3.399282 2.149801 1.084743 42 H 8.246972 9.403384 9.547590 8.565707 7.282938 43 H 7.717753 8.981272 9.383261 8.613675 7.289506 31 32 33 34 35 31 C 0.000000 32 H 15.228114 0.000000 33 H 12.904716 4.161362 0.000000 34 H 12.070156 4.877244 3.525450 0.000000 35 H 13.498671 5.473120 7.018010 4.273980 0.000000 36 H 8.621293 6.661327 5.421645 4.523925 5.880813 37 H 6.590965 10.681573 7.302608 7.071101 10.230574 38 H 4.581492 12.428561 9.285200 8.996573 11.680674 39 H 2.669437 14.558270 11.641749 11.171434 13.403486 40 H 2.673027 13.200567 11.424750 10.320560 11.199719 41 H 4.599685 10.780753 8.983745 7.883785 9.040828 42 H 10.871784 4.588221 3.833895 4.493603 6.120013 43 H 10.761452 5.158774 2.779302 4.408825 7.181275 36 37 38 39 40 36 H 0.000000 37 H 5.548946 0.000000 38 H 6.591032 2.238616 0.000000 39 H 8.313279 4.673889 2.460156 0.000000 40 H 6.548949 6.313660 4.962840 4.304147 0.000000 41 H 4.120306 4.777324 4.300799 4.962608 2.486596 42 H 2.701905 7.055646 8.383460 10.317085 8.933953 43 H 3.394966 6.070429 7.629603 9.780128 9.177671 41 42 43 41 H 0.000000 42 H 6.583039 0.000000 43 H 6.815083 1.785139 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397306 0.0579123 0.0550144 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.8816636702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.8367858761 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.025548 0.014295 -0.008421 Rot= 1.000000 -0.000280 0.000035 0.000875 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2312. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 959 555. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2312. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2484 1707. Error on total polarization charges = 0.00574 SCF Done: E(RAPFD) = -1753.57679673 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000333139 -0.000098510 -0.000121985 2 9 0.000191787 0.000145490 0.000128118 3 9 0.000074890 0.000186326 0.000079846 4 8 0.000067543 -0.000226513 0.000368886 5 1 -0.000208800 -0.000003473 -0.000069198 6 7 0.000125375 0.000401643 0.000332756 7 7 0.000055839 -0.000347014 -0.000259824 8 7 -0.000360078 -0.000131408 0.000615695 9 7 0.000130109 -0.000035896 0.000062489 10 7 0.000001424 -0.000169500 -0.000002937 11 6 -0.000075773 0.000375706 -0.000711309 12 6 -0.000001290 -0.000210778 0.000084065 13 6 0.000088777 -0.000185787 -0.000008145 14 6 0.000173266 0.000293730 -0.000352901 15 6 0.000103993 -0.000263899 0.000050640 16 6 0.000006934 0.000045435 0.000104296 17 6 -0.000255179 -0.000205031 -0.000069321 18 6 0.000055821 0.000197107 0.000097501 19 6 -0.000011198 -0.000230057 -0.000024733 20 6 -0.000070791 0.000108171 -0.000384740 21 6 -0.000111509 0.000016146 0.000298768 22 6 -0.000302122 0.000121027 -0.000033481 23 6 -0.000260891 0.000026460 0.000025801 24 6 0.000166200 0.000028551 -0.000216042 25 6 0.000064620 -0.000095939 -0.000000069 26 6 -0.000044265 0.000057376 0.000102844 27 6 0.000058701 -0.000064219 -0.000207027 28 6 -0.000037183 -0.000089395 0.000159429 29 6 0.000036710 -0.000079692 -0.000119721 30 6 -0.000069815 0.000147303 0.000116791 31 6 0.000016317 0.000321901 -0.000093602 32 1 0.000033062 0.000035767 -0.000070761 33 1 -0.000012554 -0.000002534 0.000006506 34 1 0.000040063 -0.000055274 -0.000055310 35 1 0.000015518 0.000033828 -0.000022259 36 1 -0.000003682 -0.000073992 0.000103012 37 1 -0.000023491 0.000021850 0.000007719 38 1 0.000013456 -0.000037675 -0.000008347 39 1 0.000000448 -0.000023978 0.000017092 40 1 -0.000010525 0.000036022 0.000009349 41 1 0.000008184 0.000001381 -0.000000888 42 1 -0.000061149 0.000041251 0.000060417 43 1 0.000058120 -0.000011908 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711309 RMS 0.000169635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573271 RMS 0.000126615 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= -1.62D-05 DEPred=-3.27D-05 R= 4.95D-01 Trust test= 4.95D-01 RLast= 8.37D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00338 0.00923 0.01122 0.01165 0.01202 Eigenvalues --- 0.01402 0.01542 0.01578 0.01613 0.01689 Eigenvalues --- 0.01732 0.01790 0.01830 0.01835 0.02028 Eigenvalues --- 0.02063 0.02064 0.02114 0.02125 0.02132 Eigenvalues --- 0.02156 0.02167 0.02167 0.02181 0.02197 Eigenvalues --- 0.02200 0.02216 0.02225 0.02235 0.02255 Eigenvalues --- 0.02278 0.02345 0.02451 0.02487 0.02517 Eigenvalues --- 0.02647 0.03242 0.04729 0.05509 0.06111 Eigenvalues --- 0.07186 0.07813 0.09233 0.12622 0.13263 Eigenvalues --- 0.15942 0.15974 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16053 Eigenvalues --- 0.16345 0.17182 0.20287 0.22000 0.22069 Eigenvalues --- 0.22964 0.23057 0.23486 0.23594 0.23670 Eigenvalues --- 0.23795 0.23964 0.24706 0.24893 0.24946 Eigenvalues --- 0.24953 0.24995 0.24997 0.24999 0.25878 Eigenvalues --- 0.26667 0.27158 0.27841 0.29852 0.30877 Eigenvalues --- 0.34377 0.34401 0.34889 0.35009 0.35243 Eigenvalues --- 0.35296 0.35310 0.35374 0.35495 0.35526 Eigenvalues --- 0.35731 0.35770 0.35827 0.35943 0.36024 Eigenvalues --- 0.40084 0.40983 0.41553 0.42213 0.42307 Eigenvalues --- 0.42466 0.43823 0.44397 0.45319 0.45374 Eigenvalues --- 0.45743 0.46521 0.46653 0.46699 0.47864 Eigenvalues --- 0.48337 0.48478 0.51477 0.51800 0.52175 Eigenvalues --- 0.53362 0.53878 0.54240 0.55658 0.56756 Eigenvalues --- 0.59775 0.63558 1.26168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.28971420D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56482 0.43518 Iteration 1 RMS(Cart)= 0.01112554 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00006990 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36459 0.00005 0.00010 0.00008 0.00018 3.36477 R2 3.20342 0.00005 0.00012 0.00004 0.00016 3.20358 R3 2.54186 -0.00026 -0.00016 -0.00012 -0.00028 2.54158 R4 2.57868 0.00019 -0.00067 0.00102 0.00035 2.57903 R5 1.82623 0.00021 -0.00043 0.00093 0.00050 1.82673 R6 2.66883 0.00023 0.00052 -0.00036 0.00016 2.66899 R7 2.56934 -0.00004 0.00018 -0.00032 -0.00014 2.56920 R8 2.49160 0.00025 -0.00008 0.00037 0.00030 2.49190 R9 2.55338 0.00045 0.00011 0.00043 0.00054 2.55393 R10 2.49437 -0.00003 -0.00012 0.00014 0.00002 2.49439 R11 2.54725 -0.00004 0.00005 -0.00015 -0.00009 2.54716 R12 2.71694 -0.00007 -0.00001 -0.00010 -0.00011 2.71683 R13 2.53062 -0.00018 -0.00030 0.00020 -0.00011 2.53051 R14 2.53867 -0.00021 0.00029 -0.00062 -0.00033 2.53834 R15 2.19714 -0.00006 0.00003 -0.00008 -0.00005 2.19709 R16 2.04302 0.00008 -0.00010 0.00031 0.00021 2.04324 R17 2.04026 0.00001 -0.00014 0.00025 0.00011 2.04037 R18 2.92475 -0.00016 0.00002 -0.00036 -0.00035 2.92440 R19 2.05587 0.00003 -0.00011 0.00022 0.00011 2.05598 R20 2.06548 0.00004 -0.00012 0.00025 0.00013 2.06561 R21 2.96162 -0.00004 0.00102 -0.00166 -0.00064 2.96098 R22 2.78388 0.00010 -0.00071 0.00124 0.00054 2.78442 R23 2.64048 -0.00002 -0.00008 0.00010 0.00002 2.64050 R24 2.63674 0.00024 0.00033 -0.00018 0.00015 2.63690 R25 2.62494 0.00004 0.00003 0.00002 0.00006 2.62500 R26 2.04721 0.00006 -0.00010 0.00026 0.00016 2.04736 R27 2.64652 0.00007 0.00042 -0.00047 -0.00005 2.64647 R28 2.59892 -0.00022 -0.00040 0.00019 -0.00021 2.59871 R29 2.05843 0.00002 -0.00008 0.00016 0.00007 2.05850 R30 2.57970 -0.00015 -0.00025 0.00012 -0.00013 2.57957 R31 2.61924 -0.00030 -0.00009 -0.00016 -0.00026 2.61899 R32 2.04946 -0.00006 0.00004 -0.00013 -0.00009 2.04937 R33 2.64042 -0.00003 -0.00021 0.00019 -0.00003 2.64039 R34 2.04453 -0.00001 -0.00011 0.00015 0.00004 2.04457 R35 2.77750 -0.00003 0.00004 -0.00012 -0.00008 2.77742 R36 2.64918 -0.00003 0.00009 -0.00018 -0.00009 2.64910 R37 2.65001 0.00010 0.00014 -0.00005 0.00009 2.65010 R38 2.62049 -0.00013 -0.00013 0.00000 -0.00012 2.62037 R39 2.05095 0.00004 -0.00012 0.00026 0.00014 2.05109 R40 2.64891 0.00008 0.00013 -0.00007 0.00006 2.64897 R41 2.05037 0.00003 -0.00008 0.00018 0.00010 2.05047 R42 2.64964 0.00000 0.00006 -0.00008 -0.00002 2.64961 R43 2.70254 -0.00004 -0.00015 0.00015 0.00001 2.70255 R44 2.61955 -0.00013 -0.00014 0.00004 -0.00010 2.61944 R45 2.05055 0.00004 -0.00006 0.00017 0.00011 2.05066 R46 2.04987 0.00000 -0.00009 0.00014 0.00005 2.04992 A1 1.55124 -0.00016 -0.00032 0.00016 -0.00015 1.55109 A2 1.89531 -0.00005 0.00037 -0.00082 -0.00045 1.89486 A3 1.78526 0.00051 -0.00011 0.00160 0.00149 1.78675 A4 1.78234 0.00050 -0.00020 0.00181 0.00160 1.78395 A5 1.91680 -0.00028 0.00012 -0.00093 -0.00080 1.91600 A6 2.10560 -0.00006 -0.00033 0.00048 0.00015 2.10575 A7 2.25055 0.00035 0.00008 0.00073 0.00081 2.25137 A8 1.95792 -0.00011 -0.00040 0.00030 -0.00009 1.95783 A9 2.01421 -0.00057 0.00020 -0.00209 -0.00189 2.01232 A10 2.14928 0.00028 -0.00008 0.00099 0.00090 2.15018 A11 2.11967 0.00029 -0.00013 0.00110 0.00098 2.12065 A12 1.92602 -0.00015 -0.00002 -0.00038 -0.00040 1.92562 A13 2.21830 0.00008 0.00008 0.00013 0.00021 2.21851 A14 2.13887 0.00007 -0.00006 0.00025 0.00019 2.13906 A15 1.93403 -0.00017 -0.00004 -0.00042 -0.00047 1.93356 A16 1.87960 0.00001 -0.00012 -0.00037 -0.00050 1.87911 A17 1.91821 0.00012 0.00034 0.00049 0.00083 1.91904 A18 1.92740 -0.00008 -0.00006 -0.00076 -0.00082 1.92659 A19 1.88716 0.00013 0.00021 0.00053 0.00074 1.88791 A20 1.91767 -0.00002 -0.00032 0.00054 0.00022 1.91789 A21 1.82842 0.00023 -0.00002 0.00052 0.00051 1.82893 A22 1.94795 0.00000 0.00068 -0.00109 -0.00041 1.94755 A23 1.96175 -0.00030 -0.00087 0.00017 -0.00070 1.96106 A24 1.90315 -0.00026 0.00014 -0.00057 -0.00043 1.90272 A25 1.95894 0.00006 -0.00006 0.00054 0.00049 1.95942 A26 1.86452 0.00026 0.00015 0.00037 0.00052 1.86504 A27 2.08459 -0.00014 -0.00020 0.00010 -0.00010 2.08449 A28 2.11664 0.00026 0.00005 0.00021 0.00026 2.11690 A29 2.07653 -0.00012 0.00017 -0.00042 -0.00025 2.07628 A30 2.08050 0.00002 0.00022 -0.00023 -0.00001 2.08049 A31 2.12983 0.00001 -0.00029 0.00047 0.00018 2.13001 A32 2.07035 -0.00003 0.00006 -0.00030 -0.00024 2.07011 A33 2.07041 0.00001 -0.00002 0.00012 0.00010 2.07051 A34 2.09144 -0.00003 0.00016 -0.00026 -0.00010 2.09134 A35 2.11969 0.00002 -0.00013 0.00022 0.00010 2.11978 A36 2.05222 -0.00005 -0.00066 0.00067 0.00001 2.05223 A37 2.07578 0.00006 0.00034 -0.00021 0.00013 2.07591 A38 2.15325 -0.00000 0.00031 -0.00039 -0.00008 2.15317 A39 2.13125 0.00013 0.00129 -0.00137 -0.00008 2.13117 A40 2.06798 0.00014 0.00070 -0.00068 0.00003 2.06801 A41 2.11252 -0.00014 0.00030 -0.00052 -0.00022 2.11230 A42 2.10102 0.00000 -0.00094 0.00118 0.00024 2.10126 A43 2.22533 -0.00041 -0.00081 0.00043 -0.00039 2.22495 A44 2.04735 0.00031 0.00061 -0.00007 0.00054 2.04789 A45 2.01048 0.00009 0.00021 -0.00035 -0.00014 2.01034 A46 1.96560 0.00017 0.00047 -0.00035 0.00012 1.96572 A47 2.19476 -0.00020 -0.00074 0.00070 -0.00004 2.19472 A48 2.12162 0.00003 0.00020 -0.00037 -0.00016 2.12146 A49 1.94708 -0.00001 0.00013 -0.00021 -0.00007 1.94701 A50 2.10309 0.00003 -0.00026 0.00053 0.00027 2.10336 A51 2.23278 -0.00002 0.00020 -0.00037 -0.00017 2.23261 A52 2.00283 0.00011 0.00010 0.00010 0.00021 2.00304 A53 2.09249 -0.00007 -0.00014 0.00000 -0.00014 2.09235 A54 2.18773 -0.00003 0.00001 -0.00008 -0.00007 2.18767 A55 2.12279 -0.00001 -0.00015 0.00019 0.00004 2.12283 A56 2.07993 0.00000 0.00008 -0.00009 -0.00002 2.07992 A57 2.08046 0.00001 0.00007 -0.00009 -0.00003 2.08043 A58 2.10557 -0.00002 -0.00004 0.00003 -0.00001 2.10556 A59 2.10450 0.00000 0.00010 -0.00016 -0.00006 2.10443 A60 2.07303 0.00001 -0.00005 0.00013 0.00008 2.07310 A61 2.08882 0.00003 -0.00008 0.00021 0.00013 2.08895 A62 2.10338 -0.00002 -0.00010 0.00008 -0.00002 2.10336 A63 2.09098 -0.00001 0.00018 -0.00030 -0.00011 2.09086 A64 2.09703 -0.00002 0.00017 -0.00035 -0.00018 2.09686 A65 2.09160 0.00008 -0.00005 0.00027 0.00022 2.09182 A66 2.09455 -0.00006 -0.00013 0.00008 -0.00004 2.09450 A67 2.08913 0.00001 -0.00013 0.00024 0.00011 2.08923 A68 2.09076 -0.00001 0.00018 -0.00032 -0.00014 2.09062 A69 2.10330 0.00000 -0.00005 0.00008 0.00003 2.10333 A70 2.10534 -0.00001 0.00001 -0.00004 -0.00002 2.10532 A71 2.07586 0.00000 0.00011 -0.00018 -0.00007 2.07579 A72 2.10199 0.00000 -0.00012 0.00021 0.00009 2.10208 A73 3.14442 -0.00034 -0.00250 -0.00757 -0.01007 3.13435 A74 3.14200 -0.00006 -0.00071 -0.00076 -0.00147 3.14053 D1 -0.00930 0.00016 0.00459 -0.00238 0.00220 -0.00710 D2 3.08001 0.00006 0.00322 -0.00280 0.00042 3.08043 D3 0.00145 -0.00015 -0.00492 0.00304 -0.00188 -0.00043 D4 3.12145 -0.00005 -0.00150 0.00084 -0.00066 3.12079 D5 -2.89425 0.00011 -0.00260 0.00540 0.00281 -2.89144 D6 -0.83724 -0.00006 -0.00209 0.00448 0.00238 -0.83485 D7 1.25727 0.00006 -0.00202 0.00430 0.00228 1.25955 D8 0.00330 0.00008 0.00111 -0.00021 0.00089 0.00419 D9 3.13788 -0.00002 0.00002 -0.00048 -0.00047 3.13741 D10 -0.01207 -0.00006 -0.00091 0.00029 -0.00062 -0.01269 D11 3.12878 -0.00002 0.00026 -0.00067 -0.00041 3.12837 D12 -0.01380 0.00002 0.00019 0.00014 0.00033 -0.01347 D13 -3.01537 -0.00005 0.00106 -0.00188 -0.00083 -3.01620 D14 0.00651 -0.00006 -0.00082 0.00005 -0.00077 0.00574 D15 -3.12820 0.00003 0.00025 0.00031 0.00056 -3.12763 D16 0.01718 0.00002 0.00049 -0.00031 0.00018 0.01736 D17 -3.12371 -0.00002 -0.00061 0.00060 -0.00001 -3.12372 D18 3.00376 0.00004 -0.00051 0.00189 0.00138 3.00514 D19 -0.13712 0.00001 -0.00162 0.00280 0.00118 -0.13594 D20 1.73363 -0.00012 -0.00192 0.00125 -0.00066 1.73297 D21 -0.37615 0.00006 -0.00174 0.00267 0.00093 -0.37522 D22 -2.46482 0.00001 -0.00147 0.00196 0.00049 -2.46433 D23 -1.23834 -0.00014 -0.00086 -0.00105 -0.00191 -1.24025 D24 2.93506 0.00005 -0.00068 0.00037 -0.00031 2.93475 D25 0.84640 -0.00000 -0.00041 -0.00034 -0.00075 0.84565 D26 0.01482 -0.00011 -0.00292 0.00101 -0.00191 0.01291 D27 -3.07699 -0.00002 -0.00158 0.00137 -0.00021 -3.07720 D28 -0.01402 -0.00000 -0.00093 0.00138 0.00046 -0.01356 D29 -3.13952 0.00002 0.00073 -0.00037 0.00036 -3.13916 D30 1.19591 0.00023 0.01224 0.00110 0.01334 1.20925 D31 -0.89138 0.00023 0.01138 0.00238 0.01375 -0.87763 D32 -2.95377 0.00004 0.01113 0.00196 0.01309 -2.94067 D33 -3.00603 0.00010 0.01202 -0.00012 0.01189 -2.99414 D34 1.18986 0.00009 0.01116 0.00115 0.01231 1.20217 D35 -0.87252 -0.00010 0.01091 0.00074 0.01165 -0.86087 D36 -0.90738 0.00011 0.01172 0.00042 0.01213 -0.89524 D37 -2.99467 0.00011 0.01086 0.00169 0.01255 -2.98212 D38 1.22613 -0.00009 0.01061 0.00128 0.01189 1.23802 D39 -0.08910 -0.00008 0.00055 -0.00081 -0.00026 -0.08936 D40 -3.11772 -0.00004 0.00029 0.00035 0.00063 -3.11708 D41 1.92246 0.00005 0.00100 -0.00114 -0.00014 1.92233 D42 -1.10615 0.00009 0.00074 0.00002 0.00076 -1.10540 D43 -2.23991 0.00012 0.00110 -0.00059 0.00051 -2.23941 D44 1.01465 0.00016 0.00084 0.00056 0.00140 1.01606 D45 0.13071 0.00004 -0.00002 -0.00022 -0.00023 0.13048 D46 -3.00458 0.00003 0.00001 -0.00072 -0.00071 -3.00529 D47 -1.92514 -0.00008 0.00064 -0.00137 -0.00074 -1.92587 D48 1.22275 -0.00009 0.00066 -0.00188 -0.00122 1.22153 D49 2.27294 0.00003 0.00040 -0.00122 -0.00082 2.27212 D50 -0.86236 0.00002 0.00042 -0.00172 -0.00130 -0.86366 D51 -3.05772 -0.00001 -0.00017 0.00034 0.00017 -3.05754 D52 0.00690 -0.00004 -0.00033 -0.00053 -0.00086 0.00604 D53 -0.02649 -0.00003 0.00008 -0.00075 -0.00067 -0.02716 D54 3.03813 -0.00005 -0.00008 -0.00162 -0.00170 3.03643 D55 0.02886 -0.00003 -0.00076 -0.00058 -0.00134 0.02752 D56 3.10906 -0.00002 0.00053 -0.00104 -0.00051 3.10856 D57 -3.00027 0.00001 -0.00100 0.00054 -0.00046 -3.00073 D58 0.07994 0.00002 0.00029 0.00008 0.00037 0.08031 D59 3.14145 -0.00004 -0.00063 -0.00061 -0.00124 3.14021 D60 -0.06192 0.00002 -0.00045 0.00110 0.00065 -0.06127 D61 0.07419 -0.00002 -0.00046 0.00020 -0.00026 0.07393 D62 -3.12918 0.00004 -0.00028 0.00191 0.00163 -3.12754 D63 -3.10852 0.00006 0.00053 0.00110 0.00163 -3.10689 D64 0.09759 0.00003 0.00073 -0.00005 0.00068 0.09827 D65 0.09558 0.00000 0.00035 -0.00065 -0.00029 0.09529 D66 -2.98150 -0.00004 0.00056 -0.00180 -0.00124 -2.98274 D67 -0.04143 -0.00000 0.00005 -0.00008 -0.00002 -0.04145 D68 3.03255 0.00004 -0.00016 0.00114 0.00098 3.03353 D69 3.03290 0.00002 0.00097 -0.00014 0.00083 3.03374 D70 -0.04572 -0.00001 -0.00037 0.00034 -0.00003 -0.04575 D71 0.07450 0.00004 0.00071 -0.00004 0.00067 0.07517 D72 -3.12373 -0.00006 -0.00077 -0.00049 -0.00125 -3.12498 D73 -3.07328 0.00005 0.00069 0.00045 0.00115 -3.07213 D74 0.01168 -0.00005 -0.00079 0.00001 -0.00078 0.01090 D75 0.00674 0.00013 0.00451 -0.00324 0.00126 0.00800 D76 3.13123 0.00010 0.00275 -0.00138 0.00136 3.13259 D77 -3.11128 0.00001 0.00078 -0.00085 -0.00007 -3.11135 D78 0.01321 -0.00002 -0.00098 0.00101 0.00003 0.01325 D79 -2.97243 -0.00002 -0.00130 0.00146 0.00015 -2.97227 D80 0.16700 -0.00001 -0.00111 0.00138 0.00027 0.16727 D81 0.18708 0.00001 0.00054 -0.00050 0.00004 0.18712 D82 -2.95668 0.00002 0.00073 -0.00058 0.00016 -2.95652 D83 -3.13684 0.00000 0.00009 -0.00000 0.00009 -3.13675 D84 0.01939 0.00000 0.00005 0.00011 0.00016 0.01955 D85 0.00692 -0.00000 -0.00010 0.00008 -0.00003 0.00689 D86 -3.12004 -0.00000 -0.00014 0.00019 0.00004 -3.11999 D87 3.13720 -0.00000 -0.00012 0.00004 -0.00008 3.13712 D88 -0.00265 -0.00001 -0.00011 -0.00008 -0.00019 -0.00284 D89 -0.00650 0.00000 0.00007 -0.00004 0.00003 -0.00647 D90 3.13683 -0.00000 0.00008 -0.00016 -0.00007 3.13675 D91 -0.00245 0.00000 0.00007 -0.00007 -0.00000 -0.00245 D92 -3.13885 0.00000 0.00001 -0.00000 0.00000 -3.13885 D93 3.12476 -0.00000 0.00011 -0.00018 -0.00007 3.12469 D94 -0.01164 -0.00000 0.00005 -0.00011 -0.00007 -0.01170 D95 -0.00251 0.00000 -0.00000 0.00003 0.00003 -0.00248 D96 -3.14156 -0.00000 -0.00006 0.00006 0.00000 -3.14156 D97 3.13393 0.00000 0.00006 -0.00004 0.00002 3.13395 D98 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D99 0.00292 -0.00000 -0.00003 0.00001 -0.00002 0.00290 D100 -3.14025 -0.00000 -0.00003 0.00001 -0.00002 -3.14026 D101 -3.14122 -0.00000 0.00003 -0.00003 0.00000 -3.14122 D102 -0.00120 0.00000 0.00003 -0.00002 0.00001 -0.00119 D103 0.00163 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14146 0.00000 -0.00002 0.00012 0.00010 3.14156 D105 -3.13838 -0.00000 -0.00001 -0.00000 -0.00001 -3.13839 D106 0.00145 0.00000 -0.00002 0.00011 0.00009 0.00154 Item Value Threshold Converged? Maximum Force 0.000573 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.072621 0.000006 NO RMS Displacement 0.011126 0.000004 NO Predicted change in Energy=-1.146674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190084 5.320577 7.768932 2 9 0 -0.084240 7.408784 1.295907 3 9 0 3.018132 10.136098 4.856648 4 8 0 2.701177 5.900609 5.077625 5 1 0 1.748501 5.740011 5.045122 6 7 0 4.798316 6.213163 1.521226 7 7 0 4.794064 8.216452 2.575404 8 7 0 4.681155 7.207571 3.467540 9 7 0 1.886405 7.702511 8.785012 10 7 0 -0.105098 9.173483 15.971746 11 6 0 4.864936 7.567885 1.427941 12 6 0 4.672778 6.025230 2.820371 13 6 0 4.420665 7.481484 4.854643 14 6 0 2.919438 7.292305 5.179256 15 6 0 2.066586 8.087507 4.132632 16 6 0 1.311529 7.387430 3.188063 17 6 0 0.637776 8.094288 2.200149 18 6 0 0.639525 9.494482 2.173254 19 6 0 1.426465 10.148049 3.092325 20 6 0 2.148787 9.477151 4.036521 21 6 0 2.564889 7.819702 6.508616 22 6 0 2.205389 7.095994 7.634560 23 6 0 1.758504 5.481282 9.400441 24 6 0 1.646052 6.823540 9.771880 25 6 0 1.277162 7.307460 11.109749 26 6 0 1.213823 6.443951 12.212246 27 6 0 0.857852 6.921554 13.464426 28 6 0 0.561276 8.281525 13.630216 29 6 0 0.627268 9.155059 12.535451 30 6 0 0.983706 8.667159 11.287926 31 6 0 0.193786 8.777891 14.920112 32 1 0 4.976166 8.091844 0.488706 33 1 0 4.574217 5.081491 3.335572 34 1 0 1.290564 6.304659 3.157063 35 1 0 -0.019700 10.009120 1.475278 36 1 0 2.576834 8.896541 6.636555 37 1 0 1.587216 4.605498 10.012205 38 1 0 1.455873 5.391464 12.103820 39 1 0 0.811938 6.251835 14.316906 40 1 0 0.397686 10.207008 12.670625 41 1 0 1.038477 9.332320 10.432774 42 1 0 4.724561 8.507480 5.051295 43 1 0 4.994478 6.796557 5.484261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171695 0.000000 3 F 5.688261 5.453607 0.000000 4 O 2.800140 4.933004 4.253076 0.000000 5 H 2.791068 4.494480 4.579636 0.966664 0.000000 6 N 6.828866 5.031862 5.448257 4.140490 4.684344 7 N 6.491498 5.107572 3.470310 4.000552 4.637641 8 N 5.316781 5.240751 3.643012 2.867200 3.639087 9 N 2.607346 7.749607 4.757646 4.201836 4.225779 10 N 9.348738 14.781572 11.585621 11.716175 11.602400 11 C 7.239710 4.953493 4.665022 4.558713 5.112464 12 C 5.581090 5.183380 4.876834 2.999657 3.685412 13 C 4.258884 5.741433 3.002345 2.346386 3.195226 14 C 3.335580 4.910809 2.863735 1.412368 1.949026 15 C 4.570977 3.624049 2.371995 2.465409 2.538612 16 C 5.101775 2.351357 3.640308 2.777086 2.520635 17 C 6.412057 1.344945 4.109996 4.165300 3.856190 18 C 7.151037 2.375650 3.642807 5.059813 4.855256 19 C 6.764485 3.607343 2.376212 4.858709 4.831968 20 C 5.586565 4.095793 1.364764 3.765725 3.891493 21 C 2.823916 5.861662 2.880993 2.397754 2.670846 22 C 1.780561 6.746759 4.197568 2.865775 2.958484 23 C 1.695261 8.531965 6.625710 4.444232 4.363009 24 C 2.562552 8.670556 6.084008 4.899094 4.850441 25 C 3.992768 9.908339 7.080498 6.355593 6.281621 26 C 4.685947 11.035503 8.425693 7.308232 7.221432 27 C 6.064373 12.214654 9.438959 8.647462 8.548332 28 C 6.765714 12.381985 9.297908 9.132072 9.031758 29 C 6.313901 11.396625 8.102018 8.397125 8.308113 30 C 5.003827 10.127411 6.903478 7.012228 6.937270 31 C 8.190092 13.695646 10.540160 10.556529 10.448028 32 H 8.273081 5.169705 5.204977 5.570931 6.058866 33 H 5.039437 5.592651 5.503101 2.685886 3.367622 34 H 4.800718 2.563802 4.533542 2.416950 2.023190 35 H 8.153261 2.607314 4.547330 6.104092 5.839145 36 H 3.770858 6.149574 2.213440 3.379546 3.630768 37 H 2.430445 9.307311 7.695118 5.221906 5.097554 38 H 4.397197 11.101914 8.801915 7.153839 7.073354 39 H 6.755923 13.102980 10.461896 9.436996 9.333011 40 H 7.149580 11.723759 8.241966 9.028000 8.940194 41 H 4.951398 9.404404 5.971455 6.574102 6.514262 42 H 4.895455 6.199568 2.366893 3.300084 4.063970 43 H 3.906772 6.611392 3.930951 2.495457 3.441729 6 7 8 9 10 6 N 0.000000 7 N 2.263730 0.000000 8 N 2.188769 1.351479 0.000000 9 N 7.966177 6.875889 6.027529 0.000000 10 N 15.544275 14.296143 13.532487 7.601249 0.000000 11 C 1.359564 1.319974 2.079319 7.938279 15.453202 12 C 1.318656 2.208205 1.347897 6.793681 14.342185 13 C 3.586492 2.423744 1.437685 4.681787 12.121690 14 C 4.251577 3.338909 2.457803 3.773183 11.365056 15 C 4.218407 3.143362 2.837712 4.671758 12.085536 16 C 4.039175 3.631897 3.385977 5.635211 12.985352 17 C 4.616239 4.174982 4.329142 6.713642 13.833778 18 C 5.337391 4.365236 4.820780 6.962846 13.822297 19 C 5.414892 3.916503 4.402296 6.212800 13.006728 20 C 4.899013 3.274404 3.447843 5.076057 12.149972 21 C 5.695895 4.538369 3.755187 2.378246 9.925340 22 C 6.698919 5.792385 4.848291 1.339087 8.897358 23 C 8.476917 7.954678 6.835296 2.308456 7.764497 24 C 8.853396 7.977434 7.007427 1.343231 6.857631 25 C 10.273061 9.275232 8.366631 2.435497 5.388107 26 C 11.278287 10.432095 9.437976 3.712448 4.829466 27 C 12.596392 11.650808 10.706875 4.854351 3.505013 28 C 12.994548 11.837636 11.018474 5.056404 2.592760 29 C 12.139421 10.837237 10.121943 4.214393 3.513520 30 C 10.768555 9.519979 8.772683 2.830192 4.835290 31 C 14.398252 13.185962 12.400153 6.454521 1.162652 32 H 2.151086 2.098332 3.121286 8.861541 16.331373 33 H 2.150059 3.233290 2.132854 6.617437 14.082375 34 H 3.871519 4.033335 3.522464 5.829479 13.205837 35 H 6.133896 5.253215 5.823730 7.898475 14.520785 36 H 6.188868 4.676706 4.162144 2.553090 9.716751 37 H 9.219137 8.867293 7.692587 3.344699 7.697177 38 H 11.128270 10.484025 9.396064 4.067036 5.630377 39 H 13.402318 12.553084 11.558244 5.819002 3.480730 40 H 12.634296 11.189457 10.584966 4.856621 3.495479 41 H 10.162736 8.779969 8.142367 2.467869 5.658022 42 H 4.210786 2.493906 2.049373 4.758545 11.959324 43 H 4.010545 3.243103 2.081890 4.623401 11.901378 11 12 13 14 15 11 C 0.000000 12 C 2.087000 0.000000 13 C 3.456462 2.514458 0.000000 14 C 4.234769 3.200627 1.547528 0.000000 15 C 3.926337 3.573129 2.535793 1.566883 0.000000 16 C 3.969546 3.645378 3.528889 2.561107 1.397294 17 C 4.329236 4.576780 4.661772 3.837217 2.403339 18 C 4.703335 5.359253 5.053615 4.368482 2.802722 19 C 4.609826 5.254535 4.379676 3.839209 2.395376 20 C 4.222257 4.445819 3.132641 2.583273 1.395387 21 C 5.582732 4.611559 2.508769 1.473449 2.442402 22 C 6.768899 5.514613 3.575470 2.564551 3.642233 23 C 8.807076 7.217077 5.634908 4.737718 5.885332 24 C 8.974218 7.623769 5.684240 4.788889 5.794444 25 C 10.328473 9.049205 7.002731 6.153703 7.064830 26 C 11.440939 10.017336 8.092875 7.286411 8.289067 27 C 12.702418 11.342529 9.334641 8.545855 9.481711 28 C 12.958638 11.783381 9.620064 8.829395 9.618093 29 C 11.993904 10.979288 8.728432 7.927011 8.591779 30 C 10.653246 9.606692 7.389563 6.553864 7.259948 31 C 14.329076 13.192507 10.993672 10.223523 10.970584 32 H 1.081234 3.130431 4.443257 5.183691 4.663033 33 H 3.147337 1.079718 2.844490 3.320415 3.994953 34 H 4.166742 3.410397 3.750230 2.778118 2.175429 35 H 5.460910 6.300793 6.125838 5.453354 3.886737 36 H 5.842123 5.215426 2.928704 2.194236 2.680395 37 H 9.654470 7.953541 6.549823 5.687807 6.850078 38 H 11.416344 9.845434 8.106093 7.328356 8.436910 39 H 13.575132 12.129623 10.201439 9.435083 10.424167 40 H 12.382214 11.523505 9.203391 8.424686 8.954040 41 H 9.941933 9.060555 6.780880 5.941307 6.503718 42 H 3.745830 3.337854 1.087976 2.179792 2.843439 43 H 4.131036 2.791907 1.093072 2.155130 3.473615 16 17 18 19 20 16 C 0.000000 17 C 1.389088 0.000000 18 C 2.433330 1.400454 0.000000 19 C 2.764668 2.374014 1.375179 0.000000 20 C 2.405787 2.750950 2.397903 1.365049 0.000000 21 C 3.575450 4.727796 5.030635 4.288153 3.005251 22 C 4.544806 5.743416 6.166891 5.527537 4.314974 23 C 6.513588 7.741320 8.342069 7.853743 6.700069 24 C 6.616383 7.743548 8.117029 7.464385 6.339459 25 C 7.922165 8.967101 9.222288 8.507075 7.449688 26 C 9.073895 10.163539 10.507946 9.845736 8.770230 27 C 10.296917 11.327298 11.582668 10.877227 9.853069 28 C 10.507181 11.431857 11.521258 10.736835 9.797383 29 C 9.537630 10.389601 10.367762 9.528766 8.640056 30 C 8.206884 9.112384 9.158612 8.340081 7.388936 31 C 11.866916 12.746054 12.774763 11.970521 11.079871 32 H 4.605680 4.663761 4.859172 4.858723 4.743431 33 H 3.998030 5.085440 6.025552 5.969717 5.069109 34 H 1.083418 2.131804 3.400986 3.846337 3.402160 35 H 3.402802 2.150417 1.089312 2.173830 3.397837 36 H 3.971210 4.907674 4.902220 3.930800 2.698242 37 H 7.374556 8.608213 9.287058 8.867382 7.730276 38 H 9.137583 10.298409 10.775775 10.189848 9.069414 39 H 11.197782 12.257274 12.570313 11.897451 10.857078 40 H 9.934994 10.684198 10.524304 9.633571 8.840067 41 H 7.506197 8.334830 8.270739 7.395819 6.493521 42 H 4.046595 5.000158 5.093605 4.172106 2.933367 43 H 4.380156 5.608062 6.099770 5.448355 4.168872 21 22 23 24 25 21 C 0.000000 22 C 1.385909 0.000000 23 C 3.805406 2.434201 0.000000 24 C 3.533481 2.226034 1.397236 0.000000 25 C 4.805315 3.603230 2.547224 1.469746 0.000000 26 C 6.020752 4.729014 3.021532 2.507248 1.401841 27 C 7.218305 5.986119 4.404717 3.777004 2.422653 28 C 7.412485 6.329019 5.212074 4.264882 2.795362 29 C 6.469953 5.545173 4.960304 3.756491 2.422521 30 C 5.104912 4.160307 3.783216 2.477101 1.402371 31 C 8.791673 7.743035 6.616853 5.694985 4.225486 32 H 6.490581 7.728658 9.827889 9.943620 11.274061 33 H 4.647946 5.305739 6.698560 7.282509 8.732888 34 H 3.892579 4.638006 6.314799 6.644653 8.015673 35 H 6.066972 7.167572 9.299007 9.041917 10.089790 36 H 1.084478 2.091878 4.469085 3.872202 4.921767 37 H 4.854080 3.498272 1.081940 2.231799 2.932803 38 H 6.199399 4.841640 2.721748 2.743164 2.165907 39 H 8.154780 6.878085 5.065705 4.656163 3.408318 40 H 6.954592 6.189358 5.905795 4.626986 3.408400 41 H 4.474031 3.767338 4.051499 2.664565 2.148331 42 H 2.694626 3.874503 6.072103 5.881904 7.073152 43 H 2.828256 3.534468 5.247661 5.440254 6.762069 26 27 28 29 30 26 C 0.000000 27 C 1.386641 0.000000 28 C 2.411044 1.401772 0.000000 29 C 2.792600 2.429961 1.402116 0.000000 30 C 2.418672 2.792871 2.411117 1.386150 0.000000 31 C 3.717565 2.450713 1.430125 2.452910 3.718738 32 H 12.422245 13.663799 13.864579 12.851747 11.527961 33 H 9.588737 10.944902 11.503200 10.807873 9.433383 34 H 9.056579 10.334869 10.683015 9.824403 8.472691 35 H 11.380443 12.411399 12.290836 11.111950 9.954685 36 H 6.241901 7.312680 7.304247 6.218087 4.921984 37 H 2.891282 4.220653 5.258871 5.290253 4.299858 38 H 1.085391 2.133085 3.388604 3.877826 3.408636 39 H 2.151282 1.085060 2.157317 3.411216 3.877888 40 H 3.877730 3.411170 2.157560 1.085162 2.150909 41 H 3.397049 3.877542 3.399343 2.149829 1.084769 42 H 8.237879 9.394007 9.538443 8.556854 7.274274 43 H 7.725508 8.989457 9.392284 8.622896 7.298491 31 32 33 34 35 31 C 0.000000 32 H 15.218650 0.000000 33 H 12.924902 4.162744 0.000000 34 H 12.070175 4.888540 3.508615 0.000000 35 H 13.502780 5.441319 6.989012 4.274134 0.000000 36 H 8.620343 6.648337 5.425922 4.525396 5.883758 37 H 6.590756 10.692831 7.329814 7.068814 10.230369 38 H 4.581730 12.433639 9.311408 8.994760 11.681865 39 H 2.669631 14.558350 11.666796 11.170227 13.405828 40 H 2.672853 13.184671 11.439298 10.321503 11.204873 41 H 4.599684 10.767017 8.996737 7.884557 9.045139 42 H 10.862531 4.588385 3.834542 4.498096 6.127874 43 H 10.770683 5.160782 2.781175 4.401908 7.178753 36 37 38 39 40 36 H 0.000000 37 H 5.548640 0.000000 38 H 6.590379 2.238268 0.000000 39 H 8.312467 4.673535 2.460211 0.000000 40 H 6.547977 6.313406 4.962912 4.304096 0.000000 41 H 4.119189 4.777117 4.300809 4.962579 2.486698 42 H 2.697619 7.048336 8.374484 10.307672 8.925493 43 H 3.403339 6.075563 7.636398 9.788053 9.187247 41 42 43 41 H 0.000000 42 H 6.574792 0.000000 43 H 6.824062 1.785378 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3409128 0.0578602 0.0550238 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4771207212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4321765771 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.008825 -0.005596 0.003505 Rot= 1.000000 0.000103 -0.000010 -0.000311 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2063 674. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1938 9. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680454 A.U. after 10 cycles NFock= 10 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 0.000132046 -0.000075069 -0.000091408 2 9 0.000071944 0.000059987 0.000096743 3 9 -0.000002263 0.000001623 -0.000029480 4 8 -0.000066181 -0.000310052 0.000175231 5 1 0.000040648 0.000014607 -0.000035896 6 7 -0.000007569 -0.000106941 0.000086735 7 7 0.000050103 0.000164510 0.000048936 8 7 -0.000024381 -0.000043497 -0.000077964 9 7 0.000013264 0.000018510 -0.000024870 10 7 -0.000003704 0.000222844 -0.000081079 11 6 -0.000037892 -0.000095117 0.000201720 12 6 0.000033067 -0.000022281 -0.000191121 13 6 0.000025318 0.000097383 -0.000066632 14 6 0.000038223 0.000233950 -0.000078978 15 6 -0.000044723 -0.000044876 0.000038351 16 6 -0.000034207 0.000033102 0.000046374 17 6 -0.000068688 -0.000171046 -0.000121086 18 6 0.000037915 0.000202025 0.000008299 19 6 -0.000028365 -0.000198489 0.000026423 20 6 0.000002273 0.000183900 -0.000068370 21 6 -0.000000473 -0.000055928 0.000080437 22 6 -0.000084892 0.000058385 0.000009914 23 6 -0.000126010 0.000010884 0.000022880 24 6 0.000116541 -0.000022993 -0.000075064 25 6 0.000020940 -0.000026978 0.000000953 26 6 -0.000026633 0.000011629 0.000074862 27 6 0.000024910 -0.000087679 -0.000003403 28 6 -0.000029956 0.000322908 -0.000053756 29 6 0.000036963 -0.000054932 -0.000106937 30 6 -0.000043798 0.000120095 0.000044640 31 6 0.000023159 -0.000501491 0.000136953 32 1 -0.000012372 -0.000007697 0.000043333 33 1 -0.000009884 0.000004911 -0.000024002 34 1 0.000011141 0.000003774 -0.000032408 35 1 -0.000000575 0.000005811 0.000008550 36 1 -0.000013313 -0.000014683 0.000037298 37 1 -0.000010399 0.000024973 -0.000016445 38 1 -0.000003879 0.000012604 0.000013675 39 1 0.000003132 -0.000002126 -0.000006891 40 1 0.000002174 0.000002690 -0.000010834 41 1 0.000000371 -0.000010395 0.000014114 42 1 0.000002666 0.000015984 0.000021537 43 1 -0.000006641 0.000025181 -0.000041331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501491 RMS 0.000094198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520370 RMS 0.000065162 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= -7.81D-06 DEPred=-1.15D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 4.2426D-01 1.2051D-01 Trust test= 6.81D-01 RLast= 4.02D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00338 0.00919 0.01037 0.01165 0.01196 Eigenvalues --- 0.01336 0.01512 0.01574 0.01681 0.01692 Eigenvalues --- 0.01784 0.01795 0.01830 0.02024 0.02063 Eigenvalues --- 0.02064 0.02091 0.02122 0.02125 0.02132 Eigenvalues --- 0.02149 0.02167 0.02167 0.02179 0.02197 Eigenvalues --- 0.02200 0.02215 0.02233 0.02254 0.02257 Eigenvalues --- 0.02340 0.02450 0.02485 0.02511 0.02566 Eigenvalues --- 0.02999 0.03502 0.05362 0.05508 0.06116 Eigenvalues --- 0.07206 0.07760 0.09229 0.12588 0.14045 Eigenvalues --- 0.15657 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16012 0.16080 Eigenvalues --- 0.16407 0.16989 0.20230 0.21963 0.22070 Eigenvalues --- 0.22549 0.22985 0.23412 0.23578 0.23677 Eigenvalues --- 0.23716 0.23981 0.24565 0.24887 0.24947 Eigenvalues --- 0.24953 0.24992 0.24997 0.25291 0.25563 Eigenvalues --- 0.26573 0.27176 0.27834 0.29690 0.32802 Eigenvalues --- 0.34365 0.34459 0.34879 0.35017 0.35227 Eigenvalues --- 0.35283 0.35308 0.35375 0.35523 0.35571 Eigenvalues --- 0.35735 0.35757 0.35778 0.35937 0.36115 Eigenvalues --- 0.40138 0.40990 0.41554 0.42286 0.42403 Eigenvalues --- 0.42641 0.43832 0.44457 0.45323 0.45390 Eigenvalues --- 0.45755 0.46521 0.46611 0.46661 0.47791 Eigenvalues --- 0.48184 0.48594 0.51136 0.51548 0.52086 Eigenvalues --- 0.53062 0.53893 0.54189 0.55670 0.56591 Eigenvalues --- 0.59840 0.64700 1.26147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.74443909D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75661 0.14184 0.10155 Iteration 1 RMS(Cart)= 0.00233625 RMS(Int)= 0.00001138 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36477 0.00003 -0.00002 0.00013 0.00011 3.36489 R2 3.20358 0.00003 -0.00001 0.00008 0.00007 3.20364 R3 2.54158 -0.00013 0.00003 -0.00025 -0.00022 2.54136 R4 2.57903 -0.00002 -0.00024 0.00060 0.00035 2.57938 R5 1.82673 -0.00004 -0.00022 0.00050 0.00028 1.82701 R6 2.66899 0.00029 0.00008 0.00024 0.00032 2.66931 R7 2.56920 0.00002 0.00008 -0.00017 -0.00009 2.56911 R8 2.49190 -0.00022 -0.00009 0.00007 -0.00002 2.49188 R9 2.55393 -0.00009 -0.00011 0.00026 0.00016 2.55408 R10 2.49439 -0.00004 -0.00003 0.00004 0.00000 2.49439 R11 2.54716 0.00008 0.00003 -0.00001 0.00002 2.54718 R12 2.71683 -0.00007 0.00003 -0.00016 -0.00014 2.71669 R13 2.53051 -0.00008 -0.00004 -0.00001 -0.00005 2.53045 R14 2.53834 -0.00005 0.00015 -0.00045 -0.00030 2.53803 R15 2.19709 0.00000 0.00002 -0.00005 -0.00003 2.19706 R16 2.04324 -0.00004 -0.00007 0.00013 0.00006 2.04329 R17 2.04037 -0.00001 -0.00006 0.00012 0.00006 2.04043 R18 2.92440 0.00002 0.00009 -0.00022 -0.00013 2.92427 R19 2.05598 0.00002 -0.00005 0.00015 0.00010 2.05608 R20 2.06561 -0.00004 -0.00006 0.00008 0.00002 2.06562 R21 2.96098 0.00008 0.00039 -0.00077 -0.00038 2.96060 R22 2.78442 -0.00005 -0.00030 0.00064 0.00034 2.78476 R23 2.64050 0.00002 -0.00002 0.00009 0.00007 2.64057 R24 2.63690 0.00010 0.00004 0.00008 0.00012 2.63702 R25 2.62500 0.00003 -0.00001 0.00006 0.00006 2.62505 R26 2.04736 -0.00000 -0.00006 0.00015 0.00009 2.04745 R27 2.64647 0.00010 0.00011 -0.00011 -0.00000 2.64647 R28 2.59871 -0.00010 -0.00004 -0.00006 -0.00010 2.59861 R29 2.05850 -0.00000 -0.00004 0.00009 0.00005 2.05855 R30 2.57957 -0.00010 -0.00003 -0.00008 -0.00011 2.57946 R31 2.61899 -0.00015 0.00004 -0.00035 -0.00031 2.61868 R32 2.04937 -0.00001 0.00003 -0.00009 -0.00006 2.04931 R33 2.64039 -0.00001 -0.00004 0.00010 0.00005 2.64045 R34 2.04457 -0.00003 -0.00003 0.00003 -0.00000 2.04457 R35 2.77742 0.00002 0.00003 -0.00004 -0.00001 2.77740 R36 2.64910 0.00003 0.00004 -0.00007 -0.00002 2.64907 R37 2.65010 0.00006 0.00001 0.00009 0.00010 2.65020 R38 2.62037 -0.00008 0.00000 -0.00014 -0.00014 2.62024 R39 2.05109 -0.00001 -0.00006 0.00013 0.00007 2.05116 R40 2.64897 0.00003 0.00002 0.00003 0.00005 2.64901 R41 2.05047 -0.00000 -0.00004 0.00010 0.00006 2.05052 R42 2.64961 0.00004 0.00002 0.00001 0.00003 2.64965 R43 2.70255 -0.00005 -0.00004 -0.00000 -0.00004 2.70251 R44 2.61944 -0.00008 -0.00001 -0.00011 -0.00012 2.61933 R45 2.05066 0.00000 -0.00004 0.00011 0.00007 2.05073 R46 2.04992 -0.00002 -0.00003 0.00005 0.00001 2.04993 A1 1.55109 -0.00008 -0.00004 -0.00014 -0.00018 1.55091 A2 1.89486 -0.00001 0.00020 -0.00049 -0.00030 1.89457 A3 1.78675 -0.00009 -0.00039 0.00094 0.00055 1.78730 A4 1.78395 -0.00018 -0.00044 0.00089 0.00045 1.78440 A5 1.91600 0.00009 0.00022 -0.00042 -0.00020 1.91580 A6 2.10575 -0.00009 -0.00011 0.00008 -0.00003 2.10572 A7 2.25137 -0.00000 -0.00018 0.00056 0.00038 2.25175 A8 1.95783 -0.00007 -0.00007 -0.00009 -0.00016 1.95767 A9 2.01232 0.00017 0.00051 -0.00111 -0.00060 2.01172 A10 2.15018 -0.00007 -0.00024 0.00057 0.00033 2.15051 A11 2.12065 -0.00010 -0.00027 0.00053 0.00027 2.12092 A12 1.92562 0.00000 0.00009 -0.00030 -0.00021 1.92541 A13 2.21851 -0.00002 -0.00003 0.00006 0.00003 2.21854 A14 2.13906 0.00002 -0.00006 0.00024 0.00018 2.13924 A15 1.93356 -0.00002 0.00010 -0.00040 -0.00029 1.93327 A16 1.87911 0.00004 0.00009 0.00007 0.00017 1.87927 A17 1.91904 -0.00004 -0.00012 0.00007 -0.00005 1.91899 A18 1.92659 0.00001 0.00018 -0.00037 -0.00018 1.92640 A19 1.88791 0.00001 -0.00013 0.00033 0.00020 1.88811 A20 1.91789 -0.00001 -0.00013 0.00029 0.00016 1.91805 A21 1.82893 0.00001 -0.00013 0.00036 0.00023 1.82916 A22 1.94755 0.00007 0.00026 -0.00015 0.00011 1.94765 A23 1.96106 -0.00013 -0.00003 -0.00090 -0.00094 1.96012 A24 1.90272 -0.00003 0.00014 -0.00013 0.00001 1.90272 A25 1.95942 0.00005 -0.00013 0.00046 0.00032 1.95975 A26 1.86504 0.00003 -0.00009 0.00037 0.00028 1.86533 A27 2.08449 0.00003 -0.00002 0.00015 0.00012 2.08461 A28 2.11690 0.00002 -0.00005 0.00019 0.00014 2.11704 A29 2.07628 -0.00005 0.00010 -0.00042 -0.00032 2.07597 A30 2.08049 0.00003 0.00005 -0.00003 0.00002 2.08052 A31 2.13001 0.00000 -0.00011 0.00031 0.00020 2.13021 A32 2.07011 -0.00003 0.00007 -0.00036 -0.00029 2.06983 A33 2.07051 -0.00000 -0.00003 0.00006 0.00003 2.07054 A34 2.09134 0.00002 0.00006 -0.00011 -0.00005 2.09129 A35 2.11978 -0.00002 -0.00005 0.00012 0.00007 2.11985 A36 2.05223 -0.00005 -0.00016 0.00021 0.00005 2.05228 A37 2.07591 0.00003 0.00005 0.00002 0.00007 2.07597 A38 2.15317 0.00002 0.00009 -0.00019 -0.00009 2.15308 A39 2.13117 0.00011 0.00032 -0.00053 -0.00021 2.13096 A40 2.06801 0.00003 0.00016 -0.00029 -0.00013 2.06788 A41 2.11230 -0.00001 0.00012 -0.00035 -0.00023 2.11207 A42 2.10126 -0.00002 -0.00028 0.00065 0.00037 2.10163 A43 2.22495 -0.00026 -0.00010 -0.00061 -0.00070 2.22424 A44 2.04789 0.00017 0.00001 0.00060 0.00061 2.04850 A45 2.01034 0.00009 0.00008 0.00000 0.00009 2.01043 A46 1.96572 0.00010 0.00008 0.00011 0.00019 1.96592 A47 2.19472 -0.00014 -0.00016 -0.00004 -0.00020 2.19452 A48 2.12146 0.00004 0.00009 -0.00013 -0.00004 2.12142 A49 1.94701 0.00002 0.00005 -0.00006 -0.00001 1.94700 A50 2.10336 -0.00000 -0.00013 0.00032 0.00020 2.10355 A51 2.23261 -0.00001 0.00009 -0.00024 -0.00016 2.23246 A52 2.00304 0.00004 -0.00003 0.00018 0.00016 2.00320 A53 2.09235 -0.00001 0.00000 -0.00006 -0.00006 2.09229 A54 2.18767 -0.00002 0.00002 -0.00012 -0.00010 2.18756 A55 2.12283 -0.00001 -0.00004 0.00006 0.00001 2.12285 A56 2.07992 0.00001 0.00002 -0.00003 -0.00001 2.07991 A57 2.08043 0.00000 0.00002 -0.00003 -0.00001 2.08043 A58 2.10556 0.00002 -0.00001 0.00004 0.00004 2.10559 A59 2.10443 0.00000 0.00004 -0.00006 -0.00002 2.10441 A60 2.07310 -0.00002 -0.00003 0.00001 -0.00002 2.07309 A61 2.08895 -0.00002 -0.00005 0.00008 0.00003 2.08898 A62 2.10336 0.00000 -0.00002 0.00003 0.00001 2.10337 A63 2.09086 0.00001 0.00007 -0.00011 -0.00004 2.09082 A64 2.09686 0.00001 0.00008 -0.00018 -0.00009 2.09676 A65 2.09182 -0.00012 -0.00006 -0.00010 -0.00016 2.09166 A66 2.09450 0.00011 -0.00002 0.00027 0.00025 2.09476 A67 2.08923 0.00001 -0.00006 0.00016 0.00010 2.08934 A68 2.09062 0.00001 0.00008 -0.00015 -0.00007 2.09055 A69 2.10333 -0.00002 -0.00002 -0.00001 -0.00003 2.10330 A70 2.10532 -0.00002 0.00001 -0.00008 -0.00007 2.10525 A71 2.07579 0.00001 0.00004 -0.00007 -0.00002 2.07576 A72 2.10208 0.00001 -0.00005 0.00014 0.00009 2.10217 A73 3.13435 0.00052 0.00187 0.01139 0.01325 3.14760 A74 3.14053 0.00004 0.00019 0.00048 0.00067 3.14120 D1 -0.00710 0.00005 0.00053 0.00168 0.00222 -0.00489 D2 3.08043 0.00004 0.00065 0.00062 0.00127 3.08170 D3 -0.00043 -0.00006 -0.00069 -0.00151 -0.00220 -0.00264 D4 3.12079 -0.00002 -0.00019 -0.00061 -0.00080 3.11999 D5 -2.89144 0.00002 -0.00129 0.00383 0.00254 -2.88890 D6 -0.83485 0.00003 -0.00107 0.00380 0.00274 -0.83212 D7 1.25955 0.00002 -0.00103 0.00355 0.00252 1.26207 D8 0.00419 0.00001 0.00004 0.00036 0.00040 0.00459 D9 3.13741 0.00000 0.00012 -0.00030 -0.00018 3.13723 D10 -0.01269 0.00000 -0.00006 0.00001 -0.00005 -0.01274 D11 3.12837 -0.00001 0.00016 -0.00065 -0.00049 3.12787 D12 -0.01347 0.00001 -0.00004 0.00053 0.00050 -0.01297 D13 -3.01620 0.00001 0.00045 -0.00106 -0.00061 -3.01681 D14 0.00574 -0.00001 -0.00000 -0.00056 -0.00057 0.00518 D15 -3.12763 -0.00001 -0.00008 0.00009 0.00001 -3.12763 D16 0.01736 -0.00001 0.00007 -0.00037 -0.00030 0.01706 D17 -3.12372 0.00000 -0.00014 0.00026 0.00012 -3.12360 D18 3.00514 -0.00001 -0.00045 0.00134 0.00088 3.00602 D19 -0.13594 0.00000 -0.00066 0.00196 0.00130 -0.13464 D20 1.73297 0.00004 -0.00029 0.00158 0.00129 1.73425 D21 -0.37522 0.00001 -0.00063 0.00222 0.00158 -0.37364 D22 -2.46433 0.00001 -0.00046 0.00178 0.00132 -2.46300 D23 -1.24025 0.00002 0.00026 -0.00026 0.00001 -1.24024 D24 2.93475 -0.00000 -0.00008 0.00038 0.00030 2.93505 D25 0.84565 -0.00000 0.00009 -0.00005 0.00004 0.84568 D26 0.01291 -0.00003 -0.00022 -0.00137 -0.00159 0.01132 D27 -3.07720 -0.00001 -0.00032 -0.00036 -0.00068 -3.07788 D28 -0.01356 -0.00002 -0.00033 0.00020 -0.00013 -0.01369 D29 -3.13916 0.00001 0.00008 0.00029 0.00038 -3.13878 D30 1.20925 0.00002 -0.00039 0.00058 0.00019 1.20943 D31 -0.87763 -0.00006 -0.00069 0.00062 -0.00007 -0.87770 D32 -2.94067 -0.00011 -0.00059 -0.00003 -0.00062 -2.94130 D33 -2.99414 0.00007 -0.00009 0.00018 0.00009 -2.99405 D34 1.20217 -0.00001 -0.00039 0.00022 -0.00017 1.20200 D35 -0.86087 -0.00006 -0.00029 -0.00043 -0.00072 -0.86160 D36 -0.89524 0.00007 -0.00022 0.00051 0.00030 -0.89495 D37 -2.98212 -0.00001 -0.00052 0.00056 0.00004 -2.98208 D38 1.23802 -0.00005 -0.00042 -0.00010 -0.00051 1.23751 D39 -0.08936 -0.00004 0.00019 -0.00063 -0.00044 -0.08980 D40 -3.11708 -0.00003 -0.00009 0.00024 0.00015 -3.11693 D41 1.92233 -0.00000 0.00027 -0.00036 -0.00009 1.92224 D42 -1.10540 0.00001 -0.00001 0.00051 0.00050 -1.10490 D43 -2.23941 0.00006 0.00013 0.00033 0.00046 -2.23894 D44 1.01606 0.00007 -0.00015 0.00120 0.00106 1.01711 D45 0.13048 -0.00004 0.00005 -0.00120 -0.00115 0.12933 D46 -3.00529 -0.00003 0.00017 -0.00118 -0.00100 -3.00629 D47 -1.92587 0.00000 0.00033 -0.00136 -0.00103 -1.92690 D48 1.22153 0.00001 0.00045 -0.00133 -0.00088 1.22066 D49 2.27212 -0.00001 0.00029 -0.00170 -0.00140 2.27071 D50 -0.86366 0.00000 0.00041 -0.00167 -0.00126 -0.86492 D51 -3.05754 0.00001 -0.00008 0.00036 0.00027 -3.05727 D52 0.00604 -0.00001 0.00013 -0.00082 -0.00069 0.00535 D53 -0.02716 0.00000 0.00018 -0.00045 -0.00027 -0.02743 D54 3.03643 -0.00002 0.00040 -0.00163 -0.00124 3.03519 D55 0.02752 0.00001 0.00015 -0.00073 -0.00058 0.02694 D56 3.10856 0.00000 0.00025 -0.00051 -0.00026 3.10830 D57 -3.00073 0.00001 -0.00012 0.00010 -0.00002 -3.00075 D58 0.08031 0.00001 -0.00002 0.00032 0.00030 0.08061 D59 3.14021 -0.00000 0.00016 -0.00077 -0.00062 3.13959 D60 -0.06127 -0.00001 -0.00026 0.00048 0.00022 -0.06105 D61 0.07393 0.00001 -0.00004 0.00034 0.00029 0.07423 D62 -3.12754 0.00001 -0.00046 0.00159 0.00113 -3.12642 D63 -3.10689 -0.00000 -0.00027 0.00098 0.00070 -3.10619 D64 0.09827 0.00000 0.00000 0.00027 0.00028 0.09855 D65 0.09529 0.00000 0.00015 -0.00029 -0.00014 0.09515 D66 -2.98274 0.00001 0.00043 -0.00100 -0.00057 -2.98330 D67 -0.04145 0.00001 0.00002 0.00013 0.00015 -0.04130 D68 3.03353 0.00000 -0.00028 0.00088 0.00060 3.03413 D69 3.03374 -0.00002 0.00002 0.00007 0.00009 3.03382 D70 -0.04575 -0.00001 -0.00008 -0.00017 -0.00025 -0.04599 D71 0.07517 0.00001 0.00000 0.00048 0.00048 0.07565 D72 -3.12498 -0.00000 0.00013 -0.00067 -0.00054 -3.12552 D73 -3.07213 -0.00000 -0.00012 0.00046 0.00034 -3.07179 D74 0.01090 -0.00001 0.00001 -0.00069 -0.00068 0.01022 D75 0.00800 0.00006 0.00074 0.00112 0.00186 0.00986 D76 3.13259 0.00004 0.00031 0.00101 0.00132 3.13391 D77 -3.11135 0.00002 0.00020 0.00012 0.00032 -3.11103 D78 0.01325 -0.00001 -0.00024 0.00002 -0.00022 0.01303 D79 -2.97227 -0.00001 -0.00034 0.00025 -0.00010 -2.97237 D80 0.16727 -0.00001 -0.00032 0.00039 0.00007 0.16734 D81 0.18712 0.00001 0.00012 0.00035 0.00047 0.18759 D82 -2.95652 0.00002 0.00013 0.00050 0.00063 -2.95589 D83 -3.13675 0.00000 -0.00000 0.00011 0.00010 -3.13664 D84 0.01955 0.00000 -0.00003 0.00019 0.00017 0.01972 D85 0.00689 -0.00000 -0.00002 -0.00004 -0.00006 0.00683 D86 -3.11999 -0.00000 -0.00004 0.00005 0.00000 -3.11999 D87 3.13712 -0.00000 -0.00001 -0.00010 -0.00011 3.13701 D88 -0.00284 -0.00000 0.00002 -0.00019 -0.00017 -0.00301 D89 -0.00647 0.00000 0.00001 0.00004 0.00005 -0.00642 D90 3.13675 0.00000 0.00004 -0.00005 -0.00001 3.13674 D91 -0.00245 0.00000 0.00002 0.00003 0.00005 -0.00240 D92 -3.13885 -0.00000 0.00000 -0.00001 -0.00001 -3.13886 D93 3.12469 0.00000 0.00004 -0.00005 -0.00001 3.12468 D94 -0.01170 -0.00000 0.00003 -0.00009 -0.00007 -0.01177 D95 -0.00248 -0.00000 -0.00001 -0.00003 -0.00004 -0.00252 D96 -3.14156 -0.00000 -0.00001 -0.00010 -0.00012 3.14151 D97 3.13395 0.00000 0.00001 0.00001 0.00002 3.13397 D98 -0.00513 -0.00000 0.00000 -0.00006 -0.00006 -0.00519 D99 0.00290 0.00000 -0.00000 0.00003 0.00003 0.00293 D100 -3.14026 -0.00000 -0.00000 -0.00002 -0.00002 -3.14028 D101 -3.14122 0.00000 0.00001 0.00011 0.00011 -3.14111 D102 -0.00119 0.00000 0.00001 0.00006 0.00006 -0.00113 D103 0.00162 -0.00000 0.00000 -0.00004 -0.00004 0.00159 D104 3.14156 -0.00000 -0.00003 0.00005 0.00003 3.14158 D105 -3.13839 0.00000 0.00000 0.00001 0.00001 -3.13838 D106 0.00154 0.00000 -0.00003 0.00010 0.00007 0.00162 Item Value Threshold Converged? Maximum Force 0.000520 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.018593 0.000006 NO RMS Displacement 0.002337 0.000004 NO Predicted change in Energy=-4.372137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190810 5.321786 7.767879 2 9 0 -0.084444 7.406429 1.297509 3 9 0 3.018381 10.137443 4.854688 4 8 0 2.702130 5.901882 5.080087 5 1 0 1.749319 5.741532 5.045969 6 7 0 4.797730 6.212714 1.521801 7 7 0 4.794033 8.216254 2.574489 8 7 0 4.680630 7.208058 3.467462 9 7 0 1.887855 7.703259 8.785757 10 7 0 -0.106085 9.183321 15.967311 11 6 0 4.864448 7.567293 1.427219 12 6 0 4.672151 6.025316 2.821006 13 6 0 4.421205 7.483245 4.854436 14 6 0 2.920280 7.293893 5.180003 15 6 0 2.066724 8.087832 4.133295 16 6 0 1.311385 7.386846 3.189571 17 6 0 0.637175 8.092771 2.201259 18 6 0 0.638898 9.492934 2.172910 19 6 0 1.426081 10.147503 3.090979 20 6 0 2.148754 9.477427 4.035407 21 6 0 2.565937 7.821583 6.509503 22 6 0 2.206085 7.097362 7.634802 23 6 0 1.756595 5.481566 9.398815 24 6 0 1.646194 6.823668 9.771534 25 6 0 1.277382 7.306735 11.109726 26 6 0 1.212551 6.442256 12.211358 27 6 0 0.856583 6.919002 13.463786 28 6 0 0.561412 8.279150 13.630824 29 6 0 0.628897 9.153632 12.536884 30 6 0 0.985324 8.666635 11.289072 31 6 0 0.193801 8.774373 14.921103 32 1 0 4.975886 8.090661 0.487644 33 1 0 4.573125 5.081802 3.336596 34 1 0 1.291082 6.304008 3.158782 35 1 0 -0.020264 10.006910 1.474343 36 1 0 2.578205 8.898316 6.638024 37 1 0 1.583647 4.605565 10.009799 38 1 0 1.453507 5.389574 12.102024 39 1 0 0.809514 6.248482 14.315611 40 1 0 0.400383 10.205730 12.672998 41 1 0 1.041262 9.332543 10.434567 42 1 0 4.724680 8.509639 5.049950 43 1 0 4.995753 6.799073 5.484220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168556 0.000000 3 F 5.688771 5.453392 0.000000 4 O 2.796816 4.933209 4.253328 0.000000 5 H 2.789247 4.492829 4.579426 0.966812 0.000000 6 N 6.826659 5.030993 5.447726 4.141203 4.683438 7 N 6.490456 5.107448 3.470333 4.001300 4.637106 8 N 5.315149 5.239655 3.642631 2.867250 3.637990 9 N 2.607541 7.749318 4.759900 4.199999 4.225350 10 N 9.349753 14.777039 11.582876 11.712623 11.600179 11 C 7.238412 4.953205 4.664888 4.559898 5.112024 12 C 5.578849 5.182057 4.876515 2.999944 3.684282 13 C 4.258487 5.740950 3.002113 2.346668 3.195188 14 C 3.334432 4.910681 2.863779 1.412540 1.949087 15 C 4.569093 3.624019 2.372122 2.465469 2.537488 16 C 5.098898 2.351302 3.640362 2.777290 2.518939 17 C 6.409321 1.344828 4.109929 4.165536 3.854551 18 C 7.149167 2.375511 3.642701 5.060066 4.853918 19 C 6.763561 3.607174 2.376172 4.859028 4.831051 20 C 5.585917 4.095399 1.364952 3.765914 3.890720 21 C 2.823688 5.861890 2.882070 2.397296 2.671219 22 C 1.780622 6.745616 4.198923 2.863879 2.957866 23 C 1.695295 8.527935 6.627095 4.440958 4.360608 24 C 2.562594 8.668553 6.085999 4.896362 4.848981 25 C 3.992783 9.906770 7.083042 6.352956 6.280266 26 C 4.685824 11.032856 8.428287 7.305194 7.219552 27 C 6.064208 12.212346 9.441838 8.644476 8.546523 28 C 6.765727 12.381010 9.301103 9.129576 9.030524 29 C 6.313955 11.396715 8.105163 8.394998 8.307322 30 C 5.004000 10.127381 6.906366 7.010190 6.936588 31 C 8.190056 13.694925 10.543667 10.554075 10.446819 32 H 8.271949 5.170203 5.205019 5.572366 6.058669 33 H 5.036793 5.590591 5.502848 2.685687 3.366167 34 H 4.797712 2.563541 4.533750 2.417473 2.021839 35 H 8.151553 2.607276 4.547212 6.104430 5.837926 36 H 3.770705 6.151140 2.215734 3.379518 3.631388 37 H 2.430602 9.302224 7.696448 5.218573 5.094849 38 H 4.396934 11.098223 8.804259 7.150463 7.071019 39 H 6.755705 13.100037 10.464807 9.433823 9.330944 40 H 7.149737 11.724882 8.245274 9.026263 8.939813 41 H 4.951653 9.405475 5.974271 6.572547 6.514116 42 H 4.895921 6.198835 2.366290 3.300305 4.063891 43 H 3.907067 6.611038 3.930779 2.495793 3.442352 6 7 8 9 10 6 N 0.000000 7 N 2.263258 0.000000 8 N 2.188612 1.351562 0.000000 9 N 7.965812 6.876692 6.027361 0.000000 10 N 15.541708 14.293847 13.529986 7.598756 0.000000 11 C 1.359515 1.319976 2.079767 7.938935 15.450956 12 C 1.318645 2.208129 1.347908 6.793088 14.339800 13 C 3.586430 2.423729 1.437612 4.682046 12.119513 14 C 4.251613 3.339222 2.457437 3.772923 11.361991 15 C 4.218337 3.143975 2.837224 4.671755 12.081603 16 C 4.039139 3.632503 3.385410 5.634690 12.981031 17 C 4.615896 4.175406 4.328455 6.713534 13.829169 18 C 5.336635 4.365355 4.819972 6.963661 13.817972 19 C 5.414139 3.916578 4.401610 6.214344 13.002965 20 C 4.898331 3.274498 3.447172 5.077555 12.146650 21 C 5.696186 4.539220 3.755310 2.378052 9.921903 22 C 6.698359 5.792769 4.847923 1.339059 8.895395 23 C 8.475284 7.954620 6.834596 2.308460 7.766448 24 C 8.852319 7.977822 7.006917 1.343070 6.857558 25 C 10.272198 9.276008 8.366363 2.435310 5.388106 26 C 11.277093 10.432801 9.437677 3.712264 4.833159 27 C 12.595336 11.651745 10.706698 4.854125 3.510201 28 C 12.994037 11.838986 11.018581 5.056261 2.592730 29 C 12.139203 10.838651 10.122066 4.214204 3.508405 30 C 10.768276 9.521190 8.772703 2.830060 4.831569 31 C 14.397901 13.187589 12.400438 6.454422 1.162636 32 H 2.151257 2.098515 3.121776 8.862545 16.329128 33 H 2.150091 3.233326 2.132990 6.616349 14.080214 34 H 3.870998 4.033454 3.521595 5.828970 13.202308 35 H 6.132800 5.253020 5.822757 7.899652 14.516603 36 H 6.189870 4.678399 4.162887 2.552940 9.711964 37 H 9.217341 8.867215 7.691973 3.344626 7.700843 38 H 11.126658 10.484425 9.395578 4.066869 5.636070 39 H 13.401072 12.553983 11.558056 5.818804 3.489945 40 H 12.634478 11.191160 10.585294 4.856498 3.486306 41 H 10.162766 8.781243 8.142420 2.467765 5.652426 42 H 4.210586 2.493751 2.049468 4.759630 11.957379 43 H 4.010461 3.242781 2.081798 4.623498 11.899941 11 12 13 14 15 11 C 0.000000 12 C 2.087418 0.000000 13 C 3.456783 2.514631 0.000000 14 C 4.235319 3.200500 1.547457 0.000000 15 C 3.926967 3.572719 2.535577 1.566682 0.000000 16 C 3.970227 3.644770 3.528746 2.561054 1.397331 17 C 4.329562 4.575968 4.661519 3.837146 2.403414 18 C 4.703129 5.358314 5.053245 4.368420 2.802875 19 C 4.609550 5.253787 4.379363 3.839237 2.395640 20 C 4.222115 4.445151 3.132348 2.583248 1.395452 21 C 5.583675 4.611693 2.509131 1.473630 2.442635 22 C 6.769182 5.513927 3.575765 2.564126 3.641567 23 C 8.806552 7.215518 5.635445 4.736778 5.883409 24 C 8.974282 7.622573 5.684503 4.788169 5.793504 25 C 10.328886 9.048169 7.003101 6.153121 7.064259 26 C 11.441142 10.016055 8.093418 7.285711 8.288102 27 C 12.702843 11.341339 9.335191 8.545200 9.480963 28 C 12.959585 11.782618 9.620626 8.829007 9.617984 29 C 11.995042 10.978731 8.728792 7.926713 8.592066 30 C 10.654215 9.606112 7.389873 6.553564 7.260136 31 C 14.330279 13.191863 10.994350 10.223235 10.970687 32 H 1.081265 3.130893 4.443591 5.184457 4.664119 33 H 3.147738 1.079749 2.844969 3.320149 3.994119 34 H 4.166911 3.409309 3.750135 2.778397 2.175621 35 H 5.460253 6.299630 6.125403 5.453363 3.886953 36 H 5.843888 5.216163 2.929208 2.194770 2.681821 37 H 9.653817 7.951936 6.550614 5.686882 6.847835 38 H 11.416149 9.843837 8.106678 7.327499 8.435478 39 H 13.575434 12.128302 10.202097 9.434382 10.423212 40 H 12.383730 11.523263 9.203740 8.424586 8.954815 41 H 9.943098 9.060211 6.780987 5.941149 6.504376 42 H 3.745896 3.338085 1.088029 2.179635 2.843045 43 H 4.131182 2.792154 1.093080 2.155222 3.473486 16 17 18 19 20 16 C 0.000000 17 C 1.389119 0.000000 18 C 2.433403 1.400451 0.000000 19 C 2.764797 2.374005 1.375125 0.000000 20 C 2.405651 2.750681 2.397666 1.364992 0.000000 21 C 3.575590 4.728069 5.031196 4.288996 3.006162 22 C 4.543607 5.742448 6.166613 5.527939 4.315512 23 C 6.510223 7.737978 8.339906 7.852962 6.699764 24 C 6.614491 7.741951 8.116570 7.464995 6.340202 25 C 7.920632 8.965963 9.222462 8.508371 7.450985 26 C 9.071640 10.161561 10.507433 9.846612 8.771255 27 C 10.294912 11.325651 11.582590 10.878542 9.854419 28 C 10.506113 11.431335 11.522286 10.739028 9.799364 29 C 9.537273 10.389930 10.369532 9.531444 8.642333 30 C 8.206466 9.112566 9.160087 8.342420 7.390981 31 C 11.866046 12.745806 12.776183 11.973130 11.082170 32 H 4.606988 4.664858 4.859626 4.858916 4.743672 33 H 3.996722 5.083957 6.024150 5.968713 5.068277 34 H 1.083466 2.131694 3.400962 3.846464 3.402156 35 H 3.402944 2.150479 1.089339 2.173750 3.397652 36 H 3.972556 4.909316 4.904256 3.933114 2.700631 37 H 7.370560 8.604052 9.284167 8.866115 7.729667 38 H 9.134611 10.295573 10.774436 10.190073 9.069963 39 H 11.195379 12.255147 12.569836 11.898525 10.858280 40 H 9.935361 10.685409 10.526956 9.636936 8.842805 41 H 7.506575 8.335927 8.273005 7.398685 6.495905 42 H 4.046264 4.999651 5.092921 4.171441 2.932797 43 H 4.380120 5.607913 6.099496 5.448132 4.168698 21 22 23 24 25 21 C 0.000000 22 C 1.385745 0.000000 23 C 3.805107 2.434046 0.000000 24 C 3.533073 2.225760 1.397264 0.000000 25 C 4.804944 3.602973 2.547176 1.469739 0.000000 26 C 6.020411 4.728756 3.021474 2.507242 1.401828 27 C 7.217935 5.985818 4.404569 3.776943 2.422603 28 C 7.412199 6.328811 5.211990 4.264891 2.795378 29 C 6.469606 5.544923 4.960167 3.756433 2.422466 30 C 5.104579 4.160115 3.783200 2.477135 1.402423 31 C 8.791464 7.742856 6.616689 5.694976 4.225483 32 H 6.491768 7.729187 9.827522 9.943980 11.274844 33 H 4.647853 5.304709 6.696503 7.280759 8.731197 34 H 3.893022 4.636960 6.311190 6.642638 8.013935 35 H 6.067695 7.167521 9.296947 9.041763 10.090363 36 H 1.084446 2.091764 4.468914 3.871911 4.921523 37 H 4.853837 3.498155 1.081938 2.231739 2.932568 38 H 6.199070 4.841383 2.721703 2.743163 2.165915 39 H 8.154446 6.877806 5.065571 4.656126 3.408299 40 H 6.954311 6.189178 5.905702 4.626973 3.408389 41 H 4.473675 3.767165 4.051483 2.664585 2.148369 42 H 2.695160 3.875475 6.073828 5.883275 7.074724 43 H 2.828557 3.535000 5.249002 5.440700 6.762420 26 27 28 29 30 26 C 0.000000 27 C 1.386570 0.000000 28 C 2.411026 1.401796 0.000000 29 C 2.792522 2.429930 1.402133 0.000000 30 C 2.418700 2.792880 2.411151 1.386089 0.000000 31 C 3.717437 2.450603 1.430106 2.453088 3.718839 32 H 12.422778 13.664615 13.866012 12.853421 11.529405 33 H 9.586746 10.942941 11.501652 10.806574 9.432137 34 H 9.053972 10.332478 10.681632 9.823831 8.472137 35 H 11.380249 12.411719 12.292417 11.114374 9.956728 36 H 6.241738 7.312502 7.304113 6.217841 4.921706 37 H 2.891021 4.220264 5.258517 5.289860 4.299630 38 H 1.085428 2.133040 3.388615 3.877785 3.408698 39 H 2.151248 1.085089 2.157336 3.411215 3.877927 40 H 3.877688 3.411165 2.157561 1.085199 2.150865 41 H 3.397070 3.877558 3.399404 2.149835 1.084777 42 H 8.239835 9.396006 9.540300 8.558291 7.275580 43 H 7.726210 8.990027 9.392612 8.622845 7.298468 31 32 33 34 35 31 C 0.000000 32 H 15.220399 0.000000 33 H 12.923403 4.163169 0.000000 34 H 12.068924 4.889263 3.506737 0.000000 35 H 13.504825 5.441241 6.987409 4.274160 0.000000 36 H 8.620333 6.650441 5.426316 4.526836 5.885968 37 H 6.590260 10.692270 7.327716 7.064470 10.227466 38 H 4.581586 12.433699 9.309107 8.991338 11.680728 39 H 2.669428 14.559017 11.664677 11.167356 13.405688 40 H 2.673095 13.186796 11.438304 10.321680 11.208315 41 H 4.599863 10.768697 8.995780 7.884890 9.048051 42 H 10.864557 4.588386 3.835181 4.497879 6.127093 43 H 10.771040 5.160850 2.782071 4.401969 7.178422 36 37 38 39 40 36 H 0.000000 37 H 5.548488 0.000000 38 H 6.590260 2.238082 0.000000 39 H 8.312354 4.673165 2.460166 0.000000 40 H 6.547759 6.313049 4.962907 4.304112 0.000000 41 H 4.118797 4.776917 4.300857 4.962625 2.486715 42 H 2.698222 7.050389 8.376583 10.309890 8.926765 43 H 3.403325 6.077402 7.637377 9.788831 9.187016 41 42 43 41 H 0.000000 42 H 6.575625 0.000000 43 H 6.823666 1.785528 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3408953 0.0578658 0.0550328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.5860979149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.5411527616 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.002044 -0.001695 0.001486 Rot= 1.000000 0.000054 -0.000007 -0.000074 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2041 652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2483 1706. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680405 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000076337 -0.000065914 -0.000017840 2 9 0.000002227 0.000001332 0.000053771 3 9 -0.000061548 -0.000083628 -0.000067848 4 8 -0.000165982 -0.000224661 0.000036026 5 1 0.000183408 0.000020611 -0.000032517 6 7 -0.000047287 -0.000284280 -0.000067821 7 7 -0.000018893 0.000314048 0.000134962 8 7 0.000096696 0.000049717 -0.000303284 9 7 -0.000048129 0.000051951 -0.000088679 10 7 0.000013123 -0.000241127 0.000145298 11 6 0.000012406 -0.000216119 0.000478692 12 6 0.000013497 0.000049203 -0.000235496 13 6 -0.000005952 0.000089627 -0.000022992 14 6 -0.000033724 0.000191100 0.000077159 15 6 -0.000075944 0.000026768 -0.000044141 16 6 -0.000026081 0.000022180 0.000013322 17 6 0.000020961 -0.000131561 -0.000102589 18 6 0.000002387 0.000194701 -0.000041320 19 6 -0.000024020 -0.000180875 0.000034073 20 6 0.000094372 0.000198936 0.000120589 21 6 0.000084037 -0.000064397 -0.000114769 22 6 0.000082606 0.000024394 0.000052753 23 6 0.000043748 0.000011820 0.000045593 24 6 -0.000000894 -0.000075858 0.000045876 25 6 -0.000011943 -0.000010291 0.000010736 26 6 0.000013900 -0.000071296 0.000016516 27 6 0.000010743 -0.000030926 -0.000020463 28 6 0.000022460 -0.000308890 0.000151684 29 6 -0.000018383 0.000102974 0.000004978 30 6 -0.000012386 0.000032521 0.000039144 31 6 -0.000028223 0.000522182 -0.000307146 32 1 -0.000022980 -0.000025093 0.000072643 33 1 0.000007425 0.000028546 -0.000034166 34 1 -0.000004310 0.000026549 -0.000001209 35 1 -0.000006469 -0.000014343 0.000023826 36 1 -0.000014732 0.000025758 -0.000008417 37 1 0.000003970 0.000019007 -0.000021453 38 1 -0.000006369 0.000035514 0.000005582 39 1 0.000006215 0.000002841 -0.000027291 40 1 0.000005350 -0.000019904 -0.000006622 41 1 -0.000007340 -0.000005120 0.000027349 42 1 0.000012374 -0.000025494 0.000004795 43 1 -0.000013981 0.000037498 -0.000029301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522182 RMS 0.000114070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610599 RMS 0.000077217 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= 4.93D-07 DEPred=-4.37D-06 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.58D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 1 -1 0 0 Eigenvalues --- 0.00369 0.00858 0.00926 0.01165 0.01186 Eigenvalues --- 0.01310 0.01509 0.01578 0.01691 0.01703 Eigenvalues --- 0.01785 0.01796 0.01834 0.02025 0.02063 Eigenvalues --- 0.02065 0.02112 0.02125 0.02132 0.02150 Eigenvalues --- 0.02160 0.02167 0.02167 0.02188 0.02197 Eigenvalues --- 0.02201 0.02216 0.02237 0.02255 0.02266 Eigenvalues --- 0.02342 0.02448 0.02486 0.02507 0.02622 Eigenvalues --- 0.03273 0.04937 0.05493 0.06018 0.07238 Eigenvalues --- 0.07299 0.07981 0.09225 0.12519 0.14083 Eigenvalues --- 0.15510 0.15975 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16139 Eigenvalues --- 0.16434 0.16970 0.20114 0.22017 0.22100 Eigenvalues --- 0.22668 0.22999 0.23365 0.23578 0.23670 Eigenvalues --- 0.23692 0.24045 0.24548 0.24944 0.24950 Eigenvalues --- 0.24990 0.24996 0.25252 0.25424 0.25896 Eigenvalues --- 0.26870 0.27536 0.27884 0.30118 0.33494 Eigenvalues --- 0.34384 0.34464 0.34880 0.35007 0.35251 Eigenvalues --- 0.35280 0.35310 0.35386 0.35516 0.35545 Eigenvalues --- 0.35620 0.35746 0.35782 0.35939 0.36499 Eigenvalues --- 0.40148 0.41012 0.41554 0.42287 0.42430 Eigenvalues --- 0.42865 0.43876 0.44457 0.45290 0.45411 Eigenvalues --- 0.45901 0.46506 0.46653 0.46744 0.47690 Eigenvalues --- 0.48076 0.48567 0.50912 0.51527 0.52281 Eigenvalues --- 0.53550 0.53902 0.54514 0.55712 0.56514 Eigenvalues --- 0.60036 0.66830 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.16951510D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53462 0.44696 0.11836 -0.09994 Iteration 1 RMS(Cart)= 0.00337918 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36489 0.00005 -0.00008 0.00022 0.00014 3.36502 R2 3.20364 0.00002 -0.00006 0.00018 0.00012 3.20377 R3 2.54136 -0.00004 0.00014 -0.00024 -0.00009 2.54126 R4 2.57938 -0.00012 -0.00002 -0.00033 -0.00035 2.57904 R5 1.82701 -0.00018 -0.00004 -0.00015 -0.00019 1.82682 R6 2.66931 0.00020 -0.00027 0.00059 0.00031 2.66963 R7 2.56911 0.00005 0.00000 0.00007 0.00008 2.56919 R8 2.49188 -0.00030 0.00002 -0.00025 -0.00023 2.49165 R9 2.55408 -0.00024 -0.00011 -0.00004 -0.00015 2.55393 R10 2.49439 -0.00003 0.00002 -0.00008 -0.00005 2.49434 R11 2.54718 0.00012 -0.00002 0.00013 0.00011 2.54729 R12 2.71669 -0.00002 0.00007 -0.00011 -0.00004 2.71665 R13 2.53045 0.00001 0.00010 -0.00019 -0.00009 2.53037 R14 2.53803 0.00009 0.00008 0.00010 0.00018 2.53821 R15 2.19706 0.00004 0.00001 0.00001 0.00002 2.19708 R16 2.04329 -0.00008 -0.00001 -0.00010 -0.00011 2.04319 R17 2.04043 -0.00004 0.00000 -0.00006 -0.00006 2.04037 R18 2.92427 0.00004 0.00006 0.00001 0.00007 2.92434 R19 2.05608 -0.00002 -0.00002 -0.00001 -0.00003 2.05605 R20 2.06562 -0.00005 0.00002 -0.00009 -0.00007 2.06555 R21 2.96060 0.00008 -0.00005 0.00042 0.00037 2.96097 R22 2.78476 -0.00010 -0.00001 -0.00027 -0.00028 2.78448 R23 2.64057 0.00001 -0.00001 -0.00000 -0.00002 2.64056 R24 2.63702 0.00001 -0.00014 0.00020 0.00006 2.63709 R25 2.62505 0.00001 -0.00004 0.00005 0.00002 2.62507 R26 2.04745 -0.00003 -0.00002 -0.00003 -0.00005 2.04741 R27 2.64647 0.00010 -0.00009 0.00030 0.00020 2.64667 R28 2.59861 -0.00002 0.00014 -0.00031 -0.00017 2.59844 R29 2.05855 -0.00002 -0.00001 -0.00003 -0.00004 2.05851 R30 2.57946 -0.00005 0.00011 -0.00023 -0.00012 2.57934 R31 2.61868 0.00006 0.00017 -0.00009 0.00008 2.61876 R32 2.04931 0.00002 0.00002 0.00001 0.00003 2.04934 R33 2.64045 -0.00002 0.00003 -0.00014 -0.00011 2.64033 R34 2.04457 -0.00003 0.00003 -0.00007 -0.00005 2.04452 R35 2.77740 0.00004 -0.00000 0.00006 0.00006 2.77746 R36 2.64907 0.00002 -0.00001 0.00005 0.00004 2.64911 R37 2.65020 0.00005 -0.00008 0.00014 0.00006 2.65025 R38 2.62024 -0.00001 0.00009 -0.00012 -0.00003 2.62021 R39 2.05116 -0.00004 -0.00001 -0.00005 -0.00006 2.05110 R40 2.64901 0.00004 -0.00005 0.00010 0.00005 2.64906 R41 2.05052 -0.00002 -0.00001 -0.00003 -0.00004 2.05048 R42 2.64965 0.00000 -0.00003 0.00005 0.00002 2.64967 R43 2.70251 -0.00004 0.00005 -0.00012 -0.00007 2.70244 R44 2.61933 -0.00004 0.00009 -0.00014 -0.00005 2.61928 R45 2.05073 -0.00002 -0.00002 -0.00001 -0.00003 2.05070 R46 2.04993 -0.00002 0.00001 -0.00005 -0.00004 2.04989 A1 1.55091 0.00000 0.00016 -0.00024 -0.00008 1.55083 A2 1.89457 0.00002 0.00006 0.00000 0.00006 1.89463 A3 1.78730 -0.00029 -0.00026 -0.00030 -0.00056 1.78675 A4 1.78440 -0.00036 -0.00019 -0.00048 -0.00067 1.78373 A5 1.91580 0.00019 0.00008 0.00024 0.00032 1.91612 A6 2.10572 -0.00011 0.00009 -0.00033 -0.00024 2.10548 A7 2.25175 -0.00007 -0.00021 0.00006 -0.00015 2.25160 A8 1.95767 0.00001 0.00017 -0.00021 -0.00005 1.95762 A9 2.01172 0.00039 0.00027 0.00050 0.00077 2.01249 A10 2.15051 -0.00018 -0.00015 -0.00020 -0.00035 2.15016 A11 2.12092 -0.00021 -0.00011 -0.00030 -0.00041 2.12050 A12 1.92541 0.00007 0.00011 0.00003 0.00014 1.92555 A13 2.21854 -0.00005 -0.00004 -0.00006 -0.00010 2.21844 A14 2.13924 -0.00002 -0.00007 0.00003 -0.00004 2.13920 A15 1.93327 0.00003 0.00015 -0.00003 0.00012 1.93339 A16 1.87927 0.00001 -0.00004 0.00031 0.00027 1.87955 A17 1.91899 -0.00004 -0.00007 -0.00023 -0.00030 1.91869 A18 1.92640 0.00002 0.00011 0.00015 0.00026 1.92667 A19 1.88811 -0.00001 -0.00016 -0.00007 -0.00022 1.88788 A20 1.91805 -0.00001 -0.00000 -0.00014 -0.00014 1.91791 A21 1.82916 -0.00005 -0.00011 -0.00009 -0.00020 1.82896 A22 1.94765 0.00004 -0.00020 0.00047 0.00026 1.94792 A23 1.96012 0.00003 0.00065 -0.00074 -0.00009 1.96003 A24 1.90272 0.00005 -0.00003 0.00017 0.00015 1.90287 A25 1.95975 -0.00001 -0.00015 0.00012 -0.00003 1.95972 A26 1.86533 -0.00005 -0.00018 0.00010 -0.00007 1.86525 A27 2.08461 0.00006 -0.00001 0.00005 0.00004 2.08465 A28 2.11704 -0.00008 -0.00008 -0.00007 -0.00015 2.11688 A29 2.07597 0.00001 0.00011 0.00002 0.00013 2.07609 A30 2.08052 0.00003 -0.00006 0.00019 0.00013 2.08065 A31 2.13021 -0.00001 -0.00003 -0.00009 -0.00012 2.13009 A32 2.06983 -0.00002 0.00012 -0.00014 -0.00002 2.06981 A33 2.07054 -0.00001 -0.00001 -0.00000 -0.00001 2.07053 A34 2.09129 0.00005 -0.00001 0.00011 0.00010 2.09139 A35 2.11985 -0.00004 -0.00001 -0.00012 -0.00012 2.11973 A36 2.05228 -0.00005 0.00013 -0.00044 -0.00031 2.05197 A37 2.07597 0.00002 -0.00011 0.00024 0.00013 2.07610 A38 2.15308 0.00003 -0.00003 0.00018 0.00015 2.15323 A39 2.13096 0.00011 -0.00020 0.00085 0.00065 2.13162 A40 2.06788 -0.00000 -0.00010 0.00031 0.00021 2.06809 A41 2.11207 0.00007 0.00004 0.00025 0.00029 2.11236 A42 2.10163 -0.00006 0.00004 -0.00054 -0.00050 2.10113 A43 2.22424 0.00007 0.00052 -0.00050 0.00002 2.22426 A44 2.04850 -0.00004 -0.00043 0.00045 0.00002 2.04852 A45 2.01043 -0.00003 -0.00009 0.00004 -0.00004 2.01038 A46 1.96592 -0.00001 -0.00020 0.00026 0.00006 1.96598 A47 2.19452 0.00005 0.00026 -0.00033 -0.00006 2.19445 A48 2.12142 -0.00003 -0.00003 0.00005 0.00002 2.12144 A49 1.94700 0.00002 -0.00002 0.00007 0.00005 1.94705 A50 2.10355 -0.00002 -0.00004 -0.00006 -0.00010 2.10345 A51 2.23246 -0.00000 0.00003 0.00001 0.00004 2.23250 A52 2.00320 -0.00002 -0.00010 0.00011 0.00001 2.00320 A53 2.09229 0.00002 0.00006 -0.00008 -0.00002 2.09227 A54 2.18756 -0.00001 0.00005 -0.00004 0.00001 2.18757 A55 2.12285 -0.00001 0.00003 -0.00006 -0.00004 2.12281 A56 2.07991 0.00001 -0.00001 0.00006 0.00004 2.07995 A57 2.08043 -0.00000 -0.00001 0.00001 -0.00000 2.08042 A58 2.10559 -0.00002 -0.00001 -0.00000 -0.00001 2.10558 A59 2.10441 0.00001 -0.00001 0.00003 0.00002 2.10444 A60 2.07309 0.00001 0.00002 -0.00003 -0.00001 2.07307 A61 2.08898 -0.00000 0.00000 -0.00002 -0.00002 2.08896 A62 2.10337 -0.00002 0.00002 -0.00006 -0.00004 2.10333 A63 2.09082 0.00002 -0.00002 0.00008 0.00006 2.09088 A64 2.09676 0.00002 0.00001 0.00005 0.00005 2.09681 A65 2.09166 0.00012 0.00008 0.00000 0.00008 2.09174 A66 2.09476 -0.00014 -0.00009 -0.00005 -0.00013 2.09463 A67 2.08934 -0.00003 -0.00002 -0.00003 -0.00005 2.08929 A68 2.09055 0.00002 -0.00001 0.00006 0.00006 2.09060 A69 2.10330 0.00001 0.00003 -0.00003 -0.00001 2.10329 A70 2.10525 0.00002 0.00003 0.00000 0.00003 2.10528 A71 2.07576 0.00000 -0.00001 0.00003 0.00002 2.07578 A72 2.10217 -0.00003 -0.00002 -0.00004 -0.00005 2.10212 A73 3.14760 -0.00061 -0.00541 -0.00222 -0.00763 3.13997 A74 3.14120 -0.00001 -0.00012 0.00028 0.00016 3.14136 D1 -0.00489 -0.00004 -0.00213 0.00173 -0.00040 -0.00528 D2 3.08170 -0.00001 -0.00134 0.00141 0.00007 3.08177 D3 -0.00264 0.00004 0.00219 -0.00199 0.00020 -0.00244 D4 3.11999 0.00001 0.00073 -0.00073 -0.00000 3.11999 D5 -2.88890 -0.00000 -0.00064 0.00033 -0.00031 -2.88921 D6 -0.83212 0.00005 -0.00084 0.00072 -0.00011 -0.83223 D7 1.26207 0.00003 -0.00075 0.00067 -0.00009 1.26199 D8 0.00459 -0.00002 -0.00046 0.00019 -0.00026 0.00433 D9 3.13723 0.00001 0.00009 0.00010 0.00019 3.13742 D10 -0.01274 0.00002 0.00024 -0.00008 0.00016 -0.01257 D11 3.12787 0.00001 0.00018 -0.00003 0.00015 3.12802 D12 -0.01297 -0.00001 -0.00028 0.00015 -0.00013 -0.01310 D13 -3.01681 0.00000 0.00006 0.00036 0.00042 -3.01639 D14 0.00518 0.00002 0.00047 -0.00022 0.00025 0.00543 D15 -3.12763 -0.00001 -0.00007 -0.00013 -0.00020 -3.12782 D16 0.01706 0.00000 0.00002 -0.00004 -0.00001 0.01705 D17 -3.12360 0.00001 0.00008 -0.00009 -0.00000 -3.12360 D18 3.00602 -0.00001 -0.00032 -0.00031 -0.00063 3.00539 D19 -0.13464 -0.00001 -0.00026 -0.00036 -0.00062 -0.13526 D20 1.73425 0.00004 -0.00015 0.00026 0.00011 1.73437 D21 -0.37364 -0.00001 -0.00036 -0.00010 -0.00046 -0.37409 D22 -2.46300 0.00001 -0.00029 0.00001 -0.00028 -2.46329 D23 -1.24024 0.00003 0.00023 0.00051 0.00074 -1.23950 D24 2.93505 -0.00001 0.00002 0.00015 0.00017 2.93523 D25 0.84568 0.00001 0.00009 0.00026 0.00035 0.84603 D26 0.01132 0.00004 0.00144 -0.00095 0.00049 0.01182 D27 -3.07788 0.00001 0.00068 -0.00063 0.00005 -3.07783 D28 -0.01369 -0.00001 0.00026 -0.00061 -0.00034 -0.01403 D29 -3.13878 -0.00001 -0.00035 0.00024 -0.00011 -3.13889 D30 1.20943 -0.00003 -0.00314 -0.00034 -0.00348 1.20595 D31 -0.87770 -0.00008 -0.00283 -0.00092 -0.00375 -0.88145 D32 -2.94130 -0.00004 -0.00251 -0.00123 -0.00374 -2.94504 D33 -2.99405 0.00002 -0.00302 0.00013 -0.00289 -2.99694 D34 1.20200 -0.00003 -0.00271 -0.00045 -0.00316 1.19883 D35 -0.86160 0.00001 -0.00238 -0.00077 -0.00315 -0.86475 D36 -0.89495 0.00001 -0.00305 0.00001 -0.00304 -0.89799 D37 -2.98208 -0.00004 -0.00274 -0.00058 -0.00332 -2.98540 D38 1.23751 0.00000 -0.00242 -0.00089 -0.00331 1.23420 D39 -0.08980 0.00001 0.00008 0.00007 0.00016 -0.08964 D40 -3.11693 -0.00000 -0.00015 0.00013 -0.00002 -3.11695 D41 1.92224 -0.00000 -0.00018 0.00034 0.00015 1.92239 D42 -1.10490 -0.00001 -0.00041 0.00039 -0.00002 -1.10492 D43 -2.23894 -0.00002 -0.00048 0.00064 0.00016 -2.23878 D44 1.01711 -0.00002 -0.00071 0.00069 -0.00002 1.01709 D45 0.12933 -0.00003 0.00054 -0.00063 -0.00008 0.12925 D46 -3.00629 -0.00002 0.00048 -0.00028 0.00020 -3.00610 D47 -1.92690 0.00002 0.00035 -0.00009 0.00026 -1.92665 D48 1.22066 0.00003 0.00028 0.00025 0.00054 1.22119 D49 2.27071 -0.00000 0.00058 -0.00044 0.00014 2.27085 D50 -0.86492 0.00001 0.00051 -0.00009 0.00042 -0.86450 D51 -3.05727 0.00001 -0.00009 0.00017 0.00007 -3.05720 D52 0.00535 0.00000 0.00041 -0.00042 -0.00001 0.00534 D53 -0.02743 0.00001 0.00012 0.00010 0.00023 -0.02720 D54 3.03519 0.00001 0.00063 -0.00048 0.00014 3.03533 D55 0.02694 0.00001 0.00047 -0.00015 0.00032 0.02726 D56 3.10830 0.00001 0.00001 0.00022 0.00023 3.10852 D57 -3.00075 0.00000 0.00025 -0.00009 0.00015 -3.00060 D58 0.08061 0.00000 -0.00021 0.00027 0.00006 0.08067 D59 3.13959 0.00002 0.00045 -0.00021 0.00024 3.13983 D60 -0.06105 -0.00001 -0.00001 -0.00039 -0.00040 -0.06145 D61 0.07423 0.00002 -0.00003 0.00035 0.00033 0.07455 D62 -3.12642 -0.00001 -0.00049 0.00018 -0.00031 -3.12673 D63 -3.10619 -0.00003 -0.00048 0.00005 -0.00042 -3.10661 D64 0.09855 -0.00001 -0.00031 0.00037 0.00006 0.09860 D65 0.09515 0.00000 -0.00001 0.00024 0.00023 0.09537 D66 -2.98330 0.00003 0.00016 0.00055 0.00071 -2.98259 D67 -0.04130 0.00001 -0.00008 0.00016 0.00008 -0.04122 D68 3.03413 -0.00002 -0.00026 -0.00016 -0.00043 3.03371 D69 3.03382 -0.00001 -0.00028 -0.00004 -0.00032 3.03350 D70 -0.04599 -0.00001 0.00020 -0.00042 -0.00022 -0.04621 D71 0.07565 -0.00001 -0.00040 0.00024 -0.00016 0.07550 D72 -3.12552 0.00002 0.00045 -0.00010 0.00035 -3.12517 D73 -3.07179 -0.00002 -0.00034 -0.00009 -0.00043 -3.07222 D74 0.01022 0.00001 0.00051 -0.00043 0.00008 0.01030 D75 0.00986 -0.00002 -0.00192 0.00196 0.00003 0.00989 D76 3.13391 -0.00002 -0.00127 0.00105 -0.00022 3.13370 D77 -3.11103 0.00001 -0.00033 0.00058 0.00025 -3.11077 D78 0.01303 0.00001 0.00033 -0.00032 0.00001 0.01303 D79 -2.97237 0.00000 0.00034 -0.00049 -0.00014 -2.97251 D80 0.16734 0.00000 0.00022 -0.00035 -0.00013 0.16721 D81 0.18759 0.00000 -0.00034 0.00046 0.00012 0.18770 D82 -2.95589 0.00000 -0.00046 0.00060 0.00013 -2.95576 D83 -3.13664 -0.00000 -0.00007 0.00009 0.00002 -3.13663 D84 0.01972 0.00000 -0.00009 0.00011 0.00002 0.01974 D85 0.00683 0.00000 0.00005 -0.00005 0.00000 0.00684 D86 -3.11999 0.00000 0.00003 -0.00003 0.00000 -3.11999 D87 3.13701 0.00000 0.00008 -0.00010 -0.00002 3.13699 D88 -0.00301 0.00000 0.00011 -0.00010 0.00000 -0.00301 D89 -0.00642 -0.00000 -0.00004 0.00004 -0.00000 -0.00642 D90 3.13674 0.00000 -0.00001 0.00003 0.00002 3.13676 D91 -0.00240 -0.00000 -0.00004 0.00005 0.00001 -0.00240 D92 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D93 3.12468 -0.00000 -0.00002 0.00003 0.00001 3.12469 D94 -0.01177 -0.00000 0.00002 -0.00002 -0.00000 -0.01177 D95 -0.00252 -0.00000 0.00002 -0.00004 -0.00002 -0.00254 D96 3.14151 0.00000 0.00007 -0.00009 -0.00002 3.14149 D97 3.13397 -0.00000 -0.00002 0.00001 -0.00001 3.13396 D98 -0.00519 0.00000 0.00003 -0.00004 -0.00001 -0.00520 D99 0.00293 0.00000 -0.00001 0.00003 0.00002 0.00295 D100 -3.14028 0.00000 0.00002 -0.00001 0.00001 -3.14028 D101 -3.14111 -0.00000 -0.00006 0.00008 0.00002 -3.14108 D102 -0.00113 -0.00000 -0.00004 0.00005 0.00001 -0.00112 D103 0.00159 -0.00000 0.00002 -0.00003 -0.00001 0.00158 D104 3.14158 -0.00000 -0.00001 -0.00002 -0.00003 3.14155 D105 -3.13838 0.00000 -0.00000 0.00001 0.00000 -3.13837 D106 0.00162 -0.00000 -0.00003 0.00002 -0.00001 0.00160 Item Value Threshold Converged? Maximum Force 0.000611 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.021520 0.000006 NO RMS Displacement 0.003379 0.000004 NO Predicted change in Energy=-3.584928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191995 5.323170 7.766795 2 9 0 -0.085739 7.408562 1.297613 3 9 0 3.017209 10.140031 4.854457 4 8 0 2.702800 5.903974 5.079399 5 1 0 1.750182 5.743020 5.045533 6 7 0 4.799564 6.204586 1.525713 7 7 0 4.794380 8.212134 2.571952 8 7 0 4.681566 7.206650 3.467931 9 7 0 1.887721 7.704368 8.785130 10 7 0 -0.106092 9.173840 15.970367 11 6 0 4.865524 7.558960 1.427153 12 6 0 4.673979 6.021679 2.825434 13 6 0 4.421070 7.486192 4.853812 14 6 0 2.920178 7.296270 5.179385 15 6 0 2.066034 8.090237 4.132885 16 6 0 1.310679 7.389244 3.189191 17 6 0 0.636049 8.095034 2.201056 18 6 0 0.637042 9.495316 2.173209 19 6 0 1.424171 10.149541 3.091439 20 6 0 2.147608 9.479931 4.035523 21 6 0 2.565785 7.823475 6.508902 22 6 0 2.206479 7.098859 7.634172 23 6 0 1.757963 5.482473 9.397894 24 6 0 1.646806 6.824381 9.770864 25 6 0 1.277684 7.306999 11.109166 26 6 0 1.213453 6.442245 12.210647 27 6 0 0.857173 6.918509 13.463152 28 6 0 0.561065 8.278454 13.630419 29 6 0 0.627948 9.153228 12.536663 30 6 0 0.984693 8.666693 11.288790 31 6 0 0.193093 8.773302 14.920698 32 1 0 4.976595 8.079273 0.485904 33 1 0 4.575531 5.079887 3.344208 34 1 0 1.290759 6.306428 3.158273 35 1 0 -0.022812 10.009324 1.475354 36 1 0 2.577225 8.900218 6.637564 37 1 0 1.585502 4.606248 10.008648 38 1 0 1.455118 5.389776 12.101130 39 1 0 0.810577 6.247779 14.314813 40 1 0 0.398724 10.205133 12.672944 41 1 0 1.040143 9.332811 10.434444 42 1 0 4.723726 8.513353 5.046465 43 1 0 4.995848 6.804414 5.485909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168490 0.000000 3 F 5.689011 5.453471 0.000000 4 O 2.796489 4.933724 4.253661 0.000000 5 H 2.788681 4.493499 4.579910 0.966713 0.000000 6 N 6.821101 5.036643 5.453902 4.137086 4.679841 7 N 6.488830 5.107370 3.476342 3.998700 4.634897 8 N 5.312786 5.241969 3.646541 2.865190 3.636489 9 N 2.607622 7.748868 4.760084 4.199787 4.224972 10 N 9.349195 14.778576 11.586716 11.713030 11.600356 11 C 7.234471 4.955240 4.671681 4.555794 5.108392 12 C 5.573617 5.187735 4.880845 2.996625 3.681722 13 C 4.258275 5.741420 3.002280 2.346648 3.195160 14 C 3.334376 4.910834 2.863908 1.412706 1.949203 15 C 4.569226 3.624027 2.372141 2.465990 2.538133 16 C 5.099003 2.351260 3.640355 2.777933 2.519766 17 C 6.409497 1.344779 4.110046 4.166181 3.855426 18 C 7.149328 2.375631 3.642793 5.060734 4.854797 19 C 6.763310 3.607022 2.376151 4.859189 4.831376 20 C 5.585966 4.095675 1.364768 3.766349 3.891345 21 C 2.823746 5.861762 2.882257 2.397235 2.671133 22 C 1.780694 6.745529 4.199146 2.863730 2.957627 23 C 1.695360 8.527814 6.627320 4.440696 4.360160 24 C 2.562646 8.668273 6.086263 4.896132 4.848585 25 C 3.992866 9.906351 7.083319 6.352757 6.279883 26 C 4.685903 11.032496 8.428564 7.304970 7.219131 27 C 6.064267 12.211862 9.442118 8.644243 8.546084 28 C 6.765776 12.380354 9.301378 9.129355 9.030099 29 C 6.314050 11.396028 8.105470 8.394846 8.306982 30 C 5.004115 10.126812 6.906699 7.010067 6.936288 31 C 8.190076 13.694112 10.543851 10.553806 10.446340 32 H 8.268100 5.170681 5.212501 5.567968 6.054588 33 H 5.029882 5.598099 5.505840 2.682747 3.364052 34 H 4.797655 2.563494 4.533672 2.417964 2.022436 35 H 8.151542 2.607588 4.547213 6.105080 5.838753 36 H 3.770787 6.150731 2.215896 3.379515 3.631317 37 H 2.430580 9.302050 7.696638 5.218232 5.094300 38 H 4.397032 11.098005 8.804506 7.150232 7.070594 39 H 6.755720 13.099553 10.465046 9.433535 9.330445 40 H 7.149803 11.724063 8.245572 9.026110 8.939479 41 H 4.951801 9.404894 5.974668 6.572508 6.513918 42 H 4.897665 6.197209 2.365406 3.300619 4.064075 43 H 3.906163 6.612816 3.929387 2.496820 3.443085 6 7 8 9 10 6 N 0.000000 7 N 2.263822 0.000000 8 N 2.188668 1.351482 0.000000 9 N 7.964127 6.878233 6.027097 0.000000 10 N 15.541234 14.298847 13.531534 7.600148 0.000000 11 C 1.359556 1.319947 2.079119 7.939036 15.454121 12 C 1.318522 2.208357 1.347968 6.790630 14.337868 13 C 3.586366 2.423477 1.437592 4.681957 12.121102 14 C 4.251257 3.339183 2.457558 3.772786 11.363488 15 C 4.221992 3.145671 2.839700 4.671625 12.083803 16 C 4.042634 3.632396 3.387316 5.634431 12.982699 17 C 4.622201 4.176481 4.331328 6.713370 13.831432 18 C 5.345535 4.369097 4.824154 6.963418 13.820896 19 C 5.422864 3.921955 4.406016 6.213845 13.006171 20 C 4.905089 3.279444 3.451218 5.077296 12.149623 21 C 5.695853 4.540624 3.755597 2.378061 9.923796 22 C 6.696050 5.793331 4.847189 1.339012 8.896385 23 C 8.470185 7.953890 6.832621 2.308492 7.765197 24 C 8.849099 7.978560 7.005916 1.343163 6.857583 25 C 10.269446 9.277416 8.365701 2.435403 5.388061 26 C 11.273176 10.433599 9.436483 3.712379 4.830973 27 C 12.591846 11.653038 10.705767 4.854224 3.507210 28 C 12.991909 11.841244 11.018324 5.056324 2.592715 29 C 12.138282 10.841599 10.122395 4.214288 3.511348 30 C 10.767213 9.523844 8.772937 2.830166 4.833650 31 C 14.395954 13.190083 12.400269 6.454423 1.162646 32 H 2.151045 2.098202 3.121057 8.863344 16.334025 33 H 2.149898 3.233457 2.132996 6.611797 14.074727 34 H 3.871349 4.031234 3.521911 5.828560 13.203142 35 H 6.142791 5.257163 5.827222 7.899100 14.519310 36 H 6.191627 4.681713 4.164492 2.552942 9.714744 37 H 9.211139 8.865877 7.689518 3.344650 7.698472 38 H 11.121542 10.484351 9.393782 4.066981 5.632717 39 H 13.396827 12.554846 11.556766 5.818873 3.484677 40 H 12.634577 11.194815 10.586118 4.856546 3.491619 41 H 10.162900 8.784589 8.143269 2.467884 5.655578 42 H 4.210921 2.493781 2.049639 4.761827 11.962232 43 H 4.010172 3.242439 2.081539 4.621172 11.898227 11 12 13 14 15 11 C 0.000000 12 C 2.086890 0.000000 13 C 3.456129 2.514574 0.000000 14 C 4.234692 3.200232 1.547496 0.000000 15 C 3.929426 3.576275 2.535903 1.566879 0.000000 16 C 3.971209 3.648882 3.529149 2.561250 1.397323 17 C 4.332985 4.581869 4.661994 3.837410 2.403507 18 C 4.710216 5.365483 5.053818 4.368708 2.802961 19 C 4.617778 5.260348 4.379589 3.839103 2.395273 20 C 4.228569 4.450435 3.132606 2.583343 1.395486 21 C 5.584169 4.610736 2.509017 1.473484 2.442615 22 C 6.768256 5.511156 3.575589 2.564043 3.641643 23 C 8.803491 7.210487 5.635220 4.736711 5.883508 24 C 8.973141 7.618865 5.684358 4.788093 5.793527 25 C 10.328478 9.044727 7.003030 6.153065 7.064237 26 C 11.439773 10.011710 8.093309 7.285665 8.288124 27 C 12.702060 11.337255 9.335114 8.545145 9.480937 28 C 12.960160 11.779508 9.620610 8.828934 9.617874 29 C 11.996664 10.976563 8.728859 7.926674 8.591945 30 C 10.655506 9.603922 7.389939 6.553548 7.260067 31 C 14.331155 13.188828 10.994300 10.223101 10.970478 32 H 1.081209 3.130283 4.442857 5.183696 4.666043 33 H 3.147220 1.079718 2.844832 3.319702 3.997724 34 H 4.164680 3.411457 3.750406 2.778432 2.175522 35 H 5.468312 6.307446 6.126032 5.453595 3.886983 36 H 5.846680 5.216771 2.929335 2.194665 2.681567 37 H 9.649825 7.946113 6.550333 5.686771 6.847897 38 H 11.413589 9.838644 8.106507 7.327461 8.435558 39 H 13.574004 12.123648 10.201954 9.434289 10.423171 40 H 12.386378 11.521830 9.203843 8.424527 8.954625 41 H 9.945420 9.058996 6.781159 5.941185 6.504313 42 H 3.745717 3.338248 1.088014 2.179849 2.842003 43 H 4.130354 2.791846 1.093040 2.155060 3.473878 16 17 18 19 20 16 C 0.000000 17 C 1.389128 0.000000 18 C 2.433423 1.400560 0.000000 19 C 2.764358 2.373799 1.375037 0.000000 20 C 2.405763 2.751003 2.397969 1.364930 0.000000 21 C 3.575518 4.728125 5.031236 4.288697 3.006047 22 C 4.543637 5.742593 6.166705 5.527666 4.315466 23 C 6.510287 7.738130 8.339991 7.852664 6.699740 24 C 6.614414 7.741975 8.116519 7.464649 6.340101 25 C 7.920470 8.965887 9.222282 8.507964 7.450827 26 C 9.071545 10.161546 10.507314 9.846238 8.771136 27 C 10.294733 11.325543 11.582366 10.878120 9.854253 28 C 10.505801 11.431081 11.521900 10.738530 9.799117 29 C 9.536928 10.389640 10.369102 9.530942 8.642076 30 C 8.206195 9.112369 9.159765 8.341975 7.390779 31 C 11.865617 12.745413 12.775636 11.972508 11.081809 32 H 4.606825 4.667154 4.866610 4.867704 4.750243 33 H 4.002051 5.090916 6.031496 5.974643 5.072782 34 H 1.083440 2.131671 3.400986 3.846009 3.402187 35 H 3.402978 2.150639 1.089318 2.173741 3.397859 36 H 3.972211 4.909083 4.903970 3.932601 2.700233 37 H 7.370590 8.604161 9.284217 8.865772 7.729617 38 H 9.134626 10.295668 10.774429 10.189743 9.069891 39 H 11.195200 12.255037 12.569613 11.898083 10.858097 40 H 9.934911 10.685003 10.526399 9.636383 8.842486 41 H 7.506287 8.335711 8.272660 7.398260 6.495715 42 H 4.044994 4.998044 5.091251 4.169689 2.931324 43 H 4.381484 5.609261 6.100338 5.447958 4.168271 21 22 23 24 25 21 C 0.000000 22 C 1.385786 0.000000 23 C 3.805147 2.434048 0.000000 24 C 3.533144 2.225764 1.397204 0.000000 25 C 4.805037 3.602994 2.547157 1.469770 0.000000 26 C 6.020506 4.728780 3.021461 2.507262 1.401851 27 C 7.218027 5.985830 4.404536 3.776953 2.422603 28 C 7.412281 6.328808 5.211942 4.264895 2.795351 29 C 6.469726 5.544962 4.960166 3.756494 2.422492 30 C 5.104723 4.160180 3.783211 2.477217 1.402454 31 C 8.791482 7.742799 6.616626 5.694942 4.225418 32 H 6.492607 7.728680 9.824792 9.943477 11.275285 33 H 4.645605 5.300231 6.689386 7.274792 8.725273 34 H 3.892792 4.636826 6.311105 6.642394 8.013613 35 H 6.067567 7.167397 9.296784 9.041403 10.089806 36 H 1.084463 2.091787 4.468959 3.871995 4.921623 37 H 4.853837 3.498123 1.081912 2.231684 2.932566 38 H 6.199153 4.841407 2.721726 2.743169 2.165922 39 H 8.154497 6.877779 5.065503 4.656095 3.408271 40 H 6.954413 6.189195 5.905675 4.627015 3.408395 41 H 4.473875 3.767281 4.051519 2.664695 2.148393 42 H 2.696546 3.877312 6.075929 5.885576 7.077205 43 H 2.826695 3.533031 5.247385 5.438503 6.760055 26 27 28 29 30 26 C 0.000000 27 C 1.386554 0.000000 28 C 2.411022 1.401823 0.000000 29 C 2.792586 2.430000 1.402143 0.000000 30 C 2.418743 2.792894 2.411103 1.386063 0.000000 31 C 3.717437 2.450653 1.430069 2.452971 3.718703 32 H 12.422186 13.664772 13.867763 12.856318 11.531812 33 H 9.579840 10.936167 11.495778 10.801701 9.427390 34 H 9.053722 10.332142 10.681159 9.823328 8.471707 35 H 11.379759 12.411076 12.291559 11.113458 9.955966 36 H 6.241855 7.312619 7.304212 6.217963 4.921848 37 H 2.891038 4.220262 5.258497 5.289877 4.299645 38 H 1.085397 2.132994 3.388586 3.877818 3.408721 39 H 2.151196 1.085070 2.157381 3.411277 3.877922 40 H 3.877735 3.411232 2.157593 1.085182 2.150824 41 H 3.397102 3.877551 3.399329 2.149762 1.084756 42 H 8.242391 9.398637 9.542913 8.560835 7.278083 43 H 7.723974 8.987661 9.390055 8.620243 7.295948 31 32 33 34 35 31 C 0.000000 32 H 15.222577 0.000000 33 H 12.917515 4.162580 0.000000 34 H 12.068346 4.885686 3.511225 0.000000 35 H 13.503764 5.449603 6.995479 4.274240 0.000000 36 H 8.620354 6.653860 5.425343 4.526390 5.885467 37 H 6.590248 10.688503 7.319794 7.064356 10.227268 38 H 4.581584 12.431721 9.301436 8.991215 11.680395 39 H 2.669578 14.558462 11.657317 11.167022 13.405054 40 H 2.672980 13.190911 11.434124 10.321075 11.207232 41 H 4.599676 10.772208 8.992096 7.884445 9.047256 42 H 10.867138 4.588147 3.835144 4.496782 6.125388 43 H 10.768389 5.160009 2.781644 4.403812 7.179342 36 37 38 39 40 36 H 0.000000 37 H 5.548505 0.000000 38 H 6.590363 2.238168 0.000000 39 H 8.312438 4.673135 2.460080 0.000000 40 H 6.547861 6.313037 4.962923 4.304185 0.000000 41 H 4.118987 4.776936 4.300880 4.962599 2.486613 42 H 2.699764 7.052460 8.379071 10.312509 8.929218 43 H 3.401240 6.075982 7.635386 9.786515 9.184329 41 42 43 41 H 0.000000 42 H 6.578040 0.000000 43 H 6.821172 1.785395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406802 0.0578746 0.0550274 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4341225920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3891926873 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.001942 0.001747 -0.001518 Rot= 1.000000 -0.000050 -0.000001 0.000068 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2684 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2901 1782. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680753 A.U. after 9 cycles NFock= 9 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 -0.000055853 -0.000032142 0.000021008 2 9 0.000005497 -0.000000762 0.000021884 3 9 -0.000008484 -0.000018114 -0.000004426 4 8 -0.000091388 -0.000080301 0.000038760 5 1 0.000087029 0.000011854 -0.000040836 6 7 -0.000001546 -0.000069049 -0.000028576 7 7 -0.000016234 0.000069204 0.000024857 8 7 -0.000005854 0.000025260 -0.000061396 9 7 -0.000016513 0.000018732 -0.000019501 10 7 -0.000015437 0.000021310 0.000009272 11 6 0.000009127 -0.000035421 0.000096102 12 6 -0.000002248 0.000009778 -0.000056838 13 6 0.000002508 -0.000017705 0.000017618 14 6 -0.000012823 0.000118738 -0.000004919 15 6 0.000006117 -0.000026158 -0.000007064 16 6 0.000003336 0.000016032 0.000009790 17 6 -0.000010586 -0.000056378 -0.000042359 18 6 -0.000005535 0.000068587 -0.000014879 19 6 0.000002359 -0.000048332 0.000018455 20 6 0.000017576 0.000050056 0.000017979 21 6 0.000040817 -0.000022223 -0.000051890 22 6 0.000044846 0.000008693 0.000000870 23 6 0.000043777 -0.000004920 0.000011629 24 6 -0.000023622 -0.000013074 0.000024513 25 6 -0.000009560 0.000001624 0.000002703 26 6 0.000008925 -0.000019823 0.000000587 27 6 -0.000004077 -0.000015259 0.000028553 28 6 -0.000013037 0.000019775 -0.000000001 29 6 -0.000002079 0.000019661 -0.000008139 30 6 0.000000236 0.000010808 0.000001599 31 6 0.000032812 -0.000047590 -0.000014968 32 1 -0.000005044 -0.000006843 0.000017995 33 1 0.000003832 0.000020915 -0.000010755 34 1 -0.000003363 0.000004250 -0.000001125 35 1 -0.000001781 -0.000008218 0.000008644 36 1 -0.000004304 0.000012302 -0.000001098 37 1 0.000002452 0.000007485 -0.000004457 38 1 -0.000001757 0.000015692 0.000004818 39 1 0.000002061 0.000004419 -0.000009859 40 1 0.000002597 -0.000009656 -0.000004259 41 1 -0.000002167 -0.000004523 0.000007771 42 1 -0.000007991 -0.000017464 0.000001719 43 1 0.000005381 0.000018781 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118738 RMS 0.000029720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106575 RMS 0.000020742 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= -3.48D-06 DEPred=-3.58D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.1213D-01 3.8883D-02 Trust test= 9.71D-01 RLast= 1.30D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00467 0.00899 0.00927 0.01164 0.01190 Eigenvalues --- 0.01300 0.01514 0.01580 0.01688 0.01728 Eigenvalues --- 0.01784 0.01799 0.01832 0.02026 0.02063 Eigenvalues --- 0.02065 0.02097 0.02125 0.02132 0.02152 Eigenvalues --- 0.02167 0.02167 0.02184 0.02197 0.02198 Eigenvalues --- 0.02205 0.02216 0.02249 0.02254 0.02276 Eigenvalues --- 0.02365 0.02450 0.02490 0.02513 0.02635 Eigenvalues --- 0.03253 0.05229 0.05505 0.06196 0.07237 Eigenvalues --- 0.07815 0.08183 0.09227 0.12586 0.13697 Eigenvalues --- 0.15604 0.15975 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16014 0.16120 Eigenvalues --- 0.16360 0.17070 0.20228 0.21993 0.22059 Eigenvalues --- 0.22939 0.23187 0.23331 0.23607 0.23658 Eigenvalues --- 0.23701 0.24051 0.24389 0.24942 0.24960 Eigenvalues --- 0.24995 0.24997 0.25185 0.25749 0.25908 Eigenvalues --- 0.27004 0.27451 0.27850 0.30680 0.33411 Eigenvalues --- 0.34402 0.34434 0.34884 0.35052 0.35249 Eigenvalues --- 0.35288 0.35310 0.35385 0.35524 0.35628 Eigenvalues --- 0.35736 0.35747 0.35794 0.35954 0.36449 Eigenvalues --- 0.40146 0.40981 0.41554 0.41771 0.42298 Eigenvalues --- 0.42553 0.43846 0.44382 0.45341 0.45376 Eigenvalues --- 0.45803 0.46513 0.46654 0.46729 0.47877 Eigenvalues --- 0.48286 0.49208 0.51142 0.51521 0.52178 Eigenvalues --- 0.53523 0.53915 0.54362 0.55781 0.56313 Eigenvalues --- 0.59940 0.64881 1.26168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.43113995D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57726 0.25786 0.30220 -0.08526 -0.05206 Iteration 1 RMS(Cart)= 0.00207098 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36502 0.00003 -0.00006 0.00025 0.00019 3.36521 R2 3.20377 0.00000 -0.00006 0.00012 0.00006 3.20383 R3 2.54126 -0.00002 0.00006 -0.00016 -0.00011 2.54116 R4 2.57904 -0.00002 0.00022 -0.00030 -0.00008 2.57896 R5 1.82682 -0.00009 0.00015 -0.00030 -0.00014 1.82668 R6 2.66963 0.00007 -0.00023 0.00054 0.00031 2.66994 R7 2.56919 0.00002 -0.00006 0.00009 0.00003 2.56922 R8 2.49165 -0.00005 0.00015 -0.00029 -0.00014 2.49151 R9 2.55393 -0.00004 0.00010 -0.00017 -0.00007 2.55386 R10 2.49434 -0.00001 0.00004 -0.00007 -0.00003 2.49431 R11 2.54729 0.00003 -0.00007 0.00015 0.00008 2.54737 R12 2.71665 0.00001 0.00002 -0.00004 -0.00002 2.71664 R13 2.53037 0.00003 0.00007 -0.00007 -0.00000 2.53036 R14 2.53821 0.00004 -0.00010 0.00016 0.00006 2.53827 R15 2.19708 0.00002 -0.00001 0.00003 0.00001 2.19710 R16 2.04319 -0.00002 0.00008 -0.00014 -0.00007 2.04312 R17 2.04037 -0.00002 0.00005 -0.00011 -0.00006 2.04031 R18 2.92434 -0.00002 -0.00006 -0.00000 -0.00006 2.92429 R19 2.05605 -0.00002 0.00002 -0.00006 -0.00003 2.05602 R20 2.06555 -0.00001 0.00006 -0.00011 -0.00004 2.06550 R21 2.96097 -0.00002 -0.00030 0.00029 -0.00002 2.96095 R22 2.78448 -0.00002 0.00022 -0.00027 -0.00005 2.78443 R23 2.64056 -0.00000 0.00001 -0.00001 -0.00000 2.64056 R24 2.63709 -0.00000 -0.00007 0.00011 0.00004 2.63713 R25 2.62507 0.00000 -0.00001 0.00004 0.00003 2.62510 R26 2.04741 -0.00000 0.00004 -0.00005 -0.00001 2.04740 R27 2.64667 0.00004 -0.00014 0.00031 0.00016 2.64684 R28 2.59844 0.00001 0.00011 -0.00018 -0.00007 2.59837 R29 2.05851 -0.00001 0.00003 -0.00005 -0.00002 2.05849 R30 2.57934 -0.00002 0.00008 -0.00017 -0.00009 2.57925 R31 2.61876 0.00005 -0.00001 0.00007 0.00006 2.61882 R32 2.04934 0.00001 -0.00002 0.00004 0.00002 2.04936 R33 2.64033 -0.00000 0.00006 -0.00009 -0.00003 2.64030 R34 2.04452 -0.00001 0.00004 -0.00008 -0.00004 2.04448 R35 2.77746 0.00002 -0.00004 0.00009 0.00006 2.77752 R36 2.64911 0.00001 -0.00004 0.00007 0.00003 2.64915 R37 2.65025 0.00001 -0.00004 0.00010 0.00006 2.65031 R38 2.62021 0.00000 0.00003 -0.00007 -0.00003 2.62017 R39 2.05110 -0.00002 0.00005 -0.00009 -0.00005 2.05106 R40 2.64906 0.00000 -0.00004 0.00007 0.00004 2.64910 R41 2.05048 -0.00001 0.00003 -0.00006 -0.00003 2.05046 R42 2.64967 0.00001 -0.00002 0.00006 0.00003 2.64970 R43 2.70244 -0.00002 0.00005 -0.00012 -0.00007 2.70237 R44 2.61928 -0.00001 0.00004 -0.00010 -0.00005 2.61923 R45 2.05070 -0.00001 0.00002 -0.00005 -0.00002 2.05068 R46 2.04989 -0.00001 0.00003 -0.00006 -0.00003 2.04986 A1 1.55083 0.00001 0.00008 -0.00011 -0.00003 1.55081 A2 1.89463 0.00001 -0.00008 0.00010 0.00001 1.89464 A3 1.78675 -0.00007 0.00036 -0.00065 -0.00029 1.78646 A4 1.78373 -0.00007 0.00045 -0.00079 -0.00033 1.78340 A5 1.91612 0.00003 -0.00023 0.00036 0.00013 1.91625 A6 2.10548 -0.00004 0.00017 -0.00039 -0.00022 2.10526 A7 2.25160 0.00002 0.00010 -0.00000 0.00010 2.25170 A8 1.95762 0.00002 0.00008 -0.00005 0.00003 1.95765 A9 2.01249 0.00008 -0.00051 0.00091 0.00039 2.01289 A10 2.15016 -0.00004 0.00023 -0.00040 -0.00017 2.14999 A11 2.12050 -0.00004 0.00028 -0.00050 -0.00022 2.12028 A12 1.92555 0.00003 -0.00008 0.00017 0.00009 1.92564 A13 2.21844 -0.00001 0.00006 -0.00012 -0.00006 2.21838 A14 2.13920 -0.00001 0.00002 -0.00005 -0.00003 2.13917 A15 1.93339 -0.00000 -0.00006 0.00004 -0.00002 1.93337 A16 1.87955 -0.00001 -0.00020 0.00015 -0.00004 1.87950 A17 1.91869 0.00001 0.00021 -0.00008 0.00013 1.91882 A18 1.92667 -0.00001 -0.00019 0.00008 -0.00011 1.92656 A19 1.88788 0.00001 0.00014 -0.00000 0.00014 1.88802 A20 1.91791 -0.00001 0.00010 -0.00020 -0.00010 1.91781 A21 1.82896 -0.00000 0.00012 -0.00012 -0.00000 1.82896 A22 1.94792 -0.00000 -0.00027 0.00039 0.00012 1.94804 A23 1.96003 0.00002 0.00020 -0.00020 0.00000 1.96003 A24 1.90287 -0.00000 -0.00014 0.00009 -0.00005 1.90282 A25 1.95972 -0.00002 0.00003 -0.00011 -0.00008 1.95964 A26 1.86525 -0.00000 0.00004 -0.00003 0.00000 1.86526 A27 2.08465 0.00002 -0.00003 0.00011 0.00009 2.08474 A28 2.11688 -0.00002 0.00007 -0.00015 -0.00008 2.11680 A29 2.07609 0.00001 -0.00006 0.00006 0.00001 2.07610 A30 2.08065 0.00001 -0.00009 0.00019 0.00010 2.08075 A31 2.13009 -0.00000 0.00008 -0.00009 -0.00002 2.13008 A32 2.06981 -0.00001 0.00001 -0.00011 -0.00009 2.06972 A33 2.07053 -0.00000 0.00002 -0.00004 -0.00002 2.07050 A34 2.09139 0.00002 -0.00007 0.00016 0.00010 2.09148 A35 2.11973 -0.00002 0.00007 -0.00016 -0.00009 2.11964 A36 2.05197 -0.00002 0.00020 -0.00035 -0.00015 2.05182 A37 2.07610 0.00000 -0.00009 0.00015 0.00006 2.07616 A38 2.15323 0.00001 -0.00010 0.00017 0.00007 2.15330 A39 2.13162 0.00003 -0.00041 0.00071 0.00030 2.13191 A40 2.06809 -0.00001 -0.00015 0.00019 0.00004 2.06813 A41 2.11236 0.00002 -0.00015 0.00030 0.00015 2.11251 A42 2.10113 -0.00002 0.00030 -0.00048 -0.00018 2.10095 A43 2.22426 0.00011 0.00015 0.00015 0.00030 2.22457 A44 2.04852 -0.00005 -0.00011 0.00002 -0.00009 2.04844 A45 2.01038 -0.00005 -0.00004 -0.00018 -0.00022 2.01017 A46 1.96598 -0.00003 -0.00010 0.00006 -0.00004 1.96594 A47 2.19445 0.00007 0.00014 0.00007 0.00022 2.19467 A48 2.12144 -0.00004 -0.00005 -0.00011 -0.00016 2.12128 A49 1.94705 0.00001 -0.00004 0.00008 0.00003 1.94708 A50 2.10345 -0.00000 0.00008 -0.00009 -0.00001 2.10345 A51 2.23250 -0.00001 -0.00004 -0.00000 -0.00004 2.23246 A52 2.00320 -0.00001 -0.00001 0.00001 0.00000 2.00320 A53 2.09227 0.00002 0.00002 0.00002 0.00004 2.09231 A54 2.18757 -0.00000 0.00000 -0.00003 -0.00003 2.18754 A55 2.12281 -0.00000 0.00004 -0.00006 -0.00003 2.12278 A56 2.07995 0.00000 -0.00003 0.00006 0.00003 2.07998 A57 2.08042 -0.00000 -0.00001 0.00000 -0.00000 2.08042 A58 2.10558 0.00000 0.00000 0.00001 0.00001 2.10559 A59 2.10444 0.00000 -0.00003 0.00004 0.00001 2.10445 A60 2.07307 -0.00000 0.00002 -0.00005 -0.00002 2.07305 A61 2.08896 -0.00001 0.00003 -0.00006 -0.00003 2.08894 A62 2.10333 0.00000 0.00002 -0.00004 -0.00001 2.10332 A63 2.09088 0.00001 -0.00006 0.00010 0.00004 2.09092 A64 2.09681 0.00001 -0.00005 0.00008 0.00003 2.09684 A65 2.09174 -0.00001 0.00003 -0.00006 -0.00003 2.09171 A66 2.09463 0.00001 0.00002 -0.00002 0.00000 2.09463 A67 2.08929 -0.00000 0.00003 -0.00005 -0.00002 2.08927 A68 2.09060 0.00001 -0.00005 0.00008 0.00003 2.09064 A69 2.10329 -0.00000 0.00002 -0.00003 -0.00002 2.10328 A70 2.10528 0.00000 -0.00001 0.00001 0.00000 2.10528 A71 2.07578 0.00000 -0.00003 0.00004 0.00001 2.07580 A72 2.10212 -0.00000 0.00003 -0.00005 -0.00002 2.10210 A73 3.13997 0.00004 -0.00004 0.00063 0.00058 3.14056 A74 3.14136 -0.00002 -0.00030 -0.00042 -0.00072 3.14064 D1 -0.00528 -0.00003 -0.00044 -0.00073 -0.00118 -0.00646 D2 3.08177 -0.00002 -0.00057 -0.00019 -0.00075 3.08101 D3 -0.00244 0.00003 0.00061 0.00049 0.00110 -0.00134 D4 3.11999 0.00001 0.00022 0.00002 0.00024 3.12023 D5 -2.88921 0.00002 0.00041 0.00151 0.00192 -2.88729 D6 -0.83223 0.00002 0.00017 0.00174 0.00191 -0.83032 D7 1.26199 0.00003 0.00017 0.00183 0.00201 1.26400 D8 0.00433 -0.00000 0.00004 -0.00022 -0.00018 0.00415 D9 3.13742 0.00000 -0.00012 0.00027 0.00015 3.13757 D10 -0.01257 -0.00000 -0.00004 0.00006 0.00003 -0.01255 D11 3.12802 0.00000 -0.00007 0.00019 0.00012 3.12814 D12 -0.01310 -0.00001 -0.00000 -0.00022 -0.00022 -0.01332 D13 -3.01639 -0.00001 -0.00032 -0.00002 -0.00034 -3.01673 D14 0.00543 0.00001 -0.00002 0.00027 0.00025 0.00568 D15 -3.12782 -0.00000 0.00013 -0.00020 -0.00007 -3.12790 D16 0.01705 0.00001 0.00002 0.00011 0.00013 0.01718 D17 -3.12360 0.00000 0.00005 -0.00001 0.00004 -3.12356 D18 3.00539 0.00000 0.00037 -0.00014 0.00023 3.00562 D19 -0.13526 -0.00000 0.00040 -0.00027 0.00014 -0.13512 D20 1.73437 -0.00001 -0.00012 0.00023 0.00011 1.73448 D21 -0.37409 0.00001 0.00027 0.00002 0.00029 -0.37381 D22 -2.46329 0.00001 0.00014 0.00021 0.00035 -2.46293 D23 -1.23950 -0.00001 -0.00047 0.00045 -0.00002 -1.23953 D24 2.93523 0.00000 -0.00008 0.00024 0.00015 2.93538 D25 0.84603 0.00001 -0.00021 0.00043 0.00022 0.84625 D26 0.01182 0.00002 0.00014 0.00077 0.00091 0.01273 D27 -3.07783 0.00001 0.00025 0.00025 0.00050 -3.07733 D28 -0.01403 -0.00000 0.00034 -0.00040 -0.00006 -0.01410 D29 -3.13889 -0.00000 -0.00005 -0.00019 -0.00025 -3.13914 D30 1.20595 0.00001 0.00181 0.00031 0.00211 1.20807 D31 -0.88145 0.00002 0.00213 -0.00013 0.00199 -0.87946 D32 -2.94504 0.00003 0.00215 -0.00008 0.00207 -2.94296 D33 -2.99694 -0.00000 0.00140 0.00057 0.00197 -2.99497 D34 1.19883 0.00000 0.00172 0.00014 0.00186 1.20069 D35 -0.86475 0.00001 0.00175 0.00019 0.00193 -0.86281 D36 -0.89799 -0.00001 0.00150 0.00038 0.00188 -0.89611 D37 -2.98540 -0.00000 0.00182 -0.00006 0.00176 -2.98364 D38 1.23420 0.00001 0.00185 -0.00001 0.00184 1.23604 D39 -0.08964 0.00001 -0.00009 0.00022 0.00013 -0.08951 D40 -3.11695 0.00000 0.00004 -0.00003 0.00000 -3.11695 D41 1.92239 0.00001 -0.00019 0.00035 0.00016 1.92255 D42 -1.10492 0.00000 -0.00006 0.00010 0.00004 -1.10488 D43 -2.23878 -0.00001 -0.00020 0.00025 0.00004 -2.23874 D44 1.01709 -0.00002 -0.00007 -0.00001 -0.00008 1.01701 D45 0.12925 -0.00000 0.00019 -0.00038 -0.00018 0.12907 D46 -3.00610 -0.00000 -0.00002 -0.00001 -0.00002 -3.00612 D47 -1.92665 -0.00000 -0.00012 -0.00002 -0.00013 -1.92678 D48 1.22119 -0.00000 -0.00033 0.00036 0.00003 1.22122 D49 2.27085 0.00001 0.00001 -0.00004 -0.00002 2.27083 D50 -0.86450 0.00001 -0.00020 0.00034 0.00014 -0.86436 D51 -3.05720 -0.00000 -0.00003 -0.00002 -0.00005 -3.05725 D52 0.00534 0.00000 0.00004 -0.00022 -0.00018 0.00516 D53 -0.02720 0.00000 -0.00015 0.00022 0.00006 -0.02714 D54 3.03533 0.00000 -0.00008 0.00002 -0.00006 3.03527 D55 0.02726 0.00000 -0.00013 0.00027 0.00013 0.02740 D56 3.10852 0.00001 -0.00019 0.00042 0.00024 3.10876 D57 -3.00060 -0.00000 -0.00000 0.00001 0.00001 -3.00059 D58 0.08067 0.00000 -0.00006 0.00017 0.00011 0.08077 D59 3.13983 0.00001 -0.00010 0.00026 0.00017 3.14000 D60 -0.06145 -0.00000 0.00028 -0.00045 -0.00017 -0.06163 D61 0.07455 0.00000 -0.00017 0.00045 0.00029 0.07484 D62 -3.12673 -0.00000 0.00020 -0.00026 -0.00005 -3.12679 D63 -3.10661 -0.00001 0.00022 -0.00048 -0.00026 -3.10687 D64 0.09860 -0.00000 -0.00006 0.00010 0.00003 0.09864 D65 0.09537 0.00000 -0.00015 0.00025 0.00009 0.09546 D66 -2.98259 0.00001 -0.00044 0.00082 0.00038 -2.98221 D67 -0.04122 0.00000 -0.00007 0.00016 0.00009 -0.04113 D68 3.03371 -0.00001 0.00023 -0.00045 -0.00022 3.03349 D69 3.03350 0.00000 0.00012 -0.00021 -0.00009 3.03341 D70 -0.04621 -0.00000 0.00017 -0.00036 -0.00019 -0.04640 D71 0.07550 -0.00001 -0.00001 -0.00021 -0.00022 0.07528 D72 -3.12517 0.00001 -0.00014 0.00038 0.00024 -3.12492 D73 -3.07222 -0.00001 0.00020 -0.00058 -0.00038 -3.07260 D74 0.01030 0.00000 0.00007 0.00002 0.00008 0.01038 D75 0.00989 -0.00002 -0.00069 -0.00017 -0.00085 0.00904 D76 3.13370 -0.00002 -0.00027 -0.00039 -0.00066 3.13304 D77 -3.11077 0.00000 -0.00026 0.00034 0.00008 -3.11069 D78 0.01303 0.00001 0.00016 0.00012 0.00028 0.01331 D79 -2.97251 0.00001 0.00025 0.00013 0.00038 -2.97213 D80 0.16721 0.00000 0.00021 0.00013 0.00034 0.16755 D81 0.18770 0.00000 -0.00018 0.00036 0.00018 0.18788 D82 -2.95576 -0.00000 -0.00023 0.00036 0.00014 -2.95563 D83 -3.13663 -0.00000 -0.00002 0.00001 -0.00001 -3.13664 D84 0.01974 -0.00000 -0.00002 0.00004 0.00002 0.01975 D85 0.00684 0.00000 0.00002 0.00001 0.00003 0.00687 D86 -3.11999 0.00000 0.00002 0.00004 0.00006 -3.11993 D87 3.13699 0.00000 0.00003 -0.00001 0.00002 3.13701 D88 -0.00301 0.00000 0.00001 0.00002 0.00004 -0.00297 D89 -0.00642 -0.00000 -0.00001 -0.00001 -0.00002 -0.00644 D90 3.13676 -0.00000 -0.00003 0.00002 -0.00000 3.13676 D91 -0.00240 -0.00000 -0.00002 -0.00000 -0.00002 -0.00242 D92 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D93 3.12469 -0.00000 -0.00003 -0.00003 -0.00005 3.12464 D94 -0.01177 -0.00000 -0.00000 -0.00002 -0.00003 -0.01180 D95 -0.00254 0.00000 0.00002 -0.00002 0.00000 -0.00254 D96 3.14149 0.00000 0.00004 -0.00000 0.00004 3.14152 D97 3.13396 -0.00000 -0.00000 -0.00002 -0.00002 3.13394 D98 -0.00520 0.00000 0.00002 -0.00000 0.00001 -0.00519 D99 0.00295 -0.00000 -0.00001 0.00002 0.00001 0.00295 D100 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D101 -3.14108 -0.00000 -0.00003 0.00001 -0.00002 -3.14111 D102 -0.00112 -0.00000 -0.00002 -0.00001 -0.00003 -0.00115 D103 0.00158 0.00000 0.00001 -0.00001 0.00000 0.00158 D104 3.14155 -0.00000 0.00002 -0.00004 -0.00002 3.14154 D105 -3.13837 -0.00000 -0.00000 0.00001 0.00000 -3.13837 D106 0.00160 -0.00000 0.00001 -0.00002 -0.00001 0.00159 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.012840 0.000006 NO RMS Displacement 0.002071 0.000004 NO Predicted change in Energy=-4.204533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190311 5.321567 7.767582 2 9 0 -0.085519 7.408223 1.297575 3 9 0 3.018277 10.138116 4.854971 4 8 0 2.702497 5.901989 5.079369 5 1 0 1.749973 5.741353 5.043592 6 7 0 4.798702 6.209180 1.523306 7 7 0 4.794717 8.214690 2.574065 8 7 0 4.681271 7.207223 3.467676 9 7 0 1.887181 7.703353 8.785015 10 7 0 -0.106080 9.176571 15.969614 11 6 0 4.865660 7.563754 1.427996 12 6 0 4.672883 6.023633 2.822556 13 6 0 4.421128 7.484018 4.854166 14 6 0 2.920174 7.294396 5.179483 15 6 0 2.066442 8.088765 4.132966 16 6 0 1.310884 7.388238 3.189091 17 6 0 0.636552 8.094354 2.200965 18 6 0 0.637917 9.494730 2.173470 19 6 0 1.425194 10.148318 3.091970 20 6 0 2.148515 9.478474 4.035907 21 6 0 2.565806 7.821570 6.508988 22 6 0 2.206033 7.097300 7.634371 23 6 0 1.757608 5.481769 9.398980 24 6 0 1.646358 6.823847 9.771241 25 6 0 1.277452 7.307107 11.109403 26 6 0 1.213794 6.442907 12.211375 27 6 0 0.857737 6.919710 13.463719 28 6 0 0.561299 8.279683 13.630338 29 6 0 0.627626 9.153928 12.536102 30 6 0 0.984138 8.666844 11.288408 31 6 0 0.193604 8.775077 14.920445 32 1 0 4.977061 8.086068 0.487936 33 1 0 4.573794 5.080814 3.339269 34 1 0 1.290640 6.305439 3.157920 35 1 0 -0.021924 10.009141 1.475919 36 1 0 2.577502 8.898324 6.637644 37 1 0 1.585159 4.605895 10.010206 38 1 0 1.455759 5.390479 12.102369 39 1 0 0.811595 6.249406 14.315722 40 1 0 0.398158 10.205834 12.671877 41 1 0 1.039143 9.332528 10.433718 42 1 0 4.724325 8.510617 5.048851 43 1 0 4.995654 6.800770 5.484863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168998 0.000000 3 F 5.689286 5.453526 0.000000 4 O 2.797448 4.933938 4.253804 0.000000 5 H 2.791100 4.492230 4.579923 0.966637 0.000000 6 N 6.825140 5.034310 5.450363 4.139326 4.680388 7 N 6.490432 5.108476 3.472440 4.000314 4.635345 8 N 5.315051 5.241377 3.644211 2.866485 3.636591 9 N 2.607673 7.748574 4.759484 4.200175 4.226880 10 N 9.349214 14.778235 11.585399 11.713601 11.602741 11 C 7.237074 4.955339 4.667368 4.557769 5.108932 12 C 5.577575 5.185079 4.878258 2.998403 3.681860 13 C 4.259193 5.741512 3.002037 2.346747 3.194969 14 C 3.335117 4.910842 2.863857 1.412871 1.949302 15 C 4.569809 3.624020 2.372155 2.466219 2.537663 16 C 5.099716 2.351207 3.640354 2.778250 2.518770 17 C 6.410128 1.344722 4.110149 4.166510 3.854458 18 C 7.149777 2.375724 3.642871 5.061080 4.854082 19 C 6.763451 3.606970 2.376171 4.859276 4.830698 20 C 5.586324 4.095768 1.364727 3.766558 3.891059 21 C 2.824017 5.861673 2.882167 2.397350 2.672128 22 C 1.780792 6.745582 4.198972 2.864138 2.959513 23 C 1.695393 8.528841 6.627132 4.441672 4.363124 24 C 2.562690 8.668559 6.085741 4.896827 4.851102 25 C 3.992925 9.906558 7.082585 6.353458 6.282430 26 C 4.685967 11.033181 8.427776 7.305774 7.221964 27 C 6.064305 12.212430 9.441219 8.645012 8.548868 28 C 6.765799 12.380423 9.300408 9.130019 9.032623 29 C 6.314092 11.395638 8.104542 8.395420 8.309214 30 C 5.004193 10.126453 6.905902 7.010660 6.938496 31 C 8.190056 13.694116 10.542790 10.554429 10.448827 32 H 8.270531 5.171529 5.207565 5.570018 6.055228 33 H 5.034770 5.594153 5.503934 2.684032 3.363777 34 H 4.798582 2.563364 4.533666 2.418279 2.021123 35 H 8.151831 2.607801 4.547246 6.105409 5.837972 36 H 3.770924 6.150482 2.215691 3.379626 3.632116 37 H 2.430588 9.303448 7.696476 5.219335 5.097419 38 H 4.397124 11.099118 8.803766 7.151122 7.073614 39 H 6.755730 13.100376 10.464097 9.434322 9.333331 40 H 7.149824 11.723282 8.244612 9.026586 8.941461 41 H 4.951896 9.404091 5.973973 6.573006 6.515771 42 H 4.897220 6.198544 2.365786 3.300555 4.063941 43 H 3.907530 6.612163 3.929970 2.496157 3.442605 6 7 8 9 10 6 N 0.000000 7 N 2.264107 0.000000 8 N 2.188711 1.351444 0.000000 9 N 7.965044 6.876854 6.027203 0.000000 10 N 15.542140 14.296285 13.531280 7.600127 0.000000 11 C 1.359573 1.319934 2.078799 7.938296 15.452444 12 C 1.318449 2.208465 1.348011 6.792092 14.339618 13 C 3.586420 2.423285 1.437583 4.681940 12.120789 14 C 4.251375 3.339020 2.457508 3.772821 11.363438 15 C 4.220002 3.144760 2.838496 4.671427 12.083435 16 C 4.041026 3.632956 3.386722 5.634339 12.982592 17 C 4.619155 4.176604 4.330278 6.713171 13.831067 18 C 5.341319 4.367833 4.822486 6.962917 13.819854 19 C 5.418309 3.919289 4.403775 6.213054 13.004722 20 C 4.901525 3.276663 3.449105 5.076748 12.148568 21 C 5.695845 4.539405 3.755289 2.377984 9.923631 22 C 6.697448 5.792801 4.847704 1.339009 8.896376 23 C 8.473702 7.954392 6.834133 2.308502 7.765187 24 C 8.851188 7.977841 7.006612 1.343194 6.857564 25 C 10.271218 9.276144 8.366120 2.435480 5.388015 26 C 11.275682 10.432639 9.437152 3.712428 4.831082 27 C 12.594027 11.651667 10.706211 4.854290 3.507403 28 C 12.993183 11.839224 11.018351 5.056410 2.592685 29 C 12.138826 10.839234 10.122157 4.214416 3.511103 30 C 10.767926 9.521803 8.772864 2.830332 4.833434 31 C 14.397017 13.187773 12.400131 6.454479 1.162654 32 H 2.150933 2.098030 3.120691 8.862017 16.331255 33 H 2.149770 3.233500 2.132991 6.614510 14.078425 34 H 3.871399 4.032949 3.522150 5.828741 13.203550 35 H 6.138436 5.256045 5.825623 7.898368 14.517832 36 H 6.190451 4.679323 4.163456 2.552587 9.714150 37 H 9.215468 8.866840 7.691392 3.344631 7.698436 38 H 11.124843 10.483959 9.394808 4.066984 5.632887 39 H 13.399424 12.553649 11.557332 5.818898 3.485080 40 H 12.634424 11.191970 10.585558 4.856676 3.491233 41 H 10.162924 8.782257 8.142958 2.468117 5.655264 42 H 4.210893 2.493410 2.049587 4.760249 11.959907 43 H 4.010325 3.242266 2.081607 4.622581 11.899669 11 12 13 14 15 11 C 0.000000 12 C 2.086607 0.000000 13 C 3.455808 2.514666 0.000000 14 C 4.234516 3.200302 1.547465 0.000000 15 C 3.927866 3.574281 2.535822 1.566869 0.000000 16 C 3.970982 3.646852 3.529202 2.561305 1.397322 17 C 4.331786 4.578889 4.662081 3.837504 2.403590 18 C 4.707252 5.361975 5.053888 4.368786 2.803043 19 C 4.613631 5.256719 4.379434 3.838951 2.395126 20 C 4.224954 4.447537 3.132439 2.583297 1.395510 21 C 5.583214 4.611088 2.508903 1.473456 2.442588 22 C 6.768330 5.512865 3.575715 2.564239 3.641748 23 C 8.805183 7.214001 5.635484 4.737229 5.884107 24 C 8.973355 7.621314 5.684435 4.788347 5.793671 25 C 10.328153 9.046994 7.002998 6.153263 7.064288 26 C 11.440003 10.014540 8.093171 7.285895 8.288337 27 C 12.701845 11.339870 9.334913 8.545326 9.481066 28 C 12.959060 11.781471 9.620424 8.829045 9.617795 29 C 11.994983 10.977970 8.728768 7.926757 8.591708 30 C 10.654143 9.605418 7.389956 6.553687 7.259883 31 C 14.329745 13.190652 10.994033 10.223157 10.970335 32 H 1.081173 3.129954 4.442465 5.183449 4.664543 33 H 3.146925 1.079685 2.844927 3.319757 3.995565 34 H 4.166145 3.410491 3.750500 2.778513 2.175509 35 H 5.465409 6.303881 6.126133 5.453638 3.887031 36 H 5.844414 5.216260 2.929165 2.194594 2.681413 37 H 9.652199 7.950241 6.550653 5.687370 6.848647 38 H 11.414587 9.842038 8.106341 7.327739 8.435939 39 H 13.574109 12.126557 10.201668 9.434457 10.423358 40 H 12.384023 11.522726 9.203758 8.424548 8.954225 41 H 9.943532 9.059947 6.781313 5.941316 6.503980 42 H 3.745280 3.338282 1.087997 2.179729 2.842736 43 H 4.130038 2.792132 1.093017 2.155119 3.473736 16 17 18 19 20 16 C 0.000000 17 C 1.389142 0.000000 18 C 2.433450 1.400647 0.000000 19 C 2.764152 2.373734 1.375000 0.000000 20 C 2.405787 2.751152 2.398092 1.364881 0.000000 21 C 3.575517 4.728159 5.031196 4.288444 3.005926 22 C 4.543837 5.742760 6.166693 5.527370 4.315350 23 C 6.511292 7.739109 8.340598 7.852742 6.699927 24 C 6.614815 7.742285 8.116446 7.464159 6.339815 25 C 7.920799 8.966091 9.222018 8.507264 7.450365 26 C 9.072193 10.162125 10.507369 9.845725 8.770783 27 C 10.295283 11.326004 11.582262 10.877458 9.853782 28 C 10.506008 11.431124 11.521374 10.737565 9.798442 29 C 9.536830 10.389314 10.368240 9.529772 8.641281 30 C 8.206128 9.112090 9.159005 8.340917 7.390080 31 C 11.865762 12.745382 12.775003 11.971442 11.081047 32 H 4.606957 4.666321 4.863489 4.863088 4.746321 33 H 3.999167 5.087144 6.027675 5.971133 5.070177 34 H 1.083437 2.131622 3.400995 3.845799 3.402200 35 H 3.403008 2.150742 1.089305 2.173739 3.397934 36 H 3.972052 4.908949 4.903728 3.932187 2.699933 37 H 7.371857 8.605431 9.285064 8.866004 7.729919 38 H 9.135566 10.296595 10.774822 10.189468 9.069698 39 H 11.195899 12.255685 12.569670 11.897505 10.857662 40 H 9.934544 10.684343 10.525194 9.634974 8.841537 41 H 7.505913 8.335069 8.271577 7.397013 6.494920 42 H 4.045988 4.999362 5.092645 4.170817 2.932166 43 H 4.381006 5.608843 6.100215 5.447953 4.168426 21 22 23 24 25 21 C 0.000000 22 C 1.385818 0.000000 23 C 3.805248 2.434106 0.000000 24 C 3.533148 2.225809 1.397186 0.000000 25 C 4.805034 3.603072 2.547147 1.469799 0.000000 26 C 6.020454 4.728819 3.021437 2.507285 1.401868 27 C 7.217974 5.985878 4.404491 3.776971 2.422610 28 C 7.412257 6.328886 5.211897 4.264908 2.795334 29 C 6.469763 5.545093 4.960156 3.756535 2.422497 30 C 5.104804 4.160346 3.783239 2.477291 1.402484 31 C 8.791424 7.742847 6.616537 5.694919 4.225364 32 H 6.491315 7.728376 9.826188 9.943165 11.274283 33 H 4.646598 5.302868 6.694159 7.278620 8.729103 34 H 3.892860 4.637198 6.312474 6.643139 8.014337 35 H 6.067420 7.167227 9.297243 9.041107 10.089271 36 H 1.084476 2.091684 4.468787 3.871681 4.921254 37 H 4.853943 3.498167 1.081892 2.231627 2.932484 38 H 6.199059 4.841400 2.721720 2.743179 2.165926 39 H 8.154389 6.877778 5.065428 4.656084 3.408260 40 H 6.954467 6.189334 5.905654 4.627043 3.408387 41 H 4.474058 3.767521 4.051570 2.664783 2.148412 42 H 2.695549 3.876103 6.074451 5.883879 7.075285 43 H 2.827547 3.534162 5.248335 5.439793 6.761424 26 27 28 29 30 26 C 0.000000 27 C 1.386537 0.000000 28 C 2.411007 1.401843 0.000000 29 C 2.792611 2.430053 1.402162 0.000000 30 C 2.418781 2.792926 2.411083 1.386035 0.000000 31 C 3.717374 2.450615 1.430032 2.452956 3.718649 32 H 12.421802 13.663827 13.865756 12.853646 11.529568 33 H 9.584318 10.940526 11.499521 10.804825 9.430485 34 H 9.054824 10.333162 10.681813 9.823634 8.472014 35 H 11.379588 12.410711 12.290691 11.112198 9.954841 36 H 6.241414 7.312169 7.303805 6.217649 4.921586 37 H 2.890963 4.220147 5.258362 5.289767 4.299574 38 H 1.085373 2.132944 3.388546 3.877819 3.408743 39 H 2.151159 1.085055 2.157412 3.411326 3.877939 40 H 3.877750 3.411281 2.157619 1.085171 2.150779 41 H 3.397128 3.877565 3.399294 2.149713 1.084738 42 H 8.240206 9.396355 9.540756 8.558955 7.276364 43 H 7.725056 8.988806 9.391456 8.621890 7.297645 31 32 33 34 35 31 C 0.000000 32 H 15.220168 0.000000 33 H 12.921195 4.162244 0.000000 34 H 12.068952 4.887653 3.508802 0.000000 35 H 13.502764 5.446482 6.991502 4.274267 0.000000 36 H 8.619916 6.651056 5.425665 4.526317 5.885094 37 H 6.590065 10.690661 7.325222 7.066046 10.227992 38 H 4.581494 12.432250 9.306448 8.992641 11.680626 39 H 2.669573 14.557888 11.662001 11.168222 13.404884 40 H 2.673007 13.187425 11.436754 10.321094 11.205562 41 H 4.599610 10.769375 8.994556 7.884399 9.045762 42 H 10.864885 4.587599 3.835216 4.497624 6.126850 43 H 10.769762 5.159614 2.782047 4.403083 7.179231 36 37 38 39 40 36 H 0.000000 37 H 5.548321 0.000000 38 H 6.589880 2.238184 0.000000 39 H 8.311924 4.673008 2.460007 0.000000 40 H 6.547602 6.312906 4.962913 4.304240 0.000000 41 H 4.118891 4.776877 4.300898 4.962598 2.486540 42 H 2.698782 7.050975 8.376807 10.310064 8.927485 43 H 3.402366 6.076814 7.636175 9.787462 9.186109 41 42 43 41 H 0.000000 42 H 6.576693 0.000000 43 H 6.823118 1.785302 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407408 0.0578703 0.0550301 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4639571966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4190175837 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000247 -0.000293 0.000372 Rot= 1.000000 0.000010 0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2313 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680772 A.U. after 9 cycles NFock= 9 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 0.000037947 0.000023201 0.000009714 2 9 -0.000004718 -0.000010495 -0.000011045 3 9 -0.000006147 -0.000008315 -0.000010380 4 8 -0.000016481 0.000008028 0.000023527 5 1 0.000018946 0.000003197 -0.000008627 6 7 0.000014147 0.000047149 -0.000019610 7 7 0.000027873 -0.000075337 -0.000029220 8 7 -0.000000915 -0.000022474 0.000044089 9 7 0.000023570 0.000009963 0.000021283 10 7 0.000015480 0.000000333 0.000010569 11 6 -0.000015454 0.000051744 -0.000098769 12 6 -0.000007396 0.000009343 0.000072745 13 6 -0.000013637 -0.000008497 0.000010459 14 6 -0.000005930 0.000010193 0.000014902 15 6 -0.000003999 -0.000011191 0.000015208 16 6 0.000015285 0.000012387 -0.000000775 17 6 -0.000005140 0.000014838 0.000007417 18 6 -0.000003683 -0.000020402 0.000002732 19 6 0.000003820 0.000022665 -0.000000495 20 6 0.000000181 -0.000005848 0.000021893 21 6 -0.000009155 -0.000026924 -0.000016929 22 6 -0.000031992 -0.000016131 -0.000030343 23 6 -0.000033376 -0.000001928 -0.000035640 24 6 0.000009179 0.000009264 0.000027056 25 6 -0.000001687 0.000007510 -0.000000565 26 6 0.000006778 -0.000003075 -0.000021865 27 6 -0.000005168 0.000017870 0.000019690 28 6 0.000019037 -0.000014028 -0.000003201 29 6 -0.000005472 0.000007585 0.000019224 30 6 0.000007621 -0.000030165 -0.000017410 31 6 -0.000031749 0.000003466 -0.000008067 32 1 0.000002379 0.000004024 -0.000014402 33 1 -0.000002406 0.000001158 0.000014868 34 1 -0.000007694 -0.000001473 -0.000004803 35 1 -0.000001489 -0.000004996 -0.000000039 36 1 0.000004834 0.000004353 -0.000001087 37 1 -0.000001794 -0.000006478 0.000001680 38 1 0.000001583 -0.000000417 -0.000001764 39 1 0.000001145 0.000002146 0.000000471 40 1 0.000001101 -0.000003405 0.000001708 41 1 0.000000462 0.000001237 -0.000003995 42 1 0.000005939 -0.000004101 -0.000011406 43 1 -0.000001826 0.000004023 0.000011200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098769 RMS 0.000020001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085518 RMS 0.000015637 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= -1.95D-07 DEPred=-4.20D-07 R= 4.63D-01 Trust test= 4.63D-01 RLast= 7.42D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00523 0.00697 0.00921 0.01161 0.01189 Eigenvalues --- 0.01285 0.01527 0.01580 0.01684 0.01758 Eigenvalues --- 0.01791 0.01830 0.01863 0.02026 0.02062 Eigenvalues --- 0.02065 0.02112 0.02125 0.02132 0.02156 Eigenvalues --- 0.02167 0.02167 0.02180 0.02197 0.02200 Eigenvalues --- 0.02206 0.02218 0.02248 0.02252 0.02326 Eigenvalues --- 0.02422 0.02453 0.02498 0.02523 0.02822 Eigenvalues --- 0.03244 0.05300 0.05487 0.06202 0.07229 Eigenvalues --- 0.07922 0.08060 0.09233 0.12561 0.13597 Eigenvalues --- 0.15617 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16016 0.16155 Eigenvalues --- 0.16303 0.17127 0.20341 0.22032 0.22195 Eigenvalues --- 0.22942 0.23143 0.23393 0.23562 0.23699 Eigenvalues --- 0.23711 0.24039 0.24801 0.24926 0.24980 Eigenvalues --- 0.24992 0.25019 0.25381 0.25851 0.25970 Eigenvalues --- 0.27081 0.27788 0.29377 0.31979 0.33930 Eigenvalues --- 0.34391 0.34687 0.34887 0.35060 0.35227 Eigenvalues --- 0.35286 0.35308 0.35382 0.35523 0.35699 Eigenvalues --- 0.35747 0.35771 0.35937 0.36115 0.36510 Eigenvalues --- 0.40415 0.41006 0.41497 0.41673 0.42306 Eigenvalues --- 0.42573 0.43797 0.44367 0.45333 0.45482 Eigenvalues --- 0.45839 0.46512 0.46654 0.46688 0.48001 Eigenvalues --- 0.48534 0.49549 0.51288 0.51550 0.52257 Eigenvalues --- 0.52961 0.53921 0.54361 0.56008 0.56311 Eigenvalues --- 0.60096 0.68589 1.26143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.86158904D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97549 0.39861 -0.12204 -0.18334 -0.05637 RFO-DIIS coefs: -0.01235 Iteration 1 RMS(Cart)= 0.00086091 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36521 -0.00002 0.00009 -0.00012 -0.00004 3.36517 R2 3.20383 -0.00001 0.00007 -0.00012 -0.00005 3.20378 R3 2.54116 0.00001 -0.00010 0.00012 0.00001 2.54117 R4 2.57896 -0.00001 0.00001 0.00005 0.00005 2.57901 R5 1.82668 -0.00002 0.00005 -0.00009 -0.00004 1.82664 R6 2.66994 -0.00001 0.00019 -0.00017 0.00001 2.66995 R7 2.56922 -0.00001 -0.00001 0.00000 -0.00001 2.56921 R8 2.49151 0.00009 -0.00007 0.00014 0.00007 2.49158 R9 2.55386 0.00005 0.00002 0.00001 0.00003 2.55389 R10 2.49431 0.00001 -0.00001 0.00003 0.00002 2.49433 R11 2.54737 -0.00004 0.00004 -0.00008 -0.00004 2.54733 R12 2.71664 0.00003 -0.00006 0.00011 0.00005 2.71669 R13 2.53036 0.00002 -0.00005 0.00010 0.00006 2.53042 R14 2.53827 0.00001 -0.00004 0.00003 -0.00001 2.53826 R15 2.19710 0.00001 -0.00000 0.00001 0.00000 2.19710 R16 2.04312 0.00001 -0.00001 0.00002 0.00002 2.04314 R17 2.04031 0.00001 0.00001 -0.00001 0.00000 2.04031 R18 2.92429 0.00002 -0.00003 0.00004 0.00001 2.92429 R19 2.05602 -0.00000 0.00003 -0.00004 -0.00001 2.05600 R20 2.06550 0.00000 -0.00001 0.00001 0.00000 2.06551 R21 2.96095 -0.00001 -0.00003 -0.00009 -0.00012 2.96083 R22 2.78443 -0.00003 0.00004 -0.00006 -0.00002 2.78441 R23 2.64056 -0.00000 0.00002 -0.00001 0.00000 2.64056 R24 2.63713 -0.00001 0.00006 -0.00007 -0.00001 2.63712 R25 2.62510 -0.00000 0.00002 -0.00003 -0.00000 2.62510 R26 2.04740 0.00000 0.00002 -0.00001 0.00001 2.04741 R27 2.64684 -0.00001 0.00006 -0.00007 -0.00001 2.64682 R28 2.59837 0.00001 -0.00009 0.00014 0.00005 2.59843 R29 2.05849 -0.00000 0.00001 -0.00001 -0.00000 2.05848 R30 2.57925 0.00001 -0.00007 0.00009 0.00002 2.57927 R31 2.61882 -0.00002 -0.00007 0.00004 -0.00002 2.61879 R32 2.04936 0.00000 -0.00001 0.00002 0.00001 2.04937 R33 2.64030 0.00001 -0.00002 0.00006 0.00004 2.64034 R34 2.04448 0.00001 -0.00001 0.00002 0.00001 2.04449 R35 2.77752 -0.00001 0.00001 -0.00002 -0.00001 2.77751 R36 2.64915 -0.00001 0.00000 -0.00001 -0.00001 2.64914 R37 2.65031 -0.00002 0.00005 -0.00007 -0.00002 2.65029 R38 2.62017 0.00002 -0.00005 0.00008 0.00003 2.62021 R39 2.05106 0.00000 0.00001 -0.00002 -0.00001 2.05105 R40 2.64910 -0.00001 0.00003 -0.00005 -0.00001 2.64909 R41 2.05046 -0.00000 0.00001 -0.00002 -0.00001 2.05045 R42 2.64970 -0.00000 0.00001 -0.00001 -0.00000 2.64970 R43 2.70237 0.00001 -0.00003 0.00003 0.00000 2.70237 R44 2.61923 0.00002 -0.00005 0.00007 0.00002 2.61925 R45 2.05068 -0.00000 0.00002 -0.00002 -0.00001 2.05067 R46 2.04986 0.00000 -0.00000 0.00001 0.00000 2.04986 A1 1.55081 0.00000 -0.00007 0.00009 0.00002 1.55082 A2 1.89464 0.00000 -0.00009 0.00010 0.00000 1.89464 A3 1.78646 0.00004 0.00004 0.00004 0.00009 1.78655 A4 1.78340 0.00008 -0.00001 0.00017 0.00016 1.78356 A5 1.91625 -0.00004 0.00001 -0.00010 -0.00009 1.91616 A6 2.10526 0.00005 -0.00007 0.00018 0.00011 2.10537 A7 2.25170 -0.00001 0.00009 -0.00007 0.00002 2.25171 A8 1.95765 -0.00001 -0.00005 0.00006 0.00001 1.95766 A9 2.01289 -0.00008 -0.00001 -0.00015 -0.00016 2.01273 A10 2.14999 0.00004 0.00002 0.00005 0.00007 2.15006 A11 2.12028 0.00004 -0.00001 0.00010 0.00009 2.12037 A12 1.92564 -0.00000 -0.00003 0.00004 0.00001 1.92565 A13 2.21838 0.00002 -0.00002 0.00006 0.00005 2.21842 A14 2.13917 -0.00001 0.00005 -0.00010 -0.00005 2.13911 A15 1.93337 0.00002 -0.00006 0.00009 0.00004 1.93341 A16 1.87950 -0.00001 0.00011 -0.00018 -0.00006 1.87944 A17 1.91882 -0.00000 -0.00008 0.00013 0.00005 1.91887 A18 1.92656 0.00001 0.00000 0.00001 0.00001 1.92656 A19 1.88802 -0.00002 0.00001 -0.00001 -0.00001 1.88801 A20 1.91781 0.00000 0.00001 -0.00004 -0.00003 1.91779 A21 1.82896 -0.00001 0.00002 -0.00001 0.00001 1.82897 A22 1.94804 0.00001 0.00008 -0.00007 0.00001 1.94805 A23 1.96003 -0.00001 -0.00029 0.00019 -0.00011 1.95993 A24 1.90282 0.00001 0.00002 0.00003 0.00006 1.90287 A25 1.95964 0.00001 0.00011 -0.00007 0.00003 1.95967 A26 1.86526 -0.00001 0.00008 -0.00007 0.00000 1.86526 A27 2.08474 0.00001 0.00004 0.00000 0.00005 2.08478 A28 2.11680 -0.00001 -0.00000 0.00001 0.00001 2.11681 A29 2.07610 -0.00000 -0.00005 0.00001 -0.00004 2.07606 A30 2.08075 0.00001 0.00005 -0.00003 0.00002 2.08077 A31 2.13008 0.00001 0.00003 0.00003 0.00005 2.13013 A32 2.06972 -0.00001 -0.00009 0.00003 -0.00006 2.06965 A33 2.07050 -0.00000 0.00001 -0.00002 -0.00001 2.07049 A34 2.09148 0.00000 0.00001 0.00002 0.00003 2.09151 A35 2.11964 -0.00000 -0.00002 0.00000 -0.00001 2.11963 A36 2.05182 0.00001 -0.00008 0.00014 0.00006 2.05188 A37 2.07616 -0.00001 0.00006 -0.00011 -0.00005 2.07611 A38 2.15330 0.00000 0.00002 -0.00002 -0.00001 2.15330 A39 2.13191 -0.00001 0.00014 -0.00026 -0.00011 2.13180 A40 2.06813 -0.00000 0.00003 -0.00009 -0.00006 2.06806 A41 2.11251 0.00000 0.00002 -0.00006 -0.00004 2.11247 A42 2.10095 0.00000 -0.00005 0.00014 0.00009 2.10104 A43 2.22457 -0.00004 -0.00018 0.00014 -0.00004 2.22453 A44 2.04844 0.00002 0.00018 -0.00017 0.00001 2.04845 A45 2.01017 0.00002 -0.00000 0.00003 0.00002 2.01019 A46 1.96594 0.00001 0.00007 -0.00008 -0.00001 1.96593 A47 2.19467 -0.00004 -0.00006 0.00004 -0.00002 2.19465 A48 2.12128 0.00003 -0.00001 0.00004 0.00003 2.12131 A49 1.94708 0.00001 0.00001 0.00001 0.00002 1.94710 A50 2.10345 -0.00000 0.00004 -0.00003 0.00001 2.10345 A51 2.23246 -0.00000 -0.00004 0.00002 -0.00002 2.23244 A52 2.00320 -0.00001 0.00005 -0.00008 -0.00003 2.00317 A53 2.09231 0.00000 -0.00003 0.00006 0.00003 2.09234 A54 2.18754 0.00000 -0.00003 0.00002 -0.00001 2.18754 A55 2.12278 0.00001 -0.00000 0.00002 0.00002 2.12280 A56 2.07998 -0.00001 0.00001 -0.00003 -0.00002 2.07997 A57 2.08042 0.00000 -0.00001 0.00001 0.00000 2.08042 A58 2.10559 -0.00000 0.00001 -0.00001 -0.00000 2.10559 A59 2.10445 -0.00000 -0.00000 0.00000 -0.00000 2.10445 A60 2.07305 0.00000 -0.00000 0.00001 0.00000 2.07305 A61 2.08894 0.00000 0.00001 -0.00001 -0.00000 2.08894 A62 2.10332 0.00000 -0.00001 0.00002 0.00001 2.10332 A63 2.09092 -0.00000 -0.00000 -0.00000 -0.00001 2.09091 A64 2.09684 -0.00000 -0.00002 0.00002 -0.00000 2.09684 A65 2.09171 0.00000 0.00001 -0.00001 0.00000 2.09171 A66 2.09463 -0.00000 0.00001 -0.00001 0.00000 2.09463 A67 2.08927 0.00000 0.00002 -0.00002 -0.00000 2.08927 A68 2.09064 -0.00000 -0.00001 0.00001 -0.00001 2.09063 A69 2.10328 0.00000 -0.00001 0.00001 0.00001 2.10328 A70 2.10528 0.00000 -0.00001 0.00001 0.00000 2.10529 A71 2.07580 -0.00000 -0.00001 -0.00000 -0.00001 2.07579 A72 2.10210 0.00000 0.00001 -0.00001 0.00000 2.10211 A73 3.14056 -0.00001 -0.00015 0.00002 -0.00013 3.14042 A74 3.14064 0.00003 0.00017 0.00072 0.00089 3.14153 D1 -0.00646 0.00002 0.00046 0.00017 0.00063 -0.00583 D2 3.08101 0.00002 0.00030 0.00025 0.00055 3.08157 D3 -0.00134 -0.00002 -0.00050 -0.00010 -0.00060 -0.00194 D4 3.12023 -0.00001 -0.00021 -0.00000 -0.00021 3.12002 D5 -2.88729 0.00000 0.00074 0.00023 0.00097 -2.88632 D6 -0.83032 0.00002 0.00082 0.00023 0.00105 -0.82927 D7 1.26400 -0.00000 0.00077 0.00022 0.00099 1.26498 D8 0.00415 0.00001 0.00004 0.00017 0.00021 0.00435 D9 3.13757 -0.00000 -0.00001 -0.00004 -0.00005 3.13752 D10 -0.01255 -0.00000 0.00003 -0.00009 -0.00006 -0.01261 D11 3.12814 -0.00000 -0.00011 0.00001 -0.00010 3.12804 D12 -0.01332 0.00001 0.00010 0.00010 0.00020 -0.01312 D13 -3.01673 0.00001 -0.00007 0.00004 -0.00003 -3.01676 D14 0.00568 -0.00001 -0.00009 -0.00017 -0.00025 0.00543 D15 -3.12790 0.00000 -0.00004 0.00003 -0.00000 -3.12790 D16 0.01718 -0.00000 -0.00009 -0.00000 -0.00009 0.01709 D17 -3.12356 -0.00000 0.00005 -0.00010 -0.00005 -3.12361 D18 3.00562 0.00000 0.00009 0.00008 0.00017 3.00579 D19 -0.13512 0.00000 0.00022 -0.00001 0.00021 -0.13491 D20 1.73448 0.00001 0.00037 0.00002 0.00040 1.73487 D21 -0.37381 -0.00000 0.00033 0.00007 0.00041 -0.37340 D22 -2.46293 0.00000 0.00029 0.00015 0.00045 -2.46249 D23 -1.23953 0.00001 0.00017 -0.00005 0.00013 -1.23940 D24 2.93538 -0.00000 0.00014 0.00000 0.00014 2.93551 D25 0.84625 0.00000 0.00010 0.00008 0.00018 0.84643 D26 0.01273 -0.00002 -0.00029 -0.00018 -0.00047 0.01226 D27 -3.07733 -0.00001 -0.00013 -0.00026 -0.00040 -3.07773 D28 -0.01410 0.00000 -0.00010 0.00011 0.00000 -0.01409 D29 -3.13914 0.00001 0.00006 0.00009 0.00015 -3.13899 D30 1.20807 -0.00000 -0.00074 0.00005 -0.00068 1.20738 D31 -0.87946 -0.00001 -0.00085 0.00012 -0.00073 -0.88019 D32 -2.94296 -0.00001 -0.00102 0.00024 -0.00079 -2.94375 D33 -2.99497 0.00000 -0.00063 -0.00010 -0.00073 -2.99570 D34 1.20069 -0.00001 -0.00074 -0.00004 -0.00078 1.19991 D35 -0.86281 -0.00001 -0.00092 0.00008 -0.00084 -0.86365 D36 -0.89611 -0.00000 -0.00061 -0.00016 -0.00077 -0.89688 D37 -2.98364 -0.00001 -0.00072 -0.00009 -0.00081 -2.98445 D38 1.23604 -0.00001 -0.00090 0.00002 -0.00087 1.23517 D39 -0.08951 -0.00001 -0.00009 -0.00012 -0.00021 -0.08972 D40 -3.11695 -0.00001 0.00007 -0.00037 -0.00030 -3.11725 D41 1.92255 -0.00001 -0.00001 -0.00015 -0.00015 1.92240 D42 -1.10488 -0.00001 0.00015 -0.00040 -0.00025 -1.10513 D43 -2.23874 0.00001 0.00018 -0.00026 -0.00008 -2.23882 D44 1.01701 0.00001 0.00033 -0.00051 -0.00018 1.01683 D45 0.12907 -0.00001 -0.00033 -0.00013 -0.00046 0.12861 D46 -3.00612 -0.00001 -0.00023 -0.00015 -0.00038 -3.00650 D47 -1.92678 0.00000 -0.00023 -0.00019 -0.00042 -1.92720 D48 1.22122 0.00000 -0.00012 -0.00022 -0.00034 1.22088 D49 2.27083 -0.00001 -0.00037 -0.00014 -0.00051 2.27032 D50 -0.86436 -0.00001 -0.00026 -0.00016 -0.00043 -0.86479 D51 -3.05725 -0.00000 0.00011 -0.00028 -0.00017 -3.05741 D52 0.00516 -0.00000 -0.00022 0.00015 -0.00007 0.00509 D53 -0.02714 -0.00000 -0.00003 -0.00003 -0.00007 -0.02721 D54 3.03527 0.00000 -0.00037 0.00040 0.00003 3.03530 D55 0.02740 0.00001 -0.00010 0.00035 0.00025 0.02765 D56 3.10876 0.00000 -0.00004 0.00017 0.00014 3.10890 D57 -3.00059 0.00000 0.00005 0.00010 0.00015 -3.00044 D58 0.08077 0.00000 0.00011 -0.00008 0.00004 0.08081 D59 3.14000 -0.00000 -0.00014 0.00018 0.00005 3.14004 D60 -0.06163 0.00000 -0.00003 0.00009 0.00005 -0.06157 D61 0.07484 -0.00000 0.00018 -0.00024 -0.00005 0.07478 D62 -3.12679 -0.00000 0.00029 -0.00033 -0.00005 -3.12683 D63 -3.10687 0.00000 0.00012 -0.00011 0.00001 -3.10686 D64 0.09864 0.00000 0.00012 -0.00014 -0.00002 0.09862 D65 0.09546 0.00000 0.00002 -0.00001 0.00001 0.09547 D66 -2.98221 -0.00000 0.00001 -0.00004 -0.00003 -2.98224 D67 -0.04113 -0.00000 0.00006 -0.00011 -0.00005 -0.04118 D68 3.03349 -0.00000 0.00007 -0.00008 -0.00001 3.03348 D69 3.03341 -0.00000 -0.00007 -0.00003 -0.00010 3.03331 D70 -0.04640 0.00000 -0.00013 0.00015 0.00002 -0.04638 D71 0.07528 0.00000 0.00009 -0.00014 -0.00005 0.07523 D72 -3.12492 -0.00001 -0.00007 -0.00005 -0.00013 -3.12505 D73 -3.07260 -0.00000 -0.00001 -0.00012 -0.00013 -3.07273 D74 0.01038 -0.00001 -0.00018 -0.00003 -0.00021 0.01017 D75 0.00904 0.00002 0.00046 0.00003 0.00049 0.00952 D76 3.13304 0.00001 0.00028 0.00004 0.00033 3.13337 D77 -3.11069 0.00000 0.00015 -0.00009 0.00006 -3.11063 D78 0.01331 -0.00000 -0.00003 -0.00007 -0.00010 0.01322 D79 -2.97213 0.00000 -0.00004 0.00022 0.00018 -2.97195 D80 0.16755 0.00000 0.00001 0.00015 0.00016 0.16771 D81 0.18788 0.00001 0.00014 0.00021 0.00035 0.18823 D82 -2.95563 0.00001 0.00019 0.00013 0.00033 -2.95530 D83 -3.13664 0.00000 0.00004 -0.00005 -0.00001 -3.13665 D84 0.01975 0.00000 0.00006 -0.00005 0.00001 0.01976 D85 0.00687 0.00000 -0.00001 0.00003 0.00001 0.00688 D86 -3.11993 0.00000 0.00001 0.00002 0.00003 -3.11990 D87 3.13701 -0.00000 -0.00004 0.00004 0.00000 3.13702 D88 -0.00297 -0.00000 -0.00005 0.00007 0.00002 -0.00295 D89 -0.00644 -0.00000 0.00001 -0.00003 -0.00002 -0.00646 D90 3.13676 -0.00000 -0.00000 -0.00000 -0.00001 3.13675 D91 -0.00242 0.00000 0.00001 -0.00000 0.00001 -0.00241 D92 -3.13886 0.00000 -0.00000 0.00000 0.00000 -3.13885 D93 3.12464 0.00000 -0.00001 -0.00000 -0.00001 3.12463 D94 -0.01180 -0.00000 -0.00002 0.00001 -0.00001 -0.01181 D95 -0.00254 -0.00000 -0.00001 -0.00001 -0.00002 -0.00256 D96 3.14152 -0.00000 -0.00004 0.00000 -0.00003 3.14149 D97 3.13394 -0.00000 0.00000 -0.00002 -0.00002 3.13392 D98 -0.00519 -0.00000 -0.00002 -0.00000 -0.00003 -0.00522 D99 0.00295 0.00000 0.00001 0.00000 0.00001 0.00297 D100 -3.14027 0.00000 -0.00000 0.00002 0.00001 -3.14026 D101 -3.14111 0.00000 0.00004 -0.00001 0.00002 -3.14108 D102 -0.00115 0.00000 0.00002 0.00000 0.00002 -0.00112 D103 0.00158 0.00000 -0.00001 0.00002 0.00001 0.00159 D104 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 D105 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13836 D106 0.00159 -0.00000 0.00002 -0.00003 -0.00001 0.00158 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004171 0.000006 NO RMS Displacement 0.000861 0.000004 NO Predicted change in Energy=-1.422738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190324 5.322023 7.767200 2 9 0 -0.085963 7.407978 1.298175 3 9 0 3.017749 10.138675 4.855012 4 8 0 2.703127 5.902541 5.079535 5 1 0 1.750675 5.741769 5.043058 6 7 0 4.799403 6.207727 1.523877 7 7 0 4.795074 8.213912 2.573109 8 7 0 4.681570 7.207152 3.467534 9 7 0 1.887782 7.703684 8.785095 10 7 0 -0.105492 9.175967 15.969915 11 6 0 4.866077 7.562232 1.427454 12 6 0 4.673454 6.023112 2.823286 13 6 0 4.421401 7.484918 4.853852 14 6 0 2.920541 7.295011 5.179456 15 6 0 2.066416 8.089079 4.133126 16 6 0 1.310933 7.388367 3.189324 17 6 0 0.636065 8.094320 2.201450 18 6 0 0.636878 9.494691 2.174117 19 6 0 1.424140 10.148561 3.092472 20 6 0 2.147911 9.478822 4.036152 21 6 0 2.566280 7.822112 6.509007 22 6 0 2.206397 7.097757 7.634285 23 6 0 1.756805 5.482002 9.398377 24 6 0 1.646317 6.824053 9.771044 25 6 0 1.277374 7.307112 11.109265 26 6 0 1.213271 6.442690 12.211032 27 6 0 0.857193 6.919340 13.463448 28 6 0 0.561176 8.279366 13.630321 29 6 0 0.627968 9.153832 12.536289 30 6 0 0.984506 8.666898 11.288532 31 6 0 0.193425 8.774594 14.920478 32 1 0 4.977524 8.083861 0.487009 33 1 0 4.574420 5.080683 3.340723 34 1 0 1.291035 6.305561 3.158011 35 1 0 -0.023343 10.008878 1.476764 36 1 0 2.578088 8.898857 6.637761 37 1 0 1.583709 4.606051 10.009316 38 1 0 1.454914 5.390212 12.101827 39 1 0 0.810706 6.248872 14.315299 40 1 0 0.398836 10.205780 12.672268 41 1 0 1.039863 9.332750 10.433991 42 1 0 4.724242 8.511779 5.047664 43 1 0 4.996230 6.802420 5.485089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168052 0.000000 3 F 5.689078 5.453515 0.000000 4 O 2.797054 4.933969 4.253732 0.000000 5 H 2.791134 4.491508 4.579697 0.966614 0.000000 6 N 6.824284 5.035707 5.451890 4.138866 4.679369 7 N 6.490480 5.108768 3.474289 4.000106 4.634707 8 N 5.314805 5.241739 3.645165 2.866146 3.635900 9 N 2.607671 7.748359 4.759365 4.200009 4.227381 10 N 9.349234 14.777892 11.585443 11.713412 11.603244 11 C 7.236751 4.956129 4.669318 4.557480 5.108072 12 C 5.576715 5.186122 4.879255 2.997897 3.680920 13 C 4.259508 5.741523 3.002111 2.346767 3.194862 14 C 3.335013 4.910822 2.863763 1.412879 1.949295 15 C 4.569294 3.624028 2.372130 2.466179 2.537230 16 C 5.099025 2.351202 3.640320 2.778269 2.518132 17 C 6.409284 1.344729 4.110134 4.166535 3.853776 18 C 7.148911 2.375742 3.642864 5.061065 4.853431 19 C 6.762809 3.607036 2.376181 4.859312 4.830241 20 C 5.585829 4.095743 1.364755 3.766523 3.890658 21 C 2.823975 5.861627 2.882011 2.397263 2.672460 22 C 1.780773 6.745179 4.198790 2.863918 2.959872 23 C 1.695367 8.527511 6.626971 4.441258 4.363064 24 C 2.562699 8.667830 6.085632 4.896559 4.851400 25 C 3.992925 9.905874 7.082537 6.353207 6.282769 26 C 4.685955 11.032236 8.427780 7.305456 7.222185 27 C 6.064313 12.211559 9.441254 8.644730 8.549149 28 C 6.765810 12.379819 9.300421 9.129797 9.033017 29 C 6.314105 11.395302 8.104504 8.395258 8.309703 30 C 5.004194 10.126105 6.905822 7.010490 6.938973 31 C 8.190069 13.693532 10.542823 10.554215 10.449234 32 H 8.270273 5.172399 5.209840 5.569769 6.054381 33 H 5.033474 5.595308 5.504505 2.683404 3.362813 34 H 4.797988 2.563286 4.533665 2.418405 2.020528 35 H 8.150860 2.607777 4.547268 6.105375 5.837278 36 H 3.770906 6.150696 2.215546 3.379588 3.632478 37 H 2.430573 9.301751 7.696314 5.218882 5.097201 38 H 4.397097 11.097953 8.803787 7.150741 7.073704 39 H 6.755737 13.099353 10.464159 9.434009 9.333549 40 H 7.149839 11.723170 8.244556 9.026474 8.942020 41 H 4.951895 9.404008 5.973823 6.572898 6.516331 42 H 4.898078 6.197994 2.365592 3.300613 4.063875 43 H 3.908032 6.612536 3.929629 2.496513 3.442964 6 7 8 9 10 6 N 0.000000 7 N 2.263997 0.000000 8 N 2.188729 1.351460 0.000000 9 N 7.964967 6.877605 6.027292 0.000000 10 N 15.542086 14.297395 13.531509 7.600158 0.000000 11 C 1.359568 1.319944 2.078954 7.938836 15.453278 12 C 1.318488 2.208389 1.347988 6.791719 14.339200 13 C 3.586480 2.423397 1.437610 4.682067 12.121025 14 C 4.251537 3.339357 2.457565 3.772828 11.363488 15 C 4.221005 3.145602 2.838986 4.671323 12.083381 16 C 4.041911 3.633247 3.386950 5.634255 12.982499 17 C 4.620792 4.177295 4.330837 6.712955 13.830780 18 C 5.343553 4.369232 4.823412 6.962578 13.819433 19 C 5.420614 3.921199 4.404931 6.212756 13.004393 20 C 4.903263 3.278409 3.450107 5.076538 12.148425 21 C 5.696016 4.540080 3.755421 2.378016 9.923712 22 C 6.697232 5.793320 4.847707 1.339039 8.896433 23 C 8.473006 7.954791 6.834128 2.308494 7.765219 24 C 8.850851 7.978512 7.006695 1.343188 6.857575 25 C 10.270978 9.276986 8.366278 2.435495 5.388029 26 C 11.275231 10.433413 9.437281 3.712428 4.831059 27 C 12.593680 11.652567 10.706400 4.854307 3.507350 28 C 12.993084 11.840276 11.018600 5.056433 2.592689 29 C 12.138930 10.840350 10.122430 4.214442 3.511159 30 C 10.767982 9.522827 8.773093 2.830351 4.833487 31 C 14.396970 13.188900 12.400414 6.454504 1.162656 32 H 2.150976 2.098097 3.120855 8.862802 16.332486 33 H 2.149831 3.233425 2.132939 6.613573 14.077266 34 H 3.871513 4.032643 3.521988 5.828801 13.203575 35 H 6.140834 5.257473 5.826581 7.897975 14.517297 36 H 6.190979 4.680339 4.163754 2.552646 9.714293 37 H 9.214594 8.867170 7.691384 3.344624 7.698458 38 H 11.124161 10.484580 9.394871 4.066969 5.632842 39 H 13.398950 12.554505 11.557504 5.818911 3.484976 40 H 12.634716 11.193189 10.585874 4.856703 3.491322 41 H 10.163171 8.783330 8.143202 2.468134 5.655339 42 H 4.210864 2.493425 2.049558 4.760978 11.960896 43 H 4.010436 3.242283 2.081669 4.622204 11.899280 11 12 13 14 15 11 C 0.000000 12 C 2.086706 0.000000 13 C 3.455997 2.514678 0.000000 14 C 4.234860 3.200308 1.547470 0.000000 15 C 3.928909 3.574989 2.535826 1.566806 0.000000 16 C 3.971582 3.647526 3.529162 2.561284 1.397323 17 C 4.333035 4.580076 4.662122 3.837479 2.403602 18 C 4.709356 5.363509 5.053987 4.368727 2.803041 19 C 4.616093 5.258311 4.379615 3.838941 2.395192 20 C 4.226943 4.448746 3.132577 2.583240 1.395504 21 C 5.583796 4.610978 2.508926 1.473445 2.442529 22 C 6.768632 5.512435 3.575883 2.564195 3.641487 23 C 8.805143 7.213284 5.635996 4.737149 5.883501 24 C 8.973698 7.620788 5.684770 4.788332 5.793350 25 C 10.328666 9.046517 7.003335 6.153274 7.064034 26 C 11.440364 10.013925 8.093604 7.285896 8.288005 27 C 12.702346 11.339317 9.335341 8.545352 9.480792 28 C 12.959800 11.781066 9.620753 8.829081 9.617623 29 C 11.995873 10.977696 8.728989 7.926796 8.591623 30 C 10.654939 9.605120 7.390157 6.553709 7.259769 31 C 14.330568 13.190275 10.994362 10.223201 10.970187 32 H 1.081182 3.130069 4.442671 5.183872 4.665699 33 H 3.147021 1.079685 2.844876 3.319564 3.996052 34 H 4.165931 3.410656 3.750460 2.778586 2.175546 35 H 5.467626 6.305502 6.126242 5.453573 3.887027 36 H 5.845405 5.216386 2.929054 2.194595 2.681557 37 H 9.652010 7.949441 6.551273 5.687282 6.847927 38 H 11.414724 9.841284 8.106847 7.327723 8.435521 39 H 13.574516 12.125929 10.202151 9.434481 10.423043 40 H 12.385089 11.522566 9.203899 8.424595 8.954228 41 H 9.944464 9.059775 6.781389 5.941336 6.503956 42 H 3.745354 3.338249 1.087989 2.179733 2.842376 43 H 4.130212 2.792257 1.093020 2.155120 3.473774 16 17 18 19 20 16 C 0.000000 17 C 1.389141 0.000000 18 C 2.433433 1.400639 0.000000 19 C 2.764211 2.373792 1.375028 0.000000 20 C 2.405753 2.751119 2.398051 1.364891 0.000000 21 C 3.575517 4.728094 5.031042 4.288305 3.005783 22 C 4.543565 5.742367 6.166207 5.526970 4.315026 23 C 6.510405 7.737960 8.339415 7.851871 6.699328 24 C 6.614376 7.741637 8.115699 7.463581 6.339431 25 C 7.920429 8.965497 9.221312 8.506723 7.450039 26 C 9.071663 10.161338 10.506503 9.845105 8.770423 27 C 10.294828 11.325284 11.581449 10.876876 9.853467 28 C 10.505733 11.430614 11.520736 10.737079 9.798189 29 C 9.536722 10.389010 10.367781 9.529379 8.641075 30 C 8.205995 9.111767 9.158528 8.340503 7.389840 31 C 11.865514 12.744896 12.774384 11.970972 11.080817 32 H 4.607614 4.667729 4.866003 4.866001 4.748583 33 H 3.999834 5.088279 6.028986 5.972376 5.071014 34 H 1.083442 2.131584 3.400959 3.845863 3.402198 35 H 3.402974 2.150703 1.089303 2.173759 3.397907 36 H 3.972276 4.909133 4.903817 3.932229 2.699959 37 H 7.370752 8.604000 9.283622 8.864966 7.729224 38 H 9.134881 10.295638 10.773827 10.188783 9.069293 39 H 11.195356 12.254856 12.568765 11.896878 10.857327 40 H 9.934584 10.684221 10.524898 9.634678 8.841394 41 H 7.505952 8.334956 8.271284 7.396697 6.494725 42 H 4.045511 4.998840 5.092144 4.170432 2.931861 43 H 4.381242 5.609129 6.100394 5.448037 4.168389 21 22 23 24 25 21 C 0.000000 22 C 1.385805 0.000000 23 C 3.805237 2.434095 0.000000 24 C 3.533177 2.225835 1.397208 0.000000 25 C 4.805089 3.603110 2.547159 1.469796 0.000000 26 C 6.020509 4.728851 3.021486 2.507291 1.401865 27 C 7.218049 5.985927 4.404548 3.776989 2.422622 28 C 7.412330 6.328934 5.211921 4.264913 2.795343 29 C 6.469828 5.545136 4.960151 3.756526 2.422499 30 C 5.104854 4.160378 3.783212 2.477265 1.402471 31 C 8.791502 7.742897 6.616564 5.694926 4.225375 32 H 6.492077 7.728848 9.826250 9.943709 11.275051 33 H 4.646082 5.301961 6.692921 7.277510 8.727986 34 H 3.892987 4.637077 6.311684 6.642835 8.014096 35 H 6.067253 7.166689 9.295886 9.040241 10.088433 36 H 1.084480 2.091693 4.468826 3.871753 4.921368 37 H 4.853932 3.498158 1.081896 2.231642 2.932483 38 H 6.199105 4.841422 2.721801 2.743188 2.165919 39 H 8.154466 6.877827 5.065502 4.656107 3.408270 40 H 6.954530 6.189375 5.905635 4.627028 3.408384 41 H 4.474090 3.767540 4.051514 2.664742 2.148398 42 H 2.695917 3.876805 6.075684 5.884927 7.076378 43 H 2.827161 3.534040 5.248924 5.439834 6.761358 26 27 28 29 30 26 C 0.000000 27 C 1.386554 0.000000 28 C 2.411013 1.401835 0.000000 29 C 2.792608 2.430045 1.402162 0.000000 30 C 2.418768 2.792925 2.411093 1.386046 0.000000 31 C 3.717386 2.450611 1.430034 2.452958 3.718661 32 H 12.422389 13.664596 13.866831 12.854907 11.530699 33 H 9.583047 10.939287 11.498414 10.803864 9.429533 34 H 9.054394 10.332810 10.681661 9.823665 8.472026 35 H 11.378551 12.409721 12.289908 11.111634 9.954268 36 H 6.241541 7.312316 7.303944 6.217767 4.921684 37 H 2.891024 4.220208 5.258373 5.289739 4.299525 38 H 1.085370 2.132959 3.388550 3.877813 3.408725 39 H 2.151177 1.085052 2.157398 3.411313 3.877934 40 H 3.877742 3.411267 2.157612 1.085167 2.150789 41 H 3.397115 3.877567 3.399306 2.149727 1.084741 42 H 8.241474 9.397625 9.541862 8.559860 7.277233 43 H 7.725186 8.988855 9.391266 8.621501 7.297271 31 32 33 34 35 31 C 0.000000 32 H 15.221358 0.000000 33 H 12.920094 4.162361 0.000000 34 H 12.068823 4.887413 3.509178 0.000000 35 H 13.501996 5.449218 6.992915 4.274194 0.000000 36 H 8.620062 6.652312 5.425334 4.526626 5.885191 37 H 6.590080 10.690532 7.323918 7.065011 10.226319 38 H 4.581506 12.432558 9.305056 8.992027 11.679438 39 H 2.669560 14.558542 11.660683 11.167766 13.403778 40 H 2.673001 13.188915 11.435902 10.321280 11.205192 41 H 4.599626 10.770671 8.993755 7.884596 9.045412 42 H 10.865994 4.587683 3.835168 4.497233 6.126352 43 H 10.769540 5.159771 2.782194 4.403479 7.179426 36 37 38 39 40 36 H 0.000000 37 H 5.548366 0.000000 38 H 6.590002 2.238324 0.000000 39 H 8.312079 4.673101 2.460032 0.000000 40 H 6.547707 6.312860 4.962902 4.304220 0.000000 41 H 4.118952 4.776798 4.300877 4.962596 2.486560 42 H 2.698929 7.052351 8.378180 10.311429 8.928235 43 H 3.401634 6.077662 7.636522 9.787627 9.185557 41 42 43 41 H 0.000000 42 H 6.577322 0.000000 43 H 6.822540 1.785281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406852 0.0578721 0.0550309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4272690238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3823358855 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000089 -0.000078 0.000095 Rot= 1.000000 0.000001 -0.000006 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2313 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2629 1964. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680786 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008692 0.000015799 -0.000002508 2 9 -0.000001171 -0.000004824 -0.000008003 3 9 -0.000014045 -0.000005932 -0.000011339 4 8 0.000006533 0.000013940 0.000014274 5 1 -0.000000260 -0.000002236 -0.000002633 6 7 -0.000010082 0.000008541 -0.000009435 7 7 -0.000011042 -0.000004683 -0.000006628 8 7 0.000007652 -0.000006863 -0.000004569 9 7 0.000003864 0.000007748 0.000001779 10 7 -0.000014203 -0.000003237 -0.000003834 11 6 0.000013521 0.000012350 -0.000007578 12 6 -0.000002831 0.000000682 0.000026176 13 6 -0.000009594 -0.000002144 0.000001781 14 6 0.000002080 -0.000009806 0.000007031 15 6 -0.000009752 -0.000005242 -0.000002277 16 6 0.000005845 0.000004087 0.000002809 17 6 -0.000001942 0.000011435 0.000009653 18 6 -0.000000279 -0.000009003 0.000005198 19 6 -0.000004478 0.000004664 -0.000006353 20 6 0.000019493 0.000006798 0.000013440 21 6 -0.000000826 -0.000014430 -0.000007308 22 6 0.000001668 -0.000011508 0.000001280 23 6 0.000008120 0.000003047 -0.000011047 24 6 -0.000008242 -0.000002581 0.000008374 25 6 -0.000000572 0.000005786 -0.000001954 26 6 0.000006214 0.000000028 -0.000009149 27 6 -0.000004683 0.000008779 0.000005833 28 6 -0.000008833 -0.000009070 -0.000012112 29 6 -0.000004072 0.000001956 0.000009600 30 6 0.000004229 -0.000014785 -0.000007681 31 6 0.000027963 0.000007215 0.000013841 32 1 -0.000000020 0.000002107 -0.000004678 33 1 0.000000492 -0.000002205 0.000005215 34 1 -0.000003909 -0.000001149 -0.000004809 35 1 -0.000002343 -0.000001324 0.000000024 36 1 0.000004031 0.000001651 -0.000000389 37 1 0.000000977 -0.000004658 0.000001888 38 1 0.000002641 -0.000002613 -0.000001464 39 1 0.000000589 -0.000000617 0.000000902 40 1 -0.000000465 -0.000000531 0.000000690 41 1 0.000000385 0.000001615 -0.000002114 42 1 0.000004174 0.000001762 -0.000003138 43 1 0.000001869 -0.000000550 0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027963 RMS 0.000007701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027628 RMS 0.000005238 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= -1.42D-07 DEPred=-1.42D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 3.76D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00417 0.00551 0.00925 0.01163 0.01214 Eigenvalues --- 0.01321 0.01520 0.01582 0.01689 0.01788 Eigenvalues --- 0.01809 0.01835 0.02019 0.02034 0.02063 Eigenvalues --- 0.02071 0.02122 0.02127 0.02133 0.02163 Eigenvalues --- 0.02167 0.02168 0.02191 0.02197 0.02199 Eigenvalues --- 0.02200 0.02214 0.02245 0.02295 0.02338 Eigenvalues --- 0.02430 0.02455 0.02504 0.02533 0.03245 Eigenvalues --- 0.03902 0.05310 0.05542 0.06248 0.07241 Eigenvalues --- 0.07930 0.08207 0.09222 0.12603 0.14061 Eigenvalues --- 0.15623 0.15889 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16012 0.16174 Eigenvalues --- 0.16353 0.17139 0.20319 0.22031 0.22297 Eigenvalues --- 0.22938 0.23272 0.23365 0.23703 0.23710 Eigenvalues --- 0.23830 0.24076 0.24762 0.24923 0.24978 Eigenvalues --- 0.25000 0.25015 0.25519 0.25898 0.26125 Eigenvalues --- 0.27126 0.27854 0.28959 0.31885 0.33983 Eigenvalues --- 0.34340 0.34484 0.34865 0.35063 0.35205 Eigenvalues --- 0.35275 0.35307 0.35382 0.35505 0.35669 Eigenvalues --- 0.35710 0.35758 0.35844 0.35985 0.36523 Eigenvalues --- 0.40487 0.41023 0.41534 0.42016 0.42306 Eigenvalues --- 0.42666 0.43807 0.44381 0.45325 0.45467 Eigenvalues --- 0.45879 0.46517 0.46641 0.46683 0.47907 Eigenvalues --- 0.48603 0.49723 0.51189 0.51562 0.52267 Eigenvalues --- 0.53081 0.53932 0.54513 0.56179 0.56381 Eigenvalues --- 0.60076 0.67148 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.01307442D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88025 0.21688 0.20476 -0.08462 -0.13513 RFO-DIIS coefs: -0.06170 -0.02043 Iteration 1 RMS(Cart)= 0.00051420 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36517 -0.00002 0.00010 -0.00013 -0.00003 3.36514 R2 3.20378 -0.00001 0.00007 -0.00010 -0.00003 3.20375 R3 2.54117 0.00001 -0.00010 0.00010 -0.00000 2.54117 R4 2.57901 -0.00002 0.00002 -0.00001 0.00001 2.57902 R5 1.82664 0.00000 0.00006 -0.00009 -0.00003 1.82661 R6 2.66995 -0.00001 0.00018 -0.00015 0.00003 2.66999 R7 2.56921 0.00000 -0.00001 0.00002 0.00000 2.56922 R8 2.49158 0.00002 -0.00007 0.00010 0.00003 2.49161 R9 2.55389 0.00001 0.00002 -0.00001 0.00001 2.55390 R10 2.49433 -0.00000 -0.00001 0.00002 0.00000 2.49433 R11 2.54733 -0.00001 0.00004 -0.00006 -0.00002 2.54730 R12 2.71669 -0.00000 -0.00006 0.00007 0.00001 2.71670 R13 2.53042 0.00000 -0.00004 0.00007 0.00003 2.53044 R14 2.53826 0.00000 -0.00005 0.00004 -0.00000 2.53825 R15 2.19710 -0.00000 -0.00001 0.00001 0.00000 2.19710 R16 2.04314 0.00000 -0.00001 0.00001 0.00001 2.04314 R17 2.04031 0.00001 0.00000 -0.00000 0.00000 2.04031 R18 2.92429 -0.00000 -0.00004 0.00003 -0.00001 2.92428 R19 2.05600 0.00000 0.00003 -0.00003 -0.00000 2.05600 R20 2.06551 0.00000 -0.00001 0.00001 0.00000 2.06551 R21 2.96083 0.00001 -0.00006 0.00001 -0.00005 2.96079 R22 2.78441 -0.00002 0.00007 -0.00010 -0.00004 2.78437 R23 2.64056 -0.00000 0.00002 -0.00001 0.00000 2.64056 R24 2.63712 0.00001 0.00005 -0.00004 0.00001 2.63713 R25 2.62510 -0.00000 0.00002 -0.00002 0.00000 2.62510 R26 2.04741 0.00000 0.00002 -0.00001 0.00001 2.04741 R27 2.64682 -0.00001 0.00005 -0.00006 -0.00000 2.64682 R28 2.59843 -0.00000 -0.00008 0.00010 0.00001 2.59844 R29 2.05848 0.00000 0.00001 -0.00001 -0.00000 2.05848 R30 2.57927 0.00001 -0.00007 0.00007 0.00000 2.57928 R31 2.61879 -0.00001 -0.00005 0.00003 -0.00003 2.61877 R32 2.04937 0.00000 -0.00001 0.00002 0.00001 2.04938 R33 2.64034 0.00000 -0.00002 0.00004 0.00002 2.64036 R34 2.04449 0.00000 -0.00001 0.00002 0.00001 2.04449 R35 2.77751 -0.00001 0.00001 -0.00002 -0.00001 2.77750 R36 2.64914 -0.00000 -0.00000 -0.00001 -0.00001 2.64913 R37 2.65029 -0.00001 0.00005 -0.00006 -0.00001 2.65027 R38 2.62021 0.00001 -0.00005 0.00007 0.00002 2.62022 R39 2.05105 0.00000 0.00001 -0.00001 -0.00000 2.05105 R40 2.64909 -0.00001 0.00003 -0.00004 -0.00001 2.64908 R41 2.05045 0.00000 0.00001 -0.00001 -0.00000 2.05045 R42 2.64970 -0.00000 0.00001 -0.00001 0.00000 2.64970 R43 2.70237 0.00001 -0.00003 0.00003 0.00000 2.70238 R44 2.61925 0.00001 -0.00005 0.00006 0.00001 2.61926 R45 2.05067 0.00000 0.00002 -0.00002 -0.00000 2.05066 R46 2.04986 0.00000 -0.00000 0.00001 0.00000 2.04987 A1 1.55082 0.00000 -0.00006 0.00006 -0.00000 1.55082 A2 1.89464 0.00000 -0.00010 0.00012 0.00002 1.89466 A3 1.78655 0.00001 0.00004 -0.00002 0.00002 1.78657 A4 1.78356 0.00001 -0.00001 0.00005 0.00003 1.78359 A5 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A6 2.10537 0.00001 -0.00009 0.00011 0.00003 2.10540 A7 2.25171 -0.00001 0.00011 -0.00011 -0.00001 2.25171 A8 1.95766 -0.00001 -0.00004 0.00002 -0.00002 1.95764 A9 2.01273 -0.00001 -0.00001 -0.00004 -0.00004 2.01268 A10 2.15006 0.00000 0.00002 0.00000 0.00002 2.15008 A11 2.12037 0.00001 -0.00001 0.00004 0.00002 2.12039 A12 1.92565 -0.00001 -0.00003 0.00002 -0.00001 1.92564 A13 2.21842 0.00001 -0.00002 0.00006 0.00003 2.21846 A14 2.13911 0.00000 0.00005 -0.00007 -0.00003 2.13909 A15 1.93341 -0.00001 -0.00007 0.00005 -0.00002 1.93338 A16 1.87944 -0.00000 0.00009 -0.00012 -0.00004 1.87940 A17 1.91887 0.00000 -0.00004 0.00007 0.00003 1.91890 A18 1.92656 0.00001 -0.00004 0.00006 0.00002 1.92659 A19 1.88801 0.00000 0.00004 -0.00002 0.00002 1.88804 A20 1.91779 -0.00000 0.00002 -0.00004 -0.00002 1.91777 A21 1.82897 -0.00000 0.00003 -0.00003 0.00000 1.82897 A22 1.94805 0.00001 0.00005 0.00000 0.00005 1.94810 A23 1.95993 -0.00001 -0.00023 0.00012 -0.00012 1.95981 A24 1.90287 -0.00000 -0.00001 0.00004 0.00003 1.90291 A25 1.95967 0.00001 0.00009 -0.00006 0.00003 1.95970 A26 1.86526 -0.00000 0.00008 -0.00007 0.00001 1.86527 A27 2.08478 0.00000 0.00004 -0.00000 0.00004 2.08483 A28 2.11681 -0.00000 -0.00001 0.00000 -0.00000 2.11681 A29 2.07606 -0.00000 -0.00005 0.00002 -0.00004 2.07602 A30 2.08077 0.00000 0.00004 -0.00002 0.00002 2.08079 A31 2.13013 0.00001 0.00003 0.00002 0.00005 2.13018 A32 2.06965 -0.00001 -0.00009 0.00002 -0.00007 2.06958 A33 2.07049 -0.00000 0.00001 -0.00002 -0.00001 2.07048 A34 2.09151 -0.00000 0.00001 0.00001 0.00002 2.09153 A35 2.11963 0.00000 -0.00001 0.00000 -0.00001 2.11962 A36 2.05188 0.00000 -0.00007 0.00009 0.00002 2.05190 A37 2.07611 -0.00000 0.00006 -0.00008 -0.00002 2.07609 A38 2.15330 0.00000 0.00001 -0.00001 0.00001 2.15330 A39 2.13180 -0.00000 0.00013 -0.00016 -0.00003 2.13177 A40 2.06806 0.00000 0.00002 -0.00003 -0.00002 2.06805 A41 2.11247 -0.00000 0.00002 -0.00004 -0.00002 2.11245 A42 2.10104 -0.00000 -0.00004 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2.08894 0.00000 0.00001 -0.00001 -0.00000 2.08893 A62 2.10332 0.00000 -0.00001 0.00001 0.00000 2.10333 A63 2.09091 -0.00000 -0.00000 0.00000 -0.00000 2.09091 A64 2.09684 0.00000 -0.00002 0.00003 0.00000 2.09684 A65 2.09171 0.00000 0.00001 -0.00001 -0.00000 2.09171 A66 2.09463 -0.00000 0.00002 -0.00002 -0.00000 2.09463 A67 2.08927 -0.00000 0.00002 -0.00003 -0.00000 2.08927 A68 2.09063 0.00000 -0.00001 0.00001 0.00000 2.09063 A69 2.10328 0.00000 -0.00001 0.00001 0.00000 2.10329 A70 2.10529 -0.00000 -0.00001 0.00001 0.00000 2.10529 A71 2.07579 0.00000 -0.00001 0.00001 -0.00000 2.07579 A72 2.10211 -0.00000 0.00001 -0.00001 0.00000 2.10211 A73 3.14042 0.00000 -0.00006 0.00006 -0.00000 3.14042 A74 3.14153 -0.00003 -0.00007 -0.00075 -0.00082 3.14071 D1 -0.00583 -0.00000 0.00014 -0.00013 0.00001 -0.00582 D2 3.08157 0.00000 0.00004 0.00011 0.00015 3.08172 D3 -0.00194 0.00000 -0.00016 0.00016 -0.00000 -0.00194 D4 3.12002 0.00000 -0.00011 0.00008 -0.00003 3.11999 D5 -2.88632 0.00000 0.00088 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0.00014 -1.23926 D24 2.93551 0.00000 0.00012 0.00003 0.00015 2.93566 D25 0.84643 0.00000 0.00007 0.00010 0.00018 0.84660 D26 0.01226 0.00000 -0.00007 0.00006 -0.00002 0.01224 D27 -3.07773 -0.00000 0.00002 -0.00017 -0.00015 -3.07787 D28 -0.01409 0.00000 -0.00006 0.00007 0.00002 -0.01408 D29 -3.13899 -0.00000 0.00000 0.00002 0.00002 -3.13897 D30 1.20738 0.00000 -0.00020 0.00008 -0.00012 1.20726 D31 -0.88019 -0.00000 -0.00027 0.00007 -0.00020 -0.88039 D32 -2.94375 -0.00000 -0.00042 0.00017 -0.00025 -2.94400 D33 -2.99570 0.00000 -0.00016 -0.00001 -0.00017 -2.99587 D34 1.19991 -0.00000 -0.00023 -0.00001 -0.00024 1.19967 D35 -0.86365 -0.00000 -0.00038 0.00008 -0.00029 -0.86395 D36 -0.89688 0.00000 -0.00013 -0.00003 -0.00016 -0.89704 D37 -2.98445 -0.00000 -0.00020 -0.00003 -0.00024 -2.98469 D38 1.23517 -0.00000 -0.00035 0.00006 -0.00029 1.23488 D39 -0.08972 -0.00000 -0.00006 -0.00004 -0.00009 -0.08982 D40 -3.11725 -0.00000 0.00010 -0.00025 -0.00015 -3.11740 D41 1.92240 -0.00000 0.00000 -0.00005 -0.00005 1.92235 D42 -1.10513 -0.00000 0.00016 -0.00026 -0.00010 -1.10523 D43 -2.23882 0.00000 0.00015 -0.00014 0.00001 -2.23881 D44 1.01683 0.00000 0.00031 -0.00035 -0.00004 1.01680 D45 0.12861 -0.00001 -0.00026 -0.00034 -0.00060 0.12801 D46 -3.00650 -0.00001 -0.00017 -0.00032 -0.00050 -3.00699 D47 -1.92720 -0.00000 -0.00020 -0.00034 -0.00054 -1.92774 D48 1.22088 -0.00000 -0.00012 -0.00032 -0.00044 1.22044 D49 2.27032 -0.00001 -0.00029 -0.00032 -0.00061 2.26971 D50 -0.86479 -0.00001 -0.00021 -0.00029 -0.00050 -0.86529 D51 -3.05741 -0.00000 0.00012 -0.00026 -0.00014 -3.05755 D52 0.00509 -0.00000 -0.00022 0.00010 -0.00011 0.00498 D53 -0.02721 -0.00000 -0.00004 -0.00005 -0.00009 -0.02729 D54 3.03530 -0.00000 -0.00037 0.00031 -0.00006 3.03524 D55 0.02765 0.00000 -0.00012 0.00025 0.00013 0.02778 D56 3.10890 0.00000 -0.00005 0.00021 0.00016 3.10906 D57 -3.00044 -0.00000 0.00003 0.00004 0.00007 -3.00036 D58 0.08081 0.00000 0.00011 -0.00000 0.00011 0.08092 D59 3.14004 -0.00000 -0.00012 0.00010 -0.00002 3.14002 D60 -0.06157 0.00000 -0.00002 0.00003 0.00001 -0.06156 D61 0.07478 -0.00000 0.00020 -0.00025 -0.00005 0.07473 D62 -3.12683 -0.00000 0.00030 -0.00032 -0.00002 -3.12685 D63 -3.10686 0.00000 0.00011 -0.00002 0.00008 -3.10677 D64 0.09862 0.00000 0.00011 -0.00005 0.00006 0.09867 D65 0.09547 0.00000 0.00001 0.00005 0.00005 0.09552 D66 -2.98224 -0.00000 0.00000 0.00002 0.00002 -2.98222 D67 -0.04118 -0.00000 0.00007 -0.00010 -0.00003 -0.04121 D68 3.03348 0.00000 0.00007 -0.00008 -0.00000 3.03347 D69 3.03331 0.00000 -0.00005 0.00004 -0.00001 3.03330 D70 -0.04638 -0.00000 -0.00013 0.00008 -0.00004 -0.04642 D71 0.07523 -0.00001 0.00006 -0.00026 -0.00019 0.07504 D72 -3.12505 -0.00000 -0.00004 -0.00000 -0.00004 -3.12510 D73 -3.07273 -0.00001 -0.00002 -0.00028 -0.00030 -3.07302 D74 0.01017 -0.00000 -0.00012 -0.00003 -0.00015 0.01003 D75 0.00952 -0.00000 0.00016 -0.00017 -0.00001 0.00951 D76 3.13337 -0.00000 0.00010 -0.00011 -0.00001 3.13336 D77 -3.11063 -0.00000 0.00010 -0.00008 0.00002 -3.11061 D78 0.01322 0.00000 0.00004 -0.00002 0.00002 0.01324 D79 -2.97195 0.00000 0.00002 0.00026 0.00029 -2.97166 D80 0.16771 0.00000 0.00006 0.00021 0.00028 0.16799 D81 0.18823 0.00000 0.00009 0.00020 0.00029 0.18852 D82 -2.95530 0.00000 0.00013 0.00015 0.00028 -2.95502 D83 -3.13665 0.00000 0.00003 -0.00003 0.00000 -3.13664 D84 0.01976 0.00000 0.00005 -0.00003 0.00002 0.01978 D85 0.00688 0.00000 -0.00001 0.00002 0.00002 0.00690 D86 -3.11990 0.00000 0.00001 0.00002 0.00003 -3.11987 D87 3.13702 -0.00000 -0.00003 0.00002 -0.00000 3.13701 D88 -0.00295 -0.00000 -0.00004 0.00005 0.00000 -0.00295 D89 -0.00646 -0.00000 0.00001 -0.00003 -0.00002 -0.00648 D90 3.13675 -0.00000 -0.00001 -0.00000 -0.00001 3.13674 D91 -0.00241 -0.00000 0.00001 -0.00002 -0.00002 -0.00243 D92 -3.13885 0.00000 -0.00000 0.00001 0.00001 -3.13885 D93 3.12463 -0.00000 -0.00001 -0.00002 -0.00003 3.12460 D94 -0.01181 0.00000 -0.00002 0.00002 -0.00001 -0.01182 D95 -0.00256 0.00000 -0.00001 0.00003 0.00002 -0.00254 D96 3.14149 0.00000 -0.00002 0.00007 0.00004 3.14153 D97 3.13392 0.00000 0.00000 -0.00001 -0.00001 3.13392 D98 -0.00522 0.00000 -0.00001 0.00003 0.00002 -0.00520 D99 0.00297 -0.00000 0.00001 -0.00003 -0.00002 0.00295 D100 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D101 -3.14108 -0.00000 0.00003 -0.00007 -0.00004 -3.14113 D102 -0.00112 -0.00000 0.00001 -0.00004 -0.00003 -0.00115 D103 0.00159 0.00000 -0.00001 0.00003 0.00002 0.00160 D104 3.14153 0.00000 0.00000 0.00000 0.00001 3.14154 D105 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D106 0.00158 -0.00000 0.00002 -0.00003 -0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002474 0.000006 NO RMS Displacement 0.000514 0.000004 NO Predicted change in Energy=-4.456966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189639 5.322308 7.766788 2 9 0 -0.086274 7.407550 1.298777 3 9 0 3.017681 10.138918 4.854862 4 8 0 2.703720 5.902758 5.079870 5 1 0 1.751322 5.741886 5.042841 6 7 0 4.799448 6.207268 1.523998 7 7 0 4.795233 8.213715 2.572672 8 7 0 4.681754 7.207208 3.467393 9 7 0 1.888170 7.703924 8.785130 10 7 0 -0.105918 9.175542 15.969884 11 6 0 4.866228 7.561742 1.427182 12 6 0 4.673584 6.023001 2.823480 13 6 0 4.421743 7.485345 4.853674 14 6 0 2.920961 7.295291 5.179522 15 6 0 2.066554 8.089124 4.133281 16 6 0 1.311026 7.388266 3.189622 17 6 0 0.635759 8.094068 2.201913 18 6 0 0.636236 9.494439 2.174611 19 6 0 1.423600 10.148496 3.092755 20 6 0 2.147755 9.478884 4.036235 21 6 0 2.566815 7.822402 6.509076 22 6 0 2.206603 7.098043 7.634230 23 6 0 1.756022 5.482178 9.397932 24 6 0 1.646151 6.824215 9.770871 25 6 0 1.277286 7.307168 11.109145 26 6 0 1.212955 6.442606 12.210785 27 6 0 0.856946 6.919168 13.463264 28 6 0 0.561256 8.279238 13.630317 29 6 0 0.628277 9.153842 12.536409 30 6 0 0.984742 8.666993 11.288591 31 6 0 0.193631 8.774383 14.920544 32 1 0 4.977647 8.083112 0.486587 33 1 0 4.574522 5.080732 3.341203 34 1 0 1.291322 6.305454 3.158247 35 1 0 -0.024288 10.008466 1.477428 36 1 0 2.578907 8.899138 6.637919 37 1 0 1.582399 4.606190 10.008675 38 1 0 1.454376 5.390092 12.101437 39 1 0 0.810287 6.248597 14.315022 40 1 0 0.399396 10.205823 12.672531 41 1 0 1.040283 9.332950 10.434142 42 1 0 4.724454 8.512316 5.047096 43 1 0 4.996786 6.803162 5.485057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166811 0.000000 3 F 5.688998 5.453499 0.000000 4 O 2.796557 4.934078 4.253734 0.000000 5 H 2.790709 4.491014 4.579618 0.966598 0.000000 6 N 6.823979 5.036038 5.452267 4.138723 4.678665 7 N 6.490623 5.108994 3.474836 4.000124 4.634336 8 N 5.314911 5.241863 3.645426 2.866059 3.635469 9 N 2.607681 7.748015 4.759412 4.199795 4.227653 10 N 9.349213 14.777264 11.585710 11.713137 11.603431 11 C 7.236697 4.956565 4.669898 4.557499 5.107592 12 C 5.576491 5.186322 4.879477 2.997686 3.680245 13 C 4.259959 5.741565 3.002140 2.346775 3.194774 14 C 3.334883 4.910829 2.863734 1.412895 1.949309 15 C 4.568676 3.624034 2.372126 2.466213 2.536966 16 C 5.098097 2.351194 3.640300 2.778375 2.517707 17 C 6.408201 1.344728 4.110122 4.166646 3.853325 18 C 7.147880 2.375756 3.642853 5.061146 4.853022 19 C 6.762063 3.607058 2.376175 4.859385 4.829954 20 C 5.585330 4.095728 1.364758 3.766557 3.890447 21 C 2.823928 5.861587 2.882005 2.397166 2.672718 22 C 1.780757 6.744704 4.198768 2.863666 2.960023 23 C 1.695350 8.526278 6.626952 4.440797 4.362830 24 C 2.562705 8.667061 6.085680 4.896226 4.851471 25 C 3.992920 9.905185 7.082644 6.352892 6.282903 26 C 4.685946 11.031366 8.427893 7.305051 7.222207 27 C 6.064311 12.210771 9.441407 8.644360 8.549235 28 C 6.765800 12.379257 9.300594 9.129510 9.033226 29 C 6.314094 11.394932 8.104678 8.395057 8.310008 30 C 5.004177 10.125692 6.905959 7.010285 6.939257 31 C 8.190061 13.693031 10.543016 10.553940 10.449472 32 H 8.270209 5.172943 5.210531 5.569824 6.053921 33 H 5.033073 5.595409 5.504558 2.683019 3.362016 34 H 4.797103 2.563204 4.533681 2.418608 2.020124 35 H 8.149699 2.607781 4.547269 6.105444 5.836837 36 H 3.770887 6.150972 2.215597 3.379554 3.632824 37 H 2.430560 9.300236 7.696291 5.218387 5.096846 38 H 4.397089 11.096900 8.803870 7.150251 7.073593 39 H 6.755738 13.098459 10.464312 9.433596 9.333576 40 H 7.149826 11.722989 8.244747 9.026338 8.942405 41 H 4.951873 9.403786 5.973948 6.572782 6.516705 42 H 4.898792 6.197863 2.365557 3.300642 4.063842 43 H 3.908874 6.612694 3.929539 2.496609 3.443094 6 7 8 9 10 6 N 0.000000 7 N 2.263971 0.000000 8 N 2.188725 1.351466 0.000000 9 N 7.964896 6.877902 6.027368 0.000000 10 N 15.542101 14.297961 13.531756 7.600180 0.000000 11 C 1.359570 1.319945 2.078987 7.939045 15.453697 12 C 1.318503 2.208377 1.347976 6.791562 14.339111 13 C 3.586487 2.423425 1.437616 4.682213 12.121328 14 C 4.251513 3.339470 2.457546 3.772804 11.363506 15 C 4.221190 3.145904 2.839094 4.671178 12.083258 16 C 4.042048 3.633413 3.386997 5.634043 12.982186 17 C 4.621243 4.177679 4.331055 6.712637 13.830282 18 C 5.344261 4.369893 4.823788 6.962201 13.818901 19 C 5.421313 3.921961 4.405349 6.212478 13.004095 20 C 4.903702 3.278996 3.450398 5.076403 12.148375 21 C 5.695991 4.540292 3.755431 2.378028 9.923778 22 C 6.697108 5.793539 4.847764 1.339053 8.896454 23 C 8.472723 7.955015 6.834246 2.308494 7.765199 24 C 8.850696 7.978815 7.006811 1.343185 6.857568 25 C 10.270855 9.277346 8.366407 2.435496 5.388029 26 C 11.275005 10.433732 9.437377 3.712405 4.831065 27 C 12.593499 11.652938 10.706519 4.854298 3.507346 28 C 12.993010 11.840708 11.018747 5.056434 2.592692 29 C 12.138952 10.840822 10.122604 4.214461 3.511163 30 C 10.767985 9.523263 8.773255 2.830371 4.833494 31 C 14.396912 13.189353 12.400562 6.454506 1.162657 32 H 2.150992 2.098114 3.120892 8.863096 16.333050 33 H 2.149863 3.233409 2.132914 6.613166 14.076845 34 H 3.871351 4.032585 3.521897 5.828701 13.203322 35 H 6.141637 5.258181 5.826992 7.897525 14.516600 36 H 6.191054 4.680613 4.163751 2.552679 9.714435 37 H 9.214260 8.867393 7.691531 3.344625 7.698403 38 H 11.123826 10.484824 9.394924 4.066926 5.632853 39 H 13.398710 12.554851 11.557606 5.818893 3.484969 40 H 12.634821 11.193705 10.586068 4.856730 3.491326 41 H 10.163261 8.783795 8.143382 2.468173 5.655351 42 H 4.210830 2.493381 2.049534 4.761397 11.961591 43 H 4.010489 3.242263 2.081698 4.622267 11.899470 11 12 13 14 15 11 C 0.000000 12 C 2.086739 0.000000 13 C 3.456045 2.514670 0.000000 14 C 4.234986 3.200209 1.547463 0.000000 15 C 3.929284 3.575059 2.535830 1.566781 0.000000 16 C 3.971870 3.647575 3.529172 2.561296 1.397324 17 C 4.333641 4.580359 4.662195 3.837492 2.403618 18 C 4.710286 5.363962 5.054098 4.368720 2.803053 19 C 4.617046 5.258766 4.379734 3.838941 2.395224 20 C 4.227610 4.449013 3.132640 2.583221 1.395509 21 C 5.583985 4.610850 2.508928 1.473425 2.442500 22 C 6.768756 5.512261 3.576078 2.564138 3.641222 23 C 8.805158 7.213049 5.636401 4.737029 5.882954 24 C 8.973850 7.620600 5.685053 4.788272 5.793027 25 C 10.328878 9.046335 7.003590 6.153231 7.063787 26 C 11.440496 10.013667 8.093869 7.285810 8.287686 27 C 12.702539 11.339085 9.335597 8.545292 9.480535 28 C 12.960096 11.780899 9.620971 8.829061 9.617472 29 C 11.996246 10.977598 8.729185 7.926815 8.591556 30 C 10.655275 9.605017 7.390360 6.553719 7.259663 31 C 14.330892 13.190112 10.994563 10.223188 10.970072 32 H 1.081185 3.130109 4.442725 5.184038 4.666141 33 H 3.147058 1.079686 2.844832 3.319329 3.995962 34 H 4.165908 3.410504 3.750486 2.778678 2.175580 35 H 5.468649 6.306011 6.126367 5.453559 3.887035 36 H 5.845703 5.216300 2.928888 2.194595 2.681761 37 H 9.651985 7.949201 6.551750 5.687155 6.847298 38 H 11.414750 9.840954 8.107121 7.327590 8.435108 39 H 13.574661 12.125655 10.202415 9.434399 10.422745 40 H 12.385540 11.522521 9.204064 8.424647 8.954252 41 H 9.944866 9.059736 6.781559 5.941384 6.503937 42 H 3.745326 3.338225 1.087987 2.179741 2.842285 43 H 4.130234 2.792330 1.093020 2.155132 3.473796 16 17 18 19 20 16 C 0.000000 17 C 1.389141 0.000000 18 C 2.433425 1.400637 0.000000 19 C 2.764223 2.373809 1.375035 0.000000 20 C 2.405734 2.751106 2.398036 1.364894 0.000000 21 C 3.575508 4.728048 5.030947 4.288228 3.005742 22 C 4.543217 5.741923 6.165728 5.526604 4.314792 23 C 6.509554 7.736902 8.338377 7.851132 6.698873 24 C 6.613872 7.740966 8.114998 7.463083 6.339158 25 C 7.920010 8.964907 9.220683 8.506295 7.449840 26 C 9.071123 10.160611 10.505764 9.844616 8.770183 27 C 10.294365 11.324634 11.580778 10.876448 9.853284 28 C 10.505432 11.430147 11.520223 10.736758 9.798088 29 C 9.536552 10.388695 10.367397 9.529138 8.641031 30 C 8.205784 9.111407 9.158097 8.340214 7.389751 31 C 11.865261 12.744484 12.773926 11.970697 11.080753 32 H 4.607963 4.668453 4.867147 4.867153 4.749366 33 H 3.999762 5.088421 6.029249 5.972627 5.071096 34 H 1.083445 2.131544 3.400927 3.845876 3.402205 35 H 3.402957 2.150688 1.089302 2.173769 3.397899 36 H 3.972531 4.909390 4.904026 3.932406 2.700140 37 H 7.369739 8.602729 9.282390 8.864102 7.728700 38 H 9.134204 10.294766 10.772971 10.188214 9.068984 39 H 11.194825 12.254128 12.568030 11.896413 10.857119 40 H 9.934548 10.684064 10.524660 9.634541 8.841425 41 H 7.505875 8.334750 8.270985 7.396486 6.494690 42 H 4.045391 4.998742 5.092078 4.170392 2.931803 43 H 4.381347 5.609281 6.100527 5.448122 4.168400 21 22 23 24 25 21 C 0.000000 22 C 1.385792 0.000000 23 C 3.805196 2.434068 0.000000 24 C 3.533172 2.225831 1.397219 0.000000 25 C 4.805100 3.603110 2.547161 1.469790 0.000000 26 C 6.020487 4.728826 3.021504 2.507283 1.401862 27 C 7.218048 5.985918 4.404566 3.776986 2.422624 28 C 7.412357 6.328938 5.211919 4.264905 2.795341 29 C 6.469884 5.545159 4.960137 3.756518 2.422498 30 C 5.104904 4.160397 3.783188 2.477249 1.402465 31 C 8.791534 7.742903 6.616565 5.694919 4.225375 32 H 6.492338 7.729026 9.826281 9.943924 11.275350 33 H 4.645757 5.301571 6.692463 7.277068 8.727526 34 H 3.893079 4.636847 6.310895 6.642425 8.013763 35 H 6.067138 7.166145 9.294684 9.039414 10.087670 36 H 1.084485 2.091695 4.468828 3.871786 4.921428 37 H 4.853893 3.498135 1.081899 2.231647 2.932475 38 H 6.199044 4.841372 2.721840 2.743178 2.165914 39 H 8.154450 6.877809 5.065530 4.656105 3.408270 40 H 6.954608 6.189408 5.905612 4.627018 3.408382 41 H 4.474170 3.767575 4.051476 2.664723 2.148393 42 H 2.696066 3.877241 6.076438 5.885549 7.076990 43 H 2.827053 3.534263 5.249585 5.440166 6.761588 26 27 28 29 30 26 C 0.000000 27 C 1.386563 0.000000 28 C 2.411017 1.401832 0.000000 29 C 2.792611 2.430045 1.402162 0.000000 30 C 2.418764 2.792925 2.411095 1.386052 0.000000 31 C 3.717391 2.450607 1.430036 2.452959 3.718666 32 H 12.422600 13.664885 13.867250 12.855415 11.531153 33 H 9.582501 10.938754 11.497940 10.803466 9.429144 34 H 9.053916 10.332410 10.681436 9.823587 8.471915 35 H 11.377657 12.408892 12.289256 11.111133 9.953723 36 H 6.241571 7.312371 7.304028 6.217879 4.921788 37 H 2.891056 4.220229 5.258356 5.289700 4.299476 38 H 1.085369 2.132971 3.388555 3.877815 3.408717 39 H 2.151184 1.085050 2.157392 3.411311 3.877933 40 H 3.877743 3.411263 2.157611 1.085164 2.150795 41 H 3.397111 3.877568 3.399310 2.149734 1.084742 42 H 8.242134 9.398278 9.542443 8.560375 7.277748 43 H 7.725464 8.989078 9.391379 8.621551 7.297354 31 32 33 34 35 31 C 0.000000 32 H 15.221819 0.000000 33 H 12.919613 4.162407 0.000000 34 H 12.068644 4.887415 3.508962 0.000000 35 H 13.501400 5.450514 6.993230 4.274141 0.000000 36 H 8.620150 6.652724 5.425038 4.526939 5.885397 37 H 6.590066 10.690503 7.323467 7.064034 10.224881 38 H 4.581513 12.432640 9.304446 8.991391 11.678415 39 H 2.669554 14.558776 11.660106 11.167285 13.402871 40 H 2.672999 13.189523 11.435555 10.321337 11.204855 41 H 4.599632 10.771202 8.993441 7.884630 9.045018 42 H 10.866554 4.587654 3.835143 4.497152 6.126299 43 H 10.769607 5.159781 2.782297 4.403660 7.179572 36 37 38 39 40 36 H 0.000000 37 H 5.548371 0.000000 38 H 6.589992 2.238425 0.000000 39 H 8.312118 4.673145 2.460049 0.000000 40 H 6.547842 6.312806 4.962902 4.304213 0.000000 41 H 4.119086 4.776732 4.300868 4.962596 2.486570 42 H 2.698837 7.053197 8.378867 10.312109 8.928681 43 H 3.401228 6.078473 7.636879 9.787881 9.185526 41 42 43 41 H 0.000000 42 H 6.577752 0.000000 43 H 6.822550 1.785269 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406734 0.0578731 0.0550331 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4334767992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.3885456995 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000081 -0.000021 0.000025 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2484 1706. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680788 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003150 0.000010347 0.000007822 2 9 -0.000002809 -0.000003378 -0.000006919 3 9 -0.000012567 -0.000006068 -0.000009455 4 8 0.000017298 0.000027590 -0.000005603 5 1 -0.000015406 -0.000004454 -0.000004010 6 7 0.000002296 -0.000001159 -0.000004383 7 7 -0.000001701 0.000009550 0.000002731 8 7 0.000007066 0.000001197 -0.000012175 9 7 0.000001418 0.000003021 -0.000004496 10 7 0.000015235 0.000001126 -0.000001156 11 6 -0.000005606 -0.000001813 0.000011914 12 6 -0.000006103 0.000000272 0.000006526 13 6 -0.000009301 0.000002872 -0.000002703 14 6 0.000009641 -0.000029464 0.000012652 15 6 -0.000011902 0.000005248 -0.000011918 16 6 0.000000375 -0.000003637 0.000004293 17 6 0.000003754 0.000012969 0.000010456 18 6 0.000002134 -0.000009867 0.000003592 19 6 -0.000008176 0.000002359 -0.000008644 20 6 0.000020968 0.000004498 0.000014963 21 6 -0.000002155 -0.000001973 -0.000004750 22 6 -0.000001450 -0.000006664 0.000008254 23 6 0.000002483 0.000003255 -0.000001069 24 6 -0.000002147 -0.000007600 0.000002018 25 6 0.000001402 0.000004210 -0.000001248 26 6 0.000000580 0.000001305 -0.000001851 27 6 0.000001311 0.000005038 -0.000001272 28 6 0.000015188 -0.000001430 -0.000006238 29 6 0.000001212 -0.000001097 0.000005582 30 6 -0.000001723 -0.000006996 -0.000003488 31 6 -0.000028556 -0.000002784 0.000004851 32 1 -0.000000196 0.000000951 -0.000001776 33 1 0.000001856 -0.000002878 0.000000492 34 1 -0.000001385 -0.000001674 -0.000002210 35 1 -0.000002955 0.000000844 0.000000156 36 1 0.000004799 0.000000373 -0.000001049 37 1 0.000000834 -0.000002783 0.000001784 38 1 0.000002316 -0.000003547 -0.000001451 39 1 0.000001345 -0.000001585 0.000001772 40 1 -0.000000128 0.000001226 0.000000650 41 1 -0.000000024 0.000001415 -0.000001205 42 1 0.000002139 0.000004108 0.000000828 43 1 0.000001790 -0.000002925 -0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029464 RMS 0.000007467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026455 RMS 0.000004636 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= -2.03D-08 DEPred=-4.46D-08 R= 4.55D-01 Trust test= 4.55D-01 RLast= 2.42D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00323 0.00549 0.00932 0.01164 0.01235 Eigenvalues --- 0.01334 0.01523 0.01583 0.01679 0.01792 Eigenvalues --- 0.01825 0.01838 0.02026 0.02059 0.02063 Eigenvalues --- 0.02104 0.02123 0.02132 0.02153 0.02166 Eigenvalues --- 0.02167 0.02172 0.02197 0.02197 0.02200 Eigenvalues --- 0.02211 0.02217 0.02289 0.02313 0.02408 Eigenvalues --- 0.02455 0.02486 0.02522 0.02591 0.03256 Eigenvalues --- 0.05119 0.05294 0.05572 0.06380 0.07341 Eigenvalues --- 0.08019 0.08216 0.09213 0.12614 0.14072 Eigenvalues --- 0.15641 0.15841 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16021 0.16176 Eigenvalues --- 0.16323 0.17234 0.20314 0.22029 0.22311 Eigenvalues --- 0.22936 0.23301 0.23384 0.23703 0.23739 Eigenvalues --- 0.24018 0.24094 0.24750 0.24943 0.24980 Eigenvalues --- 0.25009 0.25031 0.25541 0.25898 0.26814 Eigenvalues --- 0.27098 0.27888 0.29609 0.33449 0.34001 Eigenvalues --- 0.34391 0.34524 0.34894 0.35115 0.35266 Eigenvalues --- 0.35303 0.35324 0.35390 0.35508 0.35665 Eigenvalues --- 0.35750 0.35866 0.35975 0.36378 0.37087 Eigenvalues --- 0.40558 0.41027 0.41554 0.42223 0.42307 Eigenvalues --- 0.42798 0.43964 0.44612 0.45324 0.45431 Eigenvalues --- 0.45880 0.46523 0.46597 0.46729 0.48328 Eigenvalues --- 0.48527 0.50190 0.51003 0.51551 0.52282 Eigenvalues --- 0.53782 0.54349 0.54571 0.56081 0.56526 Eigenvalues --- 0.60095 0.67160 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.28359342D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 0.88972 0.35327 -0.12191 -0.13028 0.00920 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028998 RMS(Int)= 0.00000002 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 3.36514 -0.00001 0.00002 -0.00005 -0.00003 3.36511 R2 3.20375 -0.00000 -0.00000 -0.00001 -0.00002 3.20373 R3 2.54117 0.00001 -0.00001 0.00002 0.00001 2.54118 R4 2.57902 -0.00002 0.00001 -0.00004 -0.00003 2.57899 R5 1.82661 0.00002 -0.00002 0.00003 0.00001 1.82662 R6 2.66999 -0.00002 0.00003 -0.00006 -0.00002 2.66996 R7 2.56922 0.00000 0.00000 0.00001 0.00001 2.56922 R8 2.49161 -0.00000 0.00000 0.00001 0.00001 2.49162 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00001 -0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00001 -0.00001 2.54730 R12 2.71670 -0.00001 0.00001 -0.00002 -0.00001 2.71669 R13 2.53044 -0.00000 0.00001 -0.00001 -0.00000 2.53044 R14 2.53825 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04314 0.00000 -0.00000 0.00001 0.00000 2.04315 R17 2.04031 0.00000 -0.00001 0.00001 0.00001 2.04032 R18 2.92428 -0.00000 -0.00000 -0.00001 -0.00001 2.92427 R19 2.05600 0.00000 -0.00001 0.00001 0.00001 2.05600 R20 2.06551 0.00000 -0.00000 0.00001 0.00000 2.06551 R21 2.96079 0.00001 -0.00003 0.00005 0.00002 2.96081 R22 2.78437 0.00000 -0.00000 -0.00002 -0.00002 2.78435 R23 2.64056 -0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63713 0.00000 0.00000 0.00001 0.00001 2.63714 R25 2.62510 -0.00000 0.00000 -0.00000 -0.00000 2.62509 R26 2.04741 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64682 -0.00001 0.00001 -0.00003 -0.00001 2.64681 R28 2.59844 -0.00000 0.00000 -0.00001 -0.00001 2.59843 R29 2.05848 0.00000 -0.00000 0.00001 0.00000 2.05848 R30 2.57928 0.00001 -0.00001 0.00002 0.00001 2.57928 R31 2.61877 0.00001 0.00000 -0.00001 -0.00000 2.61876 R32 2.04938 0.00000 0.00000 -0.00000 0.00000 2.04938 R33 2.64036 -0.00000 0.00000 -0.00001 -0.00000 2.64036 R34 2.04449 0.00000 -0.00000 0.00001 0.00001 2.04450 R35 2.77750 -0.00001 0.00001 -0.00002 -0.00002 2.77748 R36 2.64913 -0.00000 0.00000 -0.00001 -0.00001 2.64913 R37 2.65027 -0.00000 0.00000 -0.00001 -0.00001 2.65026 R38 2.62022 0.00000 0.00000 0.00000 0.00001 2.62023 R39 2.05105 0.00000 -0.00001 0.00001 0.00001 2.05106 R40 2.64908 -0.00000 0.00000 -0.00001 -0.00001 2.64907 R41 2.05045 0.00000 -0.00000 0.00001 0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00001 -0.00000 2.64970 R43 2.70238 0.00001 -0.00001 0.00002 0.00001 2.70239 R44 2.61926 0.00000 -0.00000 0.00001 0.00001 2.61927 R45 2.05066 0.00000 -0.00000 0.00001 0.00000 2.05066 R46 2.04987 0.00000 -0.00000 0.00001 0.00001 2.04987 A1 1.55082 0.00000 0.00000 0.00001 0.00001 1.55083 A2 1.89466 0.00000 0.00000 0.00002 0.00002 1.89468 A3 1.78657 -0.00000 -0.00001 0.00001 -0.00000 1.78657 A4 1.78359 -0.00001 0.00000 -0.00003 -0.00002 1.78357 A5 1.91615 0.00001 -0.00001 0.00004 0.00003 1.91618 A6 2.10540 -0.00001 -0.00000 -0.00001 -0.00001 2.10538 A7 2.25171 -0.00000 0.00002 -0.00005 -0.00003 2.25168 A8 1.95764 0.00000 0.00001 -0.00002 -0.00001 1.95763 A9 2.01268 0.00001 0.00001 0.00001 0.00002 2.01270 A10 2.15008 -0.00000 -0.00000 -0.00001 -0.00001 2.15007 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12038 A12 1.92564 -0.00000 0.00001 -0.00003 -0.00002 1.92562 A13 2.21846 0.00000 0.00000 0.00001 0.00001 2.21847 A14 2.13909 0.00000 -0.00001 0.00002 0.00000 2.13909 A15 1.93338 -0.00001 0.00001 -0.00004 -0.00003 1.93335 A16 1.87940 0.00000 -0.00002 0.00001 -0.00001 1.87939 A17 1.91890 0.00000 0.00003 -0.00003 -0.00001 1.91890 A18 1.92659 0.00000 -0.00002 0.00004 0.00003 1.92661 A19 1.88804 0.00000 0.00001 0.00000 0.00002 1.88805 A20 1.91777 -0.00000 -0.00001 0.00002 0.00000 1.91777 A21 1.82897 0.00000 0.00000 0.00000 0.00001 1.82897 A22 1.94810 -0.00001 0.00001 -0.00002 -0.00001 1.94810 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0.08099 D59 3.14002 -0.00000 0.00003 -0.00009 -0.00006 3.13996 D60 -0.06156 -0.00000 -0.00001 -0.00001 -0.00002 -0.06158 D61 0.07473 -0.00000 0.00002 -0.00008 -0.00006 0.07467 D62 -3.12685 -0.00000 -0.00001 -0.00000 -0.00002 -3.12687 D63 -3.10677 0.00000 -0.00003 0.00013 0.00009 -3.10668 D64 0.09867 0.00000 -0.00001 0.00009 0.00008 0.09875 D65 0.09552 0.00000 0.00000 0.00004 0.00005 0.09557 D66 -2.98222 0.00000 0.00003 0.00001 0.00004 -2.98219 D67 -0.04121 0.00000 0.00000 -0.00002 -0.00002 -0.04123 D68 3.03347 0.00000 -0.00002 0.00002 -0.00000 3.03347 D69 3.03330 0.00000 -0.00003 0.00007 0.00004 3.03335 D70 -0.04642 -0.00000 -0.00001 -0.00003 -0.00004 -0.04647 D71 0.07504 0.00000 -0.00002 -0.00002 -0.00004 0.07500 D72 -3.12510 0.00000 -0.00000 0.00004 0.00004 -3.12506 D73 -3.07302 0.00000 -0.00004 -0.00001 -0.00005 -3.07308 D74 0.01003 0.00000 -0.00003 0.00004 0.00002 0.01005 D75 0.00951 -0.00000 0.00002 -0.00007 -0.00006 0.00945 D76 3.13336 -0.00000 0.00000 -0.00004 -0.00004 3.13332 D77 -3.11061 -0.00000 0.00002 -0.00002 -0.00000 -3.11062 D78 0.01324 0.00000 0.00001 0.00001 0.00002 0.01325 D79 -2.97166 0.00000 0.00006 0.00015 0.00021 -2.97145 D80 0.16799 0.00000 0.00005 0.00016 0.00022 0.16820 D81 0.18852 0.00000 0.00007 0.00011 0.00019 0.18870 D82 -2.95502 0.00000 0.00006 0.00013 0.00020 -2.95483 D83 -3.13664 0.00000 -0.00000 0.00001 0.00001 -3.13664 D84 0.01978 0.00000 0.00000 0.00001 0.00002 0.01979 D85 0.00690 -0.00000 0.00000 -0.00001 -0.00000 0.00689 D86 -3.11987 -0.00000 0.00001 -0.00000 0.00001 -3.11986 D87 3.13701 0.00000 0.00000 -0.00001 -0.00000 3.13701 D88 -0.00295 -0.00000 0.00001 -0.00001 -0.00001 -0.00296 D89 -0.00648 0.00000 -0.00001 0.00001 0.00001 -0.00647 D90 3.13674 0.00000 -0.00000 0.00000 0.00000 3.13675 D91 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D92 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D93 3.12460 0.00000 -0.00000 -0.00000 -0.00001 3.12459 D94 -0.01182 -0.00000 -0.00001 -0.00000 -0.00001 -0.01183 D95 -0.00254 -0.00000 -0.00001 0.00000 -0.00001 -0.00255 D96 3.14153 -0.00000 -0.00001 -0.00001 -0.00002 3.14151 D97 3.13392 -0.00000 -0.00001 0.00000 -0.00000 3.13391 D98 -0.00520 -0.00000 -0.00001 -0.00001 -0.00002 -0.00521 D99 0.00295 0.00000 0.00001 0.00000 0.00001 0.00296 D100 -3.14026 0.00000 0.00000 -0.00001 -0.00000 -3.14026 D101 -3.14113 0.00000 0.00001 0.00002 0.00003 -3.14110 D102 -0.00115 0.00000 0.00001 0.00001 0.00001 -0.00114 D103 0.00160 -0.00000 0.00000 -0.00001 -0.00001 0.00159 D104 3.14154 -0.00000 -0.00000 -0.00000 -0.00001 3.14153 D105 -3.13836 0.00000 0.00000 -0.00000 0.00000 -3.13836 D106 0.00157 0.00000 -0.00000 0.00001 0.00001 0.00158 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001149 0.000006 NO RMS Displacement 0.000290 0.000004 NO Predicted change in Energy=-1.597107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189305 5.322185 7.766776 2 9 0 -0.086373 7.407411 1.299101 3 9 0 3.017913 10.138752 4.854897 4 8 0 2.704033 5.902588 5.079895 5 1 0 1.751644 5.741685 5.042672 6 7 0 4.799192 6.207707 1.523716 7 7 0 4.795169 8.213994 2.572722 8 7 0 4.681838 7.207328 3.467281 9 7 0 1.888330 7.703845 8.785139 10 7 0 -0.105606 9.175868 15.969826 11 6 0 4.865988 7.562199 1.427122 12 6 0 4.673533 6.023223 2.823190 13 6 0 4.421988 7.485228 4.853635 14 6 0 2.921241 7.295111 5.179576 15 6 0 2.066735 8.088951 4.133401 16 6 0 1.311109 7.388104 3.189814 17 6 0 0.635700 8.093925 2.202217 18 6 0 0.636116 9.494290 2.174974 19 6 0 1.423601 10.148340 3.093013 20 6 0 2.147927 9.478718 4.036362 21 6 0 2.567143 7.822204 6.509138 22 6 0 2.206720 7.097902 7.634259 23 6 0 1.755667 5.482115 9.397900 24 6 0 1.646041 6.824169 9.770846 25 6 0 1.277182 7.307186 11.109088 26 6 0 1.212817 6.442663 12.210752 27 6 0 0.856805 6.919285 13.463211 28 6 0 0.561148 8.279366 13.630209 29 6 0 0.628209 9.153931 12.536274 30 6 0 0.984673 8.667021 11.288474 31 6 0 0.193495 8.774567 14.920413 32 1 0 4.977269 8.083720 0.486591 33 1 0 4.574544 5.080873 3.340787 34 1 0 1.291415 6.305292 3.158376 35 1 0 -0.024538 10.008316 1.477912 36 1 0 2.579446 8.898935 6.638013 37 1 0 1.581811 4.606150 10.008617 38 1 0 1.454222 5.390139 12.101438 39 1 0 0.810117 6.248747 14.314996 40 1 0 0.399352 10.205923 12.672356 41 1 0 1.040240 9.332946 10.433999 42 1 0 4.724735 8.512167 5.047190 43 1 0 4.997104 6.802930 5.484831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166428 0.000000 3 F 5.689021 5.453485 0.000000 4 O 2.796631 4.934091 4.253732 0.000000 5 H 2.790748 4.490798 4.579618 0.966603 0.000000 6 N 6.824329 5.035721 5.451866 4.138743 4.678438 7 N 6.490863 5.109025 3.474429 4.000171 4.634222 8 N 5.315276 5.241838 3.645185 2.866109 3.635383 9 N 2.607672 7.747779 4.759362 4.199849 4.227862 10 N 9.349198 14.776940 11.585558 11.713199 11.603692 11 C 7.236955 4.956433 4.669437 4.557533 5.107408 12 C 5.576907 5.186090 4.879189 2.997699 3.680054 13 C 4.260284 5.741609 3.002102 2.346766 3.194748 14 C 3.334933 4.910848 2.863748 1.412882 1.949316 15 C 4.568527 3.624034 2.372126 2.466208 2.536871 16 C 5.097826 2.351196 3.640295 2.778381 2.517508 17 C 6.407851 1.344733 4.110106 4.166652 3.853122 18 C 7.147525 2.375753 3.642839 5.061143 4.852848 19 C 6.761815 3.607053 2.376164 4.859384 4.829844 20 C 5.585201 4.095729 1.364742 3.766553 3.890387 21 C 2.823918 5.861543 2.882031 2.397165 2.672849 22 C 1.780740 6.744501 4.198769 2.863717 2.960194 23 C 1.695342 8.525867 6.626946 4.440874 4.362958 24 C 2.562691 8.666711 6.085643 4.896292 4.851655 25 C 3.992899 9.904805 7.082571 6.352950 6.283097 26 C 4.685928 11.030991 8.427814 7.305104 7.222402 27 C 6.064293 12.210382 9.441315 8.644416 8.549442 28 C 6.765771 12.378845 9.300490 9.129562 9.033432 29 C 6.314064 11.394517 8.104574 8.395110 8.310211 30 C 5.004141 10.125281 6.905865 7.010331 6.939444 31 C 8.190038 13.692610 10.542910 10.553998 10.449688 32 H 8.270424 5.172817 5.210022 5.569863 6.053731 33 H 5.033585 5.595123 5.504341 2.683006 3.361822 34 H 4.796881 2.563175 4.533696 2.418656 2.019910 35 H 8.149278 2.607777 4.547257 6.105439 5.836649 36 H 3.770870 6.151033 2.215605 3.379549 3.632988 37 H 2.430556 9.299761 7.696292 5.218470 5.096949 38 H 4.397074 11.096545 8.803796 7.150294 7.073771 39 H 6.755727 13.098080 10.464223 9.433654 9.333787 40 H 7.149793 11.722564 8.244637 9.026390 8.942606 41 H 4.951831 9.403366 5.973851 6.572822 6.516875 42 H 4.899036 6.198017 2.365585 3.300638 4.063849 43 H 3.909427 6.612675 3.929595 2.496550 3.443074 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188712 1.351465 0.000000 9 N 7.964911 6.877797 6.027423 0.000000 10 N 15.542108 14.297734 13.531755 7.600155 0.000000 11 C 1.359574 1.319943 2.078964 7.938949 15.453507 12 C 1.318506 2.208395 1.347971 6.791662 14.339224 13 C 3.586462 2.423413 1.437612 4.682300 12.121347 14 C 4.251407 3.339408 2.457512 3.772804 11.363474 15 C 4.220884 3.145745 2.838969 4.671059 12.083103 16 C 4.041775 3.633398 3.386958 5.633873 12.981982 17 C 4.620914 4.177664 4.331014 6.712384 13.829938 18 C 5.343872 4.369793 4.823704 6.961897 13.818447 19 C 5.420876 3.921718 4.405194 6.212231 13.003710 20 C 4.903275 3.278668 3.450184 5.076263 12.148156 21 C 5.695883 4.540152 3.755384 2.378019 9.923739 22 C 6.697171 5.793522 4.847875 1.339053 8.896429 23 C 8.473034 7.955175 6.834551 2.308497 7.765201 24 C 8.850850 7.978823 7.006983 1.343187 6.857558 25 C 10.270967 9.277289 8.366533 2.435484 5.388028 26 C 11.275196 10.433719 9.437538 3.712375 4.831074 27 C 12.593662 11.652886 10.706656 4.854271 3.507352 28 C 12.993073 11.840576 11.018823 5.056416 2.592698 29 C 12.138936 10.840637 10.122639 4.214459 3.511160 30 C 10.767975 9.523101 8.773300 2.830369 4.833496 31 C 14.396969 13.189205 12.400633 6.454495 1.162657 32 H 2.150991 2.098111 3.120873 8.862942 16.332757 33 H 2.149877 3.233427 2.132915 6.613372 14.077123 34 H 3.871193 4.032670 3.521940 5.828612 13.203224 35 H 6.141262 5.258115 5.826928 7.897164 14.516029 36 H 6.190802 4.680296 4.163548 2.552651 9.714366 37 H 9.214666 8.867624 7.691903 3.344633 7.698422 38 H 11.124094 10.484871 9.395124 4.066882 5.632870 39 H 13.398927 12.554833 11.557769 5.818863 3.484974 40 H 12.634734 11.193463 10.586061 4.856739 3.491318 41 H 10.163168 8.783577 8.143381 2.468191 5.655353 42 H 4.210814 2.493364 2.049527 4.761391 11.961466 43 H 4.010473 3.242262 2.081691 4.622570 11.899731 11 12 13 14 15 11 C 0.000000 12 C 2.086742 0.000000 13 C 3.456017 2.514645 0.000000 14 C 4.234889 3.200122 1.547457 0.000000 15 C 3.929025 3.574812 2.535830 1.566794 0.000000 16 C 3.971720 3.647357 3.529207 2.561313 1.397324 17 C 4.333457 4.580121 4.662243 3.837508 2.403614 18 C 4.709998 5.363695 5.054145 4.368731 2.803049 19 C 4.616638 5.258465 4.379758 3.838956 2.395227 20 C 4.227178 4.448698 3.132617 2.583232 1.395514 21 C 5.583832 4.610794 2.508923 1.473414 2.442476 22 C 6.768739 5.512394 3.576214 2.564157 3.641124 23 C 8.805348 7.213429 5.636672 4.737064 5.882797 24 C 8.973877 7.620836 5.685230 4.788285 5.792878 25 C 10.328844 9.046539 7.003727 6.153226 7.063622 26 C 11.440529 10.013931 8.094004 7.285796 8.287523 27 C 12.702532 11.339329 9.335718 8.545277 9.480369 28 C 12.959988 11.781067 9.621070 8.829042 9.617297 29 C 11.996067 10.977703 8.729276 7.926803 8.591380 30 C 10.655116 9.605123 7.390461 6.553706 7.259482 31 C 14.330768 13.190278 10.994661 10.223174 10.969900 32 H 1.081187 3.130111 4.442702 5.183943 4.665883 33 H 3.147068 1.079690 2.844803 3.319248 3.995733 34 H 4.165889 3.410372 3.750552 2.778727 2.175600 35 H 5.468392 6.305760 6.126424 5.453568 3.887030 36 H 5.845385 5.216109 2.928743 2.194565 2.681796 37 H 9.652258 7.949666 6.552063 5.687198 6.847132 38 H 11.414859 9.841272 8.107261 7.327567 8.434949 39 H 13.574702 12.125940 10.202541 9.434385 10.422586 40 H 12.385290 11.522572 9.204139 8.424637 8.954076 41 H 9.944633 9.059773 6.781647 5.941371 6.503748 42 H 3.745301 3.338209 1.087991 2.179758 2.842374 43 H 4.130215 2.792306 1.093022 2.155141 3.473799 16 17 18 19 20 16 C 0.000000 17 C 1.389140 0.000000 18 C 2.433420 1.400630 0.000000 19 C 2.764223 2.373801 1.375031 0.000000 20 C 2.405737 2.751104 2.398037 1.364899 0.000000 21 C 3.575469 4.727989 5.030876 4.288182 3.005728 22 C 4.543064 5.741712 6.165490 5.526424 4.314697 23 C 6.509282 7.736519 8.337961 7.850829 6.698715 24 C 6.613635 7.740621 8.114601 7.462777 6.338992 25 C 7.919759 8.964531 9.220237 8.505942 7.449644 26 C 9.070879 10.160242 10.505325 9.844269 8.769989 27 C 10.294118 11.324251 11.580313 10.876078 9.853080 28 C 10.505171 11.429739 11.519724 10.736358 9.797867 29 C 9.536289 10.388282 10.366892 9.528729 8.640806 30 C 8.205515 9.110998 9.157606 8.339816 7.389529 31 C 11.865002 12.744070 12.773414 11.970288 11.080532 32 H 4.607823 4.668265 4.866822 4.866688 4.748902 33 H 3.999515 5.088154 6.028979 5.972358 5.070832 34 H 1.083447 2.131527 3.400912 3.845876 3.402220 35 H 3.402950 2.150680 1.089303 2.173767 3.397903 36 H 3.972577 4.909428 4.904049 3.932431 2.700175 37 H 7.369438 8.602301 9.281929 8.863773 7.728533 38 H 9.133969 10.294417 10.772560 10.187892 9.068801 39 H 11.194587 12.253755 12.567575 11.896053 10.856922 40 H 9.934284 10.683642 10.524139 9.634117 8.841195 41 H 7.505597 8.334330 8.270480 7.396073 6.494457 42 H 4.045517 4.998901 5.092249 4.170534 2.931882 43 H 4.381334 5.609284 6.100556 5.448163 4.168418 21 22 23 24 25 21 C 0.000000 22 C 1.385791 0.000000 23 C 3.805188 2.434059 0.000000 24 C 3.533162 2.225824 1.397217 0.000000 25 C 4.805079 3.603092 2.547154 1.469781 0.000000 26 C 6.020443 4.728791 3.021502 2.507265 1.401858 27 C 7.218009 5.985888 4.404562 3.776970 2.422619 28 C 7.412331 6.328915 5.211902 4.264888 2.795333 29 C 6.469878 5.545151 4.960119 3.756510 2.422497 30 C 5.104897 4.160387 3.783163 2.477238 1.402459 31 C 8.791515 7.742888 6.616553 5.694909 4.225374 32 H 6.492162 7.728967 9.826418 9.943889 11.275242 33 H 4.645751 5.301783 6.692958 7.277421 8.727861 34 H 3.893085 4.636761 6.310690 6.642270 8.013602 35 H 6.067053 7.165866 9.294183 9.038936 10.087127 36 H 1.084486 2.091687 4.468808 3.871762 4.921389 37 H 4.853888 3.498130 1.081904 2.231652 2.932479 38 H 6.198980 4.841321 2.721846 2.743155 2.165911 39 H 8.154405 6.877776 5.065532 4.656090 3.408267 40 H 6.954616 6.189410 5.905592 4.627014 3.408382 41 H 4.474182 3.767577 4.051448 2.664719 2.148393 42 H 2.696024 3.877303 6.076616 5.885628 7.077020 43 H 2.827160 3.534585 5.250103 5.440588 6.761979 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411018 1.401828 0.000000 29 C 2.792615 2.430043 1.402160 0.000000 30 C 2.418763 2.792922 2.411093 1.386056 0.000000 31 C 3.717399 2.450610 1.430042 2.452960 3.718670 32 H 12.422565 13.664802 13.867050 12.855136 11.530903 33 H 9.582900 10.939141 11.498256 10.803719 9.429388 34 H 9.053760 10.332256 10.681271 9.823419 8.471738 35 H 11.377117 12.408315 12.288637 11.110510 9.953125 36 H 6.241504 7.312307 7.303984 6.217864 4.921775 37 H 2.891079 4.220243 5.258346 5.289680 4.299451 38 H 1.085372 2.132984 3.388562 3.877822 3.408716 39 H 2.151188 1.085052 2.157390 3.411309 3.877932 40 H 3.877748 3.411262 2.157610 1.085165 2.150802 41 H 3.397112 3.877569 3.399311 2.149739 1.084745 42 H 8.242150 9.398275 9.542424 8.560360 7.277752 43 H 7.725842 8.989448 9.391738 8.621908 7.297720 31 32 33 34 35 31 C 0.000000 32 H 15.221596 0.000000 33 H 12.919934 4.162417 0.000000 34 H 12.068482 4.887408 3.508762 0.000000 35 H 13.500759 5.450217 6.992964 4.274117 0.000000 36 H 8.620114 6.652377 5.424916 4.527017 5.885414 37 H 6.590058 10.690725 7.324054 7.063796 10.224318 38 H 4.581529 12.432695 9.304895 8.991239 11.677911 39 H 2.669555 14.558745 11.660536 11.167140 13.402303 40 H 2.672998 13.189160 11.435757 10.321169 11.204209 41 H 4.599639 10.770872 8.993613 7.884445 9.044411 42 H 10.866532 4.587636 3.835121 4.497288 6.126483 43 H 10.769968 5.159769 2.782259 4.403654 7.179609 36 37 38 39 40 36 H 0.000000 37 H 5.548355 0.000000 38 H 6.589901 2.238486 0.000000 39 H 8.312044 4.673172 2.460064 0.000000 40 H 6.547849 6.312779 4.962910 4.304212 0.000000 41 H 4.119105 4.776699 4.300868 4.962598 2.486578 42 H 2.698624 7.053418 8.378886 10.312106 8.928656 43 H 3.401196 6.079038 7.637243 9.788247 9.185870 41 42 43 41 H 0.000000 42 H 6.577757 0.000000 43 H 6.822904 1.785275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406791 0.0578739 0.0550350 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4526898596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4077574177 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000110 -0.000014 0.000059 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2919 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2243 2123. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680790 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000005256 0.000006216 0.000003438 2 9 -0.000003859 -0.000002451 -0.000002708 3 9 -0.000004995 -0.000004190 -0.000006090 4 8 0.000009183 0.000018286 -0.000005121 5 1 -0.000009392 -0.000002631 -0.000002139 6 7 0.000004595 0.000001742 -0.000003027 7 7 0.000003344 -0.000000710 0.000001656 8 7 0.000006094 0.000002207 0.000000428 9 7 0.000001640 -0.000000268 -0.000003020 10 7 -0.000003354 -0.000002108 -0.000003710 11 6 -0.000008647 -0.000003079 -0.000000027 12 6 -0.000003848 0.000002830 -0.000000232 13 6 -0.000005471 0.000006143 -0.000002658 14 6 0.000009102 -0.000027302 0.000012196 15 6 -0.000010172 0.000012055 -0.000008364 16 6 -0.000001976 -0.000004959 0.000003725 17 6 0.000005277 0.000006402 0.000003686 18 6 0.000002344 -0.000006157 -0.000000202 19 6 -0.000005908 0.000003153 -0.000004499 20 6 0.000007640 0.000000397 0.000012541 21 6 -0.000001883 0.000003220 -0.000003317 22 6 -0.000005946 -0.000003850 0.000003280 23 6 -0.000004639 0.000000498 0.000002744 24 6 0.000003307 -0.000005319 -0.000001291 25 6 0.000000249 0.000001647 0.000000355 26 6 0.000001075 0.000000686 0.000003319 27 6 0.000000917 -0.000000141 -0.000002751 28 6 -0.000002654 -0.000001727 -0.000004369 29 6 0.000000161 -0.000001869 0.000000803 30 6 -0.000001147 0.000000071 0.000000012 31 6 0.000008483 0.000002388 0.000007325 32 1 -0.000000551 0.000000131 -0.000000760 33 1 0.000001894 -0.000000213 -0.000001372 34 1 -0.000000237 -0.000000750 -0.000001236 35 1 -0.000002562 0.000000873 0.000000733 36 1 0.000003443 0.000000099 -0.000000668 37 1 0.000000588 -0.000000001 0.000000390 38 1 0.000002051 -0.000001193 -0.000000625 39 1 0.000000943 -0.000001117 0.000000992 40 1 -0.000000402 0.000000501 0.000000191 41 1 0.000000149 0.000000224 0.000000298 42 1 0.000000380 0.000001710 0.000001453 43 1 -0.000000473 -0.000001444 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027302 RMS 0.000004967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015668 RMS 0.000002801 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= -1.53D-08 DEPred=-1.60D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.19D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00275 0.00549 0.00922 0.01130 0.01187 Eigenvalues --- 0.01338 0.01522 0.01584 0.01625 0.01791 Eigenvalues --- 0.01825 0.01839 0.02026 0.02061 0.02062 Eigenvalues --- 0.02093 0.02124 0.02132 0.02156 0.02166 Eigenvalues --- 0.02167 0.02179 0.02197 0.02199 0.02201 Eigenvalues --- 0.02215 0.02280 0.02312 0.02358 0.02410 Eigenvalues --- 0.02456 0.02503 0.02523 0.03242 0.03905 Eigenvalues --- 0.05326 0.05569 0.06231 0.06590 0.07267 Eigenvalues --- 0.07996 0.08207 0.09226 0.12652 0.14071 Eigenvalues --- 0.15630 0.15800 0.15980 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16009 0.16024 0.16184 Eigenvalues --- 0.16270 0.17216 0.20241 0.22005 0.22458 Eigenvalues --- 0.22600 0.22982 0.23389 0.23646 0.23728 Eigenvalues --- 0.23964 0.24360 0.24691 0.24940 0.24983 Eigenvalues --- 0.25011 0.25032 0.25891 0.25983 0.26118 Eigenvalues --- 0.27137 0.28006 0.29599 0.32696 0.34125 Eigenvalues --- 0.34397 0.34594 0.34894 0.35120 0.35254 Eigenvalues --- 0.35299 0.35312 0.35384 0.35513 0.35676 Eigenvalues --- 0.35748 0.35877 0.35960 0.36449 0.37430 Eigenvalues --- 0.40742 0.40991 0.41566 0.41639 0.42309 Eigenvalues --- 0.42981 0.43831 0.44333 0.45346 0.45508 Eigenvalues --- 0.45877 0.46505 0.46652 0.46861 0.47985 Eigenvalues --- 0.48781 0.50674 0.50699 0.51524 0.52289 Eigenvalues --- 0.53536 0.53906 0.54594 0.56001 0.56422 Eigenvalues --- 0.60356 0.67389 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.91585882D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.74108 -0.37537 -0.36572 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045374 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36511 -0.00000 -0.00003 -0.00001 -0.00004 3.36507 R2 3.20373 0.00000 -0.00002 0.00001 -0.00002 3.20372 R3 2.54118 0.00000 0.00001 0.00001 0.00001 2.54119 R4 2.57899 -0.00001 -0.00002 -0.00002 -0.00004 2.57895 R5 1.82662 0.00001 -0.00000 0.00001 0.00001 1.82663 R6 2.66996 -0.00001 -0.00001 -0.00003 -0.00004 2.66992 R7 2.56922 -0.00000 0.00001 -0.00001 0.00000 2.56922 R8 2.49162 0.00000 0.00002 -0.00000 0.00001 2.49163 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 -0.00002 0.00000 -0.00001 2.54728 R12 2.71669 0.00000 -0.00000 0.00001 0.00001 2.71670 R13 2.53044 -0.00000 0.00001 -0.00001 0.00000 2.53044 R14 2.53826 0.00000 0.00000 0.00001 0.00001 2.53826 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00001 -0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00001 -0.00000 0.00000 2.04032 R18 2.92427 0.00000 -0.00001 0.00001 -0.00000 2.92427 R19 2.05600 0.00000 0.00000 0.00000 0.00001 2.05601 R20 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R21 2.96081 0.00001 0.00000 0.00005 0.00005 2.96086 R22 2.78435 0.00000 -0.00003 0.00000 -0.00003 2.78432 R23 2.64056 0.00000 0.00000 -0.00000 -0.00000 2.64056 R24 2.63714 -0.00000 0.00001 -0.00000 0.00001 2.63715 R25 2.62509 -0.00000 -0.00000 -0.00000 -0.00000 2.62509 R26 2.04742 0.00000 0.00001 0.00000 0.00001 2.04742 R27 2.64681 -0.00000 -0.00001 -0.00000 -0.00001 2.64679 R28 2.59843 -0.00000 -0.00000 -0.00001 -0.00001 2.59843 R29 2.05848 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57928 0.00001 0.00001 0.00001 0.00002 2.57930 R31 2.61876 0.00001 -0.00001 0.00001 0.00000 2.61877 R32 2.04938 -0.00000 0.00001 0.00000 0.00001 2.04939 R33 2.64036 -0.00000 0.00001 -0.00001 -0.00001 2.64035 R34 2.04450 0.00000 0.00001 -0.00000 0.00001 2.04451 R35 2.77748 0.00000 -0.00002 0.00000 -0.00001 2.77747 R36 2.64913 0.00000 -0.00001 0.00000 -0.00000 2.64912 R37 2.65026 0.00000 -0.00001 0.00000 -0.00001 2.65026 R38 2.62023 -0.00000 0.00001 -0.00001 0.00000 2.62023 R39 2.05106 0.00000 0.00000 0.00000 0.00001 2.05106 R40 2.64907 -0.00000 -0.00001 0.00000 -0.00001 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64969 R43 2.70239 0.00000 0.00001 0.00000 0.00001 2.70240 R44 2.61927 -0.00000 0.00001 -0.00000 0.00001 2.61928 R45 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05067 R46 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04988 A1 1.55083 0.00000 0.00000 0.00001 0.00002 1.55084 A2 1.89468 0.00000 0.00002 0.00001 0.00004 1.89472 A3 1.78657 -0.00000 0.00001 -0.00001 -0.00001 1.78656 A4 1.78357 0.00000 -0.00001 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0.08106 D59 3.13996 0.00000 -0.00005 0.00001 -0.00004 3.13992 D60 -0.06158 -0.00000 -0.00001 -0.00004 -0.00004 -0.06162 D61 0.07467 0.00000 -0.00006 0.00005 -0.00002 0.07465 D62 -3.12687 0.00000 -0.00002 -0.00000 -0.00002 -3.12689 D63 -3.10668 -0.00000 0.00010 -0.00005 0.00005 -3.10663 D64 0.09875 0.00000 0.00008 0.00002 0.00009 0.09885 D65 0.09557 0.00000 0.00005 0.00000 0.00006 0.09563 D66 -2.98219 0.00000 0.00003 0.00006 0.00010 -2.98209 D67 -0.04123 0.00000 -0.00003 0.00002 -0.00000 -0.04123 D68 3.03347 -0.00000 -0.00000 -0.00004 -0.00005 3.03342 D69 3.03335 -0.00000 0.00003 -0.00006 -0.00003 3.03331 D70 -0.04647 -0.00000 -0.00005 -0.00001 -0.00006 -0.04652 D71 0.07500 0.00000 -0.00010 0.00019 0.00010 0.07510 D72 -3.12506 0.00000 0.00001 0.00010 0.00011 -3.12495 D73 -3.07308 0.00000 -0.00015 0.00019 0.00004 -3.07303 D74 0.01005 0.00000 -0.00004 0.00010 0.00006 0.01011 D75 0.00945 0.00000 -0.00005 0.00014 0.00009 0.00955 D76 3.13332 0.00000 -0.00003 0.00008 0.00005 3.13337 D77 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0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D97 3.13391 -0.00000 -0.00001 -0.00000 -0.00001 3.13391 D98 -0.00521 0.00000 -0.00001 0.00000 -0.00000 -0.00522 D99 0.00296 -0.00000 0.00000 -0.00000 -0.00000 0.00296 D100 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D101 -3.14110 -0.00000 0.00000 -0.00001 -0.00000 -3.14111 D102 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00114 D103 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D106 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002042 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-9.571847D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189169 5.321963 7.766848 2 9 0 -0.086801 7.407484 1.299808 3 9 0 3.018342 10.138519 4.855057 4 8 0 2.704540 5.902359 5.079804 5 1 0 1.752163 5.741428 5.042220 6 7 0 4.798954 6.208012 1.523304 7 7 0 4.795098 8.214180 2.572555 8 7 0 4.682027 7.207398 3.467015 9 7 0 1.888737 7.703695 8.785155 10 7 0 -0.106075 9.176236 15.969488 11 6 0 4.865589 7.562523 1.426856 12 6 0 4.673613 6.023371 2.822795 13 6 0 4.422396 7.485107 4.853452 14 6 0 2.921715 7.294859 5.179611 15 6 0 2.066977 8.088784 4.133654 16 6 0 1.311125 7.388014 3.190191 17 6 0 0.635453 8.093927 2.202841 18 6 0 0.635792 9.494289 2.175775 19 6 0 1.423506 10.148270 3.093662 20 6 0 2.148138 9.478564 4.036729 21 6 0 2.567752 7.821879 6.509223 22 6 0 2.207064 7.097651 7.634310 23 6 0 1.755239 5.482001 9.397874 24 6 0 1.646023 6.824085 9.770821 25 6 0 1.277106 7.307214 11.108999 26 6 0 1.212717 6.442772 12.210723 27 6 0 0.856631 6.919487 13.463128 28 6 0 0.560936 8.279572 13.629999 29 6 0 0.628023 9.154055 12.536005 30 6 0 0.984557 8.667052 11.288256 31 6 0 0.193215 8.774872 14.920154 32 1 0 4.976611 8.084156 0.486355 33 1 0 4.574825 5.080955 3.340317 34 1 0 1.291434 6.305204 3.158590 35 1 0 -0.025120 10.008366 1.478993 36 1 0 2.580352 8.898602 6.638160 37 1 0 1.580983 4.606082 10.008550 38 1 0 1.454180 5.390249 12.101494 39 1 0 0.809927 6.249017 14.314967 40 1 0 0.399130 10.206053 12.671994 41 1 0 1.040148 9.332914 10.433731 42 1 0 4.725147 8.512033 5.047093 43 1 0 4.997659 6.802745 5.484445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166034 0.000000 3 F 5.689047 5.453464 0.000000 4 O 2.796903 4.934101 4.253708 0.000000 5 H 2.791150 4.490343 4.579591 0.966609 0.000000 6 N 6.824800 5.035800 5.451609 4.138682 4.677970 7 N 6.491260 5.109166 3.474156 4.000156 4.633919 8 N 5.315803 5.241998 3.644994 2.866125 3.635168 9 N 2.607653 7.747316 4.759206 4.199996 4.228322 10 N 9.349164 14.775939 11.585272 11.713370 11.604143 11 C 7.237321 4.956445 4.669115 4.557445 5.106924 12 C 5.577463 5.186213 4.878982 2.997663 3.679703 13 C 4.260794 5.741713 3.001993 2.346775 3.194713 14 C 3.335076 4.910879 2.863752 1.412863 1.949328 15 C 4.568405 3.624033 2.372116 2.466199 2.536667 16 C 5.097579 2.351196 3.640281 2.778383 2.517096 17 C 6.407494 1.344740 4.110081 4.166654 3.852709 18 C 7.147124 2.375756 3.642819 5.061132 4.852500 19 C 6.761519 3.607056 2.376154 4.859379 4.829612 20 C 5.585051 4.095737 1.364719 3.766540 3.890243 21 C 2.823919 5.861432 2.882034 2.397187 2.673118 22 C 1.780717 6.744163 4.198726 2.863862 2.960609 23 C 1.695334 8.525214 6.626898 4.441126 4.363374 24 C 2.562672 8.666088 6.085513 4.896496 4.852121 25 C 3.992875 9.904066 7.082371 6.353139 6.283563 26 C 4.685904 11.030298 8.427612 7.305312 7.222902 27 C 6.064268 12.209609 9.441083 8.644619 8.549941 28 C 6.765733 12.377953 9.300222 9.129732 9.033889 29 C 6.314029 11.393577 8.104304 8.395259 8.310627 30 C 5.004101 10.124397 6.905617 7.010474 6.939846 31 C 8.190007 13.691676 10.542630 10.554173 10.450152 32 H 8.270738 5.172787 5.209682 5.569768 6.053210 33 H 5.034244 5.595281 5.504183 2.683000 3.361565 34 H 4.796742 2.563127 4.533709 2.418722 2.019450 35 H 8.148777 2.607777 4.547243 6.105422 5.836273 36 H 3.770849 6.151028 2.215555 3.379551 3.633273 37 H 2.430557 9.299007 7.696255 5.218740 5.097327 38 H 4.397048 11.095958 8.803609 7.150510 7.074282 39 H 6.755709 13.097348 10.463996 9.433873 9.334307 40 H 7.149758 11.721550 8.244351 9.026519 8.942988 41 H 4.951792 9.402438 5.973596 6.572932 6.517218 42 H 4.899469 6.198146 2.365484 3.300655 4.063854 43 H 3.910203 6.612763 3.929531 2.496563 3.443138 6 7 8 9 10 6 N 0.000000 7 N 2.263990 0.000000 8 N 2.188711 1.351464 0.000000 9 N 7.964980 6.877785 6.027553 0.000000 10 N 15.542261 14.297722 13.531965 7.600151 0.000000 11 C 1.359575 1.319943 2.078955 7.938900 15.453467 12 C 1.318514 2.208398 1.347965 6.791816 14.339509 13 C 3.586454 2.423416 1.437616 4.682467 12.121601 14 C 4.251334 3.339380 2.457506 3.772815 11.363473 15 C 4.220773 3.145695 2.838968 4.670816 12.082701 16 C 4.041765 3.633468 3.387069 5.633552 12.981395 17 C 4.620951 4.177774 4.331147 6.711919 13.829020 18 C 5.343898 4.369890 4.823815 6.961322 13.817309 19 C 5.420821 3.921720 4.405233 6.211721 13.002744 20 C 4.903125 3.278547 3.450125 5.075923 12.147577 21 C 5.695807 4.540080 3.755367 2.378002 9.923721 22 C 6.697294 5.793611 4.848076 1.339054 8.896421 23 C 8.473497 7.955535 6.835070 2.308499 7.765176 24 C 8.851105 7.978977 7.007298 1.343191 6.857546 25 C 10.271183 9.277378 8.366802 2.435476 5.388022 26 C 11.275510 10.433869 9.437860 3.712337 4.831082 27 C 12.593947 11.652997 10.706952 4.854241 3.507358 28 C 12.993237 11.840586 11.019038 5.056402 2.592704 29 C 12.139004 10.840582 10.122796 4.214477 3.511153 30 C 10.768045 9.523065 8.773466 2.830391 4.833495 31 C 14.397125 13.189197 12.400840 6.454489 1.162655 32 H 2.150986 2.098114 3.120868 8.862832 16.332597 33 H 2.149890 3.233431 2.132910 6.613630 14.077575 34 H 3.871214 4.032776 3.522102 5.828446 13.202839 35 H 6.141363 5.258277 5.827082 7.896478 14.514594 36 H 6.190575 4.680030 4.163337 2.552591 9.714301 37 H 9.215254 8.868085 7.692529 3.344640 7.698393 38 H 11.124494 10.485085 9.395492 4.066815 5.632891 39 H 13.399278 12.554987 11.558102 5.818826 3.484984 40 H 12.634717 11.193336 10.586160 4.856773 3.491306 41 H 10.163136 8.783468 8.143479 2.468251 5.655350 42 H 4.210825 2.493381 2.049532 4.761485 11.961630 43 H 4.010465 3.242266 2.081681 4.622964 11.900323 11 12 13 14 15 11 C 0.000000 12 C 2.086742 0.000000 13 C 3.456005 2.514627 0.000000 14 C 4.234792 3.200064 1.547455 0.000000 15 C 3.928859 3.574750 2.535849 1.566819 0.000000 16 C 3.971652 3.647404 3.529287 2.561342 1.397324 17 C 4.333428 4.580206 4.662332 3.837534 2.403607 18 C 4.709966 5.363759 5.054219 4.368749 2.803039 19 C 4.616521 5.258456 4.379798 3.838980 2.395229 20 C 4.226959 4.448597 3.132595 2.583248 1.395517 21 C 5.583706 4.610752 2.508924 1.473400 2.442405 22 C 6.768777 5.512588 3.576449 2.564208 3.640956 23 C 8.805679 7.213990 5.637192 4.737179 5.882560 24 C 8.973998 7.621188 5.685571 4.788342 5.792608 25 C 10.328905 9.046861 7.004025 6.153254 7.063298 26 C 11.440677 10.014334 8.094315 7.285826 8.287228 27 C 12.702640 11.339712 9.336012 8.545298 9.480046 28 C 12.959973 11.781350 9.621322 8.829042 9.616919 29 C 11.995962 10.977906 8.729506 7.926800 8.590977 30 C 10.655027 9.605323 7.390699 6.553704 7.259088 31 C 14.330735 13.190559 10.994906 10.223176 10.969516 32 H 1.081189 3.130111 4.442696 5.183844 4.665703 33 H 3.147071 1.079692 2.844778 3.319209 3.995713 34 H 4.165854 3.410472 3.750686 2.778806 2.175632 35 H 5.468446 6.305877 6.126516 5.453580 3.887016 36 H 5.845092 5.215909 2.928528 2.194512 2.681773 37 H 9.652702 7.950355 6.552667 5.687331 6.846883 38 H 11.415095 9.841741 8.107580 7.327596 8.434696 39 H 13.574869 12.126376 10.202848 9.434413 10.422286 40 H 12.385097 11.522706 9.204337 8.424624 8.953647 41 H 9.944449 9.059884 6.781851 5.941358 6.503323 42 H 3.745318 3.338203 1.087995 2.179780 2.842425 43 H 4.130222 2.792277 1.093023 2.155143 3.473821 16 17 18 19 20 16 C 0.000000 17 C 1.389138 0.000000 18 C 2.433415 1.400623 0.000000 19 C 2.764228 2.373797 1.375028 0.000000 20 C 2.405746 2.751105 2.398038 1.364907 0.000000 21 C 3.575377 4.727866 5.030725 4.288059 3.005646 22 C 4.542820 5.741375 6.165093 5.526095 4.314488 23 C 6.508875 7.735928 8.337286 7.850299 6.698415 24 C 6.613234 7.740030 8.113894 7.462182 6.338627 25 C 7.919293 8.963832 9.219386 8.505213 7.449192 26 C 9.070455 10.159588 10.504512 9.843573 8.769562 27 C 10.293654 11.323528 11.579409 10.875302 9.852607 28 C 10.504630 11.428909 11.518698 10.735476 9.797328 29 C 9.535710 10.387405 10.365818 9.527806 8.640240 30 C 8.204952 9.110165 9.156597 8.338948 7.388987 31 C 11.864448 12.743206 12.772339 11.969367 11.079976 32 H 4.607725 4.668198 4.866756 4.866536 4.748661 33 H 3.999600 5.088272 6.029067 5.972381 5.070775 34 H 1.083450 2.131501 3.400890 3.845883 3.402246 35 H 3.402939 2.150671 1.089305 2.173764 3.397905 36 H 3.972569 4.909398 4.903982 3.932356 2.700113 37 H 7.368988 8.601638 9.281181 8.863200 7.728220 38 H 9.133612 10.293859 10.771853 10.187283 9.068426 39 H 11.194157 12.253070 12.566706 11.895307 10.856471 40 H 9.933663 10.682700 10.522986 9.633126 8.840593 41 H 7.504994 8.333451 8.269424 7.395159 6.493881 42 H 4.045621 4.999018 5.092359 4.170611 2.931892 43 H 4.381401 5.609360 6.100622 5.448206 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385793 0.000000 23 C 3.805195 2.434056 0.000000 24 C 3.533156 2.225822 1.397214 0.000000 25 C 4.805058 3.603082 2.547147 1.469773 0.000000 26 C 6.020395 4.728757 3.021511 2.507245 1.401856 27 C 7.217966 5.985861 4.404560 3.776953 2.422613 28 C 7.412303 6.328899 5.211875 4.264870 2.795321 29 C 6.469879 5.545158 4.960086 3.756504 2.422494 30 C 5.104898 4.160392 3.783126 2.477231 1.402455 31 C 8.791495 7.742880 6.616532 5.694897 4.225369 32 H 6.492021 7.728962 9.826679 9.943938 11.275218 33 H 4.645748 5.302050 6.693647 7.277896 8.728322 34 H 3.893075 4.636639 6.310424 6.642030 8.013316 35 H 6.066871 7.165392 9.293349 9.038074 10.086081 36 H 1.084489 2.091670 4.468780 3.871712 4.921318 37 H 4.853900 3.498129 1.081908 2.231655 2.932480 38 H 6.198900 4.841259 2.721877 2.743124 2.165908 39 H 8.154353 6.877743 5.065543 4.656074 3.408264 40 H 6.954635 6.189430 5.905553 4.627014 3.408382 41 H 4.474211 3.767605 4.051405 2.664725 2.148395 42 H 2.696014 3.877488 6.077067 5.885897 7.077237 43 H 2.827235 3.535012 5.250960 5.441226 6.762589 26 27 28 29 30 26 C 0.000000 27 C 1.386569 0.000000 28 C 2.411016 1.401825 0.000000 29 C 2.792621 2.430045 1.402158 0.000000 30 C 2.418765 2.792923 2.411090 1.386061 0.000000 31 C 3.717404 2.450613 1.430050 2.452959 3.718673 32 H 12.422634 13.664821 13.866930 12.854920 11.530713 33 H 9.583445 10.939674 11.498696 10.804077 9.429733 34 H 9.053520 10.331984 10.680925 9.823033 8.471362 35 H 11.376103 12.407182 12.287357 11.109183 9.951895 36 H 6.241393 7.312202 7.303907 6.217831 4.921745 37 H 2.891127 4.220265 5.258319 5.289633 4.299401 38 H 1.085376 2.132998 3.388569 3.877831 3.408716 39 H 2.151191 1.085053 2.157390 3.411311 3.877933 40 H 3.877754 3.411264 2.157611 1.085166 2.150809 41 H 3.397117 3.877571 3.399310 2.149742 1.084747 42 H 8.242366 9.398471 9.542587 8.560515 7.277923 43 H 7.726460 8.990057 9.392315 8.622463 7.298277 31 32 33 34 35 31 C 0.000000 32 H 15.221450 0.000000 33 H 12.920378 4.162421 0.000000 34 H 12.068129 4.887334 3.508912 0.000000 35 H 13.499408 5.450250 6.993096 4.274081 0.000000 36 H 8.620044 6.652074 5.424769 4.527077 5.885326 37 H 6.590036 10.691094 7.324884 7.063484 10.223384 38 H 4.581545 12.432865 9.305500 8.991061 11.677023 39 H 2.669556 14.558829 11.661122 11.166904 13.401203 40 H 2.672996 13.188843 11.436051 10.320741 11.202783 41 H 4.599642 10.770582 8.993866 7.884025 9.043139 42 H 10.866685 4.587662 3.835098 4.497435 6.126613 43 H 10.770542 5.159784 2.782200 4.403777 7.179691 36 37 38 39 40 36 H 0.000000 37 H 5.548333 0.000000 38 H 6.589752 2.238619 0.000000 39 H 8.311923 4.673220 2.460082 0.000000 40 H 6.547848 6.312716 4.962920 4.304213 0.000000 41 H 4.119128 4.776633 4.300869 4.962602 2.486583 42 H 2.698347 7.053955 8.379102 10.312307 8.928787 43 H 3.401037 6.080010 7.637849 9.788862 9.186394 41 42 43 41 H 0.000000 42 H 6.577913 0.000000 43 H 6.823422 1.785275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406585 0.0578761 0.0550374 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4611881751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4162554203 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000059 -0.000021 0.000073 Rot= 1.000000 0.000001 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3279 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3295 220. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680791 A.U. after 7 cycles NFock= 7 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 -0.000001239 0.000001725 -0.000013065 2 9 -0.000002328 0.000000215 0.000001819 3 9 0.000002922 0.000002568 0.000000976 4 8 0.000002644 0.000005139 0.000000655 5 1 -0.000000377 -0.000000407 0.000005916 6 7 -0.000008018 0.000003000 0.000002917 7 7 -0.000010775 -0.000002518 -0.000001065 8 7 0.000005590 0.000003817 0.000008456 9 7 -0.000002032 -0.000003577 -0.000001504 10 7 0.000001296 -0.000000660 -0.000000438 11 6 0.000010223 -0.000003708 -0.000004277 12 6 0.000002007 0.000000614 -0.000007413 13 6 0.000000865 0.000005024 -0.000002330 14 6 0.000007352 -0.000022234 0.000002389 15 6 -0.000005532 0.000015264 -0.000001074 16 6 -0.000004163 -0.000004851 0.000001124 17 6 0.000003268 -0.000002798 -0.000001972 18 6 0.000000296 -0.000000531 -0.000001785 19 6 -0.000001154 0.000003267 0.000000601 20 6 -0.000006721 -0.000005294 -0.000001376 21 6 0.000000324 0.000010110 0.000000976 22 6 -0.000000624 -0.000001582 0.000002383 23 6 0.000002687 -0.000001315 0.000009334 24 6 0.000001366 -0.000000863 -0.000007366 25 6 -0.000001122 -0.000001487 0.000001375 26 6 -0.000000138 0.000000187 0.000006326 27 6 0.000002582 -0.000004469 -0.000003337 28 6 -0.000000451 0.000002422 0.000003329 29 6 0.000001884 -0.000002581 -0.000003366 30 6 -0.000002247 0.000005802 0.000002783 31 6 0.000000044 -0.000001477 -0.000001145 32 1 -0.000001189 0.000000172 0.000000613 33 1 0.000001613 0.000001286 -0.000003116 34 1 0.000001248 0.000000624 -0.000000401 35 1 -0.000001352 0.000000623 0.000000745 36 1 0.000000716 -0.000000940 0.000000403 37 1 0.000001131 0.000002272 -0.000000703 38 1 0.000001702 0.000000826 -0.000000115 39 1 0.000001140 -0.000000264 0.000000334 40 1 -0.000000087 -0.000000230 0.000000069 41 1 0.000000049 -0.000001150 0.000001172 42 1 -0.000001584 -0.000001291 0.000001381 43 1 -0.000001816 -0.000000729 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022234 RMS 0.000004221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019534 RMS 0.000002806 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= -6.73D-09 DEPred=-9.57D-09 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.64D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00196 0.00553 0.00898 0.01041 0.01187 Eigenvalues --- 0.01347 0.01528 0.01579 0.01666 0.01792 Eigenvalues --- 0.01825 0.01847 0.02026 0.02061 0.02062 Eigenvalues --- 0.02109 0.02124 0.02133 0.02159 0.02166 Eigenvalues --- 0.02167 0.02196 0.02198 0.02200 0.02210 Eigenvalues --- 0.02221 0.02288 0.02322 0.02407 0.02456 Eigenvalues --- 0.02458 0.02508 0.02524 0.03328 0.04739 Eigenvalues --- 0.05338 0.05574 0.06176 0.06334 0.07170 Eigenvalues --- 0.08079 0.08206 0.09287 0.12679 0.14066 Eigenvalues --- 0.15648 0.15858 0.15974 0.15999 0.16000 Eigenvalues --- 0.16003 0.16007 0.16012 0.16026 0.16219 Eigenvalues --- 0.16235 0.17353 0.19926 0.22042 0.22399 Eigenvalues --- 0.22717 0.22985 0.23486 0.23615 0.23767 Eigenvalues --- 0.23994 0.24478 0.24707 0.24925 0.24980 Eigenvalues --- 0.25018 0.25103 0.25830 0.25908 0.26721 Eigenvalues --- 0.27235 0.28045 0.29642 0.34125 0.34387 Eigenvalues --- 0.34555 0.34883 0.34933 0.35138 0.35276 Eigenvalues --- 0.35305 0.35325 0.35420 0.35513 0.35715 Eigenvalues --- 0.35780 0.35922 0.36216 0.36751 0.40315 Eigenvalues --- 0.40774 0.41216 0.41277 0.41665 0.42311 Eigenvalues --- 0.43074 0.43750 0.44535 0.45341 0.45621 Eigenvalues --- 0.45903 0.46511 0.46690 0.47318 0.48396 Eigenvalues --- 0.49563 0.50735 0.51493 0.52010 0.52298 Eigenvalues --- 0.53543 0.53897 0.54715 0.56284 0.56988 Eigenvalues --- 0.60518 0.67687 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.46162044D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38843 -0.38843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026602 RMS(Int)= 0.00000001 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 3.36507 -0.00000 -0.00002 -0.00001 -0.00003 3.36504 R2 3.20372 0.00001 -0.00001 0.00001 0.00001 3.20372 R3 2.54119 -0.00000 0.00001 0.00000 0.00001 2.54120 R4 2.57895 0.00000 -0.00002 -0.00000 -0.00002 2.57893 R5 1.82663 0.00000 0.00000 -0.00000 0.00000 1.82663 R6 2.66992 -0.00001 -0.00001 -0.00001 -0.00003 2.66990 R7 2.56922 -0.00000 0.00000 -0.00001 -0.00001 2.56922 R8 2.49163 -0.00000 0.00001 -0.00000 0.00000 2.49163 R9 2.55390 -0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54728 0.00001 -0.00000 0.00001 0.00000 2.54729 R12 2.71670 0.00000 0.00000 0.00001 0.00001 2.71671 R13 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53044 R14 2.53826 -0.00000 0.00000 0.00000 0.00001 2.53827 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92427 0.00000 -0.00000 0.00000 0.00000 2.92427 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06552 R21 2.96086 0.00001 0.00002 0.00003 0.00005 2.96091 R22 2.78432 -0.00000 -0.00001 -0.00001 -0.00002 2.78431 R23 2.64056 0.00000 -0.00000 0.00000 0.00000 2.64056 R24 2.63715 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62509 0.00000 -0.00000 -0.00000 -0.00000 2.62509 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64679 0.00000 -0.00001 0.00000 -0.00000 2.64679 R28 2.59843 0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00001 0.00000 0.00001 2.57931 R31 2.61877 -0.00000 0.00000 0.00000 0.00000 2.61877 R32 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R33 2.64035 -0.00000 -0.00000 -0.00000 -0.00001 2.64035 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00001 -0.00001 0.00001 0.00001 2.77747 R36 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64913 R37 2.65026 0.00000 -0.00000 0.00000 0.00000 2.65026 R38 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R40 2.64907 0.00000 -0.00000 0.00000 -0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64969 0.00000 -0.00000 0.00000 -0.00000 2.64969 R43 2.70240 -0.00000 0.00001 -0.00000 0.00000 2.70240 R44 2.61928 -0.00000 0.00000 -0.00000 0.00000 2.61928 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04987 A1 1.55084 -0.00000 0.00001 -0.00000 0.00000 1.55084 A2 1.89472 -0.00000 0.00001 0.00000 0.00002 1.89473 A3 1.78656 0.00000 -0.00000 0.00000 -0.00000 1.78656 A4 1.78356 0.00000 -0.00000 0.00002 0.00001 1.78357 A5 1.91619 -0.00001 0.00000 -0.00002 -0.00002 1.91618 A6 2.10539 0.00000 0.00000 0.00001 0.00001 2.10539 A7 2.25165 0.00000 -0.00001 0.00001 -0.00000 2.25165 A8 1.95762 -0.00000 -0.00000 -0.00000 -0.00000 1.95762 A9 2.01271 -0.00000 0.00000 -0.00001 -0.00001 2.01270 A10 2.15006 0.00000 -0.00000 0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00001 0.00001 2.12039 A12 1.92562 0.00000 -0.00000 0.00001 0.00001 1.92563 A13 2.21848 -0.00000 0.00000 -0.00001 -0.00001 2.21847 A14 2.13909 0.00000 -0.00000 0.00000 0.00000 2.13909 A15 1.93335 0.00000 -0.00000 0.00002 0.00001 1.93336 A16 1.87939 0.00000 -0.00000 0.00001 0.00001 1.87940 A17 1.91888 -0.00000 -0.00001 -0.00000 -0.00001 1.91887 A18 1.92664 -0.00000 0.00001 -0.00001 0.00000 1.92664 A19 1.88806 -0.00000 0.00000 -0.00001 -0.00001 1.88805 A20 1.91777 0.00000 -0.00000 -0.00000 -0.00000 1.91776 A21 1.82900 -0.00000 0.00001 0.00001 0.00002 1.82902 A22 1.94808 0.00000 -0.00001 0.00002 0.00001 1.94809 A23 1.95990 -0.00000 0.00002 -0.00002 0.00001 1.95990 A24 1.90290 -0.00000 0.00000 0.00001 0.00001 1.90291 A25 1.95973 0.00001 0.00001 0.00002 0.00002 1.95975 A26 1.86515 -0.00000 -0.00003 -0.00004 -0.00007 1.86508 A27 2.08484 -0.00000 0.00000 -0.00001 -0.00001 2.08484 A28 2.11679 0.00000 -0.00001 0.00000 -0.00000 2.11679 A29 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A30 2.08078 -0.00000 -0.00000 -0.00000 -0.00001 2.08077 A31 2.13027 0.00000 0.00002 -0.00000 0.00002 2.13028 A32 2.06951 0.00000 -0.00002 0.00000 -0.00001 2.06950 A33 2.07047 0.00000 -0.00000 0.00000 -0.00000 2.07047 A34 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A35 2.11963 0.00000 0.00000 -0.00000 0.00000 2.11963 A36 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 A37 2.07608 0.00000 -0.00000 0.00000 0.00000 2.07608 A38 2.15330 -0.00000 -0.00000 -0.00001 -0.00001 2.15330 A39 2.13176 -0.00000 -0.00000 0.00000 0.00000 2.13176 A40 2.06807 0.00000 0.00000 0.00000 0.00001 2.06808 A41 2.11246 -0.00000 0.00000 0.00000 0.00000 2.11246 A42 2.10105 0.00000 -0.00000 -0.00001 -0.00001 2.10104 A43 2.22464 -0.00002 0.00004 -0.00005 -0.00001 2.22462 A44 2.04837 0.00001 -0.00003 0.00002 -0.00000 2.04837 A45 2.01016 0.00001 -0.00001 0.00003 0.00002 2.01018 A46 1.96596 0.00000 0.00000 0.00001 0.00001 1.96596 A47 2.19466 -0.00001 0.00001 -0.00003 -0.00002 2.19464 A48 2.12129 0.00001 -0.00001 0.00002 0.00001 2.12130 A49 1.94709 -0.00000 -0.00000 -0.00000 -0.00001 1.94709 A50 2.10346 0.00000 0.00000 0.00000 0.00000 2.10347 A51 2.23243 -0.00000 0.00000 -0.00000 -0.00000 2.23243 A52 2.00317 0.00000 0.00000 -0.00000 0.00000 2.00317 A53 2.09234 0.00000 -0.00000 0.00000 0.00000 2.09234 A54 2.18754 -0.00000 0.00000 -0.00000 -0.00000 2.18754 A55 2.12277 -0.00000 -0.00001 -0.00000 -0.00001 2.12277 A56 2.07997 0.00000 0.00000 0.00000 0.00001 2.07997 A57 2.08044 -0.00000 0.00000 -0.00000 0.00000 2.08045 A58 2.10557 0.00000 -0.00000 0.00000 0.00000 2.10557 A59 2.10443 -0.00000 -0.00000 -0.00000 -0.00001 2.10443 A60 2.07309 -0.00000 0.00001 0.00000 0.00001 2.07309 A61 2.08893 -0.00000 -0.00000 -0.00000 -0.00000 2.08893 A62 2.10332 0.00000 -0.00000 0.00000 0.00000 2.10333 A63 2.09092 0.00000 0.00000 -0.00000 0.00000 2.09092 A64 2.09686 -0.00000 0.00000 -0.00000 0.00000 2.09686 A65 2.09171 0.00000 -0.00000 0.00000 -0.00000 2.09171 A66 2.09462 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08925 0.00000 -0.00000 0.00000 -0.00000 2.08925 A68 2.09064 -0.00000 0.00000 -0.00000 0.00000 2.09064 A69 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A70 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10528 A71 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A72 2.10210 0.00000 -0.00000 0.00000 -0.00000 2.10210 A73 3.14044 0.00000 0.00000 0.00000 0.00001 3.14044 A74 3.14109 0.00000 -0.00006 0.00014 0.00008 3.14117 D1 -0.00576 -0.00000 0.00005 -0.00011 -0.00006 -0.00582 D2 3.08186 -0.00000 0.00005 -0.00007 -0.00002 3.08184 D3 -0.00199 0.00000 -0.00004 0.00011 0.00006 -0.00193 D4 3.11994 0.00000 -0.00002 0.00002 -0.00000 3.11994 D5 -2.88472 -0.00000 0.00021 -0.00020 0.00001 -2.88471 D6 -0.82760 -0.00000 0.00021 -0.00017 0.00004 -0.82755 D7 1.26651 -0.00001 0.00018 -0.00021 -0.00003 1.26647 D8 0.00433 -0.00000 0.00004 -0.00011 -0.00007 0.00426 D9 3.13751 0.00000 -0.00000 0.00001 0.00000 3.13751 D10 -0.01260 0.00000 -0.00003 0.00005 0.00003 -0.01257 D11 3.12805 0.00000 -0.00001 0.00005 0.00004 3.12809 D12 -0.01314 -0.00000 0.00002 -0.00008 -0.00005 -0.01320 D13 -3.01668 -0.00000 0.00006 -0.00002 0.00004 -3.01665 D14 0.00545 0.00000 -0.00004 0.00012 0.00008 0.00553 D15 -3.12788 -0.00000 0.00001 0.00000 0.00001 -3.12788 D16 0.01710 -0.00000 0.00000 0.00001 0.00002 0.01711 D17 -3.12361 0.00000 -0.00002 0.00002 0.00000 -3.12360 D18 3.00570 -0.00000 -0.00003 -0.00005 -0.00008 3.00562 D19 -0.13501 -0.00000 -0.00005 -0.00005 -0.00010 -0.13510 D20 1.73501 -0.00000 -0.00002 -0.00011 -0.00012 1.73489 D21 -0.37329 -0.00000 -0.00003 -0.00011 -0.00014 -0.37343 D22 -2.46232 -0.00000 -0.00002 -0.00011 -0.00013 -2.46246 D23 -1.23915 -0.00000 0.00002 -0.00003 -0.00001 -1.23916 D24 2.93573 0.00000 0.00001 -0.00004 -0.00003 2.93570 D25 0.84670 -0.00000 0.00002 -0.00004 -0.00002 0.84667 D26 0.01218 0.00000 -0.00004 0.00008 0.00004 0.01223 D27 -3.07801 0.00000 -0.00004 0.00005 0.00000 -3.07801 D28 -0.01406 0.00000 0.00000 0.00000 0.00001 -0.01405 D29 -3.13893 -0.00000 0.00002 -0.00001 0.00001 -3.13892 D30 1.20741 0.00000 0.00000 0.00007 0.00007 1.20748 D31 -0.88022 -0.00000 0.00000 0.00004 0.00004 -0.88018 D32 -2.94371 -0.00000 0.00004 0.00006 0.00011 -2.94360 D33 -2.99572 0.00000 0.00001 0.00008 0.00009 -2.99563 D34 1.19983 -0.00000 0.00001 0.00005 0.00006 1.19989 D35 -0.86366 0.00000 0.00005 0.00008 0.00013 -0.86353 D36 -0.89685 0.00000 0.00001 0.00007 0.00008 -0.89677 D37 -2.98449 -0.00000 0.00001 0.00004 0.00005 -2.98444 D38 1.23522 -0.00000 0.00005 0.00006 0.00011 1.23533 D39 -0.08966 -0.00000 0.00004 0.00001 0.00005 -0.08961 D40 -3.11732 -0.00000 0.00002 0.00002 0.00004 -3.11728 D41 1.92253 -0.00000 0.00005 0.00004 0.00009 1.92262 D42 -1.10512 0.00000 0.00003 0.00005 0.00007 -1.10505 D43 -2.23867 0.00000 0.00003 0.00005 0.00008 -2.23859 D44 1.01687 0.00000 0.00001 0.00005 0.00007 1.01693 D45 0.12741 -0.00000 -0.00014 -0.00012 -0.00026 0.12715 D46 -3.00752 -0.00000 -0.00011 -0.00005 -0.00017 -3.00769 D47 -1.92847 -0.00000 -0.00017 -0.00013 -0.00030 -1.92877 D48 1.21979 -0.00000 -0.00015 -0.00006 -0.00021 1.21958 D49 2.26905 -0.00000 -0.00015 -0.00013 -0.00029 2.26876 D50 -0.86587 -0.00000 -0.00013 -0.00006 -0.00019 -0.86607 D51 -3.05768 0.00000 -0.00003 0.00004 0.00001 -3.05767 D52 0.00481 0.00000 -0.00004 0.00001 -0.00002 0.00479 D53 -0.02736 0.00000 -0.00001 0.00003 0.00002 -0.02733 D54 3.03514 -0.00000 -0.00002 0.00001 -0.00001 3.03513 D55 0.02788 0.00000 0.00004 0.00002 0.00006 0.02794 D56 3.10927 -0.00000 0.00005 -0.00004 0.00001 3.10928 D57 -3.00033 0.00000 0.00002 0.00003 0.00005 -3.00028 D58 0.08106 -0.00000 0.00003 -0.00003 -0.00000 0.08106 D59 3.13992 0.00000 -0.00002 0.00004 0.00002 3.13994 D60 -0.06162 -0.00000 -0.00002 -0.00001 -0.00003 -0.06166 D61 0.07465 0.00000 -0.00001 0.00006 0.00005 0.07471 D62 -3.12689 0.00000 -0.00001 0.00001 0.00000 -3.12689 D63 -3.10663 -0.00000 0.00002 -0.00006 -0.00004 -3.10666 D64 0.09885 -0.00000 0.00004 -0.00002 0.00002 0.09886 D65 0.09563 -0.00000 0.00002 -0.00001 0.00002 0.09564 D66 -2.98209 0.00000 0.00004 0.00003 0.00007 -2.98202 D67 -0.04123 0.00000 -0.00000 0.00001 0.00001 -0.04123 D68 3.03342 -0.00000 -0.00002 -0.00003 -0.00005 3.03337 D69 3.03331 -0.00000 -0.00001 -0.00005 -0.00006 3.03325 D70 -0.04652 0.00000 -0.00002 0.00001 -0.00001 -0.04654 D71 0.07510 0.00000 0.00004 0.00004 0.00008 0.07518 D72 -3.12495 0.00000 0.00004 0.00008 0.00013 -3.12482 D73 -3.07303 -0.00000 0.00002 -0.00003 -0.00001 -3.07304 D74 0.01011 0.00000 0.00002 0.00001 0.00003 0.01014 D75 0.00955 -0.00000 0.00004 -0.00009 -0.00005 0.00949 D76 3.13337 -0.00000 0.00002 -0.00008 -0.00006 3.13331 D77 -3.11059 0.00000 0.00001 0.00000 0.00001 -3.11057 D78 0.01324 0.00000 -0.00001 0.00002 0.00001 0.01325 D79 -2.97109 0.00000 0.00014 0.00010 0.00024 -2.97086 D80 0.16857 0.00000 0.00014 0.00009 0.00023 0.16880 D81 0.18911 0.00000 0.00016 0.00009 0.00024 0.18935 D82 -2.95441 0.00000 0.00016 0.00008 0.00024 -2.95417 D83 -3.13662 0.00000 0.00001 0.00000 0.00001 -3.13662 D84 0.01983 0.00000 0.00001 0.00001 0.00002 0.01986 D85 0.00690 0.00000 0.00000 0.00001 0.00001 0.00691 D86 -3.11983 0.00000 0.00001 0.00002 0.00003 -3.11981 D87 3.13700 -0.00000 -0.00000 -0.00000 -0.00001 3.13699 D88 -0.00297 0.00000 -0.00001 0.00000 -0.00000 -0.00297 D89 -0.00648 -0.00000 -0.00000 -0.00001 -0.00001 -0.00648 D90 3.13674 -0.00000 -0.00000 -0.00001 -0.00001 3.13674 D91 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D92 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D93 3.12456 -0.00000 -0.00001 -0.00001 -0.00002 3.12455 D94 -0.01185 -0.00000 -0.00001 -0.00001 -0.00002 -0.01186 D95 -0.00254 -0.00000 0.00000 -0.00001 -0.00001 -0.00255 D96 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D97 3.13391 -0.00000 -0.00000 -0.00001 -0.00001 3.13389 D98 -0.00522 -0.00000 -0.00000 -0.00001 -0.00001 -0.00523 D99 0.00296 0.00000 -0.00000 0.00001 0.00001 0.00297 D100 -3.14026 0.00000 -0.00000 0.00000 0.00000 -3.14026 D101 -3.14111 0.00000 -0.00000 0.00001 0.00001 -3.14110 D102 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D103 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13836 0.00000 0.00000 0.00001 0.00001 -3.13835 D106 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001154 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-5.434584D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189039 5.321976 7.766780 2 9 0 -0.087175 7.407478 1.300361 3 9 0 3.018771 10.138437 4.854960 4 8 0 2.704804 5.902298 5.079900 5 1 0 1.752420 5.741373 5.042417 6 7 0 4.798738 6.208108 1.523042 7 7 0 4.794987 8.214216 2.572395 8 7 0 4.682139 7.207392 3.466837 9 7 0 1.888938 7.703712 8.785154 10 7 0 -0.106311 9.176290 15.969366 11 6 0 4.865345 7.562622 1.426652 12 6 0 4.673646 6.023401 2.822550 13 6 0 4.422664 7.485020 4.853325 14 6 0 2.922020 7.294779 5.179660 15 6 0 2.067135 8.088744 4.133811 16 6 0 1.311082 7.387983 3.190500 17 6 0 0.635294 8.093907 2.203239 18 6 0 0.635692 9.494267 2.176145 19 6 0 1.423586 10.148235 3.093887 20 6 0 2.148354 9.478516 4.036846 21 6 0 2.568169 7.821841 6.509276 22 6 0 2.207273 7.097652 7.634322 23 6 0 1.755069 5.482020 9.397800 24 6 0 1.646011 6.824106 9.770774 25 6 0 1.277039 7.307248 11.108936 26 6 0 1.212704 6.442826 12.210680 27 6 0 0.856560 6.919539 13.463067 28 6 0 0.560750 8.279604 13.629899 29 6 0 0.627791 9.154070 12.535889 30 6 0 0.984385 8.667069 11.288157 31 6 0 0.192959 8.774906 14.920036 32 1 0 4.976179 8.084303 0.486155 33 1 0 4.575001 5.080952 3.340036 34 1 0 1.291332 6.305174 3.158911 35 1 0 -0.025349 10.008361 1.479497 36 1 0 2.580963 8.898562 6.638224 37 1 0 1.580622 4.606109 10.008431 38 1 0 1.454275 5.390324 12.101476 39 1 0 0.809901 6.249087 14.314924 40 1 0 0.398810 10.206053 12.671850 41 1 0 1.039939 9.332917 10.433619 42 1 0 4.725465 8.511922 5.047007 43 1 0 4.997982 6.802597 5.484205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165545 0.000000 3 F 5.689063 5.453458 0.000000 4 O 2.796804 4.934129 4.253709 0.000000 5 H 2.790821 4.490323 4.579624 0.966611 0.000000 6 N 6.824955 5.035893 5.451371 4.138758 4.678022 7 N 6.491352 5.109246 3.473856 4.000176 4.633916 8 N 5.315999 5.242137 3.644819 2.866199 3.635233 9 N 2.607645 7.746928 4.759288 4.199957 4.228178 10 N 9.349160 14.775275 11.585416 11.713320 11.603954 11 C 7.237426 4.956559 4.668829 4.557503 5.106957 12 C 5.577695 5.186342 4.878814 2.997771 3.679798 13 C 4.260992 5.741794 3.001923 2.346782 3.194724 14 C 3.335026 4.910897 2.863770 1.412848 1.949326 15 C 4.568186 3.624032 2.372111 2.466222 2.536683 16 C 5.097208 2.351197 3.640278 2.778408 2.517082 17 C 6.407083 1.344743 4.110071 4.166677 3.852703 18 C 7.146754 2.375757 3.642811 5.061152 4.852506 19 C 6.761259 3.607059 2.376151 4.859398 4.829631 20 C 5.584880 4.095746 1.364709 3.766555 3.890267 21 C 2.823895 5.861343 2.882085 2.397172 2.673102 22 C 1.780703 6.743852 4.198779 2.863823 2.960466 23 C 1.695338 8.524656 6.626956 4.441046 4.363099 24 C 2.562668 8.665573 6.085596 4.896435 4.851907 25 C 3.992875 9.903497 7.082476 6.353083 6.283359 26 C 4.685913 11.029746 8.427694 7.305242 7.222695 27 C 6.064273 12.209019 9.441184 8.644552 8.549737 28 C 6.765727 12.377315 9.300359 9.129679 9.033690 29 C 6.314019 11.392929 8.104469 8.395223 8.310440 30 C 5.004091 10.123777 6.905770 7.010439 6.939657 31 C 8.190002 13.691014 10.542778 10.554123 10.449957 32 H 8.270798 5.172870 5.209355 5.569810 6.053220 33 H 5.034577 5.595434 5.504089 2.683165 3.361729 34 H 4.796355 2.563115 4.533711 2.418763 2.019423 35 H 8.148353 2.607778 4.547235 6.105440 5.836271 36 H 3.770837 6.151022 2.215625 3.379543 3.633308 37 H 2.430564 9.298371 7.696310 5.218651 5.097022 38 H 4.397061 11.095452 8.803648 7.150418 7.074069 39 H 6.755719 13.096772 10.464084 9.433800 9.334104 40 H 7.149744 11.720877 8.244546 9.026496 8.942812 41 H 4.951779 9.401814 5.973781 6.572916 6.517045 42 H 4.899630 6.198278 2.365425 3.300650 4.063860 43 H 3.910568 6.612809 3.929510 2.496531 3.443115 6 7 8 9 10 6 N 0.000000 7 N 2.263984 0.000000 8 N 2.188721 1.351464 0.000000 9 N 7.965051 6.877798 6.027670 0.000000 10 N 15.542390 14.297802 13.532149 7.600159 0.000000 11 C 1.359571 1.319945 2.078968 7.938921 15.453538 12 C 1.318516 2.208387 1.347966 6.791958 14.339717 13 C 3.586463 2.423426 1.437621 4.682614 12.121815 14 C 4.251327 3.339342 2.457523 3.772806 11.363477 15 C 4.220729 3.145622 2.838992 4.670652 12.082508 16 C 4.041814 3.633498 3.387181 5.633272 12.981004 17 C 4.620949 4.177773 4.331228 6.711593 13.828513 18 C 5.343813 4.369814 4.823838 6.961013 13.816824 19 C 5.420683 3.921572 4.405203 6.211503 13.002432 20 C 4.902990 3.278374 3.450070 5.075791 12.147423 21 C 5.695797 4.540012 3.755376 2.378009 9.923743 22 C 6.697367 5.793624 4.848189 1.339052 8.896425 23 C 8.473661 7.955636 6.835274 2.308500 7.765169 24 C 8.851227 7.979043 7.007468 1.343193 6.857546 25 C 10.271311 9.277450 8.366980 2.435481 5.388020 26 C 11.275652 10.433940 9.438026 3.712325 4.831082 27 C 12.594090 11.653074 10.707126 4.854236 3.507361 28 C 12.993369 11.840669 11.019225 5.056411 2.592705 29 C 12.139122 10.840666 10.122993 4.214504 3.511149 30 C 10.768158 9.523143 8.773658 2.830423 4.833492 31 C 14.397260 13.189286 12.401032 6.454501 1.162655 32 H 2.150983 2.098120 3.120881 8.862804 16.332605 33 H 2.149885 3.233421 2.132910 6.613857 14.077871 34 H 3.871354 4.032870 3.522270 5.828178 13.202443 35 H 6.141306 5.258234 5.827125 7.896108 14.513966 36 H 6.190489 4.679871 4.163255 2.552621 9.714360 37 H 9.215449 8.868214 7.692759 3.344640 7.698379 38 H 11.124634 10.485138 9.395629 4.066779 5.632898 39 H 13.399430 12.555063 11.558268 5.818815 3.484988 40 H 12.634827 11.193426 10.586366 4.856810 3.491299 41 H 10.163237 8.783548 8.143680 2.468308 5.655344 42 H 4.210850 2.493425 2.049540 4.761599 11.961829 43 H 4.010477 3.242301 2.081680 4.623248 11.900707 11 12 13 14 15 11 C 0.000000 12 C 2.086739 0.000000 13 C 3.456020 2.514630 0.000000 14 C 4.234776 3.200089 1.547456 0.000000 15 C 3.928803 3.574765 2.535882 1.566846 0.000000 16 C 3.971706 3.647507 3.529354 2.561360 1.397325 17 C 4.333438 4.580265 4.662388 3.837552 2.403602 18 C 4.709879 5.363751 5.054258 4.368769 2.803031 19 C 4.616360 5.258400 4.379818 3.839006 2.395225 20 C 4.226797 4.448532 3.132595 2.583271 1.395517 21 C 5.583662 4.610788 2.508939 1.473391 2.442357 22 C 6.768804 5.512727 3.576584 2.564193 3.640807 23 C 8.805789 7.214229 5.637404 4.737148 5.882344 24 C 8.974068 7.621386 5.685765 4.788325 5.792410 25 C 10.328978 9.047065 7.004229 6.153245 7.063098 26 C 11.440760 10.014540 8.094485 7.285796 8.287033 27 C 12.702725 11.339921 9.336195 8.545277 9.479850 28 C 12.960049 11.781560 9.621539 8.829044 9.616721 29 C 11.996029 10.978114 8.729752 7.926824 8.590782 30 C 10.655090 9.605525 7.390945 6.553726 7.258889 31 C 14.330814 13.190773 10.995130 10.223182 10.969321 32 H 1.081189 3.130109 4.442712 5.183813 4.665614 33 H 3.147066 1.079691 2.844783 3.319276 3.995783 34 H 4.165989 3.410658 3.750775 2.778829 2.175643 35 H 5.468394 6.305891 6.126564 5.453597 3.887005 36 H 5.844966 5.215864 2.928452 2.194504 2.681774 37 H 9.652840 7.950623 6.552897 5.687295 6.846649 38 H 11.415172 9.841931 8.107699 7.327534 8.434498 39 H 13.574960 12.126587 10.203011 9.434381 10.422093 40 H 12.385159 11.522913 9.204606 8.424667 8.953459 41 H 9.944503 9.060082 6.782126 5.941407 6.503129 42 H 3.745359 3.338208 1.087994 2.179782 2.842485 43 H 4.130250 2.792266 1.093024 2.155136 3.473845 16 17 18 19 20 16 C 0.000000 17 C 1.389138 0.000000 18 C 2.433414 1.400622 0.000000 19 C 2.764232 2.373798 1.375027 0.000000 20 C 2.405755 2.751110 2.398042 1.364912 0.000000 21 C 3.575301 4.727788 5.030656 4.288014 3.005616 22 C 4.542576 5.741106 6.164846 5.525918 4.314373 23 C 6.508486 7.735474 8.336872 7.850017 6.698244 24 C 6.612877 7.739608 8.113501 7.461912 6.338468 25 C 7.918920 8.963376 9.218955 8.504922 7.449030 26 C 9.070096 10.159151 10.504100 9.843294 8.769402 27 C 10.293283 11.323067 11.578973 10.875013 9.852448 28 C 10.504239 11.428412 11.518225 10.735168 9.797170 29 C 9.535315 10.386898 10.365331 9.527489 8.640087 30 C 8.204562 9.109671 9.156124 8.338634 7.388828 31 C 11.864053 12.742698 12.771853 11.969055 11.079822 32 H 4.607742 4.668164 4.866611 4.866313 4.748457 33 H 3.999740 5.088369 6.029109 5.972383 5.070772 34 H 1.083450 2.131493 3.400884 3.845886 3.402258 35 H 3.402935 2.150671 1.089306 2.173760 3.397905 36 H 3.972561 4.909398 4.903987 3.932370 2.700123 37 H 7.368559 8.601128 9.280716 8.862886 7.728034 38 H 9.133271 10.293454 10.771473 10.187017 9.068259 39 H 11.193796 12.252622 12.566283 11.895025 10.856313 40 H 9.933265 10.682177 10.522480 9.632803 8.840447 41 H 7.504602 8.332949 8.268937 7.394836 6.493726 42 H 4.045722 4.999125 5.092454 4.170684 2.931933 43 H 4.381436 5.609390 6.100649 5.448231 4.168425 21 22 23 24 25 21 C 0.000000 22 C 1.385794 0.000000 23 C 3.805189 2.434052 0.000000 24 C 3.533160 2.225819 1.397211 0.000000 25 C 4.805070 3.603083 2.547146 1.469776 0.000000 26 C 6.020380 4.728744 3.021523 2.507243 1.401857 27 C 7.217961 5.985852 4.404563 3.776952 2.422613 28 C 7.412324 6.328902 5.211865 4.264869 2.795318 29 C 6.469927 5.545176 4.960071 3.756509 2.422493 30 C 5.104947 4.160412 3.783112 2.477238 1.402455 31 C 8.791521 7.742885 6.616523 5.694899 4.225368 32 H 6.491948 7.728947 9.826742 9.943957 11.275235 33 H 4.645851 5.302274 6.693981 7.278184 8.728616 34 H 3.893012 4.636408 6.310022 6.641674 8.012943 35 H 6.066786 7.165103 9.292856 9.037600 10.085550 36 H 1.084490 2.091681 4.468794 3.871740 4.921358 37 H 4.853892 3.498125 1.081907 2.231652 2.932477 38 H 6.198850 4.841223 2.721902 2.743112 2.165905 39 H 8.154336 6.877728 5.065554 4.656073 3.408266 40 H 6.954704 6.189458 5.905533 4.627020 3.408381 41 H 4.474294 3.767644 4.051387 2.664736 2.148396 42 H 2.695991 3.877582 6.077249 5.886063 7.077419 43 H 2.827299 3.535267 5.251346 5.441585 6.762964 26 27 28 29 30 26 C 0.000000 27 C 1.386567 0.000000 28 C 2.411013 1.401825 0.000000 29 C 2.792621 2.430046 1.402157 0.000000 30 C 2.418767 2.792926 2.411090 1.386061 0.000000 31 C 3.717403 2.450614 1.430051 2.452958 3.718673 32 H 12.422668 13.664853 13.866946 12.854920 11.530711 33 H 9.583739 10.939971 11.498994 10.804372 9.430025 34 H 9.053157 10.331608 10.680530 9.822638 8.470974 35 H 11.375593 12.406633 12.286757 11.108564 9.951303 36 H 6.241397 7.312221 7.303964 6.217927 4.921841 37 H 2.891157 4.220277 5.258302 5.289601 4.299371 38 H 1.085376 2.133001 3.388569 3.877831 3.408715 39 H 2.151192 1.085054 2.157390 3.411313 3.877937 40 H 3.877754 3.411265 2.157611 1.085166 2.150809 41 H 3.397120 3.877574 3.399309 2.149742 1.084747 42 H 8.242503 9.398626 9.542791 8.560761 7.278165 43 H 7.726786 8.990400 9.392705 8.622890 7.298703 31 32 33 34 35 31 C 0.000000 32 H 15.221467 0.000000 33 H 12.920680 4.162415 0.000000 34 H 12.067728 4.887436 3.509132 0.000000 35 H 13.498784 5.450140 6.993153 4.274070 0.000000 36 H 8.620108 6.651920 5.424793 4.527078 5.885319 37 H 6.590018 10.691183 7.325249 7.063034 10.222827 38 H 4.581549 12.432901 9.305777 8.990716 11.676558 39 H 2.669557 14.558872 11.661418 11.166537 13.400670 40 H 2.672994 13.188833 11.436345 10.320343 11.202132 41 H 4.599640 10.770565 8.994153 7.883642 9.042531 42 H 10.866897 4.587711 3.835094 4.497546 6.126720 43 H 10.770940 5.159821 2.782164 4.403825 7.179726 36 37 38 39 40 36 H 0.000000 37 H 5.548345 0.000000 38 H 6.589711 2.238704 0.000000 39 H 8.311925 4.673250 2.460089 0.000000 40 H 6.547974 6.312674 4.962920 4.304214 0.000000 41 H 4.119277 4.776593 4.300868 4.962605 2.486582 42 H 2.698212 7.054158 8.379176 10.312436 8.929068 43 H 3.401001 6.080422 7.638105 9.789177 9.186846 41 42 43 41 H 0.000000 42 H 6.578200 0.000000 43 H 6.823878 1.785273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406538 0.0578771 0.0550387 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4705087086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4255759407 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000146 0.000058 -0.000011 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3287 233. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680791 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 0.000004627 -0.000003876 -0.000004253 2 9 0.000000675 0.000001677 0.000002684 3 9 0.000003926 0.000004125 0.000005340 4 8 -0.000000136 0.000001039 -0.000005382 5 1 0.000001493 0.000000432 0.000002812 6 7 -0.000000375 0.000000186 0.000007861 7 7 -0.000001273 0.000002741 -0.000000235 8 7 -0.000001094 0.000002465 0.000002353 9 7 0.000000180 -0.000002843 -0.000000204 10 7 -0.000001982 -0.000000938 0.000000246 11 6 -0.000001257 -0.000001691 -0.000000249 12 6 0.000000662 -0.000002475 -0.000007847 13 6 0.000000210 0.000002858 -0.000003081 14 6 0.000009427 -0.000011427 -0.000001870 15 6 -0.000002294 0.000008911 0.000003132 16 6 -0.000003622 -0.000003483 -0.000000299 17 6 -0.000000945 -0.000006931 -0.000002353 18 6 -0.000001107 0.000002985 0.000000039 19 6 0.000001106 0.000001255 0.000002255 20 6 -0.000008603 -0.000005150 -0.000009510 21 6 -0.000001123 0.000011594 0.000000603 22 6 -0.000005459 0.000001635 0.000002097 23 6 -0.000002796 -0.000000945 0.000007228 24 6 0.000003787 0.000000180 -0.000006408 25 6 -0.000000120 -0.000002604 0.000001110 26 6 0.000000526 0.000000138 0.000004338 27 6 0.000001912 -0.000004431 -0.000002631 28 6 -0.000003157 0.000002534 0.000004434 29 6 0.000001207 -0.000002269 -0.000003631 30 6 -0.000001654 0.000004757 0.000002386 31 6 0.000006300 -0.000000868 -0.000002120 32 1 -0.000000971 0.000000858 0.000001210 33 1 0.000000405 0.000000311 -0.000002270 34 1 0.000001468 0.000000367 0.000001089 35 1 -0.000000786 0.000000062 0.000000514 36 1 0.000000321 -0.000001030 0.000000883 37 1 0.000000711 0.000001866 -0.000000442 38 1 0.000001589 0.000000786 -0.000000127 39 1 0.000001112 -0.000000043 -0.000000040 40 1 -0.000000044 -0.000000502 0.000000140 41 1 0.000000209 -0.000001055 0.000000729 42 1 -0.000001487 -0.000001039 0.000000469 43 1 -0.000001569 -0.000000160 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011594 RMS 0.000003377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008217 RMS 0.000001732 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -6.78D-09 DEPred=-5.43D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.25D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00207 0.00553 0.00736 0.00972 0.01210 Eigenvalues --- 0.01337 0.01541 0.01572 0.01675 0.01792 Eigenvalues --- 0.01825 0.01853 0.02026 0.02060 0.02062 Eigenvalues --- 0.02110 0.02124 0.02134 0.02158 0.02166 Eigenvalues --- 0.02167 0.02196 0.02198 0.02200 0.02211 Eigenvalues --- 0.02222 0.02299 0.02322 0.02387 0.02420 Eigenvalues --- 0.02457 0.02500 0.02524 0.03377 0.05184 Eigenvalues --- 0.05379 0.05573 0.06204 0.06523 0.07233 Eigenvalues --- 0.08112 0.08209 0.09273 0.12674 0.14062 Eigenvalues --- 0.15655 0.15929 0.15954 0.15996 0.16000 Eigenvalues --- 0.16003 0.16007 0.16013 0.16065 0.16212 Eigenvalues --- 0.16368 0.17354 0.19406 0.22044 0.22485 Eigenvalues --- 0.22954 0.23199 0.23514 0.23600 0.23849 Eigenvalues --- 0.24012 0.24570 0.24761 0.24920 0.24983 Eigenvalues --- 0.25065 0.25138 0.25898 0.26026 0.26690 Eigenvalues --- 0.27483 0.28235 0.29906 0.34161 0.34364 Eigenvalues --- 0.34574 0.34669 0.34896 0.35141 0.35276 Eigenvalues --- 0.35305 0.35347 0.35424 0.35523 0.35708 Eigenvalues --- 0.35790 0.35917 0.36195 0.36652 0.40213 Eigenvalues --- 0.41098 0.41373 0.41644 0.41798 0.42311 Eigenvalues --- 0.43392 0.43822 0.44586 0.45343 0.45613 Eigenvalues --- 0.46048 0.46521 0.46718 0.47122 0.48378 Eigenvalues --- 0.49528 0.51390 0.51616 0.52265 0.53004 Eigenvalues --- 0.53887 0.54753 0.55145 0.56561 0.57653 Eigenvalues --- 0.60421 0.69065 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.22486496D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83398 -0.83398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030775 RMS(Int)= 0.00000001 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 3.36504 0.00000 -0.00002 0.00001 -0.00001 3.36503 R2 3.20372 0.00001 0.00001 0.00001 0.00002 3.20374 R3 2.54120 -0.00000 0.00001 -0.00000 0.00000 2.54120 R4 2.57893 0.00001 -0.00002 0.00001 -0.00001 2.57892 R5 1.82663 -0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66990 -0.00000 -0.00002 -0.00001 -0.00003 2.66986 R7 2.56922 -0.00000 -0.00001 0.00000 -0.00000 2.56922 R8 2.49163 -0.00001 0.00000 -0.00001 -0.00001 2.49163 R9 2.55390 -0.00000 0.00000 -0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54729 0.00000 0.00000 0.00000 0.00001 2.54729 R12 2.71671 -0.00000 0.00001 -0.00001 -0.00000 2.71671 R13 2.53044 -0.00000 -0.00000 -0.00000 -0.00001 2.53044 R14 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R15 2.19710 0.00000 -0.00000 0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R18 2.92427 -0.00000 0.00000 -0.00002 -0.00002 2.92425 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R21 2.96091 0.00000 0.00004 0.00000 0.00005 2.96096 R22 2.78431 0.00001 -0.00001 0.00001 0.00000 2.78431 R23 2.64056 0.00000 0.00000 0.00000 0.00000 2.64056 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62509 -0.00000 -0.00000 -0.00000 -0.00000 2.62509 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64679 0.00001 -0.00000 0.00001 0.00000 2.64680 R28 2.59842 0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 0.00000 2.05849 R30 2.57931 -0.00000 0.00001 -0.00000 0.00000 2.57931 R31 2.61877 0.00000 0.00000 0.00001 0.00001 2.61878 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64035 -0.00000 -0.00000 -0.00000 -0.00001 2.64034 R34 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77748 R36 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R37 2.65026 0.00000 0.00000 -0.00000 -0.00000 2.65026 R38 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R39 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 0.00000 2.05046 R42 2.64969 0.00000 -0.00000 0.00000 -0.00000 2.64969 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55085 A2 1.89473 -0.00000 0.00001 -0.00000 0.00001 1.89474 A3 1.78656 0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00001 -0.00001 -0.00000 1.78357 A5 1.91618 0.00000 -0.00001 0.00002 0.00000 1.91618 A6 2.10539 -0.00000 0.00001 -0.00001 -0.00000 2.10539 A7 2.25165 0.00000 -0.00000 -0.00001 -0.00001 2.25164 A8 1.95762 0.00000 -0.00000 0.00000 -0.00000 1.95762 A9 2.01270 0.00000 -0.00000 0.00001 0.00000 2.01271 A10 2.15006 0.00000 -0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 0.00001 -0.00001 -0.00000 2.12039 A12 1.92563 -0.00000 0.00001 -0.00001 -0.00000 1.92563 A13 2.21847 -0.00000 -0.00001 -0.00000 -0.00001 2.21845 A14 2.13909 0.00000 0.00000 0.00001 0.00001 2.13910 A15 1.93336 -0.00000 0.00001 -0.00002 -0.00001 1.93335 A16 1.87940 0.00000 0.00001 0.00001 0.00002 1.87941 A17 1.91887 -0.00000 -0.00001 -0.00000 -0.00001 1.91886 A18 1.92664 -0.00000 0.00000 0.00001 0.00001 1.92665 A19 1.88805 -0.00000 -0.00001 -0.00000 -0.00001 1.88803 A20 1.91776 0.00000 -0.00000 0.00001 0.00001 1.91777 A21 1.82902 -0.00000 0.00002 -0.00001 0.00000 1.82903 A22 1.94809 0.00000 0.00001 -0.00002 -0.00001 1.94809 A23 1.95990 0.00000 0.00000 0.00004 0.00004 1.95994 A24 1.90291 0.00000 0.00001 0.00000 0.00001 1.90292 A25 1.95975 0.00000 0.00002 0.00002 0.00004 1.95980 A26 1.86508 -0.00001 -0.00006 -0.00003 -0.00009 1.86499 A27 2.08484 -0.00000 -0.00001 -0.00002 -0.00002 2.08481 A28 2.11679 0.00000 -0.00000 0.00001 0.00001 2.11680 A29 2.07604 0.00000 0.00001 0.00000 0.00001 2.07605 A30 2.08077 -0.00000 -0.00001 -0.00001 -0.00001 2.08076 A31 2.13028 -0.00000 0.00001 -0.00001 0.00001 2.13029 A32 2.06950 0.00000 -0.00001 0.00001 0.00000 2.06950 A33 2.07047 0.00000 -0.00000 0.00000 0.00000 2.07047 A34 2.09154 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A35 2.11963 -0.00000 0.00000 -0.00000 0.00000 2.11963 A36 2.05191 0.00000 0.00000 0.00000 0.00001 2.05191 A37 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15330 -0.00000 -0.00001 -0.00000 -0.00001 2.15329 A39 2.13176 -0.00000 0.00000 -0.00000 -0.00000 2.13176 A40 2.06808 -0.00000 0.00000 0.00000 0.00001 2.06808 A41 2.11246 -0.00000 0.00000 0.00000 0.00000 2.11246 A42 2.10104 0.00000 -0.00001 0.00000 -0.00001 2.10104 A43 2.22462 -0.00000 -0.00001 0.00001 -0.00000 2.22462 A44 2.04837 0.00000 -0.00000 -0.00000 -0.00000 2.04836 A45 2.01018 0.00000 0.00001 -0.00001 0.00001 2.01018 A46 1.96596 -0.00000 0.00001 -0.00001 0.00000 1.96596 A47 2.19464 0.00000 -0.00001 0.00001 -0.00000 2.19464 A48 2.12130 -0.00000 0.00001 -0.00001 0.00000 2.12130 A49 1.94709 -0.00000 -0.00001 -0.00001 -0.00001 1.94708 A50 2.10347 0.00000 0.00000 0.00001 0.00001 2.10348 A51 2.23243 -0.00000 -0.00000 0.00000 0.00000 2.23243 A52 2.00317 0.00000 0.00000 0.00001 0.00001 2.00318 A53 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A54 2.18754 -0.00000 -0.00000 -0.00001 -0.00001 2.18753 A55 2.12277 0.00000 -0.00001 0.00000 -0.00000 2.12276 A56 2.07997 0.00000 0.00000 -0.00000 0.00000 2.07997 A57 2.08045 -0.00000 0.00000 -0.00000 0.00000 2.08045 A58 2.10557 0.00000 0.00000 0.00000 0.00000 2.10558 A59 2.10443 -0.00000 -0.00001 -0.00000 -0.00001 2.10442 A60 2.07309 0.00000 0.00001 0.00000 0.00001 2.07310 A61 2.08893 -0.00000 -0.00000 0.00000 -0.00000 2.08893 A62 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A63 2.09092 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09686 -0.00000 0.00000 -0.00000 -0.00000 2.09686 A65 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A66 2.09461 0.00000 -0.00000 0.00000 -0.00000 2.09461 A67 2.08925 0.00000 -0.00000 0.00000 0.00000 2.08926 A68 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10329 -0.00000 -0.00000 -0.00000 -0.00000 2.10329 A70 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10528 A71 2.07580 -0.00000 0.00000 -0.00000 0.00000 2.07580 A72 2.10210 0.00000 -0.00000 0.00000 0.00000 2.10210 A73 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14045 A74 3.14117 -0.00000 0.00007 -0.00011 -0.00004 3.14113 D1 -0.00582 0.00000 -0.00005 0.00007 0.00001 -0.00580 D2 3.08184 -0.00000 -0.00002 -0.00000 -0.00002 3.08182 D3 -0.00193 -0.00000 0.00005 -0.00006 -0.00001 -0.00194 D4 3.11994 -0.00000 -0.00000 -0.00003 -0.00003 3.11992 D5 -2.88471 -0.00000 0.00001 -0.00008 -0.00007 -2.88478 D6 -0.82755 0.00000 0.00004 -0.00010 -0.00006 -0.82761 D7 1.26647 -0.00000 -0.00003 -0.00012 -0.00015 1.26632 D8 0.00426 0.00000 -0.00006 0.00005 -0.00001 0.00425 D9 3.13751 0.00000 0.00000 -0.00000 0.00000 3.13751 D10 -0.01257 -0.00000 0.00002 -0.00003 -0.00001 -0.01259 D11 3.12809 -0.00000 0.00004 -0.00002 0.00002 3.12811 D12 -0.01320 0.00000 -0.00005 0.00002 -0.00003 -0.01322 D13 -3.01665 -0.00000 0.00003 0.00003 0.00006 -3.01659 D14 0.00553 -0.00000 0.00006 -0.00004 0.00002 0.00555 D15 -3.12788 0.00000 0.00000 0.00001 0.00001 -3.12786 D16 0.01711 0.00000 0.00001 0.00001 0.00002 0.01714 D17 -3.12360 -0.00000 0.00000 -0.00001 -0.00000 -3.12361 D18 3.00562 0.00000 -0.00007 0.00000 -0.00007 3.00555 D19 -0.13510 -0.00000 -0.00008 -0.00001 -0.00010 -0.13520 D20 1.73489 -0.00000 -0.00010 -0.00004 -0.00014 1.73475 D21 -0.37343 -0.00000 -0.00012 -0.00004 -0.00016 -0.37359 D22 -2.46246 -0.00000 -0.00011 -0.00006 -0.00017 -2.46263 D23 -1.23916 -0.00000 -0.00001 -0.00003 -0.00004 -1.23921 D24 2.93570 0.00000 -0.00002 -0.00004 -0.00006 2.93564 D25 0.84667 -0.00000 -0.00002 -0.00005 -0.00007 0.84660 D26 0.01223 -0.00000 0.00004 -0.00005 -0.00002 0.01221 D27 -3.07801 0.00000 0.00000 0.00001 0.00002 -3.07799 D28 -0.01405 -0.00000 0.00000 0.00000 0.00001 -0.01404 D29 -3.13892 0.00000 0.00001 0.00002 0.00003 -3.13889 D30 1.20748 -0.00000 0.00006 -0.00007 -0.00001 1.20747 D31 -0.88018 -0.00000 0.00003 -0.00005 -0.00001 -0.88020 D32 -2.94360 0.00000 0.00009 -0.00002 0.00006 -2.94354 D33 -2.99563 -0.00000 0.00008 -0.00007 0.00001 -2.99563 D34 1.19989 -0.00000 0.00005 -0.00004 0.00001 1.19989 D35 -0.86353 0.00000 0.00010 -0.00002 0.00008 -0.86345 D36 -0.89677 -0.00000 0.00007 -0.00006 0.00001 -0.89676 D37 -2.98444 -0.00000 0.00004 -0.00003 0.00001 -2.98443 D38 1.23533 0.00000 0.00010 -0.00001 0.00009 1.23542 D39 -0.08961 0.00000 0.00004 0.00005 0.00009 -0.08953 D40 -3.11728 0.00000 0.00003 0.00006 0.00009 -3.11719 D41 1.92262 -0.00000 0.00007 0.00002 0.00009 1.92271 D42 -1.10505 -0.00000 0.00006 0.00004 0.00010 -1.10495 D43 -2.23859 0.00000 0.00007 0.00003 0.00010 -2.23849 D44 1.01693 0.00000 0.00006 0.00005 0.00010 1.01704 D45 0.12715 0.00000 -0.00022 0.00004 -0.00017 0.12697 D46 -3.00769 0.00000 -0.00014 0.00006 -0.00008 -3.00776 D47 -1.92877 -0.00000 -0.00025 0.00002 -0.00023 -1.92901 D48 1.21958 0.00000 -0.00018 0.00004 -0.00014 1.21944 D49 2.26876 -0.00000 -0.00024 0.00002 -0.00022 2.26855 D50 -0.86607 -0.00000 -0.00016 0.00004 -0.00012 -0.86619 D51 -3.05767 0.00000 0.00001 0.00001 0.00002 -3.05765 D52 0.00479 -0.00000 -0.00002 0.00000 -0.00002 0.00477 D53 -0.02733 0.00000 0.00002 -0.00000 0.00002 -0.02732 D54 3.03513 -0.00000 -0.00001 -0.00001 -0.00002 3.03511 D55 0.02794 -0.00000 0.00005 -0.00007 -0.00002 0.02793 D56 3.10928 -0.00000 0.00001 -0.00001 0.00000 3.10928 D57 -3.00028 -0.00000 0.00004 -0.00005 -0.00001 -3.00030 D58 0.08106 -0.00000 -0.00000 0.00001 0.00001 0.08106 D59 3.13994 0.00000 0.00002 -0.00002 -0.00001 3.13993 D60 -0.06166 -0.00000 -0.00003 -0.00000 -0.00003 -0.06169 D61 0.07471 0.00000 0.00004 -0.00001 0.00003 0.07474 D62 -3.12689 0.00000 0.00000 0.00000 0.00001 -3.12688 D63 -3.10666 -0.00000 -0.00003 0.00003 -0.00000 -3.10666 D64 0.09886 -0.00000 0.00001 0.00001 0.00002 0.09888 D65 0.09564 0.00000 0.00001 0.00001 0.00002 0.09567 D66 -2.98202 0.00000 0.00006 -0.00001 0.00005 -2.98197 D67 -0.04123 0.00000 0.00000 -0.00000 0.00000 -0.04123 D68 3.03337 0.00000 -0.00004 0.00002 -0.00002 3.03335 D69 3.03325 0.00000 -0.00005 0.00006 0.00001 3.03326 D70 -0.04654 -0.00000 -0.00001 -0.00000 -0.00001 -0.04655 D71 0.07518 0.00000 0.00007 0.00012 0.00019 0.07537 D72 -3.12482 0.00000 0.00011 0.00004 0.00015 -3.12467 D73 -3.07304 0.00000 -0.00001 0.00010 0.00009 -3.07295 D74 0.01014 0.00000 0.00003 0.00003 0.00006 0.01020 D75 0.00949 0.00000 -0.00004 0.00005 0.00000 0.00949 D76 3.13331 0.00000 -0.00005 0.00003 -0.00002 3.13329 D77 -3.11057 0.00000 0.00001 0.00001 0.00002 -3.11055 D78 0.01325 -0.00000 0.00001 -0.00001 -0.00000 0.01324 D79 -2.97086 0.00000 0.00020 0.00006 0.00026 -2.97060 D80 0.16880 0.00000 0.00020 0.00006 0.00026 0.16906 D81 0.18935 0.00000 0.00020 0.00008 0.00028 0.18963 D82 -2.95417 0.00000 0.00020 0.00008 0.00028 -2.95389 D83 -3.13662 0.00000 0.00001 0.00001 0.00001 -3.13660 D84 0.01986 0.00000 0.00002 0.00001 0.00003 0.01989 D85 0.00691 0.00000 0.00001 0.00001 0.00001 0.00692 D86 -3.11981 0.00000 0.00002 0.00001 0.00003 -3.11977 D87 3.13699 -0.00000 -0.00001 -0.00001 -0.00001 3.13698 D88 -0.00297 -0.00000 -0.00000 -0.00001 -0.00001 -0.00298 D89 -0.00648 -0.00000 -0.00001 -0.00001 -0.00001 -0.00650 D90 3.13674 -0.00000 -0.00001 -0.00000 -0.00001 3.13673 D91 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D92 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12455 -0.00000 -0.00001 -0.00001 -0.00002 3.12452 D94 -0.01186 -0.00000 -0.00001 -0.00000 -0.00002 -0.01188 D95 -0.00255 -0.00000 -0.00001 0.00000 -0.00001 -0.00256 D96 3.14151 0.00000 -0.00001 0.00000 -0.00000 3.14151 D97 3.13389 -0.00000 -0.00001 -0.00000 -0.00001 3.13388 D98 -0.00523 0.00000 -0.00001 -0.00000 -0.00001 -0.00524 D99 0.00297 -0.00000 0.00001 -0.00000 0.00001 0.00297 D100 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D101 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D103 0.00159 0.00000 0.00000 0.00000 0.00001 0.00160 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13835 0.00000 0.00001 0.00000 0.00001 -3.13834 D106 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001104 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-3.049518D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189169 5.321949 7.766793 2 9 0 -0.087556 7.407648 1.300924 3 9 0 3.019251 10.138380 4.854946 4 8 0 2.705042 5.902254 5.079884 5 1 0 1.752644 5.741360 5.042581 6 7 0 4.798451 6.208078 1.522802 7 7 0 4.794813 8.214165 2.572195 8 7 0 4.682210 7.207315 3.466639 9 7 0 1.889159 7.703696 8.785150 10 7 0 -0.106823 9.176344 15.969153 11 6 0 4.864979 7.562595 1.426426 12 6 0 4.673627 6.023335 2.822328 13 6 0 4.422930 7.484899 4.853170 14 6 0 2.922329 7.294703 5.179688 15 6 0 2.067313 8.088763 4.133981 16 6 0 1.311027 7.388047 3.190823 17 6 0 0.635137 8.094020 2.203668 18 6 0 0.635640 9.494382 2.176568 19 6 0 1.423751 10.148297 3.094159 20 6 0 2.148641 9.478526 4.036991 21 6 0 2.568589 7.821785 6.509325 22 6 0 2.207530 7.097619 7.634342 23 6 0 1.755073 5.482013 9.397787 24 6 0 1.646087 6.824103 9.770749 25 6 0 1.277014 7.307266 11.108876 26 6 0 1.212822 6.442900 12.210673 27 6 0 0.856566 6.919621 13.463024 28 6 0 0.560497 8.279642 13.629767 29 6 0 0.627404 9.154054 12.535705 30 6 0 0.984115 8.667046 11.288010 31 6 0 0.192586 8.774955 14.919864 32 1 0 4.975600 8.084301 0.485918 33 1 0 4.575146 5.080863 3.339803 34 1 0 1.291192 6.305239 3.159241 35 1 0 -0.025503 10.008526 1.480054 36 1 0 2.581531 8.898501 6.638290 37 1 0 1.580493 4.606117 10.008400 38 1 0 1.454614 5.390442 12.101533 39 1 0 0.810021 6.249215 14.314923 40 1 0 0.398226 10.206002 12.671600 41 1 0 1.039568 9.332854 10.433434 42 1 0 4.725806 8.511774 5.046872 43 1 0 4.998290 6.802406 5.483938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165269 0.000000 3 F 5.689103 5.453460 0.000000 4 O 2.796848 4.934101 4.253714 0.000000 5 H 2.790662 4.490306 4.579659 0.966613 0.000000 6 N 6.825028 5.035997 5.451239 4.138686 4.677992 7 N 6.491391 5.109220 3.473640 4.000073 4.633829 8 N 5.316126 5.242244 3.644718 2.866172 3.635241 9 N 2.607639 7.746528 4.759338 4.199983 4.228028 10 N 9.349152 14.774492 11.585484 11.713344 11.603737 11 C 7.237452 4.956548 4.668632 4.557391 5.106868 12 C 5.577833 5.186508 4.878738 2.997758 3.679835 13 C 4.261132 5.741856 3.001879 2.346765 3.194720 14 C 3.335026 4.910903 2.863800 1.412830 1.949317 15 C 4.568089 3.624030 2.372110 2.466222 2.536705 16 C 5.096999 2.351199 3.640284 2.778383 2.517064 17 C 6.406852 1.344745 4.110071 4.166649 3.852695 18 C 7.146556 2.375758 3.642807 5.061131 4.852515 19 C 6.761140 3.607063 2.376150 4.859392 4.829660 20 C 5.584819 4.095750 1.364706 3.766554 3.890300 21 C 2.823892 5.861234 2.882131 2.397190 2.673064 22 C 1.780698 6.743568 4.198828 2.863856 2.960335 23 C 1.695347 8.524233 6.627013 4.441096 4.362922 24 C 2.562663 8.665101 6.085648 4.896468 4.851727 25 C 3.992873 9.902932 7.082530 6.353115 6.283170 26 C 4.685920 11.029250 8.427720 7.305284 7.222542 27 C 6.064275 12.208449 9.441219 8.644590 8.549568 28 C 6.765721 12.376620 9.300422 9.129707 9.033485 29 C 6.314005 11.392164 8.104560 8.395240 8.310208 30 C 5.004078 10.123065 6.905860 7.010456 6.939427 31 C 8.189995 13.690272 10.542843 10.554149 10.449746 32 H 8.270788 5.172779 5.209121 5.569675 6.053098 33 H 5.034804 5.595690 5.504084 2.683254 3.361878 34 H 4.796119 2.563122 4.533715 2.418727 2.019373 35 H 8.148121 2.607778 4.547229 6.105418 5.836276 36 H 3.770835 6.150946 2.215674 3.379553 3.633301 37 H 2.430577 9.297909 7.696366 5.218702 5.096839 38 H 4.397070 11.095069 8.803636 7.150459 7.073949 39 H 6.755729 13.096251 10.464103 9.433845 9.333958 40 H 7.149726 11.720028 8.244660 9.026506 8.942562 41 H 4.951758 9.401040 5.973905 6.572922 6.516793 42 H 4.899744 6.198361 2.365378 3.300632 4.063853 43 H 3.910799 6.612848 3.929496 2.496502 3.443085 6 7 8 9 10 6 N 0.000000 7 N 2.263985 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965083 6.877806 6.027777 0.000000 10 N 15.542502 14.297913 13.532360 7.600166 0.000000 11 C 1.359570 1.319944 2.078965 7.938906 15.453605 12 C 1.318513 2.208390 1.347969 6.792064 14.339916 13 C 3.586452 2.423422 1.437619 4.682770 12.122076 14 C 4.251282 3.339256 2.457510 3.772808 11.363490 15 C 4.220704 3.145498 2.839011 4.670481 12.082260 16 C 4.041874 3.633448 3.387273 5.632972 12.980525 17 C 4.620989 4.177697 4.331298 6.711247 13.827889 18 C 5.343799 4.369690 4.823866 6.960691 13.816215 19 C 5.420617 3.921399 4.405187 6.211285 13.002031 20 C 4.902904 3.278180 3.450025 5.075665 12.147219 21 C 5.695765 4.539937 3.755384 2.378014 9.923759 22 C 6.697392 5.793621 4.848280 1.339049 8.896427 23 C 8.473766 7.955714 6.835446 2.308502 7.765152 24 C 8.851299 7.979093 7.007617 1.343195 6.857547 25 C 10.271395 9.277516 8.367147 2.435484 5.388018 26 C 11.275746 10.433997 9.438174 3.712310 4.831082 27 C 12.594191 11.653146 10.707289 4.854228 3.507363 28 C 12.993468 11.840761 11.019418 5.056418 2.592705 29 C 12.139211 10.840767 10.123202 4.214525 3.511147 30 C 10.768238 9.523232 8.773857 2.830451 4.833491 31 C 14.397365 13.189387 12.401234 6.454508 1.162655 32 H 2.150982 2.098118 3.120877 8.862744 16.332610 33 H 2.149877 3.233428 2.132920 6.614045 14.078149 34 H 3.871464 4.032863 3.522391 5.827873 13.201952 35 H 6.141317 5.258132 5.827167 7.895734 14.513206 36 H 6.190422 4.679750 4.163212 2.552635 9.714394 37 H 9.215579 8.868316 7.692953 3.344640 7.698349 38 H 11.124716 10.485162 9.395733 4.066739 5.632905 39 H 13.399538 12.555129 11.558420 5.818801 3.484991 40 H 12.634915 11.193542 10.586593 4.856841 3.491293 41 H 10.163305 8.783644 8.143893 2.468359 5.655342 42 H 4.210862 2.493463 2.049548 4.761752 11.962115 43 H 4.010456 3.242332 2.081671 4.623529 11.901155 11 12 13 14 15 11 C 0.000000 12 C 2.086738 0.000000 13 C 3.456012 2.514625 0.000000 14 C 4.234693 3.200089 1.547447 0.000000 15 C 3.928694 3.574815 2.535906 1.566872 0.000000 16 C 3.971667 3.647644 3.529409 2.561365 1.397326 17 C 4.333368 4.580380 4.662432 3.837558 2.403594 18 C 4.709758 5.363815 5.054284 4.368782 2.803019 19 C 4.616193 5.258412 4.379827 3.839032 2.395221 20 C 4.226622 4.448517 3.132586 2.583299 1.395515 21 C 5.583587 4.610809 2.508969 1.473392 2.442297 22 C 6.768785 5.512821 3.576716 2.564197 3.640680 23 C 8.805846 7.214406 5.637602 4.737161 5.882202 24 C 8.974093 7.621534 5.685955 4.788329 5.792231 25 C 10.329014 9.047229 7.004442 6.153251 7.062894 26 C 11.440802 10.014701 8.094653 7.285790 8.286856 27 C 12.702775 11.340093 9.336385 8.545275 9.479655 28 C 12.960102 11.781745 9.621781 8.829054 9.616490 29 C 11.996077 10.978298 8.730031 7.926844 8.590527 30 C 10.655128 9.605701 7.391217 6.553747 7.258640 31 C 14.330874 13.190964 10.995380 10.223193 10.969081 32 H 1.081189 3.130108 4.442703 5.183711 4.665460 33 H 3.147063 1.079691 2.844791 3.319347 3.995924 34 H 4.165998 3.410843 3.750837 2.778822 2.175647 35 H 5.468297 6.305972 6.126596 5.453608 3.886991 36 H 5.844853 5.215843 2.928426 2.194501 2.681727 37 H 9.652921 7.950826 6.553109 5.687309 6.846504 38 H 11.415197 9.842065 8.107799 7.327505 8.434347 39 H 13.575014 12.126757 10.203176 9.434374 10.421915 40 H 12.385210 11.523104 9.204917 8.424697 8.953184 41 H 9.944535 9.060256 6.782435 5.941439 6.502855 42 H 3.745388 3.338210 1.087992 2.179778 2.842515 43 H 4.130261 2.792226 1.093025 2.155119 3.473863 16 17 18 19 20 16 C 0.000000 17 C 1.389136 0.000000 18 C 2.433415 1.400624 0.000000 19 C 2.764242 2.373804 1.375026 0.000000 20 C 2.405764 2.751113 2.398039 1.364914 0.000000 21 C 3.575199 4.727688 5.030572 4.287968 3.005593 22 C 4.542348 5.740858 6.164625 5.525776 4.314292 23 C 6.508191 7.735127 8.336560 7.849822 6.698145 24 C 6.612543 7.739213 8.113135 7.461672 6.338336 25 C 7.918539 8.962908 9.218512 8.504627 7.448870 26 C 9.069765 10.158743 10.503711 9.843032 8.769257 27 C 10.292914 11.322603 11.578527 10.874714 9.852287 28 C 10.503799 11.427850 11.517682 10.734809 9.796983 29 C 9.534828 10.386276 10.364729 9.527092 8.639884 30 C 8.204093 9.109084 9.155560 8.338259 7.388633 31 C 11.863593 12.742102 12.771275 11.968673 11.079626 32 H 4.607643 4.668017 4.866403 4.866069 4.748229 33 H 3.999971 5.088574 6.029259 5.972480 5.070842 34 H 1.083450 2.131493 3.400886 3.845894 3.402265 35 H 3.402934 2.150674 1.089306 2.173755 3.397901 36 H 3.972491 4.909329 4.903929 3.932341 2.700107 37 H 7.368250 8.600756 9.280381 8.862678 7.727929 38 H 9.133005 10.293133 10.771163 10.186801 9.068128 39 H 11.193460 12.252199 12.565874 11.894749 10.856162 40 H 9.932735 10.681489 10.521809 9.632362 8.840229 41 H 7.504090 8.332305 8.268318 7.394423 6.493516 42 H 4.045788 4.999190 5.092506 4.170715 2.931936 43 H 4.381468 5.609416 6.100667 5.448243 4.168426 21 22 23 24 25 21 C 0.000000 22 C 1.385800 0.000000 23 C 3.805201 2.434058 0.000000 24 C 3.533166 2.225817 1.397206 0.000000 25 C 4.805077 3.603083 2.547139 1.469778 0.000000 26 C 6.020365 4.728732 3.021534 2.507243 1.401858 27 C 7.217954 5.985844 4.404564 3.776952 2.422614 28 C 7.412338 6.328904 5.211851 4.264871 2.795317 29 C 6.469961 5.545186 4.960045 3.756510 2.422490 30 C 5.104983 4.160425 3.783088 2.477242 1.402455 31 C 8.791535 7.742887 6.616507 5.694900 4.225366 32 H 6.491845 7.728888 9.826754 9.943934 11.275219 33 H 4.645943 5.302449 6.694244 7.278415 8.728863 34 H 3.892906 4.636169 6.309703 6.641325 8.012550 35 H 6.066690 7.164850 9.292485 9.037167 10.085018 36 H 1.084490 2.091691 4.468809 3.871754 4.921376 37 H 4.853904 3.498130 1.081906 2.231646 2.932466 38 H 6.198802 4.841191 2.721930 2.743100 2.165900 39 H 8.154318 6.877717 5.065565 4.656074 3.408268 40 H 6.954754 6.189475 5.905503 4.627023 3.408379 41 H 4.474356 3.767668 4.051356 2.664741 2.148397 42 H 2.696004 3.877699 6.077431 5.886248 7.077634 43 H 2.827366 3.535495 5.251677 5.441919 6.763336 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411011 1.401826 0.000000 29 C 2.792618 2.430046 1.402157 0.000000 30 C 2.418768 2.792929 2.411091 1.386060 0.000000 31 C 3.717402 2.450615 1.430051 2.452957 3.718673 32 H 12.422663 13.664853 13.866941 12.854903 11.530686 33 H 9.583981 10.940223 11.499259 10.804636 9.430281 34 H 9.052818 10.331230 10.680080 9.822140 8.470496 35 H 11.375119 12.406086 12.286089 11.107828 9.950623 36 H 6.241378 7.312214 7.303993 6.217992 4.921911 37 H 2.891187 4.220284 5.258277 5.289554 4.299327 38 H 1.085376 2.133005 3.388572 3.877828 3.408712 39 H 2.151193 1.085054 2.157390 3.411312 3.877940 40 H 3.877752 3.411265 2.157610 1.085166 2.150808 41 H 3.397121 3.877577 3.399311 2.149743 1.084747 42 H 8.242654 9.398808 9.543049 8.561078 7.278473 43 H 7.727094 8.990742 9.393123 8.623358 7.299160 31 32 33 34 35 31 C 0.000000 32 H 15.221466 0.000000 33 H 12.920951 4.162410 0.000000 34 H 12.067257 4.887390 3.509423 0.000000 35 H 13.498065 5.449953 6.993319 4.274072 0.000000 36 H 8.620139 6.651779 5.424839 4.527004 5.885251 37 H 6.589990 10.691220 7.325539 7.062697 10.222424 38 H 4.581553 12.432888 9.305991 8.990447 11.676183 39 H 2.669558 14.558879 11.661667 11.166195 13.400164 40 H 2.672990 13.188814 11.436614 10.319802 11.201306 41 H 4.599640 10.770529 8.994405 7.883124 9.041787 42 H 10.867168 4.587747 3.835092 4.497612 6.126777 43 H 10.771372 5.159842 2.782099 4.403858 7.179749 36 37 38 39 40 36 H 0.000000 37 H 5.548359 0.000000 38 H 6.589646 2.238798 0.000000 39 H 8.311899 4.673279 2.460099 0.000000 40 H 6.548069 6.312615 4.962918 4.304213 0.000000 41 H 4.119397 4.776536 4.300863 4.962608 2.486584 42 H 2.698163 7.054354 8.379239 10.312581 8.929437 43 H 3.401010 6.080772 7.638314 9.789480 9.187358 41 42 43 41 H 0.000000 42 H 6.578569 0.000000 43 H 6.824379 1.785276 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406443 0.0578788 0.0550398 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4796028188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4346695540 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000126 0.000090 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3277 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2516 341. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 7 cycles NFock= 7 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 0.000002941 -0.000005868 -0.000001170 2 9 0.000001577 0.000002060 0.000003441 3 9 0.000005093 0.000003375 0.000005195 4 8 -0.000003816 -0.000005889 -0.000002345 5 1 0.000003550 0.000000215 0.000001528 6 7 0.000000348 -0.000000368 0.000004405 7 7 0.000002263 0.000000589 -0.000000437 8 7 -0.000005039 0.000000867 0.000002625 9 7 0.000000289 -0.000001396 -0.000000252 10 7 -0.000000670 -0.000000554 0.000001167 11 6 -0.000002621 0.000000328 -0.000001555 12 6 0.000002899 -0.000000602 -0.000006000 13 6 0.000000704 0.000000750 -0.000001102 14 6 0.000006007 0.000002064 -0.000003968 15 6 0.000001133 0.000002618 0.000005881 16 6 -0.000002980 -0.000000120 -0.000002117 17 6 -0.000002800 -0.000007726 -0.000003703 18 6 -0.000000822 0.000004016 0.000000064 19 6 0.000002010 -0.000000602 0.000002297 20 6 -0.000011341 -0.000003406 -0.000008667 21 6 -0.000001468 0.000006481 0.000000655 22 6 -0.000002805 0.000003623 0.000001645 23 6 -0.000001535 -0.000000373 0.000003108 24 6 0.000002850 0.000001145 -0.000003725 25 6 0.000000397 -0.000002656 0.000001072 26 6 0.000000987 -0.000000461 0.000001953 27 6 0.000001467 -0.000003226 -0.000001117 28 6 -0.000001433 0.000001785 0.000003834 29 6 0.000000900 -0.000000801 -0.000002823 30 6 -0.000001404 0.000003077 0.000001710 31 6 0.000003508 -0.000001324 -0.000003079 32 1 -0.000001049 0.000000837 0.000000747 33 1 -0.000000278 0.000001145 -0.000001133 34 1 0.000000835 0.000000488 0.000000998 35 1 -0.000001042 -0.000000602 0.000000680 36 1 -0.000000493 -0.000000552 0.000000715 37 1 0.000000662 0.000000959 -0.000000181 38 1 0.000001402 0.000000527 0.000000049 39 1 0.000001227 -0.000000133 -0.000000320 40 1 0.000000084 -0.000000643 0.000000136 41 1 0.000000095 -0.000000718 0.000000563 42 1 -0.000000725 -0.000000062 0.000000271 43 1 -0.000000907 0.000001137 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011341 RMS 0.000002742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008445 RMS 0.000001361 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= -4.28D-09 DEPred=-3.05D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.86D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00185 0.00553 0.00598 0.00960 0.01248 Eigenvalues --- 0.01332 0.01530 0.01584 0.01739 0.01792 Eigenvalues --- 0.01826 0.01846 0.02026 0.02056 0.02062 Eigenvalues --- 0.02110 0.02124 0.02133 0.02157 0.02166 Eigenvalues --- 0.02167 0.02195 0.02199 0.02200 0.02206 Eigenvalues --- 0.02232 0.02265 0.02322 0.02375 0.02416 Eigenvalues --- 0.02466 0.02513 0.02540 0.03409 0.05260 Eigenvalues --- 0.05390 0.05602 0.06192 0.06442 0.07107 Eigenvalues --- 0.08148 0.08224 0.09258 0.12649 0.14075 Eigenvalues --- 0.15657 0.15870 0.15929 0.15988 0.16000 Eigenvalues --- 0.16003 0.16008 0.16014 0.16058 0.16204 Eigenvalues --- 0.16331 0.17265 0.19265 0.22041 0.22521 Eigenvalues --- 0.22954 0.23384 0.23557 0.23691 0.23811 Eigenvalues --- 0.24026 0.24637 0.24895 0.24912 0.24988 Eigenvalues --- 0.25055 0.25225 0.25898 0.26098 0.26731 Eigenvalues --- 0.27457 0.28315 0.30091 0.34167 0.34282 Eigenvalues --- 0.34443 0.34654 0.34900 0.35147 0.35275 Eigenvalues --- 0.35306 0.35359 0.35425 0.35511 0.35707 Eigenvalues --- 0.35763 0.35922 0.36224 0.36552 0.40491 Eigenvalues --- 0.41058 0.41355 0.41756 0.42312 0.42668 Eigenvalues --- 0.43748 0.44025 0.44640 0.45367 0.45651 Eigenvalues --- 0.46031 0.46532 0.46895 0.47020 0.48416 Eigenvalues --- 0.49162 0.51170 0.51580 0.52266 0.52978 Eigenvalues --- 0.53932 0.54777 0.55585 0.56417 0.59067 Eigenvalues --- 0.60399 0.67770 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.22566357D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89265 -0.89265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030047 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36503 0.00001 -0.00001 0.00002 0.00001 3.36504 R2 3.20374 0.00000 0.00001 -0.00000 0.00001 3.20375 R3 2.54120 -0.00000 0.00000 -0.00001 -0.00001 2.54119 R4 2.57892 0.00001 -0.00001 0.00001 0.00001 2.57893 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66986 0.00001 -0.00003 0.00002 -0.00001 2.66985 R7 2.56922 -0.00000 -0.00000 0.00000 -0.00000 2.56921 R8 2.49163 -0.00000 -0.00001 -0.00000 -0.00001 2.49162 R9 2.55390 -0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 -0.00000 2.49433 R11 2.54729 0.00000 0.00000 0.00000 0.00001 2.54730 R12 2.71671 -0.00000 -0.00000 0.00000 -0.00000 2.71670 R13 2.53044 -0.00000 -0.00001 -0.00000 -0.00001 2.53043 R14 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92425 -0.00000 -0.00001 0.00000 -0.00001 2.92424 R19 2.05601 -0.00000 -0.00000 0.00000 -0.00000 2.05600 R20 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R21 2.96096 -0.00000 0.00004 -0.00001 0.00003 2.96099 R22 2.78431 0.00000 0.00000 0.00001 0.00001 2.78431 R23 2.64056 0.00000 0.00000 0.00000 0.00001 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62509 -0.00000 -0.00000 0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64680 0.00000 0.00000 0.00000 0.00001 2.64680 R28 2.59842 0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 0.00000 2.05849 R30 2.57931 -0.00000 0.00000 -0.00001 -0.00000 2.57931 R31 2.61878 0.00000 0.00001 -0.00000 0.00001 2.61879 R32 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R33 2.64034 -0.00000 -0.00001 0.00000 -0.00001 2.64033 R34 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04450 R35 2.77748 0.00000 0.00000 -0.00000 0.00000 2.77748 R36 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R37 2.65026 0.00000 -0.00000 0.00000 0.00000 2.65026 R38 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R39 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64969 0.00000 -0.00000 0.00000 0.00000 2.64969 R43 2.70240 -0.00000 -0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R46 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 A1 1.55085 -0.00000 0.00000 -0.00001 -0.00000 1.55084 A2 1.89474 0.00000 0.00001 0.00001 0.00001 1.89475 A3 1.78656 0.00000 0.00000 -0.00000 0.00000 1.78656 A4 1.78357 -0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A7 2.25164 0.00000 -0.00001 0.00001 0.00000 2.25164 A8 1.95762 0.00000 -0.00000 -0.00000 -0.00000 1.95762 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00001 0.00000 -0.00001 2.21845 A14 2.13910 0.00000 0.00001 -0.00000 0.00001 2.13911 A15 1.93335 0.00000 -0.00001 0.00001 0.00000 1.93336 A16 1.87941 0.00000 0.00001 -0.00000 0.00001 1.87943 A17 1.91886 -0.00000 -0.00001 -0.00000 -0.00001 1.91885 A18 1.92665 -0.00000 0.00001 -0.00000 0.00000 1.92666 A19 1.88803 -0.00000 -0.00001 0.00000 -0.00001 1.88802 A20 1.91777 0.00000 0.00001 -0.00000 0.00000 1.91777 A21 1.82903 -0.00000 0.00000 0.00000 0.00001 1.82903 A22 1.94809 0.00000 -0.00001 0.00002 0.00001 1.94809 A23 1.95994 0.00000 0.00004 -0.00001 0.00002 1.95997 A24 1.90292 0.00000 0.00001 0.00001 0.00002 1.90294 A25 1.95980 0.00000 0.00004 0.00000 0.00004 1.95984 A26 1.86499 -0.00000 -0.00008 -0.00001 -0.00009 1.86490 A27 2.08481 0.00000 -0.00002 0.00002 -0.00001 2.08481 A28 2.11680 0.00000 0.00001 -0.00001 0.00000 2.11680 A29 2.07605 -0.00000 0.00001 -0.00001 0.00000 2.07606 A30 2.08076 0.00000 -0.00001 0.00001 -0.00000 2.08075 A31 2.13029 -0.00000 0.00000 -0.00000 -0.00000 2.13029 A32 2.06950 0.00000 0.00000 -0.00000 0.00000 2.06950 A33 2.07047 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A35 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11962 A36 2.05191 -0.00000 0.00001 0.00000 0.00001 2.05192 A37 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A38 2.15329 -0.00000 -0.00001 0.00000 -0.00001 2.15328 A39 2.13176 -0.00000 -0.00000 -0.00000 -0.00001 2.13175 A40 2.06808 -0.00000 0.00000 -0.00001 -0.00001 2.06807 A41 2.11246 0.00000 0.00000 -0.00000 0.00000 2.11246 A42 2.10104 0.00000 -0.00001 0.00001 0.00001 2.10104 A43 2.22462 -0.00000 -0.00000 -0.00000 -0.00000 2.22462 A44 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 A45 2.01018 -0.00000 0.00001 -0.00000 0.00000 2.01019 A46 1.96596 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19464 0.00000 -0.00000 0.00000 -0.00000 2.19464 A48 2.12130 -0.00000 0.00000 -0.00001 -0.00000 2.12130 A49 1.94708 -0.00000 -0.00001 0.00000 -0.00001 1.94707 A50 2.10348 0.00000 0.00001 0.00000 0.00001 2.10349 A51 2.23243 -0.00000 0.00000 -0.00000 -0.00000 2.23243 A52 2.00318 0.00000 0.00001 0.00000 0.00001 2.00319 A53 2.09234 0.00000 -0.00000 0.00000 0.00000 2.09234 A54 2.18753 -0.00000 -0.00001 -0.00001 -0.00001 2.18752 A55 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12276 A56 2.07997 -0.00000 0.00000 -0.00000 0.00000 2.07998 A57 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A58 2.10558 0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10442 -0.00000 -0.00001 0.00000 -0.00001 2.10441 A60 2.07310 0.00000 0.00001 0.00000 0.00001 2.07311 A61 2.08893 -0.00000 -0.00000 0.00000 -0.00000 2.08893 A62 2.10333 -0.00000 0.00000 -0.00000 0.00000 2.10333 A63 2.09091 0.00000 -0.00000 0.00000 -0.00000 2.09091 A64 2.09686 -0.00000 -0.00000 -0.00000 -0.00000 2.09686 A65 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A66 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09461 A67 2.08926 0.00000 0.00000 -0.00000 0.00000 2.08926 A68 2.09063 -0.00000 -0.00000 0.00000 -0.00000 2.09063 A69 2.10329 -0.00000 -0.00000 0.00000 -0.00000 2.10329 A70 2.10528 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A72 2.10210 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14113 -0.00000 -0.00004 0.00001 -0.00003 3.14110 D1 -0.00580 0.00000 0.00001 -0.00001 -0.00000 -0.00581 D2 3.08182 -0.00000 -0.00002 -0.00002 -0.00003 3.08179 D3 -0.00194 -0.00000 -0.00001 0.00001 0.00000 -0.00194 D4 3.11992 -0.00000 -0.00002 -0.00000 -0.00003 3.11989 D5 -2.88478 -0.00000 -0.00006 -0.00002 -0.00008 -2.88486 D6 -0.82761 0.00000 -0.00005 0.00000 -0.00005 -0.82767 D7 1.26632 -0.00000 -0.00013 -0.00001 -0.00015 1.26618 D8 0.00425 0.00000 -0.00001 0.00002 0.00001 0.00427 D9 3.13751 -0.00000 0.00000 -0.00001 -0.00001 3.13750 D10 -0.01259 -0.00000 -0.00001 0.00002 0.00001 -0.01258 D11 3.12811 -0.00000 0.00002 -0.00002 0.00000 3.12811 D12 -0.01322 0.00000 -0.00002 0.00006 0.00003 -0.01319 D13 -3.01659 0.00000 0.00005 -0.00001 0.00004 -3.01655 D14 0.00555 -0.00000 0.00002 -0.00005 -0.00003 0.00552 D15 -3.12786 -0.00000 0.00001 -0.00002 -0.00001 -3.12787 D16 0.01714 -0.00000 0.00002 -0.00005 -0.00003 0.01711 D17 -3.12361 -0.00000 -0.00000 -0.00002 -0.00002 -3.12363 D18 3.00555 0.00000 -0.00006 0.00003 -0.00003 3.00551 D19 -0.13520 0.00000 -0.00009 0.00006 -0.00002 -0.13522 D20 1.73475 0.00000 -0.00013 0.00006 -0.00007 1.73467 D21 -0.37359 0.00000 -0.00014 0.00005 -0.00009 -0.37367 D22 -2.46263 0.00000 -0.00015 0.00006 -0.00009 -2.46272 D23 -1.23921 -0.00000 -0.00004 -0.00003 -0.00007 -1.23927 D24 2.93564 -0.00000 -0.00005 -0.00003 -0.00008 2.93556 D25 0.84660 -0.00000 -0.00006 -0.00002 -0.00009 0.84652 D26 0.01221 -0.00000 -0.00001 0.00001 0.00000 0.01221 D27 -3.07799 0.00000 0.00001 0.00002 0.00003 -3.07796 D28 -0.01404 -0.00000 0.00001 -0.00001 0.00000 -0.01404 D29 -3.13889 0.00000 0.00003 -0.00000 0.00003 -3.13886 D30 1.20747 -0.00000 -0.00001 0.00001 0.00000 1.20747 D31 -0.88020 -0.00000 -0.00001 -0.00001 -0.00002 -0.88022 D32 -2.94354 0.00000 0.00006 0.00000 0.00006 -2.94348 D33 -2.99563 0.00000 0.00001 0.00002 0.00002 -2.99560 D34 1.19989 -0.00000 0.00001 -0.00001 -0.00000 1.19989 D35 -0.86345 0.00000 0.00007 0.00000 0.00008 -0.86337 D36 -0.89676 0.00000 0.00001 0.00001 0.00002 -0.89674 D37 -2.98443 -0.00000 0.00001 -0.00001 -0.00000 -2.98443 D38 1.23542 0.00000 0.00008 -0.00000 0.00008 1.23550 D39 -0.08953 -0.00000 0.00008 -0.00002 0.00006 -0.08947 D40 -3.11719 0.00000 0.00008 -0.00000 0.00008 -3.11711 D41 1.92271 -0.00000 0.00008 -0.00000 0.00008 1.92280 D42 -1.10495 -0.00000 0.00009 0.00001 0.00010 -1.10485 D43 -2.23849 0.00000 0.00009 -0.00000 0.00009 -2.23840 D44 1.01704 0.00000 0.00009 0.00001 0.00010 1.01714 D45 0.12697 0.00000 -0.00015 0.00003 -0.00013 0.12685 D46 -3.00776 0.00000 -0.00007 0.00003 -0.00004 -3.00781 D47 -1.92901 0.00000 -0.00021 0.00003 -0.00018 -1.92918 D48 1.21944 0.00000 -0.00013 0.00003 -0.00009 1.21935 D49 2.26855 -0.00000 -0.00019 0.00003 -0.00016 2.26839 D50 -0.86619 0.00000 -0.00011 0.00003 -0.00008 -0.86627 D51 -3.05765 0.00000 0.00002 0.00001 0.00003 -3.05762 D52 0.00477 0.00000 -0.00002 0.00001 -0.00001 0.00476 D53 -0.02732 0.00000 0.00001 0.00000 0.00001 -0.02730 D54 3.03511 0.00000 -0.00002 -0.00000 -0.00002 3.03509 D55 0.02793 0.00000 -0.00002 0.00002 0.00001 0.02793 D56 3.10928 -0.00000 0.00000 -0.00003 -0.00003 3.10926 D57 -3.00030 0.00000 -0.00001 0.00004 0.00002 -3.00027 D58 0.08106 -0.00000 0.00000 -0.00002 -0.00001 0.08105 D59 3.13993 0.00000 -0.00001 0.00000 -0.00000 3.13993 D60 -0.06169 0.00000 -0.00003 0.00001 -0.00002 -0.06170 D61 0.07474 0.00000 0.00003 0.00001 0.00003 0.07477 D62 -3.12688 0.00000 0.00001 0.00001 0.00002 -3.12686 D63 -3.10666 -0.00000 -0.00000 0.00000 0.00000 -3.10666 D64 0.09888 -0.00000 0.00002 0.00000 0.00002 0.09891 D65 0.09567 -0.00000 0.00002 -0.00000 0.00002 0.09568 D66 -2.98197 0.00000 0.00004 -0.00000 0.00004 -2.98193 D67 -0.04123 -0.00000 0.00000 -0.00002 -0.00002 -0.04124 D68 3.03335 -0.00000 -0.00002 -0.00002 -0.00004 3.03331 D69 3.03326 -0.00000 0.00001 -0.00003 -0.00002 3.03323 D70 -0.04655 0.00000 -0.00001 0.00002 0.00001 -0.04654 D71 0.07537 0.00000 0.00017 0.00001 0.00018 0.07554 D72 -3.12467 0.00000 0.00013 0.00001 0.00014 -3.12453 D73 -3.07295 0.00000 0.00008 0.00001 0.00009 -3.07286 D74 0.01020 0.00000 0.00005 0.00001 0.00006 0.01025 D75 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D76 3.13329 0.00000 -0.00002 -0.00001 -0.00003 3.13326 D77 -3.11055 0.00000 0.00002 0.00001 0.00003 -3.11052 D78 0.01324 -0.00000 -0.00000 0.00001 0.00000 0.01325 D79 -2.97060 0.00000 0.00023 0.00005 0.00028 -2.97032 D80 0.16906 0.00000 0.00023 0.00006 0.00029 0.16935 D81 0.18963 0.00000 0.00025 0.00006 0.00031 0.18995 D82 -2.95389 0.00000 0.00025 0.00006 0.00032 -2.95357 D83 -3.13660 0.00000 0.00001 0.00001 0.00002 -3.13659 D84 0.01989 0.00000 0.00003 0.00001 0.00004 0.01993 D85 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D86 -3.11977 0.00000 0.00003 0.00000 0.00003 -3.11974 D87 3.13698 -0.00000 -0.00001 -0.00000 -0.00002 3.13696 D88 -0.00298 -0.00000 -0.00001 -0.00000 -0.00001 -0.00300 D89 -0.00650 -0.00000 -0.00001 0.00000 -0.00001 -0.00651 D90 3.13673 -0.00000 -0.00001 0.00000 -0.00001 3.13672 D91 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12452 -0.00000 -0.00002 -0.00000 -0.00002 3.12450 D94 -0.01188 -0.00000 -0.00001 -0.00000 -0.00002 -0.01189 D95 -0.00256 -0.00000 -0.00001 -0.00000 -0.00001 -0.00257 D96 3.14151 0.00000 -0.00000 -0.00000 -0.00001 3.14150 D97 3.13388 -0.00000 -0.00001 -0.00000 -0.00001 3.13387 D98 -0.00524 -0.00000 -0.00001 -0.00000 -0.00001 -0.00525 D99 0.00297 0.00000 0.00001 0.00000 0.00001 0.00298 D100 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D101 -3.14110 -0.00000 0.00000 0.00000 0.00001 -3.14109 D102 -0.00115 -0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D104 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13834 0.00000 0.00001 0.00000 0.00001 -3.13834 D106 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00160 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001357 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-1.838316D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189306 5.321904 7.766825 2 9 0 -0.087933 7.407904 1.301411 3 9 0 3.019739 10.138283 4.854945 4 8 0 2.705198 5.902188 5.079876 5 1 0 1.752788 5.741328 5.042745 6 7 0 4.798240 6.208026 1.522581 7 7 0 4.794725 8.214084 2.572029 8 7 0 4.682254 7.207209 3.466461 9 7 0 1.889327 7.703678 8.785137 10 7 0 -0.107303 9.176390 15.968951 11 6 0 4.864719 7.562547 1.426231 12 6 0 4.673618 6.023244 2.822116 13 6 0 4.423136 7.484753 4.853029 14 6 0 2.922568 7.294616 5.179703 15 6 0 2.067444 8.088781 4.134138 16 6 0 1.310933 7.388142 3.191098 17 6 0 0.634976 8.094188 2.204044 18 6 0 0.635622 9.494555 2.176954 19 6 0 1.423947 10.148388 3.094420 20 6 0 2.148903 9.478533 4.037138 21 6 0 2.568925 7.821720 6.509361 22 6 0 2.207739 7.097576 7.634357 23 6 0 1.755126 5.482005 9.397799 24 6 0 1.646169 6.824102 9.770728 25 6 0 1.277004 7.307287 11.108824 26 6 0 1.213045 6.442991 12.210689 27 6 0 0.856679 6.919719 13.463005 28 6 0 0.560266 8.279680 13.629642 29 6 0 0.626950 9.154023 12.535511 30 6 0 0.983773 8.667010 11.287852 31 6 0 0.192232 8.775000 14.919699 32 1 0 4.975193 8.084284 0.485724 33 1 0 4.575239 5.080750 3.339571 34 1 0 1.290996 6.305337 3.159507 35 1 0 -0.025596 10.008773 1.480564 36 1 0 2.581979 8.898433 6.638337 37 1 0 1.580453 4.606129 10.008414 38 1 0 1.455127 5.390592 12.101625 39 1 0 0.810318 6.249371 14.314959 40 1 0 0.397507 10.205925 12.671326 41 1 0 1.039056 9.332763 10.433223 42 1 0 4.726090 8.511599 5.046752 43 1 0 4.998521 6.802193 5.483699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165109 0.000000 3 F 5.689128 5.453458 0.000000 4 O 2.796885 4.934122 4.253708 0.000000 5 H 2.790533 4.490357 4.579700 0.966613 0.000000 6 N 6.825125 5.036200 5.451113 4.138684 4.678049 7 N 6.491442 5.109280 3.473445 4.000036 4.633826 8 N 5.316229 5.242367 3.644591 2.866171 3.635279 9 N 2.607642 7.746173 4.759364 4.199997 4.227878 10 N 9.349137 14.773783 11.585542 11.713348 11.603515 11 C 7.237503 4.956638 4.668452 4.557351 5.106871 12 C 5.577977 5.186732 4.878653 2.997801 3.679935 13 C 4.261234 5.741919 3.001791 2.346760 3.194727 14 C 3.335036 4.910916 2.863800 1.412824 1.949319 15 C 4.568027 3.624029 2.372106 2.466240 2.536752 16 C 5.096877 2.351198 3.640286 2.778402 2.517107 17 C 6.406718 1.344742 4.110072 4.166665 3.852750 18 C 7.146440 2.375757 3.642806 5.061146 4.852580 19 C 6.761072 3.607065 2.376153 4.859409 4.829729 20 C 5.584779 4.095747 1.364710 3.766565 3.890353 21 C 2.823899 5.861133 2.882150 2.397207 2.673027 22 C 1.780702 6.743339 4.198854 2.863877 2.960209 23 C 1.695353 8.523934 6.627043 4.441132 4.362768 24 C 2.562660 8.664714 6.085673 4.896485 4.851555 25 C 3.992869 9.902451 7.082561 6.353130 6.282986 26 C 4.685921 11.028869 8.427711 7.305305 7.222401 27 C 6.064271 12.207988 9.441222 8.644607 8.549408 28 C 6.765711 12.376002 9.300469 9.129715 9.033279 29 C 6.313990 11.391443 8.104647 8.395239 8.309966 30 C 5.004066 10.122396 6.905946 7.010457 6.939189 31 C 8.189981 13.689602 10.542894 10.554154 10.449532 32 H 8.270812 5.172821 5.208916 5.569619 6.053080 33 H 5.035018 5.595973 5.504051 2.683370 3.362053 34 H 4.795985 2.563127 4.533711 2.418742 2.019392 35 H 8.147982 2.607777 4.547228 6.105434 5.836340 36 H 3.770841 6.150845 2.215705 3.379567 3.633288 37 H 2.430588 9.297599 7.696396 5.218745 5.096689 38 H 4.397071 11.094828 8.803577 7.150480 7.073853 39 H 6.755728 13.095857 10.464084 9.433868 9.333826 40 H 7.149709 11.719195 8.244785 9.026500 8.942295 41 H 4.951742 9.400275 5.974040 6.572914 6.516522 42 H 4.899819 6.198431 2.365275 3.300625 4.063858 43 H 3.910960 6.612899 3.929429 2.496480 3.443060 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351465 0.000000 9 N 7.965141 6.877832 6.027872 0.000000 10 N 15.542624 14.298023 13.532546 7.600171 0.000000 11 C 1.359569 1.319944 2.078966 7.938915 15.453680 12 C 1.318509 2.208391 1.347972 6.792184 14.340112 13 C 3.586449 2.423420 1.437618 4.682904 12.122304 14 C 4.251278 3.339215 2.457506 3.772807 11.363498 15 C 4.220748 3.145464 2.839048 4.670313 12.082021 16 C 4.042020 3.633488 3.387384 5.632706 12.980091 17 C 4.621122 4.177715 4.331385 6.710938 13.827321 18 C 5.343862 4.369648 4.823900 6.960395 13.815656 19 C 5.420607 3.921297 4.405169 6.211075 13.001657 20 C 4.902877 3.278072 3.449994 5.075528 12.147013 21 C 5.695773 4.539903 3.755400 2.378013 9.923768 22 C 6.697447 5.793639 4.848361 1.339045 8.896424 23 C 8.473884 7.955788 6.835582 2.308505 7.765125 24 C 8.851386 7.979143 7.007736 1.343193 6.857543 25 C 10.271491 9.277581 8.367285 2.435485 5.388014 26 C 11.275837 10.434030 9.438272 3.712290 4.831079 27 C 12.594289 11.653194 10.707407 4.854214 3.507363 28 C 12.993579 11.840851 11.019584 5.056423 2.592702 29 C 12.139324 10.840886 10.123401 4.214546 3.511146 30 C 10.768346 9.523343 8.774049 2.830480 4.833488 31 C 14.397480 13.189485 12.401408 6.454511 1.162655 32 H 2.150983 2.098115 3.120876 8.862714 16.332630 33 H 2.149868 3.233431 2.132927 6.614232 14.078413 34 H 3.871660 4.032934 3.522531 5.827613 13.201517 35 H 6.141403 5.258107 5.827212 7.895390 14.512509 36 H 6.190401 4.679684 4.163195 2.552637 9.714415 37 H 9.215725 8.868410 7.693109 3.344640 7.698299 38 H 11.124782 10.485143 9.395771 4.066693 5.632910 39 H 13.399633 12.555158 11.558514 5.818780 3.484991 40 H 12.635037 11.193692 10.586826 4.856874 3.491291 41 H 10.163414 8.783784 8.144117 2.468414 5.655341 42 H 4.210871 2.493488 2.049555 4.761878 11.962361 43 H 4.010437 3.242344 2.081661 4.623771 11.901545 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456008 2.514629 0.000000 14 C 4.234654 3.200122 1.547440 0.000000 15 C 3.928668 3.574910 2.535929 1.566888 0.000000 16 C 3.971721 3.647841 3.529469 2.561379 1.397329 17 C 4.333401 4.580552 4.662477 3.837569 2.403593 18 C 4.709724 5.363921 5.054299 4.368793 2.803014 19 C 4.616096 5.258452 4.379817 3.839047 2.395221 20 C 4.226524 4.448538 3.132567 2.583312 1.395513 21 C 5.583552 4.610860 2.509000 1.473395 2.442230 22 C 6.768794 5.512931 3.576824 2.564202 3.640563 23 C 8.805914 7.214579 5.637748 4.737174 5.882087 24 C 8.974130 7.621682 5.686103 4.788329 5.792067 25 C 10.329059 9.047391 7.004613 6.153253 7.062703 26 C 11.440834 10.014842 8.094758 7.285774 8.286694 27 C 12.702816 11.340247 9.336517 8.545264 9.479473 28 C 12.960164 11.781927 9.621986 8.829060 9.616269 29 C 11.996149 10.978495 8.730293 7.926864 8.590275 30 C 10.655193 9.605891 7.391474 6.553768 7.258396 31 C 14.330941 13.191152 10.995596 10.223199 10.968849 32 H 1.081188 3.130105 4.442698 5.183656 4.665399 33 H 3.147059 1.079691 2.844806 3.319429 3.996075 34 H 4.166091 3.411090 3.750911 2.778828 2.175649 35 H 5.468286 6.306093 6.126615 5.453617 3.886984 36 H 5.844788 5.215862 2.928425 2.194503 2.681659 37 H 9.653014 7.951023 6.553267 5.687327 6.846396 38 H 11.415198 9.842166 8.107819 7.327462 8.434217 39 H 13.575047 12.126898 10.203271 9.434354 10.421752 40 H 12.385297 11.523319 9.205228 8.424729 8.952908 41 H 9.944610 9.060458 6.782750 5.941476 6.502580 42 H 3.745410 3.338214 1.087991 2.179774 2.842540 43 H 4.130265 2.792194 1.093024 2.155105 3.473879 16 17 18 19 20 16 C 0.000000 17 C 1.389135 0.000000 18 C 2.433415 1.400629 0.000000 19 C 2.764250 2.373811 1.375026 0.000000 20 C 2.405766 2.751112 2.398033 1.364912 0.000000 21 C 3.575109 4.727595 5.030485 4.287911 3.005550 22 C 4.542162 5.740655 6.164438 5.525650 4.314208 23 C 6.507980 7.734879 8.336333 7.849675 6.698058 24 C 6.612266 7.738885 8.112825 7.461458 6.338201 25 C 7.918212 8.962506 9.218124 8.504359 7.448708 26 C 9.069505 10.158423 10.503395 9.842805 8.769109 27 C 10.292611 11.322222 11.578151 10.874449 9.852123 28 C 10.503406 11.427348 11.517190 10.734474 9.796792 29 C 9.534371 10.385688 10.364156 9.526708 8.639675 30 C 8.203655 9.108531 9.155026 8.337899 7.388433 31 C 11.863176 12.741562 12.770744 11.968314 11.079424 32 H 4.607653 4.667998 4.866313 4.865919 4.748094 33 H 4.000224 5.088802 6.029422 5.972578 5.070917 34 H 1.083448 2.131493 3.400887 3.845900 3.402265 35 H 3.402932 2.150677 1.089306 2.173752 3.397892 36 H 3.972404 4.909235 4.903836 3.932274 2.700057 37 H 7.368041 8.600504 9.280149 8.862530 7.727844 38 H 9.132825 10.292919 10.770942 10.186626 9.067995 39 H 11.193199 12.251871 12.565544 11.894510 10.856007 40 H 9.932219 10.680815 10.521149 9.631927 8.840004 41 H 7.503589 8.331670 8.267702 7.394012 6.493297 42 H 4.045850 4.999244 5.092531 4.170711 2.931924 43 H 4.381514 5.609449 6.100677 5.448235 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385805 0.000000 23 C 3.805209 2.434062 0.000000 24 C 3.533162 2.225810 1.397202 0.000000 25 C 4.805077 3.603078 2.547128 1.469779 0.000000 26 C 6.020336 4.728712 3.021539 2.507240 1.401858 27 C 7.217933 5.985828 4.404558 3.776949 2.422612 28 C 7.412344 6.328901 5.211830 4.264869 2.795315 29 C 6.469991 5.545194 4.960014 3.756509 2.422487 30 C 5.105016 4.160437 3.783060 2.477244 1.402456 31 C 8.791541 7.742882 6.616482 5.694896 4.225362 32 H 6.491785 7.728865 9.826789 9.943931 11.275220 33 H 4.646050 5.302625 6.694488 7.278634 8.729096 34 H 3.892819 4.635983 6.309483 6.641047 8.012224 35 H 6.066592 7.164636 9.292212 9.036800 10.084552 36 H 1.084489 2.091697 4.468814 3.871752 4.921378 37 H 4.853913 3.498134 1.081905 2.231640 2.932445 38 H 6.198738 4.841147 2.721954 2.743088 2.165895 39 H 8.154283 6.877695 5.065568 4.656071 3.408267 40 H 6.954804 6.189493 5.905466 4.627024 3.408376 41 H 4.474421 3.767696 4.051321 2.664745 2.148397 42 H 2.696019 3.877789 6.077555 5.886383 7.077802 43 H 2.827430 3.535682 5.251922 5.442184 6.763641 26 27 28 29 30 26 C 0.000000 27 C 1.386564 0.000000 28 C 2.411011 1.401828 0.000000 29 C 2.792618 2.430048 1.402158 0.000000 30 C 2.418771 2.792931 2.411092 1.386058 0.000000 31 C 3.717400 2.450615 1.430048 2.452956 3.718671 32 H 12.422657 13.664852 13.866952 12.854919 11.530697 33 H 9.584195 10.940448 11.499510 10.804900 9.430538 34 H 9.052564 10.330932 10.679687 9.821681 8.470057 35 H 11.374736 12.405626 12.285483 11.107127 9.949977 36 H 6.241337 7.312185 7.304007 6.218048 4.921972 37 H 2.891205 4.220278 5.258237 5.289492 4.299272 38 H 1.085377 2.133009 3.388576 3.877828 3.408712 39 H 2.151192 1.085054 2.157392 3.411314 3.877943 40 H 3.877752 3.411267 2.157610 1.085167 2.150806 41 H 3.397123 3.877579 3.399312 2.149743 1.084746 42 H 8.242731 9.398922 9.543263 8.561376 7.278764 43 H 7.727306 8.990995 9.393480 8.623793 7.299585 31 32 33 34 35 31 C 0.000000 32 H 15.221480 0.000000 33 H 12.921208 4.162406 0.000000 34 H 12.066840 4.887440 3.509741 0.000000 35 H 13.497407 5.449885 6.993496 4.274073 0.000000 36 H 8.620155 6.651689 5.424910 4.526924 5.885145 37 H 6.589944 10.691279 7.325809 7.062479 10.222141 38 H 4.581557 12.432860 9.306165 8.990282 11.675919 39 H 2.669559 14.558875 11.661880 11.165943 13.399759 40 H 2.672988 13.188839 11.436892 10.319283 11.200493 41 H 4.599639 10.770544 8.994671 7.882621 9.041049 42 H 10.867397 4.587770 3.835094 4.497683 6.126805 43 H 10.771745 5.159851 2.782053 4.403916 7.179763 36 37 38 39 40 36 H 0.000000 37 H 5.548364 0.000000 38 H 6.589557 2.238888 0.000000 39 H 8.311849 4.673295 2.460107 0.000000 40 H 6.548160 6.312541 4.962918 4.304214 0.000000 41 H 4.119516 4.776467 4.300860 4.962610 2.486584 42 H 2.698146 7.054489 8.379207 10.312643 8.929809 43 H 3.401043 6.081030 7.638404 9.789679 9.187856 41 42 43 41 H 0.000000 42 H 6.578951 0.000000 43 H 6.824877 1.785276 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406315 0.0578804 0.0550406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4833797707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4384464016 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000200 0.000131 -0.000062 Rot= 1.000000 -0.000002 0.000002 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3293 220. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3178 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002227 -0.000004070 0.000001171 2 9 0.000001133 0.000001087 0.000002469 3 9 0.000001996 0.000002679 0.000003565 4 8 -0.000003487 -0.000006040 -0.000002358 5 1 0.000003251 0.000000678 0.000000022 6 7 0.000000843 -0.000000329 0.000000742 7 7 -0.000002567 0.000000268 -0.000000908 8 7 -0.000002053 -0.000000350 0.000000436 9 7 0.000001346 -0.000000295 -0.000000297 10 7 0.000000358 -0.000000384 0.000001205 11 6 0.000000873 0.000001652 -0.000000784 12 6 -0.000000737 0.000000980 -0.000002013 13 6 0.000001489 -0.000001452 0.000000858 14 6 0.000002197 0.000009558 -0.000003619 15 6 0.000002486 -0.000004659 0.000004869 16 6 -0.000001539 0.000001620 -0.000001659 17 6 -0.000002061 -0.000005749 -0.000002629 18 6 -0.000000922 0.000003898 0.000000669 19 6 0.000001029 -0.000001690 0.000002133 20 6 -0.000006532 0.000000165 -0.000006828 21 6 -0.000001448 0.000000906 -0.000000297 22 6 -0.000000942 0.000003641 -0.000000328 23 6 -0.000001043 -0.000000151 -0.000000439 24 6 0.000001593 0.000000515 0.000000535 25 6 0.000000236 -0.000001456 0.000000724 26 6 0.000001409 -0.000000901 0.000000034 27 6 0.000000824 -0.000001009 0.000000733 28 6 0.000000206 -0.000000022 0.000001660 29 6 0.000000344 0.000000307 -0.000000898 30 6 -0.000000524 0.000000526 0.000000459 31 6 0.000001229 -0.000001172 -0.000001878 32 1 -0.000000892 0.000000722 0.000000097 33 1 -0.000000742 0.000001148 0.000000011 34 1 0.000000088 -0.000000241 0.000001501 35 1 -0.000001299 -0.000000911 0.000000601 36 1 -0.000000938 0.000000018 0.000000417 37 1 0.000000625 0.000000221 0.000000072 38 1 0.000001286 0.000000345 0.000000139 39 1 0.000001234 -0.000000211 -0.000000218 40 1 0.000000144 -0.000000761 0.000000184 41 1 0.000000023 -0.000000419 0.000000352 42 1 -0.000000499 -0.000000111 -0.000000334 43 1 -0.000000243 0.000001450 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009558 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005608 RMS 0.000000980 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= -2.12D-09 DEPred=-1.84D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.27D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00146 0.00518 0.00564 0.00956 0.01263 Eigenvalues --- 0.01364 0.01515 0.01599 0.01659 0.01792 Eigenvalues --- 0.01825 0.01839 0.02021 0.02049 0.02062 Eigenvalues --- 0.02110 0.02124 0.02133 0.02164 0.02167 Eigenvalues --- 0.02170 0.02189 0.02199 0.02200 0.02206 Eigenvalues --- 0.02224 0.02303 0.02376 0.02412 0.02465 Eigenvalues --- 0.02496 0.02520 0.02715 0.03644 0.05208 Eigenvalues --- 0.05361 0.05602 0.06369 0.06516 0.07020 Eigenvalues --- 0.08171 0.08209 0.09268 0.12674 0.14077 Eigenvalues --- 0.15653 0.15768 0.15943 0.15984 0.16000 Eigenvalues --- 0.16003 0.16008 0.16023 0.16067 0.16201 Eigenvalues --- 0.16364 0.17162 0.19027 0.22036 0.22668 Eigenvalues --- 0.22853 0.23072 0.23556 0.23704 0.23865 Eigenvalues --- 0.24037 0.24648 0.24747 0.24920 0.24997 Eigenvalues --- 0.25018 0.25128 0.25899 0.26414 0.26755 Eigenvalues --- 0.27133 0.28318 0.30439 0.34133 0.34426 Eigenvalues --- 0.34471 0.34717 0.34903 0.35163 0.35274 Eigenvalues --- 0.35306 0.35358 0.35408 0.35520 0.35732 Eigenvalues --- 0.35781 0.35927 0.36225 0.36620 0.40689 Eigenvalues --- 0.40982 0.41414 0.41795 0.42311 0.42421 Eigenvalues --- 0.43301 0.43798 0.44620 0.45372 0.45620 Eigenvalues --- 0.45981 0.46513 0.46718 0.47272 0.48244 Eigenvalues --- 0.48787 0.50818 0.51587 0.52270 0.52807 Eigenvalues --- 0.53936 0.54430 0.55032 0.55978 0.57241 Eigenvalues --- 0.60549 0.68249 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.49199922D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61606 -0.61606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020146 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36504 0.00000 0.00000 0.00001 0.00001 3.36505 R2 3.20375 0.00000 0.00001 -0.00000 0.00001 3.20376 R3 2.54119 -0.00000 -0.00000 -0.00000 -0.00001 2.54119 R4 2.57893 0.00001 0.00001 0.00001 0.00001 2.57894 R5 1.82663 -0.00000 -0.00000 -0.00000 -0.00000 1.82663 R6 2.66985 0.00001 -0.00001 0.00001 0.00000 2.66985 R7 2.56921 0.00000 -0.00000 0.00000 -0.00000 2.56921 R8 2.49162 -0.00000 -0.00000 0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 0.00000 -0.00000 2.71670 R13 2.53043 0.00000 -0.00000 0.00000 -0.00000 2.53042 R14 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53827 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R18 2.92424 -0.00000 -0.00001 -0.00000 -0.00001 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96099 -0.00000 0.00002 -0.00002 0.00000 2.96099 R22 2.78431 0.00000 0.00000 0.00000 0.00001 2.78432 R23 2.64057 -0.00000 0.00000 -0.00000 0.00000 2.64057 R24 2.63714 0.00000 -0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R27 2.64680 0.00000 0.00000 0.00000 0.00001 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57931 -0.00000 -0.00000 -0.00000 -0.00001 2.57930 R31 2.61879 0.00000 0.00001 -0.00000 0.00000 2.61880 R32 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04450 -0.00000 -0.00000 -0.00000 -0.00000 2.04450 R35 2.77748 0.00000 0.00000 0.00000 0.00000 2.77748 R36 2.64913 0.00000 -0.00000 0.00000 -0.00000 2.64913 R37 2.65026 0.00000 0.00000 0.00000 0.00000 2.65026 R38 2.62023 0.00000 -0.00000 0.00000 -0.00000 2.62022 R39 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R42 2.64969 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 -0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 A1 1.55084 -0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.89475 -0.00000 0.00001 -0.00000 0.00000 1.89476 A3 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 0.00000 -0.00000 2.10539 A7 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 A8 1.95762 0.00000 -0.00000 0.00000 -0.00000 1.95762 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12039 -0.00000 -0.00000 0.00000 -0.00000 2.12038 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 -0.00001 0.00000 -0.00000 2.21844 A14 2.13911 -0.00000 0.00000 -0.00000 -0.00000 2.13911 A15 1.93336 -0.00000 0.00000 -0.00001 -0.00001 1.93335 A16 1.87943 0.00000 0.00001 0.00000 0.00001 1.87943 A17 1.91885 0.00000 -0.00001 0.00001 -0.00000 1.91884 A18 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A19 1.88802 0.00000 -0.00001 0.00000 -0.00000 1.88802 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82903 -0.00000 0.00000 -0.00001 -0.00001 1.82903 A22 1.94809 -0.00000 0.00001 -0.00001 -0.00000 1.94809 A23 1.95997 0.00000 0.00001 -0.00000 0.00001 1.95998 A24 1.90294 0.00000 0.00001 0.00001 0.00002 1.90296 A25 1.95984 0.00000 0.00003 0.00001 0.00003 1.95987 A26 1.86490 -0.00000 -0.00006 0.00000 -0.00005 1.86485 A27 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A28 2.11680 0.00000 0.00000 0.00001 0.00001 2.11681 A29 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07605 A30 2.08075 0.00000 -0.00000 0.00000 0.00000 2.08075 A31 2.13029 -0.00000 -0.00000 -0.00001 -0.00001 2.13028 A32 2.06950 0.00000 0.00000 0.00000 0.00000 2.06951 A33 2.07048 0.00000 0.00000 -0.00000 0.00000 2.07048 A34 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 -0.00000 -0.00000 -0.00000 2.11962 A36 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A37 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A38 2.15328 0.00000 -0.00000 0.00000 -0.00000 2.15328 A39 2.13175 0.00000 -0.00000 -0.00000 -0.00001 2.13174 A40 2.06807 -0.00000 -0.00000 0.00000 -0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10104 0.00000 0.00000 0.00000 0.00001 2.10105 A43 2.22462 0.00000 -0.00000 0.00000 0.00000 2.22462 A44 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 A45 2.01019 -0.00000 0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19464 0.00000 -0.00000 0.00000 0.00000 2.19464 A48 2.12130 -0.00000 -0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 0.00000 -0.00000 0.00000 -0.00000 1.94707 A50 2.10349 0.00000 0.00001 0.00000 0.00001 2.10349 A51 2.23243 -0.00000 -0.00000 -0.00000 -0.00001 2.23242 A52 2.00319 0.00000 0.00001 -0.00000 0.00000 2.00319 A53 2.09234 0.00000 0.00000 0.00000 0.00001 2.09235 A54 2.18752 -0.00000 -0.00001 -0.00000 -0.00001 2.18751 A55 2.12276 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A56 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A58 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10441 0.00000 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-0.00197 D4 3.11989 -0.00000 -0.00002 -0.00002 -0.00003 3.11985 D5 -2.88486 -0.00000 -0.00005 0.00004 -0.00001 -2.88487 D6 -0.82767 0.00000 -0.00003 0.00004 0.00001 -0.82766 D7 1.26618 -0.00000 -0.00009 0.00004 -0.00005 1.26612 D8 0.00427 -0.00000 0.00001 -0.00003 -0.00002 0.00424 D9 3.13750 0.00000 -0.00001 0.00002 0.00002 3.13752 D10 -0.01258 -0.00000 0.00001 -0.00002 -0.00001 -0.01259 D11 3.12811 -0.00000 0.00000 0.00001 0.00001 3.12813 D12 -0.01319 -0.00000 0.00002 -0.00008 -0.00006 -0.01325 D13 -3.01655 -0.00000 0.00002 -0.00008 -0.00006 -3.01661 D14 0.00552 0.00000 -0.00002 0.00007 0.00005 0.00557 D15 -3.12787 0.00000 -0.00001 0.00002 0.00001 -3.12786 D16 0.01711 0.00000 -0.00002 0.00006 0.00005 0.01716 D17 -3.12363 0.00000 -0.00001 0.00003 0.00002 -3.12361 D18 3.00551 0.00000 -0.00002 0.00007 0.00005 3.00556 D19 -0.13522 0.00000 -0.00002 0.00004 0.00002 -0.13520 D20 1.73467 0.00000 -0.00004 0.00002 -0.00002 1.73465 D21 -0.37367 0.00000 -0.00005 0.00003 -0.00003 -0.37370 D22 -2.46272 0.00000 -0.00006 0.00002 -0.00003 -2.46275 D23 -1.23927 0.00000 -0.00004 0.00002 -0.00002 -1.23930 D24 2.93556 0.00000 -0.00005 0.00002 -0.00003 2.93553 D25 0.84652 -0.00000 -0.00005 0.00002 -0.00003 0.84649 D26 0.01221 -0.00000 0.00000 -0.00002 -0.00002 0.01219 D27 -3.07796 0.00000 0.00002 -0.00001 0.00001 -3.07795 D28 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D29 -3.13886 0.00000 0.00002 0.00001 0.00003 -3.13883 D30 1.20747 -0.00000 0.00000 -0.00002 -0.00002 1.20745 D31 -0.88022 0.00000 -0.00001 -0.00001 -0.00002 -0.88024 D32 -2.94348 0.00000 0.00004 -0.00003 0.00001 -2.94347 D33 -2.99560 -0.00000 0.00001 -0.00002 -0.00001 -2.99562 D34 1.19989 0.00000 -0.00000 -0.00001 -0.00001 1.19988 D35 -0.86337 0.00000 0.00005 -0.00003 0.00002 -0.86335 D36 -0.89674 -0.00000 0.00001 -0.00003 -0.00001 -0.89675 D37 -2.98443 0.00000 -0.00000 -0.00001 -0.00001 -2.98444 D38 1.23550 0.00000 0.00005 -0.00003 0.00002 1.23551 D39 -0.08947 0.00000 0.00004 0.00001 0.00004 -0.08942 D40 -3.11711 0.00000 0.00005 -0.00001 0.00004 -3.11708 D41 1.92280 -0.00000 0.00005 -0.00001 0.00005 1.92284 D42 -1.10485 -0.00000 0.00006 -0.00002 0.00004 -1.10481 D43 -2.23840 0.00000 0.00005 0.00001 0.00006 -2.23833 D44 1.01714 0.00000 0.00006 -0.00000 0.00006 1.01720 D45 0.12685 0.00000 -0.00008 0.00003 -0.00004 0.12680 D46 -3.00781 0.00000 -0.00002 0.00002 -0.00000 -3.00781 D47 -1.92918 0.00000 -0.00011 0.00004 -0.00007 -1.92925 D48 1.21935 0.00000 -0.00006 0.00003 -0.00002 1.21933 D49 2.26839 -0.00000 -0.00010 0.00002 -0.00008 2.26831 D50 -0.86627 -0.00000 -0.00005 0.00001 -0.00003 -0.86630 D51 -3.05762 -0.00000 0.00002 -0.00001 0.00001 -3.05761 D52 0.00476 0.00000 -0.00000 0.00000 -0.00000 0.00476 D53 -0.02730 0.00000 0.00001 0.00001 0.00002 -0.02728 D54 3.03509 0.00000 -0.00001 0.00002 0.00000 3.03509 D55 0.02793 -0.00000 0.00000 -0.00001 -0.00001 0.02793 D56 3.10926 0.00000 -0.00002 0.00002 0.00000 3.10926 D57 -3.00027 -0.00000 0.00001 -0.00003 -0.00001 -3.00029 D58 0.08105 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0.00001 -0.00000 3.13325 D77 -3.11052 0.00000 0.00002 0.00001 0.00003 -3.11049 D78 0.01325 -0.00000 0.00000 -0.00000 0.00000 0.01325 D79 -2.97032 0.00000 0.00017 0.00005 0.00023 -2.97009 D80 0.16935 0.00000 0.00018 0.00005 0.00023 0.16958 D81 0.18995 0.00000 0.00019 0.00007 0.00026 0.19020 D82 -2.95357 0.00000 0.00019 0.00006 0.00026 -2.95331 D83 -3.13659 0.00000 0.00001 0.00000 0.00001 -3.13657 D84 0.01993 0.00000 0.00002 0.00001 0.00003 0.01996 D85 0.00693 0.00000 0.00001 0.00000 0.00001 0.00694 D86 -3.11974 0.00000 0.00002 0.00001 0.00003 -3.11971 D87 3.13696 -0.00000 -0.00001 -0.00000 -0.00001 3.13695 D88 -0.00300 -0.00000 -0.00001 -0.00000 -0.00001 -0.00301 D89 -0.00651 -0.00000 -0.00001 -0.00000 -0.00001 -0.00652 D90 3.13672 -0.00000 -0.00001 -0.00000 -0.00001 3.13671 D91 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D92 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D93 3.12450 -0.00000 -0.00001 -0.00000 -0.00002 3.12448 D94 -0.01189 -0.00000 -0.00001 -0.00000 -0.00001 -0.01191 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00001 -0.00257 D96 3.14150 -0.00000 -0.00000 -0.00000 -0.00001 3.14150 D97 3.13387 -0.00000 -0.00001 -0.00000 -0.00001 3.13385 D98 -0.00525 -0.00000 -0.00001 -0.00000 -0.00001 -0.00526 D99 0.00298 0.00000 0.00000 0.00000 0.00001 0.00299 D100 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14025 D101 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D104 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13834 0.00000 0.00000 0.00000 0.00001 -3.13833 D106 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001063 0.000006 NO RMS Displacement 0.000201 0.000004 NO Predicted change in Energy=-9.610773D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189417 5.321885 7.766846 2 9 0 -0.088173 7.408089 1.301706 3 9 0 3.020011 10.138261 4.854955 4 8 0 2.705261 5.902170 5.079846 5 1 0 1.752843 5.741350 5.042775 6 7 0 4.798153 6.207931 1.522469 7 7 0 4.794702 8.213986 2.571920 8 7 0 4.682266 7.207111 3.466357 9 7 0 1.889432 7.703676 8.785128 10 7 0 -0.107599 9.176387 15.968839 11 6 0 4.864676 7.562449 1.426121 12 6 0 4.673556 6.023150 2.822004 13 6 0 4.423249 7.484658 4.852943 14 6 0 2.922698 7.294588 5.179701 15 6 0 2.067524 8.088817 4.134224 16 6 0 1.310872 7.388229 3.191256 17 6 0 0.634874 8.094320 2.204264 18 6 0 0.635600 9.494692 2.177187 19 6 0 1.424053 10.148473 3.094579 20 6 0 2.149055 9.478566 4.037220 21 6 0 2.569107 7.821698 6.509375 22 6 0 2.207861 7.097563 7.634360 23 6 0 1.755163 5.482008 9.397801 24 6 0 1.646230 6.824110 9.770716 25 6 0 1.277008 7.307301 11.108795 26 6 0 1.213262 6.443056 12.210712 27 6 0 0.856826 6.919781 13.463008 28 6 0 0.560126 8.279690 13.629572 29 6 0 0.626605 9.153985 12.535388 30 6 0 0.983503 8.666976 11.287751 31 6 0 0.192012 8.775006 14.919605 32 1 0 4.975130 8.084188 0.485613 33 1 0 4.575167 5.080656 3.339457 34 1 0 1.290866 6.305426 3.159669 35 1 0 -0.025675 10.008953 1.480883 36 1 0 2.582219 8.898408 6.638364 37 1 0 1.580427 4.606147 10.008417 38 1 0 1.455584 5.390706 12.101702 39 1 0 0.810633 6.249474 14.315004 40 1 0 0.396945 10.205846 12.671148 41 1 0 1.038628 9.332691 10.433082 42 1 0 4.726267 8.511485 5.046664 43 1 0 4.998635 6.802060 5.483570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165032 0.000000 3 F 5.689154 5.453460 0.000000 4 O 2.796925 4.934106 4.253717 0.000000 5 H 2.790539 4.490318 4.579718 0.966611 0.000000 6 N 6.825161 5.036398 5.451123 4.138674 4.678052 7 N 6.491456 5.109343 3.473414 3.999994 4.633785 8 N 5.316255 5.242442 3.644576 2.866141 3.635253 9 N 2.607646 7.745960 4.759378 4.200013 4.227835 10 N 9.349127 14.773356 11.585577 11.713362 11.603431 11 C 7.237536 4.956815 4.668457 4.557335 5.106867 12 C 5.578009 5.186851 4.878651 2.997778 3.679919 13 C 4.261269 5.741957 3.001781 2.346750 3.194718 14 C 3.335052 4.910913 2.863810 1.412826 1.949322 15 C 4.568010 3.624028 2.372110 2.466239 2.536749 16 C 5.096826 2.351196 3.640292 2.778392 2.517076 17 C 6.406662 1.344738 4.110077 4.166653 3.852723 18 C 7.146394 2.375758 3.642806 5.061140 4.852567 19 C 6.761051 3.607066 2.376155 4.859411 4.829732 20 C 5.584777 4.095742 1.364717 3.766569 3.890361 21 C 2.823908 5.861060 2.882167 2.397223 2.673022 22 C 1.780709 6.743197 4.198872 2.863898 2.960180 23 C 1.695356 8.523757 6.627065 4.441167 4.362742 24 C 2.562661 8.664486 6.085687 4.896507 4.851511 25 C 3.992868 9.902165 7.082579 6.353151 6.282931 26 C 4.685921 11.028664 8.427696 7.305332 7.222386 27 C 6.064267 12.207732 9.441216 8.644631 8.549378 28 C 6.765705 12.375632 9.300496 9.129733 9.033207 29 C 6.313982 11.390991 8.104706 8.395250 8.309858 30 C 5.004062 10.121975 6.906006 7.010469 6.939084 31 C 8.189972 13.689198 10.542923 10.554168 10.449451 32 H 8.270844 5.173021 5.208920 5.569603 6.053077 33 H 5.035054 5.596080 5.504054 2.683354 3.362041 34 H 4.795917 2.563131 4.533714 2.418720 2.019330 35 H 8.147917 2.607777 4.547228 6.105424 5.836320 36 H 3.770846 6.150769 2.215727 3.379579 3.633288 37 H 2.430595 9.297414 7.696419 5.218787 5.096666 38 H 4.397070 11.094725 8.803525 7.150507 7.073879 39 H 6.755726 13.095654 10.464059 9.433895 9.333819 40 H 7.149701 11.718660 8.244873 9.026507 8.942162 41 H 4.951736 9.399777 5.974138 6.572920 6.516383 42 H 4.899851 6.198470 2.365262 3.300620 4.063855 43 H 3.911006 6.612932 3.929421 2.496469 3.443047 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188720 1.351465 0.000000 9 N 7.965182 6.877860 6.027920 0.000000 10 N 15.542708 14.298119 13.532661 7.600179 0.000000 11 C 1.359569 1.319944 2.078967 7.938955 15.453769 12 C 1.318507 2.208389 1.347973 6.792228 14.340211 13 C 3.586453 2.423420 1.437617 4.682977 12.122445 14 C 4.251294 3.339194 2.457494 3.772810 11.363511 15 C 4.220822 3.145467 2.839072 4.670220 12.081891 16 C 4.042164 3.633528 3.387444 5.632552 12.979838 17 C 4.621278 4.177759 4.331444 6.710759 13.826991 18 C 5.343997 4.369686 4.823950 6.960224 13.815330 19 C 5.420698 3.921313 4.405200 6.210955 13.001442 20 C 4.902933 3.278066 3.450007 5.075458 12.146907 21 C 5.695799 4.539902 3.755411 2.378011 9.923780 22 C 6.697483 5.793656 4.848394 1.339043 8.896427 23 C 8.473938 7.955825 6.835637 2.308507 7.765105 24 C 8.851434 7.979179 7.007792 1.343193 6.857540 25 C 10.271550 9.277634 8.367358 2.435489 5.388010 26 C 11.275872 10.434041 9.438300 3.712277 4.831076 27 C 12.594335 11.653224 10.707454 4.854207 3.507360 28 C 12.993653 11.840929 11.019682 5.056430 2.592700 29 C 12.139417 10.841002 10.123538 4.214568 3.511146 30 C 10.768435 9.523452 8.774181 2.830508 4.833487 31 C 14.397558 13.189572 12.401514 6.454517 1.162655 32 H 2.150984 2.098113 3.120876 8.862746 16.332707 33 H 2.149864 3.233429 2.132928 6.614283 14.078516 34 H 3.871821 4.032979 3.522597 5.827450 13.201248 35 H 6.141565 5.258166 5.827275 7.895184 14.512090 36 H 6.190429 4.679688 4.163209 2.552633 9.714431 37 H 9.215790 8.868458 7.693176 3.344638 7.698257 38 H 11.124783 10.485102 9.395743 4.066659 5.632910 39 H 13.399664 12.555163 11.558535 5.818766 3.484988 40 H 12.635150 11.193846 10.587000 4.856905 3.491292 41 H 10.163522 8.783932 8.144289 2.468463 5.655340 42 H 4.210877 2.493501 2.049560 4.761964 11.962536 43 H 4.010424 3.242349 2.081658 4.623888 11.901762 11 12 13 14 15 11 C 0.000000 12 C 2.086734 0.000000 13 C 3.456012 2.514632 0.000000 14 C 4.234665 3.200124 1.547434 0.000000 15 C 3.928733 3.574956 2.535943 1.566890 0.000000 16 C 3.971848 3.647936 3.529503 2.561379 1.397331 17 C 4.333546 4.580645 4.662508 3.837569 2.403594 18 C 4.709856 5.363999 5.054324 4.368794 2.803013 19 C 4.616185 5.258504 4.379833 3.839054 2.395225 20 C 4.226575 4.448568 3.132575 2.583321 1.395513 21 C 5.583576 4.610877 2.509024 1.473399 2.442188 22 C 6.768827 5.512966 3.576879 2.564208 3.640499 23 C 8.805964 7.214636 5.637821 4.737188 5.882030 24 C 8.974175 7.621735 5.686181 4.788334 5.791979 25 C 10.329116 9.047458 7.004711 6.153261 7.062601 26 C 11.440860 10.014879 8.094796 7.285767 8.286613 27 C 12.702855 11.340297 9.336577 8.545261 9.479380 28 C 12.960239 11.782012 9.622110 8.829071 9.616149 29 C 11.996252 10.978606 8.730471 7.926887 8.590134 30 C 10.655291 9.605997 7.391649 6.553793 7.258258 31 C 14.331022 13.191244 10.995728 10.223210 10.968721 32 H 1.081187 3.130103 4.442700 5.183667 4.665464 33 H 3.147056 1.079691 2.844810 3.319435 3.996118 34 H 4.166223 3.411201 3.750945 2.778821 2.175647 35 H 5.468447 6.306188 6.126645 5.453616 3.886981 36 H 5.844816 5.215880 2.928448 2.194507 2.681616 37 H 9.653073 7.951093 6.553348 5.687346 6.846342 38 H 11.415183 9.842161 8.107785 7.327434 8.434156 39 H 13.575067 12.126930 10.203296 9.434343 10.421671 40 H 12.385427 11.523454 9.205451 8.424763 8.952750 41 H 9.944735 9.060589 6.782981 5.941515 6.502420 42 H 3.745418 3.338219 1.087989 2.179771 2.842554 43 H 4.130257 2.792187 1.093023 2.155095 3.473887 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433416 1.400634 0.000000 19 C 2.764255 2.373817 1.375025 0.000000 20 C 2.405766 2.751110 2.398026 1.364909 0.000000 21 C 3.575047 4.727533 5.030428 4.287875 3.005529 22 C 4.542053 5.740537 6.164330 5.525579 4.314169 23 C 6.507862 7.734740 8.336205 7.849595 6.698019 24 C 6.612109 7.738700 8.112648 7.461338 6.338135 25 C 7.918025 8.962278 9.217902 8.504208 7.448627 26 C 9.069370 10.158259 10.503228 9.842685 8.769037 27 C 10.292448 11.322019 11.577947 10.874306 9.852041 28 C 10.503178 11.427056 11.516902 10.734282 9.796694 29 C 9.534092 10.385331 10.363807 9.526480 8.639565 30 C 8.203389 9.108195 9.154699 8.337685 7.388328 31 C 11.862932 12.741247 12.770432 11.968107 11.079320 32 H 4.607781 4.668156 4.866463 4.866017 4.748146 33 H 4.000310 5.088884 6.029492 5.972626 5.070947 34 H 1.083448 2.131494 3.400891 3.845905 3.402264 35 H 3.402929 2.150679 1.089306 2.173750 3.397884 36 H 3.972344 4.909171 4.903772 3.932229 2.700031 37 H 7.367925 8.600362 9.280018 8.862449 7.727807 38 H 9.132748 10.292831 10.770843 10.186541 9.067931 39 H 11.193067 12.251709 12.565375 11.894386 10.855931 40 H 9.931897 10.680394 10.520737 9.631663 8.839884 41 H 7.503272 8.331268 8.267314 7.393760 6.493180 42 H 4.045883 4.999277 5.092559 4.170731 2.931936 43 H 4.381540 5.609474 6.100697 5.448248 4.168419 21 22 23 24 25 21 C 0.000000 22 C 1.385807 0.000000 23 C 3.805215 2.434066 0.000000 24 C 3.533162 2.225808 1.397200 0.000000 25 C 4.805080 3.603079 2.547121 1.469780 0.000000 26 C 6.020317 4.728700 3.021545 2.507238 1.401858 27 C 7.217920 5.985820 4.404555 3.776947 2.422610 28 C 7.412352 6.328903 5.211815 4.264868 2.795313 29 C 6.470019 5.545207 4.959991 3.756509 2.422485 30 C 5.105048 4.160453 3.783039 2.477247 1.402457 31 C 8.791550 7.742884 6.616463 5.694892 4.225357 32 H 6.491806 7.728893 9.826832 9.943968 11.275267 33 H 4.646070 5.302664 6.694554 7.278695 8.729171 34 H 3.892751 4.635862 6.309349 6.640878 8.012025 35 H 6.066524 7.164506 9.292050 9.036582 10.084275 36 H 1.084488 2.091697 4.468814 3.871746 4.921377 37 H 4.853921 3.498138 1.081904 2.231635 2.932427 38 H 6.198691 4.841118 2.721978 2.743080 2.165892 39 H 8.154260 6.877681 5.065572 4.656069 3.408265 40 H 6.954848 6.189513 5.905438 4.627025 3.408375 41 H 4.474477 3.767724 4.051294 2.664748 2.148399 42 H 2.696047 3.877850 6.077630 5.886470 7.077915 43 H 2.827462 3.535766 5.252034 5.442310 6.763796 26 27 28 29 30 26 C 0.000000 27 C 1.386563 0.000000 28 C 2.411011 1.401829 0.000000 29 C 2.792619 2.430051 1.402159 0.000000 30 C 2.418774 2.792934 2.411092 1.386057 0.000000 31 C 3.717397 2.450614 1.430046 2.452954 3.718668 32 H 12.422677 13.664883 13.867016 12.855007 11.530780 33 H 9.584243 10.940509 11.499602 10.805013 9.430648 34 H 9.052422 10.330760 10.679446 9.821387 8.469775 35 H 11.374525 12.405366 12.285119 11.106688 9.949573 36 H 6.241303 7.312162 7.304017 6.218090 4.922017 37 H 2.891220 4.220273 5.258203 5.289442 4.299226 38 H 1.085376 2.133011 3.388577 3.877829 3.408712 39 H 2.151192 1.085054 2.157393 3.411316 3.877945 40 H 3.877753 3.411269 2.157610 1.085167 2.150805 41 H 3.397125 3.877581 3.399312 2.149742 1.084746 42 H 8.242766 9.398986 9.543415 8.561602 7.278985 43 H 7.727379 8.991100 9.393674 8.624056 7.299844 31 32 33 34 35 31 C 0.000000 32 H 15.221549 0.000000 33 H 12.921304 4.162402 0.000000 34 H 12.066582 4.887573 3.509846 0.000000 35 H 13.497009 5.450076 6.993579 4.274074 0.000000 36 H 8.620167 6.651715 5.424929 4.526860 5.885068 37 H 6.589905 10.691331 7.325889 7.062346 10.221972 38 H 4.581558 12.432842 9.306174 8.990205 11.675792 39 H 2.669559 14.558889 11.661925 11.165806 13.399542 40 H 2.672987 13.188953 11.437027 10.318944 11.199974 41 H 4.599637 10.770652 8.994800 7.882290 9.040572 42 H 10.867561 4.587777 3.835097 4.497714 6.126839 43 H 10.771950 5.159842 2.782045 4.403943 7.179788 36 37 38 39 40 36 H 0.000000 37 H 5.548364 0.000000 38 H 6.589487 2.238965 0.000000 39 H 8.311809 4.673307 2.460111 0.000000 40 H 6.548229 6.312480 4.962918 4.304216 0.000000 41 H 4.119607 4.776411 4.300859 4.962612 2.486584 42 H 2.698177 7.054570 8.379152 10.312662 8.930098 43 H 3.401072 6.081153 7.638377 9.789736 9.188177 41 42 43 41 H 0.000000 42 H 6.579252 0.000000 43 H 6.825205 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406205 0.0578814 0.0550410 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4822262743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4372930354 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000139 0.000096 -0.000047 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3286 233. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.82D-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 -0.000000955 -0.000001511 0.000000546 2 9 0.000000253 -0.000000099 0.000000537 3 9 -0.000000224 -0.000000004 0.000000650 4 8 -0.000001451 -0.000004643 0.000000001 5 1 0.000001818 0.000000371 0.000000549 6 7 0.000001261 0.000000276 -0.000000924 7 7 0.000006018 0.000000549 -0.000000115 8 7 -0.000006959 -0.000000099 -0.000002449 9 7 0.000001015 0.000000517 -0.000000055 10 7 0.000000866 -0.000000396 0.000000778 11 6 -0.000005341 0.000002555 -0.000000631 12 6 0.000003497 0.000000168 0.000001467 13 6 -0.000000579 -0.000001756 0.000001174 14 6 -0.000001787 0.000009901 -0.000002363 15 6 0.000002503 -0.000005354 0.000003228 16 6 -0.000000050 0.000002039 -0.000001690 17 6 -0.000002061 -0.000002025 -0.000000287 18 6 -0.000001246 0.000001692 0.000000857 19 6 0.000000254 -0.000001678 0.000000594 20 6 -0.000002346 0.000001644 -0.000001640 21 6 -0.000000592 -0.000002224 -0.000000468 22 6 0.000001951 0.000002084 -0.000000198 23 6 0.000001744 -0.000000007 -0.000001759 24 6 -0.000000467 0.000000220 0.000002020 25 6 0.000000182 -0.000000177 0.000000043 26 6 0.000001675 -0.000000796 -0.000001252 27 6 0.000000275 0.000000652 0.000001557 28 6 0.000001180 -0.000001142 -0.000000211 29 6 0.000000028 0.000000476 0.000000730 30 6 0.000000177 -0.000001609 -0.000000619 31 6 0.000000050 -0.000000743 -0.000000095 32 1 -0.000000831 0.000000787 -0.000000482 33 1 -0.000000589 0.000000907 0.000000379 34 1 -0.000000400 -0.000000098 0.000000516 35 1 -0.000001283 -0.000000943 0.000000208 36 1 -0.000001129 0.000000410 -0.000000257 37 1 0.000000757 -0.000000488 0.000000425 38 1 0.000001331 -0.000000157 -0.000000041 39 1 0.000001187 -0.000000305 0.000000022 40 1 0.000000118 -0.000000691 0.000000275 41 1 0.000000035 -0.000000185 -0.000000005 42 1 -0.000000284 0.000000593 -0.000000885 43 1 0.000000400 0.000001291 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009901 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004238 RMS 0.000000721 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= -8.53D-10 DEPred=-9.61D-10 R= 8.87D-01 Trust test= 8.87D-01 RLast= 5.76D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00110 0.00473 0.00561 0.00945 0.01126 Eigenvalues --- 0.01345 0.01517 0.01588 0.01629 0.01793 Eigenvalues --- 0.01825 0.01843 0.02020 0.02051 0.02062 Eigenvalues --- 0.02110 0.02124 0.02133 0.02165 0.02166 Eigenvalues --- 0.02167 0.02195 0.02200 0.02202 0.02216 Eigenvalues --- 0.02302 0.02338 0.02396 0.02423 0.02464 Eigenvalues --- 0.02492 0.02537 0.03386 0.04294 0.05369 Eigenvalues --- 0.05402 0.05632 0.06338 0.06537 0.07265 Eigenvalues --- 0.08188 0.08210 0.09321 0.12717 0.14091 Eigenvalues --- 0.15670 0.15718 0.15932 0.15979 0.16000 Eigenvalues --- 0.16002 0.16009 0.16025 0.16049 0.16249 Eigenvalues --- 0.16289 0.17119 0.19713 0.22004 0.22187 Eigenvalues --- 0.22986 0.23079 0.23544 0.23634 0.23883 Eigenvalues --- 0.24030 0.24586 0.24700 0.24920 0.24969 Eigenvalues --- 0.25023 0.25122 0.25899 0.26186 0.26671 Eigenvalues --- 0.27269 0.28370 0.30708 0.34199 0.34412 Eigenvalues --- 0.34667 0.34801 0.34895 0.35146 0.35277 Eigenvalues --- 0.35306 0.35336 0.35413 0.35528 0.35734 Eigenvalues --- 0.35864 0.35961 0.36252 0.36968 0.40414 Eigenvalues --- 0.40754 0.41265 0.41450 0.41831 0.42319 Eigenvalues --- 0.43259 0.43781 0.44654 0.45389 0.45733 Eigenvalues --- 0.45970 0.46493 0.46704 0.47398 0.48356 Eigenvalues --- 0.50055 0.50530 0.51580 0.52291 0.52867 Eigenvalues --- 0.53865 0.53995 0.54907 0.56053 0.56954 Eigenvalues --- 0.60652 0.68594 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.51366042D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09679521D-03 Quartic linear search produced a step of -0.13380. Iteration 1 RMS(Cart)= 0.00010282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36505 0.00000 -0.00000 0.00001 0.00001 3.36506 R2 3.20376 -0.00000 -0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00001 -0.00000 2.54118 R4 2.57894 0.00000 -0.00000 0.00001 0.00001 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66985 0.00000 -0.00000 0.00001 0.00001 2.66986 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49162 0.00000 0.00000 -0.00000 -0.00000 2.49161 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 0.00000 2.71670 R13 2.53042 0.00000 0.00000 -0.00000 -0.00000 2.53042 R14 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00001 -0.00001 2.92422 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96099 -0.00000 -0.00000 -0.00001 -0.00001 2.96098 R22 2.78432 -0.00000 -0.00000 0.00000 0.00000 2.78432 R23 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 -0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00001 0.00001 2.64682 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00001 -0.00000 2.57930 R31 2.61880 -0.00000 -0.00000 0.00000 -0.00000 2.61880 R32 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04450 0.00000 0.00000 -0.00000 -0.00000 2.04450 R35 2.77748 -0.00000 -0.00000 0.00000 0.00000 2.77748 R36 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R37 2.65026 -0.00000 -0.00000 0.00000 0.00000 2.65026 R38 2.62022 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R40 2.64907 -0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 -0.00000 -0.00000 2.70239 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89476 -0.00000 -0.00000 -0.00000 -0.00000 1.89476 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25165 -0.00000 -0.00000 0.00001 0.00001 2.25165 A8 1.95762 -0.00000 0.00000 -0.00000 -0.00000 1.95762 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15007 0.00000 -0.00000 0.00000 0.00000 2.15007 A11 2.12038 0.00000 0.00000 -0.00000 -0.00000 2.12038 A12 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A13 2.21844 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13911 -0.00000 0.00000 -0.00000 -0.00000 2.13911 A15 1.93335 0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87943 -0.00000 -0.00000 -0.00000 -0.00000 1.87943 A17 1.91884 0.00000 0.00000 0.00000 0.00000 1.91885 A18 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A19 1.88802 -0.00000 0.00000 0.00000 0.00000 1.88802 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82903 -0.00000 0.00000 -0.00001 -0.00001 1.82902 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95998 -0.00000 -0.00000 -0.00000 -0.00000 1.95998 A24 1.90296 -0.00000 -0.00000 0.00001 0.00001 1.90297 A25 1.95987 -0.00000 -0.00000 0.00002 0.00001 1.95988 A26 1.86485 0.00000 0.00001 -0.00002 -0.00002 1.86483 A27 2.08480 0.00000 0.00000 0.00001 0.00001 2.08481 A28 2.11681 -0.00000 -0.00000 0.00000 0.00000 2.11681 A29 2.07605 -0.00000 0.00000 -0.00001 -0.00001 2.07605 A30 2.08075 0.00000 -0.00000 0.00000 0.00000 2.08076 A31 2.13028 -0.00000 0.00000 -0.00001 -0.00000 2.13028 A32 2.06951 -0.00000 -0.00000 0.00000 0.00000 2.06951 A33 2.07048 0.00000 -0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11962 -0.00000 0.00000 -0.00000 -0.00000 2.11962 A36 2.05192 -0.00000 -0.00000 0.00000 0.00000 2.05193 A37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A38 2.15328 0.00000 0.00000 0.00000 0.00000 2.15328 A39 2.13174 0.00000 0.00000 -0.00000 -0.00000 2.13174 A40 2.06807 -0.00000 0.00000 -0.00001 -0.00001 2.06806 A41 2.11246 0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 -0.00000 0.00001 0.00001 2.10106 A43 2.22462 0.00000 -0.00000 -0.00000 -0.00000 2.22461 A44 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04837 A45 2.01018 -0.00000 0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19464 -0.00000 -0.00000 -0.00000 -0.00000 2.19464 A48 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10349 -0.00000 -0.00000 0.00000 0.00000 2.10350 A51 2.23242 -0.00000 0.00000 -0.00001 -0.00001 2.23242 A52 2.00319 -0.00000 -0.00000 0.00000 0.00000 2.00320 A53 2.09235 0.00000 -0.00000 0.00001 0.00000 2.09235 A54 2.18751 -0.00000 0.00000 -0.00001 -0.00001 2.18750 A55 2.12275 -0.00000 0.00000 -0.00000 -0.00000 2.12275 A56 2.07998 -0.00000 -0.00000 0.00000 0.00000 2.07998 A57 2.08045 0.00000 -0.00000 0.00000 0.00000 2.08045 A58 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10440 -0.00000 0.00000 -0.00000 -0.00000 2.10440 A60 2.07311 0.00000 -0.00000 0.00000 0.00000 2.07312 A61 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A62 2.10333 0.00000 -0.00000 0.00000 0.00000 2.10333 A63 2.09091 0.00000 -0.00000 0.00000 0.00000 2.09091 A64 2.09686 0.00000 -0.00000 0.00000 0.00000 2.09686 A65 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10329 0.00000 -0.00000 0.00000 0.00000 2.10329 A70 2.10527 0.00000 0.00000 -0.00000 -0.00000 2.10527 A71 2.07580 -0.00000 -0.00000 0.00000 0.00000 2.07580 A72 2.10211 -0.00000 -0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14108 0.00000 0.00000 -0.00000 0.00000 3.14108 D1 -0.00578 -0.00000 -0.00000 -0.00001 -0.00002 -0.00579 D2 3.08178 -0.00000 0.00000 -0.00002 -0.00002 3.08176 D3 -0.00197 0.00000 0.00000 0.00001 0.00001 -0.00195 D4 3.11985 0.00000 0.00000 -0.00002 -0.00001 3.11984 D5 -2.88487 -0.00000 0.00000 -0.00001 -0.00001 -2.88488 D6 -0.82766 -0.00000 -0.00000 0.00000 -0.00000 -0.82766 D7 1.26612 0.00000 0.00001 -0.00003 -0.00002 1.26610 D8 0.00424 0.00000 0.00000 0.00003 0.00003 0.00428 D9 3.13752 -0.00000 -0.00000 -0.00001 -0.00001 3.13751 D10 -0.01259 0.00000 0.00000 -0.00000 0.00000 -0.01259 D11 3.12813 -0.00000 -0.00000 -0.00002 -0.00002 3.12810 D12 -0.01325 0.00000 0.00001 0.00004 0.00005 -0.01320 D13 -3.01661 0.00000 0.00001 -0.00001 -0.00000 -3.01661 D14 0.00557 -0.00000 -0.00001 -0.00005 -0.00005 0.00552 D15 -3.12786 -0.00000 -0.00000 -0.00001 -0.00001 -3.12787 D16 0.01716 -0.00000 -0.00001 -0.00003 -0.00003 0.01712 D17 -3.12361 -0.00000 -0.00000 -0.00001 -0.00001 -3.12362 D18 3.00556 -0.00000 -0.00001 0.00003 0.00003 3.00559 D19 -0.13520 0.00000 -0.00000 0.00005 0.00005 -0.13515 D20 1.73465 0.00000 0.00000 0.00003 0.00004 1.73469 D21 -0.37370 0.00000 0.00000 0.00003 0.00004 -0.37366 D22 -2.46275 0.00000 0.00000 0.00004 0.00004 -2.46271 D23 -1.23930 -0.00000 0.00000 -0.00003 -0.00003 -1.23932 D24 2.93553 -0.00000 0.00000 -0.00003 -0.00003 2.93551 D25 0.84649 -0.00000 0.00000 -0.00003 -0.00003 0.84646 D26 0.01219 0.00000 0.00000 0.00001 0.00001 0.01220 D27 -3.07795 0.00000 -0.00000 0.00002 0.00002 -3.07793 D28 -0.01404 0.00000 0.00000 -0.00000 -0.00000 -0.01404 D29 -3.13883 -0.00000 -0.00000 0.00001 0.00001 -3.13883 D30 1.20745 0.00000 0.00000 0.00000 0.00000 1.20745 D31 -0.88024 0.00000 0.00000 -0.00001 -0.00000 -0.88024 D32 -2.94347 -0.00000 -0.00000 0.00000 0.00000 -2.94347 D33 -2.99562 0.00000 0.00000 -0.00000 0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 -0.00001 -0.00001 1.19987 D35 -0.86335 -0.00000 -0.00000 0.00000 -0.00000 -0.86335 D36 -0.89675 0.00000 0.00000 -0.00000 -0.00000 -0.89675 D37 -2.98444 -0.00000 0.00000 -0.00001 -0.00001 -2.98445 D38 1.23551 -0.00000 -0.00000 0.00000 -0.00000 1.23551 D39 -0.08942 -0.00000 -0.00001 0.00002 0.00001 -0.08941 D40 -3.11708 -0.00000 -0.00001 0.00002 0.00001 -3.11707 D41 1.92284 -0.00000 -0.00001 0.00002 0.00001 1.92286 D42 -1.10481 -0.00000 -0.00001 0.00002 0.00001 -1.10480 D43 -2.23833 -0.00000 -0.00001 0.00003 0.00002 -2.23831 D44 1.01720 -0.00000 -0.00001 0.00003 0.00002 1.01722 D45 0.12680 -0.00000 0.00001 -0.00001 -0.00000 0.12680 D46 -3.00781 -0.00000 0.00000 0.00001 0.00001 -3.00780 D47 -1.92925 0.00000 0.00001 -0.00001 -0.00000 -1.92925 D48 1.21933 0.00000 0.00000 0.00000 0.00001 1.21933 D49 2.26831 0.00000 0.00001 -0.00002 -0.00001 2.26830 D50 -0.86630 0.00000 0.00000 -0.00001 -0.00000 -0.86630 D51 -3.05761 -0.00000 -0.00000 -0.00000 -0.00000 -3.05761 D52 0.00476 0.00000 0.00000 0.00000 0.00000 0.00477 D53 -0.02728 -0.00000 -0.00000 0.00000 -0.00000 -0.02728 D54 3.03509 0.00000 -0.00000 0.00000 0.00000 3.03509 D55 0.02793 0.00000 0.00000 -0.00000 -0.00000 0.02793 D56 3.10926 0.00000 -0.00000 0.00000 0.00000 3.10926 D57 -3.00029 -0.00000 0.00000 -0.00001 -0.00000 -3.00029 D58 0.08104 0.00000 0.00000 0.00000 0.00000 0.08105 D59 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D60 -0.06173 0.00000 0.00000 -0.00001 -0.00001 -0.06173 D61 0.07479 -0.00000 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0.00017 0.00014 -2.96995 D80 0.16958 0.00000 -0.00003 0.00017 0.00014 0.16972 D81 0.19020 0.00000 -0.00003 0.00019 0.00015 0.19035 D82 -2.95331 0.00000 -0.00003 0.00018 0.00015 -2.95316 D83 -3.13657 0.00000 -0.00000 0.00001 0.00000 -3.13657 D84 0.01996 0.00000 -0.00000 0.00002 0.00002 0.01997 D85 0.00694 0.00000 -0.00000 0.00001 0.00001 0.00695 D86 -3.11971 0.00000 -0.00000 0.00002 0.00002 -3.11969 D87 3.13695 0.00000 0.00000 -0.00001 -0.00000 3.13694 D88 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D89 -0.00652 -0.00000 0.00000 -0.00001 -0.00001 -0.00653 D90 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D91 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13883 0.00000 -0.00000 0.00000 0.00000 -3.13882 D93 3.12448 -0.00000 0.00000 -0.00002 -0.00001 3.12447 D94 -0.01191 -0.00000 0.00000 -0.00001 -0.00001 -0.01192 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D97 3.13385 -0.00000 0.00000 -0.00001 -0.00001 3.13385 D98 -0.00526 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D99 0.00299 0.00000 -0.00000 0.00000 0.00000 0.00299 D100 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D101 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D102 -0.00114 0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00161 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13833 0.00000 -0.00000 0.00000 0.00000 -3.13833 D106 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000614 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-5.883397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189398 5.321891 7.766833 2 9 0 -0.088249 7.408186 1.301779 3 9 0 3.020123 10.138248 4.854948 4 8 0 2.705244 5.902167 5.079845 5 1 0 1.752824 5.741371 5.042793 6 7 0 4.798149 6.207872 1.522450 7 7 0 4.794761 8.213926 2.571904 8 7 0 4.682260 7.207053 3.466336 9 7 0 1.889441 7.703689 8.785119 10 7 0 -0.107663 9.176359 15.968824 11 6 0 4.864693 7.562390 1.426102 12 6 0 4.673540 6.023092 2.821983 13 6 0 4.423266 7.484610 4.852925 14 6 0 2.922716 7.294586 5.179695 15 6 0 2.067546 8.088837 4.134240 16 6 0 1.310844 7.388277 3.191291 17 6 0 0.634845 8.094390 2.204315 18 6 0 0.635616 9.494766 2.177243 19 6 0 1.424120 10.148519 3.094610 20 6 0 2.149122 9.478583 4.037229 21 6 0 2.569136 7.821704 6.509371 22 6 0 2.207867 7.097574 7.634351 23 6 0 1.755162 5.482021 9.397794 24 6 0 1.646235 6.824124 9.770707 25 6 0 1.277006 7.307310 11.108786 26 6 0 1.213424 6.443090 12.210733 27 6 0 0.856972 6.919807 13.463027 28 6 0 0.560095 8.279682 13.629559 29 6 0 0.626416 9.153953 12.535346 30 6 0 0.983330 8.666952 11.287710 31 6 0 0.191962 8.774987 14.919590 32 1 0 4.975169 8.084128 0.485597 33 1 0 4.575114 5.080603 3.339435 34 1 0 1.290797 6.305475 3.159708 35 1 0 -0.025668 10.009048 1.480965 36 1 0 2.582266 8.898414 6.638362 37 1 0 1.580408 4.606165 10.008411 38 1 0 1.455896 5.390774 12.101746 39 1 0 0.810908 6.249523 14.315047 40 1 0 0.396620 10.205787 12.671082 41 1 0 1.038334 9.332647 10.433019 42 1 0 4.726317 8.511427 5.046640 43 1 0 4.998638 6.801998 5.483548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165000 0.000000 3 F 5.689154 5.453460 0.000000 4 O 2.796913 4.934114 4.253717 0.000000 5 H 2.790511 4.490325 4.579723 0.966609 0.000000 6 N 6.825165 5.036500 5.451126 4.138692 4.678082 7 N 6.491461 5.109425 3.473419 4.000010 4.633811 8 N 5.316246 5.242473 3.644564 2.866135 3.635250 9 N 2.607650 7.745900 4.759387 4.200008 4.227807 10 N 9.349121 14.773254 11.585617 11.713353 11.603392 11 C 7.237535 4.956901 4.668454 4.557345 5.106887 12 C 5.578010 5.186920 4.878651 2.997791 3.679938 13 C 4.261265 5.741972 3.001768 2.346746 3.194713 14 C 3.335051 4.910912 2.863802 1.412832 1.949325 15 C 4.567994 3.624028 2.372110 2.466242 2.536753 16 C 5.096803 2.351194 3.640293 2.778401 2.517083 17 C 6.406637 1.344736 4.110080 4.166662 3.852731 18 C 7.146372 2.375760 3.642807 5.061148 4.852577 19 C 6.761039 3.607067 2.376156 4.859417 4.829743 20 C 5.584770 4.095737 1.364722 3.766573 3.890369 21 C 2.823912 5.861033 2.882166 2.397225 2.673013 22 C 1.780714 6.743153 4.198874 2.863893 2.960156 23 C 1.695357 8.523716 6.627068 4.441155 4.362717 24 C 2.562663 8.664428 6.085694 4.896498 4.851482 25 C 3.992868 9.902096 7.082596 6.353142 6.282900 26 C 4.685921 11.028647 8.427688 7.305319 7.222376 27 C 6.064266 12.207700 9.441219 8.644619 8.549363 28 C 6.765701 12.375542 9.300528 9.129724 9.033171 29 C 6.313978 11.390851 8.104763 8.395244 8.309805 30 C 5.004059 10.121838 6.906061 7.010465 6.939030 31 C 8.189967 13.689100 10.542960 10.554158 10.449413 32 H 8.270845 5.173128 5.208919 5.569617 6.053103 33 H 5.035049 5.596127 5.504049 2.683358 3.362048 34 H 4.795885 2.563132 4.533713 2.418727 2.019329 35 H 8.147889 2.607778 4.547230 6.105431 5.836328 36 H 3.770850 6.150736 2.215733 3.379585 3.633282 37 H 2.430598 9.297376 7.696422 5.218778 5.096644 38 H 4.397071 11.094757 8.803488 7.150488 7.073888 39 H 6.755726 13.095653 10.464048 9.433881 9.333815 40 H 7.149696 11.718479 8.244956 9.026504 8.942097 41 H 4.951733 9.399590 5.974224 6.572918 6.516310 42 H 4.899852 6.198481 2.365246 3.300617 4.063851 43 H 3.911003 6.612948 3.929405 2.496463 3.443037 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351465 0.000000 9 N 7.965200 6.877882 6.027929 0.000000 10 N 15.542736 14.298164 13.532692 7.600185 0.000000 11 C 1.359570 1.319944 2.078966 7.938968 15.453802 12 C 1.318506 2.208390 1.347973 6.792246 14.340238 13 C 3.586455 2.423420 1.437617 4.682992 12.122482 14 C 4.251311 3.339208 2.457490 3.772811 11.363519 15 C 4.220861 3.145511 2.839079 4.670196 12.081872 16 C 4.042237 3.633595 3.387468 5.632510 12.979783 17 C 4.621362 4.177836 4.331470 6.710711 13.826919 18 C 5.344072 4.369759 4.823973 6.960176 13.815265 19 C 5.420743 3.921363 4.405210 6.210926 13.001417 20 C 4.902959 3.278100 3.450008 5.075445 12.146909 21 C 5.695817 4.539921 3.755416 2.378012 9.923790 22 C 6.697497 5.793672 4.848397 1.339043 8.896430 23 C 8.473941 7.955830 6.835630 2.308508 7.765094 24 C 8.851445 7.979193 7.007794 1.343193 6.857538 25 C 10.271565 9.277656 8.367368 2.435492 5.388007 26 C 11.275858 10.434024 9.438270 3.712269 4.831074 27 C 12.594329 11.653218 10.707436 4.854204 3.507358 28 C 12.993676 11.840965 11.019705 5.056435 2.592699 29 C 12.139466 10.841076 10.123598 4.214582 3.511146 30 C 10.768483 9.523524 8.774240 2.830526 4.833486 31 C 14.397583 13.189613 12.401541 6.454522 1.162655 32 H 2.150985 2.098112 3.120875 8.862760 16.332743 33 H 2.149864 3.233429 2.132927 6.614295 14.078534 34 H 3.871906 4.033046 3.522625 5.827402 13.201179 35 H 6.141650 5.258246 5.827303 7.895124 14.512001 36 H 6.190453 4.679715 4.163223 2.552634 9.714448 37 H 9.215794 8.868463 7.693169 3.344638 7.698232 38 H 11.124739 10.485041 9.395669 4.066639 5.632909 39 H 13.399641 12.555133 11.558493 5.818758 3.484985 40 H 12.635220 11.193952 10.587090 4.856925 3.491293 41 H 10.163595 8.784042 8.144386 2.468494 5.655341 42 H 4.210872 2.493493 2.049559 4.761988 11.962592 43 H 4.010421 3.242341 2.081660 4.623908 11.901804 11 12 13 14 15 11 C 0.000000 12 C 2.086734 0.000000 13 C 3.456012 2.514636 0.000000 14 C 4.234673 3.200139 1.547430 0.000000 15 C 3.928764 3.574985 2.535944 1.566884 0.000000 16 C 3.971907 3.647991 3.529515 2.561379 1.397332 17 C 4.333618 4.580703 4.662521 3.837568 2.403596 18 C 4.709923 5.364050 5.054334 4.368791 2.803016 19 C 4.616224 5.258536 4.379835 3.839050 2.395228 20 C 4.226595 4.448587 3.132574 2.583316 1.395514 21 C 5.583587 4.610895 2.509033 1.473400 2.442170 22 C 6.768836 5.512980 3.576887 2.564207 3.640477 23 C 8.805963 7.214637 5.637817 4.737186 5.882012 24 C 8.974182 7.621745 5.686187 4.788332 5.791956 25 C 10.329130 9.047473 7.004726 6.153263 7.062580 26 C 11.440842 10.014860 8.094763 7.285754 8.286600 27 C 12.702846 11.340287 9.336559 8.545253 9.479367 28 C 12.960264 11.782035 9.622139 8.829077 9.616128 29 C 11.996306 10.978658 8.730543 7.926906 8.590105 30 C 10.655344 9.606049 7.391723 6.553812 7.258228 31 C 14.331051 13.191268 10.995761 10.223216 10.968700 32 H 1.081187 3.130103 4.442698 5.183676 4.665500 33 H 3.147057 1.079690 2.844813 3.319443 3.996134 34 H 4.166288 3.411267 3.750960 2.778821 2.175645 35 H 5.468526 6.306245 6.126656 5.453612 3.886982 36 H 5.844834 5.215904 2.928465 2.194511 2.681600 37 H 9.653073 7.951094 6.553345 5.687345 6.846327 38 H 11.415129 9.842106 8.107703 7.327404 8.434145 39 H 13.575039 12.126901 10.203251 9.434328 10.421662 40 H 12.385508 11.523530 9.205557 8.424793 8.952717 41 H 9.944817 9.060670 6.783101 5.941548 6.502381 42 H 3.745412 3.338217 1.087989 2.179767 2.842554 43 H 4.130255 2.792188 1.093022 2.155092 3.473886 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433417 1.400637 0.000000 19 C 2.764257 2.373821 1.375025 0.000000 20 C 2.405764 2.751108 2.398021 1.364907 0.000000 21 C 3.575026 4.727509 5.030403 4.287857 3.005519 22 C 4.542020 5.740500 6.164295 5.525556 4.314156 23 C 6.507835 7.734709 8.336177 7.849580 6.698012 24 C 6.612070 7.738654 8.112605 7.461314 6.338124 25 C 7.917982 8.962225 9.217852 8.504183 7.448620 26 C 9.069355 10.158245 10.503214 9.842677 8.769032 27 C 10.292426 11.321996 11.577924 10.874296 9.852039 28 C 10.503127 11.426991 11.516843 10.734256 9.796692 29 C 9.534014 10.385227 10.363712 9.526436 8.639561 30 C 8.203310 9.108092 9.154605 8.337639 7.388322 31 C 11.862878 12.741176 12.770368 11.968080 11.079319 32 H 4.607848 4.668245 4.866547 4.866067 4.748172 33 H 4.000346 5.088923 6.029524 5.972644 5.070955 34 H 1.083448 2.131495 3.400894 3.845907 3.402261 35 H 3.402928 2.150680 1.089306 2.173751 3.397880 36 H 3.972320 4.909142 4.903740 3.932206 2.700019 37 H 7.367900 8.600333 9.279991 8.862435 7.727801 38 H 9.132758 10.292852 10.770857 10.186542 9.067920 39 H 11.193063 12.251709 12.565373 11.894385 10.855929 40 H 9.931798 10.680261 10.520614 9.631607 8.839882 41 H 7.503164 8.331125 8.267182 7.393694 6.493171 42 H 4.045892 4.999287 5.092565 4.170730 2.931934 43 H 4.381551 5.609487 6.100706 5.448248 4.168416 21 22 23 24 25 21 C 0.000000 22 C 1.385807 0.000000 23 C 3.805215 2.434067 0.000000 24 C 3.533161 2.225808 1.397201 0.000000 25 C 4.805083 3.603080 2.547117 1.469780 0.000000 26 C 6.020304 4.728693 3.021549 2.507237 1.401857 27 C 7.217913 5.985815 4.404554 3.776946 2.422610 28 C 7.412360 6.328906 5.211807 4.264867 2.795312 29 C 6.470041 5.545217 4.959978 3.756509 2.422484 30 C 5.105072 4.160465 3.783027 2.477248 1.402458 31 C 8.791558 7.742886 6.616453 5.694890 4.225355 32 H 6.491819 7.728903 9.826834 9.943977 11.275283 33 H 4.646082 5.302673 6.694549 7.278700 8.729179 34 H 3.892729 4.635824 6.309312 6.640831 8.011973 35 H 6.066494 7.164463 9.292013 9.036527 10.084210 36 H 1.084488 2.091696 4.468815 3.871746 4.921383 37 H 4.853922 3.498140 1.081904 2.231632 2.932416 38 H 6.198660 4.841099 2.721992 2.743076 2.165890 39 H 8.154245 6.877673 5.065575 4.656067 3.408265 40 H 6.954881 6.189529 5.905423 4.627025 3.408375 41 H 4.474519 3.767745 4.051278 2.664749 2.148399 42 H 2.696058 3.877863 6.077632 5.886485 7.077942 43 H 2.827472 3.535778 5.252028 5.442319 6.763815 26 27 28 29 30 26 C 0.000000 27 C 1.386563 0.000000 28 C 2.411011 1.401830 0.000000 29 C 2.792620 2.430052 1.402159 0.000000 30 C 2.418776 2.792935 2.411092 1.386056 0.000000 31 C 3.717396 2.450613 1.430045 2.452954 3.718667 32 H 12.422663 13.664878 13.867043 12.855062 11.530833 33 H 9.584220 10.940493 11.499616 10.805054 9.430690 34 H 9.052401 10.330731 10.679382 9.821294 8.469683 35 H 11.374503 12.405333 12.285039 11.106563 9.949450 36 H 6.241287 7.312153 7.304030 6.218124 4.922053 37 H 2.891227 4.220270 5.258182 5.289412 4.299198 38 H 1.085376 2.133012 3.388578 3.877829 3.408712 39 H 2.151191 1.085053 2.157393 3.411317 3.877946 40 H 3.877754 3.411270 2.157611 1.085166 2.150804 41 H 3.397126 3.877582 3.399312 2.149741 1.084746 42 H 8.242734 9.398971 9.543460 8.561702 7.279087 43 H 7.727334 8.991072 9.393707 8.624145 7.299936 31 32 33 34 35 31 C 0.000000 32 H 15.221580 0.000000 33 H 12.921320 4.162403 0.000000 34 H 12.066513 4.887645 3.509893 0.000000 35 H 13.496922 5.450179 6.993617 4.274075 0.000000 36 H 8.620181 6.651734 5.424947 4.526837 5.885030 37 H 6.589882 10.691334 7.325886 7.062313 10.221936 38 H 4.581558 12.432793 9.306118 8.990215 11.675807 39 H 2.669558 14.558864 11.661890 11.165796 13.399536 40 H 2.672987 13.189034 11.437088 10.318829 11.199811 41 H 4.599636 10.770732 8.994867 7.882167 9.040403 42 H 10.867612 4.587769 3.835097 4.497725 6.126848 43 H 10.771988 5.159837 2.782049 4.403958 7.179798 36 37 38 39 40 36 H 0.000000 37 H 5.548365 0.000000 38 H 6.589447 2.239010 0.000000 39 H 8.311788 4.673314 2.460114 0.000000 40 H 6.548281 6.312443 4.962919 4.304217 0.000000 41 H 4.119673 4.776377 4.300858 4.962613 2.486584 42 H 2.698202 7.054572 8.379060 10.312614 8.930244 43 H 3.401090 6.081149 7.638267 9.789673 9.188308 41 42 43 41 H 0.000000 42 H 6.579415 0.000000 43 H 6.825354 1.785272 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406167 0.0578816 0.0550410 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4806063550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4356732903 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000139 0.000082 -0.000046 Rot= 1.000000 -0.000001 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1707. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000000145 0.000000054 0.000001751 2 9 -0.000000639 -0.000000809 -0.000000513 3 9 -0.000001652 -0.000001003 -0.000001168 4 8 0.000000620 -0.000001242 -0.000000416 5 1 -0.000000495 -0.000000082 0.000000129 6 7 -0.000001364 0.000000865 -0.000002424 7 7 -0.000001768 0.000000535 -0.000000324 8 7 -0.000001220 -0.000000002 -0.000001861 9 7 0.000001049 0.000000814 0.000000565 10 7 0.000000908 -0.000000518 0.000000272 11 6 0.000001381 0.000001475 0.000000125 12 6 0.000000715 0.000001229 0.000002228 13 6 0.000000014 -0.000001196 0.000001142 14 6 -0.000002516 0.000006172 -0.000000971 15 6 0.000001381 -0.000004453 0.000000655 16 6 0.000000445 0.000001373 -0.000001058 17 6 -0.000001057 0.000001054 0.000001191 18 6 -0.000001084 -0.000000642 0.000000544 19 6 -0.000001075 -0.000001082 -0.000000658 20 6 0.000000666 0.000002034 0.000002126 21 6 -0.000000418 -0.000002868 -0.000000328 22 6 0.000001446 0.000000546 -0.000000052 23 6 0.000000546 0.000000293 -0.000002310 24 6 0.000000124 -0.000000433 0.000002237 25 6 0.000000510 0.000000426 -0.000000275 26 6 0.000001593 -0.000000400 -0.000001593 27 6 0.000000230 0.000001257 0.000001303 28 6 0.000001435 -0.000001518 -0.000001185 29 6 -0.000000119 0.000000178 0.000001503 30 6 0.000000418 -0.000002609 -0.000001073 31 6 -0.000000129 -0.000000349 0.000001142 32 1 -0.000000832 0.000000731 -0.000000823 33 1 -0.000000289 0.000000531 0.000000442 34 1 -0.000000504 -0.000000197 0.000000186 35 1 -0.000001284 -0.000000764 0.000000134 36 1 -0.000000906 0.000000554 -0.000000531 37 1 0.000000734 -0.000000642 0.000000427 38 1 0.000001342 -0.000000485 -0.000000176 39 1 0.000001143 -0.000000406 0.000000236 40 1 0.000000045 -0.000000487 0.000000335 41 1 0.000000057 -0.000000001 -0.000000211 42 1 -0.000000124 0.000001198 -0.000000816 43 1 0.000000529 0.000000867 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002736 RMS 0.000000585 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= -6.93D-10 DEPred=-5.88D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.37D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00110 0.00385 0.00558 0.00821 0.01006 Eigenvalues --- 0.01340 0.01532 0.01555 0.01661 0.01793 Eigenvalues --- 0.01825 0.01858 0.02019 0.02052 0.02062 Eigenvalues --- 0.02112 0.02125 0.02133 0.02163 0.02166 Eigenvalues --- 0.02167 0.02195 0.02200 0.02205 0.02219 Eigenvalues --- 0.02304 0.02320 0.02405 0.02451 0.02477 Eigenvalues --- 0.02513 0.02622 0.03497 0.04651 0.05365 Eigenvalues --- 0.05568 0.06007 0.06456 0.06610 0.07363 Eigenvalues --- 0.08199 0.08286 0.09313 0.12720 0.14085 Eigenvalues --- 0.15664 0.15837 0.15934 0.15965 0.15996 Eigenvalues --- 0.16001 0.16010 0.16017 0.16041 0.16226 Eigenvalues --- 0.16359 0.17377 0.20007 0.22057 0.22494 Eigenvalues --- 0.22994 0.23043 0.23525 0.23635 0.23991 Eigenvalues --- 0.24018 0.24494 0.24726 0.24916 0.24965 Eigenvalues --- 0.25030 0.25115 0.25900 0.26211 0.26795 Eigenvalues --- 0.27309 0.28236 0.30718 0.34222 0.34383 Eigenvalues --- 0.34676 0.34689 0.34901 0.35157 0.35279 Eigenvalues --- 0.35306 0.35357 0.35443 0.35524 0.35727 Eigenvalues --- 0.35807 0.35952 0.36299 0.37077 0.40258 Eigenvalues --- 0.41091 0.41278 0.41449 0.41962 0.42322 Eigenvalues --- 0.43557 0.43762 0.44732 0.45393 0.45758 Eigenvalues --- 0.46149 0.46511 0.46738 0.47369 0.48474 Eigenvalues --- 0.50197 0.51487 0.51703 0.52275 0.53009 Eigenvalues --- 0.53990 0.54833 0.55670 0.56779 0.58831 Eigenvalues --- 0.60844 0.68960 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.66132539D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09882066D-03 Quartic linear search produced a step of 0.20069. Iteration 1 RMS(Cart)= 0.00012108 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36506 0.00000 0.00000 0.00001 0.00001 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54118 0.00000 -0.00000 -0.00000 -0.00000 2.54118 R4 2.57895 -0.00000 0.00000 0.00000 0.00001 2.57896 R5 1.82663 0.00000 -0.00000 -0.00000 -0.00000 1.82662 R6 2.66986 0.00000 0.00000 0.00001 0.00001 2.66988 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49161 0.00000 -0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53042 0.00000 -0.00000 0.00000 0.00000 2.53042 R14 2.53827 0.00000 -0.00000 -0.00000 -0.00000 2.53827 R15 2.19710 -0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 R18 2.92422 0.00000 -0.00000 -0.00000 -0.00001 2.92421 R19 2.05600 0.00000 -0.00000 0.00000 -0.00000 2.05600 R20 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96098 -0.00000 -0.00000 -0.00002 -0.00002 2.96096 R22 2.78432 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64058 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64682 -0.00000 0.00000 0.00000 0.00000 2.64682 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61880 -0.00000 -0.00000 0.00000 0.00000 2.61880 R32 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04450 R35 2.77748 -0.00000 0.00000 -0.00000 -0.00000 2.77748 R36 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R37 2.65026 -0.00000 0.00000 -0.00000 -0.00000 2.65026 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 -0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70239 0.00000 -0.00000 -0.00000 -0.00000 2.70239 R44 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R45 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R46 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 A1 1.55084 0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.89476 -0.00000 -0.00000 -0.00000 -0.00000 1.89475 A3 1.78656 -0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25165 -0.00000 0.00000 0.00000 0.00001 2.25166 A8 1.95762 -0.00000 -0.00000 -0.00000 -0.00000 1.95761 A9 2.01270 -0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12038 0.00000 -0.00000 0.00000 0.00000 2.12038 A12 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13911 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 -0.00000 -0.00000 -0.00000 1.93335 A16 1.87943 -0.00000 -0.00000 -0.00001 -0.00001 1.87943 A17 1.91885 0.00000 0.00000 0.00001 0.00001 1.91885 A18 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A19 1.88802 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 -0.00000 -0.00000 -0.00000 1.91777 A21 1.82902 0.00000 -0.00000 -0.00000 -0.00001 1.82901 A22 1.94809 -0.00000 0.00000 0.00000 0.00000 1.94810 A23 1.95998 -0.00000 -0.00000 -0.00000 -0.00000 1.95997 A24 1.90297 -0.00000 0.00000 0.00000 0.00000 1.90298 A25 1.95988 -0.00000 0.00000 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2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 A45 2.01018 -0.00000 -0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 -0.00000 -0.00000 -0.00000 -0.00000 1.96597 A47 2.19464 0.00000 -0.00000 0.00000 0.00000 2.19464 A48 2.12130 -0.00000 0.00000 -0.00000 0.00000 2.12130 A49 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10350 -0.00000 0.00000 0.00000 0.00000 2.10350 A51 2.23242 -0.00000 -0.00000 -0.00000 -0.00001 2.23241 A52 2.00320 0.00000 0.00000 0.00000 0.00000 2.00320 A53 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A54 2.18750 0.00000 -0.00000 -0.00000 -0.00001 2.18750 A55 2.12275 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A56 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A57 2.08045 0.00000 0.00000 0.00000 0.00000 2.08046 A58 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10440 -0.00000 -0.00000 -0.00000 -0.00000 2.10440 A60 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A61 2.08893 0.00000 -0.00000 -0.00000 -0.00000 2.08893 A62 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A63 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A65 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 A74 3.14108 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00579 0.00000 -0.00000 0.00001 0.00001 -0.00578 D2 3.08176 0.00000 -0.00000 0.00000 -0.00000 3.08176 D3 -0.00195 -0.00000 0.00000 -0.00001 -0.00001 -0.00196 D4 3.11984 -0.00000 -0.00000 -0.00002 -0.00002 3.11983 D5 -2.88488 -0.00000 -0.00000 -0.00003 -0.00003 -2.88491 D6 -0.82766 -0.00000 -0.00000 -0.00003 -0.00003 -0.82769 D7 1.26610 0.00000 -0.00000 -0.00002 -0.00003 1.26608 D8 0.00428 -0.00000 0.00001 -0.00003 -0.00002 0.00426 D9 3.13751 0.00000 -0.00000 -0.00000 -0.00000 3.13751 D10 -0.01259 0.00000 0.00000 0.00002 0.00002 -0.01256 D11 3.12810 0.00000 -0.00000 -0.00000 -0.00001 3.12810 D12 -0.01320 -0.00000 0.00001 -0.00000 0.00001 -0.01319 D13 -3.01661 -0.00000 -0.00000 -0.00004 -0.00004 -3.01665 D14 0.00552 0.00000 -0.00001 0.00002 0.00001 0.00553 D15 -3.12787 -0.00000 -0.00000 -0.00001 -0.00001 -3.12788 D16 0.01712 -0.00000 -0.00001 -0.00001 -0.00002 0.01710 D17 -3.12362 0.00000 -0.00000 0.00001 0.00001 -3.12361 D18 3.00559 0.00000 0.00001 0.00003 0.00003 3.00562 D19 -0.13515 0.00000 0.00001 0.00005 0.00006 -0.13509 D20 1.73469 0.00000 0.00001 0.00004 0.00004 1.73473 D21 -0.37366 0.00000 0.00001 0.00004 0.00005 -0.37362 D22 -2.46271 0.00000 0.00001 0.00004 0.00005 -2.46266 D23 -1.23932 -0.00000 -0.00001 -0.00001 -0.00002 -1.23934 D24 2.93551 -0.00000 -0.00001 -0.00001 -0.00001 2.93549 D25 0.84646 0.00000 -0.00001 -0.00001 -0.00001 0.84645 D26 0.01220 -0.00000 0.00000 -0.00001 -0.00000 0.01220 D27 -3.07793 -0.00000 0.00000 0.00000 0.00001 -3.07792 D28 -0.01404 -0.00000 -0.00000 -0.00001 -0.00001 -0.01405 D29 -3.13883 0.00000 0.00000 0.00001 0.00001 -3.13882 D30 1.20745 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88024 0.00000 -0.00000 -0.00000 -0.00000 -0.88025 D32 -2.94347 -0.00000 0.00000 -0.00001 -0.00000 -2.94347 D33 -2.99562 -0.00000 0.00000 -0.00001 -0.00001 -2.99562 D34 1.19987 0.00000 -0.00000 -0.00001 -0.00001 1.19986 D35 -0.86335 -0.00000 -0.00000 -0.00001 -0.00001 -0.86336 D36 -0.89675 -0.00000 -0.00000 -0.00001 -0.00001 -0.89676 D37 -2.98445 0.00000 -0.00000 -0.00001 -0.00001 -2.98446 D38 1.23551 -0.00000 -0.00000 -0.00001 -0.00001 1.23550 D39 -0.08941 0.00000 0.00000 -0.00001 -0.00000 -0.08941 D40 -3.11707 0.00000 0.00000 -0.00000 0.00000 -3.11707 D41 1.92286 0.00000 0.00000 -0.00001 -0.00001 1.92285 D42 -1.10480 0.00000 0.00000 -0.00000 -0.00000 -1.10480 D43 -2.23831 -0.00000 0.00001 -0.00001 -0.00000 -2.23831 D44 1.01722 -0.00000 0.00000 -0.00000 0.00000 1.01722 D45 0.12680 0.00000 -0.00000 0.00005 0.00005 0.12685 D46 -3.00780 0.00000 0.00000 0.00004 0.00004 -3.00776 D47 -1.92925 0.00000 -0.00000 0.00006 0.00006 -1.92919 D48 1.21933 0.00000 0.00000 0.00005 0.00005 1.21938 D49 2.26830 0.00000 -0.00000 0.00006 0.00006 2.26835 D50 -0.86630 0.00000 -0.00000 0.00004 0.00004 -0.86626 D51 -3.05761 -0.00000 -0.00000 -0.00000 -0.00000 -3.05762 D52 0.00477 0.00000 0.00000 0.00001 0.00001 0.00477 D53 -0.02728 -0.00000 -0.00000 -0.00001 -0.00001 -0.02729 D54 3.03509 0.00000 0.00000 0.00000 0.00000 3.03510 D55 0.02793 0.00000 -0.00000 0.00001 0.00001 0.02793 D56 3.10926 0.00000 0.00000 -0.00000 -0.00000 3.10926 D57 -3.00029 0.00000 -0.00000 0.00001 0.00001 -3.00028 D58 0.08105 0.00000 0.00000 -0.00000 -0.00000 0.08105 D59 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D60 -0.06173 0.00000 -0.00000 0.00001 0.00001 -0.06173 D61 0.07478 -0.00000 -0.00000 -0.00001 -0.00001 0.07477 D62 -3.12688 -0.00000 -0.00000 -0.00000 -0.00001 -3.12689 D63 -3.10667 0.00000 0.00000 0.00001 0.00001 -3.10666 D64 0.09893 0.00000 0.00000 0.00001 0.00001 0.09893 D65 0.09571 0.00000 0.00000 0.00000 0.00001 0.09572 D66 -2.98188 -0.00000 0.00000 -0.00000 0.00000 -2.98188 D67 -0.04126 -0.00000 -0.00000 -0.00001 -0.00001 -0.04127 D68 3.03326 -0.00000 -0.00000 -0.00001 -0.00001 3.03326 D69 3.03325 -0.00000 0.00000 -0.00000 -0.00000 3.03325 D70 -0.04654 0.00000 0.00000 0.00001 0.00001 -0.04652 D71 0.07567 -0.00000 0.00000 -0.00001 -0.00001 0.07566 D72 -3.12445 -0.00000 0.00000 -0.00002 -0.00002 -3.12447 D73 -3.07279 -0.00000 0.00000 0.00000 0.00000 -3.07278 D74 0.01028 -0.00000 -0.00000 -0.00001 -0.00001 0.01028 D75 0.00950 0.00000 -0.00000 0.00001 0.00001 0.00952 D76 3.13323 0.00000 -0.00000 0.00000 -0.00000 3.13323 D77 -3.11047 0.00000 0.00000 0.00002 0.00002 -3.11045 D78 0.01326 0.00000 0.00000 0.00000 0.00001 0.01326 D79 -2.96995 0.00000 0.00003 0.00011 0.00014 -2.96980 D80 0.16972 0.00000 0.00003 0.00011 0.00014 0.16986 D81 0.19035 0.00000 0.00003 0.00013 0.00016 0.19051 D82 -2.95316 0.00000 0.00003 0.00013 0.00016 -2.95301 D83 -3.13657 0.00000 0.00000 0.00000 0.00001 -3.13656 D84 0.01997 0.00000 0.00000 0.00001 0.00002 0.01999 D85 0.00695 0.00000 0.00000 0.00000 0.00001 0.00696 D86 -3.11969 0.00000 0.00000 0.00001 0.00002 -3.11967 D87 3.13694 -0.00000 -0.00000 -0.00000 -0.00001 3.13694 D88 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D89 -0.00653 -0.00000 -0.00000 -0.00000 -0.00001 -0.00654 D90 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13670 D91 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D93 3.12447 -0.00000 -0.00000 -0.00001 -0.00001 3.12446 D94 -0.01192 -0.00000 -0.00000 -0.00001 -0.00001 -0.01193 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D97 3.13385 -0.00000 -0.00000 -0.00001 -0.00001 3.13384 D98 -0.00527 -0.00000 -0.00000 -0.00001 -0.00001 -0.00527 D99 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D100 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D101 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D105 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000722 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-4.093601D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189397 5.321886 7.766844 2 9 0 -0.088244 7.408310 1.301723 3 9 0 3.020180 10.138222 4.854961 4 8 0 2.705160 5.902159 5.079826 5 1 0 1.752736 5.741387 5.042786 6 7 0 4.798168 6.207818 1.522466 7 7 0 4.794822 8.213867 2.571929 8 7 0 4.682228 7.206995 3.466350 9 7 0 1.889417 7.703692 8.785114 10 7 0 -0.107671 9.176336 15.968833 11 6 0 4.864786 7.562333 1.426127 12 6 0 4.673500 6.023037 2.821994 13 6 0 4.423223 7.484558 4.852935 14 6 0 2.922665 7.294580 5.179681 15 6 0 2.067535 8.088854 4.134225 16 6 0 1.310824 7.388333 3.191252 17 6 0 0.634857 8.094479 2.204278 18 6 0 0.635674 9.494857 2.177226 19 6 0 1.424195 10.148571 3.094605 20 6 0 2.149155 9.478599 4.037226 21 6 0 2.569077 7.821701 6.509355 22 6 0 2.207832 7.097574 7.634346 23 6 0 1.755176 5.482026 9.397807 24 6 0 1.646242 6.824130 9.770712 25 6 0 1.277020 7.307314 11.108793 26 6 0 1.213636 6.443127 12.210776 27 6 0 0.857180 6.919838 13.463072 28 6 0 0.560100 8.279673 13.629566 29 6 0 0.626227 9.153913 12.535315 30 6 0 0.983147 8.666918 11.287679 31 6 0 0.191959 8.774971 14.919597 32 1 0 4.975328 8.084071 0.485630 33 1 0 4.575000 5.080552 3.339440 34 1 0 1.290740 6.305532 3.159662 35 1 0 -0.025589 10.009167 1.480947 36 1 0 2.582192 8.898412 6.638341 37 1 0 1.580428 4.606175 10.008435 38 1 0 1.456278 5.390847 12.101816 39 1 0 0.811272 6.249581 14.315122 40 1 0 0.396276 10.205716 12.671024 41 1 0 1.038002 9.332588 10.432958 42 1 0 4.726299 8.511368 5.046649 43 1 0 4.998568 6.801935 5.483571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165096 0.000000 3 F 5.689144 5.453459 0.000000 4 O 2.796926 4.934131 4.253708 0.000000 5 H 2.790546 4.490367 4.579721 0.966607 0.000000 6 N 6.825161 5.036559 5.451132 4.138710 4.678126 7 N 6.491451 5.109469 3.473432 4.000028 4.633851 8 N 5.316210 5.242475 3.644549 2.866130 3.635255 9 N 2.607655 7.745937 4.759376 4.200014 4.227806 10 N 9.349113 14.773300 11.585630 11.713356 11.603382 11 C 7.237541 4.956985 4.668477 4.557376 5.106948 12 C 5.577986 5.186946 4.878645 2.997796 3.679960 13 C 4.261220 5.741973 3.001744 2.346744 3.194712 14 C 3.335059 4.910913 2.863783 1.412839 1.949328 15 C 4.568028 3.624030 2.372109 2.466244 2.536766 16 C 5.096875 2.351193 3.640290 2.778416 2.517120 17 C 6.406716 1.344734 4.110081 4.166677 3.852768 18 C 7.146438 2.375761 3.642809 5.061159 4.852607 19 C 6.761083 3.607067 2.376158 4.859422 4.829764 20 C 5.584795 4.095733 1.364725 3.766574 3.890379 21 C 2.823918 5.861030 2.882149 2.397230 2.673002 22 C 1.780720 6.743192 4.198860 2.863900 2.960158 23 C 1.695356 8.523811 6.627054 4.441165 4.362738 24 C 2.562663 8.664496 6.085682 4.896504 4.851490 25 C 3.992866 9.902160 7.082588 6.353148 6.282903 26 C 4.685917 11.028776 8.427653 7.305323 7.222406 27 C 6.064262 12.207819 9.441194 8.644624 8.549385 28 C 6.765695 12.375595 9.300532 9.129727 9.033165 29 C 6.313972 11.390838 8.104796 8.395248 8.309774 30 C 5.004054 10.121823 6.906091 7.010468 6.938997 31 C 8.189959 13.689148 10.542968 10.554161 10.449404 32 H 8.270862 5.173240 5.208953 5.569653 6.053176 33 H 5.035003 5.596123 5.504026 2.683335 3.362033 34 H 4.795964 2.563133 4.533709 2.418744 2.019370 35 H 8.147961 2.607778 4.547234 6.105442 5.836359 36 H 3.770855 6.150701 2.215718 3.379588 3.633262 37 H 2.430599 9.297486 7.696409 5.218791 5.096671 38 H 4.397067 11.094940 8.803423 7.150488 7.073942 39 H 6.755722 13.095813 10.464007 9.433886 9.333853 40 H 7.149690 11.718415 8.245015 9.026507 8.942048 41 H 4.951727 9.399507 5.974288 6.572920 6.516250 42 H 4.899809 6.198470 2.365215 3.300618 4.063851 43 H 3.910924 6.612957 3.929374 2.496464 3.443033 6 7 8 9 10 6 N 0.000000 7 N 2.263982 0.000000 8 N 2.188717 1.351465 0.000000 9 N 7.965208 6.877887 6.027915 0.000000 10 N 15.542743 14.298175 13.532683 7.600187 0.000000 11 C 1.359570 1.319944 2.078966 7.938986 15.453822 12 C 1.318506 2.208390 1.347972 6.792241 14.340232 13 C 3.586457 2.423420 1.437617 4.682972 12.122470 14 C 4.251328 3.339226 2.457486 3.772814 11.363526 15 C 4.220893 3.145550 2.839076 4.670208 12.081890 16 C 4.042281 3.633636 3.387467 5.632541 12.979817 17 C 4.621420 4.177885 4.331474 6.710741 13.826956 18 C 5.344127 4.369810 4.823978 6.960197 13.815297 19 C 5.420780 3.921402 4.405207 6.210939 13.001446 20 C 4.902989 3.278139 3.450007 5.075451 12.146928 21 C 5.695834 4.539940 3.755416 2.378013 9.923796 22 C 6.697505 5.793676 4.848381 1.339043 8.896431 23 C 8.473935 7.955816 6.835593 2.308509 7.765082 24 C 8.851443 7.979186 7.007766 1.343193 6.857534 25 C 10.271564 9.277651 8.367344 2.435493 5.388005 26 C 11.275824 10.433972 9.438199 3.712258 4.831074 27 C 12.594302 11.653177 10.707376 4.854197 3.507357 28 C 12.993679 11.840969 11.019689 5.056437 2.592699 29 C 12.139498 10.841122 10.123624 4.214593 3.511146 30 C 10.768516 9.523572 8.774267 2.830540 4.833486 31 C 14.397588 13.189620 12.401529 6.454524 1.162655 32 H 2.150986 2.098112 3.120875 8.862786 16.332773 33 H 2.149866 3.233428 2.132924 6.614272 14.078509 34 H 3.871952 4.033084 3.522625 5.827433 13.201209 35 H 6.141711 5.258298 5.827310 7.895146 14.512036 36 H 6.190478 4.679747 4.163240 2.552632 9.714457 37 H 9.215789 8.868449 7.693133 3.344638 7.698207 38 H 11.124671 10.484944 9.395553 4.066616 5.632911 39 H 13.399594 12.555065 11.558407 5.818747 3.484983 40 H 12.635276 11.194034 10.587150 4.856942 3.491293 41 H 10.163656 8.784134 8.144456 2.468521 5.655342 42 H 4.210864 2.493480 2.049555 4.761971 11.962590 43 H 4.010423 3.242333 2.081664 4.623870 11.901771 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456015 2.514638 0.000000 14 C 4.234701 3.200146 1.547427 0.000000 15 C 3.928820 3.574997 2.535939 1.566875 0.000000 16 C 3.971976 3.648010 3.529516 2.561380 1.397333 17 C 4.333705 4.580730 4.662522 3.837568 2.403600 18 C 4.710009 5.364075 5.054330 4.368785 2.803020 19 C 4.616288 5.258549 4.379825 3.839039 2.395231 20 C 4.226649 4.448598 3.132566 2.583304 1.395516 21 C 5.583615 4.610903 2.509034 1.473402 2.442163 22 C 6.768854 5.512974 3.576864 2.564211 3.640490 23 C 8.805966 7.214612 5.637772 4.737190 5.882042 24 C 8.974189 7.621728 5.686152 4.788334 5.791977 25 C 10.329139 9.047457 7.004696 6.153265 7.062600 26 C 11.440811 10.014807 8.094680 7.285743 8.286630 27 C 12.702824 11.340243 9.336489 8.545246 9.479396 28 C 12.960279 11.782024 9.622119 8.829082 9.616147 29 C 11.996356 10.978680 8.730572 7.926923 8.590113 30 C 10.655395 9.606073 7.391754 6.553830 7.258234 31 C 14.331068 13.191261 10.995746 10.223222 10.968719 32 H 1.081187 3.130105 4.442701 5.183709 4.665568 33 H 3.147059 1.079690 2.844811 3.319431 3.996116 34 H 4.166354 3.411289 3.750964 2.778825 2.175643 35 H 5.468616 6.306273 6.126654 5.453606 3.886985 36 H 5.844870 5.215923 2.928490 2.194513 2.681576 37 H 9.653076 7.951071 6.553300 5.687353 6.846361 38 H 11.415060 9.842016 8.107568 7.327376 8.434179 39 H 13.574994 12.126834 10.203153 9.434314 10.421697 40 H 12.385587 11.523578 9.205624 8.424819 8.952718 41 H 9.944902 9.060726 6.783184 5.941578 6.502373 42 H 3.745400 3.338214 1.087988 2.179764 2.842545 43 H 4.130249 2.792194 1.093022 2.155092 3.473881 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433417 1.400639 0.000000 19 C 2.764256 2.373822 1.375025 0.000000 20 C 2.405761 2.751107 2.398019 1.364905 0.000000 21 C 3.575027 4.727505 5.030392 4.287843 3.005506 22 C 4.542053 5.740532 6.164317 5.525570 4.314162 23 C 6.507901 7.734784 8.336240 7.849621 6.698033 24 C 6.612120 7.738708 8.112649 7.461342 6.338138 25 C 7.918027 8.962275 9.217894 8.504211 7.448634 26 C 9.069436 10.158344 10.503296 9.842724 8.769048 27 C 10.292500 11.322087 11.578002 10.874343 9.852057 28 C 10.503165 11.427033 11.516879 10.734284 9.796709 29 C 9.534016 10.385220 10.363704 9.526443 8.639575 30 C 8.203309 9.108082 9.154594 8.337642 7.388333 31 C 11.862912 12.741215 12.770401 11.968108 11.079336 32 H 4.607932 4.668356 4.866663 4.866154 4.748242 33 H 4.000333 5.088917 6.029521 5.972633 5.070942 34 H 1.083448 2.131496 3.400895 3.845906 3.402257 35 H 3.402927 2.150680 1.089306 2.173752 3.397879 36 H 3.972296 4.909107 4.903695 3.932165 2.699988 37 H 7.367975 8.600420 9.280065 8.862483 7.727826 38 H 9.132866 10.292988 10.770969 10.186599 9.067932 39 H 11.193157 12.251828 12.565475 11.894443 10.855948 40 H 9.931773 10.680216 10.520572 9.631598 8.839895 41 H 7.503123 8.331063 8.267123 7.393673 6.493178 42 H 4.045884 4.999277 5.092549 4.170708 2.931918 43 H 4.381558 5.609493 6.100705 5.448236 4.168405 21 22 23 24 25 21 C 0.000000 22 C 1.385807 0.000000 23 C 3.805216 2.434068 0.000000 24 C 3.533160 2.225807 1.397201 0.000000 25 C 4.805084 3.603080 2.547112 1.469779 0.000000 26 C 6.020289 4.728683 3.021552 2.507234 1.401857 27 C 7.217903 5.985809 4.404552 3.776943 2.422609 28 C 7.412364 6.328906 5.211796 4.264864 2.795310 29 C 6.470058 5.545224 4.959963 3.756507 2.422483 30 C 5.105090 4.160474 3.783013 2.477246 1.402457 31 C 8.791563 7.742886 6.616441 5.694886 4.225352 32 H 6.491852 7.728929 9.826847 9.943994 11.275301 33 H 4.646072 5.302648 6.694506 7.278665 8.729146 34 H 3.892731 4.635858 6.309383 6.640882 8.012018 35 H 6.066481 7.164486 9.292083 9.036575 10.084256 36 H 1.084489 2.091695 4.468814 3.871744 4.921383 37 H 4.853925 3.498143 1.081904 2.231629 2.932404 38 H 6.198628 4.841078 2.722006 2.743069 2.165888 39 H 8.154228 6.877662 5.065578 4.656064 3.408264 40 H 6.954909 6.189541 5.905405 4.627024 3.408374 41 H 4.474554 3.767761 4.051260 2.664749 2.148399 42 H 2.696064 3.877843 6.077587 5.886451 7.077914 43 H 2.827469 3.535738 5.251952 5.442257 6.763760 26 27 28 29 30 26 C 0.000000 27 C 1.386564 0.000000 28 C 2.411011 1.401830 0.000000 29 C 2.792621 2.430053 1.402160 0.000000 30 C 2.418776 2.792936 2.411092 1.386056 0.000000 31 C 3.717396 2.450612 1.430044 2.452954 3.718666 32 H 12.422643 13.664867 13.867067 12.855122 11.530893 33 H 9.584153 10.940434 11.499587 10.805055 9.430691 34 H 9.052488 10.330809 10.679418 9.821289 8.469676 35 H 11.374601 12.405425 12.285078 11.106547 9.949431 36 H 6.241266 7.312139 7.304035 6.218150 4.922081 37 H 2.891234 4.220266 5.258160 5.289380 4.299168 38 H 1.085376 2.133015 3.388580 3.877831 3.408711 39 H 2.151192 1.085053 2.157393 3.411318 3.877946 40 H 3.877755 3.411271 2.157611 1.085166 2.150805 41 H 3.397126 3.877583 3.399312 2.149742 1.084746 42 H 8.242642 9.398895 9.543447 8.561751 7.279138 43 H 7.727208 8.990964 9.393665 8.624167 7.299961 31 32 33 34 35 31 C 0.000000 32 H 15.221608 0.000000 33 H 12.921293 4.162406 0.000000 34 H 12.066545 4.887723 3.509881 0.000000 35 H 13.496958 5.450304 6.993616 4.274075 0.000000 36 H 8.620189 6.651774 5.424950 4.526818 5.884982 37 H 6.589857 10.691348 7.325844 7.062394 10.222018 38 H 4.581560 12.432736 9.306016 8.990337 11.675944 39 H 2.669557 14.558831 11.661812 11.165899 13.399659 40 H 2.672986 13.189122 11.437111 10.318794 11.199751 41 H 4.599636 10.770825 8.994897 7.882118 9.040326 42 H 10.867605 4.587754 3.835095 4.497722 6.126832 43 H 10.771952 5.159828 2.782062 4.403971 7.179797 36 37 38 39 40 36 H 0.000000 37 H 5.548365 0.000000 38 H 6.589404 2.239055 0.000000 39 H 8.311764 4.673322 2.460118 0.000000 40 H 6.548324 6.312405 4.962919 4.304217 0.000000 41 H 4.119727 4.776340 4.300856 4.962613 2.486585 42 H 2.698237 7.054527 8.378906 10.312502 8.930343 43 H 3.401115 6.081072 7.638072 9.789526 9.188379 41 42 43 41 H 0.000000 42 H 6.579534 0.000000 43 H 6.825446 1.785271 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406150 0.0578816 0.0550407 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4776976147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4327646535 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000144 0.000087 -0.000050 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3190 997. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 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 -0.000000603 0.000001947 0.000000195 2 9 -0.000001521 -0.000001328 -0.000001071 3 9 -0.000003270 -0.000000772 -0.000002294 4 8 0.000002219 0.000002199 -0.000000301 5 1 -0.000002050 -0.000000338 0.000000138 6 7 0.000001536 0.000000897 -0.000002630 7 7 -0.000001320 0.000000515 0.000000210 8 7 0.000001714 0.000000435 -0.000001567 9 7 0.000000631 0.000000736 0.000000479 10 7 0.000000971 -0.000000708 -0.000000279 11 6 -0.000001311 0.000000426 0.000000435 12 6 -0.000002556 0.000001809 0.000001812 13 6 0.000000290 -0.000000018 0.000000603 14 6 -0.000003258 0.000001274 0.000000769 15 6 -0.000000288 -0.000002654 -0.000002155 16 6 0.000000509 0.000000241 0.000000452 17 6 0.000000535 0.000003215 0.000002061 18 6 -0.000000939 -0.000002246 0.000000237 19 6 -0.000002249 -0.000000544 -0.000000803 20 6 0.000003312 0.000001964 0.000003405 21 6 -0.000000089 -0.000002735 0.000000644 22 6 0.000002154 -0.000000990 -0.000000302 23 6 0.000001385 -0.000000004 -0.000001554 24 6 -0.000000227 -0.000000505 0.000001524 25 6 0.000000446 0.000000845 -0.000000256 26 6 0.000001299 -0.000000134 -0.000000816 27 6 0.000000406 0.000001218 0.000000737 28 6 0.000001396 -0.000001545 -0.000001678 29 6 -0.000000010 -0.000000264 0.000001670 30 6 0.000000366 -0.000002290 -0.000000920 31 6 -0.000000197 0.000000007 0.000002038 32 1 -0.000000696 0.000000629 -0.000000840 33 1 0.000000070 0.000000274 0.000000128 34 1 -0.000000466 -0.000000456 0.000000121 35 1 -0.000001230 -0.000000432 0.000000100 36 1 -0.000000671 0.000000176 -0.000000467 37 1 0.000000794 -0.000000784 0.000000549 38 1 0.000001388 -0.000000747 -0.000000258 39 1 0.000001113 -0.000000513 0.000000413 40 1 -0.000000016 -0.000000313 0.000000339 41 1 0.000000050 0.000000010 -0.000000203 42 1 -0.000000156 0.000001092 -0.000000527 43 1 0.000000540 0.000000413 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003385 RMS 0.000000628 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= -5.70D-10 DEPred=-4.09D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.63D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00092 0.00310 0.00561 0.00698 0.01006 Eigenvalues --- 0.01339 0.01538 0.01564 0.01710 0.01794 Eigenvalues --- 0.01825 0.01852 0.02019 0.02053 0.02062 Eigenvalues --- 0.02117 0.02125 0.02133 0.02162 0.02166 Eigenvalues --- 0.02167 0.02195 0.02200 0.02204 0.02225 Eigenvalues --- 0.02269 0.02314 0.02399 0.02456 0.02478 Eigenvalues --- 0.02501 0.03008 0.04031 0.04687 0.05356 Eigenvalues --- 0.05570 0.06057 0.06450 0.06548 0.07292 Eigenvalues --- 0.08201 0.08307 0.09295 0.12678 0.14080 Eigenvalues --- 0.15681 0.15860 0.15928 0.15963 0.15992 Eigenvalues --- 0.16001 0.16011 0.16012 0.16049 0.16195 Eigenvalues --- 0.16352 0.17705 0.19563 0.22051 0.22872 Eigenvalues --- 0.23006 0.23334 0.23492 0.23650 0.23986 Eigenvalues --- 0.24029 0.24618 0.24794 0.24914 0.24962 Eigenvalues --- 0.25027 0.25105 0.25899 0.26310 0.27065 Eigenvalues --- 0.27354 0.29217 0.31508 0.34270 0.34478 Eigenvalues --- 0.34700 0.34710 0.34902 0.35166 0.35279 Eigenvalues --- 0.35307 0.35372 0.35467 0.35519 0.35778 Eigenvalues --- 0.35933 0.35976 0.36338 0.36775 0.40727 Eigenvalues --- 0.41086 0.41453 0.41922 0.42026 0.42329 Eigenvalues --- 0.43766 0.44216 0.44753 0.45405 0.45786 Eigenvalues --- 0.46113 0.46524 0.47060 0.47419 0.48513 Eigenvalues --- 0.49704 0.51210 0.51597 0.52272 0.53534 Eigenvalues --- 0.54055 0.55016 0.55931 0.56650 0.60472 Eigenvalues --- 0.64554 0.68074 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.28137086D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.19858159D-04 Quartic linear search produced a step of 0.16689. Iteration 1 RMS(Cart)= 0.00010817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36508 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54118 0.00000 -0.00000 -0.00000 -0.00000 2.54118 R4 2.57896 -0.00000 0.00000 -0.00000 -0.00000 2.57896 R5 1.82662 0.00000 -0.00000 0.00000 -0.00000 1.82662 R6 2.66988 -0.00000 0.00000 0.00001 0.00001 2.66989 R7 2.56922 -0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53042 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R15 2.19710 -0.00000 0.00000 -0.00000 0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R18 2.92421 0.00000 -0.00000 0.00000 0.00000 2.92421 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96096 -0.00000 -0.00000 -0.00001 -0.00001 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64058 -0.00000 0.00000 -0.00000 -0.00000 2.64058 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63715 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64682 -0.00000 0.00000 -0.00000 -0.00000 2.64682 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 0.00000 -0.00000 -0.00000 -0.00000 2.57929 R31 2.61880 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 -0.00000 0.00000 0.00000 2.64033 R34 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R35 2.77748 -0.00000 -0.00000 -0.00000 -0.00000 2.77748 R36 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65026 -0.00000 -0.00000 -0.00000 -0.00000 2.65026 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R40 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 0.00000 2.64970 R43 2.70239 0.00000 -0.00000 0.00000 0.00000 2.70239 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R46 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 A1 1.55084 0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89475 A3 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95761 -0.00000 -0.00000 -0.00000 -0.00000 1.95761 A9 2.01270 0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12038 0.00000 0.00000 0.00000 0.00000 2.12038 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 -0.00000 -0.00000 -0.00000 1.93335 A16 1.87943 -0.00000 -0.00000 -0.00000 -0.00000 1.87942 A17 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 -0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 0.00000 -0.00000 -0.00001 -0.00001 1.82901 A22 1.94810 -0.00000 0.00000 -0.00000 -0.00000 1.94810 A23 1.95997 -0.00000 -0.00000 -0.00001 -0.00001 1.95996 A24 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A25 1.95989 -0.00000 0.00000 -0.00000 -0.00000 1.95988 A26 1.86483 0.00000 -0.00000 0.00002 0.00001 1.86484 A27 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08483 A28 2.11680 0.00000 -0.00000 0.00000 -0.00000 2.11680 A29 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A30 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A31 2.13027 0.00000 -0.00000 -0.00000 -0.00000 2.13027 A32 2.06951 -0.00000 0.00000 0.00000 0.00000 2.06951 A33 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A35 2.11962 0.00000 -0.00000 -0.00000 -0.00000 2.11961 A36 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05192 A37 2.07607 -0.00000 -0.00000 -0.00000 -0.00000 2.07607 A38 2.15329 0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13174 0.00000 -0.00000 0.00000 0.00000 2.13174 A40 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06806 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A43 2.22462 0.00000 0.00000 0.00000 0.00000 2.22462 A44 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 A45 2.01018 0.00000 -0.00000 0.00000 -0.00000 2.01018 A46 1.96597 0.00000 -0.00000 0.00000 0.00000 1.96597 A47 2.19464 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 -0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10350 0.00000 0.00000 0.00000 0.00000 2.10350 A51 2.23241 -0.00000 -0.00000 -0.00000 -0.00000 2.23241 A52 2.00320 -0.00000 0.00000 0.00000 0.00000 2.00320 A53 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09235 A54 2.18750 0.00000 -0.00000 -0.00000 -0.00000 2.18749 A55 2.12275 -0.00000 -0.00000 -0.00000 -0.00000 2.12275 A56 2.07998 0.00000 -0.00000 0.00000 0.00000 2.07998 A57 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A58 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10440 -0.00000 -0.00000 -0.00000 -0.00000 2.10440 A60 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A61 2.08893 0.00000 -0.00000 -0.00000 -0.00000 2.08893 A62 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A63 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A65 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00578 -0.00000 0.00000 -0.00001 -0.00001 -0.00580 D2 3.08176 0.00000 -0.00000 -0.00000 -0.00000 3.08175 D3 -0.00196 0.00000 -0.00000 0.00001 0.00001 -0.00195 D4 3.11983 0.00000 -0.00000 -0.00001 -0.00001 3.11982 D5 -2.88491 -0.00000 -0.00001 -0.00003 -0.00003 -2.88494 D6 -0.82769 -0.00000 -0.00000 -0.00003 -0.00003 -0.82772 D7 1.26608 0.00000 -0.00000 -0.00002 -0.00002 1.26605 D8 0.00426 0.00000 -0.00000 0.00003 0.00002 0.00428 D9 3.13751 0.00000 -0.00000 0.00001 0.00001 3.13751 D10 -0.01256 -0.00000 0.00000 -0.00003 -0.00002 -0.01259 D11 3.12810 -0.00000 -0.00000 -0.00001 -0.00001 3.12809 D12 -0.01319 -0.00000 0.00000 -0.00000 -0.00000 -0.01319 D13 -3.01665 -0.00000 -0.00001 -0.00002 -0.00003 -3.01668 D14 0.00553 -0.00000 0.00000 -0.00002 -0.00001 0.00551 D15 -3.12788 0.00000 -0.00000 0.00001 0.00000 -3.12788 D16 0.01710 0.00000 -0.00000 0.00002 0.00002 0.01712 D17 -3.12361 0.00000 0.00000 0.00001 0.00001 -3.12361 D18 3.00562 0.00000 0.00001 0.00004 0.00004 3.00566 D19 -0.13509 -0.00000 0.00001 0.00002 0.00003 -0.13506 D20 1.73473 -0.00000 0.00001 0.00003 0.00003 1.73477 D21 -0.37362 -0.00000 0.00001 0.00003 0.00003 -0.37358 D22 -2.46266 0.00000 0.00001 0.00003 0.00004 -2.46262 D23 -1.23934 0.00000 -0.00000 0.00001 0.00000 -1.23934 D24 2.93549 0.00000 -0.00000 0.00001 0.00001 2.93550 D25 0.84645 0.00000 -0.00000 0.00001 0.00001 0.84646 D26 0.01220 0.00000 -0.00000 0.00001 0.00001 0.01221 D27 -3.07792 -0.00000 0.00000 0.00000 0.00000 -3.07792 D28 -0.01405 0.00000 -0.00000 -0.00000 -0.00000 -0.01405 D29 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D30 1.20746 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88025 0.00000 -0.00000 0.00001 0.00001 -0.88024 D32 -2.94347 -0.00000 -0.00000 -0.00001 -0.00001 -2.94348 D33 -2.99562 -0.00000 -0.00000 -0.00000 -0.00000 -2.99562 D34 1.19986 0.00000 -0.00000 0.00000 0.00000 1.19987 D35 -0.86336 -0.00000 -0.00000 -0.00002 -0.00002 -0.86338 D36 -0.89676 0.00000 -0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98446 0.00000 -0.00000 0.00000 0.00000 -2.98446 D38 1.23550 -0.00000 -0.00000 -0.00001 -0.00002 1.23548 D39 -0.08941 0.00000 -0.00000 -0.00001 -0.00001 -0.08942 D40 -3.11707 -0.00000 0.00000 -0.00001 -0.00001 -3.11708 D41 1.92285 0.00000 -0.00000 -0.00001 -0.00001 1.92283 D42 -1.10480 0.00000 -0.00000 -0.00002 -0.00002 -1.10482 D43 -2.23831 -0.00000 -0.00000 -0.00001 -0.00001 -2.23832 D44 1.01722 -0.00000 0.00000 -0.00001 -0.00001 1.01721 D45 0.12685 0.00000 0.00001 0.00005 0.00006 0.12691 D46 -3.00776 0.00000 0.00001 0.00003 0.00003 -3.00772 D47 -1.92919 0.00000 0.00001 0.00006 0.00007 -1.92912 D48 1.21938 0.00000 0.00001 0.00004 0.00005 1.21943 D49 2.26835 0.00000 0.00001 0.00005 0.00006 2.26841 D50 -0.86626 -0.00000 0.00001 0.00003 0.00004 -0.86622 D51 -3.05762 -0.00000 -0.00000 -0.00001 -0.00001 -3.05763 D52 0.00477 -0.00000 0.00000 0.00001 0.00001 0.00478 D53 -0.02729 -0.00000 -0.00000 -0.00000 -0.00000 -0.02730 D54 3.03510 0.00000 0.00000 0.00001 0.00001 3.03511 D55 0.02793 -0.00000 0.00000 0.00000 0.00000 0.02794 D56 3.10926 0.00000 -0.00000 0.00001 0.00001 3.10926 D57 -3.00028 -0.00000 0.00000 -0.00000 -0.00000 -3.00028 D58 0.08105 0.00000 -0.00000 0.00000 0.00000 0.08105 D59 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D60 -0.06173 -0.00000 0.00000 0.00000 0.00000 -0.06172 D61 0.07477 -0.00000 -0.00000 -0.00001 -0.00001 0.07476 D62 -3.12689 -0.00000 -0.00000 -0.00001 -0.00001 -3.12690 D63 -3.10666 -0.00000 0.00000 0.00000 0.00000 -3.10666 D64 0.09893 0.00000 0.00000 0.00000 0.00000 0.09894 D65 0.09572 -0.00000 0.00000 0.00000 0.00000 0.09572 D66 -2.98188 0.00000 0.00000 0.00000 0.00000 -2.98188 D67 -0.04127 0.00000 -0.00000 -0.00000 -0.00000 -0.04127 D68 3.03326 0.00000 -0.00000 -0.00000 -0.00000 3.03325 D69 3.03325 0.00000 -0.00000 0.00001 0.00000 3.03325 D70 -0.04652 -0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07566 -0.00000 -0.00000 -0.00004 -0.00004 0.07562 D72 -3.12447 -0.00000 -0.00000 -0.00003 -0.00003 -3.12450 D73 -3.07278 -0.00000 0.00000 -0.00002 -0.00002 -3.07280 D74 0.01028 -0.00000 -0.00000 -0.00001 -0.00001 0.01027 D75 0.00952 -0.00000 0.00000 -0.00001 -0.00000 0.00951 D76 3.13323 -0.00000 -0.00000 -0.00001 -0.00001 3.13322 D77 -3.11045 0.00000 0.00000 0.00001 0.00001 -3.11044 D78 0.01326 0.00000 0.00000 0.00001 0.00001 0.01327 D79 -2.96980 0.00000 0.00002 0.00010 0.00012 -2.96968 D80 0.16986 0.00000 0.00002 0.00010 0.00012 0.16998 D81 0.19051 0.00000 0.00003 0.00010 0.00013 0.19064 D82 -2.95301 0.00000 0.00003 0.00010 0.00013 -2.95288 D83 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D84 0.01999 0.00000 0.00000 0.00001 0.00001 0.02000 D85 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D86 -3.11967 0.00000 0.00000 0.00001 0.00001 -3.11966 D87 3.13694 -0.00000 -0.00000 -0.00000 -0.00000 3.13693 D88 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D89 -0.00654 -0.00000 -0.00000 -0.00000 -0.00000 -0.00654 D90 3.13670 -0.00000 -0.00000 -0.00000 -0.00000 3.13670 D91 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D93 3.12446 -0.00000 -0.00000 -0.00001 -0.00001 3.12445 D94 -0.01193 -0.00000 -0.00000 -0.00001 -0.00001 -0.01193 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D97 3.13384 -0.00000 -0.00000 -0.00000 -0.00001 3.13383 D98 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D99 0.00299 0.00000 0.00000 0.00000 0.00000 0.00300 D100 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D101 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000618 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-3.378208D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189342 5.321901 7.766833 2 9 0 -0.088190 7.408376 1.301623 3 9 0 3.020170 10.138234 4.854957 4 8 0 2.705058 5.902175 5.079814 5 1 0 1.752631 5.741428 5.042779 6 7 0 4.798216 6.207766 1.522511 7 7 0 4.794891 8.213816 2.571973 8 7 0 4.682204 7.206950 3.466388 9 7 0 1.889378 7.703709 8.785114 10 7 0 -0.107615 9.176293 15.968873 11 6 0 4.864885 7.562280 1.426174 12 6 0 4.673452 6.022993 2.822032 13 6 0 4.423170 7.484525 4.852966 14 6 0 2.922596 7.294595 5.179670 15 6 0 2.067518 8.088878 4.134190 16 6 0 1.310824 7.388374 3.191191 17 6 0 0.634894 8.094532 2.204200 18 6 0 0.635733 9.494910 2.177151 19 6 0 1.424240 10.148607 3.094553 20 6 0 2.149162 9.478624 4.037195 21 6 0 2.568995 7.821718 6.509341 22 6 0 2.207775 7.097592 7.634339 23 6 0 1.755165 5.482039 9.397807 24 6 0 1.646231 6.824142 9.770716 25 6 0 1.277031 7.307317 11.108804 26 6 0 1.213818 6.443150 12.210811 27 6 0 0.857374 6.919850 13.463116 28 6 0 0.560136 8.279652 13.629591 29 6 0 0.626095 9.153873 12.535315 30 6 0 0.983005 8.666890 11.287671 31 6 0 0.192005 8.774938 14.919630 32 1 0 4.975504 8.084011 0.485682 33 1 0 4.574876 5.080515 3.339477 34 1 0 1.290716 6.305573 3.159607 35 1 0 -0.025503 10.009230 1.480854 36 1 0 2.582099 8.898430 6.638322 37 1 0 1.580423 4.606188 10.008438 38 1 0 1.456593 5.390899 12.101862 39 1 0 0.811599 6.249610 14.315186 40 1 0 0.396022 10.205652 12.671011 41 1 0 1.037731 9.332545 10.432929 42 1 0 4.726273 8.511327 5.046679 43 1 0 4.998479 6.801891 5.483622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165157 0.000000 3 F 5.689144 5.453459 0.000000 4 O 2.796918 4.934127 4.253710 0.000000 5 H 2.790553 4.490388 4.579719 0.966607 0.000000 6 N 6.825140 5.036588 5.451166 4.138732 4.678178 7 N 6.491428 5.109501 3.473476 4.000044 4.633890 8 N 5.316164 5.242465 3.644572 2.866127 3.635267 9 N 2.607658 7.746008 4.759384 4.200012 4.227802 10 N 9.349107 14.773426 11.585659 11.713350 11.603375 11 C 7.237526 4.957031 4.668518 4.557399 5.107001 12 C 5.577938 5.186923 4.878661 2.997791 3.679972 13 C 4.261168 5.741969 3.001763 2.346742 3.194714 14 C 3.335055 4.910909 2.863781 1.412843 1.949329 15 C 4.568052 3.624031 2.372111 2.466238 2.536771 16 C 5.096921 2.351193 3.640290 2.778412 2.517142 17 C 6.406768 1.344733 4.110082 4.166673 3.852786 18 C 7.146485 2.375760 3.642809 5.061156 4.852619 19 C 6.761114 3.607064 2.376157 4.859418 4.829767 20 C 5.584815 4.095733 1.364725 3.766572 3.890382 21 C 2.823917 5.861042 2.882150 2.397228 2.672987 22 C 1.780722 6.743243 4.198863 2.863897 2.960154 23 C 1.695355 8.523903 6.627056 4.441156 4.362746 24 C 2.562663 8.664588 6.085688 4.896498 4.851492 25 C 3.992863 9.902264 7.082600 6.353141 6.282901 26 C 4.685914 11.028929 8.427641 7.305311 7.222424 27 C 6.064258 12.207976 9.441191 8.644614 8.549400 28 C 6.765688 12.375712 9.300554 9.129719 9.033159 29 C 6.313967 11.390909 8.104842 8.395244 8.309751 30 C 5.004048 10.121881 6.906135 7.010464 6.938971 31 C 8.189953 13.689271 10.542995 10.554155 10.449398 32 H 8.270859 5.173320 5.209004 5.569684 6.053242 33 H 5.034930 5.596067 5.504026 2.683303 3.362010 34 H 4.796006 2.563135 4.533708 2.418737 2.019397 35 H 8.148013 2.607776 4.547234 6.105438 5.836369 36 H 3.770855 6.150696 2.215719 3.379587 3.633240 37 H 2.430600 9.297588 7.696412 5.218785 5.096684 38 H 4.397062 11.095122 8.803385 7.150470 7.073977 39 H 6.755719 13.095999 10.463991 9.433875 9.333880 40 H 7.149684 11.718456 8.245083 9.026507 8.942013 41 H 4.951721 9.399515 5.974360 6.572918 6.516204 42 H 4.899765 6.198468 2.365242 3.300619 4.063854 43 H 3.910840 6.612953 3.929390 2.496463 3.443029 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188717 1.351465 0.000000 9 N 7.965210 6.877888 6.027893 0.000000 10 N 15.542737 14.298177 13.532657 7.600189 0.000000 11 C 1.359571 1.319944 2.078967 7.938995 15.453830 12 C 1.318507 2.208389 1.347971 6.792218 14.340199 13 C 3.586461 2.423422 1.437618 4.682940 12.122437 14 C 4.251348 3.339243 2.457486 3.772815 11.363531 15 C 4.220919 3.145583 2.839073 4.670245 12.081945 16 C 4.042306 3.633663 3.387455 5.632596 12.979898 17 C 4.621454 4.177925 4.331470 6.710805 13.827065 18 C 5.344168 4.369860 4.823984 6.960259 13.815414 19 C 5.420817 3.921453 4.405217 6.210987 13.001541 20 C 4.903023 3.278185 3.450018 5.075485 12.146991 21 C 5.695852 4.539958 3.755416 2.378014 9.923803 22 C 6.697508 5.793675 4.848357 1.339044 8.896431 23 C 8.473908 7.955787 6.835540 2.308511 7.765074 24 C 8.851430 7.979170 7.007726 1.343193 6.857531 25 C 10.271551 9.277638 8.367305 2.435494 5.388004 26 C 11.275773 10.433913 9.438116 3.712249 4.831075 27 C 12.594258 11.653128 10.707303 4.854191 3.507357 28 C 12.993669 11.840964 11.019657 5.056437 2.592700 29 C 12.139522 10.841161 10.123634 4.214602 3.511146 30 C 10.768541 9.523610 8.774279 2.830552 4.833486 31 C 14.397581 13.189620 12.401501 6.454525 1.162655 32 H 2.150986 2.098113 3.120876 8.862808 16.332800 33 H 2.149870 3.233426 2.132920 6.614227 14.078450 34 H 3.871976 4.033106 3.522610 5.827479 13.201275 35 H 6.141753 5.258350 5.827317 7.895214 14.512174 36 H 6.190506 4.679780 4.163257 2.552633 9.714471 37 H 9.215758 8.868416 7.693076 3.344639 7.698189 38 H 11.124584 10.484841 9.395425 4.066596 5.632914 39 H 13.399529 12.554990 11.558309 5.818738 3.484983 40 H 12.635325 11.194107 10.587193 4.856957 3.491292 41 H 10.163712 8.784215 8.144509 2.468543 5.655343 42 H 4.210858 2.493470 2.049552 4.761945 11.962565 43 H 4.010422 3.242327 2.081667 4.623811 11.901700 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456018 2.514639 0.000000 14 C 4.234723 3.200145 1.547428 0.000000 15 C 3.928856 3.574987 2.535937 1.566867 0.000000 16 C 3.972012 3.647988 3.529510 2.561377 1.397333 17 C 4.333756 4.580714 4.662521 3.837564 2.403602 18 C 4.710069 5.364071 5.054336 4.368781 2.803023 19 C 4.616343 5.258549 4.379832 3.839032 2.395232 20 C 4.226696 4.448601 3.132575 2.583299 1.395517 21 C 5.583637 4.610900 2.509032 1.473403 2.442170 22 C 6.768860 5.512950 3.576832 2.564210 3.640517 23 C 8.805946 7.214558 5.637711 4.737186 5.882078 24 C 8.974183 7.621687 5.686102 4.788333 5.792017 25 C 10.329134 9.047417 7.004648 6.153265 7.062644 26 C 11.440766 10.014728 8.094584 7.285727 8.286678 27 C 12.702788 11.340171 9.336405 8.545236 9.479449 28 C 12.960281 11.781987 9.622080 8.829084 9.616197 29 C 11.996396 10.978679 8.730578 7.926938 8.590159 30 C 10.655434 9.606073 7.391762 6.553844 7.258275 31 C 14.331075 13.191226 10.995711 10.223226 10.968772 32 H 1.081187 3.130106 4.442704 5.183737 4.665620 33 H 3.147060 1.079690 2.844807 3.319411 3.996080 34 H 4.166387 3.411262 3.750954 2.778822 2.175640 35 H 5.468679 6.306269 6.126660 5.453602 3.886989 36 H 5.844903 5.215934 2.928509 2.194513 2.681575 37 H 9.653052 7.951012 6.553238 5.687350 6.846399 38 H 11.414975 9.841899 8.107425 7.327343 8.434223 39 H 13.574935 12.126741 10.203042 9.434296 10.421753 40 H 12.385657 11.523603 9.205666 8.424845 8.952762 41 H 9.944978 9.060759 6.783241 5.941606 6.502406 42 H 3.745392 3.338211 1.087989 2.179765 2.842548 43 H 4.130245 2.792201 1.093022 2.155095 3.473879 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433417 1.400639 0.000000 19 C 2.764252 2.373820 1.375024 0.000000 20 C 2.405759 2.751107 2.398020 1.364904 0.000000 21 C 3.575038 4.727516 5.030402 4.287849 3.005512 22 C 4.542096 5.740579 6.164361 5.525602 4.314185 23 C 6.507967 7.734863 8.336314 7.849674 6.698066 24 C 6.612186 7.738789 8.112727 7.461400 6.338176 25 C 7.918099 8.962366 9.217985 8.504282 7.448680 26 C 9.069531 10.158468 10.503416 9.842807 8.769092 27 C 10.292598 11.322215 11.578129 10.874434 9.852108 28 C 10.503243 11.427135 11.516986 10.734370 9.796765 29 C 9.534070 10.385289 10.363782 9.526517 8.639632 30 C 8.203356 9.108140 9.154660 8.337706 7.388385 31 C 11.862993 12.741321 12.770514 11.968200 11.079397 32 H 4.607990 4.668437 4.866756 4.866235 4.748304 33 H 4.000280 5.088871 6.029488 5.972608 5.070923 34 H 1.083448 2.131497 3.400895 3.845903 3.402256 35 H 3.402926 2.150679 1.089306 2.173754 3.397880 36 H 3.972294 4.909103 4.903690 3.932160 2.699986 37 H 7.368045 8.600505 9.280145 8.862539 7.727861 38 H 9.132974 10.293130 10.771100 10.186680 9.067966 39 H 11.193269 12.251977 12.565620 11.894541 10.855999 40 H 9.931812 10.680263 10.520633 9.631668 8.839958 41 H 7.503143 8.331082 8.267155 7.393721 6.493230 42 H 4.045881 4.999279 5.092558 4.170720 2.931932 43 H 4.381553 5.609492 6.100710 5.448242 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385806 0.000000 23 C 3.805214 2.434068 0.000000 24 C 3.533160 2.225806 1.397201 0.000000 25 C 4.805085 3.603079 2.547109 1.469777 0.000000 26 C 6.020276 4.728673 3.021554 2.507230 1.401856 27 C 7.217895 5.985802 4.404551 3.776940 2.422608 28 C 7.412367 6.328905 5.211788 4.264860 2.795308 29 C 6.470075 5.545230 4.959952 3.756506 2.422483 30 C 5.105107 4.160480 3.783001 2.477245 1.402456 31 C 8.791569 7.742887 6.616433 5.694883 4.225351 32 H 6.491883 7.728948 9.826841 9.944002 11.275312 33 H 4.646050 5.302603 6.694427 7.278601 8.729081 34 H 3.892738 4.635894 6.309442 6.640939 8.012079 35 H 6.066490 7.164533 9.292167 9.036663 10.084361 36 H 1.084489 2.091694 4.468814 3.871745 4.921387 37 H 4.853925 3.498144 1.081905 2.231628 2.932397 38 H 6.198598 4.841058 2.722015 2.743062 2.165887 39 H 8.154213 6.877652 5.065580 4.656061 3.408263 40 H 6.954936 6.189552 5.905392 4.627023 3.408374 41 H 4.474585 3.767775 4.051245 2.664748 2.148399 42 H 2.696069 3.877817 6.077531 5.886406 7.077872 43 H 2.827461 3.535682 5.251850 5.442172 6.763675 26 27 28 29 30 26 C 0.000000 27 C 1.386565 0.000000 28 C 2.411012 1.401829 0.000000 29 C 2.792622 2.430054 1.402160 0.000000 30 C 2.418777 2.792936 2.411092 1.386057 0.000000 31 C 3.717396 2.450612 1.430045 2.452954 3.718667 32 H 12.422615 13.664848 13.867087 12.855179 11.530948 33 H 9.584052 10.940340 11.499525 10.805025 9.430663 34 H 9.052576 10.330897 10.679481 9.821326 8.469707 35 H 11.374744 12.405577 12.285203 11.106634 9.949503 36 H 6.241252 7.312132 7.304045 6.218178 4.922109 37 H 2.891242 4.220265 5.258144 5.289356 4.299145 38 H 1.085376 2.133019 3.388582 3.877832 3.408711 39 H 2.151193 1.085053 2.157393 3.411319 3.877947 40 H 3.877756 3.411271 2.157611 1.085166 2.150806 41 H 3.397127 3.877584 3.399313 2.149743 1.084746 42 H 8.242541 9.398808 9.543414 8.561775 7.279165 43 H 7.727058 8.990828 9.393587 8.624149 7.299948 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921233 4.162407 0.000000 34 H 12.066610 4.887778 3.509818 0.000000 35 H 13.497092 5.450404 6.993582 4.274075 0.000000 36 H 8.620201 6.651815 5.424943 4.526813 5.884976 37 H 6.589840 10.691337 7.325761 7.062459 10.222110 38 H 4.581563 12.432667 9.305881 8.990443 11.676103 39 H 2.669556 14.558788 11.661699 11.166003 13.399834 40 H 2.672986 13.189209 11.437105 10.318813 11.199816 41 H 4.599637 10.770915 8.994899 7.882118 9.040355 42 H 10.867578 4.587745 3.835092 4.497716 6.126843 43 H 10.771878 5.159822 2.782073 4.403962 7.179803 36 37 38 39 40 36 H 0.000000 37 H 5.548367 0.000000 38 H 6.589370 2.239092 0.000000 39 H 8.311748 4.673329 2.460123 0.000000 40 H 6.548366 6.312376 4.962921 4.304217 0.000000 41 H 4.119778 4.776312 4.300855 4.962614 2.486587 42 H 2.698270 7.054469 8.378752 10.312384 8.930411 43 H 3.401132 6.080968 7.637863 9.789356 9.188403 41 42 43 41 H 0.000000 42 H 6.579622 0.000000 43 H 6.825494 1.785270 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406159 0.0578814 0.0550403 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4750725775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4301397282 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000124 0.000074 -0.000046 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2145 405. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 0.000002314 0.000000074 2 9 -0.000001803 -0.000001495 -0.000001164 3 9 -0.000003045 -0.000000973 -0.000002125 4 8 0.000002681 0.000003441 0.000000015 5 1 -0.000002281 -0.000000334 -0.000000016 6 7 -0.000002396 0.000001178 -0.000001803 7 7 -0.000002072 0.000001109 0.000000240 8 7 0.000001268 0.000000933 -0.000001402 9 7 0.000000466 0.000000334 0.000001097 10 7 0.000000888 -0.000000791 -0.000000376 11 6 0.000001406 -0.000000257 0.000000748 12 6 0.000000280 0.000000847 0.000001202 13 6 -0.000000213 0.000001047 -0.000000247 14 6 -0.000003054 -0.000002676 0.000001345 15 6 -0.000001091 0.000000224 -0.000003119 16 6 0.000000440 -0.000000942 0.000001073 17 6 0.000000794 0.000003663 0.000002181 18 6 -0.000001152 -0.000002907 -0.000000114 19 6 -0.000002521 0.000000433 -0.000000873 20 6 0.000003646 0.000000677 0.000003661 21 6 0.000000459 -0.000001368 0.000000874 22 6 0.000001189 -0.000001927 -0.000000912 23 6 0.000000538 -0.000000308 -0.000000600 24 6 0.000000516 -0.000000446 0.000000310 25 6 0.000000442 0.000000587 -0.000000106 26 6 0.000001014 0.000000022 0.000000099 27 6 0.000000776 0.000000373 -0.000000039 28 6 0.000001055 -0.000001098 -0.000001188 29 6 0.000000191 -0.000000595 0.000001076 30 6 0.000000146 -0.000001348 -0.000000419 31 6 0.000000087 0.000000030 0.000001800 32 1 -0.000000828 0.000000650 -0.000000627 33 1 0.000000481 0.000000188 -0.000000326 34 1 -0.000000281 -0.000000338 -0.000000202 35 1 -0.000001037 -0.000000149 0.000000023 36 1 -0.000000455 0.000000161 -0.000000353 37 1 0.000000875 -0.000000302 0.000000251 38 1 0.000001306 -0.000000546 -0.000000165 39 1 0.000001100 -0.000000521 0.000000424 40 1 -0.000000033 -0.000000235 0.000000294 41 1 0.000000040 -0.000000088 -0.000000008 42 1 -0.000000488 0.000001181 -0.000000305 43 1 0.000000308 0.000000255 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003663 RMS 0.000001272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003237 RMS 0.000000592 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= -4.06D-10 DEPred=-3.38D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.13D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00077 0.00269 0.00565 0.00658 0.01011 Eigenvalues --- 0.01338 0.01515 0.01565 0.01711 0.01794 Eigenvalues --- 0.01825 0.01843 0.02019 0.02051 0.02062 Eigenvalues --- 0.02104 0.02124 0.02129 0.02165 0.02167 Eigenvalues --- 0.02171 0.02195 0.02200 0.02206 0.02211 Eigenvalues --- 0.02231 0.02315 0.02405 0.02476 0.02489 Eigenvalues --- 0.02555 0.03469 0.04375 0.04682 0.05378 Eigenvalues --- 0.05580 0.06126 0.06452 0.06605 0.07819 Eigenvalues --- 0.08202 0.08275 0.09322 0.12686 0.14097 Eigenvalues --- 0.15683 0.15819 0.15927 0.15956 0.15989 Eigenvalues --- 0.16001 0.16008 0.16016 0.16083 0.16157 Eigenvalues --- 0.16303 0.17347 0.19551 0.22044 0.22905 Eigenvalues --- 0.23023 0.23323 0.23602 0.23816 0.23980 Eigenvalues --- 0.24031 0.24688 0.24853 0.24933 0.24963 Eigenvalues --- 0.25030 0.25067 0.25899 0.26403 0.27108 Eigenvalues --- 0.27361 0.29233 0.31460 0.34186 0.34430 Eigenvalues --- 0.34709 0.34884 0.34933 0.35198 0.35277 Eigenvalues --- 0.35307 0.35389 0.35459 0.35532 0.35789 Eigenvalues --- 0.35935 0.36087 0.36352 0.36744 0.40790 Eigenvalues --- 0.41031 0.41458 0.41980 0.42327 0.42817 Eigenvalues --- 0.43786 0.44024 0.44907 0.45400 0.45636 Eigenvalues --- 0.46127 0.46539 0.46974 0.47334 0.48382 Eigenvalues --- 0.48852 0.51074 0.51744 0.52280 0.53530 Eigenvalues --- 0.54117 0.55004 0.55914 0.56382 0.59435 Eigenvalues --- 0.61881 0.68721 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.10124609D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.72087514D-04 Quartic linear search produced a step of 0.30602. Iteration 1 RMS(Cart)= 0.00013873 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36508 -0.00000 0.00000 -0.00000 -0.00000 3.36508 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20375 R3 2.54118 0.00000 -0.00000 0.00000 0.00000 2.54118 R4 2.57896 -0.00000 -0.00000 -0.00000 -0.00000 2.57895 R5 1.82662 0.00000 -0.00000 0.00000 0.00000 1.82662 R6 2.66989 -0.00000 0.00000 0.00000 0.00000 2.66989 R7 2.56922 -0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54729 R12 2.71670 -0.00000 0.00000 0.00000 0.00000 2.71671 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92421 0.00000 0.00000 0.00000 0.00000 2.92422 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 -0.00000 -0.00001 -0.00001 2.96094 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64058 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R25 2.62508 0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64682 -0.00000 -0.00000 -0.00000 -0.00000 2.64682 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57929 0.00000 -0.00000 0.00000 0.00000 2.57929 R31 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04450 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77748 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65026 -0.00000 -0.00000 -0.00000 -0.00000 2.65026 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05106 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70239 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R46 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89475 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 -0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95761 -0.00000 -0.00000 -0.00000 -0.00000 1.95761 A9 2.01270 0.00000 -0.00000 0.00000 0.00000 2.01270 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A11 2.12038 -0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 -0.00000 0.00000 0.00000 0.00000 2.21846 A14 2.13910 0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 -0.00000 -0.00001 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 -0.00000 0.00000 -0.00000 1.91777 A21 1.82901 0.00000 -0.00000 -0.00000 -0.00000 1.82900 A22 1.94810 -0.00000 -0.00000 -0.00000 -0.00001 1.94809 A23 1.95996 -0.00000 -0.00000 -0.00000 -0.00000 1.95996 A24 1.90298 -0.00000 0.00000 -0.00000 0.00000 1.90298 A25 1.95988 -0.00000 -0.00000 -0.00000 -0.00000 1.95988 A26 1.86484 0.00000 0.00000 0.00001 0.00001 1.86486 A27 2.08483 -0.00000 0.00000 0.00000 0.00000 2.08483 A28 2.11680 0.00000 -0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 0.00000 -0.00000 -0.00000 -0.00000 2.07604 A30 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08077 A31 2.13027 0.00000 -0.00000 -0.00000 -0.00000 2.13027 A32 2.06951 -0.00000 0.00000 0.00000 0.00000 2.06951 A33 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11961 0.00000 -0.00000 0.00000 0.00000 2.11962 A36 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05192 A37 2.07607 0.00000 -0.00000 -0.00000 -0.00000 2.07607 A38 2.15329 -0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13174 0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 A41 2.11246 -0.00000 -0.00000 0.00000 0.00000 2.11246 A42 2.10106 -0.00000 -0.00000 -0.00000 -0.00000 2.10106 A43 2.22462 0.00000 0.00000 0.00000 0.00000 2.22462 A44 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 A45 2.01018 0.00000 -0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 -0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10350 0.00000 0.00000 0.00000 0.00000 2.10351 A51 2.23241 0.00000 -0.00000 -0.00000 -0.00001 2.23240 A52 2.00320 -0.00000 0.00000 0.00000 0.00000 2.00320 A53 2.09235 -0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18749 0.00000 -0.00000 -0.00000 -0.00000 2.18749 A55 2.12275 -0.00000 -0.00000 -0.00000 -0.00001 2.12274 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A58 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10440 -0.00000 -0.00000 -0.00000 -0.00000 2.10439 A60 2.07312 0.00000 0.00000 0.00000 0.00001 2.07313 A61 2.08893 0.00000 -0.00000 -0.00000 -0.00000 2.08893 A62 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A63 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A65 2.09171 0.00000 -0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10329 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 -0.00000 0.00000 0.00000 -0.00579 D2 3.08175 0.00000 -0.00000 0.00000 0.00000 3.08176 D3 -0.00195 -0.00000 0.00000 -0.00001 -0.00000 -0.00196 D4 3.11982 -0.00000 -0.00000 -0.00002 -0.00002 3.11980 D5 -2.88494 -0.00000 -0.00001 -0.00001 -0.00002 -2.88497 D6 -0.82772 -0.00000 -0.00001 -0.00002 -0.00003 -0.82775 D7 1.26605 0.00000 -0.00001 -0.00001 -0.00001 1.26604 D8 0.00428 -0.00000 0.00001 -0.00002 -0.00002 0.00426 D9 3.13751 -0.00000 0.00000 -0.00001 -0.00000 3.13751 D10 -0.01259 0.00000 -0.00001 0.00003 0.00002 -0.01257 D11 3.12809 0.00000 -0.00000 0.00000 -0.00000 3.12808 D12 -0.01319 -0.00000 -0.00000 0.00001 0.00001 -0.01318 D13 -3.01668 0.00000 -0.00001 -0.00000 -0.00001 -3.01669 D14 0.00551 0.00000 -0.00000 0.00001 0.00001 0.00552 D15 -3.12788 -0.00000 0.00000 -0.00001 -0.00001 -3.12789 D16 0.01712 -0.00000 0.00000 -0.00002 -0.00002 0.01710 D17 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12360 D18 3.00566 -0.00000 0.00001 -0.00001 0.00000 3.00567 D19 -0.13506 -0.00000 0.00001 0.00001 0.00002 -0.13503 D20 1.73477 -0.00000 0.00001 0.00002 0.00003 1.73479 D21 -0.37358 -0.00000 0.00001 0.00002 0.00003 -0.37355 D22 -2.46262 -0.00000 0.00001 0.00002 0.00003 -2.46259 D23 -1.23934 0.00000 0.00000 0.00000 0.00000 -1.23934 D24 2.93550 0.00000 0.00000 0.00000 0.00000 2.93550 D25 0.84646 0.00000 0.00000 0.00000 0.00001 0.84646 D26 0.01221 0.00000 0.00000 -0.00000 0.00000 0.01221 D27 -3.07792 -0.00000 0.00000 -0.00000 -0.00000 -3.07792 D28 -0.01405 -0.00000 -0.00000 -0.00000 -0.00000 -0.01406 D29 -3.13882 -0.00000 0.00000 0.00001 0.00001 -3.13881 D30 1.20746 -0.00000 0.00000 0.00001 0.00001 1.20747 D31 -0.88024 0.00000 0.00000 0.00001 0.00002 -0.88022 D32 -2.94348 -0.00000 -0.00000 0.00000 -0.00000 -2.94349 D33 -2.99562 -0.00000 -0.00000 0.00000 0.00000 -2.99562 D34 1.19987 0.00000 0.00000 0.00001 0.00001 1.19987 D35 -0.86338 -0.00000 -0.00001 -0.00000 -0.00001 -0.86339 D36 -0.89676 -0.00000 -0.00000 0.00000 0.00000 -0.89676 D37 -2.98446 0.00000 0.00000 0.00001 0.00001 -2.98445 D38 1.23548 -0.00000 -0.00001 -0.00000 -0.00001 1.23548 D39 -0.08942 0.00000 -0.00000 0.00000 -0.00000 -0.08942 D40 -3.11708 0.00000 -0.00000 -0.00000 -0.00001 -3.11709 D41 1.92283 0.00000 -0.00000 -0.00000 -0.00001 1.92283 D42 -1.10482 0.00000 -0.00001 -0.00001 -0.00002 -1.10484 D43 -2.23832 -0.00000 -0.00000 -0.00000 -0.00000 -2.23832 D44 1.01721 -0.00000 -0.00000 -0.00001 -0.00001 1.01720 D45 0.12691 0.00000 0.00002 0.00003 0.00005 0.12696 D46 -3.00772 0.00000 0.00001 0.00002 0.00003 -3.00770 D47 -1.92912 -0.00000 0.00002 0.00004 0.00006 -1.92906 D48 1.21943 -0.00000 0.00002 0.00002 0.00004 1.21947 D49 2.26841 0.00000 0.00002 0.00003 0.00005 2.26847 D50 -0.86622 0.00000 0.00001 0.00002 0.00003 -0.86619 D51 -3.05763 -0.00000 -0.00000 -0.00001 -0.00001 -3.05764 D52 0.00478 -0.00000 0.00000 0.00000 0.00000 0.00479 D53 -0.02730 -0.00000 -0.00000 -0.00000 -0.00000 -0.02730 D54 3.03511 -0.00000 0.00000 0.00001 0.00001 3.03512 D55 0.02794 -0.00000 0.00000 -0.00000 0.00000 0.02794 D56 3.10926 0.00000 0.00000 0.00001 0.00001 3.10927 D57 -3.00028 -0.00000 -0.00000 -0.00001 -0.00001 -3.00029 D58 0.08105 0.00000 0.00000 0.00001 0.00001 0.08105 D59 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D60 -0.06172 0.00000 0.00000 -0.00000 -0.00000 -0.06172 D61 0.07476 -0.00000 -0.00000 -0.00001 -0.00001 0.07475 D62 -3.12690 -0.00000 -0.00000 -0.00001 -0.00001 -3.12692 D63 -3.10666 -0.00000 0.00000 0.00000 0.00000 -3.10666 D64 0.09894 -0.00000 0.00000 0.00000 0.00000 0.09894 D65 0.09572 -0.00000 0.00000 0.00000 0.00000 0.09572 D66 -2.98188 -0.00000 0.00000 0.00000 0.00000 -2.98187 D67 -0.04127 0.00000 -0.00000 0.00000 -0.00000 -0.04127 D68 3.03325 0.00000 -0.00000 0.00000 -0.00000 3.03325 D69 3.03325 0.00000 0.00000 0.00001 0.00001 3.03326 D70 -0.04652 -0.00000 0.00000 -0.00000 -0.00000 -0.04653 D71 0.07562 -0.00000 -0.00001 -0.00002 -0.00003 0.07559 D72 -3.12450 -0.00000 -0.00001 -0.00002 -0.00003 -3.12453 D73 -3.07280 -0.00000 -0.00001 -0.00001 -0.00001 -3.07281 D74 0.01027 -0.00000 -0.00000 -0.00001 -0.00001 0.01026 D75 0.00951 0.00000 -0.00000 0.00001 0.00000 0.00952 D76 3.13322 0.00000 -0.00000 -0.00000 -0.00001 3.13321 D77 -3.11044 0.00000 0.00000 0.00002 0.00002 -3.11042 D78 0.01327 0.00000 0.00000 0.00001 0.00001 0.01328 D79 -2.96968 0.00000 0.00004 0.00016 0.00020 -2.96948 D80 0.16998 0.00000 0.00004 0.00016 0.00020 0.17018 D81 0.19064 0.00000 0.00004 0.00017 0.00021 0.19085 D82 -2.95288 0.00000 0.00004 0.00017 0.00021 -2.95267 D83 -3.13656 0.00000 0.00000 0.00000 0.00001 -3.13655 D84 0.02000 0.00000 0.00000 0.00002 0.00002 0.02002 D85 0.00696 0.00000 0.00000 0.00001 0.00001 0.00697 D86 -3.11966 0.00000 0.00000 0.00002 0.00002 -3.11964 D87 3.13693 -0.00000 -0.00000 -0.00000 -0.00001 3.13693 D88 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D89 -0.00654 -0.00000 -0.00000 -0.00001 -0.00001 -0.00655 D90 3.13670 -0.00000 -0.00000 -0.00000 -0.00001 3.13669 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12445 -0.00000 -0.00000 -0.00001 -0.00002 3.12443 D94 -0.01193 -0.00000 -0.00000 -0.00001 -0.00001 -0.01194 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D97 3.13383 -0.00000 -0.00000 -0.00001 -0.00001 3.13382 D98 -0.00528 -0.00000 -0.00000 -0.00001 -0.00001 -0.00529 D99 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D100 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D106 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000838 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-3.057473D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189266 5.321910 7.766824 2 9 0 -0.088140 7.408470 1.301537 3 9 0 3.020201 10.138230 4.854962 4 8 0 2.704955 5.902181 5.079796 5 1 0 1.752521 5.741470 5.042760 6 7 0 4.798205 6.207725 1.522536 7 7 0 4.794963 8.213764 2.572020 8 7 0 4.682185 7.206894 3.466420 9 7 0 1.889358 7.703721 8.785117 10 7 0 -0.107575 9.176259 15.968906 11 6 0 4.864963 7.562236 1.426218 12 6 0 4.673399 6.022945 2.822053 13 6 0 4.423129 7.484468 4.852995 14 6 0 2.922539 7.294595 5.179662 15 6 0 2.067519 8.088900 4.134159 16 6 0 1.310829 7.388423 3.191138 17 6 0 0.634941 8.094604 2.204135 18 6 0 0.635814 9.494980 2.177094 19 6 0 1.424317 10.148651 3.094518 20 6 0 2.149204 9.478646 4.037172 21 6 0 2.568935 7.821721 6.509329 22 6 0 2.207725 7.097601 7.634333 23 6 0 1.755120 5.482049 9.397804 24 6 0 1.646217 6.824153 9.770720 25 6 0 1.277038 7.307324 11.108813 26 6 0 1.214064 6.443191 12.210860 27 6 0 0.857629 6.919881 13.463173 28 6 0 0.560162 8.279636 13.629612 29 6 0 0.625887 9.153825 12.535296 30 6 0 0.982790 8.666852 11.287645 31 6 0 0.192037 8.774911 14.919658 32 1 0 4.975641 8.083971 0.485734 33 1 0 4.574748 5.080469 3.339488 34 1 0 1.290686 6.305622 3.159555 35 1 0 -0.025395 10.009320 1.480786 36 1 0 2.582048 8.898433 6.638308 37 1 0 1.580355 4.606202 10.008436 38 1 0 1.457035 5.390982 12.101934 39 1 0 0.812043 6.249670 14.315276 40 1 0 0.395639 10.205568 12.670967 41 1 0 1.037338 9.332482 10.432871 42 1 0 4.726269 8.511258 5.046719 43 1 0 4.998398 6.801808 5.483661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165211 0.000000 3 F 5.689142 5.453459 0.000000 4 O 2.796921 4.934119 4.253709 0.000000 5 H 2.790574 4.490397 4.579715 0.966608 0.000000 6 N 6.825127 5.036566 5.451168 4.138738 4.678201 7 N 6.491415 5.109533 3.473496 4.000061 4.633924 8 N 5.316135 5.242457 3.644581 2.866130 3.635279 9 N 2.607659 7.746072 4.759387 4.200017 4.227811 10 N 9.349098 14.773529 11.585686 11.713352 11.603379 11 C 7.237521 4.957058 4.668531 4.557418 5.107041 12 C 5.577914 5.186898 4.878663 2.997793 3.679986 13 C 4.261127 5.741967 3.001778 2.346741 3.194715 14 C 3.335054 4.910907 2.863779 1.412845 1.949328 15 C 4.568075 3.624031 2.372112 2.466230 2.536771 16 C 5.096963 2.351193 3.640289 2.778405 2.517151 17 C 6.406814 1.344734 4.110080 4.166665 3.852793 18 C 7.146525 2.375760 3.642808 5.061149 4.852619 19 C 6.761140 3.607062 2.376156 4.859410 4.829763 20 C 5.584834 4.095734 1.364723 3.766567 3.890379 21 C 2.823915 5.861052 2.882150 2.397227 2.672976 22 C 1.780722 6.743289 4.198863 2.863900 2.960162 23 C 1.695354 8.523981 6.627056 4.441159 4.362765 24 C 2.562662 8.664669 6.085690 4.896501 4.851506 25 C 3.992859 9.902354 7.082606 6.353142 6.282913 26 C 4.685910 11.029091 8.427614 7.305308 7.222466 27 C 6.064253 12.208137 9.441175 8.644613 8.549436 28 C 6.765679 12.375810 9.300572 9.129719 9.033164 29 C 6.313957 11.390937 8.104895 8.395248 8.309728 30 C 5.004039 10.121896 6.906186 7.010466 6.938944 31 C 8.189944 13.689372 10.543020 10.554156 10.449402 32 H 8.270861 5.173367 5.209020 5.569707 6.053289 33 H 5.034891 5.596012 5.504019 2.683284 3.361997 34 H 4.796047 2.563136 4.533709 2.418729 2.019411 35 H 8.148055 2.607774 4.547234 6.105430 5.836367 36 H 3.770854 6.150693 2.215716 3.379584 3.633223 37 H 2.430603 9.297670 7.696414 5.218790 5.096706 38 H 4.397057 11.095332 8.803321 7.150458 7.074044 39 H 6.755717 13.096204 10.463958 9.433873 9.333935 40 H 7.149674 11.718436 8.245168 9.026514 8.941971 41 H 4.951710 9.399457 5.974449 6.572923 6.516146 42 H 4.899724 6.198472 2.365265 3.300618 4.063855 43 H 3.910774 6.612947 3.929407 2.496461 3.443027 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188717 1.351464 0.000000 9 N 7.965204 6.877882 6.027874 0.000000 10 N 15.542730 14.298175 13.532640 7.600193 0.000000 11 C 1.359571 1.319944 2.078966 7.938995 15.453834 12 C 1.318509 2.208389 1.347969 6.792203 14.340182 13 C 3.586462 2.423423 1.437619 4.682911 12.122414 14 C 4.251350 3.339257 2.457487 3.772818 11.363540 15 C 4.220905 3.145603 2.839065 4.670280 12.081995 16 C 4.042286 3.633688 3.387444 5.632646 12.979968 17 C 4.621435 4.177957 4.331463 6.710862 13.827155 18 C 5.344155 4.369897 4.823983 6.960313 13.815509 19 C 5.420806 3.921484 4.405217 6.211028 13.001619 20 C 4.903012 3.278207 3.450016 5.075516 12.147048 21 C 5.695853 4.539967 3.755414 2.378015 9.923813 22 C 6.697502 5.793672 4.848340 1.339045 8.896433 23 C 8.473891 7.955768 6.835505 2.308512 7.765062 24 C 8.851416 7.979154 7.007696 1.343194 6.857528 25 C 10.271536 9.277622 8.367275 2.435494 5.388002 26 C 11.275717 10.433839 9.438027 3.712233 4.831076 27 C 12.594210 11.653066 10.707226 4.854182 3.507357 28 C 12.993657 11.840955 11.019634 5.056439 2.592701 29 C 12.139548 10.841208 10.123666 4.214618 3.511145 30 C 10.768567 9.523658 8.774313 2.830571 4.833487 31 C 14.397573 13.189616 12.401483 6.454529 1.162655 32 H 2.150986 2.098114 3.120876 8.862815 16.332813 33 H 2.149873 3.233426 2.132918 6.614200 14.078418 34 H 3.871964 4.033133 3.522602 5.827524 13.201332 35 H 6.141741 5.258390 5.827318 7.895272 14.512283 36 H 6.190507 4.679793 4.163262 2.552635 9.714490 37 H 9.215743 8.868398 7.693044 3.344639 7.698164 38 H 11.124484 10.484709 9.395278 4.066564 5.632920 39 H 13.399457 12.554895 11.558199 5.818723 3.484983 40 H 12.635381 11.194198 10.587267 4.856982 3.491289 41 H 10.163774 8.784319 8.144598 2.468582 5.655343 42 H 4.210855 2.493462 2.049549 4.761911 11.962543 43 H 4.010427 3.242323 2.081670 4.623763 11.901653 11 12 13 14 15 11 C 0.000000 12 C 2.086737 0.000000 13 C 3.456019 2.514638 0.000000 14 C 4.234736 3.200144 1.547428 0.000000 15 C 3.928870 3.574969 2.535934 1.566861 0.000000 16 C 3.972031 3.647963 3.529505 2.561374 1.397332 17 C 4.333782 4.580692 4.662520 3.837561 2.403602 18 C 4.710098 5.364056 5.054341 4.368778 2.803025 19 C 4.616363 5.258537 4.379838 3.839027 2.395232 20 C 4.226708 4.448589 3.132579 2.583295 1.395519 21 C 5.583646 4.610897 2.509028 1.473402 2.442178 22 C 6.768863 5.512937 3.576804 2.564211 3.640543 23 C 8.805936 7.214529 5.637663 4.737184 5.882111 24 C 8.974175 7.621663 5.686060 4.788333 5.792055 25 C 10.329126 9.047392 7.004608 6.153265 7.062685 26 C 11.440710 10.014655 8.094476 7.285707 8.286727 27 C 12.702742 11.340107 9.336312 8.545222 9.479501 28 C 12.960279 11.781965 9.622049 8.829088 9.616243 29 C 11.996439 10.978700 8.730611 7.926961 8.590197 30 C 10.655477 9.606096 7.391799 6.553867 7.258307 31 C 14.331077 13.191208 10.995686 10.223234 10.968821 32 H 1.081188 3.130106 4.442707 5.183754 4.665641 33 H 3.147061 1.079691 2.844803 3.319396 3.996042 34 H 4.166413 3.411241 3.750949 2.778820 2.175638 35 H 5.468711 6.306255 6.126666 5.453598 3.886990 36 H 5.844913 5.215935 2.928519 2.194511 2.681575 37 H 9.653044 7.950986 6.553194 5.687352 6.846432 38 H 11.414869 9.841777 8.107251 7.327298 8.434269 39 H 13.574860 12.126651 10.202914 9.434274 10.421811 40 H 12.385736 11.523657 9.205746 8.424883 8.952796 41 H 9.945064 9.060824 6.783344 5.941648 6.502426 42 H 3.745385 3.338208 1.087989 2.179767 2.842552 43 H 4.130242 2.792205 1.093023 2.155098 3.473876 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433416 1.400638 0.000000 19 C 2.764249 2.373817 1.375024 0.000000 20 C 2.405759 2.751107 2.398021 1.364904 0.000000 21 C 3.575048 4.727525 5.030409 4.287854 3.005518 22 C 4.542134 5.740620 6.164398 5.525628 4.314206 23 C 6.508023 7.734928 8.336374 7.849715 6.698095 24 C 6.612245 7.738858 8.112792 7.461448 6.338210 25 C 7.918163 8.962443 9.218060 8.504338 7.448720 26 C 9.069632 10.158597 10.503536 9.842883 8.769131 27 C 10.292698 11.322345 11.578253 10.874517 9.852155 28 C 10.503309 11.427220 11.517073 10.734440 9.796815 29 C 9.534101 10.385322 10.363824 9.526567 8.639683 30 C 8.203378 9.108162 9.154689 8.337746 7.388429 31 C 11.863062 12.741409 12.770607 11.968276 11.079452 32 H 4.608020 4.668479 4.866801 4.866267 4.748324 33 H 4.000228 5.088822 6.029450 5.972578 5.070896 34 H 1.083449 2.131498 3.400895 3.845901 3.402256 35 H 3.402925 2.150678 1.089306 2.173755 3.397882 36 H 3.972292 4.909099 4.903685 3.932154 2.699984 37 H 7.368103 8.600573 9.280206 8.862581 7.727890 38 H 9.133095 10.293290 10.771242 10.186758 9.067992 39 H 11.193391 12.252138 12.565770 11.894636 10.856045 40 H 9.931819 10.680262 10.520646 9.631708 8.840013 41 H 7.503123 8.331048 8.267133 7.393735 6.493272 42 H 4.045882 4.999284 5.092571 4.170734 2.931943 43 H 4.381546 5.609489 6.100713 5.448249 4.168417 21 22 23 24 25 21 C 0.000000 22 C 1.385806 0.000000 23 C 3.805213 2.434068 0.000000 24 C 3.533160 2.225806 1.397201 0.000000 25 C 4.805086 3.603078 2.547104 1.469776 0.000000 26 C 6.020255 4.728659 3.021559 2.507224 1.401855 27 C 7.217883 5.985793 4.404551 3.776936 2.422607 28 C 7.412374 6.328905 5.211776 4.264856 2.795305 29 C 6.470102 5.545242 4.959935 3.756504 2.422482 30 C 5.105135 4.160493 3.782983 2.477243 1.402455 31 C 8.791578 7.742889 6.616422 5.694880 4.225350 32 H 6.491896 7.728956 9.826839 9.944002 11.275312 33 H 4.646035 5.302577 6.694384 7.278563 8.729043 34 H 3.892745 4.635929 6.309495 6.640993 8.012135 35 H 6.066497 7.164571 9.292233 9.036735 10.084445 36 H 1.084489 2.091694 4.468815 3.871747 4.921392 37 H 4.853926 3.498145 1.081906 2.231626 2.932387 38 H 6.198551 4.841026 2.722033 2.743051 2.165884 39 H 8.154191 6.877639 5.065587 4.656057 3.408263 40 H 6.954978 6.189572 5.905372 4.627023 3.408373 41 H 4.474636 3.767799 4.051222 2.664749 2.148399 42 H 2.696068 3.877788 6.077481 5.886360 7.077828 43 H 2.827456 3.535639 5.251775 5.442104 6.763609 26 27 28 29 30 26 C 0.000000 27 C 1.386567 0.000000 28 C 2.411011 1.401828 0.000000 29 C 2.792623 2.430055 1.402160 0.000000 30 C 2.418777 2.792937 2.411092 1.386058 0.000000 31 C 3.717397 2.450612 1.430046 2.452954 3.718668 32 H 12.422569 13.664811 13.867094 12.855229 11.530997 33 H 9.583969 10.940266 11.499488 10.805028 9.430668 34 H 9.052675 10.330993 10.679536 9.821341 8.469714 35 H 11.374886 12.405723 12.285303 11.106675 9.949529 36 H 6.241228 7.312118 7.304058 6.218220 4.922153 37 H 2.891258 4.220267 5.258121 5.289320 4.299109 38 H 1.085377 2.133024 3.388584 3.877834 3.408709 39 H 2.151195 1.085053 2.157392 3.411319 3.877948 40 H 3.877757 3.411271 2.157611 1.085166 2.150808 41 H 3.397128 3.877585 3.399314 2.149745 1.084747 42 H 8.242415 9.398700 9.543383 8.561823 7.279217 43 H 7.726901 8.990691 9.393532 8.624175 7.299981 31 32 33 34 35 31 C 0.000000 32 H 15.221644 0.000000 33 H 12.921200 4.162409 0.000000 34 H 12.066667 4.887816 3.509763 0.000000 35 H 13.497197 5.450455 6.993544 4.274074 0.000000 36 H 8.620219 6.651827 5.424935 4.526810 5.884969 37 H 6.589816 10.691337 7.325721 7.062514 10.222178 38 H 4.581568 12.432574 9.305752 8.990572 11.676276 39 H 2.669555 14.558725 11.661600 11.166125 13.400015 40 H 2.672985 13.189295 11.437137 10.318801 11.199818 41 H 4.599639 10.771005 8.994941 7.882081 9.040318 42 H 10.867553 4.587738 3.835089 4.497715 6.126857 43 H 10.771828 5.159819 2.782080 4.403953 7.179808 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589315 2.239157 0.000000 39 H 8.311721 4.673347 2.460131 0.000000 40 H 6.548432 6.312332 4.962922 4.304216 0.000000 41 H 4.119859 4.776268 4.300853 4.962616 2.486590 42 H 2.698285 7.054422 8.378548 10.312231 8.930521 43 H 3.401146 6.080895 7.637619 9.789171 9.188490 41 42 43 41 H 0.000000 42 H 6.579761 0.000000 43 H 6.825613 1.785270 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406178 0.0578812 0.0550400 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4735878437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4286549879 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000180 0.000104 -0.000060 Rot= 1.000000 -0.000002 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2422 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1951 724. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 0.000001781 -0.000000758 2 9 -0.000001622 -0.000001267 -0.000000760 3 9 -0.000001950 -0.000000674 -0.000001576 4 8 0.000001938 0.000003043 0.000000672 5 1 -0.000001458 -0.000000344 0.000000105 6 7 0.000000336 0.000000998 -0.000000156 7 7 -0.000002063 0.000001102 0.000000198 8 7 0.000003072 0.000001174 -0.000000113 9 7 -0.000000082 -0.000000012 0.000001211 10 7 0.000000747 -0.000000823 -0.000000294 11 6 -0.000000571 -0.000000543 0.000000165 12 6 -0.000002612 0.000000531 -0.000000528 13 6 0.000000320 0.000002110 -0.000001015 14 6 -0.000002495 -0.000005217 0.000001178 15 6 -0.000001464 0.000003009 -0.000003344 16 6 0.000000281 -0.000001757 0.000001193 17 6 0.000000244 0.000002954 0.000001705 18 6 -0.000001295 -0.000002754 -0.000000485 19 6 -0.000002103 0.000000928 -0.000000607 20 6 0.000001960 -0.000000675 0.000003100 21 6 0.000001009 0.000000317 0.000001443 22 6 0.000000846 -0.000002152 -0.000000862 23 6 0.000000563 -0.000000838 0.000000644 24 6 0.000001010 0.000000265 -0.000001431 25 6 0.000000457 0.000000133 0.000000072 26 6 0.000000722 -0.000000043 0.000001097 27 6 0.000001099 -0.000000620 -0.000000629 28 6 0.000000611 -0.000000377 -0.000000243 29 6 0.000000424 -0.000000889 0.000000222 30 6 -0.000000133 0.000000060 0.000000249 31 6 0.000000532 -0.000000162 0.000000993 32 1 -0.000000765 0.000000642 -0.000000271 33 1 0.000000655 0.000000278 -0.000000755 34 1 -0.000000021 -0.000000070 -0.000000466 35 1 -0.000000774 0.000000000 -0.000000003 36 1 -0.000000404 -0.000000066 -0.000000147 37 1 0.000000950 -0.000000022 0.000000082 38 1 0.000001216 -0.000000371 -0.000000087 39 1 0.000001110 -0.000000479 0.000000276 40 1 -0.000000015 -0.000000283 0.000000199 41 1 0.000000020 -0.000000274 0.000000199 42 1 -0.000000740 0.000001066 -0.000000006 43 1 -0.000000020 0.000000316 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005217 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002667 RMS 0.000000538 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= -3.76D-10 DEPred=-3.06D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.42D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 ITU= 0 Eigenvalues --- 0.00061 0.00245 0.00561 0.00642 0.01031 Eigenvalues --- 0.01338 0.01477 0.01569 0.01650 0.01794 Eigenvalues --- 0.01825 0.01857 0.02020 0.02045 0.02062 Eigenvalues --- 0.02080 0.02124 0.02129 0.02165 0.02167 Eigenvalues --- 0.02177 0.02195 0.02199 0.02201 0.02216 Eigenvalues --- 0.02314 0.02335 0.02423 0.02485 0.02493 Eigenvalues --- 0.02577 0.03601 0.04622 0.05087 0.05418 Eigenvalues --- 0.05638 0.06109 0.06458 0.06814 0.07621 Eigenvalues --- 0.08204 0.08267 0.09406 0.12759 0.14107 Eigenvalues --- 0.15645 0.15732 0.15919 0.15966 0.15993 Eigenvalues --- 0.16003 0.16006 0.16021 0.16099 0.16171 Eigenvalues --- 0.16311 0.16903 0.19375 0.22024 0.22386 Eigenvalues --- 0.22987 0.23163 0.23605 0.23689 0.23971 Eigenvalues --- 0.24147 0.24586 0.24843 0.24929 0.24947 Eigenvalues --- 0.25028 0.25229 0.25899 0.26304 0.26909 Eigenvalues --- 0.28211 0.29095 0.31602 0.34159 0.34431 Eigenvalues --- 0.34713 0.34899 0.35059 0.35207 0.35276 Eigenvalues --- 0.35308 0.35365 0.35411 0.35558 0.35811 Eigenvalues --- 0.35930 0.36183 0.36240 0.37375 0.40626 Eigenvalues --- 0.41001 0.41438 0.41967 0.42165 0.42330 Eigenvalues --- 0.43315 0.43798 0.44766 0.45417 0.45785 Eigenvalues --- 0.46101 0.46495 0.46881 0.47526 0.48463 Eigenvalues --- 0.49563 0.51087 0.51990 0.52303 0.53390 Eigenvalues --- 0.54126 0.54362 0.55909 0.56041 0.58582 Eigenvalues --- 0.61638 0.70202 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.91680253D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.13351923D-04 Quartic linear search produced a step of 0.28496. Iteration 1 RMS(Cart)= 0.00012787 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36508 -0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20375 0.00000 -0.00000 0.00000 -0.00000 3.20375 R3 2.54118 0.00000 0.00000 0.00000 0.00000 2.54118 R4 2.57895 -0.00000 -0.00000 -0.00001 -0.00001 2.57895 R5 1.82662 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66989 -0.00000 0.00000 -0.00000 -0.00000 2.66989 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54729 0.00000 -0.00000 -0.00000 -0.00000 2.54729 R12 2.71671 -0.00000 0.00000 -0.00000 0.00000 2.71671 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92422 0.00000 0.00000 0.00000 0.00000 2.92422 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96094 0.00000 -0.00000 0.00000 -0.00000 2.96094 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78432 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63715 -0.00000 0.00000 -0.00000 0.00000 2.63715 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64682 -0.00000 -0.00000 -0.00000 -0.00000 2.64682 R28 2.59842 0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57929 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65026 0.00000 -0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 -0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89475 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 -0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95761 -0.00000 -0.00000 -0.00000 -0.00000 1.95761 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A13 2.21846 -0.00000 0.00000 -0.00000 0.00000 2.21846 A14 2.13910 0.00000 -0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 -0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A21 1.82900 0.00000 -0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 -0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 -0.00000 0.00000 -0.00000 1.95996 A24 1.90298 -0.00000 0.00000 -0.00001 -0.00001 1.90297 A25 1.95988 -0.00000 -0.00000 -0.00001 -0.00001 1.95987 A26 1.86486 0.00000 0.00000 0.00001 0.00001 1.86487 A27 2.08483 -0.00000 0.00000 0.00000 0.00000 2.08483 A28 2.11680 -0.00000 -0.00000 -0.00000 -0.00001 2.11679 A29 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A30 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A31 2.13027 0.00000 -0.00000 0.00000 0.00000 2.13027 A32 2.06951 -0.00000 0.00000 -0.00000 -0.00000 2.06951 A33 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05192 A37 2.07607 0.00000 -0.00000 0.00000 0.00000 2.07607 A38 2.15329 -0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 A41 2.11246 0.00000 0.00000 0.00000 0.00000 2.11246 A42 2.10106 -0.00000 -0.00000 -0.00000 -0.00000 2.10106 A43 2.22462 -0.00000 0.00000 0.00000 0.00000 2.22462 A44 2.04837 0.00000 -0.00000 -0.00000 -0.00000 2.04836 A45 2.01018 0.00000 -0.00000 0.00000 0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 -0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 -0.00000 -0.00000 -0.00000 -0.00000 1.94707 A50 2.10351 0.00000 0.00000 0.00000 0.00001 2.10351 A51 2.23240 0.00000 -0.00000 -0.00000 -0.00000 2.23240 A52 2.00320 0.00000 0.00000 0.00000 0.00000 2.00320 A53 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18749 A55 2.12274 -0.00000 -0.00000 -0.00000 -0.00001 2.12274 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08046 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10439 -0.00000 -0.00000 -0.00000 -0.00000 2.10439 A60 2.07313 0.00000 0.00000 0.00000 0.00001 2.07314 A61 2.08893 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A62 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A63 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09686 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 0.00000 -0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07580 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00579 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08176 -0.00000 0.00000 -0.00000 -0.00000 3.08176 D3 -0.00196 0.00000 -0.00000 0.00000 0.00000 -0.00195 D4 3.11980 0.00000 -0.00001 -0.00001 -0.00002 3.11978 D5 -2.88497 -0.00000 -0.00001 -0.00002 -0.00003 -2.88499 D6 -0.82775 -0.00000 -0.00001 -0.00003 -0.00003 -0.82778 D7 1.26604 0.00000 -0.00000 -0.00001 -0.00002 1.26602 D8 0.00426 0.00000 -0.00001 0.00001 0.00001 0.00427 D9 3.13751 0.00000 -0.00000 0.00000 0.00000 3.13751 D10 -0.01257 -0.00000 0.00001 -0.00002 -0.00001 -0.01258 D11 3.12808 0.00000 -0.00000 0.00000 -0.00000 3.12808 D12 -0.01318 -0.00000 0.00000 -0.00001 -0.00001 -0.01319 D13 -3.01669 0.00000 -0.00000 0.00000 0.00000 -3.01669 D14 0.00552 0.00000 0.00000 0.00000 0.00000 0.00552 D15 -3.12789 0.00000 -0.00000 0.00001 0.00001 -3.12788 D16 0.01710 0.00000 -0.00001 0.00002 0.00002 0.01711 D17 -3.12360 0.00000 0.00000 0.00000 0.00000 -3.12360 D18 3.00567 0.00000 0.00000 0.00000 0.00000 3.00567 D19 -0.13503 -0.00000 0.00001 -0.00002 -0.00001 -0.13504 D20 1.73479 -0.00000 0.00001 -0.00001 -0.00000 1.73479 D21 -0.37355 -0.00000 0.00001 -0.00001 0.00000 -0.37355 D22 -2.46259 -0.00000 0.00001 -0.00001 -0.00000 -2.46259 D23 -1.23934 0.00000 0.00000 0.00001 0.00001 -1.23933 D24 2.93550 0.00000 0.00000 0.00001 0.00001 2.93552 D25 0.84646 0.00000 0.00000 0.00001 0.00001 0.84648 D26 0.01221 0.00000 0.00000 0.00000 0.00001 0.01222 D27 -3.07792 0.00000 -0.00000 0.00000 0.00000 -3.07792 D28 -0.01406 -0.00000 -0.00000 -0.00000 -0.00000 -0.01406 D29 -3.13881 -0.00000 0.00000 0.00000 0.00001 -3.13880 D30 1.20747 0.00000 0.00000 0.00000 0.00000 1.20747 D31 -0.88022 0.00000 0.00000 -0.00000 0.00000 -0.88022 D32 -2.94349 -0.00000 -0.00000 -0.00000 -0.00000 -2.94349 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19987 0.00000 0.00000 -0.00000 -0.00000 1.19987 D35 -0.86339 -0.00000 -0.00000 -0.00000 -0.00001 -0.86339 D36 -0.89676 0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98445 0.00000 0.00000 -0.00000 0.00000 -2.98444 D38 1.23548 -0.00000 -0.00000 -0.00000 -0.00000 1.23547 D39 -0.08942 -0.00000 -0.00000 -0.00001 -0.00001 -0.08943 D40 -3.11709 -0.00000 -0.00000 -0.00000 -0.00000 -3.11709 D41 1.92283 0.00000 -0.00000 -0.00001 -0.00001 1.92282 D42 -1.10484 0.00000 -0.00000 0.00000 -0.00000 -1.10484 D43 -2.23832 -0.00000 -0.00000 -0.00001 -0.00002 -2.23834 D44 1.01720 -0.00000 -0.00000 -0.00001 -0.00001 1.01719 D45 0.12696 -0.00000 0.00001 0.00001 0.00003 0.12699 D46 -3.00770 -0.00000 0.00001 0.00001 0.00001 -3.00768 D47 -1.92906 -0.00000 0.00002 0.00002 0.00003 -1.92902 D48 1.21947 -0.00000 0.00001 0.00001 0.00002 1.21949 D49 2.26847 0.00000 0.00001 0.00003 0.00004 2.26851 D50 -0.86619 0.00000 0.00001 0.00002 0.00002 -0.86617 D51 -3.05764 0.00000 -0.00000 -0.00000 -0.00000 -3.05764 D52 0.00479 -0.00000 0.00000 0.00000 0.00000 0.00479 D53 -0.02730 -0.00000 -0.00000 -0.00001 -0.00001 -0.02731 D54 3.03512 -0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02794 0.00000 0.00000 0.00000 0.00000 0.02794 D56 3.10927 -0.00000 0.00000 -0.00000 -0.00000 3.10927 D57 -3.00029 0.00000 -0.00000 0.00001 0.00001 -3.00028 D58 0.08105 -0.00000 0.00000 0.00000 0.00000 0.08105 D59 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D60 -0.06172 0.00000 -0.00000 0.00001 0.00001 -0.06172 D61 0.07475 0.00000 -0.00000 -0.00000 -0.00001 0.07474 D62 -3.12692 0.00000 -0.00000 0.00001 0.00000 -3.12691 D63 -3.10666 -0.00000 0.00000 0.00001 0.00001 -3.10665 D64 0.09894 -0.00000 0.00000 -0.00000 -0.00000 0.09894 D65 0.09572 -0.00000 0.00000 -0.00000 -0.00000 0.09572 D66 -2.98187 -0.00000 0.00000 -0.00001 -0.00001 -2.98188 D67 -0.04127 0.00000 -0.00000 -0.00000 -0.00000 -0.04127 D68 3.03325 0.00000 -0.00000 0.00001 0.00001 3.03326 D69 3.03326 -0.00000 0.00000 -0.00001 -0.00000 3.03326 D70 -0.04653 0.00000 -0.00000 0.00000 0.00000 -0.04652 D71 0.07559 -0.00000 -0.00001 -0.00002 -0.00003 0.07556 D72 -3.12453 -0.00000 -0.00001 -0.00001 -0.00002 -3.12455 D73 -3.07281 -0.00000 -0.00000 -0.00001 -0.00001 -3.07282 D74 0.01026 -0.00000 -0.00000 -0.00000 -0.00001 0.01025 D75 0.00952 -0.00000 0.00000 -0.00000 0.00000 0.00952 D76 3.13321 -0.00000 -0.00000 -0.00001 -0.00001 3.13320 D77 -3.11042 0.00000 0.00001 0.00001 0.00002 -3.11039 D78 0.01328 0.00000 0.00000 0.00001 0.00001 0.01329 D79 -2.96948 0.00000 0.00006 0.00013 0.00019 -2.96929 D80 0.17018 0.00000 0.00006 0.00013 0.00019 0.17037 D81 0.19085 0.00000 0.00006 0.00014 0.00020 0.19105 D82 -2.95267 0.00000 0.00006 0.00014 0.00020 -2.95247 D83 -3.13655 -0.00000 0.00000 0.00000 0.00001 -3.13655 D84 0.02002 0.00000 0.00001 0.00001 0.00002 0.02004 D85 0.00697 -0.00000 0.00000 0.00000 0.00001 0.00697 D86 -3.11964 0.00000 0.00001 0.00001 0.00002 -3.11962 D87 3.13693 0.00000 -0.00000 -0.00000 -0.00001 3.13692 D88 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D89 -0.00655 0.00000 -0.00000 -0.00000 -0.00001 -0.00656 D90 3.13669 -0.00000 -0.00000 -0.00000 -0.00001 3.13669 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12443 -0.00000 -0.00000 -0.00001 -0.00002 3.12442 D94 -0.01194 -0.00000 -0.00000 -0.00001 -0.00001 -0.01195 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D97 3.13382 -0.00000 -0.00000 -0.00001 -0.00001 3.13382 D98 -0.00529 0.00000 -0.00000 -0.00000 -0.00001 -0.00529 D99 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D100 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000774 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-2.398882D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189190 5.321915 7.766816 2 9 0 -0.088078 7.408566 1.301446 3 9 0 3.020244 10.138215 4.854971 4 8 0 2.704871 5.902181 5.079788 5 1 0 1.752431 5.741495 5.042758 6 7 0 4.798191 6.207685 1.522563 7 7 0 4.794982 8.213720 2.572055 8 7 0 4.682165 7.206849 3.466448 9 7 0 1.889341 7.703728 8.785121 10 7 0 -0.107541 9.176230 15.968934 11 6 0 4.864986 7.562194 1.426251 12 6 0 4.673348 6.022903 2.822078 13 6 0 4.423092 7.484423 4.853020 14 6 0 2.922490 7.294587 5.179658 15 6 0 2.067519 8.088918 4.134135 16 6 0 1.310838 7.388468 3.191087 17 6 0 0.634994 8.094675 2.204073 18 6 0 0.635908 9.495049 2.177038 19 6 0 1.424406 10.148691 3.094487 20 6 0 2.149248 9.478662 4.037159 21 6 0 2.568889 7.821718 6.509323 22 6 0 2.207682 7.097604 7.634332 23 6 0 1.755074 5.482056 9.397804 24 6 0 1.646202 6.824161 9.770725 25 6 0 1.277043 7.307329 11.108822 26 6 0 1.214291 6.443229 12.210907 27 6 0 0.857865 6.919910 13.463226 28 6 0 0.560184 8.279622 13.629630 29 6 0 0.625692 9.153780 12.535277 30 6 0 0.982589 8.666816 11.287619 31 6 0 0.192065 8.774888 14.919683 32 1 0 4.975697 8.083928 0.485770 33 1 0 4.574660 5.080428 3.339507 34 1 0 1.290666 6.305668 3.159495 35 1 0 -0.025262 10.009412 1.480710 36 1 0 2.582017 8.898431 6.638299 37 1 0 1.580286 4.606212 10.008435 38 1 0 1.457444 5.391059 12.102002 39 1 0 0.812453 6.249727 14.315361 40 1 0 0.395279 10.205491 12.670923 41 1 0 1.036971 9.332422 10.432815 42 1 0 4.726253 8.511206 5.046750 43 1 0 4.998333 6.801748 5.483695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165268 0.000000 3 F 5.689133 5.453457 0.000000 4 O 2.796919 4.934129 4.253702 0.000000 5 H 2.790573 4.490436 4.579711 0.966609 0.000000 6 N 6.825113 5.036530 5.451156 4.138740 4.678222 7 N 6.491397 5.109501 3.473483 4.000063 4.633939 8 N 5.316114 5.242437 3.644569 2.866133 3.635294 9 N 2.607659 7.746141 4.759384 4.200018 4.227811 10 N 9.349088 14.773633 11.585708 11.713349 11.603371 11 C 7.237506 4.957017 4.668520 4.557419 5.107061 12 C 5.577891 5.186864 4.878647 2.997788 3.679996 13 C 4.261099 5.741958 3.001766 2.346742 3.194719 14 C 3.335049 4.910910 2.863773 1.412843 1.949327 15 C 4.568094 3.624032 2.372110 2.466230 2.536783 16 C 5.097003 2.351194 3.640286 2.778411 2.517183 17 C 6.406858 1.344736 4.110077 4.166672 3.852824 18 C 7.146562 2.375759 3.642808 5.061153 4.852643 19 C 6.761163 3.607061 2.376155 4.859409 4.829776 20 C 5.584844 4.095736 1.364719 3.766564 3.890387 21 C 2.823911 5.861071 2.882145 2.397224 2.672966 22 C 1.780720 6.743341 4.198858 2.863900 2.960158 23 C 1.695354 8.524064 6.627051 4.441158 4.362768 24 C 2.562660 8.664753 6.085686 4.896500 4.851507 25 C 3.992855 9.902446 7.082607 6.353140 6.282911 26 C 4.685906 11.029251 8.427584 7.305301 7.222491 27 C 6.064248 12.208296 9.441156 8.644608 8.549456 28 C 6.765669 12.375909 9.300586 9.129716 9.033156 29 C 6.313947 11.390970 8.104942 8.395248 8.309697 30 C 5.004029 10.121916 6.906230 7.010466 6.938908 31 C 8.189935 13.689474 10.543039 10.554154 10.449395 32 H 8.270850 5.173322 5.209012 5.569710 6.053311 33 H 5.034863 5.595984 5.504003 2.683275 3.362001 34 H 4.796095 2.563135 4.533706 2.418740 2.019455 35 H 8.148101 2.607774 4.547234 6.105435 5.836394 36 H 3.770852 6.150700 2.215709 3.379580 3.633209 37 H 2.430607 9.297757 7.696409 5.218792 5.096710 38 H 4.397053 11.095539 8.803254 7.150441 7.074090 39 H 6.755715 13.096406 10.463922 9.433867 9.333971 40 H 7.149664 11.718423 8.245245 9.026517 8.941925 41 H 4.951699 9.399408 5.974531 6.572925 6.516084 42 H 4.899696 6.198460 2.365249 3.300619 4.063857 43 H 3.910733 6.612943 3.929395 2.496463 3.443028 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188717 1.351464 0.000000 9 N 7.965193 6.877865 6.027855 0.000000 10 N 15.542719 14.298166 13.532624 7.600196 0.000000 11 C 1.359571 1.319944 2.078965 7.938983 15.453827 12 C 1.318510 2.208390 1.347969 6.792183 14.340161 13 C 3.586461 2.423423 1.437619 4.682885 12.122393 14 C 4.251348 3.339256 2.457488 3.772818 11.363544 15 C 4.220890 3.145588 2.839054 4.670309 12.082037 16 C 4.042258 3.633662 3.387426 5.632696 12.980033 17 C 4.621406 4.177928 4.331445 6.710918 13.827238 18 C 5.344128 4.369868 4.823965 6.960366 13.815599 19 C 5.420784 3.921458 4.405200 6.211065 13.001690 20 C 4.902998 3.278189 3.450002 5.075538 12.147091 21 C 5.695847 4.539961 3.755409 2.378016 9.923820 22 C 6.697493 5.793659 4.848325 1.339046 8.896434 23 C 8.473873 7.955746 6.835478 2.308514 7.765050 24 C 8.851398 7.979131 7.007669 1.343194 6.857525 25 C 10.271518 9.277599 8.367248 2.435494 5.388000 26 C 11.275660 10.433765 9.437946 3.712218 4.831076 27 C 12.594161 11.653002 10.707156 4.854172 3.507358 28 C 12.993641 11.840939 11.019612 5.056440 2.592702 29 C 12.139567 10.841241 10.123694 4.214633 3.511144 30 C 10.768587 9.523692 8.774343 2.830589 4.833487 31 C 14.397561 13.189605 12.401465 6.454532 1.162655 32 H 2.150985 2.098115 3.120876 8.862808 16.332814 33 H 2.149875 3.233426 2.132918 6.614178 14.078388 34 H 3.871935 4.033111 3.522587 5.827577 13.201395 35 H 6.141709 5.258356 5.827297 7.895334 14.512395 36 H 6.190501 4.679785 4.163257 2.552637 9.714507 37 H 9.215728 8.868378 7.693021 3.344640 7.698141 38 H 11.124388 10.484583 9.395144 4.066531 5.632926 39 H 13.399387 12.554802 11.558100 5.818708 3.484983 40 H 12.635427 11.194270 10.587332 4.857005 3.491287 41 H 10.163826 8.784401 8.144678 2.468618 5.655344 42 H 4.210853 2.493459 2.049548 4.761880 11.962522 43 H 4.010428 3.242324 2.081671 4.623723 11.901612 11 12 13 14 15 11 C 0.000000 12 C 2.086737 0.000000 13 C 3.456018 2.514636 0.000000 14 C 4.234734 3.200136 1.547429 0.000000 15 C 3.928854 3.574948 2.535928 1.566861 0.000000 16 C 3.972001 3.647932 3.529497 2.561376 1.397331 17 C 4.333748 4.580663 4.662511 3.837562 2.403601 18 C 4.710065 5.364028 5.054331 4.368778 2.803025 19 C 4.616337 5.258513 4.379827 3.839024 2.395230 20 C 4.226692 4.448570 3.132568 2.583290 1.395519 21 C 5.583640 4.610886 2.509020 1.473401 2.442189 22 C 6.768853 5.512919 3.576782 2.564210 3.640567 23 C 8.805918 7.214501 5.637629 4.737181 5.882140 24 C 8.974157 7.621635 5.686026 4.788330 5.792086 25 C 10.329108 9.047363 7.004574 6.153263 7.062719 26 C 11.440649 10.014583 8.094380 7.285686 8.286769 27 C 12.702690 11.340043 9.336230 8.545207 9.479546 28 C 12.960266 11.781939 9.622021 8.829089 9.616281 29 C 11.996467 10.978714 8.730640 7.926980 8.590226 30 C 10.655505 9.606111 7.391832 6.553886 7.258332 31 C 14.331068 13.191185 10.995663 10.223238 10.968862 32 H 1.081188 3.130107 4.442707 5.183754 4.665628 33 H 3.147062 1.079691 2.844800 3.319386 3.996023 34 H 4.166384 3.411209 3.750945 2.778825 2.175639 35 H 5.468672 6.306224 6.126655 5.453598 3.886991 36 H 5.844906 5.215925 2.928515 2.194509 2.681578 37 H 9.653029 7.950961 6.553163 5.687351 6.846462 38 H 11.414764 9.841660 8.107095 7.327252 8.434307 39 H 13.574784 12.126563 10.202799 9.434249 10.421861 40 H 12.385796 11.523700 9.205819 8.424916 8.952822 41 H 9.945130 9.060877 6.783439 5.941684 6.502439 42 H 3.745382 3.338206 1.087990 2.179768 2.842544 43 H 4.130243 2.792207 1.093023 2.155100 3.473872 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433416 1.400636 0.000000 19 C 2.764247 2.373813 1.375023 0.000000 20 C 2.405760 2.751107 2.398024 1.364905 0.000000 21 C 3.575065 4.727540 5.030423 4.287861 3.005521 22 C 4.542175 5.740662 6.164436 5.525653 4.314221 23 C 6.508079 7.734994 8.336433 7.849754 6.698115 24 C 6.612302 7.738925 8.112855 7.461491 6.338234 25 C 7.918223 8.962516 9.218132 8.504389 7.448748 26 C 9.069727 10.158720 10.503650 9.842952 8.769159 27 C 10.292792 11.322468 11.578370 10.874592 9.852189 28 C 10.503372 11.427299 11.517156 10.734503 9.796853 29 C 9.534130 10.385353 10.363865 9.526611 8.639721 30 C 8.203399 9.108182 9.154717 8.337780 7.388461 31 C 11.863127 12.741492 12.770695 11.968344 11.079494 32 H 4.607993 4.668445 4.866767 4.866243 4.748312 33 H 4.000201 5.088797 6.029426 5.972556 5.070878 34 H 1.083449 2.131497 3.400894 3.845899 3.402257 35 H 3.402926 2.150677 1.089306 2.173755 3.397885 36 H 3.972298 4.909102 4.903687 3.932152 2.699979 37 H 7.368160 8.600641 9.280268 8.862621 7.727912 38 H 9.133211 10.293443 10.771378 10.186829 9.068009 39 H 11.193506 12.252291 12.565913 11.894723 10.856080 40 H 9.931825 10.680260 10.520659 9.631742 8.840055 41 H 7.503105 8.331015 8.267113 7.393745 6.493302 42 H 4.045872 4.999271 5.092555 4.170717 2.931928 43 H 4.381542 5.609484 6.100706 5.448238 4.168408 21 22 23 24 25 21 C 0.000000 22 C 1.385805 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533159 2.225805 1.397200 0.000000 25 C 4.805086 3.603077 2.547100 1.469774 0.000000 26 C 6.020234 4.728644 3.021564 2.507219 1.401855 27 C 7.217869 5.985783 4.404551 3.776932 2.422606 28 C 7.412378 6.328904 5.211765 4.264851 2.795302 29 C 6.470125 5.545252 4.959919 3.756503 2.422480 30 C 5.105159 4.160504 3.782966 2.477243 1.402454 31 C 8.791585 7.742890 6.616410 5.694877 4.225348 32 H 6.491893 7.728950 9.826826 9.943990 11.275300 33 H 4.646022 5.302556 6.694350 7.278532 8.729011 34 H 3.892764 4.635973 6.309557 6.641054 8.012198 35 H 6.066513 7.164616 9.292305 9.036811 10.084532 36 H 1.084489 2.091694 4.468816 3.871748 4.921396 37 H 4.853926 3.498146 1.081907 2.231624 2.932378 38 H 6.198505 4.840995 2.722049 2.743039 2.165881 39 H 8.154168 6.877624 5.065592 4.656053 3.408263 40 H 6.955017 6.189590 5.905352 4.627024 3.408373 41 H 4.474683 3.767823 4.051202 2.664751 2.148399 42 H 2.696059 3.877763 6.077444 5.886320 7.077789 43 H 2.827447 3.535605 5.251721 5.442050 6.763555 26 27 28 29 30 26 C 0.000000 27 C 1.386567 0.000000 28 C 2.411011 1.401828 0.000000 29 C 2.792624 2.430055 1.402160 0.000000 30 C 2.418778 2.792939 2.411091 1.386059 0.000000 31 C 3.717398 2.450612 1.430047 2.452954 3.718669 32 H 12.422516 13.664767 13.867087 12.855261 11.531028 33 H 9.583895 10.940199 11.499456 10.805032 9.430675 34 H 9.052779 10.331093 10.679599 9.821365 8.469730 35 H 11.375029 12.405871 12.285405 11.106723 9.949562 36 H 6.241206 7.312105 7.304070 6.218260 4.922194 37 H 2.891274 4.220269 5.258099 5.289286 4.299077 38 H 1.085378 2.133029 3.388586 3.877835 3.408708 39 H 2.151196 1.085054 2.157392 3.411320 3.877949 40 H 3.877758 3.411271 2.157610 1.085166 2.150809 41 H 3.397129 3.877587 3.399314 2.149746 1.084747 42 H 8.242302 9.398602 9.543353 8.561865 7.279264 43 H 7.726765 8.990571 9.393485 8.624202 7.300015 31 32 33 34 35 31 C 0.000000 32 H 15.221642 0.000000 33 H 12.921170 4.162410 0.000000 34 H 12.066731 4.887788 3.509734 0.000000 35 H 13.497306 5.450412 6.993518 4.274073 0.000000 36 H 8.620235 6.651822 5.424924 4.526819 5.884973 37 H 6.589793 10.691327 7.325691 7.062578 10.222253 38 H 4.581572 12.432477 9.305635 8.990704 11.676448 39 H 2.669555 14.558657 11.661511 11.166251 13.400196 40 H 2.672983 13.189360 11.437168 10.318798 11.199829 41 H 4.599640 10.771073 8.994983 7.882055 9.040290 42 H 10.867529 4.587737 3.835088 4.497710 6.126839 43 H 10.771786 5.159820 2.782082 4.403953 7.179799 36 37 38 39 40 36 H 0.000000 37 H 5.548371 0.000000 38 H 6.589262 2.239218 0.000000 39 H 8.311695 4.673363 2.460138 0.000000 40 H 6.548494 6.312290 4.962924 4.304216 0.000000 41 H 4.119936 4.776227 4.300851 4.962618 2.486593 42 H 2.698281 7.054389 8.378366 10.312093 8.930618 43 H 3.401143 6.080847 7.637404 9.789007 9.188570 41 42 43 41 H 0.000000 42 H 6.579886 0.000000 43 H 6.825724 1.785272 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406215 0.0578811 0.0550397 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4742348632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4293018058 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000182 0.000103 -0.000059 Rot= 1.000000 -0.000002 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000897 0.000000634 -0.000000620 2 9 -0.000001189 -0.000000765 0.000000135 3 9 -0.000000963 0.000000857 -0.000000147 4 8 0.000000288 0.000002108 0.000000339 5 1 -0.000000268 -0.000000166 -0.000000190 6 7 -0.000001337 0.000000722 0.000000645 7 7 -0.000001009 0.000000869 0.000000001 8 7 0.000001464 0.000001219 0.000000855 9 7 -0.000000313 -0.000000207 0.000001441 10 7 0.000000596 -0.000000745 0.000000016 11 6 -0.000000047 -0.000000491 -0.000000256 12 6 -0.000000332 0.000000216 -0.000001836 13 6 0.000000629 0.000002192 -0.000001381 14 6 -0.000001504 -0.000004640 0.000000744 15 6 -0.000001391 0.000003256 -0.000002653 16 6 -0.000000182 -0.000001876 0.000001426 17 6 0.000000000 0.000001063 0.000000460 18 6 -0.000001349 -0.000001681 -0.000000643 19 6 -0.000001460 0.000001077 0.000000454 20 6 -0.000000222 -0.000001584 0.000000441 21 6 0.000000823 0.000001535 0.000001490 22 6 0.000000256 -0.000001805 -0.000000934 23 6 0.000000292 -0.000000941 0.000001238 24 6 0.000001383 0.000000459 -0.000002203 25 6 0.000000504 -0.000000519 0.000000326 26 6 0.000000582 -0.000000168 0.000001414 27 6 0.000001357 -0.000001543 -0.000000898 28 6 0.000000241 0.000000163 0.000000682 29 6 0.000000569 -0.000000788 -0.000000604 30 6 -0.000000246 0.000000980 0.000000707 31 6 0.000000862 -0.000000413 0.000000203 32 1 -0.000000888 0.000000649 -0.000000011 33 1 0.000000720 0.000000534 -0.000000949 34 1 0.000000141 -0.000000156 0.000000002 35 1 -0.000000714 -0.000000011 0.000000115 36 1 -0.000000415 -0.000000213 0.000000219 37 1 0.000001021 0.000000383 -0.000000198 38 1 0.000001078 -0.000000036 0.000000049 39 1 0.000001117 -0.000000395 0.000000136 40 1 0.000000007 -0.000000332 0.000000163 41 1 -0.000000010 -0.000000399 0.000000355 42 1 -0.000000830 0.000000504 0.000000162 43 1 -0.000000160 0.000000454 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004640 RMS 0.000001027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002463 RMS 0.000000485 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= -2.90D-10 DEPred=-2.40D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.06D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 ITU= 0 0 Eigenvalues --- 0.00060 0.00237 0.00562 0.00624 0.01018 Eigenvalues --- 0.01333 0.01406 0.01570 0.01592 0.01794 Eigenvalues --- 0.01825 0.01862 0.02019 0.02027 0.02062 Eigenvalues --- 0.02066 0.02124 0.02129 0.02165 0.02167 Eigenvalues --- 0.02175 0.02195 0.02199 0.02201 0.02219 Eigenvalues --- 0.02315 0.02365 0.02414 0.02483 0.02486 Eigenvalues --- 0.02635 0.03715 0.04645 0.05349 0.05498 Eigenvalues --- 0.05631 0.06097 0.06464 0.06936 0.07391 Eigenvalues --- 0.08204 0.08307 0.09404 0.12792 0.14116 Eigenvalues --- 0.15480 0.15732 0.15903 0.15974 0.15996 Eigenvalues --- 0.16002 0.16007 0.16032 0.16068 0.16240 Eigenvalues --- 0.16283 0.16604 0.19440 0.21726 0.22074 Eigenvalues --- 0.22978 0.23189 0.23594 0.23625 0.23964 Eigenvalues --- 0.24111 0.24515 0.24889 0.24920 0.24948 Eigenvalues --- 0.25035 0.25227 0.25900 0.26125 0.26792 Eigenvalues --- 0.27995 0.29568 0.32302 0.34196 0.34460 Eigenvalues --- 0.34741 0.34897 0.35110 0.35194 0.35292 Eigenvalues --- 0.35307 0.35366 0.35441 0.35548 0.35822 Eigenvalues --- 0.35931 0.36147 0.36413 0.38459 0.40008 Eigenvalues --- 0.41044 0.41332 0.41509 0.42030 0.42334 Eigenvalues --- 0.43530 0.43813 0.44787 0.45424 0.45965 Eigenvalues --- 0.46029 0.46498 0.46950 0.47482 0.48612 Eigenvalues --- 0.50779 0.51509 0.52261 0.52743 0.53338 Eigenvalues --- 0.54065 0.54191 0.56022 0.57213 0.58753 Eigenvalues --- 0.62500 0.70597 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.39018442D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.02773181D-04 Quartic linear search produced a step of 0.21048. Iteration 1 RMS(Cart)= 0.00005946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20375 0.00000 -0.00000 0.00000 0.00000 3.20375 R3 2.54118 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 -0.00000 -0.00000 -0.00000 2.57894 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66989 -0.00000 -0.00000 -0.00001 -0.00001 2.66988 R7 2.56922 -0.00000 -0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54729 0.00000 -0.00000 0.00000 0.00000 2.54729 R12 2.71671 -0.00000 0.00000 -0.00000 -0.00000 2.71671 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 0.00000 2.04032 R18 2.92422 0.00000 0.00000 0.00001 0.00001 2.92422 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96094 0.00000 -0.00000 0.00001 0.00001 2.96094 R22 2.78432 0.00000 -0.00000 0.00000 0.00000 2.78432 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63715 -0.00000 0.00000 -0.00000 -0.00000 2.63715 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R27 2.64682 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00000 -0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 0.00000 -0.00000 0.00000 -0.00000 2.64912 R37 2.65025 0.00000 -0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 -0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 -0.00000 0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 -0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91618 -0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95761 -0.00000 -0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21846 -0.00000 0.00000 -0.00000 -0.00000 2.21846 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 -0.00000 -0.00000 -0.00000 -0.00000 1.95996 A24 1.90297 -0.00000 -0.00000 -0.00000 -0.00000 1.90297 A25 1.95987 -0.00000 -0.00000 -0.00001 -0.00001 1.95986 A26 1.86487 0.00000 0.00000 0.00001 0.00001 1.86489 A27 2.08483 -0.00000 0.00000 -0.00001 -0.00001 2.08483 A28 2.11679 0.00000 -0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A32 2.06951 0.00000 -0.00000 0.00000 0.00000 2.06951 A33 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 -0.00000 -0.00000 -0.00000 2.05192 A37 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06806 0.00000 0.00000 0.00000 0.00001 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10106 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A43 2.22462 -0.00000 0.00000 -0.00000 -0.00000 2.22462 A44 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 0.00000 -0.00000 0.00000 0.00000 2.19463 A48 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 -0.00000 -0.00000 -0.00000 1.94707 A50 2.10351 0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 0.00000 -0.00000 -0.00000 -0.00000 2.23240 A52 2.00320 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A54 2.18749 -0.00000 -0.00000 -0.00000 -0.00000 2.18748 A55 2.12274 -0.00000 -0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 -0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10439 -0.00000 -0.00000 -0.00000 -0.00000 2.10439 A60 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A62 2.10333 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 -0.00000 0.00000 -0.00000 2.08926 A68 2.09063 0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 -0.00000 0.00000 2.10330 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10527 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D2 3.08176 -0.00000 -0.00000 -0.00000 -0.00000 3.08176 D3 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11978 -0.00000 -0.00000 -0.00000 -0.00001 3.11977 D5 -2.88499 0.00000 -0.00001 -0.00001 -0.00001 -2.88501 D6 -0.82778 -0.00000 -0.00001 -0.00001 -0.00002 -0.82780 D7 1.26602 0.00000 -0.00000 -0.00000 -0.00000 1.26602 D8 0.00427 -0.00000 0.00000 -0.00001 -0.00001 0.00426 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 0.00000 -0.00000 0.00001 0.00000 -0.01258 D11 3.12808 0.00000 -0.00000 0.00001 0.00001 3.12809 D12 -0.01319 0.00000 -0.00000 0.00000 -0.00000 -0.01319 D13 -3.01669 0.00000 0.00000 0.00002 0.00002 -3.01667 D14 0.00552 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 -0.00000 0.00000 -0.00000 0.00000 -3.12788 D16 0.01711 -0.00000 0.00000 -0.00001 -0.00000 0.01711 D17 -3.12360 -0.00000 0.00000 -0.00000 -0.00000 -3.12360 D18 3.00567 -0.00000 0.00000 -0.00002 -0.00002 3.00565 D19 -0.13504 -0.00000 -0.00000 -0.00002 -0.00002 -0.13507 D20 1.73479 -0.00000 -0.00000 -0.00001 -0.00001 1.73478 D21 -0.37355 -0.00000 0.00000 -0.00001 -0.00001 -0.37356 D22 -2.46259 -0.00000 -0.00000 -0.00001 -0.00001 -2.46261 D23 -1.23933 0.00000 0.00000 0.00001 0.00001 -1.23931 D24 2.93552 0.00000 0.00000 0.00001 0.00001 2.93553 D25 0.84648 0.00000 0.00000 0.00001 0.00001 0.84649 D26 0.01222 0.00000 0.00000 0.00000 0.00000 0.01222 D27 -3.07792 0.00000 0.00000 0.00000 0.00000 -3.07792 D28 -0.01406 -0.00000 -0.00000 -0.00000 -0.00000 -0.01406 D29 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D30 1.20747 -0.00000 0.00000 0.00000 0.00000 1.20747 D31 -0.88022 0.00000 0.00000 0.00001 0.00001 -0.88021 D32 -2.94349 -0.00000 -0.00000 -0.00000 -0.00000 -2.94349 D33 -2.99562 0.00000 -0.00000 0.00000 0.00000 -2.99562 D34 1.19987 0.00000 -0.00000 0.00001 0.00001 1.19988 D35 -0.86339 -0.00000 -0.00000 0.00000 0.00000 -0.86339 D36 -0.89676 -0.00000 0.00000 0.00000 0.00000 -0.89675 D37 -2.98444 0.00000 0.00000 0.00001 0.00001 -2.98443 D38 1.23547 -0.00000 -0.00000 0.00000 -0.00000 1.23547 D39 -0.08943 -0.00000 -0.00000 -0.00001 -0.00001 -0.08944 D40 -3.11709 -0.00000 -0.00000 -0.00001 -0.00001 -3.11710 D41 1.92282 0.00000 -0.00000 -0.00001 -0.00001 1.92281 D42 -1.10484 0.00000 -0.00000 -0.00001 -0.00001 -1.10485 D43 -2.23834 -0.00000 -0.00000 -0.00001 -0.00001 -2.23835 D44 1.01719 -0.00000 -0.00000 -0.00001 -0.00002 1.01717 D45 0.12699 0.00000 0.00001 0.00001 0.00002 0.12701 D46 -3.00768 0.00000 0.00000 0.00001 0.00001 -3.00767 D47 -1.92902 -0.00000 0.00001 0.00001 0.00002 -1.92900 D48 1.21949 -0.00000 0.00000 0.00001 0.00001 1.21950 D49 2.26851 0.00000 0.00001 0.00001 0.00002 2.26853 D50 -0.86617 0.00000 0.00001 0.00001 0.00001 -0.86615 D51 -3.05764 0.00000 -0.00000 0.00000 0.00000 -3.05764 D52 0.00479 -0.00000 0.00000 0.00000 0.00000 0.00479 D53 -0.02731 0.00000 -0.00000 0.00001 0.00000 -0.02730 D54 3.03512 0.00000 -0.00000 0.00000 0.00000 3.03512 D55 0.02794 -0.00000 0.00000 -0.00001 -0.00001 0.02794 D56 3.10927 -0.00000 -0.00000 -0.00000 -0.00000 3.10927 D57 -3.00028 -0.00000 0.00000 -0.00001 -0.00001 -3.00028 D58 0.08105 -0.00000 0.00000 -0.00001 -0.00001 0.08105 D59 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D60 -0.06172 -0.00000 0.00000 0.00000 0.00000 -0.06171 D61 0.07474 0.00000 -0.00000 0.00000 0.00000 0.07474 D62 -3.12691 0.00000 0.00000 0.00000 0.00001 -3.12691 D63 -3.10665 -0.00000 0.00000 -0.00001 -0.00001 -3.10666 D64 0.09894 -0.00000 -0.00000 -0.00001 -0.00001 0.09893 D65 0.09572 -0.00000 -0.00000 -0.00001 -0.00001 0.09571 D66 -2.98188 -0.00000 -0.00000 -0.00001 -0.00001 -2.98190 D67 -0.04127 0.00000 -0.00000 0.00001 0.00001 -0.04126 D68 3.03326 0.00000 0.00000 0.00001 0.00001 3.03327 D69 3.03326 -0.00000 -0.00000 0.00000 -0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 -0.00000 -0.00000 -0.04653 D71 0.07556 0.00000 -0.00001 -0.00001 -0.00001 0.07555 D72 -3.12455 0.00000 -0.00000 -0.00001 -0.00001 -3.12456 D73 -3.07282 0.00000 -0.00000 -0.00000 -0.00000 -3.07282 D74 0.01025 0.00000 -0.00000 -0.00000 -0.00000 0.01025 D75 0.00952 0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13320 -0.00000 -0.00000 -0.00000 -0.00001 3.13320 D77 -3.11039 0.00000 0.00000 0.00000 0.00001 -3.11039 D78 0.01329 -0.00000 0.00000 0.00000 0.00000 0.01329 D79 -2.96929 0.00000 0.00004 0.00004 0.00008 -2.96922 D80 0.17037 0.00000 0.00004 0.00004 0.00008 0.17045 D81 0.19105 0.00000 0.00004 0.00004 0.00008 0.19114 D82 -2.95247 0.00000 0.00004 0.00004 0.00008 -2.95239 D83 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D84 0.02004 0.00000 0.00000 0.00000 0.00001 0.02005 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11962 0.00000 0.00000 0.00000 0.00001 -3.11961 D87 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D88 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D90 3.13669 0.00000 -0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12442 -0.00000 -0.00000 -0.00000 -0.00001 3.12441 D94 -0.01195 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D97 3.13382 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D99 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.341030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189149 5.321922 7.766812 2 9 0 -0.088017 7.408587 1.301377 3 9 0 3.020229 10.138229 4.854976 4 8 0 2.704815 5.902192 5.079785 5 1 0 1.752370 5.741522 5.042755 6 7 0 4.798163 6.207672 1.522582 7 7 0 4.794994 8.213703 2.572082 8 7 0 4.682160 7.206831 3.466471 9 7 0 1.889330 7.703734 8.785127 10 7 0 -0.107510 9.176209 15.968958 11 6 0 4.864987 7.562179 1.426276 12 6 0 4.673321 6.022888 2.822096 13 6 0 4.423069 7.484405 4.853039 14 6 0 2.922457 7.294591 5.179659 15 6 0 2.067516 8.088933 4.134116 16 6 0 1.310853 7.388485 3.191054 17 6 0 0.635038 8.094695 2.204021 18 6 0 0.635966 9.495067 2.176977 19 6 0 1.424441 10.148707 3.094448 20 6 0 2.149256 9.478677 4.037143 21 6 0 2.568860 7.821724 6.509325 22 6 0 2.207657 7.097609 7.634333 23 6 0 1.755051 5.482060 9.397806 24 6 0 1.646195 6.824165 9.770730 25 6 0 1.277047 7.307331 11.108831 26 6 0 1.214391 6.443242 12.210930 27 6 0 0.857971 6.919917 13.463253 28 6 0 0.560204 8.279612 13.629647 29 6 0 0.625618 9.153758 12.535279 30 6 0 0.982509 8.666801 11.287616 31 6 0 0.192091 8.774872 14.919704 32 1 0 4.975708 8.083915 0.485797 33 1 0 4.574618 5.080411 3.339520 34 1 0 1.290674 6.305685 3.159465 35 1 0 -0.025174 10.009434 1.480623 36 1 0 2.581996 8.898435 6.638302 37 1 0 1.580255 4.606217 10.008436 38 1 0 1.457617 5.391089 12.102031 39 1 0 0.812633 6.249744 14.315400 40 1 0 0.395139 10.205455 12.670917 41 1 0 1.036820 9.332398 10.432801 42 1 0 4.726243 8.511182 5.046780 43 1 0 4.998291 6.801716 5.483718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165299 0.000000 3 F 5.689139 5.453458 0.000000 4 O 2.796916 4.934116 4.253708 0.000000 5 H 2.790579 4.490438 4.579711 0.966611 0.000000 6 N 6.825095 5.036456 5.451163 4.138734 4.678223 7 N 6.491383 5.109472 3.473499 4.000064 4.633947 8 N 5.316101 5.242416 3.644592 2.866141 3.635309 9 N 2.607659 7.746194 4.759389 4.200015 4.227811 10 N 9.349084 14.773719 11.585717 11.713345 11.603368 11 C 7.237490 4.956959 4.668527 4.557415 5.107063 12 C 5.577874 5.186819 4.878662 2.997790 3.680006 13 C 4.261080 5.741947 3.001791 2.346745 3.194725 14 C 3.335045 4.910908 2.863783 1.412840 1.949325 15 C 4.568110 3.624031 2.372111 2.466227 2.536785 16 C 5.097024 2.351195 3.640287 2.778399 2.517185 17 C 6.406885 1.344738 4.110076 4.166660 3.852825 18 C 7.146592 2.375758 3.642807 5.061144 4.852643 19 C 6.761185 3.607061 2.376154 4.859404 4.829773 20 C 5.584858 4.095739 1.364717 3.766563 3.890386 21 C 2.823909 5.861092 2.882152 2.397221 2.672961 22 C 1.780718 6.743379 4.198866 2.863897 2.960158 23 C 1.695354 8.524116 6.627057 4.441156 4.362774 24 C 2.562659 8.664812 6.085690 4.896496 4.851509 25 C 3.992852 9.902515 7.082610 6.353136 6.282911 26 C 4.685904 11.029347 8.427576 7.305294 7.222504 27 C 6.064245 12.208396 9.441151 8.644602 8.549466 28 C 6.765665 12.375989 9.300593 9.129710 9.033154 29 C 6.313943 11.391025 8.104961 8.395244 8.309684 30 C 5.004024 10.121961 6.906248 7.010462 6.938893 31 C 8.189931 13.689558 10.543048 10.554149 10.449393 32 H 8.270834 5.173253 5.209014 5.569703 6.053311 33 H 5.034849 5.595945 5.504022 2.683283 3.362017 34 H 4.796113 2.563137 4.533708 2.418725 2.019461 35 H 8.148139 2.607774 4.547232 6.105427 5.836396 36 H 3.770851 6.150722 2.215714 3.379576 3.633201 37 H 2.430609 9.297810 7.696416 5.218791 5.096717 38 H 4.397050 11.095648 8.803233 7.150431 7.074112 39 H 6.755713 13.096522 10.463910 9.433861 9.333989 40 H 7.149659 11.718462 8.245275 9.026515 8.941904 41 H 4.951695 9.399426 5.974564 6.572922 6.516057 42 H 4.899674 6.198457 2.365281 3.300620 4.063860 43 H 3.910701 6.612927 3.929423 2.496465 3.443031 6 7 8 9 10 6 N 0.000000 7 N 2.263984 0.000000 8 N 2.188717 1.351464 0.000000 9 N 7.965179 6.877855 6.027845 0.000000 10 N 15.542703 14.298156 13.532611 7.600196 0.000000 11 C 1.359570 1.319944 2.078965 7.938971 15.453816 12 C 1.318510 2.208390 1.347969 6.792171 14.340145 13 C 3.586459 2.423422 1.437619 4.682868 12.122376 14 C 4.251339 3.339255 2.457493 3.772817 11.363545 15 C 4.220864 3.145578 2.839052 4.670335 12.082069 16 C 4.042209 3.633642 3.387413 5.632732 12.980082 17 C 4.621344 4.177902 4.331429 6.710965 13.827311 18 C 5.344070 4.369842 4.823951 6.960420 13.815686 19 C 5.420749 3.921446 4.405197 6.211106 13.001755 20 C 4.902979 3.278185 3.450008 5.075563 12.147127 21 C 5.695838 4.539957 3.755408 2.378015 9.923822 22 C 6.697479 5.793650 4.848317 1.339047 8.896434 23 C 8.473854 7.955730 6.835462 2.308515 7.765044 24 C 8.851379 7.979116 7.007653 1.343193 6.857523 25 C 10.271499 9.277583 8.367231 2.435493 5.387999 26 C 11.275625 10.433727 9.437905 3.712211 4.831077 27 C 12.594128 11.652968 10.707119 4.854167 3.507358 28 C 12.993624 11.840926 11.019597 5.056439 2.592703 29 C 12.139566 10.841250 10.123702 4.214638 3.511144 30 C 10.768586 9.523702 8.774352 2.830596 4.833487 31 C 14.397545 13.189594 12.401452 6.454532 1.162655 32 H 2.150984 2.098115 3.120875 8.862796 16.332804 33 H 2.149874 3.233427 2.132920 6.614169 14.078373 34 H 3.871882 4.033090 3.522569 5.827607 13.201437 35 H 6.141640 5.258322 5.827278 7.895401 14.512508 36 H 6.190493 4.679783 4.163259 2.552637 9.714511 37 H 9.215710 8.868363 7.693004 3.344641 7.698130 38 H 11.124334 10.484521 9.395078 4.066516 5.632928 39 H 13.399344 12.554755 11.558050 5.818701 3.484984 40 H 12.635438 11.194297 10.587357 4.857014 3.491286 41 H 10.163839 8.784433 8.144710 2.468633 5.655344 42 H 4.210856 2.493462 2.049549 4.761857 11.962500 43 H 4.010429 3.242324 2.081669 4.623697 11.901583 11 12 13 14 15 11 C 0.000000 12 C 2.086737 0.000000 13 C 3.456016 2.514635 0.000000 14 C 4.234727 3.200134 1.547433 0.000000 15 C 3.928831 3.574935 2.535929 1.566864 0.000000 16 C 3.971962 3.647900 3.529488 2.561373 1.397330 17 C 4.333696 4.580625 4.662503 3.837561 2.403600 18 C 4.710013 5.363995 5.054327 4.368780 2.803023 19 C 4.616306 5.258496 4.379831 3.839028 2.395229 20 C 4.226675 4.448564 3.132577 2.583296 1.395519 21 C 5.583633 4.610881 2.509016 1.473401 2.442205 22 C 6.768841 5.512908 3.576767 2.564209 3.640589 23 C 8.805901 7.214482 5.637606 4.737179 5.882164 24 C 8.974140 7.621617 5.686003 4.788327 5.792112 25 C 10.329092 9.047345 7.004551 6.153260 7.062747 26 C 11.440614 10.014544 8.094331 7.285674 8.286800 27 C 12.702657 11.340008 9.336185 8.545198 9.479578 28 C 12.960252 11.781922 9.622002 8.829088 9.616312 29 C 11.996471 10.978714 8.730646 7.926986 8.590254 30 C 10.655509 9.606113 7.391840 6.553892 7.258357 31 C 14.331056 13.191169 10.995645 10.223238 10.968894 32 H 1.081188 3.130106 4.442705 5.183745 4.665601 33 H 3.147061 1.079691 2.844801 3.319389 3.996017 34 H 4.166345 3.411171 3.750930 2.778819 2.175638 35 H 5.468609 6.306184 6.126649 5.453601 3.886991 36 H 5.844899 5.215922 2.928515 2.194509 2.681591 37 H 9.653012 7.950942 6.553142 5.687349 6.846486 38 H 11.414708 9.841601 8.107019 7.327230 8.434335 39 H 13.574741 12.126517 10.202740 9.434237 10.421895 40 H 12.385815 11.523714 9.205844 8.424928 8.952848 41 H 9.945152 9.060896 6.783473 5.941699 6.502459 42 H 3.745385 3.338208 1.087990 2.179770 2.842548 43 H 4.130244 2.792206 1.093023 2.155102 3.473873 16 17 18 19 20 16 C 0.000000 17 C 1.389133 0.000000 18 C 2.433416 1.400634 0.000000 19 C 2.764246 2.373812 1.375024 0.000000 20 C 2.405762 2.751108 2.398027 1.364906 0.000000 21 C 3.575080 4.727560 5.030447 4.287881 3.005536 22 C 4.542202 5.740697 6.164476 5.525684 4.314241 23 C 6.508113 7.735039 8.336483 7.849791 6.698138 24 C 6.612340 7.738977 8.112913 7.461534 6.338259 25 C 7.918265 8.962575 9.218199 8.504438 7.448776 26 C 9.069782 10.158798 10.503734 9.843009 8.769187 27 C 10.292849 11.322549 11.578460 10.874654 9.852220 28 C 10.503418 11.427367 11.517236 10.734562 9.796886 29 C 9.534163 10.385403 10.363929 9.526664 8.639755 30 C 8.203428 9.108224 9.154773 8.337827 7.388492 31 C 11.863175 12.741563 12.770779 11.968408 11.079529 32 H 4.607950 4.668385 4.866703 4.866202 4.748289 33 H 4.000177 5.088767 6.029401 5.972545 5.070878 34 H 1.083449 2.131498 3.400894 3.845898 3.402258 35 H 3.402927 2.150677 1.089306 2.173755 3.397887 36 H 3.972314 4.909123 4.903715 3.932177 2.699995 37 H 7.368194 8.600686 9.280317 8.862657 7.727934 38 H 9.133271 10.293528 10.771465 10.186883 9.068030 39 H 11.193571 12.252383 12.566012 11.894788 10.856111 40 H 9.931851 10.680299 10.520715 9.631794 8.840090 41 H 7.503119 8.331036 8.267151 7.393784 6.493332 42 H 4.045870 4.999270 5.092560 4.170730 2.931941 43 H 4.381530 5.609472 6.100701 5.448244 4.168417 21 22 23 24 25 21 C 0.000000 22 C 1.385805 0.000000 23 C 3.805211 2.434067 0.000000 24 C 3.533156 2.225803 1.397200 0.000000 25 C 4.805084 3.603075 2.547099 1.469774 0.000000 26 C 6.020224 4.728637 3.021565 2.507217 1.401855 27 C 7.217861 5.985778 4.404549 3.776930 2.422606 28 C 7.412377 6.328903 5.211759 4.264850 2.795300 29 C 6.470133 5.545256 4.959912 3.756503 2.422479 30 C 5.105167 4.160508 3.782960 2.477243 1.402454 31 C 8.791586 7.742889 6.616405 5.694876 4.225347 32 H 6.491884 7.728938 9.826809 9.943973 11.275284 33 H 4.646022 5.302548 6.694333 7.278516 8.728994 34 H 3.892775 4.635995 6.309588 6.641087 8.012235 35 H 6.066542 7.164664 9.292368 9.036884 10.084618 36 H 1.084489 2.091694 4.468816 3.871747 4.921395 37 H 4.853926 3.498146 1.081907 2.231624 2.932375 38 H 6.198484 4.840980 2.722054 2.743034 2.165880 39 H 8.154156 6.877617 5.065592 4.656051 3.408263 40 H 6.955031 6.189597 5.905344 4.627025 3.408372 41 H 4.474701 3.767833 4.051194 2.664753 2.148399 42 H 2.696052 3.877744 6.077416 5.886291 7.077759 43 H 2.827441 3.535581 5.251683 5.442014 6.763519 26 27 28 29 30 26 C 0.000000 27 C 1.386567 0.000000 28 C 2.411010 1.401828 0.000000 29 C 2.792624 2.430056 1.402160 0.000000 30 C 2.418779 2.792939 2.411091 1.386059 0.000000 31 C 3.717398 2.450612 1.430048 2.452954 3.718669 32 H 12.422482 13.664737 13.867075 12.855266 11.531032 33 H 9.583859 10.940165 11.499439 10.805033 9.430677 34 H 9.052832 10.331146 10.679639 9.821390 8.469751 35 H 11.375136 12.405986 12.285508 11.106805 9.949633 36 H 6.241193 7.312096 7.304073 6.218274 4.922208 37 H 2.891280 4.220268 5.258089 5.289272 4.299063 38 H 1.085378 2.133030 3.388587 3.877835 3.408708 39 H 2.151196 1.085054 2.157392 3.411320 3.877950 40 H 3.877758 3.411271 2.157610 1.085166 2.150810 41 H 3.397130 3.877588 3.399315 2.149747 1.084747 42 H 8.242240 9.398546 9.543328 8.561871 7.279272 43 H 7.726693 8.990506 9.393452 8.624203 7.300019 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921154 4.162409 0.000000 34 H 12.066772 4.887747 3.509702 0.000000 35 H 13.497416 5.450332 6.993487 4.274075 0.000000 36 H 8.620239 6.651814 5.424926 4.526829 5.885007 37 H 6.589783 10.691311 7.325674 7.062609 10.222316 38 H 4.581574 12.432424 9.305579 8.990765 11.676561 39 H 2.669555 14.558616 11.661467 11.166313 13.400324 40 H 2.672983 13.189379 11.437181 10.318814 11.199900 41 H 4.599641 10.771093 8.995001 7.882059 9.040337 42 H 10.867506 4.587740 3.835091 4.497701 6.126842 43 H 10.771756 5.159822 2.782081 4.403933 7.179793 36 37 38 39 40 36 H 0.000000 37 H 5.548371 0.000000 38 H 6.589237 2.239242 0.000000 39 H 8.311681 4.673368 2.460142 0.000000 40 H 6.548518 6.312272 4.962924 4.304216 0.000000 41 H 4.119966 4.776211 4.300850 4.962619 2.486594 42 H 2.698278 7.054362 8.378273 10.312020 8.930649 43 H 3.401144 6.080810 7.637297 9.788923 9.188595 41 42 43 41 H 0.000000 42 H 6.579929 0.000000 43 H 6.825762 1.785273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406248 0.0578809 0.0550395 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4743102840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4293771063 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000068 0.000040 -0.000024 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1919 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2842 1719. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001063 -0.000000323 -0.000000542 2 9 -0.000000634 -0.000000311 0.000000757 3 9 0.000000029 0.000000766 0.000000845 4 8 -0.000000545 0.000000197 0.000000492 5 1 0.000000860 0.000000044 -0.000000129 6 7 -0.000000371 0.000000657 0.000001165 7 7 -0.000000772 0.000000716 -0.000000451 8 7 0.000000729 0.000001014 0.000001255 9 7 -0.000000102 -0.000000263 0.000001064 10 7 0.000000531 -0.000000632 0.000000342 11 6 -0.000000691 0.000000137 -0.000000774 12 6 -0.000000703 0.000000039 -0.000002137 13 6 0.000000248 0.000001623 -0.000001155 14 6 -0.000000732 -0.000002347 -0.000000073 15 6 -0.000000613 0.000002768 -0.000000871 16 6 -0.000000412 -0.000001260 0.000000680 17 6 -0.000000691 -0.000000539 -0.000000462 18 6 -0.000001372 -0.000000486 -0.000000306 19 6 -0.000000879 0.000000517 0.000000689 20 6 -0.000001701 -0.000001797 -0.000001021 21 6 0.000000797 0.000001651 0.000000583 22 6 -0.000000113 -0.000000854 -0.000000999 23 6 0.000000313 -0.000000909 0.000001076 24 6 0.000001222 0.000000688 -0.000001757 25 6 0.000000424 -0.000000759 0.000000514 26 6 0.000000625 -0.000000317 0.000001180 27 6 0.000001269 -0.000001497 -0.000000529 28 6 0.000000133 0.000000256 0.000001132 29 6 0.000000533 -0.000000620 -0.000000707 30 6 -0.000000153 0.000001080 0.000000756 31 6 0.000001012 -0.000000695 -0.000000498 32 1 -0.000000848 0.000000686 0.000000066 33 1 0.000000506 0.000000691 -0.000000759 34 1 0.000000140 0.000000007 0.000000003 35 1 -0.000000762 -0.000000214 0.000000205 36 1 -0.000000443 -0.000000069 0.000000261 37 1 0.000001020 0.000000323 -0.000000171 38 1 0.000001028 0.000000076 0.000000126 39 1 0.000001125 -0.000000328 0.000000044 40 1 0.000000057 -0.000000453 0.000000157 41 1 -0.000000010 -0.000000462 0.000000383 42 1 -0.000000852 0.000000497 0.000000033 43 1 -0.000000264 0.000000701 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002768 RMS 0.000000825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001420 RMS 0.000000334 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= -2.14D-10 DEPred=-1.34D-10 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.85D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= -1 0 0 Eigenvalues --- 0.00081 0.00250 0.00573 0.00621 0.00977 Eigenvalues --- 0.01255 0.01356 0.01552 0.01584 0.01794 Eigenvalues --- 0.01826 0.01861 0.01991 0.02021 0.02059 Eigenvalues --- 0.02062 0.02124 0.02129 0.02165 0.02166 Eigenvalues --- 0.02169 0.02195 0.02198 0.02200 0.02228 Eigenvalues --- 0.02313 0.02319 0.02420 0.02468 0.02486 Eigenvalues --- 0.02561 0.03637 0.04687 0.05348 0.05451 Eigenvalues --- 0.05665 0.06126 0.06455 0.07095 0.07306 Eigenvalues --- 0.08204 0.08325 0.09377 0.12707 0.14096 Eigenvalues --- 0.15406 0.15809 0.15887 0.15972 0.15987 Eigenvalues --- 0.16003 0.16009 0.16024 0.16060 0.16214 Eigenvalues --- 0.16387 0.16498 0.19401 0.21796 0.22066 Eigenvalues --- 0.22966 0.23204 0.23536 0.23630 0.23950 Eigenvalues --- 0.24112 0.24526 0.24908 0.24912 0.24954 Eigenvalues --- 0.25034 0.25215 0.25901 0.26112 0.26922 Eigenvalues --- 0.27633 0.29704 0.32619 0.34299 0.34509 Eigenvalues --- 0.34787 0.34921 0.34929 0.35217 0.35288 Eigenvalues --- 0.35307 0.35379 0.35461 0.35541 0.35818 Eigenvalues --- 0.35967 0.36288 0.36512 0.37285 0.39943 Eigenvalues --- 0.41108 0.41295 0.41552 0.42077 0.42335 Eigenvalues --- 0.43771 0.43869 0.44863 0.45422 0.46006 Eigenvalues --- 0.46069 0.46512 0.47121 0.48069 0.48622 Eigenvalues --- 0.50541 0.51495 0.51671 0.52285 0.53508 Eigenvalues --- 0.54184 0.54365 0.56051 0.57081 0.60114 Eigenvalues --- 0.63112 0.68432 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.76434125D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.08777848D-04 Quartic linear search produced a step of 0.12928. Iteration 1 RMS(Cart)= 0.00007118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20375 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57894 0.00000 -0.00000 0.00000 0.00000 2.57894 R5 1.82663 -0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 -0.00000 -0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 -0.00000 -0.00000 2.56921 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54729 0.00000 0.00000 0.00000 0.00000 2.54729 R12 2.71671 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R15 2.19710 0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92422 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96094 0.00000 0.00000 0.00000 0.00001 2.96095 R22 2.78432 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63715 -0.00000 -0.00000 -0.00000 -0.00000 2.63715 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 0.00000 -0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 0.00000 -0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R36 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 -0.00000 0.00000 0.00000 2.65025 R38 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 -0.00000 0.00000 0.00000 1.89474 A3 1.78656 0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 -0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21846 -0.00000 -0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 -0.00000 -0.00000 -0.00000 1.91886 A18 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 -0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 -0.00000 -0.00000 -0.00000 1.95996 A24 1.90297 -0.00000 -0.00000 -0.00001 -0.00001 1.90296 A25 1.95986 -0.00000 -0.00000 -0.00001 -0.00001 1.95985 A26 1.86489 0.00000 0.00000 0.00001 0.00001 1.86489 A27 2.08483 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A32 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 A33 2.07048 -0.00000 -0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 -0.00000 -0.00000 0.00000 0.00000 2.05192 A37 2.07607 0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 -0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 0.00000 -0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 -0.00000 -0.00000 -0.00000 2.10105 A43 2.22462 -0.00000 -0.00000 -0.00000 -0.00000 2.22461 A44 2.04836 0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19463 0.00000 0.00000 0.00000 0.00000 2.19463 A48 2.12130 -0.00000 -0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 -0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10351 A51 2.23240 -0.00000 -0.00000 0.00000 0.00000 2.23240 A52 2.00321 0.00000 0.00000 -0.00000 -0.00000 2.00320 A53 2.09236 0.00000 -0.00000 -0.00000 -0.00000 2.09236 A54 2.18748 -0.00000 -0.00000 0.00000 0.00000 2.18749 A55 2.12273 0.00000 -0.00000 0.00000 0.00000 2.12274 A56 2.07998 0.00000 0.00000 -0.00000 -0.00000 2.07998 A57 2.08047 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A58 2.10557 0.00000 -0.00000 0.00000 0.00000 2.10557 A59 2.10439 -0.00000 -0.00000 0.00000 0.00000 2.10439 A60 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A61 2.08892 -0.00000 -0.00000 0.00000 0.00000 2.08892 A62 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A63 2.09091 0.00000 -0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A67 2.08926 0.00000 -0.00000 0.00000 0.00000 2.08926 A68 2.09063 0.00000 -0.00000 0.00000 0.00000 2.09063 A69 2.10330 -0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10527 -0.00000 -0.00000 0.00000 0.00000 2.10527 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 0.00000 -0.00000 0.00000 0.00000 -0.00580 D2 3.08176 -0.00000 -0.00000 0.00000 0.00000 3.08176 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11977 -0.00000 -0.00000 0.00001 0.00001 3.11978 D5 -2.88501 0.00000 -0.00000 0.00001 0.00001 -2.88500 D6 -0.82780 -0.00000 -0.00000 0.00000 0.00000 -0.82780 D7 1.26602 0.00000 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0.00001 0.00001 0.84650 D26 0.01222 -0.00000 0.00000 -0.00000 -0.00000 0.01222 D27 -3.07792 0.00000 0.00000 -0.00000 -0.00000 -3.07792 D28 -0.01406 -0.00000 -0.00000 0.00000 0.00000 -0.01406 D29 -3.13880 0.00000 0.00000 -0.00001 -0.00001 -3.13881 D30 1.20747 -0.00000 0.00000 -0.00001 -0.00001 1.20746 D31 -0.88021 -0.00000 0.00000 -0.00001 -0.00001 -0.88022 D32 -2.94349 -0.00000 -0.00000 -0.00001 -0.00001 -2.94350 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19988 0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86339 0.00000 0.00000 -0.00001 -0.00001 -0.86340 D36 -0.89675 0.00000 0.00000 -0.00001 -0.00000 -0.89676 D37 -2.98443 -0.00000 0.00000 -0.00001 -0.00000 -2.98444 D38 1.23547 -0.00000 -0.00000 -0.00001 -0.00001 1.23547 D39 -0.08944 -0.00000 -0.00000 -0.00001 -0.00001 -0.08945 D40 -3.11710 -0.00000 -0.00000 -0.00000 -0.00000 -3.11710 D41 1.92281 0.00000 -0.00000 -0.00001 -0.00001 1.92280 D42 -1.10485 0.00000 -0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23835 -0.00000 -0.00000 -0.00001 -0.00001 -2.23837 D44 1.01717 -0.00000 -0.00000 -0.00001 -0.00001 1.01716 D45 0.12701 -0.00000 0.00000 -0.00000 -0.00000 0.12701 D46 -3.00767 0.00000 0.00000 -0.00000 -0.00000 -3.00767 D47 -1.92900 -0.00000 0.00000 -0.00000 -0.00000 -1.92900 D48 1.21950 -0.00000 0.00000 -0.00000 -0.00000 1.21950 D49 2.26853 0.00000 0.00000 0.00000 0.00001 2.26853 D50 -0.86615 0.00000 0.00000 0.00000 0.00001 -0.86615 D51 -3.05764 0.00000 0.00000 0.00001 0.00001 -3.05763 D52 0.00479 -0.00000 0.00000 0.00000 0.00000 0.00479 D53 -0.02730 0.00000 0.00000 0.00000 0.00000 -0.02730 D54 3.03512 -0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02794 -0.00000 -0.00000 -0.00001 -0.00001 0.02793 D56 3.10927 -0.00000 -0.00000 -0.00001 -0.00001 3.10926 D57 -3.00028 -0.00000 -0.00000 -0.00001 -0.00001 -3.00029 D58 0.08105 -0.00000 -0.00000 -0.00000 -0.00000 0.08105 D59 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13994 D60 -0.06171 0.00000 0.00000 0.00000 0.00000 -0.06171 D61 0.07474 0.00000 0.00000 0.00001 0.00001 0.07475 D62 -3.12691 0.00000 0.00000 0.00001 0.00001 -3.12690 D63 -3.10666 -0.00000 -0.00000 -0.00001 -0.00001 -3.10666 D64 0.09893 -0.00000 -0.00000 -0.00001 -0.00001 0.09892 D65 0.09571 -0.00000 -0.00000 -0.00001 -0.00001 0.09570 D66 -2.98190 -0.00000 -0.00000 -0.00001 -0.00001 -2.98191 D67 -0.04126 0.00000 0.00000 0.00001 0.00001 -0.04126 D68 3.03327 0.00000 0.00000 0.00001 0.00001 3.03328 D69 3.03326 -0.00000 -0.00000 0.00000 0.00000 3.03326 D70 -0.04653 -0.00000 -0.00000 -0.00000 -0.00000 -0.04653 D71 0.07555 0.00000 -0.00000 -0.00000 -0.00000 0.07555 D72 -3.12456 0.00000 -0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 -0.00000 -0.00000 -0.00000 -3.07283 D74 0.01025 -0.00000 -0.00000 -0.00000 -0.00000 0.01025 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13320 0.00000 -0.00000 0.00001 0.00001 3.13320 D77 -3.11039 0.00000 0.00000 -0.00001 -0.00001 -3.11040 D78 0.01329 -0.00000 0.00000 -0.00000 -0.00000 0.01329 D79 -2.96922 -0.00000 0.00001 -0.00012 -0.00011 -2.96933 D80 0.17045 -0.00000 0.00001 -0.00012 -0.00011 0.17034 D81 0.19114 0.00000 0.00001 -0.00013 -0.00012 0.19102 D82 -2.95239 0.00000 0.00001 -0.00013 -0.00012 -2.95250 D83 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D84 0.02005 0.00000 0.00000 -0.00001 -0.00001 0.02004 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00697 D86 -3.11961 0.00000 0.00000 -0.00001 -0.00001 -3.11962 D87 3.13692 -0.00000 -0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 -0.00000 0.00000 0.00000 -0.00302 D89 -0.00656 -0.00000 -0.00000 0.00000 0.00000 -0.00655 D90 3.13668 -0.00000 -0.00000 0.00000 0.00000 3.13669 D91 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12441 -0.00000 -0.00000 0.00001 0.00001 3.12442 D94 -0.01196 -0.00000 -0.00000 0.00001 0.00001 -0.01195 D95 -0.00259 -0.00000 -0.00000 0.00000 0.00000 -0.00259 D96 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D97 3.13381 -0.00000 -0.00000 0.00001 0.00000 3.13382 D98 -0.00530 0.00000 -0.00000 0.00000 0.00000 -0.00529 D99 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D100 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D104 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.445190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189165 5.321925 7.766815 2 9 0 -0.087973 7.408523 1.301333 3 9 0 3.020152 10.138245 4.854978 4 8 0 2.704823 5.902201 5.079793 5 1 0 1.752382 5.741515 5.042752 6 7 0 4.798174 6.207689 1.522605 7 7 0 4.794963 8.213731 2.572085 8 7 0 4.682161 7.206865 3.466486 9 7 0 1.889315 7.703732 8.785130 10 7 0 -0.107471 9.176210 15.968974 11 6 0 4.864965 7.562197 1.426286 12 6 0 4.673343 6.022914 2.822121 13 6 0 4.423054 7.484446 4.853049 14 6 0 2.922441 7.294602 5.179662 15 6 0 2.067497 8.088928 4.134104 16 6 0 1.310866 7.388458 3.191034 17 6 0 0.635056 8.094650 2.203984 18 6 0 0.635961 9.495022 2.176929 19 6 0 1.424402 10.148682 3.094415 20 6 0 2.149212 9.478671 4.037128 21 6 0 2.568837 7.821733 6.509327 22 6 0 2.207647 7.097611 7.634335 23 6 0 1.755068 5.482057 9.397809 24 6 0 1.646193 6.824161 9.770733 25 6 0 1.277048 7.307326 11.108837 26 6 0 1.214279 6.443215 12.210913 27 6 0 0.857869 6.919891 13.463238 28 6 0 0.560223 8.279610 13.629658 29 6 0 0.625748 9.153777 12.535314 30 6 0 0.982628 8.666819 11.287649 31 6 0 0.192123 8.774872 14.919718 32 1 0 4.975667 8.083927 0.485801 33 1 0 4.574671 5.080439 3.339552 34 1 0 1.290712 6.305658 3.159448 35 1 0 -0.025166 10.009374 1.480552 36 1 0 2.581956 8.898444 6.638305 37 1 0 1.580294 4.606211 10.008440 38 1 0 1.457402 5.391040 12.101996 39 1 0 0.812442 6.249700 14.315366 40 1 0 0.395362 10.205492 12.670971 41 1 0 1.037023 9.332432 10.432852 42 1 0 4.726201 8.511233 5.046785 43 1 0 4.998285 6.801775 5.483737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165313 0.000000 3 F 5.689137 5.453459 0.000000 4 O 2.796910 4.934114 4.253709 0.000000 5 H 2.790583 4.490438 4.579709 0.966611 0.000000 6 N 6.825076 5.036407 5.451178 4.138723 4.678205 7 N 6.491374 5.109426 3.473515 4.000057 4.633934 8 N 5.316094 5.242397 3.644609 2.866142 3.635309 9 N 2.607658 7.746227 4.759385 4.200010 4.227817 10 N 9.349089 14.773787 11.585699 11.713342 11.603383 11 C 7.237474 4.956896 4.668543 4.557402 5.107042 12 C 5.577860 5.186795 4.878678 2.997787 3.680000 13 C 4.261078 5.741935 3.001797 2.346748 3.194727 14 C 3.335042 4.910907 2.863787 1.412838 1.949323 15 C 4.568117 3.624031 2.372111 2.466229 2.536786 16 C 5.097032 2.351196 3.640288 2.778397 2.517184 17 C 6.406898 1.344738 4.110077 4.166659 3.852825 18 C 7.146608 2.375758 3.642808 5.061143 4.852643 19 C 6.761196 3.607061 2.376154 4.859404 4.829773 20 C 5.584864 4.095740 1.364717 3.766563 3.890384 21 C 2.823909 5.861108 2.882150 2.397219 2.672966 22 C 1.780717 6.743401 4.198863 2.863891 2.960163 23 C 1.695354 8.524142 6.627054 4.441150 4.362780 24 C 2.562659 8.664846 6.085685 4.896491 4.851516 25 C 3.992855 9.902558 7.082603 6.353132 6.282921 26 C 4.685905 11.029353 8.427586 7.305292 7.222498 27 C 6.064247 12.208412 9.441155 8.644598 8.549463 28 C 6.765669 12.376047 9.300580 9.129708 9.033168 29 C 6.313948 11.391121 8.104931 8.395242 8.309712 30 C 5.004031 10.122055 6.906219 7.010459 6.938924 31 C 8.189935 13.689622 10.543032 10.554147 10.449407 32 H 8.270816 5.173172 5.209028 5.569688 6.053285 33 H 5.034839 5.595942 5.504040 2.683293 3.362027 34 H 4.796121 2.563138 4.533708 2.418722 2.019463 35 H 8.148161 2.607775 4.547232 6.105428 5.836399 36 H 3.770850 6.150744 2.215711 3.379575 3.633206 37 H 2.430608 9.297838 7.696412 5.218785 5.096723 38 H 4.397050 11.095618 8.803261 7.150432 7.074092 39 H 6.755713 13.096514 10.463924 9.433857 9.333976 40 H 7.149665 11.718589 8.245229 9.026512 8.941942 41 H 4.951702 9.399558 5.974514 6.572920 6.516104 42 H 4.899673 6.198439 2.365283 3.300621 4.063859 43 H 3.910697 6.612917 3.929426 2.496472 3.443037 6 7 8 9 10 6 N 0.000000 7 N 2.263984 0.000000 8 N 2.188717 1.351464 0.000000 9 N 7.965166 6.877849 6.027839 0.000000 10 N 15.542684 14.298141 13.532594 7.600194 0.000000 11 C 1.359570 1.319945 2.078965 7.938962 15.453800 12 C 1.318509 2.208390 1.347970 6.792160 14.340125 13 C 3.586458 2.423421 1.437618 4.682860 12.122355 14 C 4.251331 3.339250 2.457495 3.772815 11.363541 15 C 4.220851 3.145560 2.839051 4.670349 12.082086 16 C 4.042176 3.633608 3.387400 5.632753 12.980118 17 C 4.621304 4.177859 4.331412 6.710995 13.827366 18 C 5.344035 4.369800 4.823935 6.960455 13.815746 19 C 5.420733 3.921421 4.405192 6.211132 13.001792 20 C 4.902974 3.278174 3.450010 5.075577 12.147141 21 C 5.695830 4.539953 3.755407 2.378014 9.923817 22 C 6.697465 5.793643 4.848311 1.339047 8.896434 23 C 8.473835 7.955722 6.835454 2.308514 7.765051 24 C 8.851364 7.979109 7.007646 1.343193 6.857526 25 C 10.271483 9.277576 8.367223 2.435492 5.388000 26 C 11.275625 10.433745 9.437922 3.712219 4.831076 27 C 12.594124 11.652980 10.707130 4.854172 3.507359 28 C 12.993607 11.840915 11.019584 5.056439 2.592702 29 C 12.139535 10.841216 10.123665 4.214630 3.511144 30 C 10.768556 9.523667 8.774315 2.830586 4.833487 31 C 14.397526 13.189581 12.401436 6.454531 1.162655 32 H 2.150984 2.098115 3.120875 8.862786 16.332789 33 H 2.149871 3.233428 2.132922 6.614160 14.078355 34 H 3.871839 4.033052 3.522552 5.827627 13.201475 35 H 6.141594 5.258272 5.827256 7.895446 14.512591 36 H 6.190490 4.679784 4.163261 2.552635 9.714502 37 H 9.215687 8.868352 7.692993 3.344640 7.698143 38 H 11.124351 10.484564 9.395122 4.066533 5.632926 39 H 13.399349 12.554781 11.558075 5.818709 3.484985 40 H 12.635397 11.194244 10.587302 4.857002 3.491287 41 H 10.163798 8.784376 8.144651 2.468614 5.655343 42 H 4.210860 2.493466 2.049551 4.761848 11.962474 43 H 4.010431 3.242326 2.081667 4.623680 11.901549 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456015 2.514635 0.000000 14 C 4.234718 3.200133 1.547435 0.000000 15 C 3.928810 3.574933 2.535927 1.566867 0.000000 16 C 3.971919 3.647885 3.529479 2.561372 1.397330 17 C 4.333642 4.580606 4.662491 3.837560 2.403598 18 C 4.709963 5.363978 5.054315 4.368781 2.803022 19 C 4.616279 5.258491 4.379824 3.839030 2.395227 20 C 4.226664 4.448566 3.132574 2.583298 1.395517 21 C 5.583625 4.610877 2.509011 1.473401 2.442216 22 C 6.768830 5.512897 3.576761 2.564207 3.640600 23 C 8.805886 7.214467 5.637602 4.737177 5.882175 24 C 8.974129 7.621604 5.685996 4.788325 5.792125 25 C 10.329081 9.047331 7.004542 6.153259 7.062762 26 C 11.440621 10.014550 8.094354 7.285683 8.286808 27 C 12.702661 11.340008 9.336199 8.545203 9.479588 28 C 12.960238 11.781905 9.621986 8.829085 9.616329 29 C 11.996440 10.978681 8.730600 7.926975 8.590277 30 C 10.655478 9.606080 7.391794 6.553881 7.258382 31 C 14.331041 13.191151 10.995626 10.223234 10.968911 32 H 1.081188 3.130105 4.442703 5.183734 4.665575 33 H 3.147060 1.079691 2.844804 3.319395 3.996028 34 H 4.166296 3.411147 3.750919 2.778816 2.175639 35 H 5.468546 6.306160 6.126635 5.453603 3.886990 36 H 5.844898 5.215921 2.928510 2.194511 2.681605 37 H 9.652994 7.950923 6.553135 5.687346 6.846496 38 H 11.414736 9.841627 8.107075 7.327250 8.434341 39 H 13.574755 12.126528 10.202772 9.434246 10.421901 40 H 12.385771 11.523669 9.205776 8.424911 8.952876 41 H 9.945105 9.060848 6.783396 5.941680 6.502493 42 H 3.745389 3.338211 1.087990 2.179769 2.842540 43 H 4.130246 2.792206 1.093023 2.155103 3.473872 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433416 1.400633 0.000000 19 C 2.764247 2.373812 1.375024 0.000000 20 C 2.405762 2.751108 2.398027 1.364907 0.000000 21 C 3.575093 4.727576 5.030465 4.287896 3.005545 22 C 4.542217 5.740718 6.164500 5.525703 4.314251 23 C 6.508129 7.735062 8.336510 7.849810 6.698148 24 C 6.612361 7.739007 8.112948 7.461559 6.338271 25 C 7.918291 8.962613 9.218242 8.504468 7.448791 26 C 9.069787 10.158807 10.503752 9.843027 8.769200 27 C 10.292859 11.322566 11.578485 10.874675 9.852232 28 C 10.503451 11.427416 11.517290 10.734598 9.796901 29 C 9.534217 10.385480 10.364009 9.526713 8.639772 30 C 8.203482 9.108301 9.154852 8.337876 7.388510 31 C 11.863210 12.741615 12.770837 11.968444 11.079544 32 H 4.607899 4.668316 4.866637 4.866165 4.748272 33 H 4.000180 5.088767 6.029401 5.972552 5.070889 34 H 1.083448 2.131499 3.400895 3.845899 3.402258 35 H 3.402929 2.150678 1.089306 2.173754 3.397888 36 H 3.972330 4.909145 4.903741 3.932198 2.700010 37 H 7.368210 8.600710 9.280345 8.862676 7.727943 38 H 9.133257 10.293512 10.771461 10.186892 9.068044 39 H 11.193568 12.252382 12.566022 11.894801 10.856122 40 H 9.931920 10.680399 10.520817 9.631853 8.840108 41 H 7.503197 8.331143 8.267258 7.393848 6.493354 42 H 4.045856 4.999253 5.092542 4.170716 2.931931 43 H 4.381524 5.609463 6.100691 5.448238 4.168414 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805211 2.434067 0.000000 24 C 3.533156 2.225803 1.397201 0.000000 25 C 4.805083 3.603076 2.547101 1.469775 0.000000 26 C 6.020234 4.728645 3.021561 2.507219 1.401855 27 C 7.217867 5.985783 4.404548 3.776932 2.422606 28 C 7.412374 6.328904 5.211765 4.264852 2.795302 29 C 6.470120 5.545251 4.959922 3.756504 2.422480 30 C 5.105153 4.160503 3.782970 2.477244 1.402454 31 C 8.791582 7.742890 6.616411 5.694878 4.225348 32 H 6.491875 7.728926 9.826793 9.943961 11.275273 33 H 4.646023 5.302541 6.694321 7.278505 8.728982 34 H 3.892785 4.636009 6.309604 6.641107 8.012260 35 H 6.066564 7.164696 9.292405 9.036931 10.084676 36 H 1.084489 2.091694 4.468815 3.871745 4.921392 37 H 4.853925 3.498145 1.081906 2.231625 2.932380 38 H 6.198508 4.840996 2.722042 2.743039 2.165881 39 H 8.154168 6.877625 5.065588 4.656054 3.408263 40 H 6.955010 6.189589 5.905356 4.627025 3.408373 41 H 4.474675 3.767822 4.051208 2.664754 2.148400 42 H 2.696045 3.877738 6.077413 5.886284 7.077748 43 H 2.827431 3.535569 5.251673 5.441999 6.763500 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401828 0.000000 29 C 2.792624 2.430055 1.402160 0.000000 30 C 2.418779 2.792939 2.411092 1.386059 0.000000 31 C 3.717398 2.450613 1.430048 2.452954 3.718669 32 H 12.422489 13.664740 13.867062 12.855237 11.531003 33 H 9.583863 10.940165 11.499424 10.805003 9.430649 34 H 9.052833 10.331154 10.679672 9.821447 8.469808 35 H 11.375164 12.406023 12.285582 11.106911 9.949736 36 H 6.241206 7.312104 7.304066 6.218252 4.922185 37 H 2.891270 4.220266 5.258101 5.289291 4.299083 38 H 1.085378 2.133027 3.388586 3.877835 3.408709 39 H 2.151195 1.085054 2.157393 3.411320 3.877950 40 H 3.877758 3.411272 2.157611 1.085166 2.150809 41 H 3.397130 3.877587 3.399314 2.149746 1.084747 42 H 8.242270 9.398566 9.543308 8.561813 7.279212 43 H 7.726717 8.990519 9.393424 8.624136 7.299951 31 32 33 34 35 31 C 0.000000 32 H 15.221618 0.000000 33 H 12.921137 4.162407 0.000000 34 H 12.066808 4.887690 3.509699 0.000000 35 H 13.497495 5.450249 6.993482 4.274078 0.000000 36 H 8.620230 6.651811 5.424929 4.526842 5.885037 37 H 6.589795 10.691291 7.325657 7.062625 10.222355 38 H 4.581572 12.432450 9.305603 8.990744 11.676561 39 H 2.669556 14.558629 11.661476 11.166306 13.400342 40 H 2.672984 13.189337 11.437140 10.318888 11.200035 41 H 4.599640 10.771050 8.994960 7.882140 9.040474 42 H 10.867482 4.587744 3.835095 4.497687 6.126821 43 H 10.771724 5.159825 2.782081 4.403925 7.179780 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589266 2.239204 0.000000 39 H 8.311696 4.673357 2.460138 0.000000 40 H 6.548483 6.312297 4.962924 4.304217 0.000000 41 H 4.119922 4.776236 4.300852 4.962618 2.486592 42 H 2.698269 7.054356 8.378344 10.312062 8.930560 43 H 3.401132 6.080797 7.637367 9.788960 9.188500 41 42 43 41 H 0.000000 42 H 6.579827 0.000000 43 H 6.825655 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406272 0.0578807 0.0550394 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748930316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4299597801 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000089 -0.000051 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2295 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3415 2620. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000883 -0.000000561 -0.000000314 2 9 -0.000000388 -0.000000234 0.000000704 3 9 0.000000058 0.000000731 0.000000794 4 8 -0.000000847 -0.000000497 0.000000172 5 1 0.000001222 0.000000111 -0.000000064 6 7 -0.000000240 0.000000512 0.000000599 7 7 -0.000000439 0.000000508 -0.000000614 8 7 -0.000000068 0.000000747 0.000000681 9 7 0.000000175 -0.000000199 0.000000411 10 7 0.000000547 -0.000000544 0.000000506 11 6 -0.000000792 0.000000856 -0.000000751 12 6 -0.000000317 0.000000226 -0.000001281 13 6 -0.000000008 0.000000766 -0.000000658 14 6 -0.000000281 -0.000000141 -0.000000158 15 6 -0.000000277 0.000001176 -0.000000014 16 6 -0.000000367 -0.000000399 0.000000157 17 6 -0.000001002 -0.000001004 -0.000000381 18 6 -0.000001173 0.000000072 0.000000008 19 6 -0.000000622 -0.000000080 0.000000544 20 6 -0.000002142 -0.000001066 -0.000001047 21 6 0.000000284 0.000000889 0.000000035 22 6 0.000000033 0.000000035 -0.000000651 23 6 0.000000451 -0.000000507 0.000000548 24 6 0.000000811 0.000000459 -0.000000645 25 6 0.000000436 -0.000000608 0.000000350 26 6 0.000000838 -0.000000358 0.000000576 27 6 0.000001013 -0.000000809 0.000000034 28 6 0.000000320 -0.000000000 0.000000895 29 6 0.000000347 -0.000000490 -0.000000220 30 6 -0.000000013 0.000000392 0.000000456 31 6 0.000000931 -0.000000821 -0.000000635 32 1 -0.000000837 0.000000717 -0.000000114 33 1 0.000000288 0.000000714 -0.000000446 34 1 0.000000009 -0.000000040 0.000000129 35 1 -0.000000915 -0.000000433 0.000000271 36 1 -0.000000426 -0.000000012 0.000000144 37 1 0.000000983 0.000000001 -0.000000022 38 1 0.000001084 -0.000000020 0.000000109 39 1 0.000001152 -0.000000298 0.000000018 40 1 0.000000072 -0.000000564 0.000000171 41 1 -0.000000014 -0.000000411 0.000000242 42 1 -0.000000614 0.000000397 -0.000000182 43 1 -0.000000152 0.000000786 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001319 RMS 0.000000208 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 24 DE= 4.55D-13 DEPred=-3.45D-11 R=-1.32D-02 Trust test=-1.32D-02 RLast= 2.38D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 -1 0 0 Eigenvalues --- 0.00068 0.00239 0.00573 0.00626 0.00972 Eigenvalues --- 0.01262 0.01357 0.01530 0.01582 0.01794 Eigenvalues --- 0.01826 0.01850 0.01985 0.02023 0.02057 Eigenvalues --- 0.02062 0.02124 0.02129 0.02154 0.02165 Eigenvalues --- 0.02167 0.02195 0.02198 0.02200 0.02227 Eigenvalues --- 0.02269 0.02318 0.02429 0.02460 0.02487 Eigenvalues --- 0.02539 0.03667 0.04651 0.05320 0.05462 Eigenvalues --- 0.05688 0.06105 0.06446 0.07134 0.07305 Eigenvalues --- 0.08204 0.08299 0.09299 0.12636 0.14104 Eigenvalues --- 0.15478 0.15838 0.15855 0.15955 0.15976 Eigenvalues --- 0.16003 0.16010 0.16013 0.16064 0.16168 Eigenvalues --- 0.16357 0.16518 0.19404 0.21867 0.22063 Eigenvalues --- 0.22951 0.23202 0.23417 0.23625 0.23892 Eigenvalues --- 0.24003 0.24515 0.24883 0.24920 0.24954 Eigenvalues --- 0.25029 0.25073 0.25899 0.26196 0.26704 Eigenvalues --- 0.27295 0.29735 0.32597 0.34265 0.34445 Eigenvalues --- 0.34782 0.34895 0.35046 0.35226 0.35296 Eigenvalues --- 0.35309 0.35385 0.35471 0.35518 0.35817 Eigenvalues --- 0.35966 0.36387 0.36534 0.36743 0.39980 Eigenvalues --- 0.41092 0.41180 0.41557 0.42092 0.42335 Eigenvalues --- 0.43696 0.43922 0.44894 0.45413 0.45779 Eigenvalues --- 0.46059 0.46517 0.47114 0.47666 0.48629 Eigenvalues --- 0.49203 0.51217 0.51675 0.52287 0.53456 Eigenvalues --- 0.54203 0.54529 0.56022 0.56094 0.60261 Eigenvalues --- 0.60540 0.67653 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.68532827D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.75425982D-04 Quartic linear search produced a step of -0.58695. Iteration 1 RMS(Cart)= 0.00022053 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 0.00000 3.36507 R2 3.20376 0.00000 -0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 -0.00000 0.00000 0.00000 2.54119 R4 2.57894 0.00000 -0.00000 -0.00000 -0.00000 2.57894 R5 1.82663 -0.00000 -0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56921 0.00000 0.00000 -0.00000 -0.00000 2.56921 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54729 0.00000 -0.00000 0.00000 0.00000 2.54729 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 -0.00000 0.00000 0.00000 2.53043 R14 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 -0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 -0.00000 0.00001 0.00000 2.96095 R22 2.78433 0.00000 -0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63715 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 0.00000 -0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 0.00000 2.04451 R35 2.77747 0.00000 -0.00000 0.00000 -0.00000 2.77747 R36 2.64912 0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 0.00000 -0.00000 0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 -0.00000 0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 -0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 -0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 -0.00000 0.00000 0.00000 2.13911 A15 1.93335 0.00000 -0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91885 A18 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 -0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00001 -0.00000 1.90296 A25 1.95985 0.00000 0.00000 -0.00001 -0.00000 1.95985 A26 1.86489 -0.00000 -0.00001 0.00001 0.00001 1.86490 A27 2.08482 -0.00000 0.00000 -0.00001 -0.00000 2.08482 A28 2.11680 -0.00000 -0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A30 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A32 2.06951 0.00000 -0.00000 0.00000 0.00000 2.06952 A33 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 -0.00000 0.00000 0.00000 2.11962 A36 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 0.00000 -0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 -0.00000 -0.00000 0.00000 0.00000 2.06807 A41 2.11246 0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00001 -0.00000 2.22461 A44 2.04837 0.00000 -0.00000 0.00000 0.00000 2.04837 A45 2.01018 -0.00000 -0.00000 0.00000 0.00000 2.01019 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 0.00000 -0.00000 0.00000 0.00000 2.19463 A48 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10351 0.00000 0.00000 0.00001 0.00001 2.10352 A51 2.23240 -0.00000 -0.00000 -0.00001 -0.00001 2.23240 A52 2.00320 0.00000 0.00000 0.00001 0.00001 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18749 -0.00000 -0.00000 -0.00001 -0.00001 2.18748 A55 2.12274 0.00000 -0.00000 -0.00001 -0.00001 2.12273 A56 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A57 2.08047 -0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A59 2.10439 -0.00000 -0.00000 -0.00001 -0.00001 2.10438 A60 2.07314 -0.00000 0.00000 0.00001 0.00001 2.07314 A61 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D2 3.08176 -0.00000 -0.00000 -0.00001 -0.00001 3.08174 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11978 -0.00000 -0.00001 -0.00003 -0.00003 3.11975 D5 -2.88500 0.00000 -0.00000 -0.00002 -0.00002 -2.88502 D6 -0.82780 0.00000 -0.00000 -0.00002 -0.00003 -0.82782 D7 1.26603 0.00000 -0.00001 -0.00001 -0.00002 1.26602 D8 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 -0.00000 -0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 -0.00000 0.00000 -0.00000 0.00000 -0.01258 D11 3.12809 0.00000 -0.00000 0.00000 0.00000 3.12809 D12 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01666 0.00000 -0.00001 0.00002 0.00001 -3.01665 D14 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D15 -3.12788 0.00000 -0.00000 0.00000 0.00000 -3.12788 D16 0.01712 0.00000 -0.00000 0.00000 0.00000 0.01712 D17 -3.12360 -0.00000 0.00000 -0.00000 -0.00000 -3.12361 D18 3.00563 -0.00000 0.00001 -0.00002 -0.00001 3.00562 D19 -0.13509 -0.00000 0.00001 -0.00002 -0.00001 -0.13510 D20 1.73477 -0.00000 0.00001 -0.00001 -0.00000 1.73476 D21 -0.37358 0.00000 0.00001 -0.00001 0.00000 -0.37358 D22 -2.46262 -0.00000 0.00001 -0.00001 -0.00000 -2.46262 D23 -1.23930 0.00000 -0.00001 0.00001 0.00001 -1.23929 D24 2.93554 0.00000 -0.00001 0.00002 0.00001 2.93555 D25 0.84650 0.00000 -0.00000 0.00001 0.00001 0.84650 D26 0.01222 -0.00000 0.00000 0.00001 0.00001 0.01222 D27 -3.07792 0.00000 0.00000 0.00002 0.00002 -3.07790 D28 -0.01406 -0.00000 -0.00000 -0.00001 -0.00001 -0.01407 D29 -3.13881 0.00000 0.00000 0.00001 0.00002 -3.13879 D30 1.20746 0.00000 0.00000 -0.00000 0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 -0.00000 0.00000 -0.88022 D32 -2.94350 -0.00000 0.00001 -0.00001 -0.00000 -2.94350 D33 -2.99562 0.00000 0.00000 -0.00000 0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86340 0.00000 0.00000 -0.00000 -0.00000 -0.86340 D36 -0.89676 0.00000 0.00000 -0.00000 0.00000 -0.89675 D37 -2.98444 -0.00000 0.00000 -0.00000 0.00000 -2.98444 D38 1.23547 -0.00000 0.00000 -0.00001 -0.00000 1.23546 D39 -0.08945 -0.00000 0.00000 -0.00001 -0.00001 -0.08945 D40 -3.11710 -0.00000 0.00000 -0.00001 -0.00000 -3.11711 D41 1.92280 -0.00000 0.00000 -0.00001 -0.00001 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00001 -0.00000 -1.10486 D43 -2.23837 -0.00000 0.00001 -0.00002 -0.00001 -2.23838 D44 1.01716 -0.00000 0.00001 -0.00001 -0.00001 1.01715 D45 0.12701 -0.00000 0.00000 0.00003 0.00003 0.12704 D46 -3.00767 0.00000 0.00000 0.00002 0.00002 -3.00765 D47 -1.92900 0.00000 0.00000 0.00003 0.00003 -1.92897 D48 1.21950 0.00000 0.00000 0.00002 0.00003 1.21953 D49 2.26853 0.00000 -0.00000 0.00004 0.00003 2.26857 D50 -0.86615 0.00000 -0.00000 0.00003 0.00003 -0.86612 D51 -3.05763 0.00000 -0.00000 0.00001 0.00001 -3.05762 D52 0.00479 0.00000 -0.00000 0.00000 0.00000 0.00479 D53 -0.02730 0.00000 -0.00000 0.00000 0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 0.00000 3.03512 D55 0.02793 -0.00000 0.00001 -0.00001 -0.00001 0.02792 D56 3.10926 -0.00000 0.00000 -0.00001 -0.00001 3.10925 D57 -3.00029 -0.00000 0.00000 -0.00001 -0.00000 -3.00029 D58 0.08105 -0.00000 0.00000 -0.00001 -0.00001 0.08104 D59 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D60 -0.06171 0.00000 -0.00000 0.00001 0.00000 -0.06171 D61 0.07475 0.00000 -0.00000 0.00001 0.00000 0.07475 D62 -3.12690 0.00000 -0.00001 0.00001 0.00001 -3.12689 D63 -3.10666 -0.00000 0.00000 -0.00001 -0.00000 -3.10667 D64 0.09892 -0.00000 0.00001 -0.00002 -0.00001 0.09891 D65 0.09570 -0.00000 0.00001 -0.00001 -0.00001 0.09569 D66 -2.98191 -0.00000 0.00001 -0.00002 -0.00001 -2.98192 D67 -0.04126 0.00000 -0.00000 0.00001 0.00001 -0.04125 D68 3.03328 0.00000 -0.00001 0.00002 0.00001 3.03329 D69 3.03326 -0.00000 -0.00000 -0.00000 -0.00000 3.03326 D70 -0.04653 0.00000 0.00000 0.00000 0.00000 -0.04653 D71 0.07555 0.00000 0.00000 0.00000 0.00001 0.07555 D72 -3.12457 0.00000 0.00000 -0.00001 -0.00001 -3.12457 D73 -3.07283 0.00000 0.00000 0.00001 0.00001 -3.07282 D74 0.01025 0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13320 0.00000 -0.00000 -0.00002 -0.00002 3.13318 D77 -3.11040 0.00000 0.00001 0.00003 0.00004 -3.11036 D78 0.01329 0.00000 0.00000 0.00001 0.00001 0.01330 D79 -2.96933 0.00000 0.00006 0.00027 0.00033 -2.96899 D80 0.17034 0.00000 0.00006 0.00027 0.00033 0.17067 D81 0.19102 0.00000 0.00007 0.00029 0.00036 0.19137 D82 -2.95250 0.00000 0.00007 0.00029 0.00035 -2.95215 D83 -3.13655 -0.00000 0.00000 0.00001 0.00001 -3.13654 D84 0.02004 0.00000 0.00001 0.00003 0.00004 0.02007 D85 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D86 -3.11962 0.00000 0.00001 0.00003 0.00004 -3.11959 D87 3.13692 -0.00000 -0.00000 -0.00001 -0.00001 3.13691 D88 -0.00302 0.00000 -0.00000 -0.00001 -0.00001 -0.00303 D89 -0.00655 -0.00000 -0.00000 -0.00001 -0.00001 -0.00657 D90 3.13669 0.00000 -0.00000 -0.00001 -0.00001 3.13668 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00001 -3.13881 D93 3.12442 -0.00000 -0.00000 -0.00002 -0.00003 3.12439 D94 -0.01195 -0.00000 -0.00000 -0.00002 -0.00002 -0.01197 D95 -0.00259 -0.00000 -0.00000 -0.00001 -0.00001 -0.00260 D96 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D97 3.13382 -0.00000 -0.00000 -0.00001 -0.00001 3.13380 D98 -0.00529 -0.00000 -0.00000 -0.00001 -0.00001 -0.00530 D99 0.00300 -0.00000 0.00000 0.00000 0.00001 0.00301 D100 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00001 0.00001 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001363 0.000006 NO RMS Displacement 0.000221 0.000004 NO Predicted change in Energy=-1.339933D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189089 5.321931 7.766808 2 9 0 -0.087935 7.408704 1.301278 3 9 0 3.020269 10.138235 4.855000 4 8 0 2.704707 5.902205 5.079780 5 1 0 1.752256 5.741574 5.042749 6 7 0 4.798100 6.207599 1.522611 7 7 0 4.795005 8.213633 2.572107 8 7 0 4.682138 7.206767 3.466499 9 7 0 1.889316 7.703746 8.785134 10 7 0 -0.107507 9.176156 15.968989 11 6 0 4.864974 7.562103 1.426303 12 6 0 4.673252 6.022821 2.822125 13 6 0 4.423031 7.484354 4.853061 14 6 0 2.922404 7.294592 5.179659 15 6 0 2.067519 8.088973 4.134093 16 6 0 1.310867 7.388550 3.191006 17 6 0 0.635116 8.094785 2.203947 18 6 0 0.636103 9.495157 2.176895 19 6 0 1.424559 10.148769 3.094402 20 6 0 2.149311 9.478713 4.037128 21 6 0 2.568823 7.821733 6.509327 22 6 0 2.207617 7.097617 7.634333 23 6 0 1.755022 5.482070 9.397811 24 6 0 1.646191 6.824177 9.770737 25 6 0 1.277058 7.307337 11.108845 26 6 0 1.214670 6.443287 12.210989 27 6 0 0.858252 6.919946 13.463318 28 6 0 0.560216 8.279588 13.629669 29 6 0 0.625368 9.153698 12.535256 30 6 0 0.982260 8.666757 11.287589 31 6 0 0.192100 8.774833 14.919731 32 1 0 4.975713 8.083833 0.485823 33 1 0 4.574521 5.080346 3.339547 34 1 0 1.290656 6.305751 3.159414 35 1 0 -0.024974 10.009551 1.480502 36 1 0 2.581980 8.898443 6.638310 37 1 0 1.580205 4.606234 10.008443 38 1 0 1.458123 5.391183 12.102117 39 1 0 0.813126 6.249806 14.315502 40 1 0 0.394682 10.205354 12.670865 41 1 0 1.036369 9.332325 10.432739 42 1 0 4.726232 8.511122 5.046809 43 1 0 4.998217 6.801645 5.483751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165371 0.000000 3 F 5.689136 5.453459 0.000000 4 O 2.796909 4.934113 4.253711 0.000000 5 H 2.790595 4.490460 4.579709 0.966611 0.000000 6 N 6.825052 5.036366 5.451183 4.138721 4.678217 7 N 6.491352 5.109405 3.473526 4.000058 4.633947 8 N 5.316065 5.242381 3.644619 2.866145 3.635321 9 N 2.607661 7.746268 4.759385 4.200008 4.227807 10 N 9.349073 14.773828 11.585738 11.713333 11.603352 11 C 7.237454 4.956861 4.668550 4.557402 5.107056 12 C 5.577831 5.186767 4.878685 2.997786 3.680012 13 C 4.261043 5.741925 3.001804 2.346750 3.194731 14 C 3.335039 4.910906 2.863789 1.412837 1.949322 15 C 4.568142 3.624030 2.372111 2.466230 2.536795 16 C 5.097073 2.351196 3.640289 2.778395 2.517202 17 C 6.406948 1.344738 4.110077 4.166658 3.852844 18 C 7.146657 2.375757 3.642808 5.061143 4.852659 19 C 6.761231 3.607061 2.376154 4.859404 4.829783 20 C 5.584884 4.095740 1.364717 3.766563 3.890390 21 C 2.823910 5.861120 2.882149 2.397218 2.672956 22 C 1.780718 6.743436 4.198863 2.863887 2.960155 23 C 1.695356 8.524216 6.627054 4.441149 4.362788 24 C 2.562657 8.664906 6.085683 4.896485 4.851510 25 C 3.992850 9.902618 7.082608 6.353125 6.282909 26 C 4.685902 11.029533 8.427538 7.305281 7.222539 27 C 6.064240 12.208578 9.441124 8.644588 8.549490 28 C 6.765656 12.376097 9.300604 9.129699 9.033143 29 C 6.313934 11.391052 8.105011 8.395236 8.309641 30 C 5.004018 10.121977 6.906296 7.010454 6.938848 31 C 8.189921 13.689667 10.543064 10.554137 10.449379 32 H 8.270799 5.173133 5.209034 5.569686 6.053299 33 H 5.034808 5.595917 5.504047 2.683294 3.362038 34 H 4.796162 2.563140 4.533708 2.418718 2.019485 35 H 8.148221 2.607775 4.547231 6.105428 5.836418 36 H 3.770850 6.150746 2.215711 3.379574 3.633191 37 H 2.430615 9.297917 7.696415 5.218790 5.096736 38 H 4.397046 11.095892 8.803153 7.150408 7.074176 39 H 6.755710 13.096754 10.463864 9.433847 9.334035 40 H 7.149650 11.718433 8.245359 9.026510 8.941839 41 H 4.951688 9.399359 5.974656 6.572917 6.515978 42 H 4.899636 6.198430 2.365290 3.300621 4.063859 43 H 3.910640 6.612908 3.929432 2.496472 3.443037 6 7 8 9 10 6 N 0.000000 7 N 2.263984 0.000000 8 N 2.188717 1.351464 0.000000 9 N 7.965157 6.877842 6.027829 0.000000 10 N 15.542687 14.298164 13.532606 7.600201 0.000000 11 C 1.359570 1.319945 2.078965 7.938955 15.453816 12 C 1.318509 2.208390 1.347970 6.792149 14.340125 13 C 3.586457 2.423420 1.437618 4.682846 12.122368 14 C 4.251327 3.339251 2.457497 3.772815 11.363551 15 C 4.220839 3.145555 2.839049 4.670368 12.082113 16 C 4.042151 3.633595 3.387390 5.632781 12.980145 17 C 4.621270 4.177840 4.331397 6.711033 13.827409 18 C 5.344001 4.369778 4.823920 6.960497 13.815809 19 C 5.420713 3.921409 4.405184 6.211164 13.001853 20 C 4.902965 3.278172 3.450009 5.075595 12.147183 21 C 5.695826 4.539952 3.755407 2.378014 9.923830 22 C 6.697453 5.793634 4.848299 1.339048 8.896438 23 C 8.473812 7.955700 6.835426 2.308517 7.765028 24 C 8.851343 7.979090 7.007621 1.343192 6.857521 25 C 10.271467 9.277565 8.367206 2.435494 5.387996 26 C 11.275546 10.433646 9.437814 3.712195 4.831075 27 C 12.594059 11.652902 10.707042 4.854157 3.507358 28 C 12.993600 11.840923 11.019583 5.056443 2.592702 29 C 12.139586 10.841307 10.123748 4.214658 3.511143 30 C 10.768606 9.523758 8.774401 2.830622 4.833486 31 C 14.397525 13.189598 12.401443 6.454537 1.162655 32 H 2.150984 2.098114 3.120875 8.862780 16.332810 33 H 2.149870 3.233428 2.132923 6.614150 14.078346 34 H 3.871811 4.033039 3.522539 5.827651 13.201488 35 H 6.141552 5.258243 5.827236 7.895498 14.512671 36 H 6.190493 4.679791 4.163270 2.552634 9.714527 37 H 9.215669 8.868335 7.692970 3.344640 7.698095 38 H 11.124205 10.484374 9.394920 4.066479 5.632931 39 H 13.399248 12.554652 11.557936 5.818685 3.484983 40 H 12.635493 11.194405 10.587452 4.857044 3.491284 41 H 10.163902 8.784551 8.144822 2.468681 5.655343 42 H 4.210861 2.493467 2.049553 4.761830 11.962496 43 H 4.010432 3.242325 2.081666 4.623655 11.901552 11 12 13 14 15 11 C 0.000000 12 C 2.086735 0.000000 13 C 3.456014 2.514635 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928800 3.574925 2.535925 1.566869 0.000000 16 C 3.971898 3.647865 3.529472 2.561371 1.397330 17 C 4.333611 4.580581 4.662482 3.837559 2.403597 18 C 4.709929 5.363954 5.054307 4.368781 2.803022 19 C 4.616259 5.258477 4.379820 3.839031 2.395227 20 C 4.226656 4.448561 3.132574 2.583299 1.395517 21 C 5.583623 4.610874 2.509009 1.473402 2.442224 22 C 6.768821 5.512884 3.576744 2.564205 3.640618 23 C 8.805866 7.214439 5.637567 4.737175 5.882204 24 C 8.974111 7.621579 5.685966 4.788320 5.792148 25 C 10.329069 9.047312 7.004521 6.153257 7.062786 26 C 11.440539 10.014457 8.094227 7.285649 8.286850 27 C 12.702595 11.339932 9.336098 8.545179 9.479630 28 C 12.960242 11.781896 9.621984 8.829090 9.616354 29 C 11.996511 10.978738 8.730698 7.927009 8.590284 30 C 10.655547 9.606139 7.391896 6.553915 7.258383 31 C 14.331052 13.191147 10.995633 10.223242 10.968937 32 H 1.081188 3.130105 4.442702 5.183731 4.665564 33 H 3.147059 1.079691 2.844807 3.319395 3.996023 34 H 4.166274 3.411124 3.750909 2.778812 2.175638 35 H 5.468503 6.306131 6.126625 5.453605 3.886990 36 H 5.844902 5.215926 2.928520 2.194514 2.681606 37 H 9.652979 7.950901 6.553106 5.687348 6.846528 38 H 11.414576 9.841457 8.106840 7.327177 8.434385 39 H 13.574647 12.126409 10.202613 9.434207 10.421954 40 H 12.385897 11.523776 9.205949 8.424968 8.952872 41 H 9.945239 9.060970 6.783604 5.941745 6.502471 42 H 3.745390 3.338213 1.087990 2.179769 2.842537 43 H 4.130246 2.792207 1.093023 2.155103 3.473871 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400633 0.000000 19 C 2.764248 2.373811 1.375025 0.000000 20 C 2.405762 2.751108 2.398028 1.364907 0.000000 21 C 3.575102 4.727587 5.030479 4.287907 3.005551 22 C 4.542242 5.740750 6.164535 5.525729 4.314267 23 C 6.508178 7.735125 8.336575 7.849856 6.698174 24 C 6.612399 7.739059 8.113005 7.461599 6.338293 25 C 7.918328 8.962666 9.218303 8.504515 7.448817 26 C 9.069889 10.158948 10.503890 9.843109 8.769229 27 C 10.292952 11.322698 11.578619 10.874760 9.852267 28 C 10.503481 11.427463 11.517353 10.734653 9.796937 29 C 9.534185 10.385439 10.363994 9.526731 8.639805 30 C 8.203442 9.108250 9.154825 8.337883 7.388536 31 C 11.863238 12.741660 12.770900 11.968502 11.079583 32 H 4.607877 4.668282 4.866598 4.866142 4.748263 33 H 4.000163 5.088747 6.029382 5.972542 5.070886 34 H 1.083448 2.131501 3.400896 3.845899 3.402258 35 H 3.402931 2.150678 1.089306 2.173753 3.397888 36 H 3.972331 4.909147 4.903746 3.932202 2.700011 37 H 7.368262 8.600776 9.280412 8.862724 7.727971 38 H 9.133404 10.293716 10.771646 10.186986 9.068059 39 H 11.193699 12.252567 12.566201 11.894908 10.856159 40 H 9.931843 10.680294 10.520745 9.631847 8.840143 41 H 7.503087 8.330998 8.267145 7.393812 6.493374 42 H 4.045849 4.999244 5.092533 4.170710 2.931930 43 H 4.381517 5.609455 6.100684 5.448234 4.168414 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533152 2.225800 1.397200 0.000000 25 C 4.805083 3.603076 2.547094 1.469775 0.000000 26 C 6.020199 4.728623 3.021571 2.507214 1.401855 27 C 7.217844 5.985768 4.404547 3.776927 2.422605 28 C 7.412382 6.328905 5.211745 4.264848 2.795298 29 C 6.470161 5.545271 4.959892 3.756503 2.422477 30 C 5.105197 4.160526 3.782942 2.477246 1.402454 31 C 8.791593 7.742892 6.616389 5.694873 4.225344 32 H 6.491872 7.728918 9.826777 9.943946 11.275264 33 H 4.646023 5.302528 6.694290 7.278479 8.728960 34 H 3.892792 4.636030 6.309650 6.641141 8.012291 35 H 6.066582 7.164738 9.292484 9.037001 10.084753 36 H 1.084488 2.091694 4.468816 3.871741 4.921395 37 H 4.853928 3.498148 1.081907 2.231621 2.932361 38 H 6.198430 4.840946 2.722073 2.743024 2.165877 39 H 8.154127 6.877601 5.065596 4.656049 3.408263 40 H 6.955077 6.189621 5.905321 4.627027 3.408371 41 H 4.474759 3.767866 4.051173 2.664758 2.148401 42 H 2.696040 3.877719 6.077373 5.886249 7.077724 43 H 2.827427 3.535542 5.251615 5.441951 6.763464 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430058 1.402160 0.000000 30 C 2.418781 2.792942 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430048 2.452953 3.718668 32 H 12.422413 13.664680 13.867069 12.855308 11.531071 33 H 9.583773 10.940088 11.499409 10.805049 9.430697 34 H 9.052939 10.331246 10.679692 9.821397 8.469751 35 H 11.375338 12.406193 12.285662 11.106891 9.949702 36 H 6.241161 7.312074 7.304082 6.218317 4.922253 37 H 2.891296 4.220266 5.258059 5.289228 4.299023 38 H 1.085378 2.133033 3.388589 3.877836 3.408708 39 H 2.151196 1.085054 2.157393 3.411322 3.877953 40 H 3.877759 3.411273 2.157611 1.085167 2.150809 41 H 3.397132 3.877590 3.399315 2.149747 1.084747 42 H 8.242117 9.398443 9.543311 8.561942 7.279347 43 H 7.726538 8.990373 9.393410 8.624251 7.300075 31 32 33 34 35 31 C 0.000000 32 H 15.221633 0.000000 33 H 12.921126 4.162406 0.000000 34 H 12.066824 4.887669 3.509677 0.000000 35 H 13.497575 5.450197 6.993458 4.274080 0.000000 36 H 8.620252 6.651814 5.424935 4.526841 5.885045 37 H 6.589750 10.691280 7.325633 7.062677 10.222437 38 H 4.581577 12.432300 9.305439 8.990908 11.676798 39 H 2.669556 14.558530 11.661360 11.166444 13.400572 40 H 2.672982 13.189463 11.437231 10.318787 11.199941 41 H 4.599640 10.771178 8.995066 7.882009 9.040334 42 H 10.867497 4.587745 3.835099 4.497678 6.126810 43 H 10.771720 5.159824 2.782085 4.403915 7.179771 36 37 38 39 40 36 H 0.000000 37 H 5.548371 0.000000 38 H 6.589167 2.239312 0.000000 39 H 8.311642 4.673381 2.460147 0.000000 40 H 6.548588 6.312219 4.962925 4.304218 0.000000 41 H 4.120055 4.776162 4.300849 4.962621 2.486594 42 H 2.698280 7.054322 8.378063 10.311868 8.930788 43 H 3.401143 6.080747 7.637045 9.788736 9.188710 41 42 43 41 H 0.000000 42 H 6.580099 0.000000 43 H 6.825911 1.785275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406301 0.0578808 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746909074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297574405 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000207 0.000123 -0.000071 Rot= 1.000000 -0.000002 0.000001 0.000008 Ang= -0.00 deg. B after Tr= -0.000295 0.000175 -0.000098 Rot= 1.000000 -0.000003 0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2589 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 -0.000000758 -0.000000067 2 9 -0.000000264 -0.000000178 0.000000713 3 9 -0.000000024 0.000000564 0.000000834 4 8 -0.000001057 -0.000000896 0.000000064 5 1 0.000001475 0.000000142 -0.000000056 6 7 -0.000000072 0.000000336 0.000000234 7 7 -0.000000371 0.000000281 -0.000000765 8 7 -0.000000325 0.000000652 0.000000529 9 7 0.000000178 -0.000000211 0.000000135 10 7 0.000000537 -0.000000449 0.000000676 11 6 -0.000000862 0.000001404 -0.000000779 12 6 -0.000000280 0.000000409 -0.000000835 13 6 -0.000000241 0.000000295 -0.000000513 14 6 -0.000000080 0.000001201 -0.000000106 15 6 0.000000005 0.000000555 0.000000672 16 6 -0.000000352 0.000000017 -0.000000137 17 6 -0.000001230 -0.000001572 -0.000000614 18 6 -0.000001175 0.000000436 0.000000185 19 6 -0.000000255 -0.000000256 0.000000773 20 6 -0.000002167 -0.000000781 -0.000001265 21 6 0.000000048 0.000000455 -0.000000512 22 6 0.000000057 0.000000450 -0.000000430 23 6 0.000000713 -0.000000100 0.000000224 24 6 0.000000507 0.000000379 0.000000183 25 6 0.000000442 -0.000000518 0.000000153 26 6 0.000000897 -0.000000382 -0.000000104 27 6 0.000000810 -0.000000482 0.000000419 28 6 0.000000414 -0.000000130 0.000000724 29 6 0.000000312 -0.000000327 -0.000000055 30 6 0.000000278 -0.000000144 0.000000281 31 6 0.000000856 -0.000000882 -0.000000604 32 1 -0.000000816 0.000000731 -0.000000237 33 1 0.000000206 0.000000753 -0.000000230 34 1 -0.000000093 -0.000000091 0.000000199 35 1 -0.000001090 -0.000000539 0.000000236 36 1 -0.000000408 0.000000029 0.000000069 37 1 0.000001013 -0.000000201 0.000000048 38 1 0.000001025 -0.000000113 0.000000088 39 1 0.000001138 -0.000000303 0.000000025 40 1 0.000000095 -0.000000600 0.000000202 41 1 0.000000006 -0.000000380 0.000000190 42 1 -0.000000492 0.000000343 -0.000000353 43 1 -0.000000089 0.000000859 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002167 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001279 RMS 0.000000217 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 25 DE= -3.73D-11 DEPred=-1.34D-10 R= 2.78D-01 Trust test= 2.78D-01 RLast= 6.98D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00065 0.00258 0.00561 0.00623 0.00974 Eigenvalues --- 0.01242 0.01357 0.01516 0.01583 0.01794 Eigenvalues --- 0.01824 0.01827 0.01972 0.02022 0.02056 Eigenvalues --- 0.02062 0.02124 0.02129 0.02150 0.02165 Eigenvalues --- 0.02168 0.02195 0.02195 0.02201 0.02215 Eigenvalues --- 0.02240 0.02318 0.02424 0.02459 0.02487 Eigenvalues --- 0.02541 0.03667 0.04624 0.05323 0.05472 Eigenvalues --- 0.05702 0.06110 0.06450 0.07143 0.07344 Eigenvalues --- 0.08203 0.08281 0.09291 0.12640 0.14102 Eigenvalues --- 0.15478 0.15766 0.15848 0.15929 0.15979 Eigenvalues --- 0.16003 0.16007 0.16012 0.16057 0.16147 Eigenvalues --- 0.16320 0.16431 0.19394 0.21876 0.22046 Eigenvalues --- 0.22922 0.23168 0.23283 0.23631 0.23803 Eigenvalues --- 0.23978 0.24508 0.24847 0.24929 0.24942 Eigenvalues --- 0.24989 0.25049 0.25896 0.26276 0.26486 Eigenvalues --- 0.27273 0.29776 0.32611 0.34155 0.34410 Eigenvalues --- 0.34739 0.34895 0.35098 0.35223 0.35299 Eigenvalues --- 0.35309 0.35389 0.35459 0.35495 0.35819 Eigenvalues --- 0.35964 0.36280 0.36478 0.36579 0.39877 Eigenvalues --- 0.40982 0.41095 0.41570 0.42126 0.42337 Eigenvalues --- 0.43507 0.43825 0.44855 0.45349 0.45493 Eigenvalues --- 0.46082 0.46516 0.46838 0.47276 0.48593 Eigenvalues --- 0.49043 0.51092 0.51637 0.52288 0.53478 Eigenvalues --- 0.54223 0.54530 0.55130 0.56102 0.59138 Eigenvalues --- 0.60635 0.67760 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.50115670D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64378 0.35622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 -0.00000 0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R4 2.57894 0.00000 0.00000 0.00000 0.00000 2.57894 R5 1.82663 -0.00000 -0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56921 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54729 0.00000 -0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 -0.00000 0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 -0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 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1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 0.00000 2.10539 A7 2.25166 0.00000 -0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 -0.00000 0.00000 0.00000 2.15006 A11 2.12039 0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 0.00000 2.21845 A14 2.13911 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 0.00000 -0.00000 1.87942 A17 1.91885 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 0.00000 1.88803 A20 1.91777 -0.00000 -0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 -0.00000 0.00000 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0.00000 0.00000 -2.46262 D23 -1.23929 0.00000 -0.00000 0.00000 -0.00000 -1.23930 D24 2.93555 0.00000 -0.00000 0.00000 -0.00000 2.93555 D25 0.84650 0.00000 -0.00000 0.00000 -0.00000 0.84650 D26 0.01222 -0.00000 -0.00000 -0.00000 -0.00000 0.01222 D27 -3.07790 -0.00000 -0.00001 0.00000 -0.00000 -3.07790 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 0.00000 -0.00001 0.00000 -0.00000 -3.13879 D30 1.20746 0.00000 -0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 -0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94350 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 -0.00000 -0.00000 -0.00000 -2.99562 D34 1.19988 -0.00000 -0.00000 -0.00000 -0.00001 1.19988 D35 -0.86340 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89675 -0.00000 -0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 -0.00000 -0.00001 -0.00001 -2.98444 D38 1.23546 -0.00000 0.00000 -0.00001 -0.00001 1.23546 D39 -0.08945 -0.00000 0.00000 -0.00001 -0.00000 -0.08946 D40 -3.11711 -0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00001 -0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 -0.00000 0.00000 -0.00001 -0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 -0.00000 0.00000 1.01715 D45 0.12704 -0.00000 -0.00001 0.00000 -0.00001 0.12703 D46 -3.00765 -0.00000 -0.00001 0.00000 -0.00000 -3.00766 D47 -1.92897 -0.00000 -0.00001 0.00000 -0.00001 -1.92898 D48 1.21953 0.00000 -0.00001 0.00000 -0.00000 1.21952 D49 2.26857 0.00000 -0.00001 0.00000 -0.00001 2.26856 D50 -0.86612 0.00000 -0.00001 0.00001 -0.00000 -0.86612 D51 -3.05762 0.00000 -0.00000 0.00000 0.00000 -3.05762 D52 0.00479 0.00000 -0.00000 0.00000 0.00000 0.00479 D53 -0.02730 0.00000 -0.00000 0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 -0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 -0.00000 0.00000 -0.00000 -0.00000 0.02792 D56 3.10925 -0.00000 0.00000 -0.00000 -0.00000 3.10925 D57 -3.00029 -0.00000 0.00000 -0.00000 -0.00000 -3.00029 D58 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08104 D59 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D60 -0.06171 0.00000 -0.00000 0.00000 0.00000 -0.06171 D61 0.07475 0.00000 -0.00000 0.00000 0.00000 0.07475 D62 -3.12689 0.00000 -0.00000 0.00000 0.00000 -3.12689 D63 -3.10667 -0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 0.00000 -0.00000 -0.00000 0.09891 D65 0.09569 -0.00000 0.00000 -0.00000 0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00000 -0.00000 -2.98192 D67 -0.04125 -0.00000 -0.00000 0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 -0.00000 0.00000 -0.00000 3.03329 D69 3.03326 0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04653 0.00000 -0.00000 0.00000 0.00000 -0.04653 D71 0.07555 0.00000 -0.00000 0.00000 0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00000 0.00000 -3.12457 D73 -3.07282 0.00000 -0.00000 0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 -0.00000 0.00000 -0.00000 0.00952 D76 3.13318 0.00000 0.00001 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-0.00000 0.00001 -0.01196 D95 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13380 -0.00000 0.00001 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 -0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D106 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.985834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189121 5.321930 7.766812 2 9 0 -0.087937 7.408644 1.301285 3 9 0 3.020219 10.138241 4.855000 4 8 0 2.704742 5.902206 5.079787 5 1 0 1.752295 5.741557 5.042746 6 7 0 4.798125 6.207620 1.522615 7 7 0 4.794987 8.213661 2.572097 8 7 0 4.682142 7.206798 3.466496 9 7 0 1.889312 7.703743 8.785133 10 7 0 -0.107494 9.176168 15.968987 11 6 0 4.864969 7.562126 1.426297 12 6 0 4.673281 6.022849 2.822129 13 6 0 4.423033 7.484389 4.853057 14 6 0 2.922411 7.294599 5.179660 15 6 0 2.067508 8.088961 4.134096 16 6 0 1.310868 7.388521 3.191010 17 6 0 0.635101 8.094741 2.203950 18 6 0 0.636061 9.495113 2.176897 19 6 0 1.424507 10.148742 3.094403 20 6 0 2.149272 9.478701 4.037128 21 6 0 2.568822 7.821737 6.509327 22 6 0 2.207625 7.097617 7.634333 23 6 0 1.755046 5.482067 9.397813 24 6 0 1.646194 6.824173 9.770736 25 6 0 1.277056 7.307333 11.108844 26 6 0 1.214538 6.443261 12.210964 27 6 0 0.858123 6.919925 13.463292 28 6 0 0.560220 8.279593 13.629668 29 6 0 0.625499 9.153723 12.535279 30 6 0 0.982387 8.666778 11.287613 31 6 0 0.192109 8.774842 14.919729 32 1 0 4.975696 8.083852 0.485814 33 1 0 4.574570 5.080376 3.339558 34 1 0 1.290680 6.305722 3.159419 35 1 0 -0.025027 10.009493 1.480504 36 1 0 2.581960 8.898448 6.638309 37 1 0 1.580248 4.606227 10.008446 38 1 0 1.457878 5.391133 12.102076 39 1 0 0.812894 6.249766 14.315456 40 1 0 0.394916 10.205400 12.670905 41 1 0 1.036594 9.332362 10.432782 42 1 0 4.726213 8.511165 5.046796 43 1 0 4.998235 6.801698 5.483751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165362 0.000000 3 F 5.689132 5.453460 0.000000 4 O 2.796907 4.934115 4.253710 0.000000 5 H 2.790598 4.490453 4.579707 0.966610 0.000000 6 N 6.825052 5.036373 5.451194 4.138720 4.678206 7 N 6.491356 5.109400 3.473537 4.000057 4.633938 8 N 5.316069 5.242379 3.644624 2.866143 3.635312 9 N 2.607661 7.746262 4.759378 4.200006 4.227813 10 N 9.349079 14.773828 11.585719 11.713333 11.603366 11 C 7.237455 4.956860 4.668563 4.557400 5.107045 12 C 5.577833 5.186771 4.878692 2.997785 3.680002 13 C 4.261051 5.741923 3.001803 2.346750 3.194728 14 C 3.335040 4.910906 2.863786 1.412838 1.949322 15 C 4.568137 3.624030 2.372111 2.466231 2.536791 16 C 5.097067 2.351196 3.640289 2.778398 2.517196 17 C 6.406941 1.344738 4.110078 4.166660 3.852838 18 C 7.146649 2.375758 3.642809 5.061145 4.852654 19 C 6.761225 3.607062 2.376155 4.859405 4.829780 20 C 5.584879 4.095739 1.364719 3.766564 3.890386 21 C 2.823911 5.861119 2.882143 2.397218 2.672962 22 C 1.780719 6.743430 4.198857 2.863886 2.960161 23 C 1.695355 8.524204 6.627048 4.441147 4.362791 24 C 2.562659 8.664896 6.085676 4.896484 4.851516 25 C 3.992853 9.902610 7.082600 6.353125 6.282918 26 C 4.685904 11.029484 8.427548 7.305282 7.222529 27 C 6.064243 12.208534 9.441129 8.644589 8.549485 28 C 6.765662 12.376094 9.300590 9.129700 9.033156 29 C 6.313940 11.391090 8.104977 8.395236 8.309670 30 C 5.004024 10.122018 6.906263 7.010454 6.938879 31 C 8.189926 13.689666 10.543047 10.554138 10.449392 32 H 8.270800 5.173131 5.209049 5.569685 6.053287 33 H 5.034808 5.595924 5.504051 2.683292 3.362030 34 H 4.796155 2.563140 4.533708 2.418720 2.019478 35 H 8.148212 2.607776 4.547232 6.105430 5.836414 36 H 3.770851 6.150747 2.215705 3.379575 3.633198 37 H 2.430613 9.297905 7.696408 5.218786 5.096739 38 H 4.397047 11.095809 8.803185 7.150414 7.074152 39 H 6.755711 13.096684 10.463878 9.433847 9.334019 40 H 7.149656 11.718501 8.245308 9.026509 8.941878 41 H 4.951695 9.399441 5.974601 6.572917 6.516026 42 H 4.899647 6.198424 2.365286 3.300621 4.063857 43 H 3.910652 6.612908 3.929426 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188717 1.351464 0.000000 9 N 7.965158 6.877847 6.027831 0.000000 10 N 15.542684 14.298161 13.532601 7.600199 0.000000 11 C 1.359570 1.319944 2.078965 7.938958 15.453813 12 C 1.318508 2.208390 1.347971 6.792150 14.340122 13 C 3.586458 2.423420 1.437618 4.682849 12.122363 14 C 4.251329 3.339251 2.457496 3.772814 11.363547 15 C 4.220846 3.145557 2.839050 4.670363 12.082107 16 C 4.042156 3.633592 3.387388 5.632777 12.980144 17 C 4.621278 4.177837 4.331397 6.711027 13.827406 18 C 5.344013 4.369779 4.823921 6.960490 13.815800 19 C 5.420725 3.921413 4.405187 6.211157 13.001840 20 C 4.902976 3.278178 3.450013 5.075589 12.147172 21 C 5.695828 4.539955 3.755408 2.378014 9.923826 22 C 6.697454 5.793637 4.848301 1.339048 8.896437 23 C 8.473812 7.955705 6.835430 2.308516 7.765035 24 C 8.851345 7.979097 7.007626 1.343192 6.857522 25 C 10.271469 9.277571 8.367209 2.435494 5.387997 26 C 11.275568 10.433681 9.437849 3.712204 4.831074 27 C 12.594077 11.652930 10.707070 4.854163 3.507357 28 C 12.993600 11.840924 11.019582 5.056443 2.592701 29 C 12.139568 10.841280 10.123719 4.214649 3.511144 30 C 10.768588 9.523731 8.774371 2.830611 4.833486 31 C 14.397523 13.189595 12.401439 6.454535 1.162655 32 H 2.150984 2.098114 3.120875 8.862784 16.332808 33 H 2.149870 3.233428 2.132923 6.614148 14.078342 34 H 3.871812 4.033032 3.522535 5.827647 13.201491 35 H 6.141564 5.258244 5.827237 7.895491 14.512662 36 H 6.190497 4.679797 4.163272 2.552633 9.714517 37 H 9.215667 8.868337 7.692972 3.344640 7.698109 38 H 11.124248 10.484439 9.394986 4.066499 5.632928 39 H 13.399277 12.554697 11.557981 5.818694 3.484983 40 H 12.635461 11.194355 10.587401 4.857030 3.491285 41 H 10.163867 8.784496 8.144763 2.468658 5.655343 42 H 4.210861 2.493466 2.049552 4.761838 11.962491 43 H 4.010433 3.242325 2.081667 4.623658 11.901544 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234718 3.200132 1.547435 0.000000 15 C 3.928806 3.574930 2.535924 1.566867 0.000000 16 C 3.971899 3.647869 3.529471 2.561371 1.397330 17 C 4.333613 4.580587 4.662480 3.837559 2.403598 18 C 4.709937 5.363962 5.054305 4.368780 2.803022 19 C 4.616269 5.258485 4.379818 3.839029 2.395227 20 C 4.226667 4.448568 3.132573 2.583297 1.395516 21 C 5.583626 4.610875 2.509010 1.473402 2.442221 22 C 6.768823 5.512885 3.576748 2.564205 3.640612 23 C 8.805869 7.214440 5.637575 4.737175 5.882197 24 C 8.974116 7.621582 5.685973 4.788321 5.792142 25 C 10.329073 9.047314 7.004526 6.153258 7.062781 26 C 11.440566 10.014483 8.094269 7.285661 8.286839 27 C 12.702618 11.339953 9.336132 8.545188 9.479618 28 C 12.960243 11.781895 9.621984 8.829089 9.616348 29 C 11.996490 10.978716 8.730663 7.926998 8.590285 30 C 10.655527 9.606116 7.391860 6.553904 7.258386 31 C 14.331051 13.191144 10.995630 10.223239 10.968931 32 H 1.081188 3.130105 4.442702 5.183733 4.665570 33 H 3.147059 1.079690 2.844807 3.319396 3.996027 34 H 4.166270 3.411125 3.750907 2.778812 2.175637 35 H 5.468510 6.306139 6.126622 5.453604 3.886990 36 H 5.844908 5.215929 2.928521 2.194514 2.681606 37 H 9.652979 7.950900 6.553112 5.687347 6.846520 38 H 11.414628 9.841509 8.106920 7.327202 8.434372 39 H 13.574683 12.126444 10.202666 9.434220 10.421938 40 H 12.385859 11.523738 9.205888 8.424948 8.952877 41 H 9.945198 9.060927 6.783531 5.941723 6.502482 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130247 2.792209 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405762 2.751108 2.398027 1.364907 0.000000 21 C 3.575101 4.727586 5.030477 4.287903 3.005548 22 C 4.542238 5.740744 6.164528 5.525722 4.314262 23 C 6.508169 7.735115 8.336563 7.849847 6.698167 24 C 6.612393 7.739050 8.112995 7.461591 6.338286 25 C 7.918323 8.962659 9.218293 8.504506 7.448810 26 C 9.069861 10.158911 10.503854 9.843088 8.769220 27 C 10.292927 11.322664 11.578584 10.874738 9.852257 28 C 10.503479 11.427458 11.517344 10.734642 9.796927 29 C 9.534204 10.385466 10.364012 9.526732 8.639796 30 C 8.203464 9.108280 9.154847 8.337888 7.388530 31 C 11.863236 12.741656 12.770891 11.968490 11.079572 32 H 4.607877 4.668284 4.866606 4.866154 4.748274 33 H 4.000169 5.088754 6.029390 5.972549 5.070892 34 H 1.083448 2.131501 3.400896 3.845899 3.402257 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972332 4.909148 4.903746 3.932201 2.700010 37 H 7.368253 8.600766 9.280401 8.862715 7.727964 38 H 9.133361 10.293656 10.771593 10.186959 9.068056 39 H 11.193661 12.252514 12.566151 11.894878 10.856148 40 H 9.931878 10.680343 10.520783 9.631857 8.840134 41 H 7.503133 8.331060 8.267197 7.393833 6.493370 42 H 4.045844 4.999238 5.092526 4.170703 2.931925 43 H 4.381518 5.609455 6.100683 5.448231 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470147 5.545265 4.959903 3.756504 2.422478 30 C 5.105182 4.160519 3.782953 2.477246 1.402454 31 C 8.791589 7.742892 6.616396 5.694875 4.225345 32 H 6.491876 7.728920 9.826779 9.943951 11.275269 33 H 4.646022 5.302527 6.694290 7.278480 8.728960 34 H 3.892792 4.636026 6.309643 6.641136 8.012288 35 H 6.066579 7.164731 9.292471 9.036990 10.084742 36 H 1.084488 2.091694 4.468815 3.871741 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932367 38 H 6.198458 4.840964 2.722062 2.743030 2.165879 39 H 8.154142 6.877610 5.065593 4.656051 3.408263 40 H 6.955053 6.189611 5.905333 4.627026 3.408371 41 H 4.474730 3.767852 4.051186 2.664756 2.148400 42 H 2.696042 3.877726 6.077386 5.886261 7.077734 43 H 2.827425 3.535545 5.251627 5.441960 6.763469 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422439 13.664702 13.867070 12.855289 11.531052 33 H 9.583795 10.940106 11.499407 10.805027 9.430675 34 H 9.052910 10.331222 10.679693 9.821422 8.469779 35 H 11.375294 12.406151 12.285652 11.106916 9.949731 36 H 6.241176 7.312084 7.304076 6.218293 4.922229 37 H 2.891285 4.220264 5.258072 5.289249 4.299044 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399314 2.149746 1.084747 42 H 8.242172 9.398488 9.543313 8.561899 7.279302 43 H 7.726593 8.990417 9.393408 8.624204 7.300025 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921123 4.162406 0.000000 34 H 12.066826 4.887664 3.509681 0.000000 35 H 13.497566 5.450205 6.993466 4.274080 0.000000 36 H 8.620243 6.651821 5.424935 4.526842 5.885045 37 H 6.589763 10.691279 7.325629 7.062669 10.222425 38 H 4.581574 12.432350 9.305486 8.990859 11.676731 39 H 2.669555 14.558564 11.661390 11.166403 13.400509 40 H 2.672982 13.189426 11.437195 10.318830 11.199992 41 H 4.599639 10.771140 8.995025 7.882062 9.040399 42 H 10.867494 4.587744 3.835098 4.497673 6.126802 43 H 10.771714 5.159825 2.782087 4.403916 7.179770 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589201 2.239272 0.000000 39 H 8.311661 4.673370 2.460143 0.000000 40 H 6.548550 6.312245 4.962924 4.304217 0.000000 41 H 4.120008 4.776188 4.300850 4.962620 2.486593 42 H 2.698281 7.054332 8.378162 10.311937 8.930711 43 H 3.401139 6.080756 7.637150 9.788806 9.188630 41 42 43 41 H 0.000000 42 H 6.580007 0.000000 43 H 6.825816 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406296 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746586560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297252470 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000102 -0.000059 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3188 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1920 45. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000000267 0.000000069 2 9 -0.000000462 -0.000000341 0.000000397 3 9 -0.000000442 0.000000489 0.000000291 4 8 -0.000000067 0.000000028 -0.000000039 5 1 0.000000476 -0.000000035 -0.000000003 6 7 -0.000000305 0.000000482 -0.000000125 7 7 -0.000000539 0.000000580 -0.000000536 8 7 -0.000000168 0.000000647 0.000000056 9 7 0.000000156 -0.000000111 0.000000221 10 7 0.000000619 -0.000000563 0.000000365 11 6 -0.000000660 0.000000956 -0.000000328 12 6 -0.000000170 0.000000526 -0.000000570 13 6 -0.000000311 0.000000398 -0.000000423 14 6 -0.000000183 0.000000463 -0.000000033 15 6 -0.000000302 0.000000117 0.000000103 16 6 -0.000000312 -0.000000074 0.000000024 17 6 -0.000000858 -0.000000586 -0.000000046 18 6 -0.000001021 -0.000000185 0.000000211 19 6 -0.000000823 -0.000000115 0.000000184 20 6 -0.000001310 -0.000000398 -0.000000367 21 6 -0.000000007 0.000000092 -0.000000310 22 6 0.000000180 0.000000080 -0.000000030 23 6 0.000000736 -0.000000081 0.000000042 24 6 0.000000472 0.000000010 0.000000034 25 6 0.000000518 -0.000000360 0.000000122 26 6 0.000000904 -0.000000281 -0.000000091 27 6 0.000000863 -0.000000387 0.000000234 28 6 0.000000556 -0.000000384 0.000000330 29 6 0.000000247 -0.000000333 0.000000134 30 6 0.000000291 -0.000000407 0.000000072 31 6 0.000000652 -0.000000583 0.000000135 32 1 -0.000000819 0.000000710 -0.000000302 33 1 0.000000214 0.000000604 -0.000000233 34 1 -0.000000133 -0.000000142 0.000000137 35 1 -0.000001107 -0.000000493 0.000000263 36 1 -0.000000359 0.000000129 0.000000004 37 1 0.000001033 -0.000000135 -0.000000014 38 1 0.000001065 -0.000000153 0.000000080 39 1 0.000001128 -0.000000351 0.000000135 40 1 0.000000047 -0.000000469 0.000000237 41 1 -0.000000004 -0.000000303 0.000000127 42 1 -0.000000406 0.000000549 -0.000000299 43 1 0.000000025 0.000000677 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000068 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 26 DE= -9.32D-11 DEPred=-4.99D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.49D-04 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00062 0.00232 0.00554 0.00625 0.00976 Eigenvalues --- 0.01260 0.01357 0.01509 0.01582 0.01794 Eigenvalues --- 0.01817 0.01828 0.01968 0.02022 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02149 0.02165 Eigenvalues --- 0.02168 0.02194 0.02195 0.02201 0.02207 Eigenvalues --- 0.02241 0.02318 0.02424 0.02458 0.02487 Eigenvalues --- 0.02548 0.03670 0.04622 0.05339 0.05483 Eigenvalues --- 0.05711 0.06109 0.06450 0.07155 0.07385 Eigenvalues --- 0.08203 0.08285 0.09289 0.12664 0.14110 Eigenvalues --- 0.15552 0.15756 0.15870 0.15926 0.15976 Eigenvalues --- 0.16003 0.16005 0.16013 0.16063 0.16146 Eigenvalues --- 0.16309 0.16495 0.19404 0.21907 0.22047 Eigenvalues --- 0.22896 0.23140 0.23265 0.23634 0.23754 Eigenvalues --- 0.23982 0.24512 0.24827 0.24936 0.24941 Eigenvalues --- 0.24983 0.25058 0.25896 0.26335 0.26407 Eigenvalues --- 0.27312 0.29828 0.32686 0.34062 0.34410 Eigenvalues --- 0.34722 0.34895 0.35123 0.35239 0.35305 Eigenvalues --- 0.35312 0.35391 0.35429 0.35498 0.35826 Eigenvalues --- 0.35961 0.36190 0.36579 0.36681 0.40045 Eigenvalues --- 0.40900 0.41153 0.41579 0.42128 0.42341 Eigenvalues --- 0.43188 0.43816 0.44828 0.45294 0.45458 Eigenvalues --- 0.46096 0.46503 0.46656 0.47267 0.48609 Eigenvalues --- 0.49303 0.51127 0.51658 0.52290 0.53520 Eigenvalues --- 0.54226 0.54558 0.54849 0.56115 0.58802 Eigenvalues --- 0.60780 0.67750 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.57559372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78238 0.21762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57894 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 0.00000 2.66988 R7 2.56921 0.00000 -0.00000 0.00000 0.00000 2.56921 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 -0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R33 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 -0.00000 0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 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3.13319 D77 -3.11037 -0.00000 0.00000 0.00000 0.00000 -3.11037 D78 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96911 0.00000 0.00003 -0.00000 0.00003 -2.96909 D80 0.17055 0.00000 0.00003 -0.00000 0.00003 0.17057 D81 0.19125 0.00000 0.00003 -0.00000 0.00003 0.19128 D82 -2.95228 0.00000 0.00003 -0.00000 0.00003 -2.95225 D83 -3.13654 -0.00000 0.00000 -0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 -0.00000 0.00000 0.02006 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D87 3.13692 -0.00000 -0.00000 0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 -0.00000 0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 -0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D95 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.619540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321931 7.766811 2 9 0 -0.087926 7.408658 1.301271 3 9 0 3.020222 10.138242 4.855004 4 8 0 2.704729 5.902208 5.079786 5 1 0 1.752281 5.741563 5.042744 6 7 0 4.798119 6.207611 1.522619 7 7 0 4.794992 8.213651 2.572101 8 7 0 4.682138 7.206790 3.466500 9 7 0 1.889308 7.703744 8.785133 10 7 0 -0.107491 9.176162 15.968992 11 6 0 4.864971 7.562116 1.426301 12 6 0 4.673271 6.022840 2.822133 13 6 0 4.423028 7.484383 4.853060 14 6 0 2.922404 7.294600 5.179659 15 6 0 2.067508 8.088966 4.134093 16 6 0 1.310870 7.388529 3.191002 17 6 0 0.635110 8.094752 2.203940 18 6 0 0.636076 9.495124 2.176887 19 6 0 1.424520 10.148750 3.094397 20 6 0 2.149276 9.478706 4.037126 21 6 0 2.568815 7.821738 6.509326 22 6 0 2.207618 7.097619 7.634333 23 6 0 1.755043 5.482068 9.397813 24 6 0 1.646193 6.824175 9.770737 25 6 0 1.277057 7.307334 11.108846 26 6 0 1.214571 6.443266 12.210972 27 6 0 0.858157 6.919928 13.463300 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625470 9.153716 12.535277 30 6 0 0.982358 8.666772 11.287610 31 6 0 0.192112 8.774837 14.919733 32 1 0 4.975704 8.083842 0.485818 33 1 0 4.574554 5.080368 3.339562 34 1 0 1.290678 6.305730 3.159412 35 1 0 -0.025004 10.009507 1.480489 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580244 4.606229 10.008447 38 1 0 1.457938 5.391144 12.102087 39 1 0 0.812953 6.249773 14.315468 40 1 0 0.394862 10.205387 12.670900 41 1 0 1.036540 9.332353 10.432774 42 1 0 4.726212 8.511158 5.046799 43 1 0 4.998225 6.801690 5.483756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165372 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790602 4.490455 4.579706 0.966610 0.000000 6 N 6.825047 5.036363 5.451199 4.138719 4.678206 7 N 6.491353 5.109395 3.473543 4.000057 4.633939 8 N 5.316064 5.242374 3.644629 2.866143 3.635313 9 N 2.607662 7.746272 4.759377 4.200005 4.227814 10 N 9.349078 14.773844 11.585720 11.713332 11.603366 11 C 7.237452 4.956852 4.668568 4.557400 5.107046 12 C 5.577827 5.186764 4.878695 2.997784 3.680002 13 C 4.261046 5.741920 3.001805 2.346750 3.194728 14 C 3.335040 4.910905 2.863786 1.412839 1.949322 15 C 4.568141 3.624030 2.372111 2.466231 2.536792 16 C 5.097075 2.351196 3.640289 2.778398 2.517198 17 C 6.406949 1.344738 4.110079 4.166660 3.852840 18 C 7.146658 2.375758 3.642810 5.061145 4.852656 19 C 6.761231 3.607062 2.376155 4.859405 4.829780 20 C 5.584883 4.095739 1.364719 3.766563 3.890386 21 C 2.823912 5.861122 2.882142 2.397218 2.672961 22 C 1.780719 6.743437 4.198856 2.863885 2.960161 23 C 1.695355 8.524217 6.627047 4.441146 4.362795 24 C 2.562659 8.664909 6.085675 4.896483 4.851518 25 C 3.992852 9.902625 7.082599 6.353124 6.282919 26 C 4.685903 11.029508 8.427543 7.305280 7.222535 27 C 6.064242 12.208558 9.441125 8.644588 8.549490 28 C 6.765661 12.376109 9.300591 9.129699 9.033156 29 C 6.313939 11.391095 8.104982 8.395235 8.309666 30 C 5.004023 10.122022 6.906268 7.010453 6.938875 31 C 8.189925 13.689681 10.543048 10.554137 10.449392 32 H 8.270798 5.173122 5.209055 5.569685 6.053288 33 H 5.034800 5.595917 5.504053 2.683291 3.362028 34 H 4.796162 2.563140 4.533708 2.418720 2.019480 35 H 8.148223 2.607776 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215704 3.379575 3.633196 37 H 2.430613 9.297920 7.696407 5.218786 5.096743 38 H 4.397047 11.095841 8.803175 7.150411 7.074161 39 H 6.755710 13.096715 10.463872 9.433846 9.334026 40 H 7.149655 11.718500 8.245317 9.026508 8.941872 41 H 4.951694 9.399435 5.974611 6.572916 6.516017 42 H 4.899643 6.198420 2.365288 3.300621 4.063857 43 H 3.910643 6.612906 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965156 6.877847 6.027829 0.000000 10 N 15.542683 14.298163 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938958 15.453815 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586458 2.423420 1.437618 4.682847 12.122362 14 C 4.251329 3.339252 2.457497 3.772814 11.363548 15 C 4.220845 3.145558 2.839050 4.670367 12.082113 16 C 4.042150 3.633589 3.387385 5.632784 12.980154 17 C 4.621271 4.177834 4.331393 6.711036 13.827420 18 C 5.344007 4.369776 4.823919 6.960499 13.815816 19 C 5.420723 3.921413 4.405186 6.211164 13.001853 20 C 4.902976 3.278181 3.450015 5.075593 12.147179 21 C 5.695828 4.539957 3.755408 2.378014 9.923827 22 C 6.697452 5.793637 4.848299 1.339048 8.896438 23 C 8.473807 7.955702 6.835425 2.308517 7.765033 24 C 8.851341 7.979095 7.007622 1.343191 6.857522 25 C 10.271466 9.277569 8.367206 2.435494 5.387997 26 C 11.275559 10.433672 9.437837 3.712202 4.831074 27 C 12.594069 11.652923 10.707060 4.854162 3.507357 28 C 12.993598 11.840925 11.019580 5.056443 2.592701 29 C 12.139571 10.841288 10.123724 4.214651 3.511144 30 C 10.768591 9.523739 8.774376 2.830613 4.833486 31 C 14.397521 13.189597 12.401438 6.454536 1.162655 32 H 2.150984 2.098114 3.120875 8.862784 16.332810 33 H 2.149869 3.233428 2.132923 6.614144 14.078337 34 H 3.871804 4.033029 3.522530 5.827653 13.201499 35 H 6.141556 5.258239 5.827234 7.895502 14.512683 36 H 6.190499 4.679800 4.163274 2.552633 9.714519 37 H 9.215662 8.868334 7.692966 3.344640 7.698105 38 H 11.124233 10.484422 9.394966 4.066495 5.632928 39 H 13.399266 12.554686 11.557966 5.818692 3.484983 40 H 12.635468 11.194369 10.587412 4.857033 3.491285 41 H 10.163875 8.784511 8.144776 2.468663 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962491 43 H 4.010434 3.242325 2.081667 4.623652 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234718 3.200131 1.547436 0.000000 15 C 3.928805 3.574929 2.535923 1.566867 0.000000 16 C 3.971894 3.647864 3.529468 2.561370 1.397330 17 C 4.333607 4.580581 4.662478 3.837559 2.403598 18 C 4.709931 5.363957 5.054303 4.368780 2.803022 19 C 4.616267 5.258483 4.379817 3.839029 2.395227 20 C 4.226668 4.448569 3.132573 2.583297 1.395516 21 C 5.583627 4.610875 2.509010 1.473402 2.442223 22 C 6.768822 5.512882 3.576745 2.564204 3.640616 23 C 8.805866 7.214434 5.637570 4.737175 5.882202 24 C 8.974114 7.621577 5.685968 4.788320 5.792147 25 C 10.329072 9.047309 7.004522 6.153258 7.062786 26 C 11.440558 10.014472 8.094256 7.285658 8.286845 27 C 12.702611 11.339943 9.336121 8.545186 9.479625 28 C 12.960243 11.781892 9.621982 8.829089 9.616354 29 C 11.996496 10.978718 8.730669 7.927000 8.590289 30 C 10.655532 9.606119 7.391866 6.553907 7.258390 31 C 14.331051 13.191141 10.995628 10.223240 10.968937 32 H 1.081188 3.130105 4.442702 5.183733 4.665569 33 H 3.147059 1.079690 2.844807 3.319395 3.996026 34 H 4.166264 3.411118 3.750904 2.778811 2.175637 35 H 5.468503 6.306133 6.126620 5.453603 3.886991 36 H 5.844911 5.215930 2.928523 2.194515 2.681607 37 H 9.652975 7.950894 6.553106 5.687347 6.846526 38 H 11.414614 9.841491 8.106898 7.327197 8.434379 39 H 13.574673 12.126430 10.202650 9.434217 10.421946 40 H 12.385870 11.523745 9.205900 8.424953 8.952880 41 H 9.945209 9.060935 6.783546 5.941728 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130248 2.792210 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542243 5.740751 6.164535 5.525728 4.314264 23 C 6.508178 7.735126 8.336575 7.849855 6.698171 24 C 6.612401 7.739062 8.113006 7.461599 6.338290 25 C 7.918332 8.962671 9.218307 8.504516 7.448815 26 C 9.069875 10.158930 10.503873 9.843100 8.769226 27 C 10.292941 11.322683 11.578605 10.874751 9.852263 28 C 10.503489 11.427472 11.517359 10.734654 9.796933 29 C 9.534208 10.385472 10.364021 9.526741 8.639802 30 C 8.203467 9.108284 9.154854 8.337896 7.388535 31 C 11.863246 12.741670 12.770907 11.968502 11.079579 32 H 4.607872 4.668277 4.866600 4.866152 4.748276 33 H 4.000164 5.088749 6.029386 5.972547 5.070892 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909150 4.903748 3.932203 2.700011 37 H 7.368263 8.600779 9.280414 8.862724 7.727968 38 H 9.133378 10.293680 10.771616 10.186973 9.068059 39 H 11.193678 12.252538 12.566175 11.894893 10.856154 40 H 9.931879 10.680344 10.520787 9.631864 8.840141 41 H 7.503131 8.331057 8.267197 7.393837 6.493375 42 H 4.045841 4.999235 5.092523 4.170701 2.931925 43 H 4.381516 5.609454 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021567 2.507216 1.401855 27 C 7.217851 5.985773 4.404546 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756504 2.422478 30 C 5.105186 4.160521 3.782950 2.477246 1.402454 31 C 8.791590 7.742892 6.616395 5.694874 4.225344 32 H 6.491877 7.728920 9.826777 9.943949 11.275268 33 H 4.646021 5.302523 6.694283 7.278474 8.728954 34 H 3.892793 4.636031 6.309651 6.641144 8.012296 35 H 6.066583 7.164740 9.292486 9.037005 10.084759 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840961 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656051 3.408263 40 H 6.955059 6.189613 5.905330 4.627026 3.408371 41 H 4.474736 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877723 6.077380 5.886257 7.077731 43 H 2.827424 3.535540 5.251617 5.441951 6.763461 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422432 13.664696 13.867072 12.855296 11.531059 33 H 9.583783 10.940095 11.499402 10.805027 9.430675 34 H 9.052924 10.331235 10.679701 9.821424 8.469780 35 H 11.375319 12.406177 12.285672 11.106927 9.949740 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891286 4.220264 5.258069 5.289244 4.299039 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242158 9.398476 9.543311 8.561908 7.279311 43 H 7.726573 8.990399 9.393402 8.624208 7.300030 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921117 4.162406 0.000000 34 H 12.066834 4.887659 3.509674 0.000000 35 H 13.497586 5.450196 6.993461 4.274081 0.000000 36 H 8.620245 6.651824 5.424936 4.526843 5.885047 37 H 6.589760 10.691276 7.325621 7.062678 10.222441 38 H 4.581575 12.432336 9.305467 8.990877 11.676760 39 H 2.669555 14.558555 11.661375 11.166420 13.400540 40 H 2.672982 13.189438 11.437199 10.318828 11.199998 41 H 4.599639 10.771152 8.995031 7.882057 9.040400 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771708 5.159826 2.782088 4.403914 7.179768 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589194 2.239280 0.000000 39 H 8.311656 4.673372 2.460144 0.000000 40 H 6.548558 6.312238 4.962924 4.304217 0.000000 41 H 4.120018 4.776181 4.300849 4.962620 2.486593 42 H 2.698284 7.054327 8.378137 10.311919 8.930728 43 H 3.401140 6.080746 7.637118 9.788782 9.188642 41 42 43 41 H 0.000000 42 H 6.580028 0.000000 43 H 6.825832 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406301 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4745239992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4295905667 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000024 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3045 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2335 1509. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 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 0.000000583 -0.000000065 0.000000056 2 9 -0.000000513 -0.000000392 0.000000328 3 9 -0.000000610 0.000000350 0.000000134 4 8 0.000000113 0.000000102 -0.000000067 5 1 0.000000275 -0.000000073 0.000000013 6 7 -0.000000297 0.000000534 -0.000000289 7 7 -0.000000601 0.000000584 -0.000000414 8 7 -0.000000204 0.000000648 -0.000000115 9 7 0.000000202 -0.000000115 0.000000013 10 7 0.000000637 -0.000000584 0.000000306 11 6 -0.000000626 0.000000863 -0.000000252 12 6 -0.000000153 0.000000596 -0.000000389 13 6 -0.000000298 0.000000450 -0.000000384 14 6 -0.000000114 0.000000381 0.000000028 15 6 -0.000000323 -0.000000050 0.000000147 16 6 -0.000000390 -0.000000120 -0.000000009 17 6 -0.000000726 -0.000000407 0.000000055 18 6 -0.000000971 -0.000000277 0.000000243 19 6 -0.000000958 -0.000000091 0.000000088 20 6 -0.000000998 -0.000000134 -0.000000203 21 6 -0.000000105 -0.000000005 -0.000000156 22 6 0.000000206 0.000000090 -0.000000039 23 6 0.000000768 -0.000000064 -0.000000035 24 6 0.000000452 -0.000000117 0.000000140 25 6 0.000000529 -0.000000283 0.000000091 26 6 0.000000872 -0.000000252 -0.000000025 27 6 0.000000851 -0.000000338 0.000000198 28 6 0.000000590 -0.000000446 0.000000213 29 6 0.000000268 -0.000000360 0.000000171 30 6 0.000000274 -0.000000399 0.000000113 31 6 0.000000623 -0.000000540 0.000000219 32 1 -0.000000821 0.000000697 -0.000000317 33 1 0.000000197 0.000000565 -0.000000241 34 1 -0.000000136 -0.000000166 0.000000115 35 1 -0.000001141 -0.000000473 0.000000271 36 1 -0.000000336 0.000000115 -0.000000030 37 1 0.000001022 -0.000000170 0.000000027 38 1 0.000001064 -0.000000206 0.000000069 39 1 0.000001120 -0.000000367 0.000000136 40 1 0.000000051 -0.000000455 0.000000235 41 1 0.000000001 -0.000000281 0.000000131 42 1 -0.000000401 0.000000594 -0.000000286 43 1 0.000000024 0.000000663 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001141 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000034 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= 7.73D-12 DEPred=-4.62D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 -1 0 0 Eigenvalues --- 0.00056 0.00240 0.00549 0.00604 0.00971 Eigenvalues --- 0.01231 0.01356 0.01513 0.01585 0.01794 Eigenvalues --- 0.01808 0.01828 0.01969 0.02022 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02150 0.02166 Eigenvalues --- 0.02168 0.02186 0.02195 0.02201 0.02202 Eigenvalues --- 0.02234 0.02317 0.02422 0.02457 0.02487 Eigenvalues --- 0.02564 0.03687 0.04637 0.05361 0.05492 Eigenvalues --- 0.05722 0.06106 0.06451 0.07182 0.07470 Eigenvalues --- 0.08203 0.08313 0.09332 0.12708 0.14102 Eigenvalues --- 0.15589 0.15736 0.15907 0.15920 0.15979 Eigenvalues --- 0.16004 0.16004 0.16016 0.16067 0.16157 Eigenvalues --- 0.16309 0.16476 0.19411 0.21902 0.22061 Eigenvalues --- 0.22926 0.23229 0.23294 0.23637 0.23728 Eigenvalues --- 0.23982 0.24521 0.24809 0.24938 0.24950 Eigenvalues --- 0.24988 0.25062 0.25892 0.26319 0.26423 Eigenvalues --- 0.27296 0.29876 0.32774 0.34036 0.34421 Eigenvalues --- 0.34713 0.34895 0.35126 0.35240 0.35307 Eigenvalues --- 0.35313 0.35393 0.35405 0.35516 0.35834 Eigenvalues --- 0.35972 0.36179 0.36576 0.36858 0.40149 Eigenvalues --- 0.40876 0.41147 0.41597 0.42157 0.42344 Eigenvalues --- 0.42995 0.43814 0.44835 0.45373 0.45483 Eigenvalues --- 0.46096 0.46460 0.46631 0.47281 0.48604 Eigenvalues --- 0.49410 0.51141 0.51683 0.52315 0.53537 Eigenvalues --- 0.54241 0.54417 0.54884 0.56123 0.58351 Eigenvalues --- 0.60950 0.67783 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.63464254D-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= 5.55162390D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56921 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 -0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 -0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 -0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 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2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 -0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00000 0.00000 3.08175 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 0.00000 0.00000 3.11976 D5 -2.88501 0.00000 0.00000 0.00001 0.00001 -2.88500 D6 -0.82781 0.00000 0.00000 0.00001 0.00001 -0.82780 D7 1.26603 -0.00000 0.00000 0.00001 0.00001 1.26603 D8 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 -0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12809 0.00000 0.00000 0.00000 0.00000 3.12809 D12 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 -0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 -0.00000 0.00000 -0.00000 -0.00000 -3.12361 D18 3.00562 -0.00000 0.00000 -0.00000 -0.00000 3.00562 D19 -0.13510 -0.00000 0.00000 -0.00000 -0.00000 -0.13510 D20 1.73477 -0.00000 0.00000 -0.00000 -0.00000 1.73477 D21 -0.37357 -0.00000 0.00000 -0.00000 -0.00000 -0.37358 D22 -2.46262 -0.00000 0.00000 -0.00000 -0.00000 -2.46262 D23 -1.23929 0.00000 0.00000 0.00000 0.00000 -1.23929 D24 2.93555 0.00000 0.00000 -0.00000 -0.00000 2.93555 D25 0.84650 0.00000 0.00000 0.00000 0.00000 0.84650 D26 0.01222 -0.00000 0.00000 -0.00000 -0.00000 0.01222 D27 -3.07790 -0.00000 0.00000 -0.00000 -0.00000 -3.07791 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D30 1.20746 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88022 0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D33 -2.99563 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19988 0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 -0.00000 0.00000 0.00000 0.00000 -0.86341 D36 -0.89676 -0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 0.00000 0.00000 1.23546 D39 -0.08946 0.00000 0.00000 0.00000 0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 0.00000 0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12703 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0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09891 -0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 -0.00001 -0.00001 -3.11037 D78 0.01330 -0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96909 -0.00000 0.00000 -0.00005 -0.00005 -2.96914 D80 0.17057 -0.00000 0.00000 -0.00005 -0.00005 0.17052 D81 0.19128 -0.00000 0.00000 -0.00005 -0.00005 0.19122 D82 -2.95225 -0.00000 0.00000 -0.00005 -0.00005 -2.95230 D83 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 0.00000 -0.00001 -0.00001 0.02006 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 0.00000 -0.00001 -0.00001 -3.11960 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D104 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.787268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189124 5.321929 7.766812 2 9 0 -0.087931 7.408628 1.301281 3 9 0 3.020204 10.138244 4.855001 4 8 0 2.704749 5.902207 5.079789 5 1 0 1.752303 5.741553 5.042744 6 7 0 4.798127 6.207627 1.522616 7 7 0 4.794984 8.213668 2.572097 8 7 0 4.682143 7.206806 3.466497 9 7 0 1.889311 7.703742 8.785133 10 7 0 -0.107486 9.176171 15.968989 11 6 0 4.864966 7.562133 1.426297 12 6 0 4.673285 6.022856 2.822131 13 6 0 4.423033 7.484398 4.853057 14 6 0 2.922412 7.294601 5.179660 15 6 0 2.067506 8.088958 4.134095 16 6 0 1.310872 7.388514 3.191008 17 6 0 0.635102 8.094730 2.203947 18 6 0 0.636055 9.495102 2.176894 19 6 0 1.424495 10.148735 3.094400 20 6 0 2.149262 9.478698 4.037127 21 6 0 2.568820 7.821738 6.509327 22 6 0 2.207625 7.097617 7.634334 23 6 0 1.755047 5.482066 9.397813 24 6 0 1.646193 6.824172 9.770737 25 6 0 1.277055 7.307332 11.108845 26 6 0 1.214510 6.443255 12.210960 27 6 0 0.858096 6.919920 13.463288 28 6 0 0.560223 8.279594 13.629670 29 6 0 0.625529 9.153729 12.535286 30 6 0 0.982415 8.666782 11.287619 31 6 0 0.192114 8.774844 14.919731 32 1 0 4.975690 8.083859 0.485814 33 1 0 4.574578 5.080383 3.339561 34 1 0 1.290689 6.305714 3.159419 35 1 0 -0.025034 10.009478 1.480499 36 1 0 2.581955 8.898449 6.638309 37 1 0 1.580252 4.606226 10.008445 38 1 0 1.457825 5.391122 12.102068 39 1 0 0.812845 6.249757 14.315447 40 1 0 0.394968 10.205409 12.670916 41 1 0 1.036643 9.332369 10.432792 42 1 0 4.726209 8.511175 5.046795 43 1 0 4.998238 6.801710 5.483752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165360 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790600 4.490450 4.579706 0.966610 0.000000 6 N 6.825052 5.036364 5.451197 4.138718 4.678201 7 N 6.491358 5.109396 3.473541 4.000057 4.633935 8 N 5.316071 5.242375 3.644627 2.866143 3.635310 9 N 2.607661 7.746265 4.759376 4.200005 4.227817 10 N 9.349080 14.773836 11.585713 11.713334 11.603372 11 C 7.237456 4.956852 4.668566 4.557400 5.107040 12 C 5.577834 5.186765 4.878694 2.997784 3.679998 13 C 4.261055 5.741921 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568136 3.624030 2.372111 2.466231 2.536790 16 C 5.097066 2.351196 3.640289 2.778398 2.517194 17 C 6.406939 1.344737 4.110079 4.166660 3.852835 18 C 7.146648 2.375758 3.642810 5.061145 4.852652 19 C 6.761224 3.607062 2.376155 4.859406 4.829778 20 C 5.584878 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861120 2.882142 2.397218 2.672963 22 C 1.780719 6.743431 4.198855 2.863885 2.960163 23 C 1.695355 8.524202 6.627047 4.441146 4.362794 24 C 2.562659 8.664898 6.085674 4.896484 4.851520 25 C 3.992853 9.902613 7.082597 6.353125 6.282922 26 C 4.685904 11.029478 8.427550 7.305282 7.222529 27 C 6.064243 12.208530 9.441129 8.644589 8.549487 28 C 6.765663 12.376100 9.300586 9.129700 9.033161 29 C 6.313941 11.391104 8.104968 8.395236 8.309678 30 C 5.004025 10.122032 6.906255 7.010454 6.938888 31 C 8.189927 13.689673 10.543042 10.554138 10.449398 32 H 8.270801 5.173122 5.209052 5.569685 6.053282 33 H 5.034808 5.595919 5.504052 2.683291 3.362025 34 H 4.796154 2.563140 4.533708 2.418720 2.019475 35 H 8.148211 2.607776 4.547233 6.105430 5.836411 36 H 3.770852 6.150750 2.215703 3.379575 3.633200 37 H 2.430612 9.297903 7.696406 5.218785 5.096740 38 H 4.397048 11.095796 8.803191 7.150415 7.074149 39 H 6.755711 13.096675 10.463880 9.433847 9.334018 40 H 7.149658 11.718522 8.245295 9.026508 8.941889 41 H 4.951696 9.399464 5.974588 6.572917 6.516038 42 H 4.899651 6.198421 2.365288 3.300621 4.063857 43 H 3.910657 6.612907 3.929428 2.496474 3.443039 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965157 6.877848 6.027831 0.000000 10 N 15.542682 14.298159 13.532599 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938958 15.453812 12 C 1.318508 2.208390 1.347971 6.792149 14.340120 13 C 3.586458 2.423420 1.437618 4.682850 12.122361 14 C 4.251328 3.339251 2.457497 3.772814 11.363547 15 C 4.220844 3.145557 2.839050 4.670364 12.082108 16 C 4.042150 3.633589 3.387385 5.632779 12.980148 17 C 4.621271 4.177834 4.331394 6.711030 13.827412 18 C 5.344007 4.369777 4.823920 6.960492 13.815805 19 C 5.420722 3.921413 4.405187 6.211159 13.001842 20 C 4.902975 3.278180 3.450014 5.075589 12.147171 21 C 5.695827 4.539956 3.755408 2.378014 9.923825 22 C 6.697453 5.793638 4.848301 1.339048 8.896437 23 C 8.473812 7.955707 6.835432 2.308516 7.765037 24 C 8.851345 7.979098 7.007627 1.343192 6.857523 25 C 10.271469 9.277572 8.367210 2.435494 5.387998 26 C 11.275572 10.433688 9.437856 3.712206 4.831075 27 C 12.594080 11.652936 10.707075 4.854164 3.507357 28 C 12.993599 11.840924 11.019581 5.056443 2.592701 29 C 12.139563 10.841273 10.123712 4.214647 3.511144 30 C 10.768583 9.523724 8.774364 2.830608 4.833486 31 C 14.397522 13.189594 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862784 16.332806 33 H 2.149870 3.233428 2.132923 6.614147 14.078340 34 H 3.871804 4.033029 3.522531 5.827649 13.201496 35 H 6.141557 5.258240 5.827235 7.895494 14.512668 36 H 6.190497 4.679798 4.163272 2.552633 9.714515 37 H 9.215666 8.868338 7.692973 3.344640 7.698113 38 H 11.124257 10.484453 9.395000 4.066503 5.632928 39 H 13.399282 12.554707 11.557990 5.818696 3.484983 40 H 12.635452 11.194343 10.587389 4.857026 3.491286 41 H 10.163858 8.784484 8.144750 2.468653 5.655343 42 H 4.210860 2.493466 2.049552 4.761839 11.962489 43 H 4.010434 3.242326 2.081667 4.623657 11.901541 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234717 3.200131 1.547435 0.000000 15 C 3.928804 3.574928 2.535924 1.566867 0.000000 16 C 3.971893 3.647864 3.529469 2.561371 1.397330 17 C 4.333607 4.580582 4.662479 3.837559 2.403598 18 C 4.709931 5.363958 5.054304 4.368780 2.803022 19 C 4.616267 5.258483 4.379817 3.839029 2.395227 20 C 4.226666 4.448568 3.132573 2.583297 1.395516 21 C 5.583626 4.610875 2.509010 1.473402 2.442222 22 C 6.768823 5.512884 3.576749 2.564205 3.640613 23 C 8.805869 7.214441 5.637578 4.737176 5.882196 24 C 8.974116 7.621582 5.685975 4.788321 5.792142 25 C 10.329073 9.047313 7.004527 6.153258 7.062781 26 C 11.440571 10.014488 8.094277 7.285663 8.286838 27 C 12.702621 11.339956 9.336138 8.545190 9.479618 28 C 12.960242 11.781895 9.621983 8.829088 9.616349 29 C 11.996484 10.978710 8.730655 7.926995 8.590287 30 C 10.655521 9.606110 7.391851 6.553901 7.258388 31 C 14.331049 13.191143 10.995628 10.223239 10.968932 32 H 1.081188 3.130105 4.442702 5.183732 4.665568 33 H 3.147060 1.079691 2.844807 3.319395 3.996025 34 H 4.166264 3.411118 3.750905 2.778812 2.175637 35 H 5.468504 6.306134 6.126621 5.453603 3.886991 36 H 5.844908 5.215929 2.928521 2.194514 2.681608 37 H 9.652979 7.950900 6.553114 5.687347 6.846519 38 H 11.414639 9.841519 8.106936 7.327208 8.434371 39 H 13.574690 12.126450 10.202677 9.434223 10.421936 40 H 12.385849 11.523728 9.205874 8.424944 8.952880 41 H 9.945187 9.060917 6.783515 5.941718 6.502486 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130248 2.792210 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727588 5.030478 4.287904 3.005548 22 C 4.542239 5.740745 6.164529 5.525723 4.314261 23 C 6.508168 7.735113 8.336562 7.849846 6.698166 24 C 6.612394 7.739052 8.112995 7.461591 6.338286 25 C 7.918325 8.962661 9.218295 8.504507 7.448810 26 C 9.069858 10.158906 10.503850 9.843086 8.769220 27 C 10.292926 11.322661 11.578582 10.874736 9.852257 28 C 10.503483 11.427463 11.517347 10.734643 9.796926 29 C 9.534212 10.385476 10.364021 9.526737 8.639795 30 C 8.203473 9.108291 9.154856 8.337893 7.388530 31 C 11.863240 12.741662 12.770895 11.968491 11.079571 32 H 4.607871 4.668277 4.866600 4.866151 4.748274 33 H 4.000165 5.088750 6.029387 5.972547 5.070891 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909151 4.903749 3.932203 2.700011 37 H 7.368252 8.600764 9.280399 8.862714 7.727962 38 H 9.133354 10.293646 10.771585 10.186956 9.068056 39 H 11.193656 12.252508 12.566145 11.894875 10.856147 40 H 9.931890 10.680359 10.520797 9.631863 8.840134 41 H 7.503147 8.331078 8.267213 7.393841 6.493370 42 H 4.045842 4.999236 5.092524 4.170703 2.931925 43 H 4.381517 5.609454 6.100682 5.448231 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547097 1.469775 0.000000 26 C 6.020215 4.728633 3.021566 2.507217 1.401855 27 C 7.217854 5.985775 4.404547 3.776930 2.422605 28 C 7.412380 6.328906 5.211754 4.264850 2.795300 29 C 6.470144 5.545264 4.959905 3.756504 2.422479 30 C 5.105179 4.160518 3.782954 2.477245 1.402454 31 C 8.791589 7.742892 6.616398 5.694875 4.225345 32 H 6.491875 7.728920 9.826780 9.943951 11.275269 33 H 4.646021 5.302526 6.694290 7.278480 8.728959 34 H 3.892793 4.636027 6.309642 6.641138 8.012290 35 H 6.066581 7.164732 9.292470 9.036992 10.084745 36 H 1.084488 2.091694 4.468815 3.871741 4.921392 37 H 4.853927 3.498147 1.081906 2.231622 2.932368 38 H 6.198464 4.840968 2.722060 2.743031 2.165879 39 H 8.154145 6.877612 5.065592 4.656051 3.408263 40 H 6.955048 6.189609 5.905336 4.627026 3.408372 41 H 4.474724 3.767849 4.051188 2.664756 2.148400 42 H 2.696043 3.877727 6.077389 5.886264 7.077736 43 H 2.827425 3.535546 5.251630 5.441962 6.763469 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718668 32 H 12.422444 13.664705 13.867069 12.855283 11.531047 33 H 9.583799 10.940109 11.499406 10.805022 9.430669 34 H 9.052907 10.331220 10.679697 9.821431 8.469788 35 H 11.375289 12.406149 12.285657 11.106928 9.949743 36 H 6.241179 7.312086 7.304074 6.218288 4.922223 37 H 2.891283 4.220264 5.258075 5.289253 4.299048 38 H 1.085378 2.133030 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242183 9.398496 9.543312 8.561889 7.279292 43 H 7.726604 8.990425 9.393407 8.624193 7.300013 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921121 4.162407 0.000000 34 H 12.066831 4.887658 3.509675 0.000000 35 H 13.497571 5.450197 6.993463 4.274080 0.000000 36 H 8.620241 6.651821 5.424934 4.526844 5.885048 37 H 6.589767 10.691279 7.325629 7.062667 10.222424 38 H 4.581574 12.432360 9.305495 8.990850 11.676721 39 H 2.669555 14.558570 11.661396 11.166398 13.400502 40 H 2.672983 13.189417 11.437186 10.318843 11.200010 41 H 4.599639 10.771130 8.995016 7.882077 9.040420 42 H 10.867492 4.587744 3.835098 4.497671 6.126801 43 H 10.771712 5.159826 2.782088 4.403915 7.179769 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589208 2.239265 0.000000 39 H 8.311664 4.673369 2.460143 0.000000 40 H 6.548542 6.312250 4.962924 4.304217 0.000000 41 H 4.119997 4.776192 4.300850 4.962620 2.486593 42 H 2.698281 7.054335 8.378182 10.311951 8.930694 43 H 3.401138 6.080759 7.637171 9.788820 9.188611 41 42 43 41 H 0.000000 42 H 6.579986 0.000000 43 H 6.825794 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406299 0.0578807 0.0550392 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747125078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297790943 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000046 -0.000027 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3280 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000000045 -0.000000033 2 9 -0.000000542 -0.000000411 0.000000299 3 9 -0.000000684 0.000000305 0.000000045 4 8 0.000000147 0.000000116 -0.000000073 5 1 0.000000247 -0.000000064 0.000000025 6 7 -0.000000308 0.000000573 -0.000000225 7 7 -0.000000615 0.000000637 -0.000000363 8 7 -0.000000210 0.000000625 -0.000000175 9 7 0.000000187 -0.000000080 0.000000037 10 7 0.000000640 -0.000000601 0.000000277 11 6 -0.000000612 0.000000758 -0.000000255 12 6 -0.000000139 0.000000565 -0.000000412 13 6 -0.000000226 0.000000522 -0.000000333 14 6 -0.000000151 0.000000202 -0.000000029 15 6 -0.000000405 0.000000081 0.000000016 16 6 -0.000000372 -0.000000140 0.000000074 17 6 -0.000000683 -0.000000354 0.000000126 18 6 -0.000000953 -0.000000292 0.000000203 19 6 -0.000000963 -0.000000140 0.000000125 20 6 -0.000000945 -0.000000123 -0.000000135 21 6 -0.000000075 0.000000096 -0.000000080 22 6 0.000000193 0.000000041 -0.000000049 23 6 0.000000746 -0.000000140 0.000000038 24 6 0.000000491 -0.000000110 0.000000029 25 6 0.000000529 -0.000000273 0.000000120 26 6 0.000000847 -0.000000265 0.000000115 27 6 0.000000877 -0.000000317 0.000000151 28 6 0.000000574 -0.000000410 0.000000238 29 6 0.000000258 -0.000000429 0.000000202 30 6 0.000000226 -0.000000277 0.000000161 31 6 0.000000654 -0.000000558 0.000000140 32 1 -0.000000823 0.000000697 -0.000000305 33 1 0.000000194 0.000000583 -0.000000289 34 1 -0.000000120 -0.000000151 0.000000101 35 1 -0.000001136 -0.000000449 0.000000267 36 1 -0.000000330 0.000000091 -0.000000022 37 1 0.000001013 -0.000000170 0.000000045 38 1 0.000001085 -0.000000210 0.000000057 39 1 0.000001131 -0.000000370 0.000000126 40 1 0.000000048 -0.000000470 0.000000217 41 1 -0.000000007 -0.000000292 0.000000132 42 1 -0.000000418 0.000000592 -0.000000271 43 1 0.000000016 0.000000657 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001136 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000023 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 28 DE= 2.09D-11 DEPred=-3.79D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00055 0.00235 0.00546 0.00610 0.00970 Eigenvalues --- 0.01234 0.01356 0.01512 0.01584 0.01795 Eigenvalues --- 0.01817 0.01828 0.01968 0.02022 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02161 0.02167 Eigenvalues --- 0.02168 0.02186 0.02195 0.02200 0.02204 Eigenvalues --- 0.02239 0.02318 0.02423 0.02456 0.02486 Eigenvalues --- 0.02564 0.03688 0.04631 0.05356 0.05496 Eigenvalues --- 0.05721 0.06129 0.06451 0.07210 0.07439 Eigenvalues --- 0.08204 0.08321 0.09318 0.12687 0.14098 Eigenvalues --- 0.15574 0.15785 0.15896 0.15909 0.15977 Eigenvalues --- 0.16004 0.16005 0.16017 0.16052 0.16163 Eigenvalues --- 0.16301 0.16486 0.19413 0.21961 0.22059 Eigenvalues --- 0.22910 0.23212 0.23259 0.23638 0.23703 Eigenvalues --- 0.23989 0.24531 0.24819 0.24941 0.24958 Eigenvalues --- 0.24982 0.25061 0.25891 0.26282 0.26406 Eigenvalues --- 0.27321 0.29964 0.32777 0.34060 0.34430 Eigenvalues --- 0.34724 0.34896 0.35093 0.35249 0.35305 Eigenvalues --- 0.35316 0.35395 0.35414 0.35508 0.35833 Eigenvalues --- 0.35977 0.36196 0.36711 0.36849 0.40186 Eigenvalues --- 0.40889 0.41171 0.41608 0.42181 0.42346 Eigenvalues --- 0.42959 0.43812 0.44840 0.45360 0.45477 Eigenvalues --- 0.46093 0.46426 0.46604 0.47281 0.48645 Eigenvalues --- 0.49514 0.51124 0.51644 0.52310 0.53597 Eigenvalues --- 0.54232 0.54306 0.54843 0.56131 0.57986 Eigenvalues --- 0.60796 0.67715 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.67896854D-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= 5.50165931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 0.00000 0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 -0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 -0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 -0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08175 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 -0.00001 -0.00001 3.11976 D5 -2.88500 0.00000 0.00000 -0.00001 -0.00001 -2.88501 D6 -0.82780 -0.00000 0.00000 -0.00001 -0.00001 -0.82781 D7 1.26603 0.00000 0.00000 -0.00001 -0.00001 1.26603 D8 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12809 0.00000 0.00000 0.00000 0.00000 3.12809 D12 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 -0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 -0.00000 0.00000 -0.00000 -0.00000 -3.12361 D18 3.00562 -0.00000 0.00000 -0.00000 -0.00000 3.00562 D19 -0.13510 -0.00000 0.00000 -0.00000 -0.00000 -0.13510 D20 1.73477 -0.00000 0.00000 0.00000 0.00000 1.73477 D21 -0.37358 -0.00000 0.00000 0.00000 0.00000 -0.37357 D22 -2.46262 -0.00000 0.00000 0.00000 0.00000 -2.46262 D23 -1.23929 0.00000 0.00000 0.00000 0.00000 -1.23929 D24 2.93555 0.00000 0.00000 0.00000 0.00000 2.93555 D25 0.84650 0.00000 0.00000 0.00000 0.00000 0.84651 D26 0.01222 0.00000 0.00000 0.00000 0.00000 0.01222 D27 -3.07791 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 -0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19988 0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 -0.00000 -0.00000 -2.23838 D44 1.01715 0.00000 0.00000 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-3.10667 0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 0.00000 -0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00000 -0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 0.00000 0.00000 3.03329 D69 3.03326 -0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 0.00000 0.00000 0.00001 0.00001 -3.11037 D78 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96914 0.00000 0.00000 0.00008 0.00008 -2.96906 D80 0.17052 0.00000 0.00000 0.00008 0.00008 0.17060 D81 0.19122 0.00000 0.00000 0.00008 0.00008 0.19130 D82 -2.95230 0.00000 0.00000 0.00008 0.00008 -2.95222 D83 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00001 0.00001 0.02007 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00001 0.00001 -3.11959 D87 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D94 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.745791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189108 5.321931 7.766811 2 9 0 -0.087923 7.408671 1.301268 3 9 0 3.020232 10.138241 4.855006 4 8 0 2.704721 5.902208 5.079785 5 1 0 1.752273 5.741567 5.042743 6 7 0 4.798110 6.207605 1.522618 7 7 0 4.794995 8.213644 2.572102 8 7 0 4.682137 7.206783 3.466501 9 7 0 1.889309 7.703745 8.785134 10 7 0 -0.107495 9.176158 15.968992 11 6 0 4.864969 7.562110 1.426301 12 6 0 4.673263 6.022834 2.822132 13 6 0 4.423027 7.484376 4.853061 14 6 0 2.922402 7.294599 5.179659 15 6 0 2.067511 8.088969 4.134092 16 6 0 1.310871 7.388536 3.191001 17 6 0 0.635116 8.094762 2.203938 18 6 0 0.636088 9.495134 2.176885 19 6 0 1.424533 10.148756 3.094396 20 6 0 2.149285 9.478708 4.037126 21 6 0 2.568815 7.821738 6.509326 22 6 0 2.207617 7.097619 7.634333 23 6 0 1.755039 5.482069 9.397814 24 6 0 1.646193 6.824176 9.770738 25 6 0 1.277058 7.307334 11.108846 26 6 0 1.214601 6.443272 12.210978 27 6 0 0.858186 6.919933 13.463307 28 6 0 0.560221 8.279589 13.629672 29 6 0 0.625440 9.153710 12.535272 30 6 0 0.982329 8.666767 11.287605 31 6 0 0.192109 8.774834 14.919734 32 1 0 4.975703 8.083836 0.485819 33 1 0 4.574542 5.080361 3.339560 34 1 0 1.290674 6.305737 3.159411 35 1 0 -0.024989 10.009520 1.480486 36 1 0 2.581957 8.898449 6.638309 37 1 0 1.580236 4.606231 10.008447 38 1 0 1.457994 5.391155 12.102096 39 1 0 0.813006 6.249782 14.315479 40 1 0 0.394809 10.205377 12.670891 41 1 0 1.036490 9.332344 10.432765 42 1 0 4.726215 8.511149 5.046801 43 1 0 4.998221 6.801680 5.483756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165375 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490456 4.579706 0.966610 0.000000 6 N 6.825046 5.036356 5.451198 4.138717 4.678204 7 N 6.491352 5.109392 3.473544 4.000057 4.633939 8 N 5.316063 5.242372 3.644629 2.866143 3.635313 9 N 2.607662 7.746274 4.759376 4.200005 4.227814 10 N 9.349077 14.773847 11.585723 11.713332 11.603365 11 C 7.237451 4.956845 4.668568 4.557399 5.107044 12 C 5.577825 5.186759 4.878695 2.997783 3.680001 13 C 4.261045 5.741919 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863786 1.412839 1.949322 15 C 4.568143 3.624030 2.372111 2.466231 2.536792 16 C 5.097077 2.351196 3.640290 2.778398 2.517199 17 C 6.406953 1.344737 4.110079 4.166660 3.852841 18 C 7.146661 2.375758 3.642810 5.061145 4.852656 19 C 6.761233 3.607062 2.376155 4.859405 4.829781 20 C 5.584884 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672960 22 C 1.780719 6.743439 4.198855 2.863884 2.960161 23 C 1.695355 8.524222 6.627047 4.441146 4.362796 24 C 2.562659 8.664913 6.085674 4.896482 4.851518 25 C 3.992852 9.902628 7.082599 6.353124 6.282919 26 C 4.685903 11.029521 8.427539 7.305280 7.222539 27 C 6.064242 12.208570 9.441122 8.644587 8.549493 28 C 6.765660 12.376112 9.300592 9.129698 9.033155 29 C 6.313938 11.391089 8.104987 8.395234 8.309661 30 C 5.004022 10.122014 6.906273 7.010453 6.938869 31 C 8.189924 13.689684 10.543050 10.554136 10.449391 32 H 8.270796 5.173115 5.209054 5.569684 6.053287 33 H 5.034799 5.595913 5.504053 2.683290 3.362027 34 H 4.796165 2.563140 4.533708 2.418720 2.019481 35 H 8.148226 2.607775 4.547233 6.105430 5.836416 36 H 3.770852 6.150749 2.215703 3.379575 3.633195 37 H 2.430614 9.297924 7.696407 5.218786 5.096744 38 H 4.397047 11.095861 8.803166 7.150410 7.074168 39 H 6.755710 13.096732 10.463867 9.433845 9.334031 40 H 7.149654 11.718486 8.245326 9.026508 8.941865 41 H 4.951692 9.399418 5.974621 6.572916 6.516008 42 H 4.899641 6.198419 2.365289 3.300621 4.063857 43 H 3.910641 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877846 6.027829 0.000000 10 N 15.542683 14.298164 13.532602 7.600201 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453815 12 C 1.318508 2.208390 1.347971 6.792146 14.340120 13 C 3.586457 2.423420 1.437618 4.682846 12.122363 14 C 4.251328 3.339252 2.457497 3.772814 11.363549 15 C 4.220841 3.145557 2.839049 4.670368 12.082114 16 C 4.042145 3.633587 3.387384 5.632785 12.980155 17 C 4.621264 4.177831 4.331392 6.711038 13.827423 18 C 5.344001 4.369773 4.823917 6.960502 13.815820 19 C 5.420718 3.921410 4.405185 6.211166 13.001857 20 C 4.902973 3.278180 3.450014 5.075594 12.147181 21 C 5.695827 4.539956 3.755408 2.378014 9.923828 22 C 6.697450 5.793636 4.848298 1.339049 8.896438 23 C 8.473806 7.955701 6.835424 2.308517 7.765032 24 C 8.851340 7.979093 7.007621 1.343191 6.857522 25 C 10.271465 9.277569 8.367205 2.435495 5.387996 26 C 11.275553 10.433665 9.437830 3.712200 4.831074 27 C 12.594064 11.652918 10.707054 4.854161 3.507357 28 C 12.993597 11.840925 11.019581 5.056444 2.592701 29 C 12.139574 10.841295 10.123731 4.214653 3.511144 30 C 10.768595 9.523746 8.774384 2.830616 4.833486 31 C 14.397521 13.189598 12.401439 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332811 33 H 2.149869 3.233428 2.132923 6.614143 14.078337 34 H 3.871799 4.033027 3.522529 5.827654 13.201499 35 H 6.141549 5.258235 5.827231 7.895506 14.512688 36 H 6.190498 4.679800 4.163275 2.552633 9.714521 37 H 9.215661 8.868333 7.692966 3.344640 7.698102 38 H 11.124222 10.484408 9.394952 4.066491 5.632929 39 H 13.399258 12.554676 11.557957 5.818690 3.484982 40 H 12.635475 11.194381 10.587424 4.857036 3.491285 41 H 10.163882 8.784525 8.144790 2.468668 5.655343 42 H 4.210861 2.493466 2.049552 4.761835 11.962494 43 H 4.010434 3.242326 2.081667 4.623651 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234717 3.200131 1.547436 0.000000 15 C 3.928802 3.574927 2.535923 1.566867 0.000000 16 C 3.971889 3.647860 3.529468 2.561370 1.397330 17 C 4.333601 4.580577 4.662477 3.837559 2.403598 18 C 4.709925 5.363953 5.054302 4.368780 2.803022 19 C 4.616263 5.258480 4.379816 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583626 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512881 3.576744 2.564204 3.640617 23 C 8.805864 7.214433 5.637568 4.737175 5.882204 24 C 8.974112 7.621576 5.685967 4.788320 5.792148 25 C 10.329071 9.047308 7.004522 6.153258 7.062787 26 C 11.440552 10.014466 8.094247 7.285656 8.286848 27 C 12.702606 11.339938 9.336114 8.545184 9.479628 28 C 12.960243 11.781892 9.621982 8.829090 9.616356 29 C 11.996501 10.978723 8.730677 7.927003 8.590289 30 C 10.655537 9.606123 7.391875 6.553909 7.258389 31 C 14.331052 13.191141 10.995629 10.223241 10.968938 32 H 1.081188 3.130105 4.442702 5.183732 4.665566 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166261 3.411114 3.750904 2.778811 2.175637 35 H 5.468495 6.306128 6.126619 5.453603 3.886991 36 H 5.844910 5.215930 2.928524 2.194515 2.681607 37 H 9.652974 7.950893 6.553105 5.687348 6.846528 38 H 11.414602 9.841479 8.106881 7.327191 8.434382 39 H 13.574664 12.126422 10.202639 9.434214 10.421949 40 H 12.385879 11.523753 9.205914 8.424957 8.952879 41 H 9.945219 9.060944 6.783563 5.941733 6.502482 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130248 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542245 5.740753 6.164537 5.525729 4.314265 23 C 6.508181 7.735130 8.336579 7.849858 6.698173 24 C 6.612404 7.739065 8.113010 7.461602 6.338292 25 C 7.918334 8.962674 9.218310 8.504519 7.448817 26 C 9.069883 10.158940 10.503883 9.843106 8.769227 27 C 10.292948 11.322693 11.578614 10.874757 9.852266 28 C 10.503491 11.427475 11.517363 10.734657 9.796936 29 C 9.534205 10.385468 10.364018 9.526742 8.639804 30 C 8.203464 9.108280 9.154851 8.337896 7.388537 31 C 11.863247 12.741673 12.770910 11.968506 11.079581 32 H 4.607867 4.668271 4.866593 4.866146 4.748273 33 H 4.000161 5.088746 6.029382 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909150 4.903748 3.932203 2.700011 37 H 7.368266 8.600783 9.280417 8.862727 7.727970 38 H 9.133389 10.293695 10.771629 10.186979 9.068060 39 H 11.193688 12.252552 12.566188 11.894901 10.856157 40 H 9.931872 10.680335 10.520780 9.631863 8.840143 41 H 7.503121 8.331045 8.267187 7.393833 6.493376 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533152 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020207 4.728628 3.021568 2.507216 1.401855 27 C 7.217849 5.985772 4.404546 3.776929 2.422605 28 C 7.412382 6.328906 5.211749 4.264849 2.795299 29 C 6.470153 5.545268 4.959898 3.756503 2.422478 30 C 5.105189 4.160523 3.782948 2.477246 1.402454 31 C 8.791591 7.742893 6.616393 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943948 11.275267 33 H 4.646020 5.302522 6.694281 7.278472 8.728953 34 H 3.892793 4.636032 6.309654 6.641146 8.012298 35 H 6.066584 7.164742 9.292490 9.037009 10.084763 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498148 1.081907 2.231622 2.932363 38 H 6.198446 4.840957 2.722067 2.743028 2.165878 39 H 8.154136 6.877607 5.065594 4.656050 3.408263 40 H 6.955064 6.189616 5.905328 4.627026 3.408371 41 H 4.474743 3.767858 4.051179 2.664756 2.148400 42 H 2.696043 3.877723 6.077379 5.886255 7.077730 43 H 2.827424 3.535539 5.251614 5.441949 6.763459 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422426 13.664692 13.867072 12.855300 11.531063 33 H 9.583777 10.940090 11.499401 10.805031 9.430680 34 H 9.052931 10.331242 10.679702 9.821419 8.469775 35 H 11.375331 12.406189 12.285677 11.106924 9.949736 36 H 6.241169 7.312079 7.304078 6.218303 4.922239 37 H 2.891288 4.220264 5.258066 5.289239 4.299034 38 H 1.085378 2.133032 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877590 3.399315 2.149746 1.084747 42 H 8.242147 9.398468 9.543313 8.561919 7.279323 43 H 7.726561 8.990389 9.393402 8.624218 7.300041 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921117 4.162406 0.000000 34 H 12.066834 4.887655 3.509671 0.000000 35 H 13.497591 5.450188 6.993458 4.274081 0.000000 36 H 8.620246 6.651823 5.424936 4.526843 5.885048 37 H 6.589756 10.691276 7.325621 7.062681 10.222445 38 H 4.581575 12.432325 9.305456 8.990889 11.676778 39 H 2.669555 14.558547 11.661368 11.166430 13.400556 40 H 2.672982 13.189447 11.437206 10.318819 11.199989 41 H 4.599640 10.771161 8.995039 7.882046 9.040387 42 H 10.867496 4.587744 3.835098 4.497670 6.126798 43 H 10.771709 5.159826 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589186 2.239289 0.000000 39 H 8.311652 4.673374 2.460145 0.000000 40 H 6.548566 6.312232 4.962925 4.304217 0.000000 41 H 4.120028 4.776175 4.300849 4.962620 2.486593 42 H 2.698285 7.054326 8.378117 10.311905 8.930747 43 H 3.401141 6.080744 7.637095 9.788766 9.188659 41 42 43 41 H 0.000000 42 H 6.580050 0.000000 43 H 6.825853 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406305 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746258710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4296924100 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000069 0.000041 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3280 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000588 -0.000000031 0.000000047 2 9 -0.000000559 -0.000000449 0.000000254 3 9 -0.000000764 0.000000234 -0.000000030 4 8 0.000000100 0.000000074 -0.000000073 5 1 0.000000288 -0.000000062 0.000000026 6 7 -0.000000273 0.000000593 -0.000000278 7 7 -0.000000614 0.000000635 -0.000000353 8 7 -0.000000262 0.000000584 -0.000000227 9 7 0.000000173 -0.000000071 0.000000033 10 7 0.000000639 -0.000000579 0.000000313 11 6 -0.000000616 0.000000763 -0.000000287 12 6 -0.000000132 0.000000588 -0.000000335 13 6 -0.000000237 0.000000508 -0.000000277 14 6 -0.000000116 0.000000305 -0.000000082 15 6 -0.000000362 -0.000000022 0.000000107 16 6 -0.000000347 -0.000000136 0.000000074 17 6 -0.000000710 -0.000000417 0.000000114 18 6 -0.000000973 -0.000000258 0.000000188 19 6 -0.000000918 -0.000000056 0.000000164 20 6 -0.000000833 -0.000000020 -0.000000038 21 6 -0.000000115 0.000000080 -0.000000108 22 6 0.000000193 0.000000009 -0.000000005 23 6 0.000000770 -0.000000054 -0.000000028 24 6 0.000000477 -0.000000197 0.000000147 25 6 0.000000531 -0.000000252 0.000000063 26 6 0.000000859 -0.000000274 0.000000023 27 6 0.000000841 -0.000000315 0.000000173 28 6 0.000000581 -0.000000409 0.000000220 29 6 0.000000285 -0.000000401 0.000000213 30 6 0.000000259 -0.000000339 0.000000153 31 6 0.000000645 -0.000000577 0.000000120 32 1 -0.000000824 0.000000699 -0.000000314 33 1 0.000000181 0.000000594 -0.000000270 34 1 -0.000000136 -0.000000169 0.000000092 35 1 -0.000001170 -0.000000448 0.000000252 36 1 -0.000000330 0.000000101 -0.000000031 37 1 0.000001028 -0.000000146 0.000000017 38 1 0.000001051 -0.000000202 0.000000061 39 1 0.000001121 -0.000000378 0.000000120 40 1 0.000000060 -0.000000469 0.000000215 41 1 0.000000005 -0.000000285 0.000000141 42 1 -0.000000406 0.000000585 -0.000000284 43 1 0.000000022 0.000000664 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000025 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 29 DE= -5.91D-12 DEPred=-7.75D-12 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00064 0.00225 0.00542 0.00600 0.00964 Eigenvalues --- 0.01225 0.01354 0.01512 0.01585 0.01795 Eigenvalues --- 0.01817 0.01827 0.01968 0.02022 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02162 0.02167 Eigenvalues --- 0.02170 0.02182 0.02195 0.02200 0.02201 Eigenvalues --- 0.02239 0.02318 0.02422 0.02455 0.02486 Eigenvalues --- 0.02571 0.03695 0.04639 0.05352 0.05496 Eigenvalues --- 0.05723 0.06116 0.06451 0.07222 0.07454 Eigenvalues --- 0.08204 0.08322 0.09333 0.12684 0.14092 Eigenvalues --- 0.15536 0.15744 0.15907 0.15915 0.15977 Eigenvalues --- 0.16004 0.16005 0.16018 0.16046 0.16152 Eigenvalues --- 0.16297 0.16394 0.19434 0.21954 0.22065 Eigenvalues --- 0.22920 0.23221 0.23305 0.23627 0.23698 Eigenvalues --- 0.23985 0.24524 0.24800 0.24940 0.24962 Eigenvalues --- 0.24984 0.25055 0.25889 0.26209 0.26429 Eigenvalues --- 0.27279 0.30002 0.32786 0.34072 0.34428 Eigenvalues --- 0.34724 0.34898 0.35076 0.35251 0.35306 Eigenvalues --- 0.35316 0.35398 0.35411 0.35512 0.35830 Eigenvalues --- 0.35983 0.36192 0.36740 0.36892 0.40171 Eigenvalues --- 0.40823 0.41157 0.41613 0.42205 0.42345 Eigenvalues --- 0.42855 0.43807 0.44841 0.45365 0.45503 Eigenvalues --- 0.46084 0.46358 0.46592 0.47298 0.48657 Eigenvalues --- 0.49363 0.51077 0.51640 0.52317 0.53612 Eigenvalues --- 0.53991 0.54307 0.54871 0.56140 0.57697 Eigenvalues --- 0.60840 0.67771 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.94924557D-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: 0.37401 0.62599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 0.00000 2.71670 R13 2.53044 0.00000 -0.00000 0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 -0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 -0.00000 0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 -0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 -0.00000 0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 -0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A3 1.78656 0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 0.00000 2.10539 A7 2.25166 -0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 -0.00000 0.00000 0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 0.00000 -0.00000 1.87942 A17 1.91886 0.00000 -0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 0.00000 1.88803 A20 1.91777 -0.00000 -0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94809 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 -0.00000 0.00000 -2.23838 D44 1.01715 0.00000 0.00000 -0.00000 0.00000 1.01715 D45 0.12704 -0.00000 -0.00001 0.00000 -0.00000 0.12703 D46 -3.00765 -0.00000 -0.00000 0.00000 -0.00000 -3.00765 D47 -1.92897 -0.00000 -0.00001 0.00000 -0.00001 -1.92898 D48 1.21953 -0.00000 -0.00000 0.00000 -0.00000 1.21952 D49 2.26857 -0.00000 -0.00001 0.00000 -0.00001 2.26856 D50 -0.86612 -0.00000 -0.00000 0.00000 -0.00000 -0.86612 D51 -3.05762 -0.00000 -0.00000 0.00000 -0.00000 -3.05762 D52 0.00480 0.00000 -0.00000 0.00000 -0.00000 0.00480 D53 -0.02730 -0.00000 -0.00000 0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 -0.00000 0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 -0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 -0.00000 0.00000 3.10925 D57 -3.00029 0.00000 0.00000 -0.00000 0.00000 -3.00029 D58 0.08104 0.00000 0.00000 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0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 -0.00001 0.00000 -0.00001 -3.11037 D78 0.01330 -0.00000 -0.00000 0.00000 -0.00000 0.01330 D79 -2.96906 -0.00000 -0.00005 -0.00000 -0.00005 -2.96911 D80 0.17060 -0.00000 -0.00005 -0.00000 -0.00005 0.17055 D81 0.19130 -0.00000 -0.00005 -0.00000 -0.00005 0.19125 D82 -2.95222 -0.00000 -0.00005 -0.00000 -0.00005 -2.95227 D83 -3.13654 0.00000 -0.00000 -0.00000 -0.00000 -3.13654 D84 0.02007 -0.00000 -0.00001 -0.00000 -0.00001 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11959 -0.00000 -0.00001 0.00000 -0.00001 -3.11960 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 -0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 -0.00000 0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D94 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 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=-1.250088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.321930 7.766812 2 9 0 -0.087925 7.408644 1.301273 3 9 0 3.020213 10.138243 4.855004 4 8 0 2.704738 5.902208 5.079788 5 1 0 1.752291 5.741559 5.042743 6 7 0 4.798119 6.207618 1.522618 7 7 0 4.794988 8.213659 2.572099 8 7 0 4.682140 7.206798 3.466499 9 7 0 1.889309 7.703743 8.785134 10 7 0 -0.107488 9.176166 15.968991 11 6 0 4.864966 7.562124 1.426299 12 6 0 4.673276 6.022847 2.822132 13 6 0 4.423030 7.484390 4.853059 14 6 0 2.922407 7.294601 5.179660 15 6 0 2.067507 8.088962 4.134094 16 6 0 1.310872 7.388522 3.191004 17 6 0 0.635109 8.094742 2.203942 18 6 0 0.636069 9.495114 2.176888 19 6 0 1.424510 10.148743 3.094397 20 6 0 2.149270 9.478702 4.037127 21 6 0 2.568817 7.821738 6.509327 22 6 0 2.207621 7.097618 7.634334 23 6 0 1.755044 5.482067 9.397813 24 6 0 1.646193 6.824174 9.770737 25 6 0 1.277056 7.307333 11.108846 26 6 0 1.214544 6.443261 12.210967 27 6 0 0.858131 6.919925 13.463295 28 6 0 0.560223 8.279591 13.629671 29 6 0 0.625496 9.153721 12.535281 30 6 0 0.982383 8.666776 11.287614 31 6 0 0.192113 8.774840 14.919733 32 1 0 4.975694 8.083850 0.485816 33 1 0 4.574564 5.080375 3.339562 34 1 0 1.290684 6.305723 3.159415 35 1 0 -0.025014 10.009493 1.480490 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580246 4.606228 10.008446 38 1 0 1.457889 5.391134 12.102079 39 1 0 0.812907 6.249767 14.315460 40 1 0 0.394909 10.205397 12.670907 41 1 0 1.036585 9.332360 10.432782 42 1 0 4.726210 8.511166 5.046798 43 1 0 4.998231 6.801699 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165367 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490452 4.579706 0.966610 0.000000 6 N 6.825049 5.036357 5.451198 4.138717 4.678201 7 N 6.491355 5.109392 3.473543 4.000057 4.633936 8 N 5.316068 5.242373 3.644629 2.866143 3.635311 9 N 2.607662 7.746270 4.759375 4.200005 4.227816 10 N 9.349079 14.773843 11.585716 11.713332 11.603370 11 C 7.237453 4.956846 4.668567 4.557399 5.107041 12 C 5.577830 5.186760 4.878695 2.997783 3.679998 13 C 4.261050 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536791 16 C 5.097071 2.351196 3.640290 2.778398 2.517196 17 C 6.406945 1.344737 4.110079 4.166660 3.852837 18 C 7.146654 2.375758 3.642810 5.061145 4.852654 19 C 6.761228 3.607062 2.376155 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882141 2.397218 2.672962 22 C 1.780719 6.743435 4.198855 2.863885 2.960163 23 C 1.695355 8.524212 6.627046 4.441146 4.362795 24 C 2.562659 8.664906 6.085674 4.896483 4.851519 25 C 3.992852 9.902621 7.082598 6.353124 6.282921 26 C 4.685903 11.029497 8.427545 7.305281 7.222533 27 C 6.064243 12.208548 9.441126 8.644588 8.549489 28 C 6.765662 12.376107 9.300587 9.129699 9.033159 29 C 6.313940 11.391102 8.104975 8.395235 8.309672 30 C 5.004024 10.122028 6.906261 7.010453 6.938881 31 C 8.189926 13.689680 10.543044 10.554137 10.449395 32 H 8.270798 5.173115 5.209054 5.569684 6.053283 33 H 5.034804 5.595915 5.504053 2.683290 3.362026 34 H 4.796159 2.563140 4.533708 2.418720 2.019477 35 H 8.148219 2.607776 4.547233 6.105430 5.836413 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297913 7.696406 5.218785 5.096742 38 H 4.397047 11.095823 8.803181 7.150413 7.074157 39 H 6.755711 13.096699 10.463875 9.433846 9.334023 40 H 7.149656 11.718512 8.245306 9.026507 8.941880 41 H 4.951694 9.399450 5.974600 6.572916 6.516027 42 H 4.899647 6.198420 2.365289 3.300621 4.063857 43 H 3.910650 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965156 6.877847 6.027830 0.000000 10 N 15.542682 14.298161 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453812 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122361 14 C 4.251328 3.339251 2.457497 3.772814 11.363547 15 C 4.220842 3.145556 2.839050 4.670366 12.082111 16 C 4.042145 3.633587 3.387384 5.632782 12.980153 17 C 4.621265 4.177831 4.331392 6.711034 13.827419 18 C 5.344002 4.369774 4.823918 6.960498 13.815813 19 C 5.420719 3.921411 4.405186 6.211163 13.001849 20 C 4.902974 3.278180 3.450015 5.075592 12.147175 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473809 7.955704 6.835428 2.308516 7.765035 24 C 8.851342 7.979096 7.007624 1.343191 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275564 10.433679 9.437845 3.712204 4.831074 27 C 12.594073 11.652929 10.707067 4.854163 3.507357 28 C 12.993598 11.840924 11.019581 5.056443 2.592701 29 C 12.139566 10.841281 10.123719 4.214649 3.511144 30 C 10.768587 9.523732 8.774371 2.830611 4.833486 31 C 14.397521 13.189595 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332807 33 H 2.149870 3.233428 2.132923 6.614145 14.078338 34 H 3.871800 4.033027 3.522529 5.827652 13.201499 35 H 6.141551 5.258236 5.827232 7.895501 14.512680 36 H 6.190497 4.679799 4.163274 2.552633 9.714517 37 H 9.215663 8.868336 7.692970 3.344640 7.698108 38 H 11.124243 10.484436 9.394981 4.066499 5.632928 39 H 13.399272 12.554695 11.557977 5.818694 3.484983 40 H 12.635460 11.194357 10.587402 4.857030 3.491286 41 H 10.163867 8.784499 8.144765 2.468659 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962490 43 H 4.010434 3.242326 2.081667 4.623654 11.901539 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200131 1.547436 0.000000 15 C 3.928802 3.574927 2.535923 1.566867 0.000000 16 C 3.971889 3.647861 3.529468 2.561370 1.397330 17 C 4.333601 4.580578 4.662478 3.837559 2.403598 18 C 4.709926 5.363955 5.054303 4.368780 2.803022 19 C 4.616264 5.258481 4.379817 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640615 23 C 8.805867 7.214437 5.637574 4.737175 5.882200 24 C 8.974114 7.621579 5.685971 4.788321 5.792145 25 C 10.329072 9.047311 7.004525 6.153258 7.062784 26 C 11.440563 10.014479 8.094266 7.285660 8.286842 27 C 12.702615 11.339949 9.336128 8.545188 9.479622 28 C 12.960242 11.781893 9.621982 8.829089 9.616352 29 C 11.996490 10.978714 8.730663 7.926998 8.590289 30 C 10.655527 9.606115 7.391860 6.553904 7.258389 31 C 14.331049 13.191141 10.995628 10.223239 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665566 33 H 3.147060 1.079690 2.844807 3.319395 3.996025 34 H 4.166260 3.411115 3.750904 2.778811 2.175637 35 H 5.468497 6.306130 6.126619 5.453603 3.886991 36 H 5.844909 5.215929 2.928522 2.194515 2.681608 37 H 9.652976 7.950896 6.553110 5.687347 6.846523 38 H 11.414624 9.841503 8.106915 7.327202 8.434376 39 H 13.574680 12.126439 10.202662 9.434220 10.421942 40 H 12.385860 11.523737 9.205889 8.424949 8.952880 41 H 9.945199 9.060927 6.783533 5.941724 6.502485 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130248 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542242 5.740750 6.164533 5.525726 4.314263 23 C 6.508175 7.735122 8.336570 7.849852 6.698169 24 C 6.612399 7.739059 8.113003 7.461597 6.338289 25 C 7.918330 8.962668 9.218303 8.504513 7.448813 26 C 9.069869 10.158921 10.503865 9.843095 8.769223 27 C 10.292936 11.322675 11.578596 10.874746 9.852261 28 C 10.503487 11.427470 11.517356 10.734650 9.796931 29 C 9.534211 10.385476 10.364023 9.526741 8.639799 30 C 8.203471 9.108289 9.154857 8.337896 7.388533 31 C 11.863244 12.741668 12.770903 11.968499 11.079576 32 H 4.607867 4.668271 4.866594 4.866147 4.748273 33 H 4.000162 5.088747 6.029384 5.972546 5.070891 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909151 4.903749 3.932204 2.700012 37 H 7.368259 8.600773 9.280408 8.862720 7.727966 38 H 9.133369 10.293667 10.771604 10.186967 9.068058 39 H 11.193670 12.252527 12.566164 11.894886 10.856151 40 H 9.931885 10.680352 10.520793 9.631865 8.840138 41 H 7.503139 8.331068 8.267206 7.393840 6.493373 42 H 4.045841 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470147 5.545265 4.959902 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791590 7.742892 6.616396 5.694875 4.225345 32 H 6.491875 7.728919 9.826777 9.943949 11.275267 33 H 4.646020 5.302524 6.694286 7.278476 8.728956 34 H 3.892793 4.636030 6.309648 6.641142 8.012294 35 H 6.066583 7.164738 9.292480 9.037001 10.084755 36 H 1.084488 2.091693 4.468815 3.871740 4.921392 37 H 4.853928 3.498147 1.081906 2.231622 2.932366 38 H 6.198457 4.840964 2.722062 2.743030 2.165878 39 H 8.154142 6.877610 5.065593 4.656051 3.408263 40 H 6.955054 6.189611 5.905333 4.627026 3.408372 41 H 4.474731 3.767852 4.051184 2.664756 2.148400 42 H 2.696043 3.877725 6.077385 5.886260 7.077733 43 H 2.827424 3.535542 5.251623 5.441956 6.763464 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422437 13.664699 13.867070 12.855289 11.531053 33 H 9.583790 10.940101 11.499403 10.805024 9.430672 34 H 9.052917 10.331229 10.679700 9.821428 8.469785 35 H 11.375308 12.406167 12.285669 11.106931 9.949744 36 H 6.241175 7.312083 7.304076 6.218293 4.922229 37 H 2.891285 4.220264 5.258072 5.289248 4.299043 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242169 9.398485 9.543312 8.561900 7.279303 43 H 7.726587 8.990410 9.393404 8.624201 7.300023 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066834 4.887654 3.509672 0.000000 35 H 13.497583 5.450189 6.993459 4.274080 0.000000 36 H 8.620243 6.651822 5.424935 4.526844 5.885049 37 H 6.589763 10.691277 7.325625 7.062674 10.222434 38 H 4.581574 12.432346 9.305479 8.990866 11.676745 39 H 2.669555 14.558561 11.661384 11.166411 13.400526 40 H 2.672982 13.189428 11.437193 10.318835 11.200006 41 H 4.599639 10.771142 8.995024 7.882067 9.040411 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771709 5.159826 2.782088 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589200 2.239274 0.000000 39 H 8.311659 4.673371 2.460143 0.000000 40 H 6.548551 6.312243 4.962924 4.304217 0.000000 41 H 4.120008 4.776186 4.300850 4.962620 2.486593 42 H 2.698283 7.054331 8.378157 10.311933 8.930713 43 H 3.401139 6.080752 7.637141 9.788799 9.188628 41 42 43 41 H 0.000000 42 H 6.580010 0.000000 43 H 6.825815 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747166794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297832407 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000043 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3138 512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2485 1707. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 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 0.000000608 -0.000000018 -0.000000039 2 9 -0.000000567 -0.000000437 0.000000266 3 9 -0.000000804 0.000000211 -0.000000061 4 8 0.000000178 0.000000115 -0.000000080 5 1 0.000000217 -0.000000067 0.000000030 6 7 -0.000000291 0.000000618 -0.000000290 7 7 -0.000000615 0.000000653 -0.000000325 8 7 -0.000000270 0.000000586 -0.000000237 9 7 0.000000185 -0.000000115 0.000000030 10 7 0.000000643 -0.000000602 0.000000269 11 6 -0.000000609 0.000000704 -0.000000280 12 6 -0.000000118 0.000000600 -0.000000334 13 6 -0.000000215 0.000000515 -0.000000269 14 6 -0.000000140 0.000000204 -0.000000051 15 6 -0.000000397 0.000000029 0.000000047 16 6 -0.000000389 -0.000000145 0.000000058 17 6 -0.000000654 -0.000000355 0.000000146 18 6 -0.000000955 -0.000000305 0.000000196 19 6 -0.000000962 -0.000000116 0.000000148 20 6 -0.000000762 0.000000024 -0.000000022 21 6 -0.000000107 0.000000073 -0.000000047 22 6 0.000000197 0.000000040 0.000000001 23 6 0.000000756 -0.000000090 0.000000011 24 6 0.000000485 -0.000000108 0.000000061 25 6 0.000000535 -0.000000236 0.000000075 26 6 0.000000858 -0.000000264 0.000000091 27 6 0.000000884 -0.000000340 0.000000152 28 6 0.000000596 -0.000000437 0.000000164 29 6 0.000000262 -0.000000408 0.000000172 30 6 0.000000230 -0.000000313 0.000000148 31 6 0.000000618 -0.000000518 0.000000248 32 1 -0.000000824 0.000000696 -0.000000311 33 1 0.000000176 0.000000584 -0.000000282 34 1 -0.000000129 -0.000000169 0.000000090 35 1 -0.000001163 -0.000000438 0.000000253 36 1 -0.000000326 0.000000095 -0.000000038 37 1 0.000001015 -0.000000183 0.000000048 38 1 0.000001083 -0.000000218 0.000000057 39 1 0.000001133 -0.000000378 0.000000138 40 1 0.000000041 -0.000000461 0.000000220 41 1 -0.000000010 -0.000000296 0.000000143 42 1 -0.000000411 0.000000612 -0.000000276 43 1 0.000000017 0.000000659 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000015 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 30 DE= -1.68D-11 DEPred=-1.25D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00038 0.00230 0.00556 0.00610 0.00985 Eigenvalues --- 0.01261 0.01359 0.01513 0.01587 0.01794 Eigenvalues --- 0.01810 0.01828 0.01993 0.02026 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02158 0.02166 Eigenvalues --- 0.02170 0.02184 0.02195 0.02201 0.02208 Eigenvalues --- 0.02241 0.02319 0.02422 0.02456 0.02485 Eigenvalues --- 0.02575 0.03730 0.04654 0.05353 0.05500 Eigenvalues --- 0.05732 0.06136 0.06453 0.07243 0.07521 Eigenvalues --- 0.08204 0.08329 0.09365 0.12707 0.14101 Eigenvalues --- 0.15580 0.15761 0.15906 0.15953 0.15980 Eigenvalues --- 0.16003 0.16006 0.16023 0.16057 0.16163 Eigenvalues --- 0.16278 0.16487 0.19546 0.21961 0.22070 Eigenvalues --- 0.22948 0.23236 0.23440 0.23623 0.23727 Eigenvalues --- 0.23988 0.24531 0.24817 0.24943 0.24968 Eigenvalues --- 0.24991 0.25067 0.25885 0.26159 0.26534 Eigenvalues --- 0.27303 0.30065 0.32782 0.34116 0.34437 Eigenvalues --- 0.34739 0.34902 0.35091 0.35257 0.35306 Eigenvalues --- 0.35318 0.35399 0.35422 0.35524 0.35838 Eigenvalues --- 0.35987 0.36217 0.36828 0.37218 0.40211 Eigenvalues --- 0.40824 0.41179 0.41623 0.42223 0.42344 Eigenvalues --- 0.42857 0.43822 0.44852 0.45416 0.45608 Eigenvalues --- 0.46067 0.46323 0.46610 0.47320 0.48688 Eigenvalues --- 0.49475 0.50990 0.51649 0.52319 0.53659 Eigenvalues --- 0.53885 0.54316 0.54920 0.56152 0.57544 Eigenvalues --- 0.60935 0.67872 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.20654203D-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: 0.58377 0.41623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 -0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 -0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 -0.00000 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1.78357 -0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 -0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 -0.00000 0.00000 2.01270 A10 2.15006 -0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 -0.00000 0.00000 0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 -0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 -0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 -0.00000 0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.434634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321931 7.766812 2 9 0 -0.087923 7.408656 1.301269 3 9 0 3.020221 10.138242 4.855005 4 8 0 2.704730 5.902208 5.079787 5 1 0 1.752283 5.741563 5.042743 6 7 0 4.798115 6.207612 1.522619 7 7 0 4.794990 8.213653 2.572101 8 7 0 4.682139 7.206791 3.466500 9 7 0 1.889308 7.703744 8.785134 10 7 0 -0.107491 9.176162 15.968992 11 6 0 4.864967 7.562117 1.426301 12 6 0 4.673270 6.022841 2.822133 13 6 0 4.423028 7.484384 4.853060 14 6 0 2.922404 7.294601 5.179660 15 6 0 2.067508 8.088965 4.134093 16 6 0 1.310872 7.388528 3.191002 17 6 0 0.635113 8.094750 2.203939 18 6 0 0.636078 9.495122 2.176885 19 6 0 1.424520 10.148749 3.094396 20 6 0 2.149276 9.478705 4.037126 21 6 0 2.568815 7.821738 6.509326 22 6 0 2.207619 7.097619 7.634333 23 6 0 1.755043 5.482068 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307333 11.108846 26 6 0 1.214569 6.443266 12.210972 27 6 0 0.858155 6.919928 13.463300 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625472 9.153716 12.535278 30 6 0 0.982360 8.666773 11.287610 31 6 0 0.192112 8.774837 14.919733 32 1 0 4.975698 8.083843 0.485818 33 1 0 4.574554 5.080369 3.339562 34 1 0 1.290680 6.305729 3.159412 35 1 0 -0.025002 10.009505 1.480487 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580244 4.606229 10.008447 38 1 0 1.457934 5.391143 12.102086 39 1 0 0.812949 6.249773 14.315468 40 1 0 0.394866 10.205388 12.670901 41 1 0 1.036544 9.332353 10.432775 42 1 0 4.726212 8.511159 5.046799 43 1 0 4.998226 6.801691 5.483756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165372 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490454 4.579706 0.966610 0.000000 6 N 6.825047 5.036355 5.451198 4.138717 4.678202 7 N 6.491353 5.109391 3.473544 4.000057 4.633937 8 N 5.316065 5.242372 3.644629 2.866143 3.635312 9 N 2.607662 7.746273 4.759375 4.200005 4.227815 10 N 9.349078 14.773847 11.585719 11.713332 11.603368 11 C 7.237452 4.956844 4.668568 4.557399 5.107042 12 C 5.577827 5.186758 4.878695 2.997783 3.679999 13 C 4.261047 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568141 3.624030 2.372111 2.466231 2.536791 16 C 5.097075 2.351196 3.640290 2.778398 2.517198 17 C 6.406950 1.344737 4.110079 4.166660 3.852839 18 C 7.146658 2.375758 3.642810 5.061145 4.852655 19 C 6.761231 3.607062 2.376155 4.859405 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743438 4.198855 2.863884 2.960162 23 C 1.695355 8.524218 6.627046 4.441146 4.362795 24 C 2.562659 8.664910 6.085674 4.896483 4.851519 25 C 3.992852 9.902626 7.082598 6.353124 6.282920 26 C 4.685903 11.029509 8.427542 7.305280 7.222536 27 C 6.064242 12.208559 9.441124 8.644587 8.549491 28 C 6.765661 12.376111 9.300589 9.129698 9.033157 29 C 6.313939 11.391098 8.104980 8.395235 8.309667 30 C 5.004023 10.122024 6.906266 7.010453 6.938876 31 C 8.189925 13.689684 10.543046 10.554136 10.449393 32 H 8.270797 5.173113 5.209054 5.569684 6.053284 33 H 5.034800 5.595913 5.504053 2.683290 3.362026 34 H 4.796162 2.563140 4.533708 2.418720 2.019479 35 H 8.148223 2.607776 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297920 7.696406 5.218785 5.096743 38 H 4.397047 11.095841 8.803175 7.150411 7.074162 39 H 6.755710 13.096715 10.463871 9.433845 9.334026 40 H 7.149655 11.718503 8.245315 9.026507 8.941873 41 H 4.951693 9.399438 5.974609 6.572916 6.516019 42 H 4.899644 6.198419 2.365289 3.300621 4.063857 43 H 3.910644 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027829 0.000000 10 N 15.542682 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682847 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220841 3.145556 2.839049 4.670367 12.082113 16 C 4.042144 3.633586 3.387383 5.632784 12.980155 17 C 4.621263 4.177830 4.331391 6.711037 13.827422 18 C 5.344000 4.369773 4.823917 6.960500 13.815818 19 C 5.420718 3.921410 4.405185 6.211165 13.001854 20 C 4.902973 3.278180 3.450014 5.075593 12.147179 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793637 4.848299 1.339049 8.896438 23 C 8.473807 7.955702 6.835425 2.308516 7.765033 24 C 8.851340 7.979095 7.007622 1.343191 6.857522 25 C 10.271465 9.277569 8.367206 2.435494 5.387997 26 C 11.275559 10.433672 9.437838 3.712202 4.831074 27 C 12.594068 11.652924 10.707061 4.854162 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139569 10.841287 10.123724 4.214651 3.511144 30 C 10.768590 9.523738 8.774376 2.830613 4.833486 31 C 14.397520 13.189596 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332809 33 H 2.149870 3.233428 2.132923 6.614143 14.078337 34 H 3.871798 4.033026 3.522529 5.827653 13.201500 35 H 6.141549 5.258235 5.827231 7.895504 14.512686 36 H 6.190498 4.679800 4.163274 2.552633 9.714519 37 H 9.215661 8.868334 7.692967 3.344640 7.698105 38 H 11.124233 10.484424 9.394968 4.066495 5.632928 39 H 13.399265 12.554686 11.557967 5.818692 3.484983 40 H 12.635466 11.194367 10.587411 4.857032 3.491286 41 H 10.163873 8.784510 8.144775 2.468663 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962491 43 H 4.010435 3.242326 2.081667 4.623652 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928802 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561370 1.397330 17 C 4.333600 4.580577 4.662477 3.837559 2.403598 18 C 4.709924 5.363953 5.054302 4.368780 2.803022 19 C 4.616262 5.258480 4.379816 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512881 3.576745 2.564204 3.640616 23 C 8.805865 7.214434 5.637570 4.737175 5.882202 24 C 8.974113 7.621577 5.685969 4.788320 5.792147 25 C 10.329071 9.047309 7.004523 6.153258 7.062786 26 C 11.440558 10.014472 8.094257 7.285658 8.286845 27 C 12.702611 11.339943 9.336122 8.545186 9.479625 28 C 12.960242 11.781892 9.621982 8.829089 9.616354 29 C 11.996495 10.978717 8.730668 7.927000 8.590290 30 C 10.655531 9.606118 7.391866 6.553906 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968937 32 H 1.081188 3.130105 4.442702 5.183731 4.665566 33 H 3.147060 1.079690 2.844807 3.319394 3.996024 34 H 4.166260 3.411114 3.750904 2.778811 2.175637 35 H 5.468495 6.306128 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928523 2.194515 2.681607 37 H 9.652975 7.950894 6.553107 5.687347 6.846526 38 H 11.414614 9.841492 8.106900 7.327197 8.434379 39 H 13.574673 12.126431 10.202651 9.434217 10.421946 40 H 12.385867 11.523743 9.205899 8.424952 8.952880 41 H 9.945207 9.060934 6.783545 5.941728 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130248 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542244 5.740752 6.164536 5.525728 4.314264 23 C 6.508179 7.735127 8.336575 7.849855 6.698171 24 C 6.612402 7.739063 8.113007 7.461600 6.338290 25 C 7.918333 8.962672 9.218308 8.504517 7.448815 26 C 9.069876 10.158931 10.503874 9.843101 8.769226 27 C 10.292942 11.322684 11.578605 10.874752 9.852263 28 C 10.503490 11.427474 11.517360 10.734655 9.796933 29 C 9.534210 10.385474 10.364023 9.526742 8.639802 30 C 8.203469 9.108286 9.154856 8.337897 7.388535 31 C 11.863247 12.741672 12.770908 11.968503 11.079579 32 H 4.607866 4.668269 4.866592 4.866146 4.748272 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368263 8.600779 9.280414 8.862724 7.727968 38 H 9.133379 10.293680 10.771616 10.186973 9.068060 39 H 11.193679 12.252539 12.566175 11.894894 10.856154 40 H 9.931880 10.680346 10.520790 9.631866 8.840141 41 H 7.503132 8.331060 8.267199 7.393838 6.493375 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020210 4.728630 3.021567 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694874 4.225344 32 H 6.491875 7.728918 9.826776 9.943948 11.275267 33 H 4.646020 5.302522 6.694283 7.278474 8.728954 34 H 3.892793 4.636031 6.309651 6.641144 8.012297 35 H 6.066584 7.164740 9.292486 9.037006 10.084760 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198453 4.840961 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656050 3.408263 40 H 6.955058 6.189613 5.905330 4.627026 3.408371 41 H 4.474736 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877724 6.077381 5.886258 7.077731 43 H 2.827424 3.535540 5.251617 5.441952 6.763461 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422432 13.664696 13.867070 12.855294 11.531057 33 H 9.583783 10.940095 11.499402 10.805026 9.430675 34 H 9.052924 10.331235 10.679702 9.821425 8.469781 35 H 11.375320 12.406179 12.285674 11.106930 9.949743 36 H 6.241172 7.312081 7.304077 6.218297 4.922233 37 H 2.891286 4.220264 5.258069 5.289244 4.299039 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242159 9.398477 9.543312 8.561907 7.279311 43 H 7.726574 8.990400 9.393402 8.624207 7.300029 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921117 4.162407 0.000000 34 H 12.066835 4.887654 3.509671 0.000000 35 H 13.497588 5.450187 6.993458 4.274081 0.000000 36 H 8.620244 6.651822 5.424935 4.526843 5.885048 37 H 6.589760 10.691275 7.325621 7.062678 10.222441 38 H 4.581575 12.432337 9.305468 8.990877 11.676761 39 H 2.669555 14.558555 11.661376 11.166420 13.400541 40 H 2.672982 13.189436 11.437198 10.318829 11.200001 41 H 4.599639 10.771150 8.995030 7.882059 9.040403 42 H 10.867494 4.587744 3.835098 4.497670 6.126798 43 H 10.771708 5.159826 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589194 2.239280 0.000000 39 H 8.311656 4.673372 2.460144 0.000000 40 H 6.548557 6.312239 4.962924 4.304217 0.000000 41 H 4.120017 4.776181 4.300849 4.962620 2.486593 42 H 2.698285 7.054328 8.378139 10.311921 8.930727 43 H 3.401140 6.080747 7.637120 9.788784 9.188640 41 42 43 41 H 0.000000 42 H 6.580026 0.000000 43 H 6.825830 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406304 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747091879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297757350 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000018 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3001 2886. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000000016 -0.000000024 2 9 -0.000000570 -0.000000444 0.000000259 3 9 -0.000000769 0.000000240 -0.000000041 4 8 0.000000192 0.000000141 -0.000000075 5 1 0.000000195 -0.000000084 0.000000028 6 7 -0.000000290 0.000000636 -0.000000300 7 7 -0.000000625 0.000000635 -0.000000316 8 7 -0.000000273 0.000000602 -0.000000263 9 7 0.000000198 -0.000000055 -0.000000018 10 7 0.000000651 -0.000000604 0.000000257 11 6 -0.000000603 0.000000694 -0.000000277 12 6 -0.000000108 0.000000602 -0.000000317 13 6 -0.000000231 0.000000520 -0.000000261 14 6 -0.000000106 0.000000254 -0.000000104 15 6 -0.000000427 -0.000000042 0.000000020 16 6 -0.000000357 -0.000000134 0.000000100 17 6 -0.000000629 -0.000000271 0.000000174 18 6 -0.000000933 -0.000000273 0.000000227 19 6 -0.000001033 -0.000000195 0.000000057 20 6 -0.000000807 0.000000011 -0.000000026 21 6 -0.000000099 0.000000078 -0.000000077 22 6 0.000000180 0.000000025 0.000000029 23 6 0.000000757 -0.000000145 0.000000016 24 6 0.000000484 -0.000000149 0.000000067 25 6 0.000000526 -0.000000244 0.000000110 26 6 0.000000848 -0.000000276 0.000000085 27 6 0.000000873 -0.000000361 0.000000144 28 6 0.000000589 -0.000000432 0.000000191 29 6 0.000000271 -0.000000387 0.000000190 30 6 0.000000250 -0.000000309 0.000000124 31 6 0.000000611 -0.000000514 0.000000260 32 1 -0.000000824 0.000000694 -0.000000307 33 1 0.000000177 0.000000576 -0.000000283 34 1 -0.000000129 -0.000000155 0.000000086 35 1 -0.000001138 -0.000000460 0.000000284 36 1 -0.000000327 0.000000100 -0.000000031 37 1 0.000001016 -0.000000175 0.000000045 38 1 0.000001070 -0.000000215 0.000000057 39 1 0.000001121 -0.000000382 0.000000142 40 1 0.000000049 -0.000000447 0.000000223 41 1 0.000000001 -0.000000284 0.000000136 42 1 -0.000000413 0.000000595 -0.000000276 43 1 0.000000028 0.000000652 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000013 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 31 DE= -4.09D-12 DEPred=-4.43D-12 R= 9.23D-01 Trust test= 9.23D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00037 0.00247 0.00540 0.00600 0.00969 Eigenvalues --- 0.01228 0.01356 0.01515 0.01587 0.01794 Eigenvalues --- 0.01808 0.01828 0.01978 0.02024 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02159 0.02166 Eigenvalues --- 0.02170 0.02180 0.02195 0.02201 0.02202 Eigenvalues --- 0.02244 0.02321 0.02423 0.02454 0.02484 Eigenvalues --- 0.02573 0.03715 0.04643 0.05346 0.05499 Eigenvalues --- 0.05730 0.06140 0.06453 0.07252 0.07494 Eigenvalues --- 0.08204 0.08327 0.09353 0.12679 0.14103 Eigenvalues --- 0.15565 0.15799 0.15893 0.15934 0.15982 Eigenvalues --- 0.16003 0.16007 0.16025 0.16046 0.16165 Eigenvalues --- 0.16277 0.16455 0.19466 0.21947 0.22064 Eigenvalues --- 0.22939 0.23235 0.23376 0.23612 0.23706 Eigenvalues --- 0.23991 0.24530 0.24830 0.24946 0.24966 Eigenvalues --- 0.24988 0.25065 0.25884 0.26145 0.26504 Eigenvalues --- 0.27310 0.30113 0.32763 0.34130 0.34437 Eigenvalues --- 0.34743 0.34902 0.35071 0.35258 0.35303 Eigenvalues --- 0.35315 0.35400 0.35432 0.35515 0.35839 Eigenvalues --- 0.35988 0.36221 0.36880 0.37092 0.40174 Eigenvalues --- 0.40826 0.41206 0.41630 0.42245 0.42342 Eigenvalues --- 0.42884 0.43830 0.44838 0.45423 0.45570 Eigenvalues --- 0.46044 0.46328 0.46612 0.47279 0.48701 Eigenvalues --- 0.49395 0.50947 0.51617 0.52305 0.53591 Eigenvalues --- 0.53846 0.54345 0.54946 0.56165 0.57571 Eigenvalues --- 0.60831 0.67863 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.75137589D-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: 0.68281 0.31719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 -0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 0.00000 -0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 -0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 -0.00000 -0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 0.00000 -0.00000 2.05600 R20 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 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0.08104 D59 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D60 -0.06170 -0.00000 -0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 -0.00000 0.00000 -0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09890 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 -0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 -0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 -0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 -0.00000 0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 -0.00000 0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 -0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 -0.00000 0.00000 0.00000 0.01024 D75 0.00952 0.00000 -0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 -0.00000 0.00000 3.13319 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D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.284256D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189116 5.321930 7.766812 2 9 0 -0.087924 7.408652 1.301271 3 9 0 3.020219 10.138243 4.855005 4 8 0 2.704733 5.902208 5.079787 5 1 0 1.752286 5.741562 5.042743 6 7 0 4.798116 6.207614 1.522618 7 7 0 4.794989 8.213655 2.572100 8 7 0 4.682139 7.206793 3.466500 9 7 0 1.889309 7.703744 8.785134 10 7 0 -0.107490 9.176163 15.968991 11 6 0 4.864966 7.562120 1.426300 12 6 0 4.673271 6.022843 2.822132 13 6 0 4.423029 7.484386 4.853060 14 6 0 2.922406 7.294601 5.179660 15 6 0 2.067508 8.088964 4.134093 16 6 0 1.310872 7.388526 3.191003 17 6 0 0.635112 8.094747 2.203940 18 6 0 0.636075 9.495120 2.176887 19 6 0 1.424517 10.148747 3.094397 20 6 0 2.149274 9.478704 4.037126 21 6 0 2.568816 7.821738 6.509327 22 6 0 2.207620 7.097618 7.634334 23 6 0 1.755043 5.482068 9.397813 24 6 0 1.646193 6.824174 9.770738 25 6 0 1.277057 7.307333 11.108846 26 6 0 1.214561 6.443264 12.210970 27 6 0 0.858147 6.919927 13.463299 28 6 0 0.560222 8.279591 13.629672 29 6 0 0.625479 9.153718 12.535279 30 6 0 0.982367 8.666774 11.287612 31 6 0 0.192112 8.774838 14.919733 32 1 0 4.975696 8.083846 0.485817 33 1 0 4.574557 5.080371 3.339561 34 1 0 1.290681 6.305727 3.159413 35 1 0 -0.025006 10.009501 1.480489 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580244 4.606229 10.008447 38 1 0 1.457919 5.391140 12.102084 39 1 0 0.812935 6.249771 14.315465 40 1 0 0.394880 10.205391 12.670902 41 1 0 1.036557 9.332355 10.432777 42 1 0 4.726212 8.511161 5.046799 43 1 0 4.998228 6.801694 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165370 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790602 4.490454 4.579706 0.966610 0.000000 6 N 6.825047 5.036355 5.451198 4.138717 4.678201 7 N 6.491354 5.109391 3.473543 4.000057 4.633937 8 N 5.316066 5.242372 3.644629 2.866143 3.635312 9 N 2.607662 7.746272 4.759375 4.200005 4.227815 10 N 9.349078 14.773845 11.585718 11.713332 11.603368 11 C 7.237452 4.956844 4.668567 4.557399 5.107042 12 C 5.577828 5.186759 4.878695 2.997783 3.679999 13 C 4.261048 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568141 3.624030 2.372111 2.466231 2.536791 16 C 5.097073 2.351196 3.640290 2.778398 2.517197 17 C 6.406948 1.344737 4.110079 4.166660 3.852839 18 C 7.146657 2.375758 3.642810 5.061145 4.852655 19 C 6.761230 3.607062 2.376155 4.859405 4.829780 20 C 5.584882 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672962 22 C 1.780719 6.743437 4.198855 2.863884 2.960162 23 C 1.695355 8.524216 6.627046 4.441146 4.362795 24 C 2.562659 8.664908 6.085674 4.896483 4.851519 25 C 3.992852 9.902624 7.082598 6.353124 6.282920 26 C 4.685903 11.029504 8.427544 7.305280 7.222535 27 C 6.064242 12.208555 9.441125 8.644588 8.549490 28 C 6.765661 12.376109 9.300589 9.129699 9.033158 29 C 6.313940 11.391099 8.104978 8.395235 8.309669 30 C 5.004023 10.122025 6.906265 7.010453 6.938878 31 C 8.189925 13.689682 10.543046 10.554137 10.449394 32 H 8.270797 5.173113 5.209053 5.569684 6.053284 33 H 5.034802 5.595914 5.504053 2.683290 3.362026 34 H 4.796161 2.563140 4.533708 2.418720 2.019478 35 H 8.148221 2.607775 4.547233 6.105430 5.836414 36 H 3.770852 6.150750 2.215703 3.379575 3.633197 37 H 2.430613 9.297917 7.696406 5.218785 5.096743 38 H 4.397047 11.095835 8.803177 7.150412 7.074160 39 H 6.755711 13.096710 10.463872 9.433846 9.334025 40 H 7.149656 11.718505 8.245312 9.026507 8.941875 41 H 4.951694 9.399441 5.974606 6.572916 6.516021 42 H 4.899645 6.198419 2.365289 3.300621 4.063857 43 H 3.910647 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220841 3.145556 2.839050 4.670367 12.082112 16 C 4.042144 3.633586 3.387384 5.632784 12.980154 17 C 4.621263 4.177830 4.331392 6.711036 13.827420 18 C 5.344000 4.369773 4.823917 6.960499 13.815816 19 C 5.420718 3.921410 4.405185 6.211164 13.001852 20 C 4.902973 3.278179 3.450014 5.075592 12.147177 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697451 5.793637 4.848299 1.339048 8.896438 23 C 8.473807 7.955703 6.835426 2.308516 7.765034 24 C 8.851341 7.979095 7.007623 1.343191 6.857522 25 C 10.271466 9.277570 8.367207 2.435494 5.387997 26 C 11.275561 10.433675 9.437841 3.712203 4.831074 27 C 12.594070 11.652925 10.707063 4.854162 3.507357 28 C 12.993597 11.840924 11.019581 5.056443 2.592701 29 C 12.139568 10.841285 10.123723 4.214650 3.511144 30 C 10.768589 9.523736 8.774375 2.830612 4.833486 31 C 14.397521 13.189596 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332808 33 H 2.149870 3.233428 2.132923 6.614144 14.078337 34 H 3.871798 4.033026 3.522529 5.827653 13.201499 35 H 6.141549 5.258235 5.827232 7.895502 14.512683 36 H 6.190497 4.679800 4.163274 2.552633 9.714518 37 H 9.215662 8.868335 7.692968 3.344640 7.698107 38 H 11.124237 10.484428 9.394973 4.066497 5.632928 39 H 13.399268 12.554689 11.557971 5.818693 3.484983 40 H 12.635464 11.194364 10.587408 4.857032 3.491286 41 H 10.163871 8.784506 8.144772 2.468662 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962491 43 H 4.010435 3.242326 2.081667 4.623653 11.901539 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928802 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561370 1.397330 17 C 4.333600 4.580577 4.662477 3.837559 2.403598 18 C 4.709925 5.363954 5.054302 4.368780 2.803022 19 C 4.616262 5.258480 4.379816 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512881 3.576746 2.564204 3.640615 23 C 8.805866 7.214435 5.637572 4.737175 5.882201 24 C 8.974113 7.621578 5.685970 4.788321 5.792146 25 C 10.329071 9.047310 7.004524 6.153258 7.062785 26 C 11.440560 10.014475 8.094260 7.285659 8.286844 27 C 12.702612 11.339945 9.336124 8.545187 9.479624 28 C 12.960242 11.781892 9.621982 8.829089 9.616354 29 C 11.996493 10.978716 8.730667 7.926999 8.590289 30 C 10.655529 9.606117 7.391864 6.553906 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968936 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166260 3.411114 3.750904 2.778811 2.175637 35 H 5.468495 6.306129 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928523 2.194515 2.681607 37 H 9.652975 7.950895 6.553108 5.687348 6.846525 38 H 11.414618 9.841496 8.106905 7.327199 8.434378 39 H 13.574675 12.126434 10.202655 9.434218 10.421944 40 H 12.385865 11.523741 9.205896 8.424951 8.952880 41 H 9.945204 9.060931 6.783541 5.941726 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542243 5.740751 6.164535 5.525727 4.314264 23 C 6.508177 7.735125 8.336573 7.849854 6.698170 24 C 6.612401 7.739061 8.113005 7.461599 6.338290 25 C 7.918332 8.962671 9.218306 8.504515 7.448814 26 C 9.069873 10.158927 10.503870 9.843099 8.769225 27 C 10.292940 11.322681 11.578602 10.874750 9.852262 28 C 10.503489 11.427472 11.517358 10.734653 9.796932 29 C 9.534210 10.385474 10.364022 9.526741 8.639801 30 C 8.203469 9.108287 9.154856 8.337896 7.388534 31 C 11.863246 12.741670 12.770906 11.968502 11.079577 32 H 4.607866 4.668269 4.866592 4.866146 4.748272 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368262 8.600777 9.280412 8.862722 7.727967 38 H 9.133375 10.293676 10.771612 10.186971 9.068059 39 H 11.193675 12.252534 12.566171 11.894891 10.856153 40 H 9.931881 10.680348 10.520790 9.631865 8.840139 41 H 7.503134 8.331062 8.267201 7.393838 6.493374 42 H 4.045841 4.999235 5.092523 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020210 4.728630 3.021567 2.507216 1.401855 27 C 7.217851 5.985774 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470149 5.545266 4.959901 3.756504 2.422478 30 C 5.105185 4.160521 3.782951 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694874 4.225344 32 H 6.491875 7.728918 9.826776 9.943948 11.275267 33 H 4.646020 5.302523 6.694284 7.278475 8.728955 34 H 3.892793 4.636031 6.309650 6.641143 8.012296 35 H 6.066583 7.164739 9.292484 9.037004 10.084758 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198454 4.840962 2.722064 2.743029 2.165878 39 H 8.154140 6.877609 5.065593 4.656051 3.408263 40 H 6.955057 6.189613 5.905331 4.627026 3.408371 41 H 4.474734 3.767854 4.051183 2.664756 2.148400 42 H 2.696043 3.877724 6.077383 5.886259 7.077732 43 H 2.827424 3.535541 5.251620 5.441954 6.763463 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422433 13.664697 13.867070 12.855292 11.531056 33 H 9.583786 10.940097 11.499403 10.805026 9.430674 34 H 9.052922 10.331233 10.679701 9.821426 8.469782 35 H 11.375315 12.406174 12.285672 11.106929 9.949743 36 H 6.241173 7.312082 7.304076 6.218296 4.922232 37 H 2.891286 4.220264 5.258070 5.289245 4.299040 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242162 9.398480 9.543312 8.561905 7.279309 43 H 7.726579 8.990404 9.393403 8.624206 7.300028 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066834 4.887653 3.509671 0.000000 35 H 13.497586 5.450187 6.993458 4.274080 0.000000 36 H 8.620244 6.651822 5.424935 4.526843 5.885048 37 H 6.589761 10.691276 7.325623 7.062676 10.222438 38 H 4.581575 12.432340 9.305472 8.990873 11.676755 39 H 2.669555 14.558557 11.661379 11.166417 13.400535 40 H 2.672982 13.189433 11.437196 10.318831 11.200002 41 H 4.599639 10.771147 8.995028 7.882061 9.040405 42 H 10.867494 4.587744 3.835098 4.497670 6.126799 43 H 10.771709 5.159826 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589196 2.239278 0.000000 39 H 8.311657 4.673372 2.460144 0.000000 40 H 6.548555 6.312240 4.962924 4.304217 0.000000 41 H 4.120014 4.776183 4.300850 4.962620 2.486593 42 H 2.698284 7.054329 8.378145 10.311925 8.930723 43 H 3.401140 6.080749 7.637128 9.788789 9.188637 41 42 43 41 H 0.000000 42 H 6.580021 0.000000 43 H 6.825826 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406304 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747251120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297916620 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2485 1707. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 4 cycles NFock= 4 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 0.000000606 -0.000000007 -0.000000022 2 9 -0.000000581 -0.000000456 0.000000246 3 9 -0.000000792 0.000000221 -0.000000057 4 8 0.000000180 0.000000135 -0.000000077 5 1 0.000000207 -0.000000076 0.000000028 6 7 -0.000000286 0.000000637 -0.000000303 7 7 -0.000000622 0.000000637 -0.000000298 8 7 -0.000000281 0.000000602 -0.000000272 9 7 0.000000182 -0.000000084 0.000000034 10 7 0.000000648 -0.000000603 0.000000262 11 6 -0.000000604 0.000000680 -0.000000288 12 6 -0.000000109 0.000000605 -0.000000305 13 6 -0.000000214 0.000000530 -0.000000257 14 6 -0.000000126 0.000000208 -0.000000093 15 6 -0.000000410 -0.000000005 0.000000030 16 6 -0.000000365 -0.000000158 0.000000092 17 6 -0.000000642 -0.000000303 0.000000172 18 6 -0.000000951 -0.000000289 0.000000193 19 6 -0.000000998 -0.000000136 0.000000109 20 6 -0.000000767 0.000000019 -0.000000001 21 6 -0.000000099 0.000000086 -0.000000052 22 6 0.000000191 0.000000010 0.000000001 23 6 0.000000754 -0.000000112 0.000000022 24 6 0.000000488 -0.000000145 0.000000058 25 6 0.000000531 -0.000000244 0.000000096 26 6 0.000000854 -0.000000263 0.000000067 27 6 0.000000888 -0.000000395 0.000000133 28 6 0.000000596 -0.000000438 0.000000160 29 6 0.000000271 -0.000000377 0.000000152 30 6 0.000000248 -0.000000330 0.000000129 31 6 0.000000599 -0.000000496 0.000000303 32 1 -0.000000824 0.000000697 -0.000000309 33 1 0.000000174 0.000000579 -0.000000288 34 1 -0.000000128 -0.000000162 0.000000086 35 1 -0.000001152 -0.000000446 0.000000264 36 1 -0.000000327 0.000000100 -0.000000033 37 1 0.000001020 -0.000000158 0.000000033 38 1 0.000001076 -0.000000206 0.000000061 39 1 0.000001127 -0.000000379 0.000000150 40 1 0.000000039 -0.000000447 0.000000228 41 1 -0.000000009 -0.000000288 0.000000143 42 1 -0.000000415 0.000000598 -0.000000276 43 1 0.000000022 0.000000654 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001152 RMS 0.000000426 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 0.000000009 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 32 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00040 0.00192 0.00549 0.00610 0.00978 Eigenvalues --- 0.01256 0.01357 0.01513 0.01588 0.01795 Eigenvalues --- 0.01810 0.01828 0.01985 0.02025 0.02057 Eigenvalues --- 0.02062 0.02123 0.02128 0.02160 0.02166 Eigenvalues --- 0.02171 0.02179 0.02195 0.02201 0.02202 Eigenvalues --- 0.02246 0.02322 0.02425 0.02454 0.02484 Eigenvalues --- 0.02572 0.03732 0.04650 0.05348 0.05503 Eigenvalues --- 0.05734 0.06131 0.06453 0.07269 0.07521 Eigenvalues --- 0.08204 0.08321 0.09363 0.12672 0.14102 Eigenvalues --- 0.15564 0.15810 0.15891 0.15948 0.15977 Eigenvalues --- 0.16001 0.16008 0.16028 0.16035 0.16163 Eigenvalues --- 0.16279 0.16403 0.19533 0.22053 0.22075 Eigenvalues --- 0.22948 0.23244 0.23420 0.23600 0.23732 Eigenvalues --- 0.23992 0.24532 0.24834 0.24943 0.24974 Eigenvalues --- 0.24990 0.25063 0.25883 0.26157 0.26527 Eigenvalues --- 0.27328 0.30175 0.32747 0.34139 0.34437 Eigenvalues --- 0.34748 0.34903 0.35061 0.35260 0.35302 Eigenvalues --- 0.35313 0.35401 0.35440 0.35518 0.35839 Eigenvalues --- 0.35992 0.36229 0.36894 0.37175 0.40234 Eigenvalues --- 0.40833 0.41185 0.41642 0.42252 0.42340 Eigenvalues --- 0.42920 0.43839 0.44824 0.45431 0.45606 Eigenvalues --- 0.46015 0.46314 0.46621 0.47279 0.48710 Eigenvalues --- 0.49325 0.50884 0.51616 0.52302 0.53411 Eigenvalues --- 0.53884 0.54341 0.54922 0.56177 0.57647 Eigenvalues --- 0.60814 0.67846 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.57652099D-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= 4.00528667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 -0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 -0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 -0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 -0.00000 0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A33 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A43 2.22461 0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 -0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 1.19988 -0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 -0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 -0.00000 -0.00000 -2.23839 D44 1.01715 0.00000 0.00000 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-3.10667 0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09890 0.00000 0.00000 -0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00000 -0.00000 -2.98193 D67 -0.04125 0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 0.00000 0.00000 3.03329 D69 3.03326 -0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 0.00001 0.00001 -3.11036 D78 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96910 0.00000 0.00000 0.00005 0.00005 -2.96905 D80 0.17057 0.00000 0.00000 0.00005 0.00005 0.17061 D81 0.19127 0.00000 0.00000 0.00005 0.00005 0.19132 D82 -2.95226 0.00000 0.00000 0.00005 0.00005 -2.95221 D83 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00001 0.00001 0.02007 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00001 0.00001 -3.11959 D87 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.164086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189106 5.321932 7.766811 2 9 0 -0.087917 7.408679 1.301261 3 9 0 3.020235 10.138241 4.855008 4 8 0 2.704714 5.902209 5.079785 5 1 0 1.752266 5.741571 5.042742 6 7 0 4.798105 6.207600 1.522620 7 7 0 4.794996 8.213640 2.572104 8 7 0 4.682136 7.206779 3.466503 9 7 0 1.889307 7.703746 8.785134 10 7 0 -0.107494 9.176155 15.968995 11 6 0 4.864968 7.562105 1.426303 12 6 0 4.673258 6.022829 2.822134 13 6 0 4.423025 7.484373 4.853062 14 6 0 2.922399 7.294600 5.179659 15 6 0 2.067511 8.088971 4.134091 16 6 0 1.310873 7.388540 3.190997 17 6 0 0.635121 8.094768 2.203933 18 6 0 0.636097 9.495140 2.176880 19 6 0 1.424541 10.148760 3.094393 20 6 0 2.149289 9.478711 4.037126 21 6 0 2.568812 7.821739 6.509326 22 6 0 2.207614 7.097620 7.634333 23 6 0 1.755038 5.482070 9.397814 24 6 0 1.646193 6.824177 9.770738 25 6 0 1.277058 7.307335 11.108847 26 6 0 1.214619 6.443275 12.210981 27 6 0 0.858204 6.919935 13.463311 28 6 0 0.560222 8.279587 13.629674 29 6 0 0.625424 9.153706 12.535271 30 6 0 0.982313 8.666765 11.287603 31 6 0 0.192110 8.774832 14.919736 32 1 0 4.975703 8.083830 0.485821 33 1 0 4.574534 5.080357 3.339562 34 1 0 1.290673 6.305741 3.159407 35 1 0 -0.024975 10.009527 1.480478 36 1 0 2.581955 8.898449 6.638309 37 1 0 1.580235 4.606232 10.008448 38 1 0 1.458026 5.391161 12.102102 39 1 0 0.813037 6.249786 14.315486 40 1 0 0.394780 10.205370 12.670887 41 1 0 1.036461 9.332339 10.432761 42 1 0 4.726215 8.511145 5.046802 43 1 0 4.998216 6.801676 5.483759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165381 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790605 4.490458 4.579706 0.966610 0.000000 6 N 6.825042 5.036348 5.451199 4.138716 4.678202 7 N 6.491350 5.109387 3.473546 4.000057 4.633938 8 N 5.316060 5.242369 3.644631 2.866143 3.635313 9 N 2.607662 7.746279 4.759375 4.200004 4.227814 10 N 9.349076 14.773854 11.585724 11.713331 11.603364 11 C 7.237448 4.956838 4.668569 4.557398 5.107043 12 C 5.577822 5.186754 4.878696 2.997782 3.680000 13 C 4.261042 5.741917 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863786 1.412839 1.949322 15 C 4.568145 3.624030 2.372111 2.466231 2.536793 16 C 5.097081 2.351196 3.640290 2.778398 2.517200 17 C 6.406958 1.344737 4.110080 4.166660 3.852842 18 C 7.146666 2.375758 3.642810 5.061145 4.852657 19 C 6.761237 3.607062 2.376156 4.859405 4.829781 20 C 5.584886 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861124 2.882141 2.397217 2.672960 22 C 1.780719 6.743443 4.198854 2.863884 2.960161 23 C 1.695356 8.524229 6.627046 4.441146 4.362797 24 C 2.562659 8.664919 6.085673 4.896482 4.851518 25 C 3.992852 9.902635 7.082598 6.353123 6.282919 26 C 4.685903 11.029534 8.427536 7.305278 7.222541 27 C 6.064241 12.208582 9.441120 8.644586 8.549495 28 C 6.765659 12.376120 9.300592 9.129697 9.033155 29 C 6.313938 11.391091 8.104990 8.395234 8.309659 30 C 5.004022 10.122016 6.906276 7.010452 6.938867 31 C 8.189923 13.689692 10.543051 10.554135 10.449390 32 H 8.270794 5.173105 5.209056 5.569683 6.053285 33 H 5.034795 5.595910 5.504054 2.683290 3.362027 34 H 4.796168 2.563141 4.533708 2.418719 2.019482 35 H 8.148233 2.607776 4.547233 6.105431 5.836418 36 H 3.770852 6.150750 2.215702 3.379574 3.633194 37 H 2.430614 9.297933 7.696406 5.218786 5.096746 38 H 4.397047 11.095877 8.803161 7.150408 7.074173 39 H 6.755710 13.096748 10.463863 9.433844 9.334034 40 H 7.149654 11.718485 8.245331 9.026507 8.941861 41 H 4.951692 9.399415 5.974627 6.572915 6.516003 42 H 4.899638 6.198417 2.365289 3.300621 4.063857 43 H 3.910636 6.612904 3.929428 2.496475 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965153 6.877846 6.027828 0.000000 10 N 15.542682 14.298165 13.532601 7.600201 0.000000 11 C 1.359570 1.319944 2.078966 7.938955 15.453815 12 C 1.318508 2.208390 1.347971 6.792145 14.340118 13 C 3.586457 2.423420 1.437618 4.682845 12.122363 14 C 4.251326 3.339251 2.457497 3.772814 11.363549 15 C 4.220839 3.145555 2.839049 4.670370 12.082117 16 C 4.042140 3.633584 3.387382 5.632789 12.980160 17 C 4.621258 4.177826 4.331389 6.711043 13.827430 18 C 5.343995 4.369769 4.823914 6.960507 13.815828 19 C 5.420715 3.921408 4.405184 6.211170 13.001864 20 C 4.902972 3.278179 3.450014 5.075596 12.147185 21 C 5.695825 4.539956 3.755408 2.378014 9.923829 22 C 6.697448 5.793635 4.848297 1.339049 8.896438 23 C 8.473802 7.955698 6.835421 2.308517 7.765031 24 C 8.851337 7.979092 7.007619 1.343191 6.857521 25 C 10.271462 9.277568 8.367204 2.435495 5.387996 26 C 11.275548 10.433660 9.437824 3.712199 4.831074 27 C 12.594059 11.652914 10.707049 4.854160 3.507357 28 C 12.993596 11.840925 11.019580 5.056444 2.592701 29 C 12.139575 10.841299 10.123734 4.214654 3.511144 30 C 10.768595 9.523749 8.774387 2.830617 4.833486 31 C 14.397520 13.189599 12.401438 6.454537 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332812 33 H 2.149869 3.233428 2.132923 6.614141 14.078335 34 H 3.871793 4.033024 3.522527 5.827657 13.201503 35 H 6.141542 5.258230 5.827228 7.895512 14.512699 36 H 6.190498 4.679802 4.163276 2.552632 9.714522 37 H 9.215657 8.868331 7.692963 3.344640 7.698100 38 H 11.124214 10.484399 9.394942 4.066489 5.632929 39 H 13.399252 12.554670 11.557949 5.818689 3.484982 40 H 12.635478 11.194388 10.587430 4.857038 3.491285 41 H 10.163886 8.784532 8.144796 2.468671 5.655343 42 H 4.210861 2.493466 2.049552 4.761834 11.962494 43 H 4.010435 3.242326 2.081667 4.623648 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928800 3.574925 2.535923 1.566867 0.000000 16 C 3.971884 3.647857 3.529467 2.561370 1.397330 17 C 4.333594 4.580573 4.662476 3.837559 2.403598 18 C 4.709919 5.363950 5.054301 4.368780 2.803022 19 C 4.616259 5.258478 4.379815 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610873 2.509010 1.473402 2.442224 22 C 6.768819 5.512879 3.576743 2.564204 3.640618 23 C 8.805861 7.214429 5.637565 4.737175 5.882207 24 C 8.974110 7.621573 5.685965 4.788320 5.792150 25 C 10.329069 9.047306 7.004520 6.153258 7.062790 26 C 11.440547 10.014460 8.094240 7.285654 8.286851 27 C 12.702602 11.339933 9.336108 8.545183 9.479631 28 C 12.960242 11.781890 9.621981 8.829090 9.616358 29 C 11.996503 10.978724 8.730680 7.927004 8.590291 30 C 10.655539 9.606125 7.391878 6.553911 7.258391 31 C 14.331051 13.191140 10.995628 10.223241 10.968941 32 H 1.081188 3.130105 4.442702 5.183731 4.665564 33 H 3.147059 1.079690 2.844807 3.319394 3.996023 34 H 4.166256 3.411110 3.750902 2.778811 2.175637 35 H 5.468488 6.306124 6.126617 5.453603 3.886991 36 H 5.844910 5.215931 2.928525 2.194515 2.681607 37 H 9.652972 7.950889 6.553102 5.687348 6.846531 38 H 11.414593 9.841470 8.106870 7.327188 8.434385 39 H 13.574658 12.126415 10.202631 9.434212 10.421953 40 H 12.385884 11.523756 9.205921 8.424959 8.952880 41 H 9.945224 9.060949 6.783571 5.941736 6.502482 42 H 3.745390 3.338214 1.087990 2.179768 2.842531 43 H 4.130249 2.792212 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575105 4.727591 5.030482 4.287908 3.005550 22 C 4.542248 5.740757 6.164541 5.525732 4.314267 23 C 6.508186 7.735137 8.336585 7.849863 6.698175 24 C 6.612408 7.739071 8.113016 7.461606 6.338294 25 C 7.918339 8.962681 9.218317 8.504524 7.448819 26 C 9.069890 10.158950 10.503893 9.843113 8.769230 27 C 10.292955 11.322703 11.578624 10.874764 9.852269 28 C 10.503495 11.427481 11.517370 10.734663 9.796939 29 C 9.534207 10.385471 10.364023 9.526746 8.639807 30 C 8.203465 9.108282 9.154854 8.337899 7.388539 31 C 11.863252 12.741680 12.770918 11.968513 11.079585 32 H 4.607862 4.668263 4.866585 4.866142 4.748271 33 H 4.000159 5.088743 6.029380 5.972543 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932204 2.700011 37 H 7.368272 8.600790 9.280424 8.862732 7.727972 38 H 9.133398 10.293708 10.771641 10.186986 9.068062 39 H 11.193696 12.252564 12.566200 11.894909 10.856160 40 H 9.931872 10.680335 10.520782 9.631867 8.840146 41 H 7.503119 8.331043 8.267187 7.393835 6.493378 42 H 4.045840 4.999232 5.092520 4.170699 2.931924 43 H 4.381514 5.609451 6.100679 5.448229 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533152 2.225801 1.397201 0.000000 25 C 4.805084 3.603077 2.547094 1.469775 0.000000 26 C 6.020205 4.728627 3.021569 2.507215 1.401855 27 C 7.217848 5.985771 4.404546 3.776928 2.422605 28 C 7.412382 6.328906 5.211748 4.264849 2.795299 29 C 6.470155 5.545269 4.959897 3.756503 2.422478 30 C 5.105191 4.160524 3.782947 2.477246 1.402454 31 C 8.791592 7.742893 6.616392 5.694874 4.225344 32 H 6.491875 7.728917 9.826773 9.943946 11.275265 33 H 4.646020 5.302520 6.694277 7.278469 8.728950 34 H 3.892794 4.636034 6.309658 6.641149 8.012301 35 H 6.066586 7.164747 9.292499 9.037017 10.084772 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498148 1.081907 2.231621 2.932363 38 H 6.198443 4.840955 2.722068 2.743027 2.165878 39 H 8.154134 6.877606 5.065594 4.656050 3.408263 40 H 6.955067 6.189617 5.905326 4.627026 3.408371 41 H 4.474746 3.767860 4.051178 2.664756 2.148400 42 H 2.696043 3.877721 6.077376 5.886253 7.077728 43 H 2.827423 3.535536 5.251608 5.441945 6.763455 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422422 13.664688 13.867071 12.855303 11.531066 33 H 9.583770 10.940084 11.499399 10.805031 9.430680 34 H 9.052938 10.331248 10.679705 9.821419 8.469775 35 H 11.375344 12.406203 12.285687 11.106930 9.949741 36 H 6.241167 7.312078 7.304079 6.218306 4.922242 37 H 2.891289 4.220264 5.258064 5.289236 4.299031 38 H 1.085378 2.133032 3.388589 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877590 3.399315 2.149746 1.084747 42 H 8.242139 9.398461 9.543312 8.561924 7.279328 43 H 7.726551 8.990380 9.393399 8.624221 7.300044 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921115 4.162406 0.000000 34 H 12.066838 4.887649 3.509668 0.000000 35 H 13.497601 5.450178 6.993455 4.274081 0.000000 36 H 8.620247 6.651823 5.424936 4.526843 5.885049 37 H 6.589754 10.691273 7.325617 7.062686 10.222454 38 H 4.581575 12.432317 9.305446 8.990898 11.676793 39 H 2.669555 14.558542 11.661360 11.166439 13.400572 40 H 2.672982 13.189452 11.437208 10.318817 11.199992 41 H 4.599640 10.771166 8.995042 7.882043 9.040387 42 H 10.867495 4.587744 3.835099 4.497668 6.126796 43 H 10.771707 5.159827 2.782089 4.403912 7.179765 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589182 2.239294 0.000000 39 H 8.311650 4.673375 2.460145 0.000000 40 H 6.548570 6.312229 4.962925 4.304217 0.000000 41 H 4.120033 4.776172 4.300849 4.962620 2.486593 42 H 2.698287 7.054322 8.378104 10.311896 8.930756 43 H 3.401142 6.080738 7.637078 9.788754 9.188666 41 42 43 41 H 0.000000 42 H 6.580061 0.000000 43 H 6.825862 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406309 0.0578807 0.0550390 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746877854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297543004 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000044 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3048 2899. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3180 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000583 -0.000000008 0.000000030 2 9 -0.000000568 -0.000000457 0.000000235 3 9 -0.000000815 0.000000204 -0.000000087 4 8 0.000000201 0.000000116 -0.000000103 5 1 0.000000189 -0.000000084 0.000000036 6 7 -0.000000271 0.000000648 -0.000000370 7 7 -0.000000615 0.000000632 -0.000000293 8 7 -0.000000344 0.000000579 -0.000000343 9 7 0.000000197 -0.000000069 -0.000000035 10 7 0.000000655 -0.000000599 0.000000259 11 6 -0.000000604 0.000000703 -0.000000280 12 6 -0.000000078 0.000000628 -0.000000217 13 6 -0.000000242 0.000000468 -0.000000209 14 6 -0.000000075 0.000000374 -0.000000129 15 6 -0.000000388 -0.000000192 0.000000102 16 6 -0.000000365 -0.000000092 0.000000052 17 6 -0.000000640 -0.000000310 0.000000191 18 6 -0.000000941 -0.000000288 0.000000217 19 6 -0.000001009 -0.000000131 0.000000068 20 6 -0.000000736 0.000000100 0.000000041 21 6 -0.000000147 0.000000027 -0.000000097 22 6 0.000000193 0.000000050 0.000000076 23 6 0.000000780 -0.000000073 -0.000000042 24 6 0.000000461 -0.000000199 0.000000145 25 6 0.000000532 -0.000000228 0.000000080 26 6 0.000000855 -0.000000261 0.000000026 27 6 0.000000849 -0.000000319 0.000000168 28 6 0.000000614 -0.000000469 0.000000132 29 6 0.000000271 -0.000000374 0.000000225 30 6 0.000000270 -0.000000378 0.000000111 31 6 0.000000595 -0.000000512 0.000000281 32 1 -0.000000824 0.000000698 -0.000000323 33 1 0.000000158 0.000000577 -0.000000264 34 1 -0.000000140 -0.000000169 0.000000090 35 1 -0.000001171 -0.000000458 0.000000274 36 1 -0.000000326 0.000000111 -0.000000045 37 1 0.000001023 -0.000000176 0.000000038 38 1 0.000001057 -0.000000221 0.000000056 39 1 0.000001114 -0.000000379 0.000000139 40 1 0.000000055 -0.000000451 0.000000228 41 1 0.000000007 -0.000000275 0.000000135 42 1 -0.000000394 0.000000603 -0.000000290 43 1 0.000000037 0.000000656 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000427 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 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 33 DE= -2.68D-11 DEPred=-2.16D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00048 0.00231 0.00529 0.00598 0.00963 Eigenvalues --- 0.01214 0.01354 0.01514 0.01588 0.01795 Eigenvalues --- 0.01813 0.01828 0.01975 0.02024 0.02056 Eigenvalues --- 0.02062 0.02123 0.02128 0.02163 0.02166 Eigenvalues --- 0.02172 0.02176 0.02195 0.02200 0.02201 Eigenvalues --- 0.02250 0.02323 0.02424 0.02453 0.02484 Eigenvalues --- 0.02570 0.03721 0.04643 0.05336 0.05502 Eigenvalues --- 0.05733 0.06135 0.06450 0.07268 0.07491 Eigenvalues --- 0.08204 0.08312 0.09350 0.12654 0.14105 Eigenvalues --- 0.15481 0.15786 0.15889 0.15928 0.15982 Eigenvalues --- 0.16002 0.16008 0.16026 0.16034 0.16162 Eigenvalues --- 0.16256 0.16404 0.19436 0.22003 0.22063 Eigenvalues --- 0.22940 0.23237 0.23363 0.23597 0.23707 Eigenvalues --- 0.23989 0.24529 0.24824 0.24946 0.24962 Eigenvalues --- 0.24996 0.25043 0.25876 0.26105 0.26495 Eigenvalues --- 0.27333 0.30213 0.32733 0.34118 0.34434 Eigenvalues --- 0.34753 0.34904 0.35049 0.35263 0.35300 Eigenvalues --- 0.35315 0.35401 0.35444 0.35515 0.35834 Eigenvalues --- 0.35994 0.36225 0.36895 0.37113 0.40122 Eigenvalues --- 0.40853 0.41219 0.41649 0.42273 0.42336 Eigenvalues --- 0.42880 0.43838 0.44823 0.45421 0.45544 Eigenvalues --- 0.45965 0.46287 0.46601 0.47246 0.48722 Eigenvalues --- 0.49175 0.50756 0.51590 0.52293 0.53393 Eigenvalues --- 0.53889 0.54357 0.54886 0.56183 0.57679 Eigenvalues --- 0.60741 0.67857 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.14714247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20763 0.79237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 -0.00000 0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 -0.00000 0.00000 -0.00000 2.57895 R5 1.82663 0.00000 -0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 -0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04451 0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 0.00000 2.65025 R38 2.62023 0.00000 -0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 -0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 0.00000 -0.00000 2.64970 R43 2.70240 0.00000 -0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R46 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 -0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 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3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D60 -0.06170 -0.00000 -0.00000 -0.00000 -0.00000 -0.06170 D61 0.07475 -0.00000 -0.00000 -0.00000 -0.00000 0.07475 D62 -3.12689 -0.00000 -0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09890 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98193 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 -0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 -0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 0.00000 -0.00000 0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 -0.00000 0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 -0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 -0.00000 0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 0.00000 0.00000 0.01024 D75 0.00952 0.00000 -0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 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-0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 -0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.113799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321931 7.766812 2 9 0 -0.087922 7.408658 1.301269 3 9 0 3.020222 10.138242 4.855005 4 8 0 2.704729 5.902208 5.079787 5 1 0 1.752281 5.741563 5.042743 6 7 0 4.798114 6.207611 1.522619 7 7 0 4.794991 8.213652 2.572101 8 7 0 4.682138 7.206790 3.466501 9 7 0 1.889308 7.703744 8.785134 10 7 0 -0.107491 9.176162 15.968992 11 6 0 4.864967 7.562117 1.426301 12 6 0 4.673268 6.022840 2.822133 13 6 0 4.423028 7.484383 4.853060 14 6 0 2.922404 7.294600 5.179660 15 6 0 2.067509 8.088966 4.134093 16 6 0 1.310872 7.388529 3.191001 17 6 0 0.635114 8.094752 2.203938 18 6 0 0.636080 9.495124 2.176885 19 6 0 1.424522 10.148750 3.094396 20 6 0 2.149277 9.478705 4.037126 21 6 0 2.568814 7.821738 6.509326 22 6 0 2.207618 7.097619 7.634333 23 6 0 1.755042 5.482068 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307333 11.108846 26 6 0 1.214573 6.443267 12.210972 27 6 0 0.858159 6.919929 13.463301 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625468 9.153715 12.535277 30 6 0 0.982356 8.666772 11.287610 31 6 0 0.192112 8.774837 14.919734 32 1 0 4.975699 8.083842 0.485818 33 1 0 4.574552 5.080368 3.339562 34 1 0 1.290679 6.305730 3.159412 35 1 0 -0.025000 10.009507 1.480486 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580243 4.606229 10.008447 38 1 0 1.457942 5.391145 12.102088 39 1 0 0.812957 6.249774 14.315470 40 1 0 0.394859 10.205387 12.670899 41 1 0 1.036537 9.332352 10.432774 42 1 0 4.726212 8.511158 5.046800 43 1 0 4.998225 6.801690 5.483756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165373 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490455 4.579706 0.966610 0.000000 6 N 6.825046 5.036354 5.451198 4.138717 4.678202 7 N 6.491353 5.109391 3.473544 4.000057 4.633937 8 N 5.316065 5.242372 3.644629 2.866143 3.635312 9 N 2.607662 7.746274 4.759375 4.200005 4.227815 10 N 9.349078 14.773848 11.585719 11.713332 11.603367 11 C 7.237451 4.956844 4.668568 4.557399 5.107043 12 C 5.577826 5.186758 4.878695 2.997783 3.679999 13 C 4.261047 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536792 16 C 5.097075 2.351196 3.640290 2.778398 2.517198 17 C 6.406951 1.344737 4.110079 4.166660 3.852840 18 C 7.146659 2.375758 3.642810 5.061145 4.852656 19 C 6.761232 3.607062 2.376156 4.859405 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743438 4.198855 2.863884 2.960162 23 C 1.695355 8.524219 6.627046 4.441146 4.362795 24 C 2.562659 8.664911 6.085674 4.896483 4.851519 25 C 3.992852 9.902627 7.082598 6.353124 6.282920 26 C 4.685903 11.029511 8.427542 7.305280 7.222536 27 C 6.064242 12.208561 9.441124 8.644587 8.549491 28 C 6.765661 12.376112 9.300589 9.129698 9.033157 29 C 6.313939 11.391097 8.104981 8.395235 8.309666 30 C 5.004023 10.122023 6.906267 7.010453 6.938875 31 C 8.189925 13.689684 10.543047 10.554136 10.449393 32 H 8.270797 5.173112 5.209054 5.569684 6.053285 33 H 5.034800 5.595913 5.504053 2.683290 3.362026 34 H 4.796163 2.563140 4.533708 2.418720 2.019479 35 H 8.148224 2.607775 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297921 7.696406 5.218785 5.096744 38 H 4.397047 11.095844 8.803173 7.150411 7.074163 39 H 6.755710 13.096718 10.463871 9.433846 9.334027 40 H 7.149655 11.718501 8.245316 9.026507 8.941872 41 H 4.951693 9.399436 5.974610 6.572916 6.516017 42 H 4.899643 6.198419 2.365289 3.300621 4.063857 43 H 3.910644 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027829 0.000000 10 N 15.542682 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453814 12 C 1.318508 2.208390 1.347971 6.792146 14.340119 13 C 3.586457 2.423420 1.437618 4.682847 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220841 3.145556 2.839049 4.670368 12.082114 16 C 4.042143 3.633586 3.387383 5.632785 12.980155 17 C 4.621263 4.177830 4.331391 6.711038 13.827423 18 C 5.344000 4.369772 4.823917 6.960501 13.815819 19 C 5.420717 3.921410 4.405185 6.211166 13.001855 20 C 4.902973 3.278180 3.450014 5.075593 12.147179 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793637 4.848299 1.339048 8.896438 23 C 8.473806 7.955702 6.835425 2.308516 7.765033 24 C 8.851340 7.979094 7.007622 1.343191 6.857522 25 C 10.271465 9.277569 8.367206 2.435494 5.387997 26 C 11.275558 10.433671 9.437837 3.712202 4.831075 27 C 12.594068 11.652923 10.707060 4.854162 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139570 10.841288 10.123725 4.214651 3.511144 30 C 10.768590 9.523739 8.774377 2.830613 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332809 33 H 2.149870 3.233428 2.132923 6.614143 14.078337 34 H 3.871798 4.033026 3.522529 5.827654 13.201500 35 H 6.141548 5.258235 5.827231 7.895504 14.512687 36 H 6.190498 4.679800 4.163275 2.552633 9.714519 37 H 9.215660 8.868334 7.692967 3.344640 7.698105 38 H 11.124232 10.484421 9.394966 4.066495 5.632928 39 H 13.399264 12.554685 11.557966 5.818692 3.484983 40 H 12.635467 11.194369 10.587413 4.857033 3.491286 41 H 10.163874 8.784512 8.144777 2.468663 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962492 43 H 4.010435 3.242326 2.081667 4.623652 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928802 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561370 1.397330 17 C 4.333599 4.580576 4.662477 3.837559 2.403598 18 C 4.709924 5.363953 5.054302 4.368780 2.803022 19 C 4.616262 5.258480 4.379816 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512881 3.576745 2.564204 3.640616 23 C 8.805865 7.214434 5.637570 4.737175 5.882203 24 C 8.974112 7.621577 5.685969 4.788320 5.792147 25 C 10.329071 9.047309 7.004523 6.153258 7.062786 26 C 11.440557 10.014472 8.094256 7.285658 8.286846 27 C 12.702610 11.339942 9.336120 8.545186 9.479626 28 C 12.960242 11.781892 9.621982 8.829089 9.616355 29 C 11.996495 10.978718 8.730669 7.927000 8.590290 30 C 10.655531 9.606118 7.391867 6.553907 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968937 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996024 34 H 4.166259 3.411113 3.750904 2.778811 2.175637 35 H 5.468494 6.306128 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681607 37 H 9.652974 7.950893 6.553106 5.687347 6.846526 38 H 11.414612 9.841490 8.106897 7.327196 8.434380 39 H 13.574671 12.126430 10.202650 9.434217 10.421946 40 H 12.385869 11.523744 9.205901 8.424953 8.952880 41 H 9.945209 9.060935 6.783547 5.941728 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542244 5.740752 6.164536 5.525729 4.314265 23 C 6.508179 7.735128 8.336576 7.849856 6.698171 24 C 6.612402 7.739063 8.113008 7.461600 6.338291 25 C 7.918333 8.962673 9.218308 8.504517 7.448815 26 C 9.069877 10.158933 10.503875 9.843102 8.769226 27 C 10.292943 11.322686 11.578607 10.874753 9.852264 28 C 10.503490 11.427474 11.517361 10.734655 9.796934 29 C 9.534209 10.385474 10.364022 9.526743 8.639802 30 C 8.203468 9.108286 9.154855 8.337897 7.388535 31 C 11.863247 12.741673 12.770909 11.968504 11.079579 32 H 4.607866 4.668269 4.866592 4.866145 4.748272 33 H 4.000160 5.088745 6.029382 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903748 3.932203 2.700011 37 H 7.368264 8.600780 9.280415 8.862725 7.727969 38 H 9.133380 10.293683 10.771618 10.186974 9.068060 39 H 11.193680 12.252541 12.566178 11.894895 10.856155 40 H 9.931880 10.680345 10.520789 9.631866 8.840141 41 H 7.503131 8.331058 8.267198 7.393838 6.493375 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791591 7.742893 6.616395 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943948 11.275267 33 H 4.646020 5.302522 6.694282 7.278473 8.728953 34 H 3.892793 4.636032 6.309652 6.641145 8.012297 35 H 6.066584 7.164741 9.292487 9.037007 10.084761 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840961 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065594 4.656051 3.408263 40 H 6.955059 6.189613 5.905330 4.627026 3.408371 41 H 4.474737 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877724 6.077381 5.886257 7.077731 43 H 2.827424 3.535540 5.251617 5.441951 6.763461 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718668 32 H 12.422431 13.664695 13.867070 12.855294 11.531058 33 H 9.583782 10.940094 11.499401 10.805027 9.430675 34 H 9.052925 10.331237 10.679702 9.821424 8.469781 35 H 11.375322 12.406181 12.285675 11.106930 9.949742 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891287 4.220264 5.258069 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242157 9.398476 9.543312 8.561909 7.279312 43 H 7.726572 8.990398 9.393402 8.624209 7.300031 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921117 4.162407 0.000000 34 H 12.066835 4.887653 3.509670 0.000000 35 H 13.497589 5.450186 6.993457 4.274081 0.000000 36 H 8.620245 6.651822 5.424935 4.526843 5.885048 37 H 6.589760 10.691275 7.325621 7.062679 10.222442 38 H 4.581575 12.432335 9.305466 8.990879 11.676764 39 H 2.669555 14.558554 11.661375 11.166422 13.400543 40 H 2.672982 13.189437 11.437199 10.318828 11.200000 41 H 4.599640 10.771151 8.995031 7.882057 9.040401 42 H 10.867494 4.587744 3.835098 4.497670 6.126798 43 H 10.771708 5.159826 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589193 2.239281 0.000000 39 H 8.311656 4.673373 2.460144 0.000000 40 H 6.548558 6.312238 4.962924 4.304217 0.000000 41 H 4.120018 4.776181 4.300849 4.962620 2.486593 42 H 2.698285 7.054327 8.378136 10.311919 8.930730 43 H 3.401141 6.080746 7.637117 9.788781 9.188643 41 42 43 41 H 0.000000 42 H 6.580029 0.000000 43 H 6.825833 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406305 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746974213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297639653 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2870 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 0.000000609 -0.000000004 -0.000000032 2 9 -0.000000581 -0.000000455 0.000000246 3 9 -0.000000836 0.000000190 -0.000000098 4 8 0.000000174 0.000000125 -0.000000078 5 1 0.000000223 -0.000000064 0.000000029 6 7 -0.000000289 0.000000636 -0.000000298 7 7 -0.000000618 0.000000652 -0.000000292 8 7 -0.000000290 0.000000587 -0.000000278 9 7 0.000000176 -0.000000113 0.000000054 10 7 0.000000643 -0.000000600 0.000000273 11 6 -0.000000604 0.000000675 -0.000000298 12 6 -0.000000105 0.000000603 -0.000000298 13 6 -0.000000194 0.000000527 -0.000000252 14 6 -0.000000144 0.000000162 -0.000000072 15 6 -0.000000410 0.000000041 0.000000025 16 6 -0.000000376 -0.000000160 0.000000079 17 6 -0.000000652 -0.000000337 0.000000166 18 6 -0.000000963 -0.000000313 0.000000174 19 6 -0.000000965 -0.000000099 0.000000153 20 6 -0.000000718 0.000000045 0.000000036 21 6 -0.000000104 0.000000097 -0.000000024 22 6 0.000000201 0.000000014 -0.000000027 23 6 0.000000751 -0.000000084 0.000000025 24 6 0.000000489 -0.000000130 0.000000058 25 6 0.000000534 -0.000000234 0.000000078 26 6 0.000000853 -0.000000252 0.000000088 27 6 0.000000886 -0.000000359 0.000000141 28 6 0.000000596 -0.000000431 0.000000157 29 6 0.000000266 -0.000000406 0.000000169 30 6 0.000000233 -0.000000322 0.000000157 31 6 0.000000621 -0.000000522 0.000000234 32 1 -0.000000825 0.000000699 -0.000000311 33 1 0.000000173 0.000000585 -0.000000292 34 1 -0.000000127 -0.000000170 0.000000084 35 1 -0.000001163 -0.000000433 0.000000251 36 1 -0.000000326 0.000000094 -0.000000037 37 1 0.000001019 -0.000000167 0.000000037 38 1 0.000001076 -0.000000211 0.000000060 39 1 0.000001127 -0.000000374 0.000000138 40 1 0.000000045 -0.000000464 0.000000224 41 1 -0.000000007 -0.000000293 0.000000149 42 1 -0.000000415 0.000000606 -0.000000276 43 1 0.000000016 0.000000660 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 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 34 DE= 4.27D-11 DEPred=-1.11D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00040 0.00202 0.00550 0.00611 0.00979 Eigenvalues --- 0.01255 0.01356 0.01514 0.01589 0.01795 Eigenvalues --- 0.01816 0.01828 0.01993 0.02027 0.02057 Eigenvalues --- 0.02062 0.02123 0.02128 0.02164 0.02167 Eigenvalues --- 0.02173 0.02182 0.02195 0.02201 0.02205 Eigenvalues --- 0.02254 0.02325 0.02424 0.02454 0.02483 Eigenvalues --- 0.02569 0.03751 0.04653 0.05344 0.05504 Eigenvalues --- 0.05739 0.06134 0.06453 0.07281 0.07539 Eigenvalues --- 0.08203 0.08314 0.09365 0.12662 0.14109 Eigenvalues --- 0.15533 0.15791 0.15885 0.15952 0.15980 Eigenvalues --- 0.16001 0.16008 0.16027 0.16034 0.16163 Eigenvalues --- 0.16264 0.16427 0.19566 0.22031 0.22065 Eigenvalues --- 0.22957 0.23250 0.23438 0.23591 0.23738 Eigenvalues --- 0.23990 0.24525 0.24828 0.24944 0.24969 Eigenvalues --- 0.24996 0.25054 0.25878 0.26106 0.26542 Eigenvalues --- 0.27355 0.30270 0.32726 0.34141 0.34433 Eigenvalues --- 0.34757 0.34907 0.35054 0.35263 0.35302 Eigenvalues --- 0.35315 0.35401 0.35451 0.35522 0.35834 Eigenvalues --- 0.35997 0.36234 0.36913 0.37298 0.40219 Eigenvalues --- 0.40856 0.41189 0.41658 0.42275 0.42333 Eigenvalues --- 0.42884 0.43847 0.44812 0.45437 0.45617 Eigenvalues --- 0.45933 0.46279 0.46613 0.47264 0.48731 Eigenvalues --- 0.49176 0.50672 0.51607 0.52287 0.53279 Eigenvalues --- 0.53916 0.54356 0.54850 0.56189 0.57762 Eigenvalues --- 0.60765 0.67905 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.69391384D-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: 0.73326 0.26674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 -0.00000 0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 -0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 -0.00000 0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 0.00000 2.53044 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 0.00000 2.92423 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 -0.00000 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1.78357 -0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 -0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 0.00000 1.92563 A13 2.21845 0.00000 -0.00000 0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 -0.00000 0.00000 1.87942 A17 1.91886 0.00000 -0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 -0.00000 0.00000 -0.00000 1.92665 A19 1.88803 0.00000 -0.00000 0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 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=-1.218750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189112 5.321931 7.766812 2 9 0 -0.087921 7.408664 1.301266 3 9 0 3.020226 10.138242 4.855006 4 8 0 2.704725 5.902209 5.079786 5 1 0 1.752277 5.741565 5.042743 6 7 0 4.798111 6.207608 1.522619 7 7 0 4.794993 8.213648 2.572102 8 7 0 4.682138 7.206787 3.466501 9 7 0 1.889308 7.703745 8.785134 10 7 0 -0.107492 9.176160 15.968993 11 6 0 4.864968 7.562113 1.426302 12 6 0 4.673265 6.022837 2.822133 13 6 0 4.423027 7.484380 4.853061 14 6 0 2.922402 7.294600 5.179660 15 6 0 2.067509 8.088967 4.134092 16 6 0 1.310872 7.388532 3.191000 17 6 0 0.635116 8.094756 2.203937 18 6 0 0.636085 9.495128 2.176883 19 6 0 1.424528 10.148753 3.094395 20 6 0 2.149280 9.478707 4.037126 21 6 0 2.568813 7.821739 6.509326 22 6 0 2.207617 7.097619 7.634333 23 6 0 1.755042 5.482069 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277058 7.307334 11.108847 26 6 0 1.214586 6.443269 12.210975 27 6 0 0.858171 6.919930 13.463304 28 6 0 0.560222 8.279589 13.629672 29 6 0 0.625456 9.153713 12.535275 30 6 0 0.982344 8.666770 11.287608 31 6 0 0.192111 8.774835 14.919734 32 1 0 4.975700 8.083839 0.485819 33 1 0 4.574547 5.080365 3.339562 34 1 0 1.290677 6.305733 3.159411 35 1 0 -0.024993 10.009513 1.480484 36 1 0 2.581953 8.898449 6.638309 37 1 0 1.580242 4.606230 10.008447 38 1 0 1.457965 5.391149 12.102092 39 1 0 0.812979 6.249777 14.315474 40 1 0 0.394837 10.205382 12.670896 41 1 0 1.036516 9.332348 10.432770 42 1 0 4.726213 8.511154 5.046800 43 1 0 4.998222 6.801686 5.483757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165376 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490456 4.579706 0.966610 0.000000 6 N 6.825045 5.036352 5.451198 4.138717 4.678202 7 N 6.491352 5.109390 3.473544 4.000057 4.633938 8 N 5.316063 5.242371 3.644630 2.866143 3.635312 9 N 2.607662 7.746275 4.759376 4.200005 4.227814 10 N 9.349077 14.773849 11.585721 11.713332 11.603366 11 C 7.237450 4.956842 4.668568 4.557399 5.107043 12 C 5.577825 5.186757 4.878695 2.997783 3.679999 13 C 4.261045 5.741919 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568143 3.624030 2.372111 2.466231 2.536792 16 C 5.097077 2.351196 3.640290 2.778398 2.517199 17 C 6.406953 1.344737 4.110079 4.166660 3.852840 18 C 7.146661 2.375758 3.642810 5.061145 4.852656 19 C 6.761233 3.607062 2.376155 4.859405 4.829781 20 C 5.584884 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743440 4.198855 2.863884 2.960161 23 C 1.695355 8.524222 6.627046 4.441146 4.362796 24 C 2.562659 8.664914 6.085674 4.896482 4.851518 25 C 3.992852 9.902629 7.082598 6.353124 6.282919 26 C 4.685903 11.029517 8.427541 7.305280 7.222537 27 C 6.064242 12.208567 9.441123 8.644587 8.549492 28 C 6.765660 12.376114 9.300590 9.129698 9.033156 29 C 6.313939 11.391096 8.104984 8.395234 8.309664 30 C 5.004023 10.122021 6.906270 7.010452 6.938873 31 C 8.189925 13.689686 10.543048 10.554136 10.449392 32 H 8.270796 5.173111 5.209054 5.569684 6.053285 33 H 5.034798 5.595912 5.504053 2.683289 3.362026 34 H 4.796165 2.563140 4.533708 2.418720 2.019480 35 H 8.148227 2.607775 4.547233 6.105430 5.836416 36 H 3.770852 6.150749 2.215703 3.379575 3.633195 37 H 2.430613 9.297925 7.696406 5.218785 5.096744 38 H 4.397047 11.095853 8.803170 7.150410 7.074165 39 H 6.755710 13.096726 10.463869 9.433845 9.334029 40 H 7.149655 11.718497 8.245321 9.026507 8.941869 41 H 4.951693 9.399430 5.974615 6.572916 6.516013 42 H 4.899641 6.198419 2.365289 3.300621 4.063857 43 H 3.910641 6.612904 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027829 0.000000 10 N 15.542682 14.298163 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453814 12 C 1.318508 2.208390 1.347971 6.792146 14.340119 13 C 3.586457 2.423420 1.437618 4.682846 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363549 15 C 4.220840 3.145556 2.839049 4.670368 12.082115 16 C 4.042142 3.633586 3.387383 5.632786 12.980157 17 C 4.621261 4.177829 4.331391 6.711039 13.827425 18 C 5.343998 4.369772 4.823916 6.960502 13.815822 19 C 5.420716 3.921410 4.405184 6.211167 13.001857 20 C 4.902972 3.278179 3.450014 5.075594 12.147181 21 C 5.695826 4.539956 3.755408 2.378014 9.923828 22 C 6.697450 5.793636 4.848298 1.339049 8.896438 23 C 8.473805 7.955701 6.835423 2.308517 7.765032 24 C 8.851339 7.979094 7.007621 1.343191 6.857522 25 C 10.271464 9.277569 8.367205 2.435494 5.387997 26 C 11.275555 10.433668 9.437833 3.712201 4.831075 27 C 12.594065 11.652920 10.707057 4.854161 3.507357 28 C 12.993596 11.840925 11.019580 5.056443 2.592701 29 C 12.139571 10.841291 10.123727 4.214652 3.511144 30 C 10.768591 9.523742 8.774379 2.830614 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332810 33 H 2.149870 3.233428 2.132923 6.614143 14.078336 34 H 3.871797 4.033026 3.522529 5.827654 13.201501 35 H 6.141546 5.258234 5.827230 7.895506 14.512690 36 H 6.190498 4.679801 4.163275 2.552633 9.714520 37 H 9.215659 8.868333 7.692965 3.344640 7.698104 38 H 11.124227 10.484415 9.394959 4.066493 5.632929 39 H 13.399261 12.554681 11.557961 5.818691 3.484983 40 H 12.635470 11.194374 10.587417 4.857034 3.491286 41 H 10.163877 8.784517 8.144782 2.468666 5.655343 42 H 4.210860 2.493466 2.049552 4.761835 11.962492 43 H 4.010435 3.242326 2.081667 4.623651 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647859 3.529467 2.561370 1.397330 17 C 4.333598 4.580575 4.662477 3.837559 2.403598 18 C 4.709923 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512880 3.576744 2.564204 3.640617 23 C 8.805864 7.214432 5.637568 4.737175 5.882204 24 C 8.974112 7.621576 5.685967 4.788320 5.792148 25 C 10.329070 9.047308 7.004522 6.153258 7.062787 26 C 11.440554 10.014468 8.094251 7.285657 8.286847 27 C 12.702608 11.339940 9.336117 8.545185 9.479627 28 C 12.960242 11.781891 9.621982 8.829089 9.616356 29 C 11.996498 10.978719 8.730672 7.927001 8.590290 30 C 10.655534 9.606120 7.391870 6.553908 7.258390 31 C 14.331051 13.191141 10.995628 10.223240 10.968938 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166259 3.411113 3.750903 2.778811 2.175637 35 H 5.468493 6.306127 6.126618 5.453603 3.886991 36 H 5.844910 5.215930 2.928524 2.194515 2.681607 37 H 9.652973 7.950892 6.553105 5.687347 6.846527 38 H 11.414607 9.841484 8.106889 7.327194 8.434381 39 H 13.574668 12.126425 10.202644 9.434216 10.421948 40 H 12.385873 11.523748 9.205906 8.424955 8.952880 41 H 9.945213 9.060939 6.783554 5.941730 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030481 4.287906 3.005549 22 C 4.542245 5.740754 6.164538 5.525730 4.314265 23 C 6.508181 7.735130 8.336579 7.849858 6.698173 24 C 6.612404 7.739066 8.113010 7.461602 6.338292 25 C 7.918335 8.962675 9.218311 8.504519 7.448817 26 C 9.069881 10.158937 10.503880 9.843105 8.769227 27 C 10.292946 11.322690 11.578612 10.874756 9.852265 28 C 10.503492 11.427476 11.517364 10.734658 9.796935 29 C 9.534209 10.385473 10.364022 9.526744 8.639804 30 C 8.203467 9.108285 9.154855 8.337898 7.388537 31 C 11.863249 12.741675 12.770912 11.968507 11.079581 32 H 4.607865 4.668268 4.866590 4.866144 4.748272 33 H 4.000160 5.088744 6.029381 5.972544 5.070889 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909150 4.903748 3.932203 2.700011 37 H 7.368267 8.600783 9.280418 8.862727 7.727970 38 H 9.133385 10.293690 10.771624 10.186978 9.068061 39 H 11.193685 12.252548 12.566184 11.894899 10.856156 40 H 9.931877 10.680343 10.520787 9.631866 8.840143 41 H 7.503128 8.331054 8.267195 7.393837 6.493376 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609452 6.100680 5.448229 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020208 4.728629 3.021568 2.507216 1.401855 27 C 7.217850 5.985773 4.404546 3.776929 2.422605 28 C 7.412381 6.328906 5.211750 4.264849 2.795299 29 C 6.470151 5.545267 4.959899 3.756503 2.422478 30 C 5.105187 4.160522 3.782949 2.477245 1.402454 31 C 8.791591 7.742893 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943947 11.275266 33 H 4.646020 5.302521 6.694280 7.278472 8.728952 34 H 3.892793 4.636032 6.309654 6.641146 8.012298 35 H 6.066584 7.164742 9.292491 9.037010 10.084764 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932364 38 H 6.198450 4.840959 2.722065 2.743028 2.165878 39 H 8.154138 6.877608 5.065594 4.656050 3.408263 40 H 6.955061 6.189614 5.905329 4.627026 3.408371 41 H 4.474739 3.767857 4.051181 2.664756 2.148400 42 H 2.696043 3.877723 6.077379 5.886256 7.077730 43 H 2.827424 3.535538 5.251614 5.441949 6.763459 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422428 13.664693 13.867071 12.855297 11.531060 33 H 9.583778 10.940091 11.499400 10.805028 9.430676 34 H 9.052929 10.331240 10.679703 9.821423 8.469779 35 H 11.375328 12.406187 12.285678 11.106930 9.949742 36 H 6.241171 7.312080 7.304078 6.218300 4.922236 37 H 2.891287 4.220264 5.258068 5.289241 4.299036 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242152 9.398472 9.543312 8.561913 7.279317 43 H 7.726566 8.990393 9.393401 8.624212 7.300034 31 32 33 34 35 31 C 0.000000 32 H 15.221633 0.000000 33 H 12.921116 4.162407 0.000000 34 H 12.066836 4.887653 3.509669 0.000000 35 H 13.497593 5.450185 6.993456 4.274081 0.000000 36 H 8.620246 6.651823 5.424936 4.526843 5.885048 37 H 6.589758 10.691275 7.325619 7.062681 10.222446 38 H 4.581575 12.432330 9.305461 8.990884 11.676772 39 H 2.669555 14.558550 11.661371 11.166426 13.400551 40 H 2.672982 13.189441 11.437201 10.318825 11.199998 41 H 4.599640 10.771155 8.995034 7.882053 9.040397 42 H 10.867494 4.587744 3.835098 4.497669 6.126798 43 H 10.771708 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589190 2.239285 0.000000 39 H 8.311654 4.673373 2.460144 0.000000 40 H 6.548562 6.312236 4.962925 4.304217 0.000000 41 H 4.120022 4.776178 4.300849 4.962620 2.486593 42 H 2.698286 7.054325 8.378127 10.311912 8.930737 43 H 3.401141 6.080743 7.637106 9.788773 9.188649 41 42 43 41 H 0.000000 42 H 6.580038 0.000000 43 H 6.825841 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406306 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747033445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297698801 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2242 1658. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -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 0.000000567 0.000000022 0.000000125 2 9 -0.000000619 -0.000000514 0.000000183 3 9 -0.000000848 0.000000201 -0.000000087 4 8 0.000000121 0.000000097 -0.000000070 5 1 0.000000279 -0.000000045 0.000000017 6 7 -0.000000280 0.000000626 -0.000000276 7 7 -0.000000611 0.000000699 -0.000000276 8 7 -0.000000301 0.000000549 -0.000000256 9 7 0.000000169 -0.000000364 0.000000126 10 7 0.000000654 -0.000000608 0.000000244 11 6 -0.000000611 0.000000636 -0.000000320 12 6 -0.000000106 0.000000595 -0.000000320 13 6 -0.000000161 0.000000541 -0.000000221 14 6 -0.000000205 0.000000117 0.000000042 15 6 -0.000000303 -0.000000060 0.000000156 16 6 -0.000000358 -0.000000187 0.000000091 17 6 -0.000000733 -0.000000509 0.000000116 18 6 -0.000001133 -0.000000624 -0.000000039 19 6 -0.000000868 0.000000787 0.000000246 20 6 -0.000000550 -0.000000236 0.000000204 21 6 -0.000000158 0.000000068 0.000000110 22 6 0.000000221 0.000000103 -0.000000062 23 6 0.000000766 0.000000020 -0.000000069 24 6 0.000000495 -0.000000031 -0.000000036 25 6 0.000000543 -0.000000252 0.000000045 26 6 0.000000867 -0.000000220 -0.000000066 27 6 0.000000915 -0.000000550 0.000000095 28 6 0.000000619 -0.000000444 0.000000066 29 6 0.000000305 -0.000000315 -0.000000006 30 6 0.000000276 -0.000000434 0.000000126 31 6 0.000000542 -0.000000427 0.000000502 32 1 -0.000000824 0.000000716 -0.000000327 33 1 0.000000175 0.000000602 -0.000000298 34 1 -0.000000128 -0.000000182 0.000000078 35 1 -0.000001226 -0.000000349 0.000000177 36 1 -0.000000321 0.000000030 -0.000000063 37 1 0.000001046 -0.000000062 -0.000000041 38 1 0.000001038 -0.000000155 0.000000086 39 1 0.000001101 -0.000000375 0.000000171 40 1 0.000000055 -0.000000445 0.000000257 41 1 0.000000003 -0.000000310 0.000000212 42 1 -0.000000414 0.000000605 -0.000000289 43 1 -0.000000000 0.000000682 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000084 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 35 DE= -2.68D-11 DEPred=-1.22D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00050 0.00241 0.00520 0.00595 0.00962 Eigenvalues --- 0.01197 0.01353 0.01515 0.01587 0.01795 Eigenvalues --- 0.01816 0.01828 0.01972 0.02024 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02162 0.02165 Eigenvalues --- 0.02170 0.02184 0.02195 0.02201 0.02202 Eigenvalues --- 0.02257 0.02326 0.02422 0.02453 0.02483 Eigenvalues --- 0.02565 0.03720 0.04644 0.05331 0.05499 Eigenvalues --- 0.05734 0.06131 0.06452 0.07276 0.07450 Eigenvalues --- 0.08204 0.08309 0.09344 0.12620 0.14102 Eigenvalues --- 0.15446 0.15776 0.15881 0.15908 0.15985 Eigenvalues --- 0.16002 0.16009 0.16026 0.16031 0.16166 Eigenvalues --- 0.16270 0.16412 0.19385 0.21936 0.22059 Eigenvalues --- 0.22960 0.23251 0.23396 0.23577 0.23691 Eigenvalues --- 0.23988 0.24517 0.24810 0.24942 0.24960 Eigenvalues --- 0.24999 0.25032 0.25872 0.26072 0.26486 Eigenvalues --- 0.27368 0.30304 0.32716 0.34163 0.34423 Eigenvalues --- 0.34748 0.34922 0.35041 0.35269 0.35299 Eigenvalues --- 0.35315 0.35399 0.35461 0.35515 0.35827 Eigenvalues --- 0.36002 0.36230 0.36928 0.37162 0.40039 Eigenvalues --- 0.40906 0.41245 0.41689 0.42308 0.42330 Eigenvalues --- 0.42817 0.43842 0.44840 0.45416 0.45576 Eigenvalues --- 0.45896 0.46294 0.46590 0.47291 0.48810 Eigenvalues --- 0.48944 0.50631 0.51574 0.52277 0.53274 Eigenvalues --- 0.53978 0.54361 0.54766 0.56194 0.57810 Eigenvalues --- 0.60695 0.67857 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.71409890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26873 0.73127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 0.00000 0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53043 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 -0.00000 0.00000 0.00000 2.92423 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 -0.00000 0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 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1.78357 -0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 -0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 -0.00000 0.00000 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3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 -0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 -0.00000 -0.00000 0.00000 -0.00000 0.01330 D79 -2.96908 -0.00000 -0.00001 0.00000 -0.00001 -2.96908 D80 0.17059 -0.00000 -0.00001 0.00000 -0.00001 0.17058 D81 0.19129 -0.00000 -0.00001 0.00000 -0.00001 0.19128 D82 -2.95224 -0.00000 -0.00001 0.00000 -0.00001 -2.95224 D83 -3.13654 0.00000 -0.00000 0.00000 -0.00000 -3.13654 D84 0.02006 -0.00000 -0.00000 -0.00000 -0.00000 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D87 3.13691 0.00000 0.00000 -0.00000 0.00000 3.13691 D88 -0.00303 -0.00000 0.00000 -0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 -0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.579731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189112 5.321931 7.766811 2 9 0 -0.087919 7.408659 1.301265 3 9 0 3.020221 10.138243 4.855006 4 8 0 2.704726 5.902209 5.079787 5 1 0 1.752279 5.741565 5.042742 6 7 0 4.798113 6.207610 1.522620 7 7 0 4.794992 8.213650 2.572102 8 7 0 4.682138 7.206789 3.466502 9 7 0 1.889307 7.703745 8.785134 10 7 0 -0.107489 9.176160 15.968994 11 6 0 4.864968 7.562115 1.426302 12 6 0 4.673267 6.022839 2.822134 13 6 0 4.423026 7.484383 4.853061 14 6 0 2.922402 7.294601 5.179660 15 6 0 2.067508 8.088966 4.134092 16 6 0 1.310873 7.388530 3.191000 17 6 0 0.635116 8.094753 2.203935 18 6 0 0.636083 9.495125 2.176882 19 6 0 1.424524 10.148751 3.094394 20 6 0 2.149277 9.478706 4.037125 21 6 0 2.568812 7.821739 6.509326 22 6 0 2.207617 7.097619 7.634333 23 6 0 1.755042 5.482069 9.397814 24 6 0 1.646192 6.824175 9.770738 25 6 0 1.277057 7.307334 11.108847 26 6 0 1.214578 6.443267 12.210973 27 6 0 0.858164 6.919929 13.463302 28 6 0 0.560223 8.279589 13.629673 29 6 0 0.625465 9.153714 12.535278 30 6 0 0.982352 8.666771 11.287610 31 6 0 0.192113 8.774836 14.919735 32 1 0 4.975700 8.083840 0.485819 33 1 0 4.574549 5.080367 3.339564 34 1 0 1.290679 6.305731 3.159410 35 1 0 -0.024995 10.009508 1.480482 36 1 0 2.581951 8.898450 6.638309 37 1 0 1.580243 4.606230 10.008447 38 1 0 1.457949 5.391146 12.102089 39 1 0 0.812965 6.249774 14.315471 40 1 0 0.394853 10.205385 12.670900 41 1 0 1.036530 9.332351 10.432774 42 1 0 4.726211 8.511157 5.046800 43 1 0 4.998223 6.801690 5.483758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165375 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796905 4.934115 4.253710 0.000000 5 H 2.790604 4.490455 4.579705 0.966610 0.000000 6 N 6.825045 5.036351 5.451199 4.138716 4.678201 7 N 6.491352 5.109389 3.473545 4.000057 4.633937 8 N 5.316063 5.242370 3.644630 2.866143 3.635312 9 N 2.607662 7.746276 4.759375 4.200004 4.227815 10 N 9.349077 14.773852 11.585720 11.713332 11.603368 11 C 7.237450 4.956841 4.668569 4.557399 5.107042 12 C 5.577825 5.186756 4.878696 2.997783 3.679998 13 C 4.261045 5.741918 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536791 16 C 5.097077 2.351196 3.640290 2.778398 2.517198 17 C 6.406952 1.344737 4.110080 4.166660 3.852840 18 C 7.146661 2.375758 3.642810 5.061145 4.852655 19 C 6.761233 3.607063 2.376156 4.859406 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861123 2.882140 2.397218 2.672961 22 C 1.780719 6.743440 4.198854 2.863884 2.960162 23 C 1.695355 8.524222 6.627045 4.441145 4.362796 24 C 2.562659 8.664914 6.085673 4.896482 4.851519 25 C 3.992852 9.902630 7.082597 6.353123 6.282920 26 C 4.685903 11.029516 8.427541 7.305279 7.222537 27 C 6.064242 12.208566 9.441123 8.644586 8.549492 28 C 6.765661 12.376116 9.300589 9.129698 9.033158 29 C 6.313939 11.391101 8.104981 8.395234 8.309667 30 C 5.004023 10.122026 6.906267 7.010452 6.938875 31 C 8.189925 13.689689 10.543047 10.554136 10.449394 32 H 8.270795 5.173109 5.209055 5.569684 6.053284 33 H 5.034798 5.595911 5.504053 2.683289 3.362025 34 H 4.796164 2.563140 4.533708 2.418720 2.019480 35 H 8.148226 2.607776 4.547233 6.105431 5.836415 36 H 3.770852 6.150750 2.215702 3.379575 3.633196 37 H 2.430613 9.297924 7.696405 5.218785 5.096744 38 H 4.397047 11.095849 8.803171 7.150410 7.074164 39 H 6.755710 13.096724 10.463869 9.433845 9.334028 40 H 7.149655 11.718504 8.245318 9.026507 8.941872 41 H 4.951693 9.399438 5.974612 6.572916 6.516017 42 H 4.899642 6.198418 2.365289 3.300621 4.063857 43 H 3.910642 6.612904 3.929428 2.496475 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027828 0.000000 10 N 15.542681 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792145 14.340118 13 C 3.586457 2.423420 1.437618 4.682846 12.122361 14 C 4.251327 3.339252 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670369 12.082115 16 C 4.042142 3.633585 3.387382 5.632787 12.980158 17 C 4.621261 4.177829 4.331390 6.711040 13.827427 18 C 5.343998 4.369771 4.823916 6.960503 13.815824 19 C 5.420717 3.921410 4.405185 6.211167 13.001859 20 C 4.902972 3.278180 3.450014 5.075594 12.147182 21 C 5.695826 4.539956 3.755408 2.378014 9.923828 22 C 6.697449 5.793636 4.848298 1.339049 8.896438 23 C 8.473804 7.955700 6.835423 2.308516 7.765033 24 C 8.851339 7.979093 7.007621 1.343191 6.857522 25 C 10.271463 9.277568 8.367205 2.435494 5.387997 26 C 11.275555 10.433669 9.437834 3.712201 4.831075 27 C 12.594065 11.652921 10.707058 4.854162 3.507357 28 C 12.993596 11.840924 11.019579 5.056443 2.592702 29 C 12.139569 10.841289 10.123725 4.214651 3.511144 30 C 10.768590 9.523739 8.774377 2.830614 4.833486 31 C 14.397519 13.189597 12.401437 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332809 33 H 2.149870 3.233428 2.132923 6.614142 14.078335 34 H 3.871796 4.033025 3.522528 5.827655 13.201503 35 H 6.141546 5.258233 5.827230 7.895507 14.512693 36 H 6.190498 4.679801 4.163275 2.552633 9.714520 37 H 9.215658 8.868332 7.692965 3.344640 7.698104 38 H 11.124228 10.484418 9.394962 4.066494 5.632929 39 H 13.399262 12.554683 11.557963 5.818692 3.484983 40 H 12.635468 11.194371 10.587414 4.857033 3.491286 41 H 10.163875 8.784514 8.144778 2.468664 5.655343 42 H 4.210860 2.493466 2.049552 4.761835 11.962491 43 H 4.010435 3.242326 2.081667 4.623650 11.901536 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574925 2.535923 1.566867 0.000000 16 C 3.971886 3.647858 3.529467 2.561370 1.397330 17 C 4.333597 4.580575 4.662477 3.837559 2.403598 18 C 4.709922 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226665 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610873 2.509010 1.473402 2.442223 22 C 6.768820 5.512880 3.576744 2.564204 3.640617 23 C 8.805863 7.214432 5.637568 4.737175 5.882203 24 C 8.974111 7.621575 5.685967 4.788320 5.792148 25 C 10.329070 9.047307 7.004521 6.153257 7.062788 26 C 11.440555 10.014469 8.094253 7.285657 8.286847 27 C 12.702608 11.339940 9.336118 8.545185 9.479627 28 C 12.960241 11.781890 9.621981 8.829089 9.616356 29 C 11.996496 10.978717 8.730669 7.927000 8.590291 30 C 10.655532 9.606118 7.391867 6.553907 7.258391 31 C 14.331050 13.191140 10.995627 10.223240 10.968939 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166258 3.411112 3.750903 2.778811 2.175637 35 H 5.468492 6.306126 6.126618 5.453603 3.886991 36 H 5.844910 5.215930 2.928524 2.194515 2.681607 37 H 9.652973 7.950891 6.553105 5.687347 6.846527 38 H 11.414609 9.841486 8.106893 7.327195 8.434380 39 H 13.574669 12.126426 10.202646 9.434216 10.421948 40 H 12.385870 11.523745 9.205902 8.424954 8.952882 41 H 9.945210 9.060936 6.783549 5.941729 6.502485 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792212 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575105 4.727590 5.030481 4.287907 3.005549 22 C 4.542245 5.740754 6.164538 5.525730 4.314265 23 C 6.508181 7.735130 8.336579 7.849858 6.698172 24 C 6.612404 7.739066 8.113011 7.461602 6.338292 25 C 7.918336 8.962676 9.218312 8.504520 7.448817 26 C 9.069880 10.158936 10.503879 9.843105 8.769227 27 C 10.292946 11.322690 11.578611 10.874756 9.852265 28 C 10.503493 11.427478 11.517365 10.734658 9.796936 29 C 9.534212 10.385477 10.364026 9.526746 8.639804 30 C 8.203470 9.108289 9.154859 8.337900 7.388537 31 C 11.863250 12.741677 12.770913 11.968508 11.079581 32 H 4.607864 4.668267 4.866590 4.866145 4.748272 33 H 4.000159 5.088744 6.029381 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932204 2.700011 37 H 7.368266 8.600782 9.280417 8.862726 7.727969 38 H 9.133383 10.293687 10.771622 10.186977 9.068060 39 H 11.193683 12.252546 12.566182 11.894898 10.856156 40 H 9.931882 10.680348 10.520792 9.631869 8.840143 41 H 7.503133 8.331060 8.267201 7.393840 6.493377 42 H 4.045840 4.999233 5.092521 4.170700 2.931924 43 H 4.381515 5.609452 6.100679 5.448230 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533152 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728629 3.021567 2.507216 1.401855 27 C 7.217850 5.985773 4.404546 3.776929 2.422605 28 C 7.412381 6.328906 5.211750 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105187 4.160522 3.782949 2.477245 1.402454 31 C 8.791591 7.742893 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826774 9.943947 11.275266 33 H 4.646019 5.302521 6.694280 7.278471 8.728951 34 H 3.892794 4.636033 6.309654 6.641147 8.012299 35 H 6.066585 7.164743 9.292491 9.037010 10.084766 36 H 1.084488 2.091693 4.468814 3.871740 4.921393 37 H 4.853928 3.498147 1.081906 2.231622 2.932364 38 H 6.198451 4.840960 2.722064 2.743029 2.165878 39 H 8.154138 6.877608 5.065593 4.656050 3.408263 40 H 6.955060 6.189614 5.905330 4.627026 3.408371 41 H 4.474738 3.767856 4.051182 2.664756 2.148400 42 H 2.696043 3.877723 6.077379 5.886256 7.077729 43 H 2.827424 3.535538 5.251614 5.441949 6.763458 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718668 32 H 12.422429 13.664694 13.867070 12.855295 11.531058 33 H 9.583779 10.940091 11.499399 10.805026 9.430674 34 H 9.052928 10.331239 10.679704 9.821426 8.469782 35 H 11.375327 12.406186 12.285681 11.106934 9.949746 36 H 6.241171 7.312081 7.304077 6.218299 4.922235 37 H 2.891286 4.220263 5.258068 5.289242 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242154 9.398473 9.543311 8.561909 7.279313 43 H 7.726568 8.990394 9.393399 8.624208 7.300030 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921115 4.162407 0.000000 34 H 12.066838 4.887652 3.509669 0.000000 35 H 13.497595 5.450184 6.993456 4.274081 0.000000 36 H 8.620245 6.651823 5.424935 4.526843 5.885049 37 H 6.589759 10.691274 7.325618 7.062681 10.222446 38 H 4.581575 12.432332 9.305462 8.990881 11.676769 39 H 2.669555 14.558552 11.661371 11.166425 13.400550 40 H 2.672982 13.189439 11.437198 10.318830 11.200004 41 H 4.599640 10.771153 8.995031 7.882058 9.040404 42 H 10.867493 4.587744 3.835098 4.497669 6.126797 43 H 10.771706 5.159826 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589192 2.239282 0.000000 39 H 8.311655 4.673372 2.460144 0.000000 40 H 6.548560 6.312237 4.962924 4.304217 0.000000 41 H 4.120020 4.776180 4.300849 4.962620 2.486593 42 H 2.698285 7.054325 8.378132 10.311915 8.930731 43 H 3.401141 6.080743 7.637111 9.788776 9.188643 41 42 43 41 H 0.000000 42 H 6.580031 0.000000 43 H 6.825834 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406307 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747375563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298040926 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3129 480. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000613 -0.000000026 -0.000000049 2 9 -0.000000553 -0.000000420 0.000000286 3 9 -0.000000791 0.000000225 -0.000000074 4 8 0.000000211 0.000000144 -0.000000080 5 1 0.000000172 -0.000000094 0.000000032 6 7 -0.000000292 0.000000652 -0.000000317 7 7 -0.000000626 0.000000614 -0.000000305 8 7 -0.000000292 0.000000609 -0.000000284 9 7 0.000000200 0.000000011 -0.000000050 10 7 0.000000648 -0.000000602 0.000000264 11 6 -0.000000596 0.000000692 -0.000000286 12 6 -0.000000092 0.000000614 -0.000000287 13 6 -0.000000231 0.000000519 -0.000000267 14 6 -0.000000068 0.000000280 -0.000000132 15 6 -0.000000474 -0.000000038 -0.000000023 16 6 -0.000000369 -0.000000109 0.000000092 17 6 -0.000000603 -0.000000229 0.000000191 18 6 -0.000000895 -0.000000226 0.000000280 19 6 -0.000001079 -0.000000386 0.000000007 20 6 -0.000000808 0.000000087 -0.000000022 21 6 -0.000000091 0.000000087 -0.000000113 22 6 0.000000172 0.000000013 0.000000039 23 6 0.000000756 -0.000000185 0.000000037 24 6 0.000000488 -0.000000188 0.000000087 25 6 0.000000521 -0.000000243 0.000000119 26 6 0.000000834 -0.000000284 0.000000157 27 6 0.000000855 -0.000000279 0.000000163 28 6 0.000000580 -0.000000428 0.000000228 29 6 0.000000258 -0.000000430 0.000000276 30 6 0.000000236 -0.000000267 0.000000146 31 6 0.000000648 -0.000000562 0.000000129 32 1 -0.000000824 0.000000691 -0.000000301 33 1 0.000000171 0.000000567 -0.000000284 34 1 -0.000000125 -0.000000150 0.000000087 35 1 -0.000001115 -0.000000477 0.000000311 36 1 -0.000000326 0.000000118 -0.000000030 37 1 0.000001008 -0.000000199 0.000000063 38 1 0.000001083 -0.000000230 0.000000049 39 1 0.000001131 -0.000000374 0.000000120 40 1 0.000000047 -0.000000459 0.000000211 41 1 -0.000000002 -0.000000274 0.000000110 42 1 -0.000000412 0.000000589 -0.000000273 43 1 0.000000033 0.000000644 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001131 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000031 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 36 DE= 4.18D-11 DEPred=-3.58D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00046 0.00199 0.00549 0.00613 0.00967 Eigenvalues --- 0.01237 0.01353 0.01511 0.01590 0.01795 Eigenvalues --- 0.01820 0.01828 0.01989 0.02025 0.02056 Eigenvalues --- 0.02062 0.02123 0.02129 0.02164 0.02164 Eigenvalues --- 0.02169 0.02184 0.02195 0.02201 0.02202 Eigenvalues --- 0.02260 0.02327 0.02425 0.02453 0.02482 Eigenvalues --- 0.02563 0.03760 0.04654 0.05340 0.05504 Eigenvalues --- 0.05739 0.06129 0.06452 0.07282 0.07549 Eigenvalues --- 0.08203 0.08312 0.09359 0.12643 0.14113 Eigenvalues --- 0.15489 0.15776 0.15875 0.15932 0.15980 Eigenvalues --- 0.16002 0.16008 0.16024 0.16030 0.16165 Eigenvalues --- 0.16248 0.16412 0.19548 0.21993 0.22059 Eigenvalues --- 0.22956 0.23255 0.23407 0.23567 0.23714 Eigenvalues --- 0.23992 0.24506 0.24819 0.24943 0.24971 Eigenvalues --- 0.25008 0.25046 0.25873 0.26085 0.26495 Eigenvalues --- 0.27378 0.30357 0.32704 0.34134 0.34427 Eigenvalues --- 0.34761 0.34932 0.35040 0.35263 0.35299 Eigenvalues --- 0.35316 0.35401 0.35468 0.35518 0.35834 Eigenvalues --- 0.36005 0.36235 0.36906 0.37251 0.40173 Eigenvalues --- 0.40884 0.41197 0.41688 0.42295 0.42326 Eigenvalues --- 0.42815 0.43856 0.44867 0.45438 0.45639 Eigenvalues --- 0.45859 0.46266 0.46600 0.47216 0.48801 Eigenvalues --- 0.49024 0.50727 0.51586 0.52282 0.53167 Eigenvalues --- 0.53931 0.54386 0.54791 0.56202 0.57979 Eigenvalues --- 0.60671 0.67851 1.26170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.41389372D-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: 0.94742 0.05258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 -0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 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0.00000 0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12704 0.00000 0.00000 -0.00000 -0.00000 0.12703 D46 -3.00765 0.00000 0.00000 -0.00000 -0.00000 -3.00765 D47 -1.92897 0.00000 0.00000 -0.00000 -0.00000 -1.92897 D48 1.21953 0.00000 0.00000 -0.00000 -0.00000 1.21953 D49 2.26857 -0.00000 0.00000 -0.00000 -0.00000 2.26857 D50 -0.86612 -0.00000 0.00000 -0.00000 -0.00000 -0.86612 D51 -3.05762 -0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 -0.00000 0.00000 -0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 -0.00000 -0.00000 0.00000 0.00000 3.10925 D57 -3.00029 0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 -0.00000 -0.00000 0.00000 0.00000 0.08104 D59 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D60 -0.06170 -0.00000 -0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 -0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 -0.00000 0.00000 0.00000 0.00000 0.09890 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 -0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 -0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 -0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D75 0.00952 -0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 -0.00000 -0.00000 -0.00000 -0.00000 3.13319 D77 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-0.00000 -0.00000 -0.00000 -0.00259 D96 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 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=-3.763680D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321930 7.766812 2 9 0 -0.087924 7.408660 1.301270 3 9 0 3.020225 10.138242 4.855005 4 8 0 2.704729 5.902208 5.079787 5 1 0 1.752281 5.741564 5.042743 6 7 0 4.798112 6.207611 1.522618 7 7 0 4.794992 8.213651 2.572101 8 7 0 4.682139 7.206789 3.466500 9 7 0 1.889309 7.703744 8.785134 10 7 0 -0.107493 9.176161 15.968991 11 6 0 4.864966 7.562116 1.426300 12 6 0 4.673267 6.022840 2.822132 13 6 0 4.423029 7.484382 4.853060 14 6 0 2.922405 7.294600 5.179660 15 6 0 2.067510 8.088966 4.134093 16 6 0 1.310872 7.388530 3.191002 17 6 0 0.635113 8.094753 2.203940 18 6 0 0.636080 9.495125 2.176887 19 6 0 1.424524 10.148751 3.094397 20 6 0 2.149279 9.478706 4.037127 21 6 0 2.568816 7.821738 6.509327 22 6 0 2.207619 7.097619 7.634333 23 6 0 1.755042 5.482068 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307334 11.108846 26 6 0 1.214577 6.443267 12.210973 27 6 0 0.858162 6.919929 13.463302 28 6 0 0.560221 8.279590 13.629672 29 6 0 0.625463 9.153715 12.535276 30 6 0 0.982352 8.666771 11.287609 31 6 0 0.192110 8.774837 14.919733 32 1 0 4.975698 8.083842 0.485818 33 1 0 4.574550 5.080367 3.339561 34 1 0 1.290678 6.305731 3.159413 35 1 0 -0.024999 10.009508 1.480488 36 1 0 2.581956 8.898449 6.638309 37 1 0 1.580242 4.606230 10.008447 38 1 0 1.457948 5.391146 12.102089 39 1 0 0.812963 6.249776 14.315471 40 1 0 0.394851 10.205385 12.670898 41 1 0 1.036531 9.332351 10.432772 42 1 0 4.726214 8.511156 5.046799 43 1 0 4.998226 6.801688 5.483756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165372 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490455 4.579706 0.966610 0.000000 6 N 6.825047 5.036354 5.451197 4.138717 4.678202 7 N 6.491353 5.109391 3.473543 4.000057 4.633937 8 N 5.316065 5.242372 3.644629 2.866143 3.635312 9 N 2.607662 7.746272 4.759376 4.200005 4.227815 10 N 9.349078 14.773845 11.585720 11.713332 11.603367 11 C 7.237452 4.956844 4.668567 4.557399 5.107042 12 C 5.577827 5.186758 4.878695 2.997783 3.679999 13 C 4.261047 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568141 3.624030 2.372111 2.466231 2.536792 16 C 5.097075 2.351196 3.640290 2.778398 2.517198 17 C 6.406950 1.344737 4.110079 4.166660 3.852839 18 C 7.146659 2.375758 3.642810 5.061145 4.852655 19 C 6.761232 3.607062 2.376155 4.859406 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743438 4.198855 2.863884 2.960162 23 C 1.695355 8.524218 6.627047 4.441146 4.362795 24 C 2.562659 8.664910 6.085674 4.896483 4.851519 25 C 3.992852 9.902625 7.082598 6.353124 6.282919 26 C 4.685903 11.029510 8.427542 7.305280 7.222536 27 C 6.064242 12.208560 9.441124 8.644587 8.549491 28 C 6.765661 12.376110 9.300590 9.129698 9.033157 29 C 6.313939 11.391094 8.104982 8.395234 8.309665 30 C 5.004023 10.122020 6.906268 7.010453 6.938874 31 C 8.189925 13.689682 10.543048 10.554136 10.449393 32 H 8.270797 5.173113 5.209053 5.569684 6.053284 33 H 5.034800 5.595913 5.504053 2.683290 3.362026 34 H 4.796163 2.563140 4.533708 2.418720 2.019479 35 H 8.148223 2.607775 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297920 7.696406 5.218786 5.096743 38 H 4.397047 11.095845 8.803173 7.150411 7.074163 39 H 6.755710 13.096718 10.463870 9.433846 9.334028 40 H 7.149655 11.718497 8.245318 9.026507 8.941871 41 H 4.951693 9.399432 5.974612 6.572916 6.516016 42 H 4.899643 6.198420 2.365289 3.300621 4.063857 43 H 3.910644 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027829 0.000000 10 N 15.542682 14.298163 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453814 12 C 1.318508 2.208390 1.347971 6.792147 14.340120 13 C 3.586457 2.423420 1.437618 4.682847 12.122363 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839050 4.670367 12.082113 16 C 4.042143 3.633587 3.387384 5.632784 12.980154 17 C 4.621262 4.177830 4.331392 6.711036 13.827421 18 C 5.343999 4.369773 4.823917 6.960500 13.815817 19 C 5.420717 3.921410 4.405185 6.211165 13.001854 20 C 4.902972 3.278179 3.450014 5.075593 12.147179 21 C 5.695826 4.539956 3.755408 2.378014 9.923828 22 C 6.697450 5.793637 4.848299 1.339048 8.896438 23 C 8.473807 7.955702 6.835425 2.308516 7.765033 24 C 8.851340 7.979095 7.007623 1.343191 6.857522 25 C 10.271465 9.277570 8.367207 2.435495 5.387997 26 C 11.275558 10.433671 9.437837 3.712202 4.831074 27 C 12.594068 11.652922 10.707060 4.854162 3.507357 28 C 12.993597 11.840925 11.019581 5.056443 2.592701 29 C 12.139570 10.841289 10.123726 4.214652 3.511144 30 C 10.768591 9.523740 8.774378 2.830614 4.833486 31 C 14.397521 13.189597 12.401439 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332809 33 H 2.149870 3.233428 2.132923 6.614144 14.078338 34 H 3.871798 4.033027 3.522529 5.827653 13.201499 35 H 6.141547 5.258235 5.827231 7.895503 14.512684 36 H 6.190497 4.679800 4.163275 2.552633 9.714520 37 H 9.215661 8.868334 7.692967 3.344640 7.698105 38 H 11.124231 10.484420 9.394965 4.066494 5.632928 39 H 13.399264 12.554684 11.557966 5.818692 3.484983 40 H 12.635468 11.194371 10.587415 4.857033 3.491286 41 H 10.163875 8.784514 8.144779 2.468664 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962493 43 H 4.010435 3.242326 2.081667 4.623653 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647859 3.529468 2.561371 1.397330 17 C 4.333599 4.580576 4.662477 3.837559 2.403598 18 C 4.709924 5.363953 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442223 22 C 6.768821 5.512881 3.576746 2.564204 3.640616 23 C 8.805865 7.214434 5.637570 4.737175 5.882202 24 C 8.974113 7.621577 5.685969 4.788320 5.792147 25 C 10.329071 9.047309 7.004523 6.153258 7.062786 26 C 11.440557 10.014472 8.094255 7.285658 8.286845 27 C 12.702610 11.339943 9.336120 8.545186 9.479625 28 C 12.960242 11.781892 9.621983 8.829089 9.616354 29 C 11.996496 10.978719 8.730671 7.927001 8.590289 30 C 10.655532 9.606119 7.391869 6.553907 7.258389 31 C 14.331051 13.191142 10.995629 10.223240 10.968937 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319394 3.996023 34 H 4.166260 3.411113 3.750904 2.778811 2.175637 35 H 5.468494 6.306128 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681607 37 H 9.652975 7.950894 6.553107 5.687348 6.846526 38 H 11.414611 9.841490 8.106896 7.327196 8.434379 39 H 13.574671 12.126430 10.202649 9.434217 10.421946 40 H 12.385870 11.523746 9.205904 8.424954 8.952879 41 H 9.945210 9.060936 6.783550 5.941729 6.502483 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542244 5.740752 6.164536 5.525728 4.314264 23 C 6.508179 7.735127 8.336575 7.849855 6.698171 24 C 6.612402 7.739062 8.113007 7.461600 6.338290 25 C 7.918332 8.962672 9.218307 8.504516 7.448815 26 C 9.069877 10.158932 10.503875 9.843102 8.769226 27 C 10.292943 11.322685 11.578606 10.874753 9.852263 28 C 10.503489 11.427472 11.517359 10.734654 9.796933 29 C 9.534207 10.385471 10.364020 9.526741 8.639802 30 C 8.203466 9.108283 9.154853 8.337896 7.388535 31 C 11.863246 12.741671 12.770907 11.968503 11.079579 32 H 4.607866 4.668269 4.866591 4.866145 4.748271 33 H 4.000160 5.088745 6.029382 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909150 4.903748 3.932203 2.700011 37 H 7.368263 8.600779 9.280414 8.862724 7.727968 38 H 9.133381 10.293683 10.771618 10.186974 9.068059 39 H 11.193680 12.252541 12.566177 11.894895 10.856154 40 H 9.931877 10.680342 10.520785 9.631864 8.840140 41 H 7.503128 8.331055 8.267195 7.393836 6.493375 42 H 4.045841 4.999235 5.092523 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470151 5.545267 4.959900 3.756503 2.422478 30 C 5.105187 4.160522 3.782950 2.477245 1.402454 31 C 8.791591 7.742893 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826776 9.943948 11.275267 33 H 4.646020 5.302522 6.694283 7.278474 8.728954 34 H 3.892793 4.636031 6.309651 6.641144 8.012296 35 H 6.066583 7.164740 9.292486 9.037006 10.084760 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198451 4.840960 2.722065 2.743029 2.165878 39 H 8.154138 6.877609 5.065594 4.656050 3.408263 40 H 6.955060 6.189614 5.905330 4.627026 3.408371 41 H 4.474738 3.767856 4.051182 2.664756 2.148400 42 H 2.696043 3.877724 6.077381 5.886258 7.077731 43 H 2.827425 3.535540 5.251617 5.441952 6.763462 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422431 13.664695 13.867070 12.855295 11.531058 33 H 9.583782 10.940095 11.499402 10.805028 9.430676 34 H 9.052925 10.331236 10.679701 9.821422 8.469779 35 H 11.375321 12.406179 12.285673 11.106926 9.949739 36 H 6.241172 7.312081 7.304077 6.218299 4.922235 37 H 2.891287 4.220264 5.258069 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242157 9.398475 9.543313 8.561911 7.279315 43 H 7.726572 8.990398 9.393403 8.624211 7.300033 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066834 4.887654 3.509670 0.000000 35 H 13.497587 5.450186 6.993457 4.274080 0.000000 36 H 8.620245 6.651822 5.424935 4.526843 5.885048 37 H 6.589759 10.691276 7.325622 7.062678 10.222441 38 H 4.581575 12.432334 9.305466 8.990879 11.676764 39 H 2.669555 14.558553 11.661375 11.166422 13.400543 40 H 2.672982 13.189438 11.437200 10.318825 11.199996 41 H 4.599640 10.771152 8.995032 7.882054 9.040397 42 H 10.867495 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589192 2.239283 0.000000 39 H 8.311655 4.673373 2.460144 0.000000 40 H 6.548559 6.312237 4.962924 4.304217 0.000000 41 H 4.120020 4.776180 4.300849 4.962620 2.486593 42 H 2.698285 7.054328 8.378134 10.311918 8.930733 43 H 3.401141 6.080747 7.637115 9.788781 9.188646 41 42 43 41 H 0.000000 42 H 6.580033 0.000000 43 H 6.825837 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406305 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747203378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297868796 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2470 1737. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 0.000000006 -0.000000024 2 9 -0.000000553 -0.000000485 0.000000188 3 9 -0.000000860 0.000000217 -0.000000007 4 8 0.000000155 0.000000134 -0.000000064 5 1 0.000000235 -0.000000068 0.000000019 6 7 -0.000000225 0.000000618 -0.000000279 7 7 -0.000000634 0.000000651 -0.000000304 8 7 -0.000000326 0.000000606 -0.000000281 9 7 0.000000138 -0.000000129 0.000000052 10 7 0.000000680 -0.000000618 0.000000311 11 6 -0.000000563 0.000000654 -0.000000287 12 6 -0.000000134 0.000000604 -0.000000310 13 6 -0.000000221 0.000000556 -0.000000226 14 6 -0.000000187 0.000000194 -0.000000072 15 6 -0.000000424 0.000000009 0.000000030 16 6 -0.000000334 -0.000000160 0.000000125 17 6 -0.000000669 -0.000000327 0.000000187 18 6 -0.000000958 -0.000000348 0.000000089 19 6 -0.000000969 0.000000013 0.000000167 20 6 -0.000000712 -0.000000059 0.000000037 21 6 -0.000000132 0.000000072 0.000000004 22 6 0.000000216 0.000000039 -0.000000053 23 6 0.000000783 -0.000000107 0.000000016 24 6 0.000000498 -0.000000093 0.000000045 25 6 0.000000526 -0.000000241 0.000000097 26 6 0.000000853 -0.000000259 0.000000048 27 6 0.000000896 -0.000000371 0.000000137 28 6 0.000000589 -0.000000399 0.000000196 29 6 0.000000277 -0.000000402 0.000000175 30 6 0.000000231 -0.000000327 0.000000136 31 6 0.000000604 -0.000000515 0.000000189 32 1 -0.000000812 0.000000696 -0.000000312 33 1 0.000000165 0.000000595 -0.000000294 34 1 -0.000000125 -0.000000161 0.000000081 35 1 -0.000001140 -0.000000432 0.000000226 36 1 -0.000000340 0.000000081 -0.000000038 37 1 0.000001037 -0.000000152 0.000000033 38 1 0.000001068 -0.000000206 0.000000054 39 1 0.000001130 -0.000000384 0.000000142 40 1 0.000000051 -0.000000462 0.000000223 41 1 -0.000000011 -0.000000296 0.000000154 42 1 -0.000000422 0.000000592 -0.000000286 43 1 0.000000015 0.000000664 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001140 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000079 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 37 Trust test= 0.00D+00 RLast= 5.73D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00055 0.00196 0.00514 0.00593 0.00964 Eigenvalues --- 0.01236 0.01352 0.01513 0.01599 0.01795 Eigenvalues --- 0.01825 0.01862 0.01985 0.02027 0.02062 Eigenvalues --- 0.02070 0.02124 0.02129 0.02156 0.02165 Eigenvalues --- 0.02171 0.02187 0.02195 0.02201 0.02220 Eigenvalues --- 0.02268 0.02359 0.02426 0.02453 0.02482 Eigenvalues --- 0.02556 0.03728 0.04640 0.05316 0.05506 Eigenvalues --- 0.05739 0.06097 0.06449 0.07294 0.07458 Eigenvalues --- 0.08206 0.08306 0.09342 0.12623 0.14105 Eigenvalues --- 0.15375 0.15763 0.15877 0.15914 0.15986 Eigenvalues --- 0.16004 0.16010 0.16019 0.16031 0.16173 Eigenvalues --- 0.16237 0.16375 0.19450 0.22034 0.22055 Eigenvalues --- 0.22943 0.23253 0.23350 0.23569 0.23697 Eigenvalues --- 0.23995 0.24530 0.24819 0.24942 0.24964 Eigenvalues --- 0.25024 0.25037 0.25878 0.26106 0.26452 Eigenvalues --- 0.27447 0.30415 0.32684 0.34100 0.34429 Eigenvalues --- 0.34762 0.34925 0.35044 0.35266 0.35300 Eigenvalues --- 0.35318 0.35405 0.35472 0.35516 0.35835 Eigenvalues --- 0.36006 0.36226 0.36814 0.37352 0.40044 Eigenvalues --- 0.40919 0.41237 0.41675 0.42305 0.42330 Eigenvalues --- 0.42873 0.43861 0.44863 0.45443 0.45554 Eigenvalues --- 0.45817 0.46259 0.46587 0.47140 0.48715 Eigenvalues --- 0.49107 0.50618 0.51574 0.52275 0.53192 Eigenvalues --- 0.53946 0.54417 0.54819 0.56202 0.57995 Eigenvalues --- 0.60556 0.67848 1.26180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.78731616D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46221413D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00019544 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 -0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 0.00000 0.00001 0.00001 2.92424 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 -0.00000 2.96094 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62509 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00001 -0.00001 1.89474 A3 1.78656 -0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12039 0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 0.00000 0.00000 2.13911 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93336 A16 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00001 -0.00001 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 0.00000 0.00000 -0.00001 -0.00001 1.95995 A24 1.90296 -0.00000 0.00000 -0.00001 -0.00001 1.90294 A25 1.95985 -0.00000 0.00000 -0.00002 -0.00002 1.95983 A26 1.86490 0.00000 0.00000 0.00004 0.00004 1.86495 A27 2.08482 0.00000 0.00000 -0.00001 -0.00001 2.08481 A28 2.11680 -0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07605 A30 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13026 A32 2.06952 -0.00000 0.00000 0.00001 0.00001 2.06952 A33 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00001 -0.00001 2.22460 A44 2.04837 0.00000 0.00000 0.00001 0.00001 2.04838 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01019 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 0.00000 0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23239 A52 2.00321 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 -0.00000 0.00000 -0.00001 -0.00001 2.18747 A55 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09687 -0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 -0.00001 -0.00001 -0.00581 D2 3.08174 -0.00000 0.00000 -0.00003 -0.00003 3.08172 D3 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 -0.00000 -0.00000 3.11975 D5 -2.88501 -0.00000 0.00000 -0.00005 -0.00005 -2.88505 D6 -0.82781 -0.00000 0.00000 -0.00006 -0.00006 -0.82787 D7 1.26603 0.00000 0.00000 -0.00001 -0.00001 1.26602 D8 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 -0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D12 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 -0.00000 0.00000 0.00001 0.00001 -3.01664 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12787 D16 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 -0.00000 0.00000 -0.00000 -0.00000 -3.12361 D18 3.00562 0.00000 0.00000 -0.00001 -0.00001 3.00561 D19 -0.13510 0.00000 0.00000 -0.00001 -0.00001 -0.13512 D20 1.73477 0.00000 0.00000 0.00001 0.00001 1.73478 D21 -0.37358 0.00000 0.00000 0.00002 0.00002 -0.37356 D22 -2.46262 0.00000 0.00000 0.00001 0.00001 -2.46261 D23 -1.23929 0.00000 0.00000 0.00002 0.00002 -1.23927 D24 2.93555 -0.00000 0.00000 0.00003 0.00003 2.93558 D25 0.84651 -0.00000 0.00000 0.00003 0.00003 0.84653 D26 0.01222 0.00000 0.00000 0.00001 0.00001 0.01223 D27 -3.07790 0.00000 0.00000 0.00003 0.00003 -3.07787 D28 -0.01407 -0.00000 0.00000 -0.00001 -0.00001 -0.01408 D29 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13881 D30 1.20746 -0.00000 0.00000 -0.00001 -0.00001 1.20745 D31 -0.88022 -0.00000 0.00000 -0.00001 -0.00001 -0.88023 D32 -2.94351 -0.00000 0.00000 -0.00004 -0.00004 -2.94354 D33 -2.99562 0.00000 0.00000 -0.00001 -0.00001 -2.99564 D34 1.19988 0.00000 0.00000 -0.00001 -0.00001 1.19987 D35 -0.86341 -0.00000 0.00000 -0.00004 -0.00004 -0.86345 D36 -0.89676 -0.00000 0.00000 -0.00002 -0.00002 -0.89678 D37 -2.98444 0.00000 0.00000 -0.00001 -0.00001 -2.98445 D38 1.23546 -0.00000 0.00000 -0.00004 -0.00004 1.23542 D39 -0.08946 -0.00000 0.00000 -0.00005 -0.00005 -0.08951 D40 -3.11711 0.00000 0.00000 -0.00003 -0.00003 -3.11714 D41 1.92279 -0.00000 0.00000 -0.00006 -0.00006 1.92273 D42 -1.10486 0.00000 0.00000 -0.00004 -0.00004 -1.10490 D43 -2.23838 -0.00000 0.00000 -0.00007 -0.00007 -2.23845 D44 1.01715 -0.00000 0.00000 -0.00005 -0.00005 1.01710 D45 0.12703 0.00000 0.00000 0.00011 0.00011 0.12714 D46 -3.00765 -0.00000 0.00000 0.00006 0.00006 -3.00759 D47 -1.92897 0.00000 0.00000 0.00013 0.00013 -1.92884 D48 1.21953 -0.00000 0.00000 0.00008 0.00008 1.21961 D49 2.26857 0.00000 0.00000 0.00013 0.00013 2.26870 D50 -0.86612 0.00000 0.00000 0.00008 0.00008 -0.86604 D51 -3.05762 0.00000 0.00000 0.00002 0.00002 -3.05760 D52 0.00480 0.00000 0.00000 0.00002 0.00002 0.00482 D53 -0.02730 0.00000 0.00000 0.00000 0.00000 -0.02729 D54 3.03512 -0.00000 0.00000 0.00001 0.00001 3.03513 D55 0.02792 -0.00000 0.00000 -0.00003 -0.00003 0.02789 D56 3.10925 -0.00000 0.00000 -0.00003 -0.00003 3.10922 D57 -3.00029 -0.00000 0.00000 -0.00001 -0.00001 -3.00030 D58 0.08104 -0.00000 0.00000 -0.00001 -0.00001 0.08103 D59 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D60 -0.06171 -0.00000 0.00000 0.00001 0.00001 -0.06169 D61 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D62 -3.12689 0.00000 0.00000 0.00001 0.00001 -3.12688 D63 -3.10667 0.00000 0.00000 -0.00001 -0.00001 -3.10668 D64 0.09890 0.00000 0.00000 -0.00003 -0.00003 0.09888 D65 0.09569 -0.00000 0.00000 -0.00002 -0.00002 0.09567 D66 -2.98192 -0.00000 0.00000 -0.00004 -0.00004 -2.98196 D67 -0.04125 0.00000 0.00000 0.00001 0.00001 -0.04124 D68 3.03329 0.00000 0.00000 0.00003 0.00003 3.03332 D69 3.03326 -0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 -0.00005 -0.00005 0.07550 D72 -3.12457 -0.00000 0.00000 -0.00007 -0.00007 -3.12464 D73 -3.07282 0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00002 -0.00002 0.01022 D75 0.00952 0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00001 0.00001 3.13319 D77 -3.11037 -0.00000 0.00000 0.00001 0.00001 -3.11036 D78 0.01330 0.00000 0.00000 0.00001 0.00001 0.01331 D79 -2.96908 0.00000 0.00000 0.00011 0.00011 -2.96897 D80 0.17058 0.00000 0.00000 0.00010 0.00010 0.17068 D81 0.19128 -0.00000 0.00000 0.00011 0.00011 0.19139 D82 -2.95224 -0.00000 0.00000 0.00010 0.00010 -2.95214 D83 -3.13654 -0.00000 0.00000 -0.00001 -0.00001 -3.13655 D84 0.02006 -0.00000 0.00000 0.00000 0.00000 0.02007 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00001 0.00001 -3.11958 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00302 D89 -0.00656 0.00000 0.00000 -0.00000 -0.00000 -0.00657 D90 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13880 D93 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12439 D94 -0.01197 -0.00000 0.00000 -0.00001 -0.00001 -0.01197 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D97 3.13381 -0.00000 0.00000 -0.00001 -0.00001 3.13380 D98 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D105 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000881 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-1.137777D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189017 5.321960 7.766801 2 9 0 -0.087654 7.408711 1.300914 3 9 0 3.020062 10.138287 4.855036 4 8 0 2.704515 5.902252 5.079774 5 1 0 1.752063 5.741634 5.042708 6 7 0 4.798163 6.207532 1.522762 7 7 0 4.795040 8.213592 2.572206 8 7 0 4.682085 7.206752 3.466617 9 7 0 1.889168 7.703766 8.785135 10 7 0 -0.107257 9.176076 15.969123 11 6 0 4.865075 7.562033 1.426424 12 6 0 4.673216 6.022790 2.822270 13 6 0 4.422875 7.484381 4.853150 14 6 0 2.922219 7.294640 5.179648 15 6 0 2.067437 8.089012 4.133998 16 6 0 1.310913 7.388578 3.190817 17 6 0 0.635276 8.094803 2.203671 18 6 0 0.636265 9.495173 2.176604 19 6 0 1.424593 10.148796 3.094217 20 6 0 2.149222 9.478750 4.037043 21 6 0 2.568588 7.821781 6.509304 22 6 0 2.207449 7.097649 7.634320 23 6 0 1.755025 5.482084 9.397826 24 6 0 1.646144 6.824188 9.770752 25 6 0 1.277066 7.307329 11.108883 26 6 0 1.214808 6.443278 12.211035 27 6 0 0.858452 6.919920 13.463387 28 6 0 0.560345 8.279544 13.629756 29 6 0 0.625364 9.153654 12.535335 30 6 0 0.982198 8.666732 11.287644 31 6 0 0.192295 8.774770 14.919843 32 1 0 4.975895 8.083737 0.485940 33 1 0 4.574428 5.080330 3.339708 34 1 0 1.290720 6.305779 3.159232 35 1 0 -0.024700 10.009561 1.480100 36 1 0 2.581687 8.898492 6.638282 37 1 0 1.580285 4.606242 10.008472 38 1 0 1.458321 5.391189 12.102149 39 1 0 0.813429 6.249779 14.315577 40 1 0 0.394626 10.205297 12.670957 41 1 0 1.036208 9.332300 10.432788 42 1 0 4.726062 8.511156 5.046889 43 1 0 4.998012 6.801692 5.483906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165574 0.000000 3 F 5.689114 5.453464 0.000000 4 O 2.796889 4.934107 4.253713 0.000000 5 H 2.790652 4.490515 4.579694 0.966610 0.000000 6 N 6.824947 5.036195 5.451287 4.138707 4.678226 7 N 6.491279 5.109277 3.473659 4.000061 4.633968 8 N 5.315958 5.242277 3.644712 2.866144 3.635335 9 N 2.607665 7.746512 4.759358 4.199993 4.227827 10 N 9.349073 14.774312 11.585719 11.713321 11.603405 11 C 7.237375 4.956691 4.668677 4.557397 5.107074 12 C 5.577705 5.186635 4.878768 2.997772 3.680017 13 C 4.260933 5.741862 3.001851 2.346754 3.194736 14 C 3.335028 4.910899 2.863787 1.412839 1.949319 15 C 4.568219 3.624030 2.372113 2.466228 2.536809 16 C 5.097216 2.351197 3.640291 2.778390 2.517248 17 C 6.407120 1.344738 4.110081 4.166654 3.852889 18 C 7.146821 2.375756 3.642812 5.061140 4.852692 19 C 6.761341 3.607061 2.376156 4.859401 4.829796 20 C 5.584943 4.095739 1.364721 3.766561 3.890390 21 C 2.823912 5.861192 2.882122 2.397211 2.672944 22 C 1.780720 6.743611 4.198837 2.863870 2.960170 23 C 1.695355 8.524514 6.627027 4.441130 4.362846 24 C 2.562659 8.665211 6.085653 4.896467 4.851551 25 C 3.992851 9.902979 7.082582 6.353110 6.282954 26 C 4.685899 11.029923 8.427499 7.305259 7.222594 27 C 6.064237 12.209004 9.441089 8.644568 8.549546 28 C 6.765657 12.376534 9.300583 9.129686 9.033193 29 C 6.313937 11.391463 8.105002 8.395229 8.309681 30 C 5.004023 10.122350 6.906287 7.010447 6.938884 31 C 8.189921 13.690131 10.543044 10.554125 10.449430 32 H 8.270734 5.172947 5.209171 5.569683 6.053319 33 H 5.034653 5.595806 5.504108 2.683275 3.362035 34 H 4.796304 2.563147 4.533707 2.418705 2.019549 35 H 8.148421 2.607776 4.547234 6.105428 5.836460 36 H 3.770853 6.150799 2.215678 3.379570 3.633165 37 H 2.430616 9.298248 7.696387 5.218773 5.096806 38 H 4.397039 11.096266 8.803103 7.150380 7.074236 39 H 6.755705 13.097195 10.463821 9.433823 9.334096 40 H 7.149655 11.718846 8.245363 9.026507 8.941874 41 H 4.951695 9.399701 5.974664 6.572917 6.516003 42 H 4.899540 6.198352 2.365333 3.300623 4.063857 43 H 3.910457 6.612858 3.929457 2.496486 3.443045 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351465 0.000000 9 N 7.965114 6.877826 6.027773 0.000000 10 N 15.542610 14.298120 13.532505 7.600203 0.000000 11 C 1.359570 1.319944 2.078966 7.938939 15.453780 12 C 1.318507 2.208390 1.347972 6.792081 14.340010 13 C 3.586457 2.423419 1.437617 4.682767 12.122243 14 C 4.251327 3.339264 2.457504 3.772813 11.363551 15 C 4.220827 3.145557 2.839042 4.670468 12.082267 16 C 4.042053 3.633520 3.387318 5.632950 12.980426 17 C 4.621153 4.177746 4.331319 6.711247 13.827804 18 C 5.343921 4.369709 4.823864 6.960718 13.816230 19 C 5.420702 3.921405 4.405174 6.211325 13.002151 20 C 4.902996 3.278219 3.450037 5.075685 12.147338 21 C 5.695823 4.539971 3.755406 2.378014 9.923832 22 C 6.697406 5.793612 4.848244 1.339051 8.896441 23 C 8.473700 7.955621 6.835305 2.308518 7.765025 24 C 8.851262 7.979038 7.007526 1.343190 6.857520 25 C 10.271388 9.277516 8.367109 2.435495 5.387995 26 C 11.275424 10.433555 9.437677 3.712193 4.831073 27 C 12.593941 11.652817 10.706907 4.854156 3.507356 28 C 12.993523 11.840878 11.019483 5.056445 2.592701 29 C 12.139549 10.841302 10.123688 4.214662 3.511144 30 C 10.768573 9.523757 8.774347 2.830627 4.833486 31 C 14.397448 13.189552 12.401341 6.454538 1.162655 32 H 2.150985 2.098113 3.120876 8.862782 16.332807 33 H 2.149868 3.233428 2.132924 6.614055 14.078190 34 H 3.871671 4.032940 3.522441 5.827804 13.201752 35 H 6.141437 5.258145 5.827161 7.895766 14.513211 36 H 6.190524 4.679850 4.163306 2.552632 9.714528 37 H 9.215538 8.868239 7.692833 3.344640 7.698087 38 H 11.124046 10.484248 9.394751 4.066475 5.632928 39 H 13.399104 12.554542 11.557778 5.818683 3.484980 40 H 12.635486 11.194431 10.587419 4.857049 3.491286 41 H 10.163909 8.784593 8.144809 2.468689 5.655344 42 H 4.210861 2.493462 2.049552 4.761757 11.962370 43 H 4.010440 3.242322 2.081667 4.623501 11.901312 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456013 2.514636 0.000000 14 C 4.234723 3.200129 1.547440 0.000000 15 C 3.928797 3.574911 2.535912 1.566864 0.000000 16 C 3.971806 3.647778 3.529425 2.561363 1.397329 17 C 4.333492 4.580487 4.662431 3.837553 2.403598 18 C 4.709845 5.363889 5.054266 4.368777 2.803022 19 C 4.616254 5.258463 4.379800 3.839025 2.395225 20 C 4.226701 4.448582 3.132577 2.583294 1.395515 21 C 5.583636 4.610862 2.508996 1.473403 2.442262 22 C 6.768796 5.512817 3.576671 2.564198 3.640695 23 C 8.805785 7.214301 5.637437 4.737164 5.882309 24 C 8.974060 7.621471 5.685851 4.788312 5.792260 25 C 10.329023 9.047201 7.004403 6.153253 7.062913 26 C 11.440450 10.014305 8.094075 7.285634 8.286974 27 C 12.702513 11.339782 9.335948 8.545168 9.479764 28 C 12.960202 11.781783 9.621862 8.829089 9.616499 29 C 11.996513 10.978663 8.730608 7.927017 8.590431 30 C 10.655551 9.606071 7.391814 6.553925 7.258523 31 C 14.331014 13.191032 10.995508 10.223241 10.969087 32 H 1.081187 3.130105 4.442700 5.183740 4.665564 33 H 3.147059 1.079690 2.844809 3.319389 3.996007 34 H 4.166151 3.410997 3.750848 2.778797 2.175633 35 H 5.468380 6.306043 6.126575 5.453603 3.886993 36 H 5.844951 5.215948 2.928546 2.194520 2.681632 37 H 9.652880 7.950744 6.552964 5.687337 6.846638 38 H 11.414449 9.841272 8.106665 7.327151 8.434495 39 H 13.574539 12.126235 10.202444 9.434189 10.422085 40 H 12.385931 11.523729 9.205883 8.424984 8.953023 41 H 9.945284 9.060942 6.783559 5.941766 6.502612 42 H 3.745387 3.338216 1.087990 2.179767 2.842509 43 H 4.130248 2.792220 1.093023 2.155107 3.473861 16 17 18 19 20 16 C 0.000000 17 C 1.389135 0.000000 18 C 2.433418 1.400632 0.000000 19 C 2.764246 2.373811 1.375026 0.000000 20 C 2.405760 2.751108 2.398029 1.364907 0.000000 21 C 3.575160 4.727654 5.030547 4.287953 3.005576 22 C 4.542371 5.740905 6.164690 5.525839 4.314328 23 C 6.508373 7.735374 8.336819 7.850024 6.698262 24 C 6.612599 7.739318 8.113267 7.461784 6.338391 25 C 7.918556 8.962969 9.218617 8.504738 7.448936 26 C 9.070125 10.159268 10.504217 9.843335 8.769342 27 C 10.293205 11.323046 11.578980 10.875011 9.852394 28 C 10.503743 11.427824 11.517734 10.734925 9.797079 29 C 9.534437 10.385786 10.364365 9.527003 8.639953 30 C 8.203678 9.108569 9.155164 8.338134 7.388676 31 C 11.863510 12.742041 12.771304 11.968790 11.079732 32 H 4.607787 4.668158 4.866507 4.866141 4.748313 33 H 4.000089 5.088669 6.029327 5.972527 5.070897 34 H 1.083448 2.131505 3.400898 3.845898 3.402253 35 H 3.402935 2.150679 1.089306 2.173754 3.397890 36 H 3.972370 4.909196 4.903801 3.932242 2.700031 37 H 7.368472 8.601048 9.280677 8.862904 7.728064 38 H 9.133627 10.294018 10.771950 10.187188 9.068155 39 H 11.193955 12.252923 12.566568 11.895157 10.856281 40 H 9.932096 10.680645 10.521126 9.632132 8.840302 41 H 7.503310 8.331297 8.267470 7.394061 6.493520 42 H 4.045791 4.999176 5.092471 4.170670 2.931916 43 H 4.381483 5.609416 6.100650 5.448215 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385803 0.000000 23 C 3.805211 2.434069 0.000000 24 C 3.533149 2.225801 1.397202 0.000000 25 C 4.805083 3.603078 2.547093 1.469775 0.000000 26 C 6.020193 4.728621 3.021568 2.507214 1.401855 27 C 7.217839 5.985768 4.404544 3.776927 2.422605 28 C 7.412383 6.328908 5.211744 4.264848 2.795298 29 C 6.470167 5.545277 4.959892 3.756504 2.422477 30 C 5.105204 4.160533 3.782943 2.477247 1.402454 31 C 8.791594 7.742895 6.616387 5.694873 4.225343 32 H 6.491892 7.728907 9.826714 9.943915 11.275242 33 H 4.645997 5.302439 6.694119 7.278340 8.728815 34 H 3.892838 4.636147 6.309842 6.641331 8.012506 35 H 6.066664 7.164924 9.292785 9.037324 10.085143 36 H 1.084488 2.091693 4.468814 3.871737 4.921393 37 H 4.853927 3.498149 1.081907 2.231621 2.932357 38 H 6.198419 4.840940 2.722069 2.743023 2.165877 39 H 8.154120 6.877599 5.065593 4.656048 3.408262 40 H 6.955087 6.189630 5.905321 4.627027 3.408371 41 H 4.474772 3.767877 4.051174 2.664759 2.148400 42 H 2.696032 3.877655 6.077252 5.886140 7.077609 43 H 2.827388 3.535408 5.251390 5.441744 6.763245 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430058 1.402160 0.000000 30 C 2.418781 2.792942 2.411092 1.386058 0.000000 31 C 3.717395 2.450611 1.430047 2.452953 3.718667 32 H 12.422348 13.664624 13.867059 12.855340 11.531102 33 H 9.583586 10.939902 11.499258 10.804936 9.430593 34 H 9.053165 10.331488 10.679938 9.821629 8.469968 35 H 11.375751 12.406652 12.286145 11.107357 9.950123 36 H 6.241154 7.312069 7.304083 6.218322 4.922260 37 H 2.891290 4.220259 5.258053 5.289222 4.299019 38 H 1.085378 2.133033 3.388589 3.877836 3.408708 39 H 2.151196 1.085054 2.157393 3.411322 3.877953 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397132 3.877590 3.399315 2.149746 1.084747 42 H 8.241966 9.398292 9.543189 8.561854 7.279268 43 H 7.726277 8.990109 9.393179 8.624061 7.299898 31 32 33 34 35 31 C 0.000000 32 H 15.221626 0.000000 33 H 12.920971 4.162405 0.000000 34 H 12.067080 4.887550 3.509563 0.000000 35 H 13.498091 5.450056 6.993385 4.274087 0.000000 36 H 8.620252 6.651870 5.424940 4.526870 5.885114 37 H 6.589742 10.691200 7.325440 7.062886 10.222766 38 H 4.581576 12.432195 9.305221 8.991125 11.677184 39 H 2.669554 14.558447 11.661150 11.166690 13.401040 40 H 2.672982 13.189529 11.437143 10.319018 11.200420 41 H 4.599640 10.771251 8.995001 7.882209 9.040732 42 H 10.867371 4.587740 3.835104 4.497611 6.126739 43 H 10.771483 5.159825 2.782103 4.403868 7.179730 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589155 2.239309 0.000000 39 H 8.311634 4.673375 2.460147 0.000000 40 H 6.548598 6.312213 4.962925 4.304218 0.000000 41 H 4.120069 4.776158 4.300849 4.962621 2.486594 42 H 2.698316 7.054188 8.377889 10.311697 8.930726 43 H 3.401144 6.080506 7.636758 9.788450 9.188547 41 42 43 41 H 0.000000 42 H 6.580062 0.000000 43 H 6.825782 1.785275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406415 0.0578798 0.0550381 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4722800593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4273463943 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000164 0.000097 -0.000065 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3293 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 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 0.000000455 -0.000000245 0.000000092 2 9 -0.000000424 -0.000000325 0.000000357 3 9 -0.000000708 0.000000078 -0.000000153 4 8 0.000000135 -0.000000096 -0.000000236 5 1 0.000000242 -0.000000079 0.000000065 6 7 -0.000000189 0.000000672 -0.000000559 7 7 -0.000000487 0.000000578 -0.000000395 8 7 -0.000000944 0.000000414 -0.000000556 9 7 0.000000197 -0.000000050 -0.000000481 10 7 0.000000583 -0.000000529 0.000000294 11 6 -0.000000725 0.000000992 -0.000000319 12 6 0.000000259 0.000000690 0.000000153 13 6 -0.000000586 0.000000150 0.000000014 14 6 0.000000847 0.000000882 -0.000000246 15 6 -0.000000223 -0.000000679 0.000000808 16 6 -0.000000598 0.000000162 -0.000000388 17 6 -0.000000757 -0.000000931 0.000000009 18 6 -0.000000706 0.000000272 0.000000568 19 6 -0.000000980 -0.000000495 -0.000000098 20 6 -0.000000864 0.000000647 -0.000000058 21 6 -0.000000429 -0.000000125 -0.000000668 22 6 0.000000274 0.000000408 0.000000809 23 6 0.000000958 0.000000405 -0.000000131 24 6 0.000000308 -0.000000725 0.000000686 25 6 0.000000554 -0.000000126 -0.000000093 26 6 0.000000951 -0.000000273 -0.000000307 27 6 0.000000767 -0.000000148 0.000000330 28 6 0.000000662 -0.000000549 -0.000000017 29 6 0.000000247 -0.000000276 0.000000313 30 6 0.000000396 -0.000000724 0.000000022 31 6 0.000000579 -0.000000550 0.000000389 32 1 -0.000000841 0.000000715 -0.000000396 33 1 0.000000020 0.000000581 -0.000000109 34 1 -0.000000215 -0.000000213 0.000000138 35 1 -0.000001382 -0.000000552 0.000000350 36 1 -0.000000295 0.000000236 -0.000000128 37 1 0.000000934 -0.000000216 -0.000000029 38 1 0.000001001 -0.000000218 0.000000074 39 1 0.000001075 -0.000000387 0.000000147 40 1 0.000000029 -0.000000454 0.000000237 41 1 -0.000000013 -0.000000245 0.000000092 42 1 -0.000000189 0.000000674 -0.000000332 43 1 0.000000078 0.000000652 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000799 RMS 0.000000191 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 38 DE= 2.16D-10 DEPred=-1.14D-10 R=-1.90D+00 Trust test=-1.90D+00 RLast= 3.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00045 0.00244 0.00524 0.00592 0.00941 Eigenvalues --- 0.01191 0.01354 0.01512 0.01600 0.01797 Eigenvalues --- 0.01828 0.01896 0.01988 0.02027 0.02062 Eigenvalues --- 0.02069 0.02124 0.02129 0.02155 0.02167 Eigenvalues --- 0.02170 0.02190 0.02195 0.02201 0.02227 Eigenvalues --- 0.02280 0.02365 0.02423 0.02452 0.02482 Eigenvalues --- 0.02554 0.03755 0.04640 0.05320 0.05506 Eigenvalues --- 0.05738 0.06123 0.06458 0.07286 0.07490 Eigenvalues --- 0.08205 0.08291 0.09346 0.12632 0.14114 Eigenvalues --- 0.15250 0.15729 0.15871 0.15923 0.15986 Eigenvalues --- 0.16002 0.16009 0.16026 0.16027 0.16159 Eigenvalues --- 0.16213 0.16427 0.19370 0.21842 0.22055 Eigenvalues --- 0.22948 0.23272 0.23348 0.23563 0.23707 Eigenvalues --- 0.23993 0.24483 0.24815 0.24948 0.24971 Eigenvalues --- 0.25015 0.25026 0.25869 0.26023 0.26440 Eigenvalues --- 0.27439 0.30458 0.32677 0.34112 0.34428 Eigenvalues --- 0.34753 0.34915 0.35028 0.35268 0.35298 Eigenvalues --- 0.35316 0.35407 0.35477 0.35523 0.35835 Eigenvalues --- 0.36009 0.36223 0.36799 0.37386 0.39996 Eigenvalues --- 0.40806 0.41269 0.41675 0.42273 0.42330 Eigenvalues --- 0.42783 0.43866 0.44805 0.45455 0.45537 Eigenvalues --- 0.45777 0.46244 0.46580 0.47111 0.48723 Eigenvalues --- 0.49121 0.50628 0.51569 0.52275 0.53198 Eigenvalues --- 0.53920 0.54385 0.54779 0.56198 0.57985 Eigenvalues --- 0.60548 0.67857 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.09267540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18718 0.81282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014367 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 -0.00000 0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 -0.00000 0.00000 -0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 0.00000 -0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 0.00000 2.71670 R13 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53044 R14 2.53826 0.00000 0.00000 -0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R18 2.92424 -0.00000 -0.00001 0.00000 -0.00001 2.92423 R19 2.05600 0.00000 -0.00000 0.00000 -0.00000 2.05600 R20 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96094 -0.00000 0.00000 -0.00000 0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 -0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 -0.00000 0.00000 2.63714 R25 2.62509 -0.00000 -0.00000 0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 -0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R33 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04451 0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 -0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 -0.00000 -0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 -0.00000 0.00000 2.62023 R39 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A3 1.78656 0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 -0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 0.00000 -0.00000 2.01270 A10 2.15007 0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13911 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93336 -0.00000 -0.00000 0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 -0.00000 0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00001 -0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 -0.00000 0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 -0.00000 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0.00000 2.10438 A60 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 A61 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A62 2.10334 0.00000 -0.00000 -0.00000 -0.00000 2.10334 A63 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 -0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A66 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 0.00000 0.00000 2.08926 A68 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 0.00000 -0.00000 -0.00000 -0.00000 2.10330 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 -0.00000 -0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 -0.00000 -0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 A74 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D1 -0.00581 0.00000 0.00001 -0.00000 0.00000 -0.00581 D2 3.08172 0.00000 0.00002 -0.00001 0.00002 3.08173 D3 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D4 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0.00003 -0.00001 0.00002 -3.11713 D41 1.92273 -0.00000 0.00005 -0.00002 0.00003 1.92276 D42 -1.10490 -0.00000 0.00003 -0.00001 0.00002 -1.10488 D43 -2.23845 0.00000 0.00005 -0.00002 0.00003 -2.23842 D44 1.01710 0.00000 0.00004 -0.00001 0.00003 1.01713 D45 0.12714 -0.00000 -0.00009 0.00003 -0.00006 0.12708 D46 -3.00759 0.00000 -0.00005 0.00001 -0.00004 -3.00763 D47 -1.92884 -0.00000 -0.00011 0.00004 -0.00007 -1.92891 D48 1.21961 0.00000 -0.00007 0.00002 -0.00005 1.21956 D49 2.26870 -0.00000 -0.00011 0.00004 -0.00007 2.26863 D50 -0.86604 -0.00000 -0.00007 0.00002 -0.00005 -0.86609 D51 -3.05760 -0.00000 -0.00002 0.00001 -0.00001 -3.05761 D52 0.00482 -0.00000 -0.00002 0.00001 -0.00001 0.00481 D53 -0.02729 -0.00000 -0.00000 -0.00000 -0.00000 -0.02730 D54 3.03513 0.00000 -0.00000 0.00000 -0.00000 3.03512 D55 0.02789 0.00000 0.00002 -0.00001 0.00002 0.02790 D56 3.10922 0.00000 0.00002 -0.00001 0.00002 3.10924 D57 -3.00030 0.00000 0.00001 -0.00000 0.00001 -3.00030 D58 0.08103 0.00000 0.00001 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0.00001 3.13320 D77 -3.11036 0.00000 -0.00001 -0.00001 -0.00002 -3.11037 D78 0.01331 -0.00000 -0.00001 0.00000 -0.00001 0.01330 D79 -2.96897 -0.00000 -0.00009 -0.00007 -0.00016 -2.96913 D80 0.17068 -0.00000 -0.00008 -0.00007 -0.00015 0.17053 D81 0.19139 -0.00000 -0.00009 -0.00008 -0.00016 0.19122 D82 -2.95214 0.00000 -0.00008 -0.00008 -0.00016 -2.95231 D83 -3.13655 0.00000 0.00000 -0.00001 -0.00000 -3.13655 D84 0.02007 0.00000 -0.00000 -0.00001 -0.00001 0.02005 D85 0.00698 0.00000 -0.00000 -0.00000 -0.00000 0.00698 D86 -3.11958 -0.00000 -0.00001 -0.00001 -0.00002 -3.11960 D87 3.13692 -0.00000 -0.00000 0.00001 0.00000 3.13692 D88 -0.00302 -0.00000 -0.00000 0.00000 0.00000 -0.00302 D89 -0.00657 -0.00000 0.00000 0.00000 0.00001 -0.00656 D90 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D92 -3.13880 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D93 3.12439 0.00000 0.00001 0.00000 0.00001 3.12440 D94 -0.01197 0.00000 0.00000 0.00000 0.00001 -0.01196 D95 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D97 3.13380 0.00000 0.00000 0.00000 0.00001 3.13381 D98 -0.00530 -0.00000 0.00000 0.00000 0.00001 -0.00530 D99 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D100 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000814 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-2.295083D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189081 5.321945 7.766807 2 9 0 -0.087786 7.408628 1.301090 3 9 0 3.020095 10.138270 4.855014 4 8 0 2.704649 5.902230 5.079784 5 1 0 1.752203 5.741582 5.042723 6 7 0 4.798171 6.207598 1.522696 7 7 0 4.795006 8.213651 2.572153 8 7 0 4.682116 7.206801 3.466561 9 7 0 1.889227 7.703752 8.785132 10 7 0 -0.107342 9.176133 15.969061 11 6 0 4.865029 7.562102 1.426364 12 6 0 4.673272 6.022843 2.822208 13 6 0 4.422951 7.484412 4.853107 14 6 0 2.922314 7.294625 5.179654 15 6 0 2.067461 8.088976 4.134044 16 6 0 1.310894 7.388526 3.190909 17 6 0 0.635183 8.094736 2.203803 18 6 0 0.636134 9.495107 2.176742 19 6 0 1.424508 10.148747 3.094302 20 6 0 2.149213 9.478716 4.037081 21 6 0 2.568692 7.821762 6.509313 22 6 0 2.207532 7.097634 7.634326 23 6 0 1.755044 5.482073 9.397818 24 6 0 1.646163 6.824177 9.770743 25 6 0 1.277057 7.307327 11.108863 26 6 0 1.214575 6.443250 12.210981 27 6 0 0.858197 6.919906 13.463323 28 6 0 0.560295 8.279572 13.629715 29 6 0 0.625535 9.153708 12.535328 30 6 0 0.982386 8.666770 11.287648 31 6 0 0.192226 8.774813 14.919791 32 1 0 4.975799 8.083815 0.485879 33 1 0 4.574535 5.080378 3.339645 34 1 0 1.290720 6.305726 3.159323 35 1 0 -0.024901 10.009479 1.480293 36 1 0 2.581798 8.898473 6.638292 37 1 0 1.580291 4.606229 10.008458 38 1 0 1.457915 5.391123 12.102081 39 1 0 0.812998 6.249743 14.315484 40 1 0 0.394952 10.205382 12.670966 41 1 0 1.036565 9.332358 10.432818 42 1 0 4.726119 8.511192 5.046842 43 1 0 4.998129 6.801733 5.483835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165463 0.000000 3 F 5.689122 5.453462 0.000000 4 O 2.796897 4.934111 4.253711 0.000000 5 H 2.790625 4.490481 4.579700 0.966610 0.000000 6 N 6.825001 5.036285 5.451246 4.138714 4.678214 7 N 6.491320 5.109337 3.473603 4.000059 4.633950 8 N 5.316016 5.242324 3.644671 2.866142 3.635320 9 N 2.607662 7.746390 4.759366 4.200000 4.227826 10 N 9.349080 14.774093 11.585707 11.713330 11.603401 11 C 7.237417 4.956776 4.668625 4.557399 5.107057 12 C 5.577770 5.186702 4.878733 2.997778 3.680006 13 C 4.260996 5.741891 3.001827 2.346751 3.194731 14 C 3.335035 4.910902 2.863786 1.412839 1.949321 15 C 4.568174 3.624030 2.372112 2.466229 2.536798 16 C 5.097137 2.351196 3.640290 2.778394 2.517219 17 C 6.407025 1.344738 4.110080 4.166657 3.852860 18 C 7.146730 2.375757 3.642811 5.061143 4.852670 19 C 6.761278 3.607062 2.376156 4.859403 4.829785 20 C 5.584908 4.095739 1.364720 3.766562 3.890386 21 C 2.823912 5.861156 2.882131 2.397215 2.672955 22 C 1.780720 6.743521 4.198845 2.863878 2.960169 23 C 1.695355 8.524356 6.627035 4.441138 4.362821 24 C 2.562659 8.665055 6.085663 4.896477 4.851539 25 C 3.992853 9.902801 7.082588 6.353119 6.282943 26 C 4.685902 11.029679 8.427534 7.305272 7.222555 27 C 6.064241 12.208752 9.441115 8.644581 8.549514 28 C 6.765663 12.376330 9.300578 9.129695 9.033187 29 C 6.313943 11.391322 8.104967 8.395234 8.309699 30 C 5.004027 10.122229 6.906254 7.010452 6.938906 31 C 8.189927 13.689918 10.543035 10.554134 10.449425 32 H 8.270769 5.173040 5.209117 5.569685 6.053301 33 H 5.034730 5.595864 5.504080 2.683281 3.362027 34 H 4.796226 2.563143 4.533707 2.418713 2.019510 35 H 8.148309 2.607776 4.547234 6.105429 5.836433 36 H 3.770852 6.150775 2.215690 3.379572 3.633184 37 H 2.430612 9.298073 7.696395 5.218777 5.096774 38 H 4.397044 11.095987 8.803170 7.150401 7.074176 39 H 6.755708 13.096904 10.463863 9.433837 9.334047 40 H 7.149660 11.718743 8.245301 9.026509 8.941909 41 H 4.951699 9.399646 5.974595 6.572918 6.516052 42 H 4.899599 6.198386 2.365311 3.300622 4.063857 43 H 3.910561 6.612882 3.929442 2.496480 3.443042 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965137 6.877838 6.027801 0.000000 10 N 15.542642 14.298130 13.532542 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938950 15.453789 12 C 1.318508 2.208390 1.347971 6.792115 14.340058 13 C 3.586457 2.423420 1.437617 4.682808 12.122290 14 C 4.251330 3.339258 2.457500 3.772814 11.363546 15 C 4.220841 3.145560 2.839047 4.670416 12.082189 16 C 4.042107 3.633556 3.387351 5.632865 12.980297 17 C 4.621219 4.177792 4.331357 6.711139 13.827620 18 C 5.343973 4.369748 4.823894 6.960604 13.816025 19 C 5.420720 3.921414 4.405182 6.211240 13.001998 20 C 4.902991 3.278204 3.450027 5.075636 12.147253 21 C 5.695827 4.539965 3.755407 2.378014 9.923825 22 C 6.697431 5.793627 4.848273 1.339049 8.896438 23 C 8.473757 7.955664 6.835368 2.308516 7.765036 24 C 8.851305 7.979070 7.007577 1.343191 6.857523 25 C 10.271429 9.277543 8.367157 2.435494 5.387997 26 C 11.275510 10.433639 9.437783 3.712205 4.831074 27 C 12.594020 11.652889 10.707003 4.854163 3.507357 28 C 12.993559 11.840895 11.019526 5.056443 2.592701 29 C 12.139543 10.841266 10.123677 4.214648 3.511145 30 C 10.768566 9.523719 8.774332 2.830609 4.833486 31 C 14.397481 13.189566 12.401381 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862786 16.332801 33 H 2.149869 3.233428 2.132923 6.614099 14.078258 34 H 3.871742 4.032985 3.522485 5.827728 13.201636 35 H 6.141508 5.258199 5.827201 7.895628 14.512948 36 H 6.190512 4.679824 4.163288 2.552633 9.714516 37 H 9.215600 8.868287 7.692900 3.344640 7.698111 38 H 11.124177 10.484387 9.394912 4.066501 5.632927 39 H 13.399209 12.554647 11.557906 5.818695 3.484982 40 H 12.635447 11.194351 10.587367 4.857028 3.491287 41 H 10.163861 8.784500 8.144739 2.468656 5.655344 42 H 4.210860 2.493464 2.049551 4.761799 11.962415 43 H 4.010436 3.242324 2.081668 4.623578 11.901411 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234722 3.200131 1.547437 0.000000 15 C 3.928805 3.574922 2.535917 1.566865 0.000000 16 C 3.971854 3.647824 3.529447 2.561367 1.397330 17 C 4.333556 4.580538 4.662455 3.837556 2.403598 18 C 4.709897 5.363929 5.054286 4.368778 2.803022 19 C 4.616269 5.258477 4.379810 3.839027 2.395226 20 C 4.226690 4.448578 3.132575 2.583295 1.395516 21 C 5.583633 4.610869 2.509004 1.473402 2.442240 22 C 6.768811 5.512851 3.576710 2.564202 3.640652 23 C 8.805828 7.214371 5.637508 4.737169 5.882250 24 C 8.974090 7.621527 5.685914 4.788317 5.792200 25 C 10.329049 9.047256 7.004463 6.153255 7.062847 26 C 11.440525 10.014409 8.094196 7.285655 8.286902 27 C 12.702578 11.339878 9.336057 8.545183 9.479688 28 C 12.960219 11.781834 9.621915 8.829087 9.616425 29 C 11.996482 10.978670 8.730603 7.926999 8.590365 30 C 10.655520 9.606074 7.391804 6.553906 7.258462 31 C 14.331026 13.191081 10.995558 10.223238 10.969011 32 H 1.081188 3.130105 4.442702 5.183738 4.665572 33 H 3.147060 1.079690 2.844807 3.319391 3.996017 34 H 4.166210 3.411060 3.750876 2.778805 2.175635 35 H 5.468453 6.306095 6.126599 5.453603 3.886992 36 H 5.844931 5.215938 2.928532 2.194517 2.681619 37 H 9.652928 7.950819 6.553037 5.687341 6.846575 38 H 11.414574 9.841425 8.106845 7.327195 8.434428 39 H 13.574633 12.126360 10.202586 9.434214 10.422005 40 H 12.385862 11.523701 9.205834 8.424952 8.952960 41 H 9.945208 9.060901 6.783487 5.941728 6.502561 42 H 3.745388 3.338214 1.087990 2.179768 2.842521 43 H 4.130248 2.792214 1.093023 2.155105 3.473866 16 17 18 19 20 16 C 0.000000 17 C 1.389135 0.000000 18 C 2.433417 1.400633 0.000000 19 C 2.764247 2.373812 1.375025 0.000000 20 C 2.405761 2.751108 2.398028 1.364907 0.000000 21 C 3.575131 4.727620 5.030511 4.287927 3.005561 22 C 4.542305 5.740825 6.164607 5.525779 4.314293 23 C 6.508268 7.735241 8.336686 7.849931 6.698211 24 C 6.612497 7.739185 8.113130 7.461686 6.338338 25 C 7.918443 8.962818 9.218457 8.504622 7.448872 26 C 9.069980 10.159071 10.504017 9.843201 8.769279 27 C 10.293057 11.322841 11.578768 10.874866 9.852323 28 C 10.503620 11.427652 11.517545 10.734784 9.797001 29 C 9.534346 10.385659 10.364215 9.526879 8.639874 30 C 8.203597 9.108458 9.155033 8.338023 7.388603 31 C 11.863384 12.741862 12.771106 11.968642 11.079650 32 H 4.607835 4.668225 4.866565 4.866157 4.748302 33 H 4.000128 5.088711 6.029360 5.972539 5.070896 34 H 1.083448 2.131502 3.400897 3.845899 3.402255 35 H 3.402932 2.150679 1.089306 2.173754 3.397889 36 H 3.972353 4.909174 4.903774 3.932221 2.700020 37 H 7.368360 8.600903 9.280535 8.862805 7.728011 38 H 9.133467 10.293800 10.771739 10.187060 9.068106 39 H 11.193789 12.252691 12.566333 11.895003 10.856211 40 H 9.932025 10.680545 10.520997 9.632013 8.840218 41 H 7.503265 8.331236 8.267383 7.393971 6.493448 42 H 4.045816 4.999206 5.092498 4.170687 2.931921 43 H 4.381500 5.609435 6.100666 5.448223 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385803 0.000000 23 C 3.805211 2.434068 0.000000 24 C 3.533152 2.225802 1.397201 0.000000 25 C 4.805083 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728632 3.021565 2.507216 1.401855 27 C 7.217852 5.985774 4.404546 3.776929 2.422605 28 C 7.412380 6.328907 5.211754 4.264850 2.795300 29 C 6.470146 5.545266 4.959905 3.756504 2.422478 30 C 5.105182 4.160520 3.782955 2.477246 1.402454 31 C 8.791589 7.742893 6.616398 5.694875 4.225345 32 H 6.491886 7.728916 9.826748 9.943936 11.275257 33 H 4.646008 5.302481 6.694203 7.278408 8.728884 34 H 3.892815 4.636088 6.309740 6.641236 8.012402 35 H 6.066620 7.164825 9.292622 9.037155 10.084943 36 H 1.084488 2.091693 4.468814 3.871740 4.921392 37 H 4.853926 3.498147 1.081906 2.231622 2.932367 38 H 6.198458 4.840965 2.722057 2.743031 2.165879 39 H 8.154141 6.877611 5.065591 4.656051 3.408263 40 H 6.955053 6.189612 5.905336 4.627026 3.408372 41 H 4.474730 3.767853 4.051189 2.664756 2.148400 42 H 2.696039 3.877693 6.077323 5.886204 7.077671 43 H 2.827406 3.535478 5.251512 5.441853 6.763354 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452954 3.718668 32 H 12.422410 13.664676 13.867062 12.855297 11.531061 33 H 9.583703 10.940013 11.499327 10.804962 9.430614 34 H 9.053023 10.331346 10.679827 9.821555 8.469903 35 H 11.375498 12.406382 12.285906 11.107169 9.949960 36 H 6.241177 7.312084 7.304075 6.218291 4.922226 37 H 2.891280 4.220262 5.258074 5.289252 4.299047 38 H 1.085378 2.133030 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242100 9.398412 9.543241 8.561836 7.279244 43 H 7.726467 8.990285 9.393282 8.624089 7.299917 31 32 33 34 35 31 C 0.000000 32 H 15.221624 0.000000 33 H 12.921040 4.162406 0.000000 34 H 12.066966 4.887608 3.509620 0.000000 35 H 13.497838 5.450141 6.993428 4.274083 0.000000 36 H 8.620242 6.651848 5.424936 4.526858 5.885080 37 H 6.589765 10.691239 7.325530 7.062775 10.222590 38 H 4.581574 12.432307 9.305384 8.990961 11.676915 39 H 2.669555 14.558527 11.661288 11.166526 13.400740 40 H 2.672983 13.189448 11.437139 10.318967 11.200260 41 H 4.599640 10.771166 8.994981 7.882184 9.040626 42 H 10.867419 4.587741 3.835100 4.497641 6.126771 43 H 10.771584 5.159825 2.782094 4.403892 7.179750 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589204 2.239262 0.000000 39 H 8.311661 4.673367 2.460142 0.000000 40 H 6.548547 6.312250 4.962924 4.304217 0.000000 41 H 4.120004 4.776192 4.300850 4.962620 2.486593 42 H 2.698298 7.054262 8.378090 10.311858 8.930652 43 H 3.401139 6.080631 7.637023 9.788670 9.188521 41 42 43 41 H 0.000000 42 H 6.579959 0.000000 43 H 6.825723 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406355 0.0578802 0.0550387 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4733696750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4284361888 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000168 -0.000100 0.000061 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2156 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2789 1285. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 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 0.000000589 -0.000000066 -0.000000080 2 9 -0.000000567 -0.000000394 0.000000328 3 9 -0.000000697 0.000000244 -0.000000030 4 8 0.000000156 0.000000209 -0.000000088 5 1 0.000000192 -0.000000116 0.000000038 6 7 -0.000000301 0.000000669 -0.000000346 7 7 -0.000000610 0.000000480 -0.000000238 8 7 -0.000000412 0.000000625 -0.000000309 9 7 0.000000228 0.000000020 -0.000000183 10 7 0.000000621 -0.000000609 0.000000200 11 6 -0.000000633 0.000000761 -0.000000367 12 6 0.000000009 0.000000681 -0.000000166 13 6 -0.000000238 0.000000518 -0.000000296 14 6 0.000000116 0.000000187 -0.000000042 15 6 -0.000000435 0.000000100 -0.000000022 16 6 -0.000000390 -0.000000125 0.000000025 17 6 -0.000000636 -0.000000404 0.000000153 18 6 -0.000000917 -0.000000168 0.000000339 19 6 -0.000001027 -0.000000299 0.000000024 20 6 -0.000000896 -0.000000033 -0.000000106 21 6 -0.000000105 0.000000109 -0.000000124 22 6 0.000000255 0.000000065 0.000000162 23 6 0.000000811 -0.000000202 0.000000026 24 6 0.000000500 -0.000000207 0.000000072 25 6 0.000000504 -0.000000186 0.000000119 26 6 0.000000861 -0.000000318 0.000000222 27 6 0.000000864 -0.000000295 0.000000175 28 6 0.000000570 -0.000000436 0.000000193 29 6 0.000000259 -0.000000426 0.000000231 30 6 0.000000217 -0.000000236 0.000000139 31 6 0.000000650 -0.000000537 0.000000233 32 1 -0.000000834 0.000000696 -0.000000309 33 1 0.000000149 0.000000554 -0.000000283 34 1 -0.000000139 -0.000000143 0.000000100 35 1 -0.000001148 -0.000000471 0.000000295 36 1 -0.000000342 0.000000084 -0.000000053 37 1 0.000000939 -0.000000211 0.000000064 38 1 0.000001080 -0.000000234 0.000000047 39 1 0.000001117 -0.000000372 0.000000113 40 1 0.000000027 -0.000000455 0.000000205 41 1 -0.000000017 -0.000000288 0.000000120 42 1 -0.000000379 0.000000577 -0.000000248 43 1 0.000000013 0.000000651 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001148 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000074 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 39 DE= -2.19D-10 DEPred=-2.30D-10 R= 9.55D-01 Trust test= 9.55D-01 RLast= 3.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00049 0.00193 0.00559 0.00610 0.00936 Eigenvalues --- 0.01218 0.01355 0.01505 0.01602 0.01796 Eigenvalues --- 0.01825 0.01876 0.01988 0.02025 0.02062 Eigenvalues --- 0.02066 0.02124 0.02129 0.02156 0.02165 Eigenvalues --- 0.02169 0.02185 0.02195 0.02201 0.02225 Eigenvalues --- 0.02271 0.02348 0.02424 0.02453 0.02482 Eigenvalues --- 0.02550 0.03775 0.04655 0.05312 0.05505 Eigenvalues --- 0.05746 0.06088 0.06449 0.07288 0.07564 Eigenvalues --- 0.08203 0.08302 0.09344 0.12622 0.14108 Eigenvalues --- 0.15375 0.15745 0.15859 0.15906 0.15981 Eigenvalues --- 0.16002 0.16009 0.16020 0.16025 0.16152 Eigenvalues --- 0.16228 0.16416 0.19463 0.21765 0.22054 Eigenvalues --- 0.22938 0.23276 0.23307 0.23551 0.23702 Eigenvalues --- 0.24000 0.24476 0.24804 0.24949 0.24965 Eigenvalues --- 0.25016 0.25030 0.25871 0.26031 0.26383 Eigenvalues --- 0.27416 0.30500 0.32694 0.34030 0.34419 Eigenvalues --- 0.34748 0.34914 0.35047 0.35266 0.35299 Eigenvalues --- 0.35317 0.35406 0.35477 0.35513 0.35840 Eigenvalues --- 0.36013 0.36193 0.36771 0.37337 0.40071 Eigenvalues --- 0.40800 0.41213 0.41684 0.42246 0.42331 Eigenvalues --- 0.42751 0.43878 0.44815 0.45463 0.45513 Eigenvalues --- 0.45743 0.46256 0.46578 0.47071 0.48639 Eigenvalues --- 0.49129 0.50533 0.51578 0.52282 0.53157 Eigenvalues --- 0.53955 0.54390 0.54888 0.56202 0.57900 Eigenvalues --- 0.60540 0.67867 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.24824208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92446 0.07554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 -0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 -0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 -0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 -0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 -0.00000 0.00001 0.00001 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 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1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10539 A7 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 -0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12039 0.00000 -0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 -0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A19 1.88803 0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 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-0.01196 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D99 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-5.271255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189113 5.321929 7.766811 2 9 0 -0.087930 7.408654 1.301285 3 9 0 3.020229 10.138241 4.855006 4 8 0 2.704742 5.902207 5.079789 5 1 0 1.752295 5.741560 5.042741 6 7 0 4.798110 6.207614 1.522613 7 7 0 4.794983 8.213655 2.572094 8 7 0 4.682142 7.206793 3.466495 9 7 0 1.889313 7.703743 8.785133 10 7 0 -0.107494 9.176166 15.968988 11 6 0 4.864955 7.562120 1.426293 12 6 0 4.673274 6.022843 2.822127 13 6 0 4.423037 7.484385 4.853056 14 6 0 2.922415 7.294599 5.179662 15 6 0 2.067513 8.088964 4.134099 16 6 0 1.310872 7.388526 3.191012 17 6 0 0.635109 8.094748 2.203951 18 6 0 0.636074 9.495120 2.176898 19 6 0 1.424520 10.148748 3.094405 20 6 0 2.149280 9.478704 4.037131 21 6 0 2.568828 7.821736 6.509329 22 6 0 2.207625 7.097617 7.634334 23 6 0 1.755036 5.482068 9.397811 24 6 0 1.646191 6.824174 9.770736 25 6 0 1.277053 7.307334 11.108844 26 6 0 1.214561 6.443266 12.210969 27 6 0 0.858146 6.919929 13.463297 28 6 0 0.560218 8.279592 13.629669 29 6 0 0.625471 9.153718 12.535275 30 6 0 0.982359 8.666774 11.287608 31 6 0 0.192108 8.774840 14.919730 32 1 0 4.975677 8.083846 0.485810 33 1 0 4.574567 5.080370 3.339557 34 1 0 1.290680 6.305727 3.159421 35 1 0 -0.025010 10.009503 1.480503 36 1 0 2.581972 8.898447 6.638312 37 1 0 1.580231 4.606229 10.008443 38 1 0 1.457923 5.391142 12.102084 39 1 0 0.812938 6.249774 14.315465 40 1 0 0.394868 10.205391 12.670897 41 1 0 1.036547 9.332354 10.432773 42 1 0 4.726220 8.511160 5.046795 43 1 0 4.998238 6.801693 5.483749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165359 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490448 4.579706 0.966610 0.000000 6 N 6.825050 5.036355 5.451196 4.138716 4.678194 7 N 6.491357 5.109386 3.473539 4.000054 4.633929 8 N 5.316072 5.242373 3.644627 2.866143 3.635308 9 N 2.607662 7.746261 4.759375 4.200004 4.227817 10 N 9.349078 14.773829 11.585717 11.713332 11.603370 11 C 7.237454 4.956839 4.668564 4.557396 5.107033 12 C 5.577834 5.186762 4.878694 2.997784 3.679995 13 C 4.261056 5.741919 3.001804 2.346750 3.194727 14 C 3.335041 4.910906 2.863786 1.412838 1.949322 15 C 4.568136 3.624030 2.372111 2.466232 2.536789 16 C 5.097065 2.351196 3.640290 2.778398 2.517192 17 C 6.406938 1.344737 4.110079 4.166661 3.852834 18 C 7.146648 2.375758 3.642810 5.061145 4.852651 19 C 6.761224 3.607062 2.376156 4.859406 4.829778 20 C 5.584878 4.095739 1.364720 3.766564 3.890384 21 C 2.823912 5.861120 2.882141 2.397217 2.672964 22 C 1.780719 6.743429 4.198855 2.863884 2.960164 23 C 1.695356 8.524201 6.627046 4.441146 4.362795 24 C 2.562659 8.664895 6.085673 4.896482 4.851520 25 C 3.992852 9.902609 7.082597 6.353124 6.282921 26 C 4.685904 11.029491 8.427542 7.305280 7.222537 27 C 6.064242 12.208541 9.441123 8.644587 8.549492 28 C 6.765661 12.376093 9.300588 9.129698 9.033160 29 C 6.313939 11.391081 8.104978 8.395235 8.309670 30 C 5.004023 10.122008 6.906265 7.010453 6.938878 31 C 8.189925 13.689666 10.543045 10.554136 10.449396 32 H 8.270797 5.173104 5.209049 5.569680 6.053273 33 H 5.034810 5.595922 5.504054 2.683294 3.362027 34 H 4.796153 2.563140 4.533708 2.418721 2.019472 35 H 8.148211 2.607776 4.547233 6.105431 5.836411 36 H 3.770852 6.150750 2.215703 3.379574 3.633201 37 H 2.430613 9.297901 7.696406 5.218785 5.096742 38 H 4.397047 11.095823 8.803175 7.150411 7.074162 39 H 6.755711 13.096696 10.463871 9.433845 9.334028 40 H 7.149656 11.718487 8.245313 9.026507 8.941877 41 H 4.951694 9.399423 5.974607 6.572916 6.516022 42 H 4.899652 6.198420 2.365287 3.300621 4.063857 43 H 3.910659 6.612905 3.929427 2.496474 3.443039 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965156 6.877847 6.027833 0.000000 10 N 15.542684 14.298164 13.532605 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453814 12 C 1.318508 2.208390 1.347971 6.792150 14.340123 13 C 3.586457 2.423420 1.437618 4.682853 12.122368 14 C 4.251326 3.339249 2.457497 3.772814 11.363548 15 C 4.220841 3.145552 2.839050 4.670361 12.082106 16 C 4.042145 3.633583 3.387385 5.632775 12.980143 17 C 4.621263 4.177824 4.331392 6.711026 13.827407 18 C 5.343999 4.369766 4.823916 6.960489 13.815802 19 C 5.420717 3.921405 4.405184 6.211157 13.001842 20 C 4.902972 3.278174 3.450013 5.075587 12.147171 21 C 5.695825 4.539954 3.755408 2.378014 9.923827 22 C 6.697451 5.793638 4.848303 1.339048 8.896438 23 C 8.473811 7.955706 6.835433 2.308517 7.765034 24 C 8.851343 7.979097 7.007628 1.343192 6.857522 25 C 10.271468 9.277572 8.367212 2.435495 5.387997 26 C 11.275563 10.433677 9.437845 3.712202 4.831074 27 C 12.594072 11.652928 10.707068 4.854162 3.507357 28 C 12.993600 11.840927 11.019585 5.056443 2.592701 29 C 12.139570 10.841288 10.123728 4.214651 3.511144 30 C 10.768591 9.523739 8.774380 2.830613 4.833486 31 C 14.397523 13.189599 12.401443 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862781 16.332808 33 H 2.149869 3.233428 2.132923 6.614149 14.078344 34 H 3.871799 4.033023 3.522531 5.827645 13.201490 35 H 6.141548 5.258229 5.827231 7.895491 14.512666 36 H 6.190495 4.679796 4.163272 2.552633 9.714519 37 H 9.215666 8.868339 7.692976 3.344640 7.698106 38 H 11.124239 10.484430 9.394976 4.066495 5.632928 39 H 13.399270 12.554691 11.557975 5.818692 3.484982 40 H 12.635466 11.194367 10.587414 4.857033 3.491286 41 H 10.163873 8.784509 8.144778 2.468663 5.655343 42 H 4.210861 2.493468 2.049552 4.761842 11.962497 43 H 4.010434 3.242327 2.081667 4.623662 11.901549 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234714 3.200131 1.547435 0.000000 15 C 3.928798 3.574929 2.535924 1.566868 0.000000 16 C 3.971885 3.647864 3.529469 2.561371 1.397330 17 C 4.333594 4.580580 4.662477 3.837559 2.403598 18 C 4.709919 5.363955 5.054302 4.368780 2.803021 19 C 4.616258 5.258482 4.379816 3.839030 2.395227 20 C 4.226661 4.448567 3.132572 2.583298 1.395516 21 C 5.583623 4.610874 2.509011 1.473402 2.442221 22 C 6.768821 5.512885 3.576751 2.564204 3.640611 23 C 8.805868 7.214442 5.637580 4.737175 5.882195 24 C 8.974114 7.621583 5.685977 4.788320 5.792140 25 C 10.329073 9.047315 7.004530 6.153258 7.062779 26 C 11.440561 10.014479 8.094266 7.285658 8.286838 27 C 12.702613 11.339950 9.336130 8.545186 9.479618 28 C 12.960243 11.781897 9.621988 8.829089 9.616347 29 C 11.996494 10.978721 8.730674 7.927000 8.590282 30 C 10.655531 9.606122 7.391872 6.553906 7.258382 31 C 14.331051 13.191146 10.995634 10.223240 10.968929 32 H 1.081188 3.130105 4.442702 5.183728 4.665561 33 H 3.147060 1.079690 2.844807 3.319397 3.996030 34 H 4.166256 3.411118 3.750905 2.778812 2.175638 35 H 5.468490 6.306131 6.126618 5.453604 3.886990 36 H 5.844906 5.215928 2.928520 2.194514 2.681607 37 H 9.652979 7.950902 6.553118 5.687348 6.846518 38 H 11.414619 9.841500 8.106909 7.327197 8.434372 39 H 13.574676 12.126438 10.202660 9.434217 10.421938 40 H 12.385866 11.523746 9.205904 8.424952 8.952873 41 H 9.945205 9.060937 6.783550 5.941727 6.502477 42 H 3.745391 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792210 1.093023 2.155102 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398026 1.364907 0.000000 21 C 3.575102 4.727587 5.030478 4.287905 3.005548 22 C 4.542236 5.740743 6.164528 5.525722 4.314260 23 C 6.508167 7.735112 8.336562 7.849846 6.698165 24 C 6.612390 7.739049 8.112994 7.461590 6.338284 25 C 7.918321 8.962658 9.218293 8.504505 7.448808 26 C 9.069864 10.158916 10.503859 9.843090 8.769219 27 C 10.292930 11.322669 11.578590 10.874740 9.852256 28 C 10.503478 11.427458 11.517344 10.734642 9.796926 29 C 9.534198 10.385459 10.364007 9.526730 8.639794 30 C 8.203457 9.108272 9.154841 8.337885 7.388528 31 C 11.863235 12.741657 12.770892 11.968491 11.079571 32 H 4.607860 4.668261 4.866583 4.866139 4.748266 33 H 4.000169 5.088753 6.029388 5.972549 5.070894 34 H 1.083448 2.131500 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932204 2.700011 37 H 7.368250 8.600763 9.280398 8.862713 7.727962 38 H 9.133366 10.293665 10.771601 10.186963 9.068053 39 H 11.193666 12.252523 12.566159 11.894882 10.856147 40 H 9.931869 10.680332 10.520774 9.631853 8.840133 41 H 7.503121 8.331046 8.267185 7.393826 6.493368 42 H 4.045842 4.999234 5.092522 4.170700 2.931924 43 H 4.381516 5.609453 6.100680 5.448229 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020210 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264850 2.795299 29 C 6.470150 5.545267 4.959900 3.756504 2.422478 30 C 5.105186 4.160521 3.782950 2.477246 1.402454 31 C 8.791590 7.742892 6.616395 5.694875 4.225344 32 H 6.491872 7.728917 9.826777 9.943948 11.275267 33 H 4.646023 5.302528 6.694293 7.278482 8.728962 34 H 3.892792 4.636025 6.309640 6.641134 8.012286 35 H 6.066581 7.164731 9.292470 9.036990 10.084743 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840961 2.722065 2.743029 2.165878 39 H 8.154139 6.877609 5.065594 4.656051 3.408263 40 H 6.955058 6.189613 5.905331 4.627026 3.408371 41 H 4.474736 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877729 6.077391 5.886266 7.077739 43 H 2.827426 3.535549 5.251634 5.441965 6.763474 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422433 13.664697 13.867070 12.855292 11.531055 33 H 9.583792 10.940104 11.499409 10.805033 9.430681 34 H 9.052913 10.331224 10.679691 9.821415 8.469771 35 H 11.375301 12.406159 12.285655 11.106911 9.949725 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891287 4.220265 5.258070 5.289244 4.299039 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242168 9.398485 9.543318 8.561913 7.279317 43 H 7.726589 8.990414 9.393414 8.624218 7.300040 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921124 4.162406 0.000000 34 H 12.066824 4.887648 3.509681 0.000000 35 H 13.497569 5.450178 6.993464 4.274080 0.000000 36 H 8.620244 6.651818 5.424936 4.526844 5.885049 37 H 6.589761 10.691278 7.325633 7.062665 10.222423 38 H 4.581575 12.432340 9.305478 8.990865 11.676743 39 H 2.669555 14.558557 11.661385 11.166409 13.400521 40 H 2.672982 13.189432 11.437203 10.318820 11.199982 41 H 4.599640 10.771146 8.995035 7.882049 9.040385 42 H 10.867500 4.587745 3.835098 4.497671 6.126798 43 H 10.771720 5.159827 2.782086 4.403915 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589194 2.239281 0.000000 39 H 8.311656 4.673373 2.460144 0.000000 40 H 6.548558 6.312239 4.962924 4.304217 0.000000 41 H 4.120018 4.776181 4.300850 4.962620 2.486593 42 H 2.698280 7.054339 8.378149 10.311930 8.930732 43 H 3.401137 6.080764 7.637136 9.788798 9.188650 41 42 43 41 H 0.000000 42 H 6.580031 0.000000 43 H 6.825840 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4750559147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4301224501 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000002 -0.000001 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2284 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3295 220. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000000071 0.000000186 2 9 -0.000000560 -0.000000465 0.000000224 3 9 -0.000000768 0.000000264 -0.000000029 4 8 0.000000201 -0.000000102 -0.000000178 5 1 0.000000232 -0.000000025 0.000000080 6 7 -0.000000225 0.000000498 -0.000000386 7 7 -0.000000602 0.000000683 -0.000000219 8 7 -0.000000366 0.000000566 -0.000000462 9 7 0.000000221 -0.000000129 0.000000185 10 7 0.000000662 -0.000000587 0.000000314 11 6 -0.000000617 0.000000782 -0.000000202 12 6 -0.000000108 0.000000627 -0.000000184 13 6 -0.000000082 0.000000415 -0.000000206 14 6 -0.000000376 0.000000660 -0.000000265 15 6 -0.000000210 -0.000000403 0.000000127 16 6 -0.000000317 -0.000000038 -0.000000001 17 6 -0.000000738 -0.000000222 0.000000204 18 6 -0.000001051 -0.000000396 0.000000136 19 6 -0.000000947 -0.000000026 0.000000092 20 6 -0.000000789 0.000000061 0.000000066 21 6 -0.000000131 -0.000000060 0.000000075 22 6 0.000000221 0.000000103 -0.000000086 23 6 0.000000764 0.000000021 -0.000000095 24 6 0.000000417 -0.000000225 0.000000097 25 6 0.000000573 -0.000000313 0.000000043 26 6 0.000000867 -0.000000267 -0.000000012 27 6 0.000000837 -0.000000258 0.000000167 28 6 0.000000615 -0.000000457 0.000000160 29 6 0.000000246 -0.000000399 0.000000277 30 6 0.000000253 -0.000000376 0.000000142 31 6 0.000000608 -0.000000555 0.000000126 32 1 -0.000000817 0.000000707 -0.000000344 33 1 0.000000135 0.000000596 -0.000000272 34 1 -0.000000128 -0.000000197 0.000000125 35 1 -0.000001141 -0.000000452 0.000000238 36 1 -0.000000382 0.000000143 -0.000000030 37 1 0.000001067 -0.000000089 -0.000000001 38 1 0.000001071 -0.000000178 0.000000057 39 1 0.000001132 -0.000000371 0.000000121 40 1 0.000000063 -0.000000481 0.000000213 41 1 0.000000006 -0.000000277 0.000000130 42 1 -0.000000416 0.000000611 -0.000000296 43 1 0.000000034 0.000000680 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001141 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000050 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 40 DE= -4.18D-11 DEPred=-5.27D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00047 0.00219 0.00517 0.00591 0.00972 Eigenvalues --- 0.01215 0.01356 0.01511 0.01596 0.01796 Eigenvalues --- 0.01813 0.01844 0.01985 0.02028 0.02062 Eigenvalues --- 0.02067 0.02124 0.02129 0.02158 0.02164 Eigenvalues --- 0.02170 0.02186 0.02195 0.02201 0.02218 Eigenvalues --- 0.02271 0.02342 0.02422 0.02453 0.02482 Eigenvalues --- 0.02560 0.03762 0.04649 0.05310 0.05511 Eigenvalues --- 0.05742 0.06110 0.06448 0.07288 0.07492 Eigenvalues --- 0.08204 0.08295 0.09352 0.12628 0.14101 Eigenvalues --- 0.15263 0.15729 0.15858 0.15925 0.15989 Eigenvalues --- 0.16002 0.16009 0.16017 0.16031 0.16158 Eigenvalues --- 0.16227 0.16431 0.19432 0.21860 0.22056 Eigenvalues --- 0.22950 0.23228 0.23407 0.23568 0.23716 Eigenvalues --- 0.23994 0.24489 0.24811 0.24952 0.24967 Eigenvalues --- 0.25017 0.25047 0.25852 0.26008 0.26418 Eigenvalues --- 0.27409 0.30519 0.32688 0.34083 0.34417 Eigenvalues --- 0.34750 0.34913 0.35037 0.35267 0.35299 Eigenvalues --- 0.35315 0.35406 0.35469 0.35524 0.35834 Eigenvalues --- 0.36017 0.36193 0.36797 0.37275 0.40175 Eigenvalues --- 0.40712 0.41248 0.41689 0.42248 0.42334 Eigenvalues --- 0.42684 0.43864 0.44811 0.45441 0.45508 Eigenvalues --- 0.45775 0.46230 0.46580 0.47201 0.48626 Eigenvalues --- 0.48998 0.50396 0.51563 0.52292 0.53143 Eigenvalues --- 0.53953 0.54401 0.54897 0.56203 0.57892 Eigenvalues --- 0.60523 0.67816 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.68601880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72264 0.26741 0.00995 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 -0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 -0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 -0.00000 2.64057 R24 2.63714 0.00000 -0.00000 0.00000 0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 -0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 -0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 -0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 -0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 -0.00000 0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 -0.00000 0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 -0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 -0.00000 0.00000 -0.00000 0.00000 0.01330 D79 -2.96909 0.00000 -0.00001 -0.00000 -0.00001 -2.96910 D80 0.17057 -0.00000 -0.00001 -0.00000 -0.00001 0.17056 D81 0.19128 -0.00000 -0.00001 -0.00000 -0.00001 0.19126 D82 -2.95225 -0.00000 -0.00001 0.00000 -0.00001 -2.95226 D83 -3.13655 -0.00000 -0.00000 0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 -0.00000 0.00000 -0.00000 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11960 0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D87 3.13692 0.00000 0.00000 -0.00000 0.00000 3.13692 D88 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 -0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 -0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.593787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189109 5.321933 7.766811 2 9 0 -0.087900 7.408650 1.301239 3 9 0 3.020198 10.138247 4.855007 4 8 0 2.704716 5.902212 5.079786 5 1 0 1.752269 5.741566 5.042740 6 7 0 4.798128 6.207610 1.522633 7 7 0 4.794993 8.213653 2.572110 8 7 0 4.682135 7.206794 3.466511 9 7 0 1.889293 7.703745 8.785133 10 7 0 -0.107461 9.176158 15.969004 11 6 0 4.864980 7.562115 1.426312 12 6 0 4.673272 6.022842 2.822146 13 6 0 4.423014 7.484389 4.853068 14 6 0 2.922388 7.294605 5.179659 15 6 0 2.067500 8.088967 4.134084 16 6 0 1.310875 7.388527 3.190986 17 6 0 0.635124 8.094747 2.203915 18 6 0 0.636087 9.495119 2.176861 19 6 0 1.424517 10.148748 3.094379 20 6 0 2.149264 9.478707 4.037118 21 6 0 2.568793 7.821742 6.509324 22 6 0 2.207603 7.097621 7.634332 23 6 0 1.755043 5.482069 9.397814 24 6 0 1.646187 6.824174 9.770738 25 6 0 1.277056 7.307332 11.108849 26 6 0 1.214567 6.443263 12.210973 27 6 0 0.858160 6.919924 13.463304 28 6 0 0.560236 8.279587 13.629679 29 6 0 0.625485 9.153715 12.535287 30 6 0 0.982366 8.666772 11.287617 31 6 0 0.192134 8.774834 14.919743 32 1 0 4.975718 8.083839 0.485829 33 1 0 4.574553 5.080371 3.339577 34 1 0 1.290686 6.305728 3.159397 35 1 0 -0.024985 10.009500 1.480453 36 1 0 2.581925 8.898453 6.638306 37 1 0 1.580252 4.606229 10.008449 38 1 0 1.457926 5.391138 12.102085 39 1 0 0.812955 6.249768 14.315470 40 1 0 0.394885 10.205388 12.670912 41 1 0 1.036550 9.332354 10.432783 42 1 0 4.726195 8.511165 5.046807 43 1 0 4.998209 6.801699 5.483770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165388 0.000000 3 F 5.689130 5.453461 0.000000 4 O 2.796905 4.934114 4.253710 0.000000 5 H 2.790607 4.490459 4.579705 0.966610 0.000000 6 N 6.825039 5.036346 5.451207 4.138717 4.678205 7 N 6.491348 5.109383 3.473554 4.000057 4.633939 8 N 5.316057 5.242365 3.644636 2.866143 3.635313 9 N 2.607662 7.746293 4.759374 4.200004 4.227817 10 N 9.349078 14.773890 11.585716 11.713332 11.603374 11 C 7.237446 4.956835 4.668578 4.557400 5.107046 12 C 5.577817 5.186751 4.878702 2.997783 3.680001 13 C 4.261038 5.741914 3.001809 2.346750 3.194728 14 C 3.335040 4.910905 2.863786 1.412839 1.949322 15 C 4.568147 3.624030 2.372112 2.466231 2.536793 16 C 5.097086 2.351196 3.640290 2.778398 2.517202 17 C 6.406963 1.344737 4.110080 4.166660 3.852843 18 C 7.146671 2.375757 3.642810 5.061145 4.852658 19 C 6.761240 3.607062 2.376156 4.859405 4.829781 20 C 5.584887 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861128 2.882139 2.397217 2.672960 22 C 1.780719 6.743452 4.198853 2.863883 2.960163 23 C 1.695355 8.524242 6.627044 4.441145 4.362800 24 C 2.562659 8.664935 6.085672 4.896482 4.851522 25 C 3.992852 9.902656 7.082596 6.353123 6.282924 26 C 4.685903 11.029537 8.427541 7.305279 7.222539 27 C 6.064242 12.208592 9.441122 8.644586 8.549495 28 C 6.765661 12.376149 9.300586 9.129698 9.033163 29 C 6.313940 11.391137 8.104977 8.395234 8.309673 30 C 5.004024 10.122060 6.906263 7.010453 6.938881 31 C 8.189926 13.689724 10.543043 10.554136 10.449399 32 H 8.270793 5.173103 5.209066 5.569685 6.053288 33 H 5.034789 5.595908 5.504058 2.683289 3.362028 34 H 4.796174 2.563141 4.533708 2.418719 2.019484 35 H 8.148239 2.607775 4.547233 6.105430 5.836418 36 H 3.770852 6.150753 2.215700 3.379574 3.633194 37 H 2.430613 9.297947 7.696404 5.218784 5.096749 38 H 4.397047 11.095865 8.803174 7.150410 7.074164 39 H 6.755710 13.096747 10.463870 9.433844 9.334030 40 H 7.149656 11.718545 8.245311 9.026507 8.941880 41 H 4.951694 9.399475 5.974605 6.572916 6.516025 42 H 4.899636 6.198414 2.365293 3.300621 4.063857 43 H 3.910630 6.612901 3.929430 2.496475 3.443039 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965152 6.877845 6.027824 0.000000 10 N 15.542674 14.298155 13.532589 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453809 12 C 1.318508 2.208390 1.347971 6.792141 14.340108 13 C 3.586457 2.423420 1.437618 4.682840 12.122348 14 C 4.251329 3.339253 2.457497 3.772814 11.363547 15 C 4.220843 3.145557 2.839049 4.670376 12.082126 16 C 4.042140 3.633582 3.387379 5.632798 12.980180 17 C 4.621259 4.177824 4.331386 6.711054 13.827457 18 C 5.343998 4.369769 4.823913 6.960518 13.815854 19 C 5.420720 3.921411 4.405185 6.211178 13.001879 20 C 4.902978 3.278184 3.450017 5.075601 12.147191 21 C 5.695827 4.539958 3.755408 2.378014 9.923826 22 C 6.697448 5.793635 4.848294 1.339049 8.896438 23 C 8.473798 7.955695 6.835415 2.308516 7.765034 24 C 8.851335 7.979090 7.007614 1.343191 6.857522 25 C 10.271459 9.277565 8.367198 2.435494 5.387997 26 C 11.275551 10.433667 9.437829 3.712203 4.831074 27 C 12.594060 11.652917 10.707051 4.854162 3.507357 28 C 12.993590 11.840919 11.019570 5.056443 2.592701 29 C 12.139565 10.841282 10.123715 4.214650 3.511144 30 C 10.768585 9.523734 8.774368 2.830612 4.833486 31 C 14.397513 13.189590 12.401427 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862784 16.332807 33 H 2.149869 3.233428 2.132923 6.614136 14.078323 34 H 3.871792 4.033020 3.522522 5.827666 13.201524 35 H 6.141544 5.258229 5.827226 7.895525 14.512732 36 H 6.190501 4.679804 4.163277 2.552633 9.714518 37 H 9.215651 8.868326 7.692955 3.344640 7.698107 38 H 11.124225 10.484418 9.394959 4.066497 5.632928 39 H 13.399256 12.554680 11.557957 5.818693 3.484982 40 H 12.635462 11.194363 10.587402 4.857031 3.491286 41 H 10.163871 8.784507 8.144767 2.468661 5.655343 42 H 4.210860 2.493466 2.049552 4.761830 11.962476 43 H 4.010434 3.242325 2.081667 4.623639 11.901515 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234718 3.200131 1.547436 0.000000 15 C 3.928804 3.574927 2.535922 1.566867 0.000000 16 C 3.971884 3.647856 3.529464 2.561370 1.397330 17 C 4.333595 4.580572 4.662474 3.837558 2.403598 18 C 4.709922 5.363951 5.054299 4.368780 2.803022 19 C 4.616265 5.258481 4.379815 3.839029 2.395227 20 C 4.226670 4.448570 3.132573 2.583297 1.395516 21 C 5.583627 4.610873 2.509009 1.473402 2.442226 22 C 6.768820 5.512876 3.576739 2.564204 3.640622 23 C 8.805859 7.214424 5.637559 4.737174 5.882211 24 C 8.974109 7.621569 5.685959 4.788320 5.792156 25 C 10.329067 9.047300 7.004512 6.153257 7.062797 26 C 11.440553 10.014462 8.094247 7.285658 8.286855 27 C 12.702605 11.339932 9.336110 8.545186 9.479636 28 C 12.960238 11.781882 9.621969 8.829088 9.616367 29 C 11.996492 10.978708 8.730656 7.926999 8.590302 30 C 10.655529 9.606110 7.391854 6.553906 7.258402 31 C 14.331046 13.191130 10.995615 10.223239 10.968950 32 H 1.081188 3.130105 4.442702 5.183733 4.665568 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166253 3.411107 3.750899 2.778810 2.175637 35 H 5.468490 6.306124 6.126615 5.453603 3.886991 36 H 5.844914 5.215932 2.928525 2.194515 2.681609 37 H 9.652967 7.950881 6.553095 5.687346 6.846534 38 H 11.414608 9.841482 8.106891 7.327197 8.434388 39 H 13.574666 12.126419 10.202640 9.434217 10.421956 40 H 12.385866 11.523735 9.205886 8.424952 8.952894 41 H 9.945207 9.060927 6.783533 5.941727 6.502497 42 H 3.745389 3.338213 1.087990 2.179768 2.842530 43 H 4.130248 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575108 4.727594 5.030485 4.287910 3.005551 22 C 4.542254 5.740764 6.164548 5.525737 4.314270 23 C 6.508194 7.735147 8.336595 7.849869 6.698178 24 C 6.612418 7.739084 8.113028 7.461615 6.338299 25 C 7.918352 8.962697 9.218333 8.504535 7.448825 26 C 9.069893 10.158954 10.503898 9.843118 8.769235 27 C 10.292962 11.322711 11.578633 10.874772 9.852273 28 C 10.503512 11.427504 11.517392 10.734677 9.796945 29 C 9.534233 10.385506 10.364056 9.526766 8.639814 30 C 8.203491 9.108316 9.154886 8.337919 7.388547 31 C 11.863270 12.741705 12.770942 11.968527 11.079591 32 H 4.607863 4.668264 4.866590 4.866149 4.748279 33 H 4.000157 5.088742 6.029381 5.972545 5.070892 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972337 4.909154 4.903752 3.932206 2.700012 37 H 7.368280 8.600801 9.280435 8.862738 7.727975 38 H 9.133393 10.293700 10.771637 10.186988 9.068068 39 H 11.193697 12.252564 12.566202 11.894912 10.856164 40 H 9.931906 10.680381 10.520826 9.631891 8.840153 41 H 7.503155 8.331091 8.267231 7.393861 6.493387 42 H 4.045837 4.999230 5.092518 4.170699 2.931924 43 H 4.381513 5.609450 6.100678 5.448229 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020210 4.728630 3.021567 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264849 2.795299 29 C 6.470149 5.545266 4.959901 3.756504 2.422478 30 C 5.105185 4.160521 3.782951 2.477245 1.402454 31 C 8.791589 7.742892 6.616395 5.694874 4.225344 32 H 6.491878 7.728918 9.826771 9.943947 11.275265 33 H 4.646018 5.302516 6.694269 7.278463 8.728942 34 H 3.892797 4.636041 6.309667 6.641160 8.012314 35 H 6.066590 7.164755 9.292510 9.037032 10.084792 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853927 3.498147 1.081906 2.231622 2.932365 38 H 6.198454 4.840962 2.722063 2.743029 2.165878 39 H 8.154140 6.877609 5.065593 4.656051 3.408263 40 H 6.955056 6.189612 5.905332 4.627026 3.408371 41 H 4.474734 3.767854 4.051184 2.664756 2.148400 42 H 2.696042 3.877718 6.077371 5.886248 7.077720 43 H 2.827421 3.535529 5.251599 5.441935 6.763442 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422429 13.664693 13.867069 12.855294 11.531058 33 H 9.583770 10.940081 11.499389 10.805015 9.430664 34 H 9.052941 10.331254 10.679723 9.821447 8.469802 35 H 11.375350 12.406214 12.285714 11.106972 9.949781 36 H 6.241173 7.312082 7.304076 6.218295 4.922231 37 H 2.891285 4.220264 5.258071 5.289246 4.299041 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242149 9.398466 9.543298 8.561893 7.279298 43 H 7.726556 8.990380 9.393380 8.624185 7.300009 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921103 4.162407 0.000000 34 H 12.066858 4.887648 3.509665 0.000000 35 H 13.497632 5.450181 6.993454 4.274081 0.000000 36 H 8.620243 6.651828 5.424936 4.526845 5.885053 37 H 6.589761 10.691269 7.325606 7.062695 10.222467 38 H 4.581574 12.432333 9.305455 8.990891 11.676787 39 H 2.669555 14.558550 11.661361 11.166438 13.400575 40 H 2.672982 13.189437 11.437187 10.318853 11.200046 41 H 4.599639 10.771152 8.995021 7.882080 9.040442 42 H 10.867479 4.587744 3.835098 4.497665 6.126794 43 H 10.771685 5.159826 2.782089 4.403910 7.179764 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589197 2.239277 0.000000 39 H 8.311657 4.673371 2.460144 0.000000 40 H 6.548554 6.312241 4.962924 4.304217 0.000000 41 H 4.120013 4.776184 4.300850 4.962620 2.486593 42 H 2.698287 7.054316 8.378132 10.311910 8.930712 43 H 3.401141 6.080726 7.637105 9.788764 9.188618 41 42 43 41 H 0.000000 42 H 6.580013 0.000000 43 H 6.825810 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406312 0.0578806 0.0550390 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4743924479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4294589988 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3280 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2645 583. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000625 0.000000013 -0.000000084 2 9 -0.000000584 -0.000000445 0.000000264 3 9 -0.000000831 0.000000177 -0.000000122 4 8 0.000000171 0.000000096 -0.000000101 5 1 0.000000210 -0.000000083 0.000000029 6 7 -0.000000315 0.000000742 -0.000000289 7 7 -0.000000608 0.000000662 -0.000000341 8 7 -0.000000291 0.000000604 -0.000000228 9 7 0.000000209 -0.000000047 -0.000000005 10 7 0.000000623 -0.000000592 0.000000272 11 6 -0.000000612 0.000000591 -0.000000304 12 6 -0.000000081 0.000000587 -0.000000368 13 6 -0.000000189 0.000000502 -0.000000240 14 6 -0.000000138 0.000000281 -0.000000061 15 6 -0.000000428 -0.000000036 0.000000035 16 6 -0.000000391 -0.000000170 0.000000080 17 6 -0.000000612 -0.000000367 0.000000165 18 6 -0.000000924 -0.000000205 0.000000218 19 6 -0.000000980 -0.000000261 0.000000149 20 6 -0.000000741 0.000000157 -0.000000005 21 6 -0.000000090 0.000000110 -0.000000080 22 6 0.000000186 -0.000000014 -0.000000029 23 6 0.000000727 -0.000000139 0.000000004 24 6 0.000000472 -0.000000087 0.000000126 25 6 0.000000527 -0.000000191 0.000000106 26 6 0.000000843 -0.000000254 0.000000078 27 6 0.000000872 -0.000000360 0.000000158 28 6 0.000000592 -0.000000446 0.000000201 29 6 0.000000271 -0.000000397 0.000000144 30 6 0.000000255 -0.000000340 0.000000121 31 6 0.000000624 -0.000000521 0.000000250 32 1 -0.000000834 0.000000692 -0.000000280 33 1 0.000000175 0.000000568 -0.000000270 34 1 -0.000000121 -0.000000145 0.000000087 35 1 -0.000001174 -0.000000446 0.000000277 36 1 -0.000000315 0.000000086 -0.000000028 37 1 0.000001010 -0.000000225 0.000000084 38 1 0.000001086 -0.000000240 0.000000054 39 1 0.000001123 -0.000000382 0.000000143 40 1 0.000000043 -0.000000445 0.000000226 41 1 -0.000000002 -0.000000296 0.000000152 42 1 -0.000000414 0.000000616 -0.000000279 43 1 0.000000028 0.000000652 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 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 41 DE= 2.36D-11 DEPred=-8.59D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 ITU= 0 Eigenvalues --- 0.00040 0.00222 0.00543 0.00613 0.00944 Eigenvalues --- 0.01212 0.01355 0.01515 0.01605 0.01796 Eigenvalues --- 0.01828 0.01871 0.01988 0.02027 0.02062 Eigenvalues --- 0.02064 0.02124 0.02129 0.02154 0.02166 Eigenvalues --- 0.02169 0.02189 0.02195 0.02201 0.02223 Eigenvalues --- 0.02272 0.02348 0.02425 0.02452 0.02482 Eigenvalues --- 0.02559 0.03782 0.04645 0.05331 0.05510 Eigenvalues --- 0.05744 0.06132 0.06454 0.07293 0.07546 Eigenvalues --- 0.08203 0.08298 0.09354 0.12628 0.14114 Eigenvalues --- 0.15397 0.15778 0.15861 0.15942 0.15982 Eigenvalues --- 0.15999 0.16010 0.16015 0.16036 0.16161 Eigenvalues --- 0.16242 0.16415 0.19497 0.21857 0.22056 Eigenvalues --- 0.22955 0.23273 0.23395 0.23552 0.23724 Eigenvalues --- 0.23995 0.24479 0.24838 0.24948 0.24969 Eigenvalues --- 0.25019 0.25042 0.25861 0.26042 0.26486 Eigenvalues --- 0.27419 0.30565 0.32683 0.34148 0.34426 Eigenvalues --- 0.34754 0.34916 0.35023 0.35266 0.35296 Eigenvalues --- 0.35314 0.35407 0.35481 0.35526 0.35842 Eigenvalues --- 0.36019 0.36218 0.36845 0.37311 0.40098 Eigenvalues --- 0.40758 0.41214 0.41696 0.42237 0.42334 Eigenvalues --- 0.42870 0.43886 0.44818 0.45463 0.45608 Eigenvalues --- 0.45793 0.46251 0.46599 0.47178 0.48694 Eigenvalues --- 0.49020 0.50439 0.51590 0.52285 0.53086 Eigenvalues --- 0.54005 0.54358 0.54840 0.56207 0.57955 Eigenvalues --- 0.60519 0.67789 1.26169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.28625784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.01583794D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86491 -0.00000 0.00000 -0.00001 -0.00001 1.86490 A27 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A28 2.11680 0.00000 0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A32 2.06952 0.00000 0.00000 -0.00000 -0.00000 2.06952 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11962 -0.00000 0.00000 -0.00000 -0.00000 2.11962 A36 2.05192 -0.00000 0.00000 0.00000 0.00000 2.05192 A37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A38 2.15329 0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 0.00000 0.00000 -0.00000 -0.00000 2.13175 A40 2.06807 0.00000 0.00000 -0.00000 -0.00000 2.06807 A41 2.11246 0.00000 0.00000 0.00000 0.00000 2.11246 A42 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 -0.00000 0.00000 0.00000 0.00000 2.22461 A44 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 A45 2.01018 0.00000 0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 -0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09687 -0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 -0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00000 0.00000 3.08175 D3 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 -0.00000 -0.00000 3.11976 D5 -2.88501 0.00000 0.00000 0.00001 0.00001 -2.88500 D6 -0.82781 0.00000 0.00000 0.00001 0.00001 -0.82780 D7 1.26603 -0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.01258 0.00000 0.00000 0.00000 0.00000 -0.01258 D11 3.12810 -0.00000 0.00000 0.00000 0.00000 3.12810 D12 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 -0.00000 0.00000 -0.00000 -0.00000 -3.12788 D16 0.01712 -0.00000 0.00000 -0.00000 -0.00000 0.01712 D17 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12361 D18 3.00562 -0.00000 0.00000 -0.00000 -0.00000 3.00562 D19 -0.13510 -0.00000 0.00000 -0.00000 -0.00000 -0.13510 D20 1.73477 -0.00000 0.00000 -0.00000 -0.00000 1.73476 D21 -0.37357 0.00000 0.00000 -0.00000 -0.00000 -0.37358 D22 -2.46262 -0.00000 0.00000 -0.00000 -0.00000 -2.46262 D23 -1.23929 -0.00000 0.00000 -0.00000 -0.00000 -1.23929 D24 2.93555 0.00000 0.00000 -0.00000 -0.00000 2.93555 D25 0.84651 0.00000 0.00000 -0.00000 -0.00000 0.84651 D26 0.01222 -0.00000 0.00000 -0.00000 -0.00000 0.01222 D27 -3.07790 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-3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98193 0.00000 0.00000 0.00001 0.00001 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03330 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00001 0.00001 0.07556 D72 -3.12458 0.00000 0.00000 0.00001 0.00001 -3.12457 D73 -3.07282 -0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D75 0.00952 -0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 0.00000 0.00000 0.00000 0.00000 -3.11037 D78 0.01330 -0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96910 -0.00000 0.00000 0.00001 0.00001 -2.96909 D80 0.17056 0.00000 0.00000 0.00001 0.00001 0.17057 D81 0.19126 0.00000 0.00000 0.00001 0.00001 0.19128 D82 -2.95226 0.00000 0.00000 0.00002 0.00002 -2.95225 D83 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00000 0.00000 0.02006 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 -0.00000 0.00000 0.00000 0.00000 -3.11960 D87 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.810783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189117 5.321929 7.766812 2 9 0 -0.087938 7.408655 1.301292 3 9 0 3.020234 10.138240 4.855004 4 8 0 2.704743 5.902206 5.079788 5 1 0 1.752296 5.741560 5.042744 6 7 0 4.798108 6.207615 1.522609 7 7 0 4.794986 8.213655 2.572093 8 7 0 4.682142 7.206792 3.466492 9 7 0 1.889319 7.703744 8.785134 10 7 0 -0.107506 9.176166 15.968984 11 6 0 4.864956 7.562121 1.426292 12 6 0 4.673272 6.022843 2.822124 13 6 0 4.423039 7.484383 4.853054 14 6 0 2.922417 7.294598 5.179661 15 6 0 2.067515 8.088963 4.134099 16 6 0 1.310871 7.388527 3.191014 17 6 0 0.635105 8.094749 2.203956 18 6 0 0.636070 9.495121 2.176904 19 6 0 1.424520 10.148748 3.094408 20 6 0 2.149282 9.478703 4.037132 21 6 0 2.568832 7.821736 6.509329 22 6 0 2.207630 7.097617 7.634335 23 6 0 1.755039 5.482068 9.397812 24 6 0 1.646195 6.824174 9.770737 25 6 0 1.277056 7.307334 11.108844 26 6 0 1.214562 6.443267 12.210969 27 6 0 0.858144 6.919930 13.463296 28 6 0 0.560214 8.279592 13.629667 29 6 0 0.625469 9.153719 12.535273 30 6 0 0.982361 8.666774 11.287607 31 6 0 0.192100 8.774840 14.919727 32 1 0 4.975680 8.083847 0.485809 33 1 0 4.574562 5.080370 3.339553 34 1 0 1.290678 6.305727 3.159424 35 1 0 -0.025016 10.009504 1.480511 36 1 0 2.581975 8.898446 6.638312 37 1 0 1.580233 4.606229 10.008444 38 1 0 1.457925 5.391143 12.102085 39 1 0 0.812935 6.249775 14.315464 40 1 0 0.394865 10.205391 12.670895 41 1 0 1.036549 9.332354 10.432772 42 1 0 4.726224 8.511157 5.046793 43 1 0 4.998240 6.801689 5.483746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165357 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790599 4.490449 4.579706 0.966610 0.000000 6 N 6.825052 5.036360 5.451193 4.138716 4.678197 7 N 6.491358 5.109394 3.473536 4.000056 4.633933 8 N 5.316073 5.242376 3.644625 2.866143 3.635309 9 N 2.607662 7.746258 4.759376 4.200005 4.227815 10 N 9.349078 14.773817 11.585720 11.713332 11.603366 11 C 7.237456 4.956848 4.668560 4.557398 5.107037 12 C 5.577835 5.186764 4.878691 2.997783 3.679996 13 C 4.261056 5.741922 3.001803 2.346750 3.194728 14 C 3.335041 4.910906 2.863786 1.412838 1.949322 15 C 4.568136 3.624030 2.372111 2.466231 2.536790 16 C 5.097064 2.351196 3.640290 2.778398 2.517193 17 C 6.406937 1.344737 4.110079 4.166661 3.852835 18 C 7.146647 2.375758 3.642810 5.061145 4.852652 19 C 6.761223 3.607062 2.376155 4.859406 4.829778 20 C 5.584878 4.095739 1.364720 3.766564 3.890385 21 C 2.823912 5.861118 2.882142 2.397218 2.672963 22 C 1.780719 6.743427 4.198856 2.863885 2.960162 23 C 1.695355 8.524197 6.627047 4.441146 4.362793 24 C 2.562659 8.664891 6.085675 4.896483 4.851518 25 C 3.992852 9.902603 7.082599 6.353124 6.282919 26 C 4.685903 11.029485 8.427544 7.305281 7.222534 27 C 6.064242 12.208533 9.441125 8.644588 8.549489 28 C 6.765661 12.376084 9.300590 9.129699 9.033156 29 C 6.313939 11.391072 8.104980 8.395235 8.309666 30 C 5.004023 10.122000 6.906267 7.010453 6.938875 31 C 8.189925 13.689655 10.543047 10.554137 10.449392 32 H 8.270800 5.173115 5.209046 5.569682 6.053278 33 H 5.034811 5.595920 5.504051 2.683292 3.362026 34 H 4.796152 2.563140 4.533708 2.418721 2.019473 35 H 8.148209 2.607776 4.547233 6.105430 5.836411 36 H 3.770852 6.150748 2.215704 3.379575 3.633199 37 H 2.430613 9.297897 7.696407 5.218786 5.096740 38 H 4.397047 11.095818 8.803176 7.150412 7.074160 39 H 6.755711 13.096689 10.463873 9.433846 9.334025 40 H 7.149655 11.718477 8.245315 9.026507 8.941873 41 H 4.951693 9.399416 5.974609 6.572916 6.516018 42 H 4.899652 6.198423 2.365286 3.300621 4.063857 43 H 3.910659 6.612907 3.929427 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965157 6.877848 6.027833 0.000000 10 N 15.542686 14.298166 13.532607 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453816 12 C 1.318508 2.208390 1.347971 6.792151 14.340126 13 C 3.586457 2.423420 1.437618 4.682853 12.122371 14 C 4.251326 3.339250 2.457496 3.772814 11.363548 15 C 4.220840 3.145554 2.839050 4.670361 12.082103 16 C 4.042147 3.633587 3.387386 5.632774 12.980137 17 C 4.621266 4.177831 4.331395 6.711024 13.827398 18 C 5.344002 4.369773 4.823919 6.960487 13.815793 19 C 5.420717 3.921408 4.405185 6.211155 13.001836 20 C 4.902970 3.278175 3.450013 5.075587 12.147169 21 C 5.695825 4.539954 3.755408 2.378014 9.923827 22 C 6.697452 5.793638 4.848303 1.339048 8.896438 23 C 8.473813 7.955707 6.835434 2.308516 7.765033 24 C 8.851345 7.979098 7.007629 1.343192 6.857522 25 C 10.271469 9.277573 8.367213 2.435494 5.387997 26 C 11.275565 10.433678 9.437847 3.712202 4.831074 27 C 12.594075 11.652929 10.707069 4.854162 3.507357 28 C 12.993601 11.840928 11.019587 5.056443 2.592701 29 C 12.139572 10.841289 10.123729 4.214651 3.511144 30 C 10.768592 9.523739 8.774381 2.830613 4.833486 31 C 14.397525 13.189600 12.401445 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332809 33 H 2.149870 3.233428 2.132923 6.614149 14.078346 34 H 3.871803 4.033029 3.522533 5.827644 13.201484 35 H 6.141552 5.258236 5.827234 7.895488 14.512653 36 H 6.190495 4.679796 4.163272 2.552633 9.714519 37 H 9.215668 8.868341 7.692977 3.344640 7.698105 38 H 11.124242 10.484431 9.394978 4.066495 5.632928 39 H 13.399273 12.554693 11.557977 5.818692 3.484983 40 H 12.635467 11.194368 10.587415 4.857033 3.491286 41 H 10.163873 8.784509 8.144778 2.468663 5.655343 42 H 4.210861 2.493467 2.049552 4.761842 11.962501 43 H 4.010434 3.242327 2.081667 4.623663 11.901555 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234715 3.200130 1.547435 0.000000 15 C 3.928800 3.574927 2.535924 1.566868 0.000000 16 C 3.971889 3.647864 3.529470 2.561371 1.397330 17 C 4.333601 4.580581 4.662480 3.837559 2.403598 18 C 4.709925 5.363956 5.054304 4.368780 2.803022 19 C 4.616260 5.258481 4.379817 3.839030 2.395227 20 C 4.226661 4.448566 3.132573 2.583297 1.395516 21 C 5.583623 4.610874 2.509011 1.473402 2.442221 22 C 6.768821 5.512885 3.576751 2.564204 3.640611 23 C 8.805869 7.214443 5.637580 4.737176 5.882195 24 C 8.974115 7.621584 5.685977 4.788321 5.792139 25 C 10.329073 9.047316 7.004531 6.153258 7.062778 26 C 11.440563 10.014481 8.094267 7.285659 8.286837 27 C 12.702615 11.339952 9.336132 8.545187 9.479617 28 C 12.960244 11.781899 9.621991 8.829089 9.616345 29 C 11.996495 10.978722 8.730676 7.927000 8.590280 30 C 10.655531 9.606123 7.391873 6.553906 7.258381 31 C 14.331053 13.191148 10.995637 10.223240 10.968927 32 H 1.081188 3.130105 4.442702 5.183729 4.665562 33 H 3.147060 1.079691 2.844806 3.319395 3.996026 34 H 4.166262 3.411120 3.750907 2.778812 2.175638 35 H 5.468497 6.306132 6.126621 5.453603 3.886990 36 H 5.844906 5.215928 2.928521 2.194514 2.681606 37 H 9.652981 7.950904 6.553118 5.687348 6.846517 38 H 11.414620 9.841502 8.106910 7.327198 8.434371 39 H 13.574678 12.126441 10.202662 9.434218 10.421937 40 H 12.385866 11.523747 9.205906 8.424952 8.952871 41 H 9.945205 9.060937 6.783551 5.941727 6.502475 42 H 3.745390 3.338213 1.087990 2.179768 2.842533 43 H 4.130249 2.792210 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575101 4.727586 5.030476 4.287904 3.005548 22 C 4.542235 5.740742 6.164526 5.525721 4.314260 23 C 6.508165 7.735110 8.336559 7.849844 6.698165 24 C 6.612389 7.739046 8.112990 7.461588 6.338284 25 C 7.918318 8.962653 9.218288 8.504502 7.448807 26 C 9.069861 10.158911 10.503853 9.843087 8.769218 27 C 10.292926 11.322663 11.578583 10.874737 9.852255 28 C 10.503473 11.427451 11.517337 10.734638 9.796924 29 C 9.534194 10.385452 10.363999 9.526725 8.639793 30 C 8.203453 9.108266 9.154834 8.337881 7.388526 31 C 11.863230 12.741648 12.770883 11.968486 11.079569 32 H 4.607866 4.668269 4.866591 4.866142 4.748267 33 H 4.000166 5.088751 6.029386 5.972547 5.070891 34 H 1.083448 2.131500 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909149 4.903747 3.932202 2.700011 37 H 7.368248 8.600760 9.280395 8.862711 7.727961 38 H 9.133364 10.293662 10.771597 10.186960 9.068053 39 H 11.193663 12.252517 12.566153 11.894878 10.856146 40 H 9.931864 10.680324 10.520766 9.631848 8.840131 41 H 7.503117 8.331040 8.267178 7.393822 6.493366 42 H 4.045844 4.999237 5.092525 4.170703 2.931925 43 H 4.381517 5.609454 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020210 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694874 4.225344 32 H 6.491872 7.728918 9.826779 9.943949 11.275268 33 H 4.646022 5.302528 6.694294 7.278483 8.728963 34 H 3.892791 4.636024 6.309638 6.641132 8.012283 35 H 6.066579 7.164729 9.292466 9.036986 10.084736 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198453 4.840961 2.722065 2.743029 2.165878 39 H 8.154139 6.877609 5.065594 4.656050 3.408263 40 H 6.955058 6.189613 5.905330 4.627026 3.408371 41 H 4.474736 3.767855 4.051182 2.664756 2.148400 42 H 2.696044 3.877729 6.077391 5.886266 7.077740 43 H 2.827427 3.535550 5.251634 5.441967 6.763476 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422435 13.664698 13.867071 12.855292 11.531055 33 H 9.583794 10.940106 11.499411 10.805034 9.430682 34 H 9.052910 10.331221 10.679687 9.821410 8.469767 35 H 11.375295 12.406151 12.285645 11.106901 9.949716 36 H 6.241172 7.312081 7.304077 6.218298 4.922233 37 H 2.891287 4.220264 5.258069 5.289244 4.299039 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242169 9.398487 9.543321 8.561915 7.279319 43 H 7.726591 8.990417 9.393418 8.624222 7.300043 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921127 4.162407 0.000000 34 H 12.066819 4.887655 3.509678 0.000000 35 H 13.497557 5.450188 6.993463 4.274080 0.000000 36 H 8.620245 6.651818 5.424935 4.526842 5.885046 37 H 6.589760 10.691280 7.325634 7.062663 10.222418 38 H 4.581575 12.432341 9.305481 8.990863 11.676737 39 H 2.669555 14.558559 11.661388 11.166405 13.400513 40 H 2.672982 13.189432 11.437204 10.318814 11.199971 41 H 4.599639 10.771146 8.995035 7.882045 9.040377 42 H 10.867503 4.587745 3.835098 4.497673 6.126801 43 H 10.771724 5.159827 2.782087 4.403916 7.179768 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589194 2.239282 0.000000 39 H 8.311656 4.673373 2.460144 0.000000 40 H 6.548558 6.312238 4.962924 4.304217 0.000000 41 H 4.120017 4.776181 4.300849 4.962620 2.486593 42 H 2.698282 7.054339 8.378150 10.311932 8.930734 43 H 3.401139 6.080766 7.637138 9.788802 9.188653 41 42 43 41 H 0.000000 42 H 6.580032 0.000000 43 H 6.825842 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406300 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4750053153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4300718592 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2284 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 3019. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000000045 0.000000022 2 9 -0.000000577 -0.000000464 0.000000240 3 9 -0.000000751 0.000000261 0.000000005 4 8 0.000000157 0.000000042 -0.000000104 5 1 0.000000264 -0.000000044 0.000000047 6 7 -0.000000264 0.000000600 -0.000000265 7 7 -0.000000611 0.000000704 -0.000000315 8 7 -0.000000265 0.000000577 -0.000000274 9 7 0.000000183 -0.000000133 0.000000104 10 7 0.000000651 -0.000000594 0.000000291 11 6 -0.000000611 0.000000688 -0.000000284 12 6 -0.000000133 0.000000542 -0.000000346 13 6 -0.000000175 0.000000515 -0.000000205 14 6 -0.000000247 0.000000298 -0.000000157 15 6 -0.000000349 -0.000000071 0.000000074 16 6 -0.000000354 -0.000000127 0.000000093 17 6 -0.000000656 -0.000000210 0.000000169 18 6 -0.000000997 -0.000000347 0.000000165 19 6 -0.000000995 -0.000000104 0.000000102 20 6 -0.000000828 -0.000000044 -0.000000051 21 6 -0.000000090 0.000000086 0.000000009 22 6 0.000000169 0.000000067 -0.000000081 23 6 0.000000731 -0.000000105 0.000000049 24 6 0.000000484 -0.000000115 0.000000000 25 6 0.000000536 -0.000000319 0.000000095 26 6 0.000000846 -0.000000269 0.000000067 27 6 0.000000875 -0.000000367 0.000000129 28 6 0.000000584 -0.000000409 0.000000201 29 6 0.000000260 -0.000000392 0.000000204 30 6 0.000000241 -0.000000297 0.000000154 31 6 0.000000623 -0.000000537 0.000000182 32 1 -0.000000815 0.000000707 -0.000000313 33 1 0.000000174 0.000000608 -0.000000298 34 1 -0.000000116 -0.000000176 0.000000097 35 1 -0.000001126 -0.000000452 0.000000266 36 1 -0.000000336 0.000000099 -0.000000023 37 1 0.000001053 -0.000000124 0.000000013 38 1 0.000001075 -0.000000181 0.000000065 39 1 0.000001132 -0.000000373 0.000000137 40 1 0.000000059 -0.000000468 0.000000221 41 1 0.000000005 -0.000000284 0.000000136 42 1 -0.000000431 0.000000590 -0.000000289 43 1 0.000000016 0.000000670 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001132 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000024 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 42 DE= -2.32D-11 DEPred=-4.81D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 ITU= 0 0 Eigenvalues --- 0.00055 0.00213 0.00538 0.00601 0.00952 Eigenvalues --- 0.01206 0.01352 0.01509 0.01603 0.01796 Eigenvalues --- 0.01827 0.01867 0.01977 0.02026 0.02061 Eigenvalues --- 0.02064 0.02124 0.02129 0.02146 0.02165 Eigenvalues --- 0.02169 0.02187 0.02195 0.02201 0.02221 Eigenvalues --- 0.02275 0.02347 0.02427 0.02452 0.02482 Eigenvalues --- 0.02551 0.03760 0.04649 0.05330 0.05511 Eigenvalues --- 0.05746 0.06103 0.06449 0.07299 0.07503 Eigenvalues --- 0.08204 0.08292 0.09334 0.12599 0.14098 Eigenvalues --- 0.15315 0.15783 0.15856 0.15905 0.15985 Eigenvalues --- 0.15999 0.16011 0.16013 0.16033 0.16163 Eigenvalues --- 0.16242 0.16377 0.19412 0.22016 0.22062 Eigenvalues --- 0.22938 0.23282 0.23298 0.23548 0.23699 Eigenvalues --- 0.23995 0.24504 0.24827 0.24953 0.24969 Eigenvalues --- 0.25024 0.25032 0.25857 0.26087 0.26438 Eigenvalues --- 0.27446 0.30593 0.32659 0.34102 0.34420 Eigenvalues --- 0.34754 0.34916 0.35019 0.35268 0.35296 Eigenvalues --- 0.35315 0.35407 0.35488 0.35514 0.35840 Eigenvalues --- 0.36019 0.36212 0.36757 0.37284 0.40023 Eigenvalues --- 0.40813 0.41250 0.41697 0.42229 0.42335 Eigenvalues --- 0.42890 0.43880 0.44826 0.45461 0.45585 Eigenvalues --- 0.45725 0.46236 0.46584 0.47060 0.48591 Eigenvalues --- 0.49009 0.50459 0.51586 0.52281 0.53109 Eigenvalues --- 0.54013 0.54404 0.54871 0.56204 0.58028 Eigenvalues --- 0.60426 0.67694 1.26178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.41448890D-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= 5.50559167D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 0.00000 0.00000 0.00001 0.00001 1.86491 A27 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 -0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A30 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A31 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A33 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13175 -0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A43 2.22461 0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 -0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19463 0.00000 0.00000 0.00000 0.00000 2.19463 A48 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A51 2.23240 -0.00000 0.00000 0.00000 0.00000 2.23240 A52 2.00321 0.00000 0.00000 -0.00000 -0.00000 2.00321 A53 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A54 2.18748 -0.00000 0.00000 0.00000 0.00000 2.18748 A55 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A56 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A57 2.08047 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A58 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A59 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A60 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A61 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A62 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A63 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08175 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 0.00000 0.00000 3.11976 D5 -2.88500 -0.00000 0.00000 -0.00001 -0.00001 -2.88501 D6 -0.82780 -0.00000 0.00000 -0.00001 -0.00001 -0.82781 D7 1.26603 0.00000 0.00000 -0.00000 -0.00000 1.26603 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0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D30 1.20746 -0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94350 -0.00000 0.00000 -0.00001 -0.00001 -2.94351 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 1.19988 0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 -0.00000 0.00000 -0.00001 -0.00001 -0.86341 D36 -0.89676 -0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 -0.00001 -0.00001 1.23545 D39 -0.08946 -0.00000 0.00000 -0.00001 -0.00001 -0.08947 D40 -3.11711 0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00001 -0.00001 1.92278 D42 -1.10486 -0.00000 0.00000 -0.00001 -0.00001 -1.10487 D43 -2.23838 -0.00000 0.00000 -0.00001 -0.00001 -2.23839 D44 1.01715 -0.00000 0.00000 -0.00001 -0.00001 1.01715 D45 0.12703 0.00000 0.00000 0.00002 0.00002 0.12704 D46 -3.00766 -0.00000 0.00000 0.00001 0.00001 -3.00765 D47 -1.92898 0.00000 0.00000 0.00002 0.00002 -1.92896 D48 1.21952 0.00000 0.00000 0.00001 0.00001 1.21953 D49 2.26856 0.00000 0.00000 0.00002 0.00002 2.26858 D50 -0.86613 0.00000 0.00000 0.00001 0.00001 -0.86611 D51 -3.05762 0.00000 0.00000 0.00000 0.00000 -3.05762 D52 0.00479 0.00000 0.00000 0.00000 0.00000 0.00480 D53 -0.02730 0.00000 0.00000 0.00000 0.00000 -0.02730 D54 3.03512 -0.00000 0.00000 0.00000 0.00000 3.03512 D55 0.02792 -0.00000 0.00000 -0.00000 -0.00000 0.02791 D56 3.10925 -0.00000 0.00000 -0.00000 -0.00000 3.10925 D57 -3.00029 -0.00000 0.00000 -0.00000 -0.00000 -3.00030 D58 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08104 D59 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D60 -0.06171 -0.00000 0.00000 0.00000 0.00000 -0.06170 D61 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D62 -3.12689 0.00000 0.00000 0.00000 0.00000 -3.12689 D63 -3.10667 0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 0.00000 -0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00001 -0.00001 -2.98193 D67 -0.04125 0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 0.00000 0.00000 3.03330 D69 3.03326 0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07556 -0.00000 0.00000 -0.00001 -0.00001 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00001 -0.00001 -3.12458 D73 -3.07282 0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96909 0.00000 0.00000 -0.00002 -0.00002 -2.96911 D80 0.17057 -0.00000 0.00000 -0.00003 -0.00003 0.17055 D81 0.19128 -0.00000 0.00000 -0.00003 -0.00003 0.19125 D82 -2.95225 -0.00000 0.00000 -0.00003 -0.00003 -2.95228 D83 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 0.00000 -0.00000 -0.00000 0.02006 D85 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 -3.11960 0.00000 0.00000 -0.00000 -0.00000 -3.11960 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 -0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.629834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321933 7.766812 2 9 0 -0.087899 7.408645 1.301237 3 9 0 3.020192 10.138248 4.855006 4 8 0 2.704718 5.902213 5.079787 5 1 0 1.752271 5.741565 5.042740 6 7 0 4.798128 6.207612 1.522633 7 7 0 4.794992 8.213656 2.572110 8 7 0 4.682135 7.206797 3.466512 9 7 0 1.889294 7.703745 8.785134 10 7 0 -0.107463 9.176158 15.969004 11 6 0 4.864978 7.562118 1.426312 12 6 0 4.673273 6.022845 2.822147 13 6 0 4.423014 7.484393 4.853069 14 6 0 2.922388 7.294606 5.179659 15 6 0 2.067498 8.088966 4.134083 16 6 0 1.310876 7.388525 3.190985 17 6 0 0.635124 8.094743 2.203914 18 6 0 0.636084 9.495115 2.176858 19 6 0 1.424513 10.148746 3.094378 20 6 0 2.149260 9.478706 4.037117 21 6 0 2.568792 7.821743 6.509324 22 6 0 2.207604 7.097621 7.634332 23 6 0 1.755048 5.482068 9.397815 24 6 0 1.646189 6.824174 9.770739 25 6 0 1.277058 7.307332 11.108850 26 6 0 1.214556 6.443260 12.210971 27 6 0 0.858148 6.919922 13.463302 28 6 0 0.560236 8.279587 13.629680 29 6 0 0.625498 9.153717 12.535289 30 6 0 0.982380 8.666774 11.287620 31 6 0 0.192133 8.774834 14.919743 32 1 0 4.975715 8.083841 0.485829 33 1 0 4.574555 5.080374 3.339578 34 1 0 1.290689 6.305725 3.159396 35 1 0 -0.024988 10.009494 1.480450 36 1 0 2.581921 8.898454 6.638306 37 1 0 1.580260 4.606228 10.008450 38 1 0 1.457904 5.391134 12.102082 39 1 0 0.812932 6.249763 14.315466 40 1 0 0.394908 10.205392 12.670917 41 1 0 1.036574 9.332358 10.432788 42 1 0 4.726192 8.511169 5.046807 43 1 0 4.998209 6.801704 5.483771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165390 0.000000 3 F 5.689130 5.453461 0.000000 4 O 2.796905 4.934114 4.253710 0.000000 5 H 2.790607 4.490460 4.579705 0.966610 0.000000 6 N 6.825038 5.036342 5.451208 4.138716 4.678204 7 N 6.491347 5.109381 3.473555 4.000057 4.633940 8 N 5.316056 5.242364 3.644638 2.866143 3.635314 9 N 2.607662 7.746295 4.759374 4.200004 4.227817 10 N 9.349079 14.773892 11.585715 11.713331 11.603374 11 C 7.237445 4.956832 4.668579 4.557399 5.107045 12 C 5.577816 5.186749 4.878703 2.997782 3.680001 13 C 4.261037 5.741914 3.001810 2.346750 3.194729 14 C 3.335040 4.910905 2.863786 1.412839 1.949322 15 C 4.568148 3.624030 2.372112 2.466231 2.536793 16 C 5.097087 2.351196 3.640290 2.778397 2.517202 17 C 6.406965 1.344737 4.110080 4.166660 3.852843 18 C 7.146673 2.375757 3.642810 5.061145 4.852658 19 C 6.761241 3.607062 2.376156 4.859405 4.829781 20 C 5.584888 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861128 2.882139 2.397217 2.672960 22 C 1.780719 6.743454 4.198853 2.863883 2.960163 23 C 1.695355 8.524244 6.627044 4.441145 4.362800 24 C 2.562659 8.664937 6.085672 4.896482 4.851522 25 C 3.992852 9.902658 7.082596 6.353123 6.282924 26 C 4.685903 11.029536 8.427543 7.305279 7.222537 27 C 6.064242 12.208590 9.441123 8.644586 8.549493 28 C 6.765662 12.376151 9.300586 9.129698 9.033163 29 C 6.313941 11.391144 8.104974 8.395234 8.309675 30 C 5.004024 10.122067 6.906260 7.010452 6.938883 31 C 8.189926 13.689727 10.543042 10.554136 10.449399 32 H 8.270792 5.173100 5.209066 5.569684 6.053288 33 H 5.034787 5.595905 5.504059 2.683289 3.362027 34 H 4.796175 2.563141 4.533708 2.418719 2.019485 35 H 8.148240 2.607775 4.547233 6.105430 5.836419 36 H 3.770852 6.150754 2.215700 3.379574 3.633194 37 H 2.430613 9.297949 7.696404 5.218784 5.096749 38 H 4.397047 11.095860 8.803178 7.150411 7.074161 39 H 6.755710 13.096743 10.463872 9.433844 9.334027 40 H 7.149657 11.718555 8.245306 9.026507 8.941882 41 H 4.951695 9.399486 5.974600 6.572916 6.516029 42 H 4.899635 6.198413 2.365293 3.300621 4.063857 43 H 3.910628 6.612901 3.929431 2.496475 3.443039 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965151 6.877845 6.027824 0.000000 10 N 15.542674 14.298155 13.532588 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938955 15.453808 12 C 1.318508 2.208390 1.347971 6.792141 14.340107 13 C 3.586457 2.423420 1.437618 4.682840 12.122347 14 C 4.251328 3.339253 2.457498 3.772814 11.363547 15 C 4.220841 3.145557 2.839049 4.670377 12.082127 16 C 4.042137 3.633581 3.387378 5.632800 12.980181 17 C 4.621256 4.177823 4.331386 6.711056 13.827458 18 C 5.343996 4.369768 4.823913 6.960520 13.815856 19 C 5.420719 3.921411 4.405185 6.211180 13.001880 20 C 4.902977 3.278184 3.450017 5.075601 12.147191 21 C 5.695826 4.539958 3.755408 2.378014 9.923826 22 C 6.697447 5.793635 4.848294 1.339049 8.896438 23 C 8.473797 7.955695 6.835415 2.308516 7.765035 24 C 8.851334 7.979090 7.007614 1.343191 6.857522 25 C 10.271458 9.277565 8.367197 2.435494 5.387997 26 C 11.275552 10.433670 9.437832 3.712204 4.831074 27 C 12.594061 11.652920 10.707053 4.854163 3.507357 28 C 12.993590 11.840918 11.019570 5.056443 2.592701 29 C 12.139562 10.841279 10.123711 4.214649 3.511144 30 C 10.768583 9.523730 8.774364 2.830611 4.833486 31 C 14.397513 13.189590 12.401427 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332806 33 H 2.149869 3.233428 2.132923 6.614135 14.078322 34 H 3.871788 4.033019 3.522521 5.827667 13.201525 35 H 6.141541 5.258228 5.827226 7.895528 14.512734 36 H 6.190501 4.679805 4.163278 2.552633 9.714517 37 H 9.215649 8.868325 7.692954 3.344640 7.698108 38 H 11.124228 10.484424 9.394965 4.066499 5.632928 39 H 13.399259 12.554684 11.557961 5.818694 3.484982 40 H 12.635458 11.194358 10.587396 4.857030 3.491286 41 H 10.163866 8.784501 8.144761 2.468659 5.655343 42 H 4.210860 2.493466 2.049552 4.761829 11.962476 43 H 4.010435 3.242326 2.081667 4.623638 11.901514 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234717 3.200131 1.547436 0.000000 15 C 3.928802 3.574926 2.535922 1.566867 0.000000 16 C 3.971882 3.647854 3.529464 2.561370 1.397330 17 C 4.333592 4.580570 4.662473 3.837558 2.403598 18 C 4.709919 5.363949 5.054299 4.368779 2.803022 19 C 4.616264 5.258480 4.379815 3.839029 2.395227 20 C 4.226670 4.448569 3.132574 2.583297 1.395516 21 C 5.583627 4.610873 2.509009 1.473402 2.442227 22 C 6.768819 5.512875 3.576739 2.564204 3.640623 23 C 8.805858 7.214422 5.637559 4.737174 5.882212 24 C 8.974109 7.621568 5.685959 4.788320 5.792157 25 C 10.329067 9.047299 7.004512 6.153257 7.062798 26 C 11.440555 10.014464 8.094250 7.285659 8.286855 27 C 12.702607 11.339934 9.336113 8.545187 9.479636 28 C 12.960237 11.781881 9.621969 8.829088 9.616367 29 C 11.996489 10.978706 8.730652 7.926998 8.590304 30 C 10.655526 9.606107 7.391850 6.553905 7.258404 31 C 14.331045 13.191129 10.995614 10.223239 10.968950 32 H 1.081188 3.130105 4.442702 5.183732 4.665566 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166250 3.411104 3.750899 2.778810 2.175637 35 H 5.468487 6.306122 6.126615 5.453603 3.886991 36 H 5.844914 5.215932 2.928525 2.194515 2.681610 37 H 9.652966 7.950879 6.553094 5.687346 6.846535 38 H 11.414613 9.841486 8.106898 7.327200 8.434388 39 H 13.574669 12.126422 10.202645 9.434218 10.421956 40 H 12.385861 11.523731 9.205880 8.424950 8.952896 41 H 9.945201 9.060922 6.783525 5.941725 6.502500 42 H 3.745389 3.338214 1.087990 2.179768 2.842529 43 H 4.130248 2.792212 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575109 4.727595 5.030486 4.287910 3.005552 22 C 4.542256 5.740766 6.164550 5.525738 4.314270 23 C 6.508196 7.735148 8.336596 7.849870 6.698179 24 C 6.612420 7.739086 8.113030 7.461616 6.338300 25 C 7.918354 8.962699 9.218335 8.504536 7.448826 26 C 9.069893 10.158953 10.503898 9.843118 8.769236 27 C 10.292961 11.322710 11.578633 10.874772 9.852274 28 C 10.503514 11.427506 11.517394 10.734678 9.796945 29 C 9.534237 10.385511 10.364061 9.526768 8.639815 30 C 8.203495 9.108322 9.154892 8.337922 7.388548 31 C 11.863272 12.741707 12.770944 11.968528 11.079591 32 H 4.607860 4.668261 4.866587 4.866148 4.748278 33 H 4.000155 5.088740 6.029379 5.972544 5.070892 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972337 4.909155 4.903753 3.932207 2.700013 37 H 7.368282 8.600803 9.280437 8.862740 7.727976 38 H 9.133392 10.293697 10.771634 10.186988 9.068069 39 H 11.193696 12.252562 12.566200 11.894912 10.856164 40 H 9.931911 10.680388 10.520832 9.631895 8.840154 41 H 7.503162 8.331100 8.267240 7.393866 6.493388 42 H 4.045836 4.999229 5.092518 4.170698 2.931924 43 H 4.381513 5.609450 6.100678 5.448229 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470147 5.545266 4.959902 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791589 7.742892 6.616396 5.694875 4.225345 32 H 6.491877 7.728918 9.826771 9.943946 11.275265 33 H 4.646018 5.302514 6.694268 7.278462 8.728941 34 H 3.892797 4.636042 6.309668 6.641161 8.012316 35 H 6.066591 7.164757 9.292512 9.037034 10.084795 36 H 1.084488 2.091693 4.468814 3.871740 4.921392 37 H 4.853928 3.498147 1.081906 2.231622 2.932366 38 H 6.198457 4.840964 2.722062 2.743030 2.165879 39 H 8.154141 6.877610 5.065593 4.656051 3.408263 40 H 6.955054 6.189611 5.905333 4.627026 3.408372 41 H 4.474731 3.767853 4.051185 2.664756 2.148400 42 H 2.696042 3.877718 6.077370 5.886248 7.077720 43 H 2.827421 3.535528 5.251598 5.441933 6.763441 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422430 13.664694 13.867068 12.855291 11.531055 33 H 9.583771 10.940082 11.499388 10.805012 9.430661 34 H 9.052940 10.331253 10.679725 9.821452 8.469807 35 H 11.375350 12.406213 12.285717 11.106978 9.949788 36 H 6.241175 7.312083 7.304075 6.218293 4.922228 37 H 2.891284 4.220263 5.258072 5.289248 4.299043 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242153 9.398469 9.543298 8.561888 7.279292 43 H 7.726560 8.990383 9.393379 8.624180 7.300002 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921103 4.162407 0.000000 34 H 12.066859 4.887645 3.509662 0.000000 35 H 13.497634 5.450178 6.993453 4.274081 0.000000 36 H 8.620243 6.651828 5.424936 4.526846 5.885054 37 H 6.589763 10.691268 7.325604 7.062696 10.222470 38 H 4.581574 12.432337 9.305459 8.990888 11.676784 39 H 2.669555 14.558553 11.661364 11.166436 13.400572 40 H 2.672982 13.189433 11.437183 10.318859 11.200055 41 H 4.599639 10.771147 8.995016 7.882088 9.040453 42 H 10.867479 4.587743 3.835099 4.497664 6.126793 43 H 10.771684 5.159826 2.782090 4.403909 7.179764 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589200 2.239272 0.000000 39 H 8.311659 4.673370 2.460143 0.000000 40 H 6.548550 6.312244 4.962924 4.304217 0.000000 41 H 4.120008 4.776186 4.300850 4.962620 2.486593 42 H 2.698288 7.054315 8.378140 10.311916 8.930704 43 H 3.401141 6.080724 7.637114 9.788770 9.188609 41 42 43 41 H 0.000000 42 H 6.580002 0.000000 43 H 6.825799 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406313 0.0578806 0.0550390 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4744162038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4294827516 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000009 -0.000005 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3188 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 0.000000025 -0.000000056 2 9 -0.000000578 -0.000000448 0.000000251 3 9 -0.000000844 0.000000162 -0.000000140 4 8 0.000000212 0.000000175 -0.000000089 5 1 0.000000161 -0.000000100 0.000000024 6 7 -0.000000300 0.000000685 -0.000000362 7 7 -0.000000621 0.000000590 -0.000000266 8 7 -0.000000327 0.000000598 -0.000000293 9 7 0.000000189 -0.000000043 -0.000000033 10 7 0.000000638 -0.000000605 0.000000250 11 6 -0.000000601 0.000000653 -0.000000306 12 6 -0.000000076 0.000000677 -0.000000237 13 6 -0.000000238 0.000000504 -0.000000267 14 6 0.000000001 0.000000213 -0.000000065 15 6 -0.000000455 -0.000000046 0.000000059 16 6 -0.000000402 -0.000000153 0.000000063 17 6 -0.000000619 -0.000000396 0.000000178 18 6 -0.000000908 -0.000000223 0.000000214 19 6 -0.000000994 -0.000000200 0.000000120 20 6 -0.000000695 0.000000169 0.000000058 21 6 -0.000000127 0.000000084 -0.000000115 22 6 0.000000195 -0.000000022 0.000000073 23 6 0.000000752 -0.000000111 -0.000000009 24 6 0.000000494 -0.000000166 0.000000111 25 6 0.000000521 -0.000000184 0.000000089 26 6 0.000000854 -0.000000263 0.000000101 27 6 0.000000860 -0.000000295 0.000000170 28 6 0.000000603 -0.000000467 0.000000170 29 6 0.000000266 -0.000000417 0.000000208 30 6 0.000000239 -0.000000341 0.000000122 31 6 0.000000624 -0.000000520 0.000000241 32 1 -0.000000831 0.000000696 -0.000000315 33 1 0.000000167 0.000000559 -0.000000273 34 1 -0.000000134 -0.000000152 0.000000079 35 1 -0.000001190 -0.000000444 0.000000274 36 1 -0.000000305 0.000000106 -0.000000045 37 1 0.000000999 -0.000000199 0.000000059 38 1 0.000001086 -0.000000238 0.000000048 39 1 0.000001125 -0.000000377 0.000000132 40 1 0.000000041 -0.000000453 0.000000222 41 1 -0.000000005 -0.000000290 0.000000138 42 1 -0.000000403 0.000000606 -0.000000279 43 1 0.000000024 0.000000648 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 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 43 DE= -1.27D-11 DEPred=-4.63D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= -1 0 0 Eigenvalues --- 0.00047 0.00223 0.00551 0.00611 0.00960 Eigenvalues --- 0.01212 0.01351 0.01508 0.01604 0.01796 Eigenvalues --- 0.01826 0.01873 0.01994 0.02027 0.02060 Eigenvalues --- 0.02064 0.02124 0.02129 0.02151 0.02166 Eigenvalues --- 0.02169 0.02188 0.02195 0.02201 0.02222 Eigenvalues --- 0.02281 0.02344 0.02426 0.02452 0.02482 Eigenvalues --- 0.02554 0.03798 0.04653 0.05343 0.05512 Eigenvalues --- 0.05748 0.06130 0.06449 0.07297 0.07554 Eigenvalues --- 0.08203 0.08290 0.09346 0.12625 0.14109 Eigenvalues --- 0.15318 0.15749 0.15854 0.15934 0.15988 Eigenvalues --- 0.15999 0.16012 0.16015 0.16030 0.16156 Eigenvalues --- 0.16228 0.16422 0.19518 0.22008 0.22051 Eigenvalues --- 0.22952 0.23285 0.23345 0.23567 0.23719 Eigenvalues --- 0.23988 0.24499 0.24814 0.24939 0.24970 Eigenvalues --- 0.25026 0.25032 0.25854 0.26053 0.26512 Eigenvalues --- 0.27432 0.30621 0.32675 0.34095 0.34416 Eigenvalues --- 0.34749 0.34917 0.35033 0.35267 0.35297 Eigenvalues --- 0.35315 0.35405 0.35489 0.35521 0.35844 Eigenvalues --- 0.36022 0.36212 0.36776 0.37389 0.40139 Eigenvalues --- 0.40717 0.41213 0.41704 0.42222 0.42334 Eigenvalues --- 0.42774 0.43883 0.44798 0.45467 0.45579 Eigenvalues --- 0.45689 0.46236 0.46589 0.47075 0.48597 Eigenvalues --- 0.49034 0.50419 0.51596 0.52284 0.53097 Eigenvalues --- 0.54001 0.54358 0.54783 0.56204 0.58064 Eigenvalues --- 0.60455 0.67810 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.16603451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.66148733D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53044 -0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 -0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86491 -0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 -0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00000 0.00000 3.08174 D3 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 -0.00001 -0.00001 3.11976 D5 -2.88501 0.00000 0.00000 0.00001 0.00001 -2.88500 D6 -0.82781 0.00000 0.00000 0.00001 0.00001 -0.82780 D7 1.26603 -0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 -0.00000 0.00000 -0.00000 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0.01222 D27 -3.07790 -0.00000 0.00000 -0.00000 -0.00000 -3.07790 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13880 0.00000 0.00000 0.00001 0.00001 -3.13879 D30 1.20746 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88022 0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 0.00000 0.00000 0.00001 0.00001 -2.94351 D33 -2.99563 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 0.00000 0.00000 0.00001 0.00001 -0.86341 D36 -0.89676 -0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23545 0.00000 0.00000 0.00001 0.00001 1.23546 D39 -0.08947 0.00000 0.00000 0.00001 0.00001 -0.08946 D40 -3.11711 0.00000 0.00000 0.00000 0.00000 -3.11711 D41 1.92278 -0.00000 0.00000 0.00001 0.00001 1.92279 D42 -1.10487 -0.00000 0.00000 0.00001 0.00001 -1.10486 D43 -2.23839 0.00000 0.00000 0.00001 0.00001 -2.23838 D44 1.01715 0.00000 0.00000 0.00001 0.00001 1.01715 D45 0.12704 -0.00000 0.00000 -0.00002 -0.00002 0.12703 D46 -3.00765 0.00000 0.00000 -0.00001 -0.00001 -3.00765 D47 -1.92896 -0.00000 0.00000 -0.00002 -0.00002 -1.92898 D48 1.21953 -0.00000 0.00000 -0.00001 -0.00001 1.21952 D49 2.26858 -0.00000 0.00000 -0.00002 -0.00002 2.26856 D50 -0.86611 -0.00000 0.00000 -0.00001 -0.00001 -0.86612 D51 -3.05762 -0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 -0.00000 0.00000 0.00000 0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02791 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 0.00000 0.00000 3.10925 D57 -3.00030 0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 0.00000 0.00000 0.00000 0.00000 0.08104 D59 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D60 -0.06170 -0.00000 0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 -0.00000 0.00000 0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09890 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98193 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03330 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00001 0.00001 0.07556 D72 -3.12458 0.00000 0.00000 0.00001 0.00001 -3.12457 D73 -3.07282 -0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D75 0.00952 -0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 0.00000 0.00000 0.00001 0.00001 -3.11037 D78 0.01330 -0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96911 0.00000 0.00000 0.00005 0.00005 -2.96906 D80 0.17055 0.00000 0.00000 0.00005 0.00005 0.17060 D81 0.19125 0.00000 0.00000 0.00005 0.00005 0.19130 D82 -2.95228 0.00000 0.00000 0.00005 0.00005 -2.95222 D83 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00001 0.00001 0.02007 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 -0.00000 0.00000 0.00000 0.00000 -3.11959 D87 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.681862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189113 5.321930 7.766812 2 9 0 -0.087934 7.408668 1.301286 3 9 0 3.020241 10.138239 4.855006 4 8 0 2.704733 5.902207 5.079788 5 1 0 1.752286 5.741564 5.042744 6 7 0 4.798101 6.207608 1.522610 7 7 0 4.794989 8.213647 2.572095 8 7 0 4.682140 7.206785 3.466494 9 7 0 1.889319 7.703745 8.785135 10 7 0 -0.107510 9.176161 15.968985 11 6 0 4.864956 7.562113 1.426293 12 6 0 4.673263 6.022836 2.822125 13 6 0 4.423036 7.484377 4.853055 14 6 0 2.922413 7.294598 5.179661 15 6 0 2.067516 8.088967 4.134098 16 6 0 1.310871 7.388534 3.191011 17 6 0 0.635110 8.094759 2.203951 18 6 0 0.636081 9.495131 2.176899 19 6 0 1.424531 10.148754 3.094406 20 6 0 2.149289 9.478706 4.037132 21 6 0 2.568829 7.821736 6.509328 22 6 0 2.207628 7.097618 7.634335 23 6 0 1.755039 5.482069 9.397813 24 6 0 1.646196 6.824176 9.770737 25 6 0 1.277058 7.307335 11.108845 26 6 0 1.214590 6.443272 12.210975 27 6 0 0.858172 6.919933 13.463302 28 6 0 0.560214 8.279590 13.629668 29 6 0 0.625443 9.153713 12.535269 30 6 0 0.982336 8.666770 11.287603 31 6 0 0.192097 8.774837 14.919728 32 1 0 4.975683 8.083839 0.485811 33 1 0 4.574548 5.080363 3.339554 34 1 0 1.290674 6.305734 3.159420 35 1 0 -0.025000 10.009517 1.480505 36 1 0 2.581975 8.898447 6.638312 37 1 0 1.580231 4.606231 10.008445 38 1 0 1.457977 5.391153 12.102094 39 1 0 0.812982 6.249782 14.315474 40 1 0 0.394818 10.205381 12.670888 41 1 0 1.036505 9.332347 10.432765 42 1 0 4.726224 8.511150 5.046795 43 1 0 4.998234 6.801681 5.483748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165364 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490451 4.579706 0.966610 0.000000 6 N 6.825049 5.036354 5.451194 4.138715 4.678197 7 N 6.491356 5.109391 3.473539 4.000056 4.633934 8 N 5.316069 5.242374 3.644626 2.866143 3.635310 9 N 2.607662 7.746263 4.759376 4.200005 4.227815 10 N 9.349077 14.773822 11.585722 11.713331 11.603364 11 C 7.237453 4.956843 4.668563 4.557397 5.107037 12 C 5.577831 5.186760 4.878692 2.997783 3.679996 13 C 4.261052 5.741920 3.001804 2.346750 3.194728 14 C 3.335041 4.910906 2.863786 1.412838 1.949322 15 C 4.568138 3.624030 2.372111 2.466231 2.536790 16 C 5.097069 2.351196 3.640290 2.778398 2.517195 17 C 6.406943 1.344737 4.110079 4.166661 3.852837 18 C 7.146652 2.375758 3.642810 5.061145 4.852653 19 C 6.761227 3.607062 2.376156 4.859406 4.829779 20 C 5.584881 4.095739 1.364720 3.766564 3.890385 21 C 2.823912 5.861120 2.882142 2.397218 2.672963 22 C 1.780719 6.743431 4.198855 2.863884 2.960162 23 C 1.695355 8.524206 6.627047 4.441146 4.362794 24 C 2.562659 8.664898 6.085674 4.896482 4.851518 25 C 3.992852 9.902610 7.082599 6.353123 6.282918 26 C 4.685903 11.029500 8.427540 7.305280 7.222537 27 C 6.064242 12.208547 9.441123 8.644587 8.549491 28 C 6.765660 12.376090 9.300591 9.129697 9.033154 29 C 6.313938 11.391070 8.104986 8.395234 8.309661 30 C 5.004022 10.121998 6.906271 7.010452 6.938870 31 C 8.189924 13.689661 10.543049 10.554135 10.449390 32 H 8.270797 5.173110 5.209048 5.569682 6.053279 33 H 5.034806 5.595916 5.504052 2.683291 3.362025 34 H 4.796157 2.563140 4.533708 2.418720 2.019475 35 H 8.148216 2.607776 4.547233 6.105431 5.836413 36 H 3.770852 6.150748 2.215704 3.379575 3.633198 37 H 2.430614 9.297906 7.696407 5.218786 5.096741 38 H 4.397047 11.095840 8.803168 7.150410 7.074166 39 H 6.755710 13.096708 10.463868 9.433845 9.334029 40 H 7.149654 11.718468 8.245323 9.026507 8.941865 41 H 4.951692 9.399405 5.974618 6.572915 6.516010 42 H 4.899648 6.198421 2.365287 3.300621 4.063857 43 H 3.910653 6.612906 3.929427 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027832 0.000000 10 N 15.542686 14.298168 13.532608 7.600201 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453817 12 C 1.318508 2.208390 1.347971 6.792149 14.340125 13 C 3.586457 2.423420 1.437618 4.682851 12.122371 14 C 4.251325 3.339250 2.457497 3.772814 11.363549 15 C 4.220838 3.145554 2.839049 4.670363 12.082106 16 C 4.042143 3.633586 3.387385 5.632777 12.980141 17 C 4.621262 4.177829 4.331393 6.711029 13.827403 18 C 5.343998 4.369770 4.823917 6.960492 13.815799 19 C 5.420715 3.921407 4.405184 6.211159 13.001842 20 C 4.902969 3.278176 3.450013 5.075589 12.147173 21 C 5.695825 4.539955 3.755408 2.378014 9.923828 22 C 6.697450 5.793637 4.848301 1.339049 8.896438 23 C 8.473809 7.955705 6.835430 2.308517 7.765031 24 C 8.851342 7.979096 7.007626 1.343191 6.857522 25 C 10.271467 9.277572 8.367211 2.435495 5.387996 26 C 11.275558 10.433671 9.437838 3.712200 4.831074 27 C 12.594069 11.652924 10.707063 4.854161 3.507357 28 C 12.993600 11.840929 11.019587 5.056444 2.592701 29 C 12.139574 10.841295 10.123735 4.214653 3.511144 30 C 10.768594 9.523746 8.774386 2.830616 4.833486 31 C 14.397524 13.189602 12.401445 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862781 16.332811 33 H 2.149869 3.233428 2.132923 6.614147 14.078344 34 H 3.871798 4.033027 3.522531 5.827647 13.201486 35 H 6.141547 5.258233 5.827232 7.895494 14.512662 36 H 6.190496 4.679798 4.163273 2.552632 9.714521 37 H 9.215665 8.868338 7.692974 3.344640 7.698102 38 H 11.124230 10.484417 9.394963 4.066492 5.632929 39 H 13.399265 12.554684 11.557967 5.818691 3.484982 40 H 12.635473 11.194379 10.587425 4.857036 3.491285 41 H 10.163880 8.784522 8.144789 2.468668 5.655343 42 H 4.210861 2.493467 2.049552 4.761840 11.962503 43 H 4.010435 3.242326 2.081667 4.623659 11.901554 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234714 3.200130 1.547436 0.000000 15 C 3.928798 3.574926 2.535923 1.566867 0.000000 16 C 3.971886 3.647861 3.529469 2.561371 1.397330 17 C 4.333597 4.580577 4.662478 3.837559 2.403598 18 C 4.709921 5.363953 5.054303 4.368780 2.803022 19 C 4.616258 5.258479 4.379816 3.839029 2.395227 20 C 4.226660 4.448565 3.132572 2.583297 1.395516 21 C 5.583623 4.610874 2.509011 1.473402 2.442222 22 C 6.768820 5.512883 3.576749 2.564204 3.640613 23 C 8.805867 7.214439 5.637576 4.737175 5.882198 24 C 8.974113 7.621581 5.685974 4.788320 5.792142 25 C 10.329072 9.047313 7.004529 6.153258 7.062780 26 C 11.440556 10.014474 8.094257 7.285657 8.286841 27 C 12.702610 11.339945 9.336124 8.545185 9.479621 28 C 12.960244 11.781897 9.621990 8.829090 9.616348 29 C 11.996500 10.978726 8.730682 7.927002 8.590282 30 C 10.655536 9.606126 7.391879 6.553909 7.258382 31 C 14.331053 13.191147 10.995637 10.223240 10.968930 32 H 1.081188 3.130105 4.442702 5.183729 4.665561 33 H 3.147060 1.079690 2.844807 3.319395 3.996025 34 H 4.166259 3.411116 3.750905 2.778812 2.175637 35 H 5.468492 6.306129 6.126619 5.453603 3.886990 36 H 5.844907 5.215929 2.928523 2.194515 2.681607 37 H 9.652978 7.950900 6.553115 5.687348 6.846521 38 H 11.414609 9.841489 8.106893 7.327193 8.434376 39 H 13.574670 12.126431 10.202650 9.434215 10.421942 40 H 12.385875 11.523754 9.205917 8.424956 8.952871 41 H 9.945215 9.060944 6.783564 5.941731 6.502475 42 H 3.745390 3.338214 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575102 4.727587 5.030478 4.287905 3.005548 22 C 4.542239 5.740746 6.164530 5.525724 4.314262 23 C 6.508171 7.735117 8.336566 7.849849 6.698167 24 C 6.612393 7.739052 8.112997 7.461592 6.338286 25 C 7.918323 8.962659 9.218295 8.504508 7.448810 26 C 9.069870 10.158923 10.503866 9.843094 8.769221 27 C 10.292934 11.322674 11.578595 10.874744 9.852259 28 C 10.503477 11.427457 11.517344 10.734643 9.796928 29 C 9.534193 10.385452 10.364001 9.526729 8.639796 30 C 8.203453 9.108265 9.154835 8.337884 7.388529 31 C 11.863233 12.741654 12.770890 11.968492 11.079573 32 H 4.607863 4.668265 4.866587 4.866140 4.748267 33 H 4.000163 5.088748 6.029384 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909150 4.903747 3.932202 2.700011 37 H 7.368254 8.600768 9.280403 8.862717 7.727964 38 H 9.133377 10.293678 10.771613 10.186969 9.068055 39 H 11.193674 12.252533 12.566168 11.894887 10.856150 40 H 9.931860 10.680319 10.520763 9.631850 8.840134 41 H 7.503112 8.331033 8.267173 7.393822 6.493368 42 H 4.045842 4.999235 5.092523 4.170701 2.931924 43 H 4.381516 5.609453 6.100680 5.448230 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225801 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020208 4.728628 3.021568 2.507216 1.401855 27 C 7.217850 5.985772 4.404546 3.776929 2.422605 28 C 7.412382 6.328906 5.211749 4.264849 2.795299 29 C 6.470153 5.545268 4.959898 3.756503 2.422478 30 C 5.105189 4.160523 3.782948 2.477246 1.402454 31 C 8.791591 7.742893 6.616393 5.694874 4.225344 32 H 6.491872 7.728917 9.826777 9.943948 11.275267 33 H 4.646021 5.302525 6.694289 7.278479 8.728960 34 H 3.892792 4.636026 6.309643 6.641136 8.012287 35 H 6.066581 7.164734 9.292475 9.036994 10.084745 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498148 1.081907 2.231622 2.932364 38 H 6.198447 4.840957 2.722067 2.743028 2.165878 39 H 8.154137 6.877607 5.065594 4.656050 3.408262 40 H 6.955063 6.189615 5.905328 4.627026 3.408371 41 H 4.474742 3.767858 4.051180 2.664756 2.148400 42 H 2.696043 3.877727 6.077387 5.886263 7.077738 43 H 2.827426 3.535546 5.251628 5.441961 6.763472 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422429 13.664694 13.867071 12.855297 11.531060 33 H 9.583786 10.940099 11.499409 10.805036 9.430684 34 H 9.052919 10.331229 10.679689 9.821408 8.469765 35 H 11.375310 12.406166 12.285654 11.106903 9.949718 36 H 6.241169 7.312079 7.304078 6.218302 4.922238 37 H 2.891288 4.220264 5.258066 5.289239 4.299034 38 H 1.085378 2.133032 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242158 9.398479 9.543321 8.561924 7.279328 43 H 7.726577 8.990405 9.393415 8.624228 7.300050 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921124 4.162406 0.000000 34 H 12.066821 4.887651 3.509674 0.000000 35 H 13.497566 5.450182 6.993459 4.274080 0.000000 36 H 8.620246 6.651819 5.424935 4.526843 5.885047 37 H 6.589756 10.691278 7.325630 7.062669 10.222428 38 H 4.581575 12.432331 9.305467 8.990876 11.676757 39 H 2.669555 14.558551 11.661378 11.166416 13.400532 40 H 2.672982 13.189441 11.437209 10.318809 11.199968 41 H 4.599639 10.771155 8.995041 7.882038 9.040371 42 H 10.867504 4.587744 3.835098 4.497671 6.126799 43 H 10.771723 5.159827 2.782088 4.403915 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589187 2.239289 0.000000 39 H 8.311653 4.673374 2.460145 0.000000 40 H 6.548565 6.312233 4.962924 4.304217 0.000000 41 H 4.120026 4.776176 4.300849 4.962620 2.486593 42 H 2.698284 7.054335 8.378130 10.311918 8.930750 43 H 3.401140 6.080759 7.637114 9.788785 9.188666 41 42 43 41 H 0.000000 42 H 6.580051 0.000000 43 H 6.825858 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4749963194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4300628419 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1193 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 3306 2646. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000597 -0.000000000 0.000000034 2 9 -0.000000584 -0.000000476 0.000000202 3 9 -0.000000802 0.000000233 -0.000000059 4 8 0.000000230 0.000000111 -0.000000116 5 1 0.000000200 -0.000000062 0.000000054 6 7 -0.000000263 0.000000589 -0.000000350 7 7 -0.000000626 0.000000700 -0.000000307 8 7 -0.000000289 0.000000583 -0.000000385 9 7 0.000000214 -0.000000103 0.000000004 10 7 0.000000661 -0.000000594 0.000000280 11 6 -0.000000598 0.000000718 -0.000000225 12 6 -0.000000102 0.000000564 -0.000000247 13 6 -0.000000239 0.000000478 -0.000000161 14 6 -0.000000162 0.000000347 -0.000000127 15 6 -0.000000396 -0.000000162 0.000000069 16 6 -0.000000332 -0.000000062 0.000000100 17 6 -0.000000631 -0.000000160 0.000000222 18 6 -0.000000963 -0.000000350 0.000000205 19 6 -0.000001031 -0.000000147 0.000000031 20 6 -0.000000765 0.000000012 0.000000031 21 6 -0.000000146 0.000000010 -0.000000035 22 6 0.000000160 0.000000105 -0.000000020 23 6 0.000000765 -0.000000071 0.000000008 24 6 0.000000429 -0.000000195 0.000000112 25 6 0.000000540 -0.000000288 0.000000089 26 6 0.000000854 -0.000000265 0.000000005 27 6 0.000000856 -0.000000333 0.000000144 28 6 0.000000602 -0.000000438 0.000000150 29 6 0.000000258 -0.000000371 0.000000244 30 6 0.000000274 -0.000000371 0.000000107 31 6 0.000000595 -0.000000516 0.000000263 32 1 -0.000000814 0.000000702 -0.000000330 33 1 0.000000162 0.000000594 -0.000000280 34 1 -0.000000134 -0.000000184 0.000000090 35 1 -0.000001141 -0.000000466 0.000000277 36 1 -0.000000320 0.000000094 -0.000000037 37 1 0.000001048 -0.000000157 0.000000032 38 1 0.000001065 -0.000000202 0.000000056 39 1 0.000001121 -0.000000383 0.000000151 40 1 0.000000061 -0.000000455 0.000000227 41 1 0.000000010 -0.000000271 0.000000122 42 1 -0.000000402 0.000000585 -0.000000303 43 1 0.000000039 0.000000656 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001141 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000028 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 44 DE= 1.27D-11 DEPred=-6.68D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 -1 0 0 Eigenvalues --- 0.00053 0.00224 0.00542 0.00598 0.00950 Eigenvalues --- 0.01200 0.01351 0.01514 0.01602 0.01796 Eigenvalues --- 0.01827 0.01877 0.01979 0.02026 0.02060 Eigenvalues --- 0.02064 0.02124 0.02129 0.02147 0.02167 Eigenvalues --- 0.02170 0.02189 0.02195 0.02201 0.02222 Eigenvalues --- 0.02282 0.02348 0.02424 0.02452 0.02482 Eigenvalues --- 0.02558 0.03781 0.04648 0.05332 0.05514 Eigenvalues --- 0.05744 0.06124 0.06451 0.07291 0.07509 Eigenvalues --- 0.08204 0.08291 0.09342 0.12612 0.14099 Eigenvalues --- 0.15289 0.15753 0.15853 0.15923 0.15989 Eigenvalues --- 0.16000 0.16011 0.16013 0.16033 0.16163 Eigenvalues --- 0.16228 0.16410 0.19464 0.21908 0.22050 Eigenvalues --- 0.22947 0.23272 0.23326 0.23583 0.23718 Eigenvalues --- 0.23992 0.24487 0.24808 0.24941 0.24969 Eigenvalues --- 0.25024 0.25036 0.25853 0.26043 0.26519 Eigenvalues --- 0.27431 0.30626 0.32666 0.34078 0.34412 Eigenvalues --- 0.34751 0.34915 0.35031 0.35269 0.35296 Eigenvalues --- 0.35315 0.35406 0.35490 0.35517 0.35841 Eigenvalues --- 0.36023 0.36205 0.36758 0.37320 0.40104 Eigenvalues --- 0.40722 0.41246 0.41706 0.42192 0.42338 Eigenvalues --- 0.42723 0.43878 0.44794 0.45462 0.45525 Eigenvalues --- 0.45682 0.46240 0.46590 0.47032 0.48574 Eigenvalues --- 0.49022 0.50391 0.51582 0.52284 0.53107 Eigenvalues --- 0.54006 0.54387 0.54848 0.56209 0.58041 Eigenvalues --- 0.60440 0.67775 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.25268130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35441 0.64559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 -0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 -0.00000 0.00000 2.56922 R8 2.49162 0.00000 -0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 -0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 0.00000 2.05600 R20 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 0.00000 -0.00000 2.64057 R24 2.63714 0.00000 -0.00000 0.00000 0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 -0.00000 0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 0.00000 0.00000 2.61879 R32 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 0.00000 2.65025 R38 2.62023 0.00000 -0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 -0.00000 0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.89474 -0.00000 -0.00000 0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 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0.00000 0.00000 -3.11711 D41 1.92279 -0.00000 -0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 -0.00000 0.00000 -0.00000 -1.10486 D43 -2.23838 -0.00000 -0.00001 0.00001 0.00000 -2.23838 D44 1.01715 -0.00000 -0.00000 0.00000 0.00000 1.01715 D45 0.12703 -0.00000 0.00001 -0.00001 -0.00000 0.12703 D46 -3.00765 -0.00000 0.00000 -0.00001 -0.00000 -3.00766 D47 -1.92898 0.00000 0.00001 -0.00001 0.00000 -1.92898 D48 1.21952 0.00000 0.00001 -0.00001 -0.00000 1.21952 D49 2.26856 -0.00000 0.00001 -0.00001 -0.00000 2.26856 D50 -0.86612 -0.00000 0.00001 -0.00001 -0.00000 -0.86612 D51 -3.05762 0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 0.00000 -0.00000 -0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 0.00000 3.03512 D55 0.02792 -0.00000 -0.00000 0.00000 0.00000 0.02792 D56 3.10925 -0.00000 -0.00000 0.00000 0.00000 3.10925 D57 -3.00029 -0.00000 -0.00000 0.00000 0.00000 -3.00029 D58 0.08104 -0.00000 -0.00000 0.00000 0.00000 0.08104 D59 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D60 -0.06171 -0.00000 0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 -0.00000 -0.00000 0.00000 -0.00000 0.07475 D62 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 0.00000 -0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 -0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 -0.00000 0.00000 0.00000 0.09569 D66 -2.98192 -0.00000 -0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07556 -0.00000 -0.00001 0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 -0.00001 0.00001 -0.00000 -3.12457 D73 -3.07282 -0.00000 -0.00000 0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 -0.00000 0.00000 -0.00000 0.01024 D75 0.00952 0.00000 -0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 -0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 -0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 0.00000 -0.00000 -0.00000 -0.00000 0.01330 D79 -2.96906 -0.00000 -0.00003 -0.00000 -0.00003 -2.96910 D80 0.17060 -0.00000 -0.00003 -0.00000 -0.00003 0.17056 D81 0.19130 -0.00000 -0.00003 -0.00000 -0.00004 0.19126 D82 -2.95222 -0.00000 -0.00003 -0.00000 -0.00004 -2.95226 D83 -3.13654 -0.00000 -0.00000 0.00000 -0.00000 -3.13654 D84 0.02007 -0.00000 -0.00000 -0.00000 -0.00000 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11959 0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D87 3.13691 0.00000 0.00000 -0.00000 0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D92 -3.13881 0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.269414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.321929 7.766812 2 9 0 -0.087933 7.408650 1.301284 3 9 0 3.020225 10.138241 4.855003 4 8 0 2.704741 5.902207 5.079788 5 1 0 1.752294 5.741559 5.042744 6 7 0 4.798114 6.207617 1.522613 7 7 0 4.794987 8.213657 2.572096 8 7 0 4.682142 7.206795 3.466495 9 7 0 1.889314 7.703743 8.785134 10 7 0 -0.107498 9.176166 15.968987 11 6 0 4.864962 7.562123 1.426295 12 6 0 4.673274 6.022845 2.822127 13 6 0 4.423035 7.484386 4.853056 14 6 0 2.922413 7.294599 5.179660 15 6 0 2.067511 8.088962 4.134097 16 6 0 1.310871 7.388524 3.191010 17 6 0 0.635106 8.094745 2.203950 18 6 0 0.636068 9.495117 2.176897 19 6 0 1.424514 10.148745 3.094403 20 6 0 2.149276 9.478702 4.037129 21 6 0 2.568825 7.821737 6.509327 22 6 0 2.207626 7.097617 7.634334 23 6 0 1.755042 5.482068 9.397813 24 6 0 1.646194 6.824174 9.770737 25 6 0 1.277056 7.307333 11.108844 26 6 0 1.214552 6.443264 12.210968 27 6 0 0.858136 6.919927 13.463295 28 6 0 0.560218 8.279592 13.629668 29 6 0 0.625483 9.153720 12.535277 30 6 0 0.982373 8.666775 11.287610 31 6 0 0.192106 8.774841 14.919729 32 1 0 4.975688 8.083850 0.485813 33 1 0 4.574563 5.080373 3.339556 34 1 0 1.290680 6.305725 3.159420 35 1 0 -0.025018 10.009498 1.480503 36 1 0 2.581965 8.898447 6.638310 37 1 0 1.580241 4.606228 10.008445 38 1 0 1.457905 5.391139 12.102082 39 1 0 0.812918 6.249771 14.315461 40 1 0 0.394889 10.205394 12.670901 41 1 0 1.036569 9.332357 10.432777 42 1 0 4.726218 8.511161 5.046795 43 1 0 4.998236 6.801694 5.483750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165362 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796907 4.934115 4.253710 0.000000 5 H 2.790600 4.490451 4.579706 0.966610 0.000000 6 N 6.825051 5.036360 5.451194 4.138717 4.678200 7 N 6.491357 5.109395 3.473539 4.000056 4.633935 8 N 5.316071 5.242375 3.644626 2.866143 3.635311 9 N 2.607662 7.746263 4.759376 4.200005 4.227815 10 N 9.349078 14.773828 11.585718 11.713333 11.603367 11 C 7.237455 4.956849 4.668563 4.557399 5.107040 12 C 5.577833 5.186763 4.878692 2.997783 3.679998 13 C 4.261053 5.741921 3.001804 2.346750 3.194728 14 C 3.335041 4.910906 2.863786 1.412839 1.949322 15 C 4.568137 3.624030 2.372111 2.466231 2.536790 16 C 5.097067 2.351196 3.640289 2.778398 2.517195 17 C 6.406941 1.344737 4.110079 4.166660 3.852837 18 C 7.146650 2.375758 3.642810 5.061145 4.852653 19 C 6.761226 3.607062 2.376155 4.859406 4.829779 20 C 5.584880 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861119 2.882142 2.397218 2.672962 22 C 1.780719 6.743430 4.198856 2.863885 2.960162 23 C 1.695355 8.524204 6.627047 4.441147 4.362793 24 C 2.562659 8.664897 6.085675 4.896483 4.851518 25 C 3.992852 9.902611 7.082599 6.353125 6.282919 26 C 4.685903 11.029489 8.427545 7.305281 7.222533 27 C 6.064242 12.208538 9.441126 8.644588 8.549488 28 C 6.765661 12.376094 9.300589 9.129699 9.033157 29 C 6.313940 11.391085 8.104978 8.395235 8.309668 30 C 5.004023 10.122013 6.906264 7.010453 6.938877 31 C 8.189925 13.689665 10.543046 10.554137 10.449393 32 H 8.270799 5.173118 5.209049 5.569683 6.053282 33 H 5.034808 5.595918 5.504051 2.683291 3.362026 34 H 4.796155 2.563140 4.533708 2.418720 2.019476 35 H 8.148213 2.607775 4.547233 6.105430 5.836412 36 H 3.770852 6.150748 2.215704 3.379575 3.633198 37 H 2.430613 9.297904 7.696407 5.218786 5.096740 38 H 4.397047 11.095818 8.803179 7.150413 7.074157 39 H 6.755711 13.096692 10.463874 9.433847 9.334023 40 H 7.149656 11.718493 8.245311 9.026508 8.941876 41 H 4.951694 9.399432 5.974604 6.572916 6.516022 42 H 4.899649 6.198422 2.365287 3.300621 4.063857 43 H 3.910654 6.612907 3.929427 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965156 6.877847 6.027832 0.000000 10 N 15.542684 14.298163 13.532604 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453814 12 C 1.318508 2.208390 1.347971 6.792149 14.340123 13 C 3.586457 2.423420 1.437618 4.682851 12.122366 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220841 3.145556 2.839050 4.670363 12.082106 16 C 4.042147 3.633588 3.387386 5.632777 12.980144 17 C 4.621267 4.177833 4.331394 6.711028 13.827406 18 C 5.344003 4.369775 4.823919 6.960491 13.815801 19 C 5.420718 3.921410 4.405185 6.211158 13.001841 20 C 4.902972 3.278178 3.450014 5.075589 12.147172 21 C 5.695826 4.539955 3.755408 2.378014 9.923827 22 C 6.697452 5.793638 4.848301 1.339048 8.896438 23 C 8.473811 7.955706 6.835431 2.308516 7.765034 24 C 8.851344 7.979097 7.007627 1.343192 6.857522 25 C 10.271468 9.277572 8.367211 2.435494 5.387997 26 C 11.275565 10.433679 9.437847 3.712203 4.831074 27 C 12.594074 11.652929 10.707069 4.854162 3.507357 28 C 12.993600 11.840926 11.019584 5.056443 2.592701 29 C 12.139569 10.841285 10.123724 4.214650 3.511144 30 C 10.768589 9.523735 8.774376 2.830612 4.833486 31 C 14.397523 13.189598 12.401441 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332808 33 H 2.149870 3.233428 2.132923 6.614147 14.078343 34 H 3.871803 4.033029 3.522532 5.827647 13.201490 35 H 6.141553 5.258238 5.827234 7.895492 14.512664 36 H 6.190496 4.679797 4.163273 2.552633 9.714518 37 H 9.215666 8.868338 7.692974 3.344640 7.698107 38 H 11.124243 10.484434 9.394980 4.066497 5.632928 39 H 13.399274 12.554694 11.557978 5.818693 3.484983 40 H 12.635463 11.194362 10.587408 4.857031 3.491286 41 H 10.163870 8.784504 8.144771 2.468661 5.655343 42 H 4.210861 2.493466 2.049552 4.761840 11.962496 43 H 4.010434 3.242326 2.081667 4.623659 11.901547 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547435 0.000000 15 C 3.928801 3.574927 2.535924 1.566867 0.000000 16 C 3.971891 3.647863 3.529469 2.561371 1.397330 17 C 4.333603 4.580580 4.662479 3.837559 2.403598 18 C 4.709927 5.363956 5.054304 4.368780 2.803022 19 C 4.616262 5.258481 4.379817 3.839029 2.395227 20 C 4.226663 4.448566 3.132573 2.583297 1.395516 21 C 5.583624 4.610874 2.509011 1.473402 2.442221 22 C 6.768822 5.512884 3.576749 2.564205 3.640612 23 C 8.805868 7.214441 5.637577 4.737176 5.882197 24 C 8.974115 7.621582 5.685975 4.788321 5.792142 25 C 10.329073 9.047314 7.004528 6.153258 7.062780 26 C 11.440563 10.014481 8.094267 7.285660 8.286839 27 C 12.702615 11.339951 9.336130 8.545187 9.479619 28 C 12.960243 11.781896 9.621987 8.829089 9.616348 29 C 11.996492 10.978718 8.730669 7.926999 8.590284 30 C 10.655529 9.606119 7.391866 6.553905 7.258385 31 C 14.331051 13.191145 10.995632 10.223240 10.968931 32 H 1.081188 3.130105 4.442702 5.183730 4.665565 33 H 3.147060 1.079691 2.844806 3.319395 3.996025 34 H 4.166263 3.411118 3.750906 2.778812 2.175637 35 H 5.468499 6.306132 6.126621 5.453603 3.886990 36 H 5.844907 5.215929 2.928522 2.194514 2.681606 37 H 9.652979 7.950901 6.553114 5.687348 6.846520 38 H 11.414623 9.841504 8.106914 7.327200 8.434373 39 H 13.574680 12.126441 10.202663 9.434219 10.421939 40 H 12.385862 11.523742 9.205897 8.424950 8.952875 41 H 9.945202 9.060931 6.783541 5.941725 6.502480 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575102 4.727587 5.030477 4.287904 3.005548 22 C 4.542238 5.740745 6.164529 5.525723 4.314261 23 C 6.508169 7.735115 8.336563 7.849847 6.698167 24 C 6.612393 7.739051 8.112995 7.461591 6.338286 25 C 7.918323 8.962659 9.218294 8.504507 7.448810 26 C 9.069864 10.158915 10.503857 9.843090 8.769220 27 C 10.292930 11.322667 11.578588 10.874740 9.852257 28 C 10.503479 11.427459 11.517344 10.734643 9.796927 29 C 9.534202 10.385462 10.364009 9.526732 8.639795 30 C 8.203461 9.108276 9.154844 8.337887 7.388529 31 C 11.863236 12.741657 12.770891 11.968491 11.079572 32 H 4.607868 4.668272 4.866594 4.866145 4.748270 33 H 4.000164 5.088749 6.029385 5.972546 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909149 4.903747 3.932202 2.700011 37 H 7.368253 8.600766 9.280401 8.862715 7.727963 38 H 9.133366 10.293663 10.771599 10.186962 9.068055 39 H 11.193665 12.252520 12.566156 11.894881 10.856148 40 H 9.931874 10.680337 10.520778 9.631856 8.840134 41 H 7.503127 8.331053 8.267191 7.393830 6.493369 42 H 4.045843 4.999237 5.092525 4.170703 2.931925 43 H 4.381517 5.609454 6.100681 5.448231 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020211 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211752 4.264849 2.795299 29 C 6.470148 5.545266 4.959901 3.756504 2.422478 30 C 5.105184 4.160520 3.782951 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694874 4.225344 32 H 6.491874 7.728918 9.826778 9.943949 11.275268 33 H 4.646021 5.302526 6.694290 7.278480 8.728960 34 H 3.892791 4.636026 6.309642 6.641136 8.012288 35 H 6.066580 7.164732 9.292472 9.036992 10.084743 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198455 4.840963 2.722063 2.743030 2.165878 39 H 8.154141 6.877610 5.065593 4.656051 3.408263 40 H 6.955056 6.189612 5.905331 4.627026 3.408371 41 H 4.474733 3.767853 4.051183 2.664756 2.148400 42 H 2.696044 3.877727 6.077388 5.886263 7.077737 43 H 2.827426 3.535546 5.251629 5.441962 6.763471 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422436 13.664699 13.867070 12.855290 11.531054 33 H 9.583793 10.940104 11.499408 10.805030 9.430677 34 H 9.052912 10.331224 10.679692 9.821418 8.469775 35 H 11.375299 12.406156 12.285654 11.106913 9.949728 36 H 6.241174 7.312082 7.304076 6.218295 4.922231 37 H 2.891286 4.220264 5.258071 5.289246 4.299041 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242169 9.398487 9.543316 8.561907 7.279310 43 H 7.726590 8.990414 9.393411 8.624212 7.300033 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921123 4.162407 0.000000 34 H 12.066825 4.887656 3.509676 0.000000 35 H 13.497567 5.450191 6.993461 4.274080 0.000000 36 H 8.620244 6.651820 5.424935 4.526843 5.885046 37 H 6.589761 10.691279 7.325630 7.062668 10.222425 38 H 4.581575 12.432345 9.305481 8.990863 11.676739 39 H 2.669555 14.558560 11.661387 11.166407 13.400516 40 H 2.672982 13.189429 11.437199 10.318824 11.199986 41 H 4.599639 10.771143 8.995029 7.882055 9.040392 42 H 10.867498 4.587744 3.835098 4.497672 6.126801 43 H 10.771717 5.159827 2.782088 4.403915 7.179768 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589197 2.239277 0.000000 39 H 8.311658 4.673372 2.460144 0.000000 40 H 6.548554 6.312241 4.962924 4.304217 0.000000 41 H 4.120013 4.776184 4.300850 4.962620 2.486593 42 H 2.698283 7.054335 8.378154 10.311933 8.930723 43 H 3.401140 6.080759 7.637141 9.788801 9.188641 41 42 43 41 H 0.000000 42 H 6.580020 0.000000 43 H 6.825828 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406300 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748483008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4299148568 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000028 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3180 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000618 -0.000000006 -0.000000031 2 9 -0.000000578 -0.000000449 0.000000256 3 9 -0.000000816 0.000000206 -0.000000070 4 8 0.000000151 0.000000102 -0.000000069 5 1 0.000000246 -0.000000062 0.000000025 6 7 -0.000000287 0.000000642 -0.000000281 7 7 -0.000000618 0.000000628 -0.000000269 8 7 -0.000000269 0.000000600 -0.000000264 9 7 0.000000178 -0.000000101 0.000000080 10 7 0.000000643 -0.000000601 0.000000274 11 6 -0.000000607 0.000000663 -0.000000322 12 6 -0.000000122 0.000000613 -0.000000310 13 6 -0.000000163 0.000000537 -0.000000284 14 6 -0.000000188 0.000000179 -0.000000070 15 6 -0.000000414 0.000000064 -0.000000004 16 6 -0.000000365 -0.000000170 0.000000093 17 6 -0.000000663 -0.000000356 0.000000159 18 6 -0.000000985 -0.000000307 0.000000154 19 6 -0.000000953 -0.000000089 0.000000170 20 6 -0.000000742 0.000000006 0.000000016 21 6 -0.000000081 0.000000114 0.000000002 22 6 0.000000194 -0.000000007 -0.000000079 23 6 0.000000745 -0.000000130 0.000000030 24 6 0.000000492 -0.000000090 0.000000021 25 6 0.000000531 -0.000000238 0.000000091 26 6 0.000000844 -0.000000268 0.000000117 27 6 0.000000888 -0.000000367 0.000000140 28 6 0.000000586 -0.000000421 0.000000192 29 6 0.000000268 -0.000000416 0.000000157 30 6 0.000000233 -0.000000286 0.000000161 31 6 0.000000627 -0.000000527 0.000000212 32 1 -0.000000823 0.000000701 -0.000000303 33 1 0.000000178 0.000000583 -0.000000301 34 1 -0.000000120 -0.000000155 0.000000086 35 1 -0.000001149 -0.000000430 0.000000247 36 1 -0.000000329 0.000000087 -0.000000032 37 1 0.000001024 -0.000000161 0.000000039 38 1 0.000001081 -0.000000208 0.000000059 39 1 0.000001132 -0.000000373 0.000000133 40 1 0.000000045 -0.000000463 0.000000220 41 1 -0.000000009 -0.000000300 0.000000151 42 1 -0.000000431 0.000000593 -0.000000273 43 1 0.000000010 0.000000664 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001149 RMS 0.000000426 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 0.000000014 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 45 DE= -1.59D-11 DEPred=-8.27D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00053 0.00221 0.00535 0.00609 0.00954 Eigenvalues --- 0.01207 0.01352 0.01514 0.01602 0.01796 Eigenvalues --- 0.01829 0.01878 0.01985 0.02026 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02141 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02201 0.02227 Eigenvalues --- 0.02289 0.02347 0.02426 0.02452 0.02482 Eigenvalues --- 0.02553 0.03788 0.04644 0.05338 0.05516 Eigenvalues --- 0.05748 0.06133 0.06450 0.07302 0.07522 Eigenvalues --- 0.08203 0.08283 0.09337 0.12605 0.14103 Eigenvalues --- 0.15340 0.15767 0.15851 0.15918 0.15987 Eigenvalues --- 0.15998 0.16011 0.16014 0.16032 0.16163 Eigenvalues --- 0.16239 0.16432 0.19475 0.21957 0.22050 Eigenvalues --- 0.22940 0.23260 0.23306 0.23562 0.23717 Eigenvalues --- 0.23992 0.24488 0.24820 0.24941 0.24972 Eigenvalues --- 0.25016 0.25041 0.25862 0.26064 0.26491 Eigenvalues --- 0.27478 0.30662 0.32641 0.34097 0.34415 Eigenvalues --- 0.34760 0.34915 0.35019 0.35268 0.35294 Eigenvalues --- 0.35314 0.35408 0.35495 0.35519 0.35839 Eigenvalues --- 0.36025 0.36213 0.36721 0.37364 0.40028 Eigenvalues --- 0.40744 0.41237 0.41716 0.42201 0.42337 Eigenvalues --- 0.42814 0.43895 0.44779 0.45462 0.45513 Eigenvalues --- 0.45657 0.46260 0.46588 0.47002 0.48596 Eigenvalues --- 0.49025 0.50393 0.51587 0.52283 0.53071 Eigenvalues --- 0.54076 0.54364 0.54757 0.56208 0.58096 Eigenvalues --- 0.60373 0.67684 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.79389214D-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: 0.63839 0.36161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 -0.00000 0.00000 3.20376 R3 2.54119 -0.00000 -0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 0.00000 -0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 0.00000 2.55390 R10 2.49433 0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 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1.78656 A4 1.78357 0.00000 0.00000 -0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 -0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 0.00000 -0.00000 0.00000 2.15006 A11 2.12039 0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 -0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00000 0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 -0.00000 0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 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0.08104 -0.00000 -0.00000 -0.00000 -0.00000 0.08104 D59 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D60 -0.06171 0.00000 0.00000 0.00000 0.00000 -0.06170 D61 0.07475 0.00000 0.00000 -0.00000 -0.00000 0.07475 D62 -3.12689 0.00000 0.00000 0.00000 0.00000 -3.12689 D63 -3.10667 -0.00000 -0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 -0.00000 -0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 -0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 -0.00000 -0.00000 -0.00000 -2.98192 D67 -0.04125 0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 0.00000 0.00000 3.03329 D69 3.03326 0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00001 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 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-0.00000 0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.597701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189113 5.321931 7.766812 2 9 0 -0.087917 7.408658 1.301261 3 9 0 3.020218 10.138243 4.855006 4 8 0 2.704725 5.902209 5.079786 5 1 0 1.752277 5.741564 5.042743 6 7 0 4.798116 6.207611 1.522622 7 7 0 4.794992 8.213651 2.572103 8 7 0 4.682138 7.206790 3.466503 9 7 0 1.889305 7.703745 8.785134 10 7 0 -0.107485 9.176160 15.968995 11 6 0 4.864970 7.562116 1.426304 12 6 0 4.673268 6.022840 2.822136 13 6 0 4.423025 7.484383 4.853062 14 6 0 2.922400 7.294601 5.179659 15 6 0 2.067507 8.088966 4.134090 16 6 0 1.310873 7.388529 3.190997 17 6 0 0.635116 8.094752 2.203933 18 6 0 0.636083 9.495124 2.176879 19 6 0 1.424523 10.148750 3.094392 20 6 0 2.149275 9.478706 4.037124 21 6 0 2.568809 7.821739 6.509326 22 6 0 2.207615 7.097619 7.634333 23 6 0 1.755043 5.482069 9.397814 24 6 0 1.646192 6.824175 9.770738 25 6 0 1.277057 7.307333 11.108847 26 6 0 1.214575 6.443266 12.210973 27 6 0 0.858162 6.919928 13.463302 28 6 0 0.560225 8.279589 13.629674 29 6 0 0.625469 9.153715 12.535279 30 6 0 0.982356 8.666771 11.287611 31 6 0 0.192116 8.774836 14.919736 32 1 0 4.975703 8.083841 0.485821 33 1 0 4.574550 5.080368 3.339565 34 1 0 1.290680 6.305730 3.159408 35 1 0 -0.024995 10.009506 1.480478 36 1 0 2.581947 8.898450 6.638308 37 1 0 1.580246 4.606230 10.008448 38 1 0 1.457944 5.391144 12.102088 39 1 0 0.812961 6.249773 14.315471 40 1 0 0.394860 10.205386 12.670902 41 1 0 1.036536 9.332352 10.432775 42 1 0 4.726209 8.511158 5.046802 43 1 0 4.998220 6.801691 5.483760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165378 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790604 4.490457 4.579706 0.966610 0.000000 6 N 6.825044 5.036351 5.451200 4.138717 4.678203 7 N 6.491352 5.109389 3.473546 4.000057 4.633938 8 N 5.316062 5.242370 3.644631 2.866143 3.635313 9 N 2.607662 7.746278 4.759375 4.200005 4.227815 10 N 9.349078 14.773857 11.585719 11.713332 11.603368 11 C 7.237450 4.956841 4.668569 4.557399 5.107044 12 C 5.577824 5.186756 4.878696 2.997783 3.680000 13 C 4.261044 5.741918 3.001807 2.346750 3.194728 14 C 3.335040 4.910905 2.863786 1.412839 1.949322 15 C 4.568143 3.624030 2.372111 2.466231 2.536792 16 C 5.097079 2.351196 3.640290 2.778398 2.517199 17 C 6.406954 1.344737 4.110079 4.166660 3.852841 18 C 7.146663 2.375758 3.642810 5.061145 4.852656 19 C 6.761234 3.607062 2.376156 4.859405 4.829781 20 C 5.584884 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861123 2.882141 2.397218 2.672960 22 C 1.780719 6.743442 4.198854 2.863884 2.960162 23 C 1.695355 8.524225 6.627046 4.441146 4.362796 24 C 2.562659 8.664917 6.085673 4.896482 4.851519 25 C 3.992852 9.902634 7.082598 6.353124 6.282920 26 C 4.685903 11.029519 8.427542 7.305280 7.222537 27 C 6.064242 12.208570 9.441123 8.644587 8.549492 28 C 6.765661 12.376121 9.300589 9.129698 9.033158 29 C 6.313939 11.391106 8.104981 8.395235 8.309667 30 C 5.004023 10.122031 6.906267 7.010453 6.938876 31 C 8.189925 13.689694 10.543047 10.554136 10.449394 32 H 8.270795 5.173109 5.209056 5.569684 6.053286 33 H 5.034797 5.595911 5.504054 2.683289 3.362026 34 H 4.796166 2.563141 4.533708 2.418719 2.019481 35 H 8.148228 2.607775 4.547233 6.105430 5.836416 36 H 3.770852 6.150750 2.215702 3.379575 3.633195 37 H 2.430613 9.297928 7.696406 5.218785 5.096745 38 H 4.397047 11.095851 8.803173 7.150411 7.074163 39 H 6.755710 13.096727 10.463870 9.433845 9.334028 40 H 7.149655 11.718510 8.245316 9.026507 8.941873 41 H 4.951693 9.399444 5.974611 6.572916 6.516018 42 H 4.899641 6.198418 2.365290 3.300621 4.063857 43 H 3.910639 6.612904 3.929429 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027828 0.000000 10 N 15.542680 14.298161 13.532598 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792145 14.340116 13 C 3.586457 2.423420 1.437618 4.682845 12.122359 14 C 4.251327 3.339252 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670370 12.082117 16 C 4.042142 3.633585 3.387382 5.632788 12.980161 17 C 4.621261 4.177829 4.331390 6.711042 13.827431 18 C 5.343998 4.369771 4.823916 6.960505 13.815827 19 C 5.420717 3.921410 4.405184 6.211169 13.001861 20 C 4.902973 3.278180 3.450015 5.075595 12.147182 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697449 5.793636 4.848298 1.339049 8.896438 23 C 8.473804 7.955700 6.835422 2.308516 7.765033 24 C 8.851339 7.979093 7.007620 1.343191 6.857522 25 C 10.271463 9.277568 8.367204 2.435494 5.387997 26 C 11.275556 10.433669 9.437834 3.712202 4.831074 27 C 12.594065 11.652921 10.707057 4.854162 3.507357 28 C 12.993595 11.840923 11.019578 5.056443 2.592701 29 C 12.139569 10.841287 10.123723 4.214651 3.511144 30 C 10.768589 9.523738 8.774375 2.830613 4.833486 31 C 14.397519 13.189595 12.401435 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332808 33 H 2.149870 3.233428 2.132923 6.614142 14.078334 34 H 3.871796 4.033025 3.522527 5.827657 13.201505 35 H 6.141546 5.258233 5.827230 7.895510 14.512698 36 H 6.190498 4.679801 4.163275 2.552633 9.714519 37 H 9.215658 8.868331 7.692964 3.344640 7.698105 38 H 11.124229 10.484419 9.394963 4.066495 5.632928 39 H 13.399262 12.554683 11.557963 5.818692 3.484983 40 H 12.635466 11.194369 10.587411 4.857033 3.491286 41 H 10.163874 8.784512 8.144776 2.468663 5.655343 42 H 4.210860 2.493466 2.049552 4.761834 11.962488 43 H 4.010435 3.242326 2.081667 4.623649 11.901533 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971886 3.647858 3.529467 2.561370 1.397330 17 C 4.333598 4.580575 4.662476 3.837559 2.403598 18 C 4.709922 5.363952 5.054302 4.368780 2.803022 19 C 4.616262 5.258479 4.379816 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442224 22 C 6.768820 5.512880 3.576744 2.564204 3.640618 23 C 8.805863 7.214431 5.637567 4.737175 5.882205 24 C 8.974111 7.621575 5.685966 4.788320 5.792150 25 C 10.329070 9.047307 7.004520 6.153258 7.062789 26 C 11.440555 10.014469 8.094253 7.285658 8.286848 27 C 12.702608 11.339940 9.336117 8.545186 9.479629 28 C 12.960241 11.781889 9.621979 8.829089 9.616358 29 C 11.996495 10.978716 8.730667 7.927000 8.590293 30 C 10.655531 9.606117 7.391865 6.553907 7.258393 31 C 14.331049 13.191138 10.995625 10.223240 10.968940 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166258 3.411111 3.750903 2.778811 2.175637 35 H 5.468492 6.306126 6.126618 5.453603 3.886991 36 H 5.844910 5.215930 2.928524 2.194515 2.681607 37 H 9.652972 7.950890 6.553103 5.687347 6.846529 38 H 11.414610 9.841487 8.106894 7.327196 8.434382 39 H 13.574669 12.126427 10.202646 9.434217 10.421949 40 H 12.385869 11.523743 9.205899 8.424953 8.952883 41 H 9.945209 9.060934 6.783546 5.941728 6.502487 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575105 4.727591 5.030481 4.287907 3.005550 22 C 4.542247 5.740755 6.164539 5.525731 4.314266 23 C 6.508184 7.735133 8.336581 7.849860 6.698173 24 C 6.612407 7.739069 8.113013 7.461604 6.338293 25 C 7.918338 8.962679 9.218315 8.504522 7.448818 26 C 9.069882 10.158939 10.503882 9.843107 8.769229 27 C 10.292948 11.322693 11.578614 10.874758 9.852267 28 C 10.503496 11.427482 11.517369 10.734661 9.796937 29 C 9.534215 10.385481 10.364030 9.526748 8.639806 30 C 8.203474 9.108293 9.154863 8.337903 7.388539 31 C 11.863253 12.741680 12.770917 11.968510 11.079582 32 H 4.607865 4.668267 4.866590 4.866145 4.748273 33 H 4.000159 5.088744 6.029381 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932204 2.700011 37 H 7.368269 8.600786 9.280421 8.862729 7.727971 38 H 9.133385 10.293689 10.771624 10.186979 9.068062 39 H 11.193685 12.252548 12.566185 11.894900 10.856157 40 H 9.931885 10.680353 10.520797 9.631872 8.840144 41 H 7.503136 8.331065 8.267205 7.393843 6.493379 42 H 4.045840 4.999233 5.092521 4.170701 2.931925 43 H 4.381515 5.609452 6.100679 5.448229 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791590 7.742892 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826774 9.943947 11.275266 33 H 4.646020 5.302520 6.694279 7.278471 8.728951 34 H 3.892794 4.636034 6.309656 6.641149 8.012301 35 H 6.066585 7.164745 9.292494 9.037014 10.084769 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840961 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656050 3.408263 40 H 6.955059 6.189613 5.905330 4.627026 3.408371 41 H 4.474737 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877722 6.077378 5.886254 7.077728 43 H 2.827424 3.535537 5.251612 5.441947 6.763456 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422430 13.664694 13.867070 12.855295 11.531058 33 H 9.583779 10.940091 11.499399 10.805025 9.430673 34 H 9.052930 10.331241 10.679707 9.821429 8.469785 35 H 11.375330 12.406190 12.285685 11.106940 9.949751 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891286 4.220264 5.258069 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242154 9.398472 9.543308 8.561906 7.279310 43 H 7.726567 8.990393 9.393397 8.624204 7.300027 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921114 4.162407 0.000000 34 H 12.066840 4.887652 3.509669 0.000000 35 H 13.497600 5.450184 6.993456 4.274081 0.000000 36 H 8.620245 6.651823 5.424936 4.526843 5.885049 37 H 6.589760 10.691274 7.325617 7.062683 10.222449 38 H 4.581575 12.432333 9.305463 8.990883 11.676771 39 H 2.669555 14.558552 11.661371 11.166426 13.400552 40 H 2.672982 13.189437 11.437197 10.318833 11.200010 41 H 4.599639 10.771152 8.995029 7.882062 9.040410 42 H 10.867491 4.587744 3.835098 4.497669 6.126797 43 H 10.771703 5.159826 2.782089 4.403912 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589193 2.239281 0.000000 39 H 8.311656 4.673372 2.460144 0.000000 40 H 6.548558 6.312238 4.962924 4.304217 0.000000 41 H 4.120018 4.776181 4.300849 4.962620 2.486593 42 H 2.698286 7.054324 8.378133 10.311915 8.930727 43 H 3.401141 6.080740 7.637112 9.788776 9.188639 41 42 43 41 H 0.000000 42 H 6.580027 0.000000 43 H 6.825829 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406307 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746432608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297098021 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000016 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2470 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3261 1767. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 0.000000000 -0.000000039 2 9 -0.000000585 -0.000000460 0.000000249 3 9 -0.000000788 0.000000220 -0.000000065 4 8 0.000000167 0.000000157 -0.000000068 5 1 0.000000200 -0.000000091 0.000000022 6 7 -0.000000288 0.000000653 -0.000000326 7 7 -0.000000621 0.000000607 -0.000000292 8 7 -0.000000309 0.000000605 -0.000000279 9 7 0.000000171 -0.000000045 -0.000000022 10 7 0.000000649 -0.000000606 0.000000251 11 6 -0.000000600 0.000000688 -0.000000304 12 6 -0.000000094 0.000000619 -0.000000265 13 6 -0.000000229 0.000000535 -0.000000243 14 6 -0.000000074 0.000000215 -0.000000099 15 6 -0.000000438 -0.000000031 0.000000015 16 6 -0.000000362 -0.000000151 0.000000108 17 6 -0.000000609 -0.000000266 0.000000184 18 6 -0.000000927 -0.000000264 0.000000220 19 6 -0.000001042 -0.000000201 0.000000063 20 6 -0.000000770 0.000000042 0.000000004 21 6 -0.000000095 0.000000087 -0.000000083 22 6 0.000000205 -0.000000001 0.000000037 23 6 0.000000752 -0.000000139 0.000000023 24 6 0.000000512 -0.000000163 0.000000067 25 6 0.000000525 -0.000000240 0.000000107 26 6 0.000000846 -0.000000274 0.000000096 27 6 0.000000877 -0.000000371 0.000000137 28 6 0.000000594 -0.000000436 0.000000179 29 6 0.000000275 -0.000000384 0.000000188 30 6 0.000000245 -0.000000304 0.000000129 31 6 0.000000607 -0.000000508 0.000000272 32 1 -0.000000828 0.000000694 -0.000000310 33 1 0.000000172 0.000000577 -0.000000289 34 1 -0.000000130 -0.000000158 0.000000081 35 1 -0.000001146 -0.000000456 0.000000287 36 1 -0.000000325 0.000000102 -0.000000033 37 1 0.000001009 -0.000000174 0.000000041 38 1 0.000001067 -0.000000216 0.000000056 39 1 0.000001119 -0.000000381 0.000000141 40 1 0.000000047 -0.000000447 0.000000223 41 1 -0.000000001 -0.000000283 0.000000136 42 1 -0.000000410 0.000000595 -0.000000276 43 1 0.000000023 0.000000655 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001146 RMS 0.000000425 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 0.000000013 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 46 DE= 4.23D-11 DEPred=-2.60D-12 R=-1.63D+01 Trust test=-1.63D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00052 0.00228 0.00550 0.00605 0.00954 Eigenvalues --- 0.01208 0.01351 0.01511 0.01603 0.01796 Eigenvalues --- 0.01827 0.01878 0.01987 0.02026 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02146 0.02166 Eigenvalues --- 0.02169 0.02188 0.02195 0.02201 0.02223 Eigenvalues --- 0.02284 0.02346 0.02425 0.02452 0.02482 Eigenvalues --- 0.02555 0.03793 0.04653 0.05340 0.05516 Eigenvalues --- 0.05748 0.06115 0.06450 0.07296 0.07539 Eigenvalues --- 0.08204 0.08285 0.09345 0.12620 0.14100 Eigenvalues --- 0.15218 0.15738 0.15848 0.15928 0.15988 Eigenvalues --- 0.15997 0.16012 0.16014 0.16031 0.16162 Eigenvalues --- 0.16223 0.16401 0.19477 0.21967 0.22048 Eigenvalues --- 0.22951 0.23287 0.23313 0.23583 0.23725 Eigenvalues --- 0.23991 0.24489 0.24806 0.24934 0.24970 Eigenvalues --- 0.25024 0.25043 0.25855 0.26047 0.26511 Eigenvalues --- 0.27463 0.30682 0.32656 0.34062 0.34411 Eigenvalues --- 0.34759 0.34915 0.35024 0.35268 0.35294 Eigenvalues --- 0.35315 0.35407 0.35495 0.35520 0.35839 Eigenvalues --- 0.36025 0.36199 0.36735 0.37403 0.40106 Eigenvalues --- 0.40689 0.41251 0.41712 0.42196 0.42338 Eigenvalues --- 0.42726 0.43880 0.44781 0.45464 0.45505 Eigenvalues --- 0.45643 0.46238 0.46589 0.47036 0.48579 Eigenvalues --- 0.49039 0.50353 0.51589 0.52289 0.53074 Eigenvalues --- 0.54013 0.54390 0.54840 0.56209 0.58042 Eigenvalues --- 0.60406 0.67791 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.98266049D-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= 5.24245286D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 -0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 -0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 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2.01018 -0.00000 0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19463 -0.00000 0.00000 0.00000 0.00000 2.19463 A48 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 -0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A51 2.23240 0.00000 0.00000 0.00000 0.00000 2.23240 A52 2.00321 -0.00000 0.00000 -0.00000 -0.00000 2.00321 A53 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A54 2.18748 0.00000 0.00000 0.00000 0.00000 2.18748 A55 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A56 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A57 2.08047 0.00000 0.00000 -0.00000 -0.00000 2.08047 A58 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A59 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A60 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A61 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A62 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A63 2.09091 -0.00000 0.00000 -0.00000 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0.12704 -0.00000 0.00000 -0.00001 -0.00001 0.12703 D46 -3.00765 0.00000 0.00000 -0.00001 -0.00001 -3.00766 D47 -1.92897 -0.00000 0.00000 -0.00001 -0.00001 -1.92898 D48 1.21953 -0.00000 0.00000 -0.00001 -0.00001 1.21952 D49 2.26857 -0.00000 0.00000 -0.00001 -0.00001 2.26856 D50 -0.86612 -0.00000 0.00000 -0.00001 -0.00001 -0.86613 D51 -3.05762 -0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00479 D53 -0.02730 -0.00000 0.00000 -0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 0.00000 0.00000 3.10925 D57 -3.00029 0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 0.00000 0.00000 0.00000 0.00000 0.08104 D59 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D60 -0.06170 -0.00000 0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 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-0.00005 -0.00005 0.19123 D82 -2.95225 -0.00000 0.00000 -0.00005 -0.00005 -2.95229 D83 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 0.00000 -0.00000 -0.00000 0.02006 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 0.00000 -0.00001 -0.00001 -3.11960 D87 3.13691 -0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.275101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189124 5.321929 7.766812 2 9 0 -0.087932 7.408631 1.301284 3 9 0 3.020210 10.138243 4.855002 4 8 0 2.704750 5.902207 5.079789 5 1 0 1.752304 5.741554 5.042744 6 7 0 4.798122 6.207626 1.522614 7 7 0 4.794984 8.213667 2.572096 8 7 0 4.682143 7.206805 3.466496 9 7 0 1.889313 7.703742 8.785133 10 7 0 -0.107491 9.176171 15.968987 11 6 0 4.864962 7.562132 1.426295 12 6 0 4.673282 6.022854 2.822129 13 6 0 4.423035 7.484396 4.853057 14 6 0 2.922414 7.294601 5.179661 15 6 0 2.067508 8.088958 4.134097 16 6 0 1.310872 7.388515 3.191010 17 6 0 0.635102 8.094732 2.203950 18 6 0 0.636057 9.495104 2.176896 19 6 0 1.424499 10.148737 3.094402 20 6 0 2.149265 9.478699 4.037128 21 6 0 2.568823 7.821737 6.509327 22 6 0 2.207627 7.097617 7.634334 23 6 0 1.755046 5.482066 9.397813 24 6 0 1.646194 6.824172 9.770737 25 6 0 1.277056 7.307332 11.108844 26 6 0 1.214516 6.443257 12.210961 27 6 0 0.858101 6.919922 13.463289 28 6 0 0.560221 8.279594 13.629669 29 6 0 0.625521 9.153728 12.535284 30 6 0 0.982408 8.666781 11.287617 31 6 0 0.192111 8.774844 14.919729 32 1 0 4.975685 8.083858 0.485812 33 1 0 4.574576 5.080382 3.339559 34 1 0 1.290687 6.305716 3.159420 35 1 0 -0.025032 10.009481 1.480502 36 1 0 2.581959 8.898448 6.638310 37 1 0 1.580250 4.606226 10.008445 38 1 0 1.457837 5.391124 12.102070 39 1 0 0.812855 6.249760 14.315449 40 1 0 0.394955 10.205407 12.670912 41 1 0 1.036632 9.332367 10.432789 42 1 0 4.726212 8.511173 5.046794 43 1 0 4.998240 6.801707 5.483751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165359 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790599 4.490450 4.579706 0.966610 0.000000 6 N 6.825052 5.036360 5.451195 4.138717 4.678199 7 N 6.491358 5.109395 3.473540 4.000056 4.633934 8 N 5.316072 5.242375 3.644627 2.866143 3.635310 9 N 2.607661 7.746263 4.759376 4.200005 4.227816 10 N 9.349080 14.773831 11.585714 11.713333 11.603371 11 C 7.237456 4.956849 4.668564 4.557399 5.107039 12 C 5.577834 5.186763 4.878693 2.997783 3.679997 13 C 4.261055 5.741921 3.001804 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568136 3.624030 2.372111 2.466231 2.536790 16 C 5.097065 2.351196 3.640289 2.778398 2.517194 17 C 6.406938 1.344737 4.110079 4.166660 3.852835 18 C 7.146647 2.375758 3.642810 5.061145 4.852652 19 C 6.761223 3.607062 2.376155 4.859405 4.829778 20 C 5.584878 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861119 2.882142 2.397218 2.672963 22 C 1.780719 6.743430 4.198855 2.863885 2.960163 23 C 1.695355 8.524201 6.627047 4.441146 4.362793 24 C 2.562659 8.664896 6.085674 4.896484 4.851519 25 C 3.992853 9.902610 7.082598 6.353125 6.282921 26 C 4.685904 11.029477 8.427549 7.305282 7.222530 27 C 6.064243 12.208528 9.441128 8.644589 8.549486 28 C 6.765663 12.376096 9.300586 9.129700 9.033160 29 C 6.313941 11.391098 8.104969 8.395235 8.309676 30 C 5.004025 10.122026 6.906256 7.010454 6.938885 31 C 8.189927 13.689668 10.543042 10.554138 10.449397 32 H 8.270800 5.173118 5.209050 5.569684 6.053281 33 H 5.034809 5.595918 5.504052 2.683290 3.362024 34 H 4.796153 2.563140 4.533708 2.418720 2.019474 35 H 8.148210 2.607775 4.547233 6.105430 5.836411 36 H 3.770852 6.150749 2.215703 3.379575 3.633199 37 H 2.430612 9.297901 7.696406 5.218785 5.096740 38 H 4.397048 11.095797 8.803189 7.150415 7.074150 39 H 6.755711 13.096675 10.463880 9.433847 9.334018 40 H 7.149657 11.718515 8.245297 9.026508 8.941887 41 H 4.951695 9.399457 5.974590 6.572916 6.516035 42 H 4.899652 6.198422 2.365288 3.300621 4.063857 43 H 3.910658 6.612907 3.929427 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965157 6.877848 6.027832 0.000000 10 N 15.542683 14.298160 13.532601 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453812 12 C 1.318508 2.208390 1.347971 6.792149 14.340121 13 C 3.586457 2.423420 1.437618 4.682851 12.122363 14 C 4.251327 3.339251 2.457497 3.772814 11.363547 15 C 4.220841 3.145556 2.839050 4.670363 12.082106 16 C 4.042147 3.633588 3.387386 5.632777 12.980145 17 C 4.621268 4.177833 4.331394 6.711028 13.827408 18 C 5.344004 4.369776 4.823919 6.960490 13.815801 19 C 5.420720 3.921411 4.405186 6.211157 13.001839 20 C 4.902973 3.278179 3.450014 5.075589 12.147169 21 C 5.695826 4.539955 3.755408 2.378014 9.923825 22 C 6.697452 5.793638 4.848302 1.339048 8.896437 23 C 8.473812 7.955707 6.835432 2.308516 7.765036 24 C 8.851345 7.979098 7.007628 1.343192 6.857523 25 C 10.271469 9.277572 8.367211 2.435494 5.387997 26 C 11.275571 10.433687 9.437855 3.712205 4.831075 27 C 12.594079 11.652936 10.707075 4.854164 3.507357 28 C 12.993599 11.840924 11.019583 5.056443 2.592701 29 C 12.139563 10.841275 10.123715 4.214647 3.511144 30 C 10.768584 9.523726 8.774366 2.830608 4.833486 31 C 14.397522 13.189595 12.401439 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332806 33 H 2.149870 3.233428 2.132922 6.614147 14.078342 34 H 3.871802 4.033029 3.522532 5.827648 13.201493 35 H 6.141554 5.258239 5.827235 7.895492 14.512664 36 H 6.190496 4.679797 4.163272 2.552633 9.714516 37 H 9.215666 8.868339 7.692974 3.344640 7.698112 38 H 11.124256 10.484451 9.394998 4.066502 5.632928 39 H 13.399282 12.554706 11.557989 5.818695 3.484983 40 H 12.635453 11.194346 10.587393 4.857027 3.491286 41 H 10.163859 8.784486 8.144754 2.468654 5.655343 42 H 4.210860 2.493466 2.049552 4.761840 11.962491 43 H 4.010434 3.242326 2.081667 4.623659 11.901544 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547435 0.000000 15 C 3.928802 3.574927 2.535924 1.566867 0.000000 16 C 3.971891 3.647863 3.529469 2.561371 1.397330 17 C 4.333604 4.580580 4.662479 3.837559 2.403598 18 C 4.709928 5.363957 5.054304 4.368780 2.803022 19 C 4.616264 5.258482 4.379817 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442221 22 C 6.768822 5.512884 3.576750 2.564205 3.640612 23 C 8.805869 7.214442 5.637579 4.737176 5.882196 24 C 8.974116 7.621583 5.685976 4.788321 5.792141 25 C 10.329073 9.047314 7.004529 6.153258 7.062780 26 C 11.440570 10.014488 8.094277 7.285663 8.286837 27 C 12.702621 11.339957 9.336138 8.545189 9.479617 28 C 12.960242 11.781896 9.621985 8.829088 9.616348 29 C 11.996485 10.978712 8.730658 7.926995 8.590285 30 C 10.655522 9.606112 7.391855 6.553902 7.258387 31 C 14.331049 13.191144 10.995630 10.223239 10.968930 32 H 1.081188 3.130105 4.442702 5.183731 4.665566 33 H 3.147060 1.079691 2.844806 3.319395 3.996025 34 H 4.166263 3.411118 3.750906 2.778812 2.175637 35 H 5.468501 6.306133 6.126621 5.453603 3.886990 36 H 5.844907 5.215928 2.928521 2.194514 2.681607 37 H 9.652979 7.950901 6.553115 5.687347 6.846518 38 H 11.414637 9.841518 8.106934 7.327207 8.434371 39 H 13.574689 12.126450 10.202676 9.434223 10.421936 40 H 12.385850 11.523731 9.205879 8.424945 8.952877 41 H 9.945189 9.060919 6.783520 5.941719 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575102 4.727587 5.030477 4.287904 3.005548 22 C 4.542238 5.740744 6.164528 5.525722 4.314261 23 C 6.508167 7.735112 8.336561 7.849845 6.698165 24 C 6.612392 7.739050 8.112994 7.461590 6.338285 25 C 7.918323 8.962659 9.218293 8.504505 7.448809 26 C 9.069858 10.158906 10.503849 9.843085 8.769219 27 C 10.292924 11.322660 11.578580 10.874735 9.852256 28 C 10.503480 11.427460 11.517344 10.734641 9.796925 29 C 9.534209 10.385472 10.364016 9.526734 8.639794 30 C 8.203469 9.108286 9.154852 8.337890 7.388528 31 C 11.863237 12.741658 12.770891 11.968489 11.079570 32 H 4.607869 4.668273 4.866596 4.866147 4.748271 33 H 4.000164 5.088749 6.029386 5.972546 5.070890 34 H 1.083448 2.131500 3.400896 3.845900 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903748 3.932203 2.700011 37 H 7.368251 8.600763 9.280398 8.862713 7.727962 38 H 9.133355 10.293647 10.771585 10.186956 9.068055 39 H 11.193656 12.252507 12.566144 11.894874 10.856146 40 H 9.931885 10.680353 10.520791 9.631860 8.840132 41 H 7.503142 8.331072 8.267207 7.393837 6.493369 42 H 4.045843 4.999237 5.092525 4.170703 2.931926 43 H 4.381517 5.609454 6.100682 5.448231 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547097 1.469775 0.000000 26 C 6.020214 4.728633 3.021567 2.507217 1.401855 27 C 7.217854 5.985775 4.404547 3.776930 2.422605 28 C 7.412380 6.328906 5.211754 4.264850 2.795300 29 C 6.470144 5.545264 4.959904 3.756504 2.422479 30 C 5.105180 4.160518 3.782954 2.477245 1.402454 31 C 8.791589 7.742892 6.616398 5.694875 4.225345 32 H 6.491874 7.728919 9.826779 9.943950 11.275268 33 H 4.646021 5.302526 6.694291 7.278481 8.728960 34 H 3.892792 4.636026 6.309641 6.641136 8.012288 35 H 6.066580 7.164731 9.292468 9.036990 10.084742 36 H 1.084488 2.091694 4.468815 3.871741 4.921392 37 H 4.853928 3.498147 1.081907 2.231622 2.932367 38 H 6.198463 4.840968 2.722061 2.743031 2.165879 39 H 8.154144 6.877612 5.065592 4.656051 3.408263 40 H 6.955050 6.189609 5.905335 4.627026 3.408372 41 H 4.474725 3.767849 4.051187 2.664756 2.148400 42 H 2.696044 3.877728 6.077390 5.886265 7.077737 43 H 2.827425 3.535547 5.251632 5.441963 6.763472 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422443 13.664704 13.867069 12.855283 11.531047 33 H 9.583799 10.940110 11.499407 10.805024 9.430671 34 H 9.052906 10.331219 10.679695 9.821427 8.469784 35 H 11.375288 12.406147 12.285653 11.106923 9.949738 36 H 6.241178 7.312085 7.304075 6.218289 4.922224 37 H 2.891283 4.220264 5.258075 5.289252 4.299047 38 H 1.085378 2.133030 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242182 9.398496 9.543314 8.561893 7.279296 43 H 7.726604 8.990425 9.393410 8.624198 7.300018 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921122 4.162407 0.000000 34 H 12.066828 4.887656 3.509675 0.000000 35 H 13.497567 5.450193 6.993462 4.274080 0.000000 36 H 8.620242 6.651820 5.424934 4.526844 5.885047 37 H 6.589766 10.691279 7.325630 7.062666 10.222422 38 H 4.581574 12.432358 9.305495 8.990851 11.676722 39 H 2.669555 14.558569 11.661396 11.166397 13.400501 40 H 2.672983 13.189417 11.437188 10.318838 11.200003 41 H 4.599639 10.771131 8.995018 7.882072 9.040412 42 H 10.867495 4.587744 3.835098 4.497672 6.126801 43 H 10.771715 5.159827 2.782088 4.403915 7.179768 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589207 2.239267 0.000000 39 H 8.311663 4.673369 2.460143 0.000000 40 H 6.548544 6.312249 4.962924 4.304217 0.000000 41 H 4.119999 4.776191 4.300850 4.962620 2.486593 42 H 2.698282 7.054336 8.378180 10.311950 8.930699 43 H 3.401138 6.080761 7.637169 9.788820 9.188618 41 42 43 41 H 0.000000 42 H 6.579992 0.000000 43 H 6.825801 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406299 0.0578807 0.0550392 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748449921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4299115655 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000044 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3220 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2336 1817. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000000013 -0.000000062 2 9 -0.000000578 -0.000000448 0.000000260 3 9 -0.000000783 0.000000234 -0.000000043 4 8 0.000000160 0.000000129 -0.000000073 5 1 0.000000245 -0.000000057 0.000000029 6 7 -0.000000290 0.000000618 -0.000000261 7 7 -0.000000624 0.000000643 -0.000000281 8 7 -0.000000253 0.000000619 -0.000000257 9 7 0.000000189 -0.000000124 0.000000085 10 7 0.000000641 -0.000000602 0.000000280 11 6 -0.000000606 0.000000670 -0.000000299 12 6 -0.000000123 0.000000590 -0.000000342 13 6 -0.000000167 0.000000555 -0.000000284 14 6 -0.000000184 0.000000086 -0.000000046 15 6 -0.000000421 0.000000125 -0.000000024 16 6 -0.000000380 -0.000000186 0.000000087 17 6 -0.000000657 -0.000000326 0.000000167 18 6 -0.000000986 -0.000000335 0.000000148 19 6 -0.000000960 -0.000000079 0.000000163 20 6 -0.000000778 -0.000000042 -0.000000009 21 6 -0.000000076 0.000000133 0.000000021 22 6 0.000000183 0.000000012 -0.000000080 23 6 0.000000739 -0.000000128 0.000000072 24 6 0.000000493 -0.000000077 -0.000000029 25 6 0.000000531 -0.000000255 0.000000102 26 6 0.000000843 -0.000000262 0.000000152 27 6 0.000000891 -0.000000343 0.000000131 28 6 0.000000576 -0.000000406 0.000000212 29 6 0.000000263 -0.000000445 0.000000182 30 6 0.000000215 -0.000000258 0.000000177 31 6 0.000000651 -0.000000550 0.000000145 32 1 -0.000000823 0.000000699 -0.000000301 33 1 0.000000180 0.000000583 -0.000000310 34 1 -0.000000115 -0.000000158 0.000000087 35 1 -0.000001142 -0.000000426 0.000000248 36 1 -0.000000328 0.000000079 -0.000000027 37 1 0.000001019 -0.000000157 0.000000040 38 1 0.000001089 -0.000000205 0.000000055 39 1 0.000001135 -0.000000369 0.000000125 40 1 0.000000046 -0.000000473 0.000000214 41 1 -0.000000010 -0.000000303 0.000000149 42 1 -0.000000432 0.000000593 -0.000000268 43 1 0.000000006 0.000000661 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001142 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 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 47 DE= -1.14D-11 DEPred=-3.28D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 -1 0 0 Eigenvalues --- 0.00050 0.00230 0.00549 0.00611 0.00956 Eigenvalues --- 0.01207 0.01351 0.01513 0.01602 0.01796 Eigenvalues --- 0.01828 0.01878 0.01985 0.02027 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02139 0.02167 Eigenvalues --- 0.02169 0.02191 0.02196 0.02201 0.02227 Eigenvalues --- 0.02293 0.02345 0.02425 0.02452 0.02482 Eigenvalues --- 0.02552 0.03798 0.04646 0.05337 0.05517 Eigenvalues --- 0.05751 0.06135 0.06450 0.07300 0.07525 Eigenvalues --- 0.08204 0.08284 0.09335 0.12608 0.14098 Eigenvalues --- 0.15298 0.15751 0.15847 0.15916 0.15988 Eigenvalues --- 0.16000 0.16011 0.16014 0.16034 0.16169 Eigenvalues --- 0.16226 0.16440 0.19476 0.21914 0.22047 Eigenvalues --- 0.22938 0.23250 0.23301 0.23581 0.23715 Eigenvalues --- 0.23994 0.24491 0.24807 0.24946 0.24972 Eigenvalues --- 0.25017 0.25049 0.25853 0.26041 0.26494 Eigenvalues --- 0.27507 0.30704 0.32640 0.34088 0.34415 Eigenvalues --- 0.34767 0.34915 0.35025 0.35269 0.35295 Eigenvalues --- 0.35316 0.35409 0.35501 0.35517 0.35840 Eigenvalues --- 0.36028 0.36205 0.36704 0.37441 0.40037 Eigenvalues --- 0.40756 0.41254 0.41718 0.42180 0.42343 Eigenvalues --- 0.42754 0.43894 0.44772 0.45449 0.45474 Eigenvalues --- 0.45625 0.46254 0.46584 0.47008 0.48599 Eigenvalues --- 0.49042 0.50369 0.51588 0.52287 0.53091 Eigenvalues --- 0.54046 0.54386 0.54840 0.56209 0.58059 Eigenvalues --- 0.60344 0.67706 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.99239386D-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: 0.28655 0.71345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 -0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 -0.00000 0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 0.00000 -0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 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1.78656 A4 1.78357 -0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 -0.00000 0.00000 -0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 0.00000 0.00000 -0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 0.00000 1.91886 A18 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 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3.13319 0.00000 -0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 0.00000 0.00000 -3.11037 D78 0.01330 0.00000 0.00000 -0.00000 0.00000 0.01330 D79 -2.96913 0.00000 0.00003 0.00000 0.00003 -2.96910 D80 0.17053 0.00000 0.00003 0.00000 0.00003 0.17056 D81 0.19123 0.00000 0.00003 0.00000 0.00003 0.19126 D82 -2.95229 0.00000 0.00003 0.00000 0.00003 -2.95226 D83 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00000 0.00000 0.02006 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D87 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 -0.00000 0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 -0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.374460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189117 5.321930 7.766812 2 9 0 -0.087927 7.408650 1.301276 3 9 0 3.020220 10.138242 4.855004 4 8 0 2.704737 5.902208 5.079788 5 1 0 1.752290 5.741560 5.042744 6 7 0 4.798115 6.207616 1.522616 7 7 0 4.794988 8.213656 2.572098 8 7 0 4.682140 7.206794 3.466498 9 7 0 1.889311 7.703744 8.785134 10 7 0 -0.107493 9.176165 15.968990 11 6 0 4.864964 7.562122 1.426298 12 6 0 4.673272 6.022845 2.822130 13 6 0 4.423032 7.484386 4.853058 14 6 0 2.922409 7.294600 5.179660 15 6 0 2.067509 8.088963 4.134095 16 6 0 1.310872 7.388525 3.191005 17 6 0 0.635109 8.094746 2.203944 18 6 0 0.636072 9.495118 2.176891 19 6 0 1.424515 10.148746 3.094399 20 6 0 2.149274 9.478703 4.037128 21 6 0 2.568819 7.821738 6.509327 22 6 0 2.207622 7.097618 7.634334 23 6 0 1.755043 5.482068 9.397813 24 6 0 1.646194 6.824174 9.770737 25 6 0 1.277057 7.307333 11.108845 26 6 0 1.214555 6.443264 12.210969 27 6 0 0.858141 6.919927 13.463297 28 6 0 0.560221 8.279591 13.629670 29 6 0 0.625483 9.153719 12.535278 30 6 0 0.982371 8.666775 11.287611 31 6 0 0.192110 8.774839 14.919731 32 1 0 4.975692 8.083848 0.485815 33 1 0 4.574560 5.080372 3.339560 34 1 0 1.290681 6.305726 3.159416 35 1 0 -0.025011 10.009499 1.480494 36 1 0 2.581958 8.898448 6.638310 37 1 0 1.580244 4.606228 10.008446 38 1 0 1.457910 5.391139 12.102083 39 1 0 0.812925 6.249770 14.315463 40 1 0 0.394887 10.205393 12.670902 41 1 0 1.036565 9.332357 10.432778 42 1 0 4.726214 8.511162 5.046797 43 1 0 4.998231 6.801695 5.483753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165367 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490453 4.579706 0.966610 0.000000 6 N 6.825049 5.036356 5.451196 4.138717 4.678200 7 N 6.491355 5.109392 3.473542 4.000057 4.633936 8 N 5.316068 5.242373 3.644628 2.866143 3.635311 9 N 2.607662 7.746269 4.759376 4.200005 4.227815 10 N 9.349078 14.773839 11.585718 11.713332 11.603368 11 C 7.237453 4.956845 4.668566 4.557399 5.107041 12 C 5.577830 5.186760 4.878694 2.997783 3.679998 13 C 4.261050 5.741920 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536791 16 C 5.097071 2.351196 3.640290 2.778398 2.517196 17 C 6.406945 1.344737 4.110079 4.166660 3.852838 18 C 7.146654 2.375758 3.642810 5.061145 4.852654 19 C 6.761228 3.607062 2.376156 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672962 22 C 1.780719 6.743435 4.198855 2.863885 2.960162 23 C 1.695355 8.524211 6.627047 4.441146 4.362794 24 C 2.562659 8.664904 6.085674 4.896483 4.851519 25 C 3.992852 9.902619 7.082598 6.353124 6.282920 26 C 4.685903 11.029498 8.427544 7.305281 7.222534 27 C 6.064242 12.208548 9.441125 8.644588 8.549489 28 C 6.765661 12.376104 9.300588 9.129699 9.033158 29 C 6.313940 11.391094 8.104978 8.395235 8.309669 30 C 5.004024 10.122021 6.906264 7.010453 6.938878 31 C 8.189926 13.689676 10.543045 10.554137 10.449394 32 H 8.270798 5.173113 5.209052 5.569683 6.053282 33 H 5.034804 5.595915 5.504052 2.683290 3.362025 34 H 4.796159 2.563140 4.533708 2.418720 2.019477 35 H 8.148218 2.607775 4.547233 6.105430 5.836413 36 H 3.770852 6.150749 2.215703 3.379575 3.633197 37 H 2.430613 9.297912 7.696406 5.218785 5.096742 38 H 4.397047 11.095827 8.803178 7.150412 7.074159 39 H 6.755711 13.096702 10.463873 9.433846 9.334024 40 H 7.149656 11.718502 8.245311 9.026507 8.941876 41 H 4.951694 9.399439 5.974604 6.572916 6.516022 42 H 4.899647 6.198420 2.365288 3.300621 4.063857 43 H 3.910650 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298162 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792148 14.340120 13 C 3.586457 2.423420 1.437618 4.682849 12.122363 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839050 4.670365 12.082110 16 C 4.042144 3.633587 3.387384 5.632781 12.980150 17 C 4.621264 4.177831 4.331392 6.711033 13.827415 18 C 5.344001 4.369773 4.823918 6.960496 13.815810 19 C 5.420717 3.921410 4.405185 6.211162 13.001848 20 C 4.902972 3.278179 3.450014 5.075591 12.147175 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473809 7.955704 6.835428 2.308516 7.765034 24 C 8.851342 7.979096 7.007625 1.343192 6.857522 25 C 10.271466 9.277571 8.367208 2.435494 5.387997 26 C 11.275563 10.433677 9.437844 3.712203 4.831074 27 C 12.594072 11.652927 10.707066 4.854162 3.507357 28 C 12.993598 11.840925 11.019582 5.056443 2.592701 29 C 12.139568 10.841284 10.123723 4.214650 3.511144 30 C 10.768588 9.523735 8.774374 2.830612 4.833486 31 C 14.397521 13.189597 12.401439 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332808 33 H 2.149870 3.233428 2.132923 6.614145 14.078339 34 H 3.871799 4.033027 3.522530 5.827651 13.201496 35 H 6.141549 5.258236 5.827232 7.895499 14.512676 36 H 6.190497 4.679799 4.163274 2.552633 9.714518 37 H 9.215663 8.868336 7.692970 3.344640 7.698107 38 H 11.124240 10.484431 9.394977 4.066497 5.632928 39 H 13.399270 12.554692 11.557974 5.818693 3.484983 40 H 12.635463 11.194362 10.587407 4.857031 3.491286 41 H 10.163869 8.784504 8.144770 2.468661 5.655343 42 H 4.210861 2.493466 2.049552 4.761838 11.962493 43 H 4.010435 3.242326 2.081667 4.623655 11.901542 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647861 3.529468 2.561371 1.397330 17 C 4.333600 4.580577 4.662478 3.837559 2.403598 18 C 4.709925 5.363954 5.054303 4.368780 2.803022 19 C 4.616262 5.258480 4.379817 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442222 22 C 6.768821 5.512882 3.576747 2.564204 3.640614 23 C 8.805867 7.214437 5.637574 4.737175 5.882200 24 C 8.974114 7.621579 5.685972 4.788321 5.792145 25 C 10.329072 9.047311 7.004525 6.153258 7.062783 26 C 11.440562 10.014478 8.094263 7.285660 8.286842 27 C 12.702614 11.339948 9.336127 8.545187 9.479622 28 C 12.960242 11.781894 9.621984 8.829089 9.616351 29 C 11.996492 10.978717 8.730667 7.926999 8.590287 30 C 10.655528 9.606117 7.391864 6.553905 7.258388 31 C 14.331050 13.191143 10.995630 10.223240 10.968934 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319395 3.996024 34 H 4.166260 3.411115 3.750904 2.778812 2.175637 35 H 5.468496 6.306129 6.126620 5.453603 3.886991 36 H 5.844908 5.215929 2.928523 2.194515 2.681607 37 H 9.652977 7.950897 6.553111 5.687348 6.846523 38 H 11.414620 9.841500 8.106910 7.327200 8.434376 39 H 13.574677 12.126437 10.202659 9.434219 10.421942 40 H 12.385863 11.523741 9.205895 8.424950 8.952878 41 H 9.945202 9.060931 6.783540 5.941725 6.502483 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727588 5.030479 4.287905 3.005549 22 C 4.542241 5.740749 6.164533 5.525726 4.314263 23 C 6.508174 7.735121 8.336569 7.849851 6.698169 24 C 6.612398 7.739057 8.113002 7.461596 6.338288 25 C 7.918328 8.962666 9.218301 8.504512 7.448812 26 C 9.069870 10.158922 10.503865 9.843095 8.769223 27 C 10.292936 11.322675 11.578596 10.874746 9.852260 28 C 10.503485 11.427467 11.517353 10.734649 9.796930 29 C 9.534207 10.385470 10.364018 9.526738 8.639799 30 C 8.203467 9.108283 9.154852 8.337893 7.388532 31 C 11.863242 12.741665 12.770900 11.968497 11.079575 32 H 4.607866 4.668269 4.866592 4.866145 4.748271 33 H 4.000162 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903748 3.932203 2.700011 37 H 7.368258 8.600773 9.280407 8.862719 7.727966 38 H 9.133371 10.293670 10.771606 10.186967 9.068058 39 H 11.193671 12.252528 12.566165 11.894887 10.856151 40 H 9.931879 10.680345 10.520786 9.631862 8.840137 41 H 7.503132 8.331060 8.267198 7.393835 6.493372 42 H 4.045842 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020211 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211752 4.264849 2.795299 29 C 6.470148 5.545266 4.959901 3.756504 2.422478 30 C 5.105184 4.160520 3.782951 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694875 4.225344 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646020 5.302524 6.694286 7.278477 8.728957 34 H 3.892793 4.636029 6.309647 6.641141 8.012293 35 H 6.066582 7.164736 9.292479 9.036999 10.084752 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198455 4.840963 2.722063 2.743030 2.165878 39 H 8.154140 6.877610 5.065593 4.656051 3.408263 40 H 6.955056 6.189612 5.905332 4.627026 3.408371 41 H 4.474733 3.767853 4.051183 2.664756 2.148400 42 H 2.696043 3.877725 6.077385 5.886260 7.077734 43 H 2.827425 3.535543 5.251623 5.441957 6.763466 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422435 13.664698 13.867070 12.855291 11.531054 33 H 9.583789 10.940100 11.499404 10.805027 9.430675 34 H 9.052918 10.331229 10.679698 9.821423 8.469780 35 H 11.375309 12.406167 12.285665 11.106924 9.949738 36 H 6.241174 7.312082 7.304076 6.218295 4.922231 37 H 2.891286 4.220264 5.258071 5.289246 4.299041 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242166 9.398483 9.543314 8.561905 7.279309 43 H 7.726584 8.990409 9.393406 8.624207 7.300029 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921120 4.162407 0.000000 34 H 12.066831 4.887654 3.509672 0.000000 35 H 13.497579 5.450188 6.993459 4.274080 0.000000 36 H 8.620244 6.651821 5.424935 4.526843 5.885048 37 H 6.589761 10.691277 7.325626 7.062673 10.222433 38 H 4.581575 12.432342 9.305477 8.990869 11.676748 39 H 2.669555 14.558558 11.661383 11.166413 13.400527 40 H 2.672982 13.189430 11.437197 10.318829 11.199997 41 H 4.599639 10.771145 8.995028 7.882060 9.040401 42 H 10.867495 4.587744 3.835098 4.497671 6.126799 43 H 10.771712 5.159827 2.782088 4.403914 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589197 2.239277 0.000000 39 H 8.311658 4.673372 2.460144 0.000000 40 H 6.548554 6.312241 4.962924 4.304217 0.000000 41 H 4.120013 4.776184 4.300850 4.962620 2.486593 42 H 2.698284 7.054331 8.378150 10.311929 8.930722 43 H 3.401140 6.080753 7.637135 9.788795 9.188637 41 42 43 41 H 0.000000 42 H 6.580019 0.000000 43 H 6.825825 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748017396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298682900 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000030 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3227 3168. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 0.000000611 -0.000000005 -0.000000025 2 9 -0.000000585 -0.000000459 0.000000243 3 9 -0.000000816 0.000000205 -0.000000076 4 8 0.000000173 0.000000125 -0.000000078 5 1 0.000000225 -0.000000065 0.000000030 6 7 -0.000000282 0.000000640 -0.000000297 7 7 -0.000000623 0.000000644 -0.000000283 8 7 -0.000000286 0.000000601 -0.000000284 9 7 0.000000187 -0.000000109 0.000000062 10 7 0.000000646 -0.000000598 0.000000273 11 6 -0.000000605 0.000000662 -0.000000299 12 6 -0.000000106 0.000000605 -0.000000306 13 6 -0.000000194 0.000000535 -0.000000255 14 6 -0.000000145 0.000000171 -0.000000080 15 6 -0.000000406 0.000000034 0.000000027 16 6 -0.000000372 -0.000000171 0.000000086 17 6 -0.000000651 -0.000000328 0.000000164 18 6 -0.000000971 -0.000000307 0.000000168 19 6 -0.000000970 -0.000000092 0.000000146 20 6 -0.000000736 0.000000024 0.000000022 21 6 -0.000000100 0.000000103 -0.000000023 22 6 0.000000183 0.000000007 -0.000000030 23 6 0.000000752 -0.000000099 0.000000033 24 6 0.000000479 -0.000000125 0.000000044 25 6 0.000000532 -0.000000242 0.000000086 26 6 0.000000849 -0.000000260 0.000000074 27 6 0.000000883 -0.000000388 0.000000134 28 6 0.000000592 -0.000000427 0.000000167 29 6 0.000000276 -0.000000392 0.000000153 30 6 0.000000247 -0.000000323 0.000000143 31 6 0.000000611 -0.000000512 0.000000263 32 1 -0.000000824 0.000000699 -0.000000307 33 1 0.000000172 0.000000583 -0.000000294 34 1 -0.000000125 -0.000000163 0.000000085 35 1 -0.000001158 -0.000000435 0.000000254 36 1 -0.000000326 0.000000093 -0.000000034 37 1 0.000001023 -0.000000155 0.000000031 38 1 0.000001072 -0.000000206 0.000000060 39 1 0.000001123 -0.000000378 0.000000144 40 1 0.000000047 -0.000000454 0.000000227 41 1 -0.000000003 -0.000000293 0.000000150 42 1 -0.000000420 0.000000597 -0.000000276 43 1 0.000000018 0.000000656 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001158 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000008 Search for a local minimum. Step number 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 48 DE= 5.91D-12 DEPred=-8.37D-12 R=-7.06D-01 Trust test=-7.06D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00049 0.00224 0.00548 0.00604 0.00961 Eigenvalues --- 0.01208 0.01351 0.01512 0.01602 0.01796 Eigenvalues --- 0.01827 0.01874 0.01991 0.02027 0.02060 Eigenvalues --- 0.02064 0.02124 0.02129 0.02145 0.02166 Eigenvalues --- 0.02170 0.02189 0.02195 0.02201 0.02221 Eigenvalues --- 0.02288 0.02345 0.02425 0.02451 0.02483 Eigenvalues --- 0.02555 0.03803 0.04654 0.05340 0.05517 Eigenvalues --- 0.05750 0.06122 0.06451 0.07299 0.07531 Eigenvalues --- 0.08203 0.08288 0.09346 0.12619 0.14097 Eigenvalues --- 0.15252 0.15747 0.15843 0.15931 0.15989 Eigenvalues --- 0.15998 0.16012 0.16014 0.16034 0.16166 Eigenvalues --- 0.16230 0.16417 0.19503 0.21938 0.22048 Eigenvalues --- 0.22957 0.23297 0.23326 0.23601 0.23733 Eigenvalues --- 0.23991 0.24489 0.24810 0.24934 0.24970 Eigenvalues --- 0.25030 0.25046 0.25859 0.26046 0.26530 Eigenvalues --- 0.27489 0.30715 0.32643 0.34092 0.34411 Eigenvalues --- 0.34764 0.34916 0.35024 0.35268 0.35294 Eigenvalues --- 0.35314 0.35407 0.35503 0.35522 0.35838 Eigenvalues --- 0.36028 0.36208 0.36737 0.37446 0.40183 Eigenvalues --- 0.40704 0.41246 0.41715 0.42181 0.42344 Eigenvalues --- 0.42731 0.43887 0.44760 0.45454 0.45496 Eigenvalues --- 0.45656 0.46248 0.46593 0.47061 0.48572 Eigenvalues --- 0.49028 0.50377 0.51599 0.52292 0.53070 Eigenvalues --- 0.54055 0.54381 0.54809 0.56209 0.58049 Eigenvalues --- 0.60382 0.67775 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.23234304D-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= 4.87967469D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 -0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 -0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A31 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 -0.00000 0.00000 0.00000 0.00000 2.06952 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11962 -0.00000 0.00000 -0.00000 -0.00000 2.11962 A36 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A38 2.15329 -0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19463 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A51 2.23240 -0.00000 0.00000 0.00000 0.00000 2.23240 A52 2.00321 -0.00000 0.00000 -0.00000 -0.00000 2.00321 A53 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A54 2.18748 -0.00000 0.00000 0.00000 0.00000 2.18748 A55 2.12273 -0.00000 0.00000 0.00000 0.00000 2.12273 A56 2.07998 0.00000 0.00000 -0.00000 -0.00000 2.07998 A57 2.08047 0.00000 0.00000 -0.00000 -0.00000 2.08047 A58 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A59 2.10438 0.00000 0.00000 0.00000 0.00000 2.10438 A60 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 A61 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A62 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A63 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 -0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 0.00000 0.00000 3.11976 D5 -2.88500 -0.00000 0.00000 -0.00000 -0.00000 -2.88500 D6 -0.82781 -0.00000 0.00000 -0.00000 -0.00000 -0.82781 D7 1.26603 0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 -0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12810 0.00000 0.00000 -0.00000 -0.00000 3.12810 D12 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 -0.00000 0.00000 -0.00000 -0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D18 3.00562 0.00000 0.00000 0.00000 0.00000 3.00562 D19 -0.13510 -0.00000 0.00000 0.00000 0.00000 -0.13510 D20 1.73476 -0.00000 0.00000 0.00000 0.00000 1.73476 D21 -0.37358 0.00000 0.00000 0.00000 0.00000 -0.37358 D22 -2.46262 0.00000 0.00000 0.00000 0.00000 -2.46262 D23 -1.23929 -0.00000 0.00000 0.00000 0.00000 -1.23929 D24 2.93555 0.00000 0.00000 0.00000 0.00000 2.93555 D25 0.84651 0.00000 0.00000 0.00000 0.00000 0.84651 D26 0.01222 -0.00000 0.00000 -0.00000 -0.00000 0.01222 D27 -3.07790 0.00000 0.00000 -0.00000 -0.00000 -3.07790 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.20746 0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19988 0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 -0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 D42 -1.10486 0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 -0.00000 0.00000 -0.00000 -0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 -0.00000 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-3.10667 0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 0.00000 -0.00000 -0.00000 0.09891 D65 0.09569 -0.00000 0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00000 -0.00000 -2.98192 D67 -0.04125 0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 0.00000 0.00000 3.03329 D69 3.03326 0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96910 -0.00000 0.00000 -0.00001 -0.00001 -2.96911 D80 0.17056 -0.00000 0.00000 -0.00001 -0.00001 0.17055 D81 0.19126 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-0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.468553D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.321930 7.766812 2 9 0 -0.087924 7.408645 1.301272 3 9 0 3.020214 10.138243 4.855004 4 8 0 2.704737 5.902208 5.079788 5 1 0 1.752290 5.741559 5.042743 6 7 0 4.798118 6.207618 1.522618 7 7 0 4.794988 8.213659 2.572100 8 7 0 4.682140 7.206797 3.466500 9 7 0 1.889309 7.703743 8.785134 10 7 0 -0.107488 9.176165 15.968991 11 6 0 4.864966 7.562124 1.426300 12 6 0 4.673275 6.022847 2.822132 13 6 0 4.423030 7.484390 4.853060 14 6 0 2.922407 7.294601 5.179660 15 6 0 2.067507 8.088962 4.134093 16 6 0 1.310873 7.388522 3.191003 17 6 0 0.635110 8.094742 2.203941 18 6 0 0.636070 9.495114 2.176887 19 6 0 1.424511 10.148743 3.094397 20 6 0 2.149270 9.478702 4.037126 21 6 0 2.568816 7.821738 6.509327 22 6 0 2.207621 7.097618 7.634334 23 6 0 1.755044 5.482068 9.397813 24 6 0 1.646193 6.824174 9.770737 25 6 0 1.277056 7.307333 11.108846 26 6 0 1.214546 6.443262 12.210967 27 6 0 0.858132 6.919925 13.463296 28 6 0 0.560223 8.279591 13.629671 29 6 0 0.625495 9.153721 12.535281 30 6 0 0.982382 8.666776 11.287614 31 6 0 0.192114 8.774840 14.919733 32 1 0 4.975694 8.083850 0.485817 33 1 0 4.574563 5.080375 3.339562 34 1 0 1.290684 6.305723 3.159414 35 1 0 -0.025013 10.009494 1.480489 36 1 0 2.581953 8.898449 6.638309 37 1 0 1.580248 4.606228 10.008446 38 1 0 1.457891 5.391134 12.102079 39 1 0 0.812909 6.249767 14.315460 40 1 0 0.394907 10.205396 12.670907 41 1 0 1.036583 9.332359 10.432782 42 1 0 4.726210 8.511165 5.046798 43 1 0 4.998230 6.801699 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165368 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790602 4.490453 4.579706 0.966610 0.000000 6 N 6.825048 5.036355 5.451197 4.138717 4.678201 7 N 6.491355 5.109391 3.473543 4.000057 4.633936 8 N 5.316067 5.242372 3.644629 2.866143 3.635311 9 N 2.607662 7.746271 4.759375 4.200005 4.227816 10 N 9.349079 14.773845 11.585716 11.713332 11.603370 11 C 7.237453 4.956844 4.668567 4.557399 5.107041 12 C 5.577829 5.186759 4.878695 2.997783 3.679998 13 C 4.261050 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568140 3.624030 2.372111 2.466231 2.536791 16 C 5.097072 2.351196 3.640290 2.778398 2.517196 17 C 6.406946 1.344737 4.110079 4.166660 3.852838 18 C 7.146655 2.375758 3.642810 5.061145 4.852654 19 C 6.761229 3.607062 2.376155 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882141 2.397218 2.672962 22 C 1.780719 6.743436 4.198855 2.863885 2.960162 23 C 1.695355 8.524213 6.627046 4.441146 4.362795 24 C 2.562659 8.664907 6.085674 4.896483 4.851519 25 C 3.992852 9.902623 7.082598 6.353124 6.282921 26 C 4.685903 11.029498 8.427545 7.305281 7.222533 27 C 6.064242 12.208549 9.441126 8.644588 8.549489 28 C 6.765662 12.376109 9.300588 9.129699 9.033159 29 C 6.313940 11.391103 8.104975 8.395235 8.309672 30 C 5.004024 10.122029 6.906261 7.010453 6.938881 31 C 8.189926 13.689681 10.543044 10.554137 10.449395 32 H 8.270798 5.173113 5.209053 5.569684 6.053283 33 H 5.034803 5.595914 5.504053 2.683290 3.362025 34 H 4.796160 2.563140 4.533708 2.418720 2.019478 35 H 8.148219 2.607775 4.547233 6.105430 5.836414 36 H 3.770852 6.150750 2.215703 3.379575 3.633197 37 H 2.430613 9.297915 7.696406 5.218785 5.096742 38 H 4.397047 11.095825 8.803181 7.150412 7.074157 39 H 6.755711 13.096701 10.463875 9.433846 9.334023 40 H 7.149656 11.718513 8.245307 9.026507 8.941880 41 H 4.951694 9.399450 5.974600 6.572916 6.516026 42 H 4.899646 6.198420 2.365289 3.300621 4.063857 43 H 3.910649 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542681 14.298160 13.532599 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122361 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220841 3.145556 2.839050 4.670366 12.082112 16 C 4.042144 3.633586 3.387384 5.632783 12.980153 17 C 4.621264 4.177830 4.331392 6.711035 13.827420 18 C 5.344001 4.369773 4.823917 6.960498 13.815815 19 C 5.420718 3.921410 4.405185 6.211163 13.001851 20 C 4.902972 3.278179 3.450014 5.075592 12.147176 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473808 7.955703 6.835427 2.308516 7.765035 24 C 8.851342 7.979096 7.007624 1.343191 6.857522 25 C 10.271466 9.277570 8.367207 2.435494 5.387997 26 C 11.275563 10.433678 9.437845 3.712204 4.831075 27 C 12.594072 11.652928 10.707066 4.854163 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139566 10.841281 10.123719 4.214649 3.511144 30 C 10.768586 9.523732 8.774371 2.830611 4.833486 31 C 14.397520 13.189595 12.401437 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332807 33 H 2.149870 3.233428 2.132923 6.614144 14.078338 34 H 3.871798 4.033027 3.522529 5.827652 13.201499 35 H 6.141549 5.258235 5.827232 7.895501 14.512681 36 H 6.190497 4.679799 4.163274 2.552633 9.714517 37 H 9.215662 8.868335 7.692969 3.344640 7.698108 38 H 11.124242 10.484435 9.394980 4.066499 5.632928 39 H 13.399272 12.554694 11.557976 5.818694 3.484983 40 H 12.635460 11.194358 10.587402 4.857030 3.491286 41 H 10.163866 8.784499 8.144765 2.468659 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962490 43 H 4.010435 3.242326 2.081667 4.623654 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561371 1.397330 17 C 4.333600 4.580577 4.662478 3.837559 2.403598 18 C 4.709925 5.363954 5.054303 4.368780 2.803022 19 C 4.616262 5.258480 4.379816 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640615 23 C 8.805866 7.214436 5.637573 4.737175 5.882200 24 C 8.974113 7.621579 5.685971 4.788321 5.792146 25 C 10.329071 9.047310 7.004524 6.153258 7.062785 26 C 11.440563 10.014478 8.094265 7.285660 8.286843 27 C 12.702614 11.339948 9.336128 8.545187 9.479623 28 C 12.960241 11.781892 9.621982 8.829089 9.616353 29 C 11.996490 10.978714 8.730663 7.926998 8.590289 30 C 10.655526 9.606114 7.391860 6.553904 7.258390 31 C 14.331049 13.191141 10.995627 10.223239 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166260 3.411114 3.750904 2.778811 2.175637 35 H 5.468496 6.306129 6.126619 5.453603 3.886991 36 H 5.844909 5.215929 2.928523 2.194515 2.681607 37 H 9.652976 7.950895 6.553109 5.687347 6.846524 38 H 11.414623 9.841502 8.106914 7.327201 8.434376 39 H 13.574679 12.126438 10.202661 9.434220 10.421942 40 H 12.385859 11.523737 9.205889 8.424949 8.952881 41 H 9.945199 9.060926 6.783533 5.941724 6.502486 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542242 5.740750 6.164534 5.525727 4.314263 23 C 6.508175 7.735123 8.336571 7.849852 6.698169 24 C 6.612400 7.739060 8.113004 7.461597 6.338289 25 C 7.918331 8.962669 9.218304 8.504514 7.448813 26 C 9.069870 10.158923 10.503866 9.843096 8.769224 27 C 10.292937 11.322676 11.578598 10.874747 9.852261 28 C 10.503488 11.427471 11.517357 10.734651 9.796931 29 C 9.534212 10.385477 10.364024 9.526741 8.639800 30 C 8.203471 9.108290 9.154858 8.337897 7.388534 31 C 11.863245 12.741670 12.770905 11.968500 11.079576 32 H 4.607866 4.668269 4.866592 4.866146 4.748272 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368260 8.600775 9.280409 8.862721 7.727966 38 H 9.133370 10.293668 10.771605 10.186967 9.068059 39 H 11.193671 12.252528 12.566165 11.894887 10.856152 40 H 9.931885 10.680353 10.520794 9.631866 8.840138 41 H 7.503139 8.331069 8.267206 7.393840 6.493374 42 H 4.045841 4.999235 5.092523 4.170701 2.931925 43 H 4.381516 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470147 5.545265 4.959902 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791590 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826776 9.943949 11.275267 33 H 4.646020 5.302523 6.694285 7.278476 8.728955 34 H 3.892793 4.636030 6.309648 6.641142 8.012295 35 H 6.066583 7.164738 9.292481 9.037002 10.084756 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198457 4.840964 2.722062 2.743030 2.165878 39 H 8.154142 6.877610 5.065593 4.656051 3.408263 40 H 6.955054 6.189611 5.905333 4.627026 3.408372 41 H 4.474731 3.767852 4.051184 2.664756 2.148400 42 H 2.696043 3.877725 6.077384 5.886260 7.077732 43 H 2.827424 3.535542 5.251622 5.441955 6.763464 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422436 13.664699 13.867069 12.855289 11.531052 33 H 9.583789 10.940100 11.499403 10.805024 9.430672 34 H 9.052918 10.331230 10.679701 9.821428 8.469785 35 H 11.375310 12.406169 12.285670 11.106932 9.949745 36 H 6.241175 7.312083 7.304076 6.218293 4.922229 37 H 2.891285 4.220264 5.258072 5.289248 4.299042 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242168 9.398484 9.543311 8.561900 7.279303 43 H 7.726585 8.990409 9.393403 8.624201 7.300022 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066834 4.887653 3.509672 0.000000 35 H 13.497584 5.450187 6.993458 4.274080 0.000000 36 H 8.620243 6.651822 5.424935 4.526844 5.885048 37 H 6.589763 10.691276 7.325624 7.062675 10.222436 38 H 4.581574 12.432345 9.305478 8.990867 11.676747 39 H 2.669555 14.558560 11.661383 11.166412 13.400527 40 H 2.672982 13.189427 11.437193 10.318835 11.200007 41 H 4.599639 10.771142 8.995024 7.882067 9.040412 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771709 5.159827 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589200 2.239274 0.000000 39 H 8.311659 4.673371 2.460143 0.000000 40 H 6.548551 6.312243 4.962924 4.304217 0.000000 41 H 4.120009 4.776186 4.300850 4.962620 2.486593 42 H 2.698284 7.054330 8.378156 10.311932 8.930713 43 H 3.401140 6.080751 7.637140 9.788797 9.188628 41 42 43 41 H 0.000000 42 H 6.580010 0.000000 43 H 6.825815 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747584231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298249782 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2338 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3180 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 0.000000004 0.000000002 2 9 -0.000000578 -0.000000448 0.000000256 3 9 -0.000000784 0.000000230 -0.000000054 4 8 0.000000178 0.000000147 -0.000000074 5 1 0.000000204 -0.000000083 0.000000025 6 7 -0.000000290 0.000000661 -0.000000290 7 7 -0.000000620 0.000000633 -0.000000282 8 7 -0.000000297 0.000000599 -0.000000259 9 7 0.000000170 -0.000000039 0.000000036 10 7 0.000000646 -0.000000606 0.000000259 11 6 -0.000000602 0.000000650 -0.000000319 12 6 -0.000000099 0.000000613 -0.000000310 13 6 -0.000000207 0.000000532 -0.000000264 14 6 -0.000000114 0.000000196 -0.000000093 15 6 -0.000000437 0.000000001 -0.000000002 16 6 -0.000000360 -0.000000148 0.000000105 17 6 -0.000000630 -0.000000307 0.000000178 18 6 -0.000000959 -0.000000303 0.000000187 19 6 -0.000001013 -0.000000114 0.000000089 20 6 -0.000000765 -0.000000013 0.000000013 21 6 -0.000000084 0.000000107 -0.000000060 22 6 0.000000203 -0.000000033 -0.000000030 23 6 0.000000751 -0.000000137 0.000000012 24 6 0.000000506 -0.000000186 0.000000048 25 6 0.000000527 -0.000000247 0.000000107 26 6 0.000000845 -0.000000270 0.000000129 27 6 0.000000879 -0.000000334 0.000000137 28 6 0.000000586 -0.000000432 0.000000205 29 6 0.000000264 -0.000000418 0.000000211 30 6 0.000000230 -0.000000285 0.000000150 31 6 0.000000634 -0.000000535 0.000000190 32 1 -0.000000825 0.000000699 -0.000000303 33 1 0.000000173 0.000000578 -0.000000293 34 1 -0.000000125 -0.000000154 0.000000084 35 1 -0.000001143 -0.000000442 0.000000270 36 1 -0.000000327 0.000000102 -0.000000030 37 1 0.000001017 -0.000000149 0.000000030 38 1 0.000001078 -0.000000204 0.000000056 39 1 0.000001130 -0.000000371 0.000000126 40 1 0.000000045 -0.000000459 0.000000217 41 1 -0.000000006 -0.000000285 0.000000133 42 1 -0.000000416 0.000000597 -0.000000273 43 1 0.000000019 0.000000655 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001143 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000010 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 49 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00051 0.00233 0.00545 0.00609 0.00951 Eigenvalues --- 0.01199 0.01351 0.01514 0.01603 0.01796 Eigenvalues --- 0.01829 0.01878 0.01982 0.02025 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02137 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02201 0.02225 Eigenvalues --- 0.02292 0.02346 0.02426 0.02451 0.02482 Eigenvalues --- 0.02552 0.03801 0.04645 0.05336 0.05518 Eigenvalues --- 0.05751 0.06137 0.06451 0.07300 0.07523 Eigenvalues --- 0.08204 0.08285 0.09335 0.12606 0.14094 Eigenvalues --- 0.15285 0.15763 0.15847 0.15915 0.15988 Eigenvalues --- 0.15999 0.16011 0.16015 0.16038 0.16175 Eigenvalues --- 0.16227 0.16436 0.19457 0.21915 0.22046 Eigenvalues --- 0.22944 0.23255 0.23308 0.23590 0.23715 Eigenvalues --- 0.23994 0.24484 0.24815 0.24947 0.24973 Eigenvalues --- 0.25018 0.25057 0.25858 0.26056 0.26511 Eigenvalues --- 0.27526 0.30734 0.32625 0.34102 0.34414 Eigenvalues --- 0.34767 0.34918 0.35019 0.35269 0.35293 Eigenvalues --- 0.35316 0.35409 0.35507 0.35520 0.35837 Eigenvalues --- 0.36029 0.36212 0.36706 0.37445 0.40055 Eigenvalues --- 0.40795 0.41267 0.41720 0.42161 0.42346 Eigenvalues --- 0.42785 0.43893 0.44763 0.45439 0.45489 Eigenvalues --- 0.45644 0.46258 0.46589 0.47013 0.48573 Eigenvalues --- 0.49037 0.50406 0.51588 0.52291 0.53082 Eigenvalues --- 0.54085 0.54393 0.54822 0.56208 0.58093 Eigenvalues --- 0.60322 0.67689 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.35686882D-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= 5.09149198D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 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2.01018 -0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 -0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 -0.00000 0.00000 0.00000 0.00000 2.09091 A64 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 -0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08174 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 -0.00000 -0.00000 3.11976 D5 -2.88500 0.00000 0.00000 -0.00000 -0.00000 -2.88501 D6 -0.82781 0.00000 0.00000 -0.00000 -0.00000 -0.82781 D7 1.26603 -0.00000 0.00000 -0.00000 -0.00000 1.26603 D8 0.00426 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0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 -0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 0.00000 0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 0.00000 0.00000 0.00000 0.00000 -0.86341 D36 -0.89676 0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 0.00000 0.00000 0.00000 0.00000 1.23546 D39 -0.08946 0.00000 0.00000 0.00000 0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 0.00000 0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12703 0.00000 0.00000 0.00000 0.00000 0.12703 D46 -3.00765 0.00000 0.00000 0.00000 0.00000 -3.00765 D47 -1.92898 0.00000 0.00000 0.00000 0.00000 -1.92897 D48 1.21952 0.00000 0.00000 0.00000 0.00000 1.21953 D49 2.26856 0.00000 0.00000 0.00000 0.00000 2.26857 D50 -0.86612 0.00000 0.00000 0.00000 0.00000 -0.86612 D51 -3.05762 0.00000 0.00000 0.00000 0.00000 -3.05762 D52 0.00480 0.00000 0.00000 0.00000 0.00000 0.00480 D53 -0.02730 0.00000 0.00000 0.00000 0.00000 -0.02730 D54 3.03512 -0.00000 0.00000 0.00000 0.00000 3.03512 D55 0.02792 0.00000 0.00000 -0.00000 -0.00000 0.02792 D56 3.10925 -0.00000 0.00000 -0.00000 -0.00000 3.10925 D57 -3.00029 0.00000 0.00000 -0.00000 -0.00000 -3.00029 D58 0.08104 -0.00000 0.00000 -0.00000 -0.00000 0.08104 D59 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D60 -0.06171 0.00000 0.00000 0.00000 0.00000 -0.06171 D61 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D62 -3.12689 0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00005 0.00005 -2.95222 D83 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00001 0.00001 0.02007 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00001 0.00001 -3.11959 D87 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.956409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189109 5.321931 7.766811 2 9 0 -0.087925 7.408673 1.301272 3 9 0 3.020237 10.138240 4.855006 4 8 0 2.704723 5.902208 5.079786 5 1 0 1.752275 5.741567 5.042744 6 7 0 4.798106 6.207605 1.522616 7 7 0 4.794994 8.213644 2.572101 8 7 0 4.682138 7.206782 3.466499 9 7 0 1.889311 7.703745 8.785134 10 7 0 -0.107499 9.176159 15.968991 11 6 0 4.864966 7.562110 1.426300 12 6 0 4.673261 6.022833 2.822130 13 6 0 4.423029 7.484375 4.853060 14 6 0 2.922405 7.294599 5.179660 15 6 0 2.067512 8.088969 4.134094 16 6 0 1.310871 7.388536 3.191003 17 6 0 0.635115 8.094763 2.203941 18 6 0 0.636088 9.495135 2.176889 19 6 0 1.424535 10.148757 3.094399 20 6 0 2.149288 9.478708 4.037128 21 6 0 2.568818 7.821737 6.509327 22 6 0 2.207619 7.097619 7.634333 23 6 0 1.755039 5.482069 9.397814 24 6 0 1.646194 6.824176 9.770738 25 6 0 1.277058 7.307335 11.108846 26 6 0 1.214603 6.443273 12.210978 27 6 0 0.858187 6.919934 13.463306 28 6 0 0.560219 8.279589 13.629671 29 6 0 0.625435 9.153710 12.535271 30 6 0 0.982326 8.666767 11.287603 31 6 0 0.192106 8.774835 14.919732 32 1 0 4.975699 8.083836 0.485818 33 1 0 4.574541 5.080361 3.339558 34 1 0 1.290673 6.305737 3.159413 35 1 0 -0.024990 10.009521 1.480491 36 1 0 2.581962 8.898448 6.638310 37 1 0 1.580234 4.606231 10.008447 38 1 0 1.457999 5.391156 12.102097 39 1 0 0.813009 6.249784 14.315480 40 1 0 0.394802 10.205376 12.670888 41 1 0 1.036485 9.332343 10.432763 42 1 0 4.726219 8.511147 5.046800 43 1 0 4.998224 6.801678 5.483754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165374 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796907 4.934115 4.253710 0.000000 5 H 2.790603 4.490456 4.579706 0.966610 0.000000 6 N 6.825046 5.036354 5.451196 4.138717 4.678203 7 N 6.491353 5.109392 3.473542 4.000057 4.633938 8 N 5.316064 5.242373 3.644628 2.866143 3.635313 9 N 2.607662 7.746271 4.759376 4.200005 4.227813 10 N 9.349076 14.773840 11.585723 11.713331 11.603364 11 C 7.237451 4.956845 4.668565 4.557399 5.107043 12 C 5.577827 5.186758 4.878694 2.997783 3.680000 13 C 4.261046 5.741920 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536792 16 C 5.097076 2.351196 3.640290 2.778398 2.517199 17 C 6.406951 1.344737 4.110079 4.166660 3.852840 18 C 7.146660 2.375758 3.642810 5.061145 4.852656 19 C 6.761232 3.607062 2.376155 4.859405 4.829781 20 C 5.584884 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861121 2.882141 2.397218 2.672960 22 C 1.780719 6.743437 4.198855 2.863884 2.960161 23 C 1.695355 8.524219 6.627047 4.441146 4.362795 24 C 2.562659 8.664909 6.085674 4.896482 4.851517 25 C 3.992852 9.902624 7.082599 6.353124 6.282918 26 C 4.685903 11.029518 8.427539 7.305280 7.222538 27 C 6.064242 12.208566 9.441122 8.644587 8.549492 28 C 6.765660 12.376106 9.300592 9.129698 9.033154 29 C 6.313938 11.391083 8.104988 8.395234 8.309660 30 C 5.004022 10.122008 6.906274 7.010452 6.938868 31 C 8.189924 13.689678 10.543050 10.554136 10.449390 32 H 8.270796 5.173113 5.209051 5.569684 6.053285 33 H 5.034800 5.595913 5.504052 2.683290 3.362026 34 H 4.796163 2.563140 4.533708 2.418720 2.019480 35 H 8.148225 2.607775 4.547233 6.105430 5.836416 36 H 3.770852 6.150748 2.215703 3.379575 3.633195 37 H 2.430614 9.297921 7.696407 5.218786 5.096743 38 H 4.397047 11.095859 8.803165 7.150410 7.074169 39 H 6.755710 13.096729 10.463866 9.433845 9.334031 40 H 7.149654 11.718479 8.245327 9.026507 8.941863 41 H 4.951692 9.399411 5.974622 6.572915 6.516006 42 H 4.899642 6.198420 2.365288 3.300621 4.063857 43 H 3.910643 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877846 6.027830 0.000000 10 N 15.542683 14.298165 13.532603 7.600201 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453816 12 C 1.318508 2.208390 1.347971 6.792147 14.340121 13 C 3.586457 2.423420 1.437618 4.682848 12.122365 14 C 4.251327 3.339251 2.457497 3.772814 11.363549 15 C 4.220840 3.145556 2.839049 4.670367 12.082112 16 C 4.042143 3.633587 3.387384 5.632783 12.980151 17 C 4.621262 4.177831 4.331392 6.711036 13.827418 18 C 5.343999 4.369772 4.823917 6.960499 13.815815 19 C 5.420716 3.921409 4.405184 6.211165 13.001853 20 C 4.902971 3.278178 3.450014 5.075593 12.147180 21 C 5.695826 4.539956 3.755408 2.378014 9.923828 22 C 6.697450 5.793636 4.848299 1.339049 8.896438 23 C 8.473806 7.955701 6.835425 2.308517 7.765031 24 C 8.851340 7.979094 7.007622 1.343191 6.857521 25 C 10.271465 9.277569 8.367207 2.435495 5.387996 26 C 11.275554 10.433665 9.437831 3.712200 4.831074 27 C 12.594065 11.652918 10.707055 4.854161 3.507357 28 C 12.993598 11.840926 11.019582 5.056444 2.592701 29 C 12.139575 10.841296 10.123733 4.214653 3.511144 30 C 10.768595 9.523747 8.774385 2.830616 4.833486 31 C 14.397522 13.189599 12.401440 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332811 33 H 2.149870 3.233428 2.132923 6.614144 14.078339 34 H 3.871799 4.033028 3.522530 5.827652 13.201495 35 H 6.141547 5.258235 5.827231 7.895502 14.512681 36 H 6.190497 4.679800 4.163275 2.552633 9.714521 37 H 9.215662 8.868334 7.692967 3.344640 7.698101 38 H 11.124223 10.484408 9.394952 4.066490 5.632929 39 H 13.399259 12.554676 11.557957 5.818690 3.484982 40 H 12.635475 11.194382 10.587426 4.857036 3.491285 41 H 10.163882 8.784526 8.144792 2.468669 5.655343 42 H 4.210861 2.493466 2.049552 4.761836 11.962496 43 H 4.010435 3.242326 2.081667 4.623653 11.901544 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561371 1.397330 17 C 4.333600 4.580576 4.662478 3.837559 2.403598 18 C 4.709923 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226663 4.448565 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442223 22 C 6.768820 5.512881 3.576745 2.564204 3.640616 23 C 8.805865 7.214434 5.637569 4.737175 5.882203 24 C 8.974112 7.621577 5.685969 4.788320 5.792147 25 C 10.329071 9.047309 7.004523 6.153258 7.062786 26 C 11.440552 10.014467 8.094248 7.285656 8.286846 27 C 12.702606 11.339939 9.336115 8.545184 9.479626 28 C 12.960243 11.781893 9.621984 8.829090 9.616354 29 C 11.996501 10.978724 8.730680 7.927003 8.590287 30 C 10.655537 9.606125 7.391877 6.553910 7.258387 31 C 14.331052 13.191143 10.995631 10.223241 10.968936 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319394 3.996023 34 H 4.166261 3.411114 3.750904 2.778811 2.175637 35 H 5.468494 6.306128 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681606 37 H 9.652975 7.950895 6.553107 5.687348 6.846526 38 H 11.414601 9.841480 8.106881 7.327191 8.434381 39 H 13.574665 12.126423 10.202640 9.434214 10.421948 40 H 12.385879 11.523754 9.205917 8.424957 8.952877 41 H 9.945219 9.060946 6.783566 5.941733 6.502479 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727589 5.030480 4.287906 3.005549 22 C 4.542243 5.740751 6.164536 5.525728 4.314265 23 C 6.508179 7.735128 8.336576 7.849856 6.698172 24 C 6.612401 7.739062 8.113007 7.461600 6.338291 25 C 7.918332 8.962671 9.218307 8.504516 7.448815 26 C 9.069881 10.158937 10.503880 9.843104 8.769226 27 C 10.292945 11.322689 11.578610 10.874755 9.852264 28 C 10.503487 11.427470 11.517358 10.734654 9.796934 29 C 9.534201 10.385462 10.364013 9.526738 8.639802 30 C 8.203460 9.108275 9.154846 8.337892 7.388535 31 C 11.863244 12.741668 12.770905 11.968503 11.079579 32 H 4.607866 4.668269 4.866591 4.866144 4.748270 33 H 4.000161 5.088745 6.029382 5.972544 5.070889 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909149 4.903747 3.932202 2.700010 37 H 7.368264 8.600780 9.280415 8.862725 7.727969 38 H 9.133388 10.293693 10.771627 10.186978 9.068059 39 H 11.193686 12.252549 12.566185 11.894899 10.856155 40 H 9.931867 10.680329 10.520774 9.631859 8.840141 41 H 7.503117 8.331039 8.267181 7.393829 6.493374 42 H 4.045842 4.999235 5.092523 4.170701 2.931925 43 H 4.381516 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020207 4.728628 3.021568 2.507215 1.401855 27 C 7.217849 5.985772 4.404547 3.776928 2.422605 28 C 7.412382 6.328906 5.211749 4.264849 2.795299 29 C 6.470154 5.545268 4.959898 3.756503 2.422478 30 C 5.105190 4.160523 3.782947 2.477245 1.402454 31 C 8.791591 7.742893 6.616393 5.694874 4.225344 32 H 6.491874 7.728918 9.826775 9.943947 11.275266 33 H 4.646020 5.302522 6.694283 7.278474 8.728954 34 H 3.892792 4.636031 6.309652 6.641143 8.012295 35 H 6.066583 7.164740 9.292487 9.037006 10.084759 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498148 1.081907 2.231621 2.932363 38 H 6.198446 4.840956 2.722067 2.743028 2.165878 39 H 8.154136 6.877607 5.065594 4.656050 3.408262 40 H 6.955064 6.189616 5.905327 4.627026 3.408371 41 H 4.474743 3.767859 4.051179 2.664756 2.148400 42 H 2.696043 3.877723 6.077380 5.886257 7.077732 43 H 2.827425 3.535540 5.251616 5.441952 6.763462 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422426 13.664691 13.867071 12.855300 11.531063 33 H 9.583778 10.940091 11.499403 10.805033 9.430681 34 H 9.052929 10.331239 10.679698 9.821415 8.469771 35 H 11.375327 12.406185 12.285671 11.106917 9.949730 36 H 6.241168 7.312079 7.304079 6.218304 4.922240 37 H 2.891289 4.220264 5.258066 5.289238 4.299033 38 H 1.085378 2.133032 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877590 3.399315 2.149746 1.084747 42 H 8.242148 9.398469 9.543315 8.561922 7.279326 43 H 7.726563 8.990391 9.393405 8.624222 7.300045 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066831 4.887655 3.509671 0.000000 35 H 13.497584 5.450186 6.993457 4.274080 0.000000 36 H 8.620247 6.651822 5.424936 4.526842 5.885047 37 H 6.589756 10.691276 7.325623 7.062679 10.222442 38 H 4.581575 12.432325 9.305457 8.990888 11.676775 39 H 2.669555 14.558547 11.661369 11.166428 13.400552 40 H 2.672982 13.189446 11.437208 10.318814 11.199981 41 H 4.599640 10.771161 8.995041 7.882041 9.040380 42 H 10.867498 4.587744 3.835098 4.497671 6.126799 43 H 10.771713 5.159827 2.782089 4.403914 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589185 2.239291 0.000000 39 H 8.311652 4.673375 2.460145 0.000000 40 H 6.548567 6.312232 4.962925 4.304217 0.000000 41 H 4.120029 4.776174 4.300849 4.962620 2.486593 42 H 2.698286 7.054327 8.378116 10.311906 8.930751 43 H 3.401142 6.080746 7.637096 9.788768 9.188664 41 42 43 41 H 0.000000 42 H 6.580053 0.000000 43 H 6.825857 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406305 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747466160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298131462 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000044 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2524 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 114. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000000021 -0.000000035 2 9 -0.000000577 -0.000000458 0.000000249 3 9 -0.000000819 0.000000193 -0.000000079 4 8 0.000000131 0.000000085 -0.000000070 5 1 0.000000261 -0.000000062 0.000000026 6 7 -0.000000270 0.000000643 -0.000000295 7 7 -0.000000618 0.000000637 -0.000000298 8 7 -0.000000293 0.000000589 -0.000000278 9 7 0.000000189 -0.000000105 0.000000025 10 7 0.000000645 -0.000000593 0.000000283 11 6 -0.000000609 0.000000687 -0.000000316 12 6 -0.000000114 0.000000592 -0.000000293 13 6 -0.000000194 0.000000531 -0.000000251 14 6 -0.000000138 0.000000233 -0.000000088 15 6 -0.000000396 0.000000020 0.000000039 16 6 -0.000000359 -0.000000158 0.000000093 17 6 -0.000000667 -0.000000346 0.000000150 18 6 -0.000000961 -0.000000269 0.000000182 19 6 -0.000000962 -0.000000134 0.000000151 20 6 -0.000000756 0.000000045 0.000000014 21 6 -0.000000105 0.000000103 -0.000000036 22 6 0.000000177 0.000000025 -0.000000016 23 6 0.000000757 -0.000000092 0.000000027 24 6 0.000000481 -0.000000118 0.000000071 25 6 0.000000530 -0.000000239 0.000000078 26 6 0.000000852 -0.000000267 0.000000062 27 6 0.000000880 -0.000000407 0.000000142 28 6 0.000000590 -0.000000417 0.000000173 29 6 0.000000284 -0.000000376 0.000000134 30 6 0.000000248 -0.000000312 0.000000146 31 6 0.000000607 -0.000000515 0.000000263 32 1 -0.000000824 0.000000699 -0.000000305 33 1 0.000000173 0.000000591 -0.000000292 34 1 -0.000000127 -0.000000168 0.000000084 35 1 -0.000001156 -0.000000442 0.000000258 36 1 -0.000000330 0.000000087 -0.000000030 37 1 0.000001023 -0.000000172 0.000000041 38 1 0.000001062 -0.000000212 0.000000061 39 1 0.000001121 -0.000000383 0.000000144 40 1 0.000000051 -0.000000455 0.000000224 41 1 -0.000000001 -0.000000295 0.000000158 42 1 -0.000000420 0.000000589 -0.000000277 43 1 0.000000015 0.000000666 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000012 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 50 DE= 1.64D-11 DEPred=-2.96D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00052 0.00215 0.00547 0.00606 0.00958 Eigenvalues --- 0.01208 0.01350 0.01512 0.01602 0.01796 Eigenvalues --- 0.01827 0.01874 0.01988 0.02026 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02143 0.02166 Eigenvalues --- 0.02169 0.02189 0.02196 0.02201 0.02222 Eigenvalues --- 0.02289 0.02345 0.02427 0.02451 0.02483 Eigenvalues --- 0.02556 0.03806 0.04653 0.05341 0.05520 Eigenvalues --- 0.05751 0.06118 0.06451 0.07300 0.07535 Eigenvalues --- 0.08203 0.08286 0.09347 0.12619 0.14095 Eigenvalues --- 0.15238 0.15751 0.15842 0.15931 0.15989 Eigenvalues --- 0.15998 0.16012 0.16015 0.16035 0.16166 Eigenvalues --- 0.16229 0.16407 0.19495 0.21961 0.22048 Eigenvalues --- 0.22958 0.23297 0.23321 0.23601 0.23733 Eigenvalues --- 0.23989 0.24490 0.24816 0.24933 0.24970 Eigenvalues --- 0.25027 0.25055 0.25861 0.26058 0.26534 Eigenvalues --- 0.27506 0.30750 0.32637 0.34100 0.34409 Eigenvalues --- 0.34761 0.34919 0.35023 0.35269 0.35293 Eigenvalues --- 0.35315 0.35407 0.35508 0.35523 0.35834 Eigenvalues --- 0.36029 0.36209 0.36729 0.37455 0.40190 Eigenvalues --- 0.40737 0.41244 0.41717 0.42172 0.42345 Eigenvalues --- 0.42756 0.43888 0.44749 0.45435 0.45494 Eigenvalues --- 0.45662 0.46247 0.46595 0.47057 0.48552 Eigenvalues --- 0.49040 0.50372 0.51600 0.52297 0.53067 Eigenvalues --- 0.54086 0.54382 0.54783 0.56211 0.58105 Eigenvalues --- 0.60353 0.67764 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.06063376D-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= 5.16381164D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 -0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 -0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 -0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 -0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 -0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 0.00000 0.00000 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2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 -0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00000 0.00000 3.08175 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 0.00000 0.00000 0.00001 0.00001 3.11976 D5 -2.88501 0.00000 0.00000 0.00000 0.00000 -2.88500 D6 -0.82781 0.00000 0.00000 0.00000 0.00000 -0.82781 D7 1.26603 0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 0.00000 0.00000 0.00000 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D27 -3.07790 -0.00000 0.00000 -0.00000 -0.00000 -3.07790 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D30 1.20746 0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 -0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 -0.00000 0.00000 0.00000 0.00000 -0.08946 D40 -3.11711 -0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 -0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 -0.00000 -0.00000 1.01715 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-3.10667 0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 -0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 -0.00001 -0.00001 -3.11037 D78 0.01330 -0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96906 -0.00000 0.00000 -0.00007 -0.00007 -2.96913 D80 0.17060 -0.00000 0.00000 -0.00007 -0.00007 0.17054 D81 0.19131 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-0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.252983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189122 5.321930 7.766812 2 9 0 -0.087927 7.408635 1.301275 3 9 0 3.020208 10.138243 4.855002 4 8 0 2.704743 5.902208 5.079788 5 1 0 1.752296 5.741556 5.042744 6 7 0 4.798123 6.207623 1.522618 7 7 0 4.794986 8.213664 2.572099 8 7 0 4.682141 7.206802 3.466499 9 7 0 1.889309 7.703743 8.785133 10 7 0 -0.107486 9.176168 15.968990 11 6 0 4.864966 7.562129 1.426299 12 6 0 4.673280 6.022852 2.822132 13 6 0 4.423031 7.484394 4.853059 14 6 0 2.922408 7.294602 5.179660 15 6 0 2.067506 8.088960 4.134094 16 6 0 1.310872 7.388518 3.191005 17 6 0 0.635106 8.094735 2.203943 18 6 0 0.636062 9.495107 2.176889 19 6 0 1.424503 10.148739 3.094397 20 6 0 2.149265 9.478700 4.037126 21 6 0 2.568816 7.821738 6.509327 22 6 0 2.207622 7.097618 7.634334 23 6 0 1.755047 5.482067 9.397813 24 6 0 1.646193 6.824173 9.770737 25 6 0 1.277056 7.307332 11.108845 26 6 0 1.214526 6.443258 12.210963 27 6 0 0.858113 6.919922 13.463292 28 6 0 0.560223 8.279593 13.629671 29 6 0 0.625514 9.153725 12.535284 30 6 0 0.982400 8.666779 11.287617 31 6 0 0.192115 8.774842 14.919732 32 1 0 4.975693 8.083855 0.485816 33 1 0 4.574570 5.080380 3.339562 34 1 0 1.290686 6.305718 3.159416 35 1 0 -0.025023 10.009485 1.480492 36 1 0 2.581951 8.898449 6.638309 37 1 0 1.580253 4.606227 10.008446 38 1 0 1.457854 5.391127 12.102073 39 1 0 0.812874 6.249761 14.315453 40 1 0 0.394942 10.205403 12.670912 41 1 0 1.036616 9.332365 10.432788 42 1 0 4.726209 8.511171 5.046797 43 1 0 4.998233 6.801705 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165365 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490452 4.579706 0.966610 0.000000 6 N 6.825050 5.036358 5.451197 4.138717 4.678201 7 N 6.491356 5.109394 3.473542 4.000057 4.633936 8 N 5.316068 5.242374 3.644628 2.866143 3.635311 9 N 2.607661 7.746269 4.759376 4.200005 4.227816 10 N 9.349080 14.773843 11.585715 11.713333 11.603371 11 C 7.237454 4.956848 4.668566 4.557399 5.107041 12 C 5.577830 5.186761 4.878694 2.997783 3.679998 13 C 4.261051 5.741920 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863785 1.412839 1.949322 15 C 4.568138 3.624030 2.372111 2.466231 2.536790 16 C 5.097070 2.351196 3.640289 2.778398 2.517196 17 C 6.406944 1.344737 4.110079 4.166660 3.852837 18 C 7.146653 2.375758 3.642810 5.061145 4.852653 19 C 6.761227 3.607062 2.376155 4.859405 4.829779 20 C 5.584880 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672962 22 C 1.780719 6.743434 4.198855 2.863885 2.960163 23 C 1.695355 8.524209 6.627046 4.441146 4.362794 24 C 2.562659 8.664904 6.085674 4.896483 4.851519 25 C 3.992853 9.902620 7.082598 6.353125 6.282921 26 C 4.685904 11.029489 8.427548 7.305281 7.222531 27 C 6.064243 12.208541 9.441128 8.644588 8.549488 28 C 6.765662 12.376106 9.300587 9.129699 9.033160 29 C 6.313941 11.391106 8.104971 8.395235 8.309675 30 C 5.004025 10.122033 6.906258 7.010453 6.938884 31 C 8.189927 13.689679 10.543043 10.554137 10.449397 32 H 8.270799 5.173117 5.209052 5.569684 6.053283 33 H 5.034804 5.595915 5.504052 2.683290 3.362025 34 H 4.796158 2.563140 4.533708 2.418720 2.019477 35 H 8.148216 2.607775 4.547233 6.105430 5.836413 36 H 3.770852 6.150749 2.215703 3.379575 3.633198 37 H 2.430612 9.297911 7.696406 5.218785 5.096742 38 H 4.397048 11.095811 8.803187 7.150414 7.074152 39 H 6.755711 13.096689 10.463878 9.433847 9.334020 40 H 7.149657 11.718521 8.245301 9.026508 8.941885 41 H 4.951695 9.399460 5.974593 6.572916 6.516033 42 H 4.899647 6.198421 2.365289 3.300621 4.063857 43 H 3.910651 6.612906 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965156 6.877847 6.027830 0.000000 10 N 15.542681 14.298159 13.532599 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453811 12 C 1.318508 2.208390 1.347971 6.792148 14.340119 13 C 3.586458 2.423420 1.437618 4.682848 12.122360 14 C 4.251328 3.339251 2.457497 3.772814 11.363547 15 C 4.220842 3.145557 2.839050 4.670366 12.082110 16 C 4.042146 3.633588 3.387385 5.632782 12.980152 17 C 4.621266 4.177833 4.331393 6.711033 13.827417 18 C 5.344003 4.369775 4.823918 6.960496 13.815811 19 C 5.420719 3.921412 4.405186 6.211162 13.001847 20 C 4.902973 3.278180 3.450014 5.075591 12.147174 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697452 5.793637 4.848300 1.339048 8.896437 23 C 8.473809 7.955704 6.835429 2.308516 7.765036 24 C 8.851343 7.979096 7.007625 1.343192 6.857523 25 C 10.271467 9.277570 8.367208 2.435494 5.387997 26 C 11.275567 10.433683 9.437850 3.712205 4.831075 27 C 12.594076 11.652932 10.707070 4.854164 3.507357 28 C 12.993598 11.840923 11.019580 5.056443 2.592701 29 C 12.139563 10.841276 10.123715 4.214648 3.511144 30 C 10.768584 9.523727 8.774366 2.830609 4.833486 31 C 14.397520 13.189594 12.401437 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332806 33 H 2.149870 3.233428 2.132922 6.614145 14.078338 34 H 3.871801 4.033028 3.522530 5.827651 13.201499 35 H 6.141552 5.258238 5.827234 7.895498 14.512677 36 H 6.190497 4.679799 4.163273 2.552633 9.714516 37 H 9.215663 8.868336 7.692970 3.344640 7.698111 38 H 11.124250 10.484444 9.394990 4.066501 5.632928 39 H 13.399277 12.554700 11.557983 5.818695 3.484983 40 H 12.635455 11.194349 10.587394 4.857028 3.491286 41 H 10.163861 8.784490 8.144756 2.468655 5.655343 42 H 4.210860 2.493466 2.049552 4.761838 11.962488 43 H 4.010434 3.242326 2.081667 4.623655 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928802 3.574927 2.535923 1.566867 0.000000 16 C 3.971890 3.647861 3.529468 2.561371 1.397330 17 C 4.333603 4.580579 4.662478 3.837559 2.403598 18 C 4.709928 5.363955 5.054303 4.368780 2.803022 19 C 4.616264 5.258481 4.379817 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442222 22 C 6.768822 5.512883 3.576747 2.564204 3.640614 23 C 8.805867 7.214438 5.637574 4.737175 5.882199 24 C 8.974115 7.621580 5.685972 4.788321 5.792145 25 C 10.329072 9.047311 7.004525 6.153258 7.062784 26 C 11.440567 10.014483 8.094271 7.285662 8.286841 27 C 12.702618 11.339952 9.336133 8.545189 9.479621 28 C 12.960241 11.781893 9.621982 8.829088 9.616352 29 C 11.996486 10.978711 8.730658 7.926996 8.590289 30 C 10.655523 9.606111 7.391854 6.553903 7.258390 31 C 14.331049 13.191141 10.995627 10.223239 10.968934 32 H 1.081188 3.130105 4.442702 5.183732 4.665566 33 H 3.147060 1.079691 2.844806 3.319394 3.996024 34 H 4.166262 3.411116 3.750905 2.778812 2.175637 35 H 5.468500 6.306131 6.126620 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194514 2.681607 37 H 9.652977 7.950897 6.553110 5.687347 6.846522 38 H 11.414632 9.841511 8.106926 7.327205 8.434374 39 H 13.574684 12.126444 10.202669 9.434222 10.421940 40 H 12.385853 11.523731 9.205880 8.424946 8.952881 41 H 9.945192 9.060920 6.783522 5.941720 6.502487 42 H 3.745389 3.338213 1.087990 2.179768 2.842532 43 H 4.130248 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727588 5.030479 4.287905 3.005549 22 C 4.542241 5.740748 6.164532 5.525725 4.314263 23 C 6.508173 7.735120 8.336568 7.849850 6.698168 24 C 6.612398 7.739057 8.113001 7.461595 6.338288 25 C 7.918329 8.962667 9.218301 8.504511 7.448812 26 C 9.069865 10.158915 10.503859 9.843092 8.769222 27 C 10.292932 11.322670 11.578591 10.874743 9.852260 28 C 10.503487 11.427468 11.517354 10.734648 9.796929 29 C 9.534214 10.385479 10.364024 9.526740 8.639798 30 C 8.203473 9.108292 9.154859 8.337896 7.388532 31 C 11.863244 12.741667 12.770901 11.968497 11.079574 32 H 4.607869 4.668273 4.866596 4.866148 4.748273 33 H 4.000162 5.088747 6.029384 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903748 3.932203 2.700011 37 H 7.368257 8.600771 9.280406 8.862718 7.727965 38 H 9.133362 10.293658 10.771596 10.186963 9.068058 39 H 11.193664 12.252519 12.566156 11.894882 10.856150 40 H 9.931889 10.680358 10.520798 9.631866 8.840137 41 H 7.503145 8.331076 8.267212 7.393842 6.493373 42 H 4.045842 4.999236 5.092524 4.170702 2.931926 43 H 4.381516 5.609454 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020214 4.728632 3.021567 2.507217 1.401855 27 C 7.217853 5.985775 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211753 4.264850 2.795300 29 C 6.470145 5.545264 4.959904 3.756504 2.422478 30 C 5.105181 4.160519 3.782953 2.477245 1.402454 31 C 8.791589 7.742892 6.616397 5.694875 4.225345 32 H 6.491875 7.728919 9.826778 9.943950 11.275267 33 H 4.646020 5.302524 6.694287 7.278477 8.728957 34 H 3.892793 4.636029 6.309646 6.641141 8.012293 35 H 6.066582 7.164736 9.292477 9.036998 10.084752 36 H 1.084488 2.091694 4.468815 3.871741 4.921392 37 H 4.853927 3.498147 1.081907 2.231622 2.932367 38 H 6.198461 4.840967 2.722061 2.743031 2.165879 39 H 8.154144 6.877611 5.065593 4.656051 3.408263 40 H 6.955051 6.189610 5.905334 4.627026 3.408372 41 H 4.474727 3.767850 4.051186 2.664756 2.148400 42 H 2.696043 3.877725 6.077385 5.886261 7.077733 43 H 2.827425 3.535543 5.251624 5.441957 6.763465 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718668 32 H 12.422440 13.664702 13.867069 12.855285 11.531049 33 H 9.583793 10.940104 11.499404 10.805022 9.430670 34 H 9.052913 10.331226 10.679700 9.821431 8.469788 35 H 11.375300 12.406160 12.285665 11.106932 9.949746 36 H 6.241177 7.312085 7.304075 6.218290 4.922225 37 H 2.891284 4.220264 5.258074 5.289251 4.299046 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242175 9.398490 9.543311 8.561893 7.279296 43 H 7.726594 8.990416 9.393403 8.624195 7.300016 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887656 3.509672 0.000000 35 H 13.497580 5.450192 6.993459 4.274080 0.000000 36 H 8.620242 6.651821 5.424935 4.526844 5.885048 37 H 6.589765 10.691277 7.325625 7.062672 10.222432 38 H 4.581574 12.432353 9.305487 8.990859 11.676735 39 H 2.669555 14.558565 11.661389 11.166405 13.400515 40 H 2.672983 13.189421 11.437188 10.318841 11.200011 41 H 4.599640 10.771135 8.995018 7.882073 9.040418 42 H 10.867491 4.587744 3.835098 4.497671 6.126800 43 H 10.771709 5.159826 2.782088 4.403914 7.179768 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589205 2.239269 0.000000 39 H 8.311662 4.673370 2.460143 0.000000 40 H 6.548546 6.312248 4.962924 4.304217 0.000000 41 H 4.120002 4.776190 4.300850 4.962620 2.486593 42 H 2.698283 7.054331 8.378170 10.311942 8.930701 43 H 3.401139 6.080752 7.637156 9.788808 9.188617 41 42 43 41 H 0.000000 42 H 6.579996 0.000000 43 H 6.825802 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406301 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747453388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298119088 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000059 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1919 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2314 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000000023 -0.000000104 2 9 -0.000000578 -0.000000442 0.000000271 3 9 -0.000000760 0.000000244 -0.000000031 4 8 0.000000141 0.000000148 -0.000000065 5 1 0.000000249 -0.000000070 0.000000025 6 7 -0.000000298 0.000000628 -0.000000252 7 7 -0.000000621 0.000000624 -0.000000302 8 7 -0.000000258 0.000000627 -0.000000234 9 7 0.000000180 -0.000000094 0.000000027 10 7 0.000000642 -0.000000610 0.000000256 11 6 -0.000000606 0.000000684 -0.000000302 12 6 -0.000000119 0.000000582 -0.000000346 13 6 -0.000000183 0.000000562 -0.000000285 14 6 -0.000000149 0.000000088 -0.000000049 15 6 -0.000000459 0.000000142 -0.000000055 16 6 -0.000000365 -0.000000180 0.000000117 17 6 -0.000000629 -0.000000294 0.000000171 18 6 -0.000000954 -0.000000285 0.000000192 19 6 -0.000000999 -0.000000186 0.000000115 20 6 -0.000000826 -0.000000053 -0.000000043 21 6 -0.000000061 0.000000148 -0.000000016 22 6 0.000000194 0.000000021 -0.000000054 23 6 0.000000727 -0.000000178 0.000000095 24 6 0.000000519 -0.000000059 -0.000000019 25 6 0.000000521 -0.000000255 0.000000125 26 6 0.000000846 -0.000000266 0.000000150 27 6 0.000000909 -0.000000417 0.000000119 28 6 0.000000581 -0.000000410 0.000000194 29 6 0.000000266 -0.000000401 0.000000130 30 6 0.000000216 -0.000000257 0.000000154 31 6 0.000000622 -0.000000505 0.000000264 32 1 -0.000000825 0.000000696 -0.000000297 33 1 0.000000183 0.000000581 -0.000000311 34 1 -0.000000115 -0.000000148 0.000000084 35 1 -0.000001127 -0.000000442 0.000000270 36 1 -0.000000328 0.000000072 -0.000000022 37 1 0.000001007 -0.000000180 0.000000054 38 1 0.000001090 -0.000000210 0.000000059 39 1 0.000001131 -0.000000374 0.000000144 40 1 0.000000039 -0.000000455 0.000000224 41 1 -0.000000011 -0.000000299 0.000000146 42 1 -0.000000430 0.000000586 -0.000000266 43 1 0.000000006 0.000000660 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001131 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 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 51 DE= 1.23D-11 DEPred=-5.25D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00046 0.00235 0.00547 0.00611 0.00955 Eigenvalues --- 0.01203 0.01350 0.01514 0.01603 0.01796 Eigenvalues --- 0.01828 0.01877 0.01989 0.02027 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02136 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02201 0.02228 Eigenvalues --- 0.02295 0.02346 0.02427 0.02451 0.02483 Eigenvalues --- 0.02553 0.03813 0.04646 0.05339 0.05521 Eigenvalues --- 0.05756 0.06136 0.06450 0.07304 0.07532 Eigenvalues --- 0.08204 0.08284 0.09337 0.12613 0.14092 Eigenvalues --- 0.15280 0.15758 0.15843 0.15918 0.15989 Eigenvalues --- 0.16000 0.16011 0.16016 0.16037 0.16173 Eigenvalues --- 0.16224 0.16452 0.19477 0.21954 0.22047 Eigenvalues --- 0.22946 0.23253 0.23310 0.23595 0.23719 Eigenvalues --- 0.23994 0.24491 0.24812 0.24946 0.24974 Eigenvalues --- 0.25019 0.25064 0.25859 0.26064 0.26515 Eigenvalues --- 0.27542 0.30767 0.32625 0.34102 0.34414 Eigenvalues --- 0.34772 0.34920 0.35028 0.35270 0.35293 Eigenvalues --- 0.35316 0.35409 0.35511 0.35522 0.35835 Eigenvalues --- 0.36031 0.36212 0.36701 0.37515 0.40084 Eigenvalues --- 0.40783 0.41277 0.41718 0.42165 0.42349 Eigenvalues --- 0.42792 0.43892 0.44764 0.45412 0.45489 Eigenvalues --- 0.45646 0.46255 0.46590 0.47017 0.48590 Eigenvalues --- 0.49078 0.50395 0.51592 0.52295 0.53083 Eigenvalues --- 0.54088 0.54404 0.54831 0.56210 0.58125 Eigenvalues --- 0.60301 0.67695 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.86160412D-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: 0.34256 0.65744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 -0.00000 0.00000 -0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 -0.00000 0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 -0.00000 0.00000 -0.00000 2.77747 R36 2.64912 0.00000 -0.00000 0.00000 -0.00000 2.64912 R37 2.65025 0.00000 -0.00000 0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 -0.00000 0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 A1 1.55084 0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 -0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 -0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 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-0.01197 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.167167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189113 5.321931 7.766812 2 9 0 -0.087922 7.408661 1.301268 3 9 0 3.020224 10.138242 4.855006 4 8 0 2.704727 5.902208 5.079787 5 1 0 1.752279 5.741564 5.042743 6 7 0 4.798112 6.207610 1.522619 7 7 0 4.794992 8.213650 2.572101 8 7 0 4.682138 7.206789 3.466501 9 7 0 1.889308 7.703745 8.785134 10 7 0 -0.107492 9.176161 15.968992 11 6 0 4.864967 7.562115 1.426301 12 6 0 4.673267 6.022839 2.822133 13 6 0 4.423028 7.484381 4.853061 14 6 0 2.922403 7.294600 5.179660 15 6 0 2.067509 8.088966 4.134092 16 6 0 1.310872 7.388531 3.191001 17 6 0 0.635114 8.094754 2.203938 18 6 0 0.636082 9.495126 2.176885 19 6 0 1.424525 10.148751 3.094395 20 6 0 2.149279 9.478706 4.037126 21 6 0 2.568814 7.821738 6.509326 22 6 0 2.207618 7.097619 7.634333 23 6 0 1.755043 5.482069 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307334 11.108846 26 6 0 1.214579 6.443268 12.210974 27 6 0 0.858164 6.919929 13.463302 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625462 9.153714 12.535276 30 6 0 0.982351 8.666771 11.287609 31 6 0 0.192111 8.774836 14.919734 32 1 0 4.975699 8.083841 0.485819 33 1 0 4.574549 5.080367 3.339561 34 1 0 1.290678 6.305731 3.159412 35 1 0 -0.024997 10.009509 1.480485 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580243 4.606230 10.008447 38 1 0 1.457952 5.391147 12.102090 39 1 0 0.812966 6.249776 14.315472 40 1 0 0.394849 10.205385 12.670898 41 1 0 1.036528 9.332350 10.432772 42 1 0 4.726213 8.511156 5.046800 43 1 0 4.998224 6.801688 5.483757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165374 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490455 4.579706 0.966610 0.000000 6 N 6.825046 5.036353 5.451198 4.138717 4.678202 7 N 6.491353 5.109391 3.473544 4.000057 4.633938 8 N 5.316064 5.242371 3.644629 2.866143 3.635312 9 N 2.607662 7.746274 4.759376 4.200005 4.227814 10 N 9.349078 14.773848 11.585720 11.713332 11.603367 11 C 7.237451 4.956843 4.668567 4.557399 5.107043 12 C 5.577826 5.186757 4.878695 2.997783 3.679999 13 C 4.261046 5.741919 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536792 16 C 5.097076 2.351196 3.640290 2.778398 2.517198 17 C 6.406952 1.344737 4.110079 4.166660 3.852840 18 C 7.146660 2.375758 3.642810 5.061145 4.852656 19 C 6.761232 3.607062 2.376155 4.859405 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743439 4.198855 2.863884 2.960162 23 C 1.695355 8.524220 6.627046 4.441146 4.362796 24 C 2.562659 8.664912 6.085674 4.896482 4.851519 25 C 3.992852 9.902628 7.082598 6.353124 6.282919 26 C 4.685903 11.029514 8.427541 7.305280 7.222537 27 C 6.064242 12.208563 9.441123 8.644587 8.549491 28 C 6.765661 12.376113 9.300590 9.129698 9.033157 29 C 6.313939 11.391096 8.104982 8.395234 8.309665 30 C 5.004023 10.122022 6.906268 7.010453 6.938874 31 C 8.189925 13.689685 10.543048 10.554136 10.449393 32 H 8.270796 5.173111 5.209053 5.569684 6.053285 33 H 5.034799 5.595912 5.504053 2.683290 3.362026 34 H 4.796164 2.563140 4.533708 2.418720 2.019480 35 H 8.148225 2.607775 4.547233 6.105430 5.836416 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297923 7.696406 5.218785 5.096744 38 H 4.397047 11.095848 8.803172 7.150411 7.074164 39 H 6.755710 13.096721 10.463870 9.433845 9.334028 40 H 7.149655 11.718499 8.245318 9.026507 8.941871 41 H 4.951693 9.399433 5.974613 6.572916 6.516015 42 H 4.899642 6.198419 2.365289 3.300621 4.063857 43 H 3.910642 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027829 0.000000 10 N 15.542682 14.298163 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453814 12 C 1.318508 2.208390 1.347971 6.792146 14.340119 13 C 3.586457 2.423420 1.437618 4.682847 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670368 12.082114 16 C 4.042142 3.633586 3.387383 5.632785 12.980156 17 C 4.621261 4.177830 4.331391 6.711038 13.827423 18 C 5.343998 4.369772 4.823916 6.960501 13.815820 19 C 5.420716 3.921410 4.405184 6.211166 13.001856 20 C 4.902972 3.278179 3.450014 5.075594 12.147180 21 C 5.695826 4.539956 3.755408 2.378014 9.923828 22 C 6.697450 5.793636 4.848298 1.339049 8.896438 23 C 8.473806 7.955701 6.835424 2.308517 7.765033 24 C 8.851340 7.979094 7.007622 1.343191 6.857522 25 C 10.271464 9.277569 8.367206 2.435495 5.387997 26 C 11.275557 10.433670 9.437835 3.712202 4.831075 27 C 12.594067 11.652921 10.707059 4.854162 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139570 10.841289 10.123726 4.214652 3.511144 30 C 10.768591 9.523740 8.774378 2.830614 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332809 33 H 2.149870 3.233428 2.132923 6.614143 14.078337 34 H 3.871797 4.033026 3.522529 5.827654 13.201500 35 H 6.141546 5.258234 5.827231 7.895505 14.512688 36 H 6.190498 4.679800 4.163275 2.552633 9.714520 37 H 9.215660 8.868333 7.692966 3.344640 7.698105 38 H 11.124230 10.484419 9.394963 4.066494 5.632929 39 H 13.399263 12.554683 11.557964 5.818692 3.484983 40 H 12.635468 11.194371 10.587415 4.857033 3.491286 41 H 10.163875 8.784514 8.144779 2.468664 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962492 43 H 4.010435 3.242326 2.081667 4.623652 11.901539 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647859 3.529468 2.561370 1.397330 17 C 4.333599 4.580575 4.662477 3.837559 2.403598 18 C 4.709923 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512880 3.576745 2.564204 3.640616 23 C 8.805864 7.214433 5.637569 4.737175 5.882203 24 C 8.974112 7.621576 5.685968 4.788320 5.792148 25 C 10.329070 9.047308 7.004522 6.153258 7.062787 26 C 11.440556 10.014470 8.094254 7.285658 8.286846 27 C 12.702609 11.339941 9.336119 8.545186 9.479626 28 C 12.960242 11.781892 9.621982 8.829089 9.616355 29 C 11.996496 10.978718 8.730671 7.927001 8.590290 30 C 10.655532 9.606119 7.391868 6.553907 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968938 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166259 3.411113 3.750904 2.778811 2.175637 35 H 5.468493 6.306127 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681607 37 H 9.652974 7.950893 6.553106 5.687347 6.846527 38 H 11.414610 9.841488 8.106894 7.327195 8.434380 39 H 13.574670 12.126428 10.202647 9.434217 10.421947 40 H 12.385870 11.523746 9.205904 8.424954 8.952880 41 H 9.945210 9.060937 6.783550 5.941729 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542244 5.740753 6.164537 5.525729 4.314265 23 C 6.508180 7.735129 8.336577 7.849857 6.698172 24 C 6.612403 7.739064 8.113009 7.461601 6.338291 25 C 7.918334 8.962674 9.218309 8.504518 7.448816 26 C 9.069879 10.158935 10.503877 9.843103 8.769227 27 C 10.292944 11.322688 11.578609 10.874754 9.852264 28 C 10.503491 11.427475 11.517362 10.734656 9.796934 29 C 9.534209 10.385473 10.364022 9.526743 8.639803 30 C 8.203468 9.108285 9.154855 8.337897 7.388536 31 C 11.863248 12.741673 12.770910 11.968505 11.079580 32 H 4.607865 4.668268 4.866590 4.866144 4.748271 33 H 4.000160 5.088744 6.029381 5.972544 5.070889 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909150 4.903748 3.932203 2.700011 37 H 7.368265 8.600781 9.280416 8.862726 7.727969 38 H 9.133383 10.293686 10.771621 10.186976 9.068060 39 H 11.193682 12.252544 12.566180 11.894897 10.856155 40 H 9.931878 10.680344 10.520788 9.631866 8.840141 41 H 7.503129 8.331056 8.267196 7.393837 6.493376 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609452 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728629 3.021568 2.507216 1.401855 27 C 7.217850 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470151 5.545267 4.959900 3.756503 2.422478 30 C 5.105187 4.160522 3.782949 2.477245 1.402454 31 C 8.791591 7.742893 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943948 11.275266 33 H 4.646020 5.302522 6.694282 7.278473 8.728953 34 H 3.892793 4.636032 6.309653 6.641145 8.012297 35 H 6.066584 7.164741 9.292489 9.037008 10.084762 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198451 4.840960 2.722065 2.743029 2.165878 39 H 8.154138 6.877608 5.065594 4.656050 3.408263 40 H 6.955060 6.189614 5.905330 4.627026 3.408371 41 H 4.474738 3.767856 4.051181 2.664756 2.148400 42 H 2.696043 3.877723 6.077380 5.886256 7.077730 43 H 2.827424 3.535539 5.251615 5.441950 6.763460 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422430 13.664694 13.867070 12.855295 11.531058 33 H 9.583781 10.940093 11.499401 10.805028 9.430676 34 H 9.052927 10.331238 10.679702 9.821423 8.469780 35 H 11.375324 12.406183 12.285676 11.106929 9.949742 36 H 6.241171 7.312081 7.304077 6.218299 4.922235 37 H 2.891287 4.220264 5.258068 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242155 9.398474 9.543312 8.561911 7.279314 43 H 7.726570 8.990396 9.393402 8.624210 7.300033 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921117 4.162407 0.000000 34 H 12.066835 4.887653 3.509670 0.000000 35 H 13.497590 5.450185 6.993456 4.274081 0.000000 36 H 8.620245 6.651822 5.424935 4.526843 5.885048 37 H 6.589759 10.691275 7.325620 7.062680 10.222444 38 H 4.581575 12.432333 9.305464 8.990881 11.676767 39 H 2.669555 14.558552 11.661373 11.166424 13.400547 40 H 2.672982 13.189438 11.437200 10.318826 11.199998 41 H 4.599640 10.771153 8.995032 7.882055 9.040399 42 H 10.867494 4.587744 3.835098 4.497670 6.126798 43 H 10.771708 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589192 2.239283 0.000000 39 H 8.311655 4.673373 2.460144 0.000000 40 H 6.548560 6.312237 4.962924 4.304217 0.000000 41 H 4.120020 4.776180 4.300849 4.962620 2.486593 42 H 2.698286 7.054326 8.378132 10.311916 8.930733 43 H 3.401141 6.080744 7.637112 9.788778 9.188646 41 42 43 41 H 0.000000 42 H 6.580033 0.000000 43 H 6.825837 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406305 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747245173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297910560 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000040 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1750 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3180 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000000013 -0.000000019 2 9 -0.000000580 -0.000000456 0.000000251 3 9 -0.000000771 0.000000240 -0.000000041 4 8 0.000000189 0.000000152 -0.000000074 5 1 0.000000194 -0.000000086 0.000000028 6 7 -0.000000282 0.000000651 -0.000000316 7 7 -0.000000627 0.000000623 -0.000000295 8 7 -0.000000295 0.000000619 -0.000000282 9 7 0.000000185 -0.000000069 0.000000005 10 7 0.000000651 -0.000000601 0.000000262 11 6 -0.000000602 0.000000671 -0.000000290 12 6 -0.000000098 0.000000604 -0.000000294 13 6 -0.000000225 0.000000535 -0.000000247 14 6 -0.000000098 0.000000216 -0.000000116 15 6 -0.000000426 -0.000000052 0.000000022 16 6 -0.000000363 -0.000000157 0.000000099 17 6 -0.000000619 -0.000000252 0.000000179 18 6 -0.000000947 -0.000000287 0.000000210 19 6 -0.000001049 -0.000000164 0.000000049 20 6 -0.000000775 0.000000020 -0.000000002 21 6 -0.000000095 0.000000089 -0.000000065 22 6 0.000000180 0.000000009 0.000000043 23 6 0.000000752 -0.000000143 0.000000032 24 6 0.000000498 -0.000000147 0.000000036 25 6 0.000000524 -0.000000250 0.000000115 26 6 0.000000843 -0.000000271 0.000000083 27 6 0.000000869 -0.000000369 0.000000136 28 6 0.000000587 -0.000000426 0.000000196 29 6 0.000000278 -0.000000388 0.000000197 30 6 0.000000255 -0.000000314 0.000000127 31 6 0.000000617 -0.000000523 0.000000233 32 1 -0.000000825 0.000000694 -0.000000306 33 1 0.000000172 0.000000576 -0.000000289 34 1 -0.000000127 -0.000000156 0.000000084 35 1 -0.000001137 -0.000000457 0.000000285 36 1 -0.000000328 0.000000106 -0.000000031 37 1 0.000001020 -0.000000154 0.000000029 38 1 0.000001064 -0.000000206 0.000000058 39 1 0.000001117 -0.000000379 0.000000138 40 1 0.000000053 -0.000000448 0.000000225 41 1 0.000000003 -0.000000283 0.000000140 42 1 -0.000000415 0.000000594 -0.000000275 43 1 0.000000027 0.000000649 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001137 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 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 52 DE= 1.64D-11 DEPred=-1.17D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00056 0.00220 0.00546 0.00602 0.00949 Eigenvalues --- 0.01197 0.01349 0.01513 0.01603 0.01796 Eigenvalues --- 0.01828 0.01878 0.01982 0.02025 0.02059 Eigenvalues --- 0.02064 0.02124 0.02129 0.02139 0.02167 Eigenvalues --- 0.02169 0.02189 0.02195 0.02201 0.02225 Eigenvalues --- 0.02294 0.02346 0.02426 0.02451 0.02483 Eigenvalues --- 0.02557 0.03807 0.04651 0.05339 0.05520 Eigenvalues --- 0.05751 0.06118 0.06451 0.07298 0.07519 Eigenvalues --- 0.08203 0.08285 0.09341 0.12612 0.14090 Eigenvalues --- 0.15184 0.15743 0.15836 0.15922 0.15988 Eigenvalues --- 0.15998 0.16012 0.16015 0.16035 0.16165 Eigenvalues --- 0.16227 0.16402 0.19467 0.21920 0.22046 Eigenvalues --- 0.22954 0.23259 0.23317 0.23607 0.23731 Eigenvalues --- 0.23990 0.24485 0.24809 0.24932 0.24972 Eigenvalues --- 0.25021 0.25062 0.25861 0.26052 0.26518 Eigenvalues --- 0.27505 0.30772 0.32634 0.34083 0.34406 Eigenvalues --- 0.34766 0.34918 0.35017 0.35269 0.35291 Eigenvalues --- 0.35315 0.35408 0.35513 0.35518 0.35833 Eigenvalues --- 0.36031 0.36203 0.36692 0.37469 0.40170 Eigenvalues --- 0.40721 0.41242 0.41712 0.42153 0.42349 Eigenvalues --- 0.42732 0.43882 0.44748 0.45408 0.45491 Eigenvalues --- 0.45610 0.46246 0.46593 0.47026 0.48562 Eigenvalues --- 0.49065 0.50345 0.51592 0.52300 0.53066 Eigenvalues --- 0.54076 0.54391 0.54800 0.56212 0.58107 Eigenvalues --- 0.60323 0.67742 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.78444468D-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: 0.58010 0.41990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 -0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 -0.00000 0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 0.00000 2.71670 R13 2.53043 -0.00000 -0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 0.00000 0.00000 -0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 0.00000 2.04742 R27 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 0.00000 0.00000 -0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 -0.00000 0.00000 -0.00000 2.04451 R35 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 -0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 0.00000 -0.00000 1.78656 A4 1.78357 0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 0.00000 2.10539 A7 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 -0.00000 -0.00000 0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 0.00000 2.21845 A14 2.13910 0.00000 -0.00000 0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 -0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 -0.00000 0.00000 1.88803 A20 1.91777 0.00000 -0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 0.00000 -0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 -0.00000 0.00000 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0.00000 -3.11711 D41 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 -0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12703 -0.00000 -0.00000 -0.00000 -0.00000 0.12703 D46 -3.00765 -0.00000 -0.00000 -0.00000 -0.00000 -3.00765 D47 -1.92897 -0.00000 -0.00000 -0.00000 -0.00000 -1.92898 D48 1.21953 -0.00000 -0.00000 -0.00000 -0.00000 1.21952 D49 2.26857 -0.00000 -0.00000 -0.00000 -0.00000 2.26856 D50 -0.86612 -0.00000 -0.00000 -0.00000 -0.00000 -0.86612 D51 -3.05762 -0.00000 -0.00000 0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 -0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 -0.00000 -0.00000 0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 -0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 -0.00000 0.00000 3.10925 D57 -3.00029 -0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 0.00000 0.00000 -0.00000 0.00000 0.08104 D59 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D60 -0.06170 -0.00000 -0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 -0.00000 -0.00000 0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 -0.00000 0.00000 -0.00000 -3.12689 D63 -3.10667 -0.00000 0.00000 -0.00000 0.00000 -3.10667 D64 0.09890 -0.00000 0.00000 -0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 -0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 -0.00000 0.00000 -0.00000 3.03329 D69 3.03326 0.00000 -0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 -0.00000 -0.00000 0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 -0.00000 0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 -0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 -0.00000 0.00000 0.00000 0.01024 D75 0.00952 0.00000 -0.00000 0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 -0.00000 0.00000 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-0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.918776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189117 5.321930 7.766812 2 9 0 -0.087925 7.408649 1.301273 3 9 0 3.020218 10.138243 4.855004 4 8 0 2.704735 5.902208 5.079788 5 1 0 1.752288 5.741560 5.042743 6 7 0 4.798116 6.207616 1.522617 7 7 0 4.794989 8.213656 2.572099 8 7 0 4.682140 7.206795 3.466499 9 7 0 1.889310 7.703744 8.785134 10 7 0 -0.107491 9.176165 15.968991 11 6 0 4.864965 7.562122 1.426299 12 6 0 4.673272 6.022845 2.822131 13 6 0 4.423030 7.484387 4.853059 14 6 0 2.922407 7.294601 5.179660 15 6 0 2.067508 8.088963 4.134094 16 6 0 1.310872 7.388525 3.191004 17 6 0 0.635110 8.094746 2.203942 18 6 0 0.636073 9.495118 2.176888 19 6 0 1.424515 10.148746 3.094397 20 6 0 2.149273 9.478703 4.037127 21 6 0 2.568817 7.821738 6.509327 22 6 0 2.207621 7.097618 7.634334 23 6 0 1.755044 5.482068 9.397813 24 6 0 1.646193 6.824174 9.770737 25 6 0 1.277057 7.307333 11.108846 26 6 0 1.214555 6.443264 12.210969 27 6 0 0.858141 6.919926 13.463297 28 6 0 0.560222 8.279591 13.629671 29 6 0 0.625484 9.153719 12.535279 30 6 0 0.982372 8.666775 11.287612 31 6 0 0.192112 8.774839 14.919732 32 1 0 4.975694 8.083848 0.485816 33 1 0 4.574559 5.080372 3.339561 34 1 0 1.290682 6.305725 3.159414 35 1 0 -0.025009 10.009498 1.480491 36 1 0 2.581955 8.898449 6.638309 37 1 0 1.580245 4.606228 10.008447 38 1 0 1.457909 5.391138 12.102083 39 1 0 0.812925 6.249770 14.315463 40 1 0 0.394889 10.205393 12.670903 41 1 0 1.036566 9.332357 10.432779 42 1 0 4.726212 8.511162 5.046798 43 1 0 4.998230 6.801695 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165369 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790602 4.490453 4.579706 0.966610 0.000000 6 N 6.825048 5.036354 5.451197 4.138717 4.678201 7 N 6.491355 5.109391 3.473543 4.000057 4.633936 8 N 5.316067 5.242372 3.644629 2.866143 3.635311 9 N 2.607662 7.746270 4.759375 4.200005 4.227815 10 N 9.349079 14.773843 11.585717 11.713332 11.603369 11 C 7.237453 4.956844 4.668566 4.557399 5.107041 12 C 5.577829 5.186759 4.878694 2.997783 3.679998 13 C 4.261049 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568140 3.624030 2.372111 2.466231 2.536791 16 C 5.097072 2.351196 3.640289 2.778398 2.517197 17 C 6.406947 1.344737 4.110079 4.166660 3.852838 18 C 7.146656 2.375758 3.642810 5.061145 4.852654 19 C 6.761229 3.607062 2.376155 4.859405 4.829779 20 C 5.584882 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672962 22 C 1.780719 6.743436 4.198855 2.863885 2.960162 23 C 1.695355 8.524214 6.627046 4.441146 4.362795 24 C 2.562659 8.664907 6.085674 4.896483 4.851519 25 C 3.992852 9.902622 7.082598 6.353124 6.282920 26 C 4.685903 11.029501 8.427544 7.305281 7.222534 27 C 6.064242 12.208551 9.441125 8.644588 8.549490 28 C 6.765662 12.376107 9.300588 9.129699 9.033158 29 C 6.313940 11.391098 8.104977 8.395235 8.309669 30 C 5.004024 10.122025 6.906263 7.010453 6.938878 31 C 8.189926 13.689680 10.543045 10.554137 10.449394 32 H 8.270798 5.173113 5.209052 5.569684 6.053283 33 H 5.034803 5.595914 5.504053 2.683290 3.362025 34 H 4.796160 2.563140 4.533708 2.418720 2.019478 35 H 8.148220 2.607775 4.547233 6.105430 5.836414 36 H 3.770852 6.150750 2.215703 3.379575 3.633197 37 H 2.430613 9.297915 7.696406 5.218785 5.096743 38 H 4.397047 11.095830 8.803178 7.150412 7.074159 39 H 6.755711 13.096705 10.463873 9.433846 9.334025 40 H 7.149656 11.718506 8.245310 9.026507 8.941877 41 H 4.951694 9.399443 5.974604 6.572916 6.516023 42 H 4.899646 6.198420 2.365289 3.300621 4.063857 43 H 3.910648 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298162 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792147 14.340120 13 C 3.586457 2.423420 1.437618 4.682848 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839050 4.670366 12.082111 16 C 4.042144 3.633587 3.387384 5.632783 12.980152 17 C 4.621263 4.177830 4.331392 6.711035 13.827419 18 C 5.344000 4.369773 4.823917 6.960498 13.815814 19 C 5.420717 3.921410 4.405185 6.211163 13.001850 20 C 4.902972 3.278179 3.450014 5.075592 12.147176 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473808 7.955703 6.835427 2.308516 7.765034 24 C 8.851342 7.979095 7.007624 1.343192 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275562 10.433676 9.437843 3.712203 4.831075 27 C 12.594071 11.652927 10.707065 4.854163 3.507357 28 C 12.993598 11.840924 11.019581 5.056443 2.592701 29 C 12.139568 10.841284 10.123722 4.214650 3.511144 30 C 10.768588 9.523735 8.774374 2.830612 4.833486 31 C 14.397521 13.189596 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332808 33 H 2.149870 3.233428 2.132923 6.614145 14.078338 34 H 3.871798 4.033027 3.522530 5.827652 13.201498 35 H 6.141548 5.258235 5.827232 7.895501 14.512680 36 H 6.190497 4.679799 4.163274 2.552632 9.714518 37 H 9.215662 8.868335 7.692969 3.344640 7.698107 38 H 11.124239 10.484431 9.394976 4.066497 5.632928 39 H 13.399270 12.554691 11.557973 5.818693 3.484983 40 H 12.635463 11.194362 10.587406 4.857031 3.491286 41 H 10.163869 8.784504 8.144770 2.468661 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962492 43 H 4.010435 3.242326 2.081667 4.623654 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561370 1.397330 17 C 4.333600 4.580577 4.662478 3.837559 2.403598 18 C 4.709924 5.363953 5.054303 4.368780 2.803022 19 C 4.616262 5.258480 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640615 23 C 8.805866 7.214436 5.637573 4.737175 5.882201 24 C 8.974113 7.621579 5.685971 4.788321 5.792146 25 C 10.329071 9.047310 7.004524 6.153258 7.062784 26 C 11.440561 10.014477 8.094262 7.285660 8.286843 27 C 12.702613 11.339947 9.336126 8.545187 9.479623 28 C 12.960242 11.781893 9.621983 8.829089 9.616353 29 C 11.996492 10.978716 8.730666 7.926999 8.590288 30 C 10.655528 9.606116 7.391863 6.553905 7.258389 31 C 14.331050 13.191142 10.995629 10.223240 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319394 3.996024 34 H 4.166260 3.411114 3.750904 2.778811 2.175637 35 H 5.468495 6.306129 6.126619 5.453603 3.886991 36 H 5.844909 5.215929 2.928523 2.194515 2.681607 37 H 9.652976 7.950896 6.553109 5.687348 6.846524 38 H 11.414620 9.841499 8.106909 7.327200 8.434377 39 H 13.574677 12.126436 10.202658 9.434219 10.421943 40 H 12.385863 11.523740 9.205894 8.424950 8.952879 41 H 9.945202 9.060930 6.783539 5.941725 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030479 4.287906 3.005549 22 C 4.542242 5.740750 6.164534 5.525727 4.314263 23 C 6.508176 7.735123 8.336572 7.849853 6.698170 24 C 6.612399 7.739059 8.113004 7.461597 6.338289 25 C 7.918330 8.962669 9.218304 8.504514 7.448813 26 C 9.069871 10.158924 10.503867 9.843097 8.769224 27 C 10.292938 11.322678 11.578599 10.874748 9.852261 28 C 10.503487 11.427470 11.517356 10.734651 9.796931 29 C 9.534209 10.385473 10.364021 9.526740 8.639800 30 C 8.203469 9.108286 9.154855 8.337895 7.388533 31 C 11.863244 12.741668 12.770904 11.968500 11.079576 32 H 4.607866 4.668269 4.866592 4.866145 4.748271 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368260 8.600775 9.280410 8.862721 7.727966 38 H 9.133373 10.293672 10.771608 10.186969 9.068058 39 H 11.193673 12.252531 12.566168 11.894889 10.856152 40 H 9.931881 10.680348 10.520790 9.631864 8.840138 41 H 7.503135 8.331063 8.267201 7.393838 6.493373 42 H 4.045841 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020211 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211752 4.264850 2.795299 29 C 6.470148 5.545266 4.959901 3.756504 2.422478 30 C 5.105184 4.160520 3.782951 2.477245 1.402454 31 C 8.791590 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943948 11.275267 33 H 4.646020 5.302523 6.694285 7.278476 8.728956 34 H 3.892793 4.636030 6.309649 6.641142 8.012294 35 H 6.066583 7.164738 9.292482 9.037002 10.084756 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198455 4.840963 2.722063 2.743030 2.165878 39 H 8.154141 6.877610 5.065593 4.656051 3.408263 40 H 6.955056 6.189612 5.905332 4.627026 3.408372 41 H 4.474733 3.767853 4.051183 2.664756 2.148400 42 H 2.696043 3.877725 6.077384 5.886259 7.077733 43 H 2.827425 3.535542 5.251621 5.441955 6.763464 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718668 32 H 12.422435 13.664698 13.867070 12.855291 11.531054 33 H 9.583788 10.940099 11.499403 10.805026 9.430674 34 H 9.052920 10.331231 10.679700 9.821425 8.469782 35 H 11.375312 12.406171 12.285669 11.106928 9.949742 36 H 6.241174 7.312082 7.304076 6.218295 4.922231 37 H 2.891286 4.220264 5.258071 5.289246 4.299041 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242165 9.398482 9.543312 8.561904 7.279307 43 H 7.726582 8.990407 9.393404 8.624205 7.300027 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887653 3.509671 0.000000 35 H 13.497583 5.450187 6.993458 4.274080 0.000000 36 H 8.620244 6.651821 5.424935 4.526843 5.885048 37 H 6.589762 10.691276 7.325624 7.062675 10.222436 38 H 4.581575 12.432342 9.305476 8.990870 11.676751 39 H 2.669555 14.558558 11.661382 11.166414 13.400531 40 H 2.672982 13.189430 11.437196 10.318831 11.200001 41 H 4.599640 10.771145 8.995027 7.882062 9.040405 42 H 10.867494 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589197 2.239277 0.000000 39 H 8.311658 4.673372 2.460144 0.000000 40 H 6.548554 6.312241 4.962924 4.304217 0.000000 41 H 4.120012 4.776184 4.300850 4.962620 2.486593 42 H 2.698284 7.054330 8.378150 10.311928 8.930720 43 H 3.401140 6.080751 7.637133 9.788793 9.188635 41 42 43 41 H 0.000000 42 H 6.580018 0.000000 43 H 6.825823 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406304 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747613909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298279413 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000017 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3167 985. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000000005 -0.000000023 2 9 -0.000000584 -0.000000459 0.000000244 3 9 -0.000000820 0.000000202 -0.000000078 4 8 0.000000174 0.000000128 -0.000000079 5 1 0.000000220 -0.000000065 0.000000028 6 7 -0.000000284 0.000000640 -0.000000298 7 7 -0.000000620 0.000000649 -0.000000285 8 7 -0.000000295 0.000000598 -0.000000277 9 7 0.000000175 -0.000000121 0.000000078 10 7 0.000000642 -0.000000598 0.000000278 11 6 -0.000000605 0.000000661 -0.000000301 12 6 -0.000000103 0.000000604 -0.000000305 13 6 -0.000000192 0.000000536 -0.000000252 14 6 -0.000000146 0.000000148 -0.000000070 15 6 -0.000000399 0.000000042 0.000000031 16 6 -0.000000382 -0.000000175 0.000000075 17 6 -0.000000655 -0.000000338 0.000000162 18 6 -0.000000972 -0.000000319 0.000000160 19 6 -0.000000965 -0.000000070 0.000000157 20 6 -0.000000721 0.000000028 0.000000028 21 6 -0.000000098 0.000000098 -0.000000022 22 6 0.000000195 0.000000007 -0.000000025 23 6 0.000000751 -0.000000085 0.000000032 24 6 0.000000488 -0.000000127 0.000000032 25 6 0.000000535 -0.000000242 0.000000082 26 6 0.000000850 -0.000000255 0.000000088 27 6 0.000000883 -0.000000354 0.000000137 28 6 0.000000591 -0.000000425 0.000000174 29 6 0.000000269 -0.000000413 0.000000178 30 6 0.000000237 -0.000000319 0.000000155 31 6 0.000000628 -0.000000532 0.000000209 32 1 -0.000000825 0.000000699 -0.000000309 33 1 0.000000171 0.000000584 -0.000000294 34 1 -0.000000125 -0.000000168 0.000000086 35 1 -0.000001163 -0.000000430 0.000000249 36 1 -0.000000326 0.000000099 -0.000000036 37 1 0.000001022 -0.000000150 0.000000025 38 1 0.000001076 -0.000000204 0.000000059 39 1 0.000001128 -0.000000373 0.000000135 40 1 0.000000045 -0.000000463 0.000000222 41 1 -0.000000008 -0.000000294 0.000000148 42 1 -0.000000416 0.000000606 -0.000000275 43 1 0.000000015 0.000000657 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000012 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 53 DE= -1.96D-11 DEPred=-3.92D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00057 0.00228 0.00546 0.00611 0.00949 Eigenvalues --- 0.01198 0.01349 0.01512 0.01603 0.01797 Eigenvalues --- 0.01828 0.01881 0.01981 0.02025 0.02058 Eigenvalues --- 0.02064 0.02124 0.02128 0.02134 0.02167 Eigenvalues --- 0.02170 0.02190 0.02196 0.02201 0.02225 Eigenvalues --- 0.02297 0.02346 0.02426 0.02451 0.02483 Eigenvalues --- 0.02554 0.03813 0.04647 0.05336 0.05521 Eigenvalues --- 0.05752 0.06130 0.06449 0.07300 0.07521 Eigenvalues --- 0.08203 0.08281 0.09333 0.12607 0.14086 Eigenvalues --- 0.15239 0.15747 0.15838 0.15913 0.15987 Eigenvalues --- 0.15999 0.16011 0.16016 0.16036 0.16169 Eigenvalues --- 0.16225 0.16434 0.19468 0.21904 0.22043 Eigenvalues --- 0.22944 0.23222 0.23314 0.23598 0.23724 Eigenvalues --- 0.23993 0.24483 0.24807 0.24939 0.24974 Eigenvalues --- 0.25014 0.25068 0.25859 0.26060 0.26500 Eigenvalues --- 0.27537 0.30785 0.32614 0.34078 0.34408 Eigenvalues --- 0.34772 0.34917 0.35018 0.35270 0.35292 Eigenvalues --- 0.35316 0.35410 0.35514 0.35519 0.35832 Eigenvalues --- 0.36033 0.36202 0.36669 0.37499 0.40093 Eigenvalues --- 0.40772 0.41269 0.41710 0.42141 0.42352 Eigenvalues --- 0.42757 0.43896 0.44745 0.45391 0.45489 Eigenvalues --- 0.45583 0.46260 0.46587 0.46995 0.48569 Eigenvalues --- 0.49061 0.50349 0.51593 0.52300 0.53081 Eigenvalues --- 0.54095 0.54393 0.54826 0.56211 0.58109 Eigenvalues --- 0.60277 0.67677 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.60060530D-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= 5.66235328D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 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2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 -0.00000 0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 -0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 -0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 -0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08174 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 -0.00000 -0.00000 3.11976 D5 -2.88501 0.00000 0.00000 -0.00000 -0.00000 -2.88501 D6 -0.82781 -0.00000 0.00000 -0.00000 -0.00000 -0.82781 D7 1.26603 0.00000 0.00000 -0.00000 -0.00000 1.26603 D8 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 -0.00000 0.00000 0.00000 0.00000 -0.01258 D11 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D12 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12361 D18 3.00562 -0.00000 0.00000 -0.00000 -0.00000 3.00562 D19 -0.13510 0.00000 0.00000 -0.00000 -0.00000 -0.13510 D20 1.73476 0.00000 0.00000 0.00000 0.00000 1.73477 D21 -0.37358 0.00000 0.00000 0.00000 0.00000 -0.37357 D22 -2.46262 -0.00000 0.00000 0.00000 0.00000 -2.46262 D23 -1.23929 0.00000 0.00000 0.00000 0.00000 -1.23929 D24 2.93555 0.00000 0.00000 0.00000 0.00000 2.93555 D25 0.84651 -0.00000 0.00000 0.00000 0.00000 0.84651 D26 0.01222 0.00000 0.00000 0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 -0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 D42 -1.10486 0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 -0.00000 0.00000 -0.00000 -0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 -0.00000 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0.00004 0.19131 D82 -2.95226 0.00000 0.00000 0.00004 0.00004 -2.95222 D83 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00000 0.00000 0.02007 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11959 D87 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.319466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189109 5.321931 7.766811 2 9 0 -0.087919 7.408673 1.301263 3 9 0 3.020232 10.138241 4.855007 4 8 0 2.704718 5.902209 5.079785 5 1 0 1.752270 5.741568 5.042743 6 7 0 4.798108 6.207603 1.522620 7 7 0 4.794995 8.213643 2.572103 8 7 0 4.682136 7.206782 3.466502 9 7 0 1.889307 7.703746 8.785134 10 7 0 -0.107494 9.176157 15.968994 11 6 0 4.864969 7.562109 1.426303 12 6 0 4.673260 6.022832 2.822134 13 6 0 4.423025 7.484375 4.853062 14 6 0 2.922400 7.294600 5.179659 15 6 0 2.067510 8.088970 4.134091 16 6 0 1.310872 7.388537 3.190999 17 6 0 0.635119 8.094763 2.203934 18 6 0 0.636092 9.495136 2.176882 19 6 0 1.424536 10.148757 3.094394 20 6 0 2.149286 9.478709 4.037125 21 6 0 2.568812 7.821739 6.509326 22 6 0 2.207615 7.097619 7.634333 23 6 0 1.755040 5.482070 9.397814 24 6 0 1.646193 6.824176 9.770738 25 6 0 1.277058 7.307334 11.108847 26 6 0 1.214606 6.443272 12.210979 27 6 0 0.858191 6.919933 13.463308 28 6 0 0.560222 8.279588 13.629673 29 6 0 0.625436 9.153709 12.535272 30 6 0 0.982325 8.666767 11.287605 31 6 0 0.192110 8.774833 14.919735 32 1 0 4.975704 8.083834 0.485821 33 1 0 4.574538 5.080360 3.339562 34 1 0 1.290673 6.305738 3.159409 35 1 0 -0.024983 10.009522 1.480481 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580239 4.606231 10.008448 38 1 0 1.458002 5.391156 12.102098 39 1 0 0.813014 6.249783 14.315481 40 1 0 0.394802 10.205375 12.670891 41 1 0 1.036482 9.332343 10.432765 42 1 0 4.726215 8.511148 5.046802 43 1 0 4.998218 6.801679 5.483758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165379 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790604 4.490457 4.579706 0.966610 0.000000 6 N 6.825044 5.036351 5.451198 4.138717 4.678204 7 N 6.491351 5.109390 3.473544 4.000057 4.633939 8 N 5.316061 5.242371 3.644630 2.866143 3.635313 9 N 2.607662 7.746277 4.759376 4.200004 4.227813 10 N 9.349077 14.773852 11.585723 11.713331 11.603364 11 C 7.237449 4.956841 4.668568 4.557399 5.107044 12 C 5.577823 5.186756 4.878695 2.997783 3.680000 13 C 4.261042 5.741918 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568144 3.624030 2.372111 2.466231 2.536793 16 C 5.097080 2.351196 3.640290 2.778398 2.517200 17 C 6.406956 1.344737 4.110079 4.166660 3.852842 18 C 7.146664 2.375758 3.642810 5.061145 4.852657 19 C 6.761235 3.607062 2.376155 4.859405 4.829781 20 C 5.584885 4.095739 1.364720 3.766563 3.890387 21 C 2.823912 5.861123 2.882141 2.397217 2.672960 22 C 1.780719 6.743442 4.198855 2.863884 2.960161 23 C 1.695355 8.524227 6.627046 4.441146 4.362796 24 C 2.562659 8.664917 6.085674 4.896482 4.851518 25 C 3.992852 9.902633 7.082599 6.353123 6.282918 26 C 4.685903 11.029527 8.427538 7.305279 7.222539 27 C 6.064241 12.208576 9.441121 8.644586 8.549493 28 C 6.765660 12.376117 9.300592 9.129697 9.033155 29 C 6.313938 11.391092 8.104988 8.395234 8.309660 30 C 5.004022 10.122018 6.906274 7.010452 6.938868 31 C 8.189924 13.689689 10.543050 10.554136 10.449390 32 H 8.270795 5.173110 5.209054 5.569684 6.053287 33 H 5.034796 5.595911 5.504053 2.683289 3.362027 34 H 4.796167 2.563141 4.533708 2.418720 2.019482 35 H 8.148230 2.607775 4.547233 6.105430 5.836417 36 H 3.770852 6.150749 2.215703 3.379574 3.633194 37 H 2.430614 9.297930 7.696406 5.218786 5.096745 38 H 4.397047 11.095868 8.803165 7.150409 7.074169 39 H 6.755710 13.096739 10.463866 9.433845 9.334032 40 H 7.149654 11.718489 8.245328 9.026507 8.941863 41 H 4.951692 9.399420 5.974623 6.572915 6.516006 42 H 4.899639 6.198419 2.365289 3.300621 4.063857 43 H 3.910637 6.612904 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027828 0.000000 10 N 15.542682 14.298164 13.532601 7.600201 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453815 12 C 1.318508 2.208390 1.347971 6.792145 14.340118 13 C 3.586457 2.423420 1.437618 4.682846 12.122362 14 C 4.251327 3.339252 2.457497 3.772814 11.363549 15 C 4.220839 3.145556 2.839049 4.670369 12.082116 16 C 4.042141 3.633586 3.387383 5.632787 12.980158 17 C 4.621260 4.177829 4.331390 6.711041 13.827427 18 C 5.343997 4.369771 4.823915 6.960505 13.815825 19 C 5.420715 3.921409 4.405184 6.211169 13.001861 20 C 4.902971 3.278179 3.450014 5.075595 12.147184 21 C 5.695826 4.539956 3.755408 2.378014 9.923829 22 C 6.697449 5.793636 4.848297 1.339049 8.896438 23 C 8.473804 7.955699 6.835421 2.308517 7.765031 24 C 8.851338 7.979092 7.007620 1.343191 6.857522 25 C 10.271463 9.277568 8.367204 2.435495 5.387997 26 C 11.275551 10.433663 9.437827 3.712200 4.831075 27 C 12.594062 11.652916 10.707052 4.854161 3.507357 28 C 12.993596 11.840925 11.019580 5.056444 2.592701 29 C 12.139574 10.841295 10.123731 4.214653 3.511144 30 C 10.768594 9.523746 8.774384 2.830616 4.833486 31 C 14.397520 13.189598 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332811 33 H 2.149869 3.233428 2.132923 6.614142 14.078335 34 H 3.871796 4.033026 3.522528 5.827656 13.201501 35 H 6.141544 5.258233 5.827230 7.895509 14.512694 36 H 6.190498 4.679801 4.163276 2.552633 9.714522 37 H 9.215658 8.868331 7.692963 3.344640 7.698101 38 H 11.124219 10.484405 9.394948 4.066491 5.632929 39 H 13.399256 12.554674 11.557954 5.818690 3.484983 40 H 12.635475 11.194382 10.587425 4.857036 3.491285 41 H 10.163882 8.784526 8.144791 2.468669 5.655343 42 H 4.210860 2.493466 2.049552 4.761834 11.962493 43 H 4.010435 3.242326 2.081667 4.623649 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574925 2.535923 1.566867 0.000000 16 C 3.971887 3.647858 3.529467 2.561370 1.397330 17 C 4.333597 4.580574 4.662477 3.837559 2.403598 18 C 4.709921 5.363951 5.054301 4.368780 2.803022 19 C 4.616260 5.258478 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512879 3.576743 2.564204 3.640618 23 C 8.805862 7.214431 5.637566 4.737175 5.882206 24 C 8.974111 7.621574 5.685965 4.788320 5.792150 25 C 10.329069 9.047307 7.004520 6.153258 7.062789 26 C 11.440550 10.014463 8.094244 7.285655 8.286849 27 C 12.702604 11.339935 9.336111 8.545184 9.479630 28 C 12.960242 11.781890 9.621981 8.829089 9.616357 29 C 11.996501 10.978722 8.730677 7.927003 8.590291 30 C 10.655537 9.606123 7.391875 6.553910 7.258390 31 C 14.331051 13.191140 10.995628 10.223241 10.968940 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166259 3.411112 3.750903 2.778811 2.175637 35 H 5.468491 6.306125 6.126618 5.453603 3.886991 36 H 5.844910 5.215930 2.928525 2.194515 2.681607 37 H 9.652972 7.950890 6.553103 5.687347 6.846529 38 H 11.414599 9.841476 8.106877 7.327190 8.434384 39 H 13.574662 12.126419 10.202636 9.434214 10.421951 40 H 12.385879 11.523753 9.205915 8.424958 8.952880 41 H 9.945220 9.060945 6.783564 5.941733 6.502483 42 H 3.745389 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792212 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575105 4.727590 5.030481 4.287907 3.005550 22 C 4.542247 5.740755 6.164539 5.525731 4.314266 23 C 6.508184 7.735134 8.336583 7.849861 6.698174 24 C 6.612406 7.739068 8.113013 7.461605 6.338293 25 C 7.918337 8.962678 9.218314 8.504522 7.448818 26 C 9.069886 10.158945 10.503888 9.843110 8.769229 27 C 10.292951 11.322697 11.578619 10.874761 9.852267 28 C 10.503493 11.427479 11.517367 10.734661 9.796938 29 C 9.534207 10.385471 10.364022 9.526745 8.639806 30 C 8.203465 9.108282 9.154854 8.337899 7.388538 31 C 11.863250 12.741677 12.770915 11.968510 11.079583 32 H 4.607865 4.668267 4.866589 4.866143 4.748271 33 H 4.000159 5.088743 6.029380 5.972543 5.070889 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972333 4.909150 4.903748 3.932203 2.700011 37 H 7.368270 8.600787 9.280422 8.862730 7.727972 38 H 9.133393 10.293700 10.771634 10.186983 9.068062 39 H 11.193692 12.252557 12.566193 11.894905 10.856159 40 H 9.931874 10.680337 10.520784 9.631866 8.840145 41 H 7.503122 8.331047 8.267189 7.393835 6.493378 42 H 4.045841 4.999234 5.092521 4.170700 2.931925 43 H 4.381515 5.609452 6.100679 5.448229 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533152 2.225801 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020207 4.728628 3.021568 2.507215 1.401855 27 C 7.217849 5.985772 4.404546 3.776928 2.422605 28 C 7.412382 6.328906 5.211749 4.264849 2.795299 29 C 6.470153 5.545268 4.959898 3.756503 2.422478 30 C 5.105190 4.160523 3.782947 2.477245 1.402454 31 C 8.791592 7.742893 6.616393 5.694874 4.225344 32 H 6.491875 7.728917 9.826774 9.943947 11.275266 33 H 4.646020 5.302520 6.694278 7.278470 8.728951 34 H 3.892793 4.636033 6.309657 6.641148 8.012300 35 H 6.066585 7.164745 9.292495 9.037014 10.084768 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498148 1.081907 2.231622 2.932363 38 H 6.198446 4.840956 2.722067 2.743028 2.165878 39 H 8.154136 6.877607 5.065594 4.656050 3.408263 40 H 6.955064 6.189616 5.905327 4.627026 3.408371 41 H 4.474743 3.767859 4.051179 2.664756 2.148400 42 H 2.696043 3.877722 6.077376 5.886254 7.077728 43 H 2.827424 3.535537 5.251610 5.441946 6.763457 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422424 13.664690 13.867071 12.855300 11.531063 33 H 9.583773 10.940087 11.499399 10.805030 9.430678 34 H 9.052934 10.331244 10.679704 9.821420 8.469776 35 H 11.375337 12.406196 12.285683 11.106929 9.949740 36 H 6.241168 7.312079 7.304079 6.218304 4.922240 37 H 2.891288 4.220264 5.258066 5.289238 4.299033 38 H 1.085378 2.133032 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877590 3.399315 2.149746 1.084747 42 H 8.242144 9.398465 9.543312 8.561919 7.279323 43 H 7.726556 8.990385 9.393400 8.624217 7.300040 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921115 4.162407 0.000000 34 H 12.066836 4.887653 3.509669 0.000000 35 H 13.497597 5.450183 6.993455 4.274081 0.000000 36 H 8.620247 6.651823 5.424936 4.526842 5.885048 37 H 6.589756 10.691274 7.325617 7.062684 10.222451 38 H 4.581575 12.432322 9.305452 8.990892 11.676784 39 H 2.669555 14.558545 11.661364 11.166433 13.400563 40 H 2.672982 13.189447 11.437205 10.318820 11.199993 41 H 4.599640 10.771162 8.995039 7.882046 9.040390 42 H 10.867495 4.587744 3.835098 4.497669 6.126797 43 H 10.771707 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589185 2.239290 0.000000 39 H 8.311652 4.673374 2.460145 0.000000 40 H 6.548567 6.312232 4.962925 4.304217 0.000000 41 H 4.120029 4.776175 4.300849 4.962620 2.486593 42 H 2.698287 7.054323 8.378112 10.311902 8.930749 43 H 3.401142 6.080739 7.637089 9.788761 9.188659 41 42 43 41 H 0.000000 42 H 6.580052 0.000000 43 H 6.825853 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406307 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746930973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297596226 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000038 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3180 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000604 -0.000000019 -0.000000000 2 9 -0.000000572 -0.000000453 0.000000255 3 9 -0.000000777 0.000000231 -0.000000057 4 8 0.000000170 0.000000131 -0.000000070 5 1 0.000000214 -0.000000086 0.000000026 6 7 -0.000000278 0.000000662 -0.000000309 7 7 -0.000000624 0.000000623 -0.000000303 8 7 -0.000000299 0.000000597 -0.000000283 9 7 0.000000188 -0.000000038 -0.000000015 10 7 0.000000651 -0.000000601 0.000000262 11 6 -0.000000602 0.000000680 -0.000000308 12 6 -0.000000101 0.000000602 -0.000000286 13 6 -0.000000224 0.000000524 -0.000000248 14 6 -0.000000084 0.000000267 -0.000000137 15 6 -0.000000435 -0.000000072 0.000000022 16 6 -0.000000346 -0.000000136 0.000000109 17 6 -0.000000628 -0.000000267 0.000000180 18 6 -0.000000935 -0.000000253 0.000000227 19 6 -0.000001045 -0.000000204 0.000000041 20 6 -0.000000796 0.000000041 0.000000003 21 6 -0.000000098 0.000000094 -0.000000085 22 6 0.000000172 0.000000002 0.000000037 23 6 0.000000756 -0.000000142 0.000000014 24 6 0.000000499 -0.000000182 0.000000075 25 6 0.000000520 -0.000000249 0.000000109 26 6 0.000000848 -0.000000280 0.000000079 27 6 0.000000869 -0.000000392 0.000000139 28 6 0.000000587 -0.000000429 0.000000197 29 6 0.000000282 -0.000000366 0.000000179 30 6 0.000000252 -0.000000307 0.000000125 31 6 0.000000607 -0.000000514 0.000000259 32 1 -0.000000825 0.000000695 -0.000000303 33 1 0.000000172 0.000000580 -0.000000284 34 1 -0.000000128 -0.000000156 0.000000083 35 1 -0.000001134 -0.000000463 0.000000290 36 1 -0.000000328 0.000000108 -0.000000029 37 1 0.000001019 -0.000000160 0.000000033 38 1 0.000001059 -0.000000207 0.000000060 39 1 0.000001117 -0.000000382 0.000000140 40 1 0.000000052 -0.000000443 0.000000224 41 1 0.000000005 -0.000000279 0.000000140 42 1 -0.000000414 0.000000587 -0.000000274 43 1 0.000000028 0.000000654 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000019 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 54 DE= -4.09D-11 DEPred=-2.32D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00059 0.00228 0.00546 0.00603 0.00947 Eigenvalues --- 0.01196 0.01349 0.01512 0.01603 0.01796 Eigenvalues --- 0.01827 0.01878 0.01983 0.02024 0.02058 Eigenvalues --- 0.02064 0.02124 0.02128 0.02137 0.02167 Eigenvalues --- 0.02169 0.02188 0.02195 0.02201 0.02224 Eigenvalues --- 0.02294 0.02345 0.02426 0.02450 0.02484 Eigenvalues --- 0.02558 0.03813 0.04651 0.05339 0.05521 Eigenvalues --- 0.05750 0.06115 0.06450 0.07295 0.07518 Eigenvalues --- 0.08204 0.08283 0.09340 0.12615 0.14087 Eigenvalues --- 0.15164 0.15738 0.15833 0.15920 0.15988 Eigenvalues --- 0.15999 0.16012 0.16016 0.16035 0.16165 Eigenvalues --- 0.16226 0.16416 0.19461 0.21898 0.22043 Eigenvalues --- 0.22957 0.23250 0.23319 0.23612 0.23734 Eigenvalues --- 0.23989 0.24488 0.24804 0.24927 0.24973 Eigenvalues --- 0.25020 0.25065 0.25860 0.26053 0.26513 Eigenvalues --- 0.27515 0.30793 0.32622 0.34060 0.34404 Eigenvalues --- 0.34766 0.34916 0.35016 0.35270 0.35291 Eigenvalues --- 0.35315 0.35409 0.35515 0.35520 0.35828 Eigenvalues --- 0.36032 0.36195 0.36683 0.37491 0.40188 Eigenvalues --- 0.40721 0.41266 0.41707 0.42135 0.42353 Eigenvalues --- 0.42716 0.43889 0.44733 0.45390 0.45491 Eigenvalues --- 0.45583 0.46250 0.46592 0.47017 0.48547 Eigenvalues --- 0.49066 0.50319 0.51596 0.52305 0.53075 Eigenvalues --- 0.54078 0.54412 0.54825 0.56215 0.58091 Eigenvalues --- 0.60305 0.67756 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.34867500D-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= 5.92021707D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 -0.00000 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2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10526 0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 -0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00001 0.00001 3.08175 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 0.00001 0.00001 3.11977 D5 -2.88501 -0.00000 0.00000 0.00001 0.00001 -2.88500 D6 -0.82781 0.00000 0.00000 0.00001 0.00001 -0.82780 D7 1.26603 -0.00000 0.00000 0.00001 0.00001 1.26604 D8 0.00426 0.00000 0.00000 -0.00000 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0.01222 D27 -3.07790 -0.00000 0.00000 -0.00001 -0.00001 -3.07791 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01406 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D30 1.20746 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88022 0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D33 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19988 0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 0.00000 0.00000 0.00000 0.00000 -0.86341 D36 -0.89676 -0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 0.00000 0.00000 1.23546 D39 -0.08946 -0.00000 0.00000 0.00000 0.00000 -0.08946 D40 -3.11711 -0.00000 0.00000 0.00000 0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12704 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0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00001 0.00001 3.13319 D77 -3.11037 0.00000 0.00000 -0.00001 -0.00001 -3.11038 D78 0.01330 -0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96906 -0.00000 0.00000 -0.00010 -0.00010 -2.96916 D80 0.17060 -0.00000 0.00000 -0.00010 -0.00010 0.17050 D81 0.19131 -0.00000 0.00000 -0.00011 -0.00011 0.19120 D82 -2.95222 -0.00000 0.00000 -0.00011 -0.00011 -2.95233 D83 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D84 0.02007 -0.00000 0.00000 -0.00001 -0.00001 0.02006 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 -3.11959 -0.00000 0.00000 -0.00001 -0.00001 -3.11960 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 0.00001 0.00001 3.12441 D94 -0.01197 0.00000 0.00000 0.00001 0.00001 -0.01196 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00300 D100 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D104 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.434309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189128 5.321929 7.766813 2 9 0 -0.087930 7.408615 1.301281 3 9 0 3.020195 10.138245 4.855000 4 8 0 2.704756 5.902207 5.079790 5 1 0 1.752311 5.741550 5.042744 6 7 0 4.798129 6.207633 1.522616 7 7 0 4.794981 8.213675 2.572096 8 7 0 4.682144 7.206813 3.466497 9 7 0 1.889310 7.703741 8.785133 10 7 0 -0.107482 9.176174 15.968989 11 6 0 4.864964 7.562139 1.426297 12 6 0 4.673289 6.022862 2.822131 13 6 0 4.423034 7.484404 4.853057 14 6 0 2.922413 7.294602 5.179661 15 6 0 2.067504 8.088955 4.134095 16 6 0 1.310873 7.388507 3.191008 17 6 0 0.635101 8.094720 2.203947 18 6 0 0.636047 9.495092 2.176893 19 6 0 1.424486 10.148729 3.094399 20 6 0 2.149254 9.478696 4.037126 21 6 0 2.568820 7.821738 6.509327 22 6 0 2.207626 7.097617 7.634334 23 6 0 1.755049 5.482065 9.397813 24 6 0 1.646193 6.824171 9.770737 25 6 0 1.277055 7.307331 11.108845 26 6 0 1.214484 6.443250 12.210955 27 6 0 0.858072 6.919916 13.463283 28 6 0 0.560224 8.279595 13.629670 29 6 0 0.625555 9.153734 12.535290 30 6 0 0.982440 8.666786 11.287623 31 6 0 0.192117 8.774846 14.919731 32 1 0 4.975685 8.083866 0.485813 33 1 0 4.574587 5.080390 3.339562 34 1 0 1.290694 6.305708 3.159419 35 1 0 -0.025044 10.009465 1.480498 36 1 0 2.581951 8.898449 6.638309 37 1 0 1.580258 4.606224 10.008445 38 1 0 1.457777 5.391112 12.102060 39 1 0 0.812801 6.249750 14.315439 40 1 0 0.395014 10.205418 12.670924 41 1 0 1.036686 9.332376 10.432800 42 1 0 4.726206 8.511183 5.046795 43 1 0 4.998242 6.801719 5.483753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165357 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790599 4.490449 4.579706 0.966610 0.000000 6 N 6.825053 5.036360 5.451196 4.138717 4.678198 7 N 6.491359 5.109394 3.473541 4.000057 4.633934 8 N 5.316073 5.242375 3.644628 2.866143 3.635309 9 N 2.607661 7.746265 4.759375 4.200005 4.227818 10 N 9.349081 14.773838 11.585710 11.713334 11.603375 11 C 7.237457 4.956849 4.668565 4.557399 5.107038 12 C 5.577835 5.186762 4.878694 2.997784 3.679996 13 C 4.261056 5.741921 3.001805 2.346750 3.194727 14 C 3.335041 4.910905 2.863786 1.412839 1.949323 15 C 4.568135 3.624030 2.372111 2.466231 2.536789 16 C 5.097064 2.351196 3.640289 2.778398 2.517193 17 C 6.406937 1.344737 4.110079 4.166660 3.852834 18 C 7.146646 2.375758 3.642810 5.061145 4.852651 19 C 6.761222 3.607062 2.376155 4.859405 4.829777 20 C 5.584878 4.095739 1.364720 3.766563 3.890384 21 C 2.823912 5.861120 2.882142 2.397218 2.672964 22 C 1.780719 6.743430 4.198855 2.863885 2.960164 23 C 1.695355 8.524200 6.627047 4.441146 4.362793 24 C 2.562659 8.664896 6.085674 4.896484 4.851520 25 C 3.992853 9.902613 7.082597 6.353125 6.282923 26 C 4.685904 11.029469 8.427553 7.305283 7.222527 27 C 6.064244 12.208523 9.441131 8.644589 8.549485 28 C 6.765664 12.376100 9.300584 9.129700 9.033163 29 C 6.313942 11.391113 8.104962 8.395236 8.309683 30 C 5.004026 10.122041 6.906249 7.010454 6.938893 31 C 8.189928 13.689674 10.543039 10.554138 10.449400 32 H 8.270801 5.173118 5.209051 5.569684 6.053280 33 H 5.034809 5.595917 5.504052 2.683290 3.362024 34 H 4.796152 2.563140 4.533708 2.418720 2.019474 35 H 8.148209 2.607775 4.547233 6.105430 5.836410 36 H 3.770852 6.150751 2.215703 3.379575 3.633200 37 H 2.430612 9.297900 7.696406 5.218784 5.096740 38 H 4.397048 11.095781 8.803198 7.150416 7.074144 39 H 6.755711 13.096663 10.463884 9.433848 9.334014 40 H 7.149659 11.718537 8.245286 9.026508 8.941896 41 H 4.951697 9.399481 5.974578 6.572916 6.516046 42 H 4.899653 6.198421 2.365289 3.300621 4.063857 43 H 3.910660 6.612906 3.929428 2.496474 3.443039 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965157 6.877848 6.027831 0.000000 10 N 15.542681 14.298157 13.532598 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453809 12 C 1.318508 2.208390 1.347971 6.792149 14.340119 13 C 3.586458 2.423420 1.437618 4.682850 12.122359 14 C 4.251328 3.339251 2.457497 3.772814 11.363546 15 C 4.220842 3.145556 2.839050 4.670364 12.082107 16 C 4.042147 3.633588 3.387385 5.632779 12.980149 17 C 4.621268 4.177833 4.331394 6.711029 13.827413 18 C 5.344005 4.369776 4.823920 6.960492 13.815804 19 C 5.420720 3.921412 4.405187 6.211158 13.001840 20 C 4.902973 3.278180 3.450015 5.075589 12.147169 21 C 5.695826 4.539956 3.755408 2.378014 9.923824 22 C 6.697453 5.793638 4.848302 1.339048 8.896437 23 C 8.473812 7.955707 6.835433 2.308516 7.765039 24 C 8.851345 7.979099 7.007628 1.343192 6.857523 25 C 10.271469 9.277572 8.367211 2.435494 5.387998 26 C 11.275576 10.433694 9.437862 3.712207 4.831075 27 C 12.594083 11.652940 10.707080 4.854165 3.507357 28 C 12.993598 11.840922 11.019581 5.056442 2.592701 29 C 12.139558 10.841267 10.123706 4.214645 3.511144 30 C 10.768578 9.523718 8.774358 2.830605 4.833486 31 C 14.397521 13.189592 12.401437 6.454534 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332803 33 H 2.149870 3.233428 2.132922 6.614147 14.078340 34 H 3.871801 4.033028 3.522531 5.827649 13.201498 35 H 6.141555 5.258240 5.827235 7.895493 14.512668 36 H 6.190496 4.679797 4.163272 2.552633 9.714513 37 H 9.215666 8.868339 7.692974 3.344640 7.698116 38 H 11.124266 10.484465 9.395013 4.066507 5.632927 39 H 13.399288 12.554714 11.557998 5.818697 3.484983 40 H 12.635445 11.194332 10.587379 4.857024 3.491286 41 H 10.163850 8.784471 8.144738 2.468649 5.655343 42 H 4.210860 2.493466 2.049552 4.761840 11.962486 43 H 4.010434 3.242326 2.081667 4.623658 11.901539 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200131 1.547436 0.000000 15 C 3.928802 3.574927 2.535924 1.566867 0.000000 16 C 3.971891 3.647863 3.529469 2.561371 1.397330 17 C 4.333604 4.580580 4.662479 3.837559 2.403598 18 C 4.709929 5.363957 5.054304 4.368780 2.803022 19 C 4.616265 5.258482 4.379818 3.839029 2.395227 20 C 4.226665 4.448567 3.132574 2.583297 1.395516 21 C 5.583625 4.610874 2.509011 1.473402 2.442222 22 C 6.768822 5.512884 3.576749 2.564205 3.640612 23 C 8.805870 7.214442 5.637579 4.737176 5.882195 24 C 8.974116 7.621583 5.685976 4.788322 5.792142 25 C 10.329073 9.047314 7.004528 6.153258 7.062781 26 C 11.440576 10.014493 8.094285 7.285666 8.286836 27 C 12.702625 11.339961 9.336144 8.545191 9.479616 28 C 12.960241 11.781894 9.621982 8.829088 9.616349 29 C 11.996479 10.978705 8.730648 7.926993 8.590288 30 C 10.655515 9.606106 7.391844 6.553899 7.258389 31 C 14.331047 13.191142 10.995627 10.223238 10.968931 32 H 1.081188 3.130105 4.442702 5.183731 4.665566 33 H 3.147060 1.079691 2.844806 3.319395 3.996025 34 H 4.166262 3.411117 3.750905 2.778812 2.175637 35 H 5.468502 6.306133 6.126621 5.453603 3.886991 36 H 5.844907 5.215928 2.928520 2.194514 2.681608 37 H 9.652979 7.950900 6.553115 5.687347 6.846518 38 H 11.414649 9.841530 8.106951 7.327213 8.434369 39 H 13.574696 12.126457 10.202687 9.434226 10.421934 40 H 12.385839 11.523720 9.205862 8.424940 8.952881 41 H 9.945177 9.060908 6.783501 5.941714 6.502489 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130248 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727588 5.030478 4.287904 3.005548 22 C 4.542238 5.740745 6.164528 5.525722 4.314261 23 C 6.508167 7.735111 8.336560 7.849844 6.698165 24 C 6.612393 7.739051 8.112994 7.461590 6.338285 25 C 7.918325 8.962660 9.218294 8.504506 7.448809 26 C 9.069854 10.158900 10.503843 9.843082 8.769219 27 C 10.292922 11.322655 11.578576 10.874733 9.852255 28 C 10.503483 11.427463 11.517346 10.734642 9.796925 29 C 9.534217 10.385483 10.364026 9.526738 8.639794 30 C 8.203477 9.108297 9.154861 8.337895 7.388529 31 C 11.863241 12.741662 12.770894 11.968490 11.079570 32 H 4.607869 4.668274 4.866597 4.866149 4.748272 33 H 4.000163 5.088749 6.029386 5.972547 5.070891 34 H 1.083448 2.131500 3.400896 3.845899 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972335 4.909152 4.903749 3.932204 2.700012 37 H 7.368250 8.600762 9.280397 8.862712 7.727961 38 H 9.133346 10.293636 10.771575 10.186952 9.068056 39 H 11.193650 12.252498 12.566136 11.894870 10.856146 40 H 9.931897 10.680369 10.520805 9.631867 8.840132 41 H 7.503156 8.331091 8.267224 7.393845 6.493370 42 H 4.045842 4.999236 5.092525 4.170703 2.931926 43 H 4.381516 5.609454 6.100682 5.448231 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547097 1.469775 0.000000 26 C 6.020217 4.728635 3.021566 2.507217 1.401855 27 C 7.217856 5.985776 4.404547 3.776930 2.422606 28 C 7.412379 6.328906 5.211755 4.264850 2.795300 29 C 6.470141 5.545262 4.959907 3.756504 2.422479 30 C 5.105176 4.160516 3.782956 2.477245 1.402454 31 C 8.791588 7.742892 6.616400 5.694876 4.225345 32 H 6.491875 7.728919 9.826780 9.943951 11.275268 33 H 4.646021 5.302526 6.694292 7.278481 8.728960 34 H 3.892793 4.636027 6.309640 6.641137 8.012290 35 H 6.066581 7.164731 9.292468 9.036990 10.084743 36 H 1.084488 2.091694 4.468815 3.871741 4.921392 37 H 4.853927 3.498147 1.081906 2.231623 2.932369 38 H 6.198469 4.840972 2.722058 2.743032 2.165879 39 H 8.154148 6.877614 5.065592 4.656052 3.408263 40 H 6.955044 6.189606 5.905338 4.627026 3.408372 41 H 4.474718 3.767846 4.051190 2.664755 2.148400 42 H 2.696043 3.877728 6.077391 5.886265 7.077736 43 H 2.827425 3.535547 5.251633 5.441964 6.763470 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792940 2.411092 1.386058 0.000000 31 C 3.717397 2.450612 1.430047 2.452953 3.718668 32 H 12.422448 13.664708 13.867068 12.855277 11.531041 33 H 9.583804 10.940113 11.499406 10.805018 9.430665 34 H 9.052901 10.331216 10.679698 9.821436 8.469794 35 H 11.375282 12.406141 12.285657 11.106934 9.949750 36 H 6.241182 7.312088 7.304073 6.218283 4.922218 37 H 2.891281 4.220264 5.258078 5.289258 4.299052 38 H 1.085378 2.133030 3.388587 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411272 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242192 9.398504 9.543311 8.561879 7.279282 43 H 7.726615 8.990433 9.393406 8.624184 7.300004 31 32 33 34 35 31 C 0.000000 32 H 15.221628 0.000000 33 H 12.921121 4.162407 0.000000 34 H 12.066832 4.887656 3.509674 0.000000 35 H 13.497571 5.450194 6.993462 4.274080 0.000000 36 H 8.620240 6.651820 5.424934 4.526845 5.885049 37 H 6.589770 10.691279 7.325629 7.062665 10.222421 38 H 4.581574 12.432369 9.305506 8.990841 11.676709 39 H 2.669555 14.558576 11.661403 11.166391 13.400491 40 H 2.672983 13.189407 11.437179 10.318852 11.200021 41 H 4.599640 10.771121 8.995008 7.882088 9.040433 42 H 10.867490 4.587744 3.835098 4.497671 6.126801 43 H 10.771710 5.159826 2.782088 4.403914 7.179769 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589215 2.239258 0.000000 39 H 8.311668 4.673367 2.460142 0.000000 40 H 6.548535 6.312256 4.962924 4.304217 0.000000 41 H 4.119988 4.776197 4.300850 4.962620 2.486593 42 H 2.698281 7.054337 8.378200 10.311963 8.930677 43 H 3.401137 6.080761 7.637192 9.788834 9.188596 41 42 43 41 H 0.000000 42 H 6.579967 0.000000 43 H 6.825776 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406299 0.0578807 0.0550392 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748023553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298689440 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000091 -0.000055 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2870 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000000028 -0.000000063 2 9 -0.000000568 -0.000000434 0.000000280 3 9 -0.000000709 0.000000284 0.000000023 4 8 0.000000148 0.000000138 -0.000000079 5 1 0.000000243 -0.000000068 0.000000028 6 7 -0.000000297 0.000000630 -0.000000233 7 7 -0.000000619 0.000000634 -0.000000302 8 7 -0.000000265 0.000000635 -0.000000216 9 7 0.000000181 -0.000000076 0.000000062 10 7 0.000000637 -0.000000604 0.000000276 11 6 -0.000000609 0.000000669 -0.000000306 12 6 -0.000000113 0.000000576 -0.000000376 13 6 -0.000000189 0.000000553 -0.000000293 14 6 -0.000000145 0.000000092 -0.000000067 15 6 -0.000000432 0.000000107 -0.000000022 16 6 -0.000000385 -0.000000183 0.000000087 17 6 -0.000000641 -0.000000302 0.000000167 18 6 -0.000000969 -0.000000300 0.000000174 19 6 -0.000001004 -0.000000144 0.000000106 20 6 -0.000000865 -0.000000089 -0.000000080 21 6 -0.000000057 0.000000148 -0.000000017 22 6 0.000000192 0.000000001 -0.000000063 23 6 0.000000731 -0.000000163 0.000000082 24 6 0.000000509 -0.000000107 -0.000000049 25 6 0.000000527 -0.000000270 0.000000135 26 6 0.000000839 -0.000000270 0.000000179 27 6 0.000000891 -0.000000326 0.000000128 28 6 0.000000564 -0.000000397 0.000000263 29 6 0.000000256 -0.000000454 0.000000210 30 6 0.000000210 -0.000000233 0.000000170 31 6 0.000000672 -0.000000568 0.000000092 32 1 -0.000000825 0.000000700 -0.000000294 33 1 0.000000181 0.000000578 -0.000000308 34 1 -0.000000111 -0.000000145 0.000000093 35 1 -0.000001123 -0.000000441 0.000000272 36 1 -0.000000330 0.000000092 -0.000000018 37 1 0.000001011 -0.000000149 0.000000039 38 1 0.000001093 -0.000000200 0.000000052 39 1 0.000001133 -0.000000366 0.000000117 40 1 0.000000048 -0.000000473 0.000000209 41 1 -0.000000009 -0.000000299 0.000000137 42 1 -0.000000429 0.000000593 -0.000000265 43 1 0.000000005 0.000000658 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001133 RMS 0.000000427 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 0.000000025 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 55 DE= 1.77D-11 DEPred=-1.43D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00055 0.00234 0.00549 0.00611 0.00948 Eigenvalues --- 0.01198 0.01349 0.01514 0.01603 0.01797 Eigenvalues --- 0.01828 0.01882 0.01983 0.02025 0.02058 Eigenvalues --- 0.02064 0.02124 0.02128 0.02133 0.02167 Eigenvalues --- 0.02169 0.02190 0.02196 0.02201 0.02230 Eigenvalues --- 0.02299 0.02346 0.02426 0.02451 0.02484 Eigenvalues --- 0.02556 0.03820 0.04646 0.05339 0.05522 Eigenvalues --- 0.05752 0.06130 0.06450 0.07300 0.07522 Eigenvalues --- 0.08204 0.08282 0.09333 0.12608 0.14083 Eigenvalues --- 0.15229 0.15744 0.15831 0.15913 0.15989 Eigenvalues --- 0.16000 0.16012 0.16016 0.16036 0.16170 Eigenvalues --- 0.16226 0.16446 0.19471 0.21909 0.22042 Eigenvalues --- 0.22942 0.23209 0.23316 0.23607 0.23728 Eigenvalues --- 0.23994 0.24489 0.24802 0.24938 0.24977 Eigenvalues --- 0.25014 0.25075 0.25859 0.26060 0.26496 Eigenvalues --- 0.27550 0.30805 0.32606 0.34068 0.34408 Eigenvalues --- 0.34773 0.34916 0.35013 0.35269 0.35292 Eigenvalues --- 0.35317 0.35410 0.35516 0.35519 0.35826 Eigenvalues --- 0.36033 0.36198 0.36659 0.37518 0.40101 Eigenvalues --- 0.40798 0.41256 0.41722 0.42118 0.42356 Eigenvalues --- 0.42758 0.43891 0.44745 0.45379 0.45490 Eigenvalues --- 0.45575 0.46254 0.46588 0.46988 0.48560 Eigenvalues --- 0.49083 0.50318 0.51590 0.52304 0.53080 Eigenvalues --- 0.54085 0.54409 0.54829 0.56214 0.58098 Eigenvalues --- 0.60256 0.67669 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.70172475D-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: 0.46927 0.53073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 -0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 0.00000 -0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 -0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 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0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 -0.00000 1.95760 A9 2.01270 0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 -0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 0.00000 1.91886 A18 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 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D76 3.13319 -0.00000 -0.00000 -0.00000 -0.00000 3.13319 D77 -3.11038 0.00000 0.00001 0.00000 0.00001 -3.11037 D78 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96916 0.00000 0.00005 0.00000 0.00005 -2.96911 D80 0.17050 0.00000 0.00005 0.00000 0.00005 0.17056 D81 0.19120 0.00000 0.00006 0.00000 0.00006 0.19126 D82 -2.95233 0.00000 0.00006 0.00000 0.00006 -2.95227 D83 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00001 0.00000 0.00001 0.02006 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00001 0.00000 0.00001 -3.11960 D87 3.13692 -0.00000 -0.00000 0.00000 -0.00000 3.13692 D88 -0.00303 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 -0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 -0.00000 0.00000 -3.13881 D93 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.341005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.321930 7.766812 2 9 0 -0.087925 7.408646 1.301273 3 9 0 3.020215 10.138243 4.855004 4 8 0 2.704737 5.902208 5.079788 5 1 0 1.752291 5.741559 5.042743 6 7 0 4.798117 6.207618 1.522617 7 7 0 4.794988 8.213658 2.572099 8 7 0 4.682140 7.206797 3.466499 9 7 0 1.889310 7.703743 8.785134 10 7 0 -0.107489 9.176166 15.968991 11 6 0 4.864965 7.562123 1.426299 12 6 0 4.673274 6.022847 2.822132 13 6 0 4.423030 7.484389 4.853059 14 6 0 2.922408 7.294601 5.179660 15 6 0 2.067508 8.088963 4.134094 16 6 0 1.310873 7.388523 3.191004 17 6 0 0.635110 8.094743 2.203942 18 6 0 0.636070 9.495115 2.176888 19 6 0 1.424512 10.148744 3.094397 20 6 0 2.149271 9.478703 4.037127 21 6 0 2.568817 7.821738 6.509327 22 6 0 2.207621 7.097618 7.634334 23 6 0 1.755044 5.482067 9.397813 24 6 0 1.646193 6.824174 9.770737 25 6 0 1.277056 7.307333 11.108846 26 6 0 1.214548 6.443262 12.210968 27 6 0 0.858134 6.919925 13.463296 28 6 0 0.560222 8.279591 13.629671 29 6 0 0.625492 9.153721 12.535280 30 6 0 0.982379 8.666776 11.287613 31 6 0 0.192113 8.774840 14.919732 32 1 0 4.975693 8.083849 0.485816 33 1 0 4.574562 5.080374 3.339561 34 1 0 1.290684 6.305724 3.159415 35 1 0 -0.025013 10.009495 1.480491 36 1 0 2.581955 8.898449 6.638309 37 1 0 1.580246 4.606228 10.008446 38 1 0 1.457895 5.391135 12.102080 39 1 0 0.812912 6.249768 14.315461 40 1 0 0.394902 10.205396 12.670906 41 1 0 1.036579 9.332359 10.432781 42 1 0 4.726211 8.511165 5.046798 43 1 0 4.998231 6.801698 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165368 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490453 4.579706 0.966610 0.000000 6 N 6.825048 5.036355 5.451197 4.138717 4.678200 7 N 6.491355 5.109391 3.473543 4.000057 4.633936 8 N 5.316068 5.242372 3.644629 2.866143 3.635311 9 N 2.607662 7.746270 4.759375 4.200005 4.227816 10 N 9.349079 14.773843 11.585717 11.713332 11.603369 11 C 7.237453 4.956844 4.668566 4.557399 5.107041 12 C 5.577829 5.186759 4.878695 2.997783 3.679998 13 C 4.261050 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536791 16 C 5.097072 2.351196 3.640290 2.778398 2.517196 17 C 6.406946 1.344737 4.110079 4.166660 3.852838 18 C 7.146655 2.375758 3.642810 5.061145 4.852654 19 C 6.761229 3.607062 2.376156 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672962 22 C 1.780719 6.743436 4.198855 2.863885 2.960162 23 C 1.695355 8.524212 6.627046 4.441146 4.362795 24 C 2.562659 8.664906 6.085674 4.896483 4.851519 25 C 3.992852 9.902621 7.082598 6.353124 6.282921 26 C 4.685904 11.029498 8.427545 7.305281 7.222534 27 C 6.064243 12.208549 9.441126 8.644588 8.549489 28 C 6.765662 12.376107 9.300588 9.129699 9.033159 29 C 6.313940 11.391100 8.104976 8.395235 8.309671 30 C 5.004024 10.122027 6.906262 7.010453 6.938880 31 C 8.189926 13.689680 10.543045 10.554137 10.449395 32 H 8.270798 5.173113 5.209053 5.569684 6.053283 33 H 5.034803 5.595914 5.504053 2.683290 3.362025 34 H 4.796159 2.563140 4.533708 2.418720 2.019477 35 H 8.148219 2.607775 4.547233 6.105430 5.836413 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297914 7.696406 5.218785 5.096742 38 H 4.397048 11.095825 8.803180 7.150413 7.074157 39 H 6.755711 13.096701 10.463874 9.433846 9.334024 40 H 7.149656 11.718510 8.245308 9.026507 8.941879 41 H 4.951694 9.399447 5.974601 6.572916 6.516025 42 H 4.899647 6.198420 2.365289 3.300621 4.063857 43 H 3.910649 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298161 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839050 4.670366 12.082111 16 C 4.042144 3.633586 3.387384 5.632782 12.980152 17 C 4.621263 4.177830 4.331392 6.711034 13.827418 18 C 5.344000 4.369773 4.823917 6.960497 13.815813 19 C 5.420718 3.921410 4.405185 6.211163 13.001850 20 C 4.902972 3.278179 3.450014 5.075592 12.147176 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473809 7.955704 6.835428 2.308516 7.765035 24 C 8.851342 7.979096 7.007624 1.343192 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275563 10.433678 9.437845 3.712203 4.831075 27 C 12.594072 11.652928 10.707066 4.854163 3.507357 28 C 12.993598 11.840924 11.019581 5.056443 2.592701 29 C 12.139566 10.841282 10.123720 4.214650 3.511144 30 C 10.768587 9.523733 8.774372 2.830611 4.833486 31 C 14.397521 13.189596 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332807 33 H 2.149870 3.233428 2.132923 6.614145 14.078338 34 H 3.871798 4.033026 3.522529 5.827652 13.201498 35 H 6.141549 5.258235 5.827232 7.895500 14.512680 36 H 6.190497 4.679799 4.163274 2.552632 9.714517 37 H 9.215663 8.868336 7.692970 3.344640 7.698108 38 H 11.124242 10.484434 9.394980 4.066498 5.632928 39 H 13.399272 12.554694 11.557976 5.818694 3.484983 40 H 12.635461 11.194359 10.587403 4.857030 3.491286 41 H 10.163867 8.784500 8.144766 2.468659 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962491 43 H 4.010435 3.242326 2.081667 4.623654 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561370 1.397330 17 C 4.333600 4.580577 4.662478 3.837559 2.403598 18 C 4.709924 5.363954 5.054303 4.368780 2.803022 19 C 4.616262 5.258480 4.379817 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640615 23 C 8.805866 7.214437 5.637573 4.737175 5.882200 24 C 8.974114 7.621579 5.685971 4.788321 5.792145 25 C 10.329071 9.047311 7.004525 6.153258 7.062784 26 C 11.440563 10.014478 8.094265 7.285660 8.286842 27 C 12.702614 11.339948 9.336128 8.545188 9.479623 28 C 12.960242 11.781893 9.621983 8.829089 9.616352 29 C 11.996491 10.978715 8.730664 7.926998 8.590288 30 C 10.655527 9.606115 7.391861 6.553905 7.258389 31 C 14.331049 13.191142 10.995628 10.223239 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319395 3.996024 34 H 4.166259 3.411114 3.750904 2.778811 2.175637 35 H 5.468495 6.306129 6.126619 5.453603 3.886991 36 H 5.844908 5.215929 2.928523 2.194515 2.681608 37 H 9.652976 7.950896 6.553110 5.687348 6.846523 38 H 11.414623 9.841502 8.106913 7.327201 8.434376 39 H 13.574679 12.126438 10.202661 9.434220 10.421942 40 H 12.385860 11.523738 9.205891 8.424949 8.952880 41 H 9.945199 9.060927 6.783535 5.941724 6.502485 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030479 4.287906 3.005549 22 C 4.542242 5.740750 6.164533 5.525726 4.314263 23 C 6.508175 7.735122 8.336570 7.849852 6.698169 24 C 6.612399 7.739059 8.113003 7.461597 6.338289 25 C 7.918330 8.962668 9.218303 8.504513 7.448813 26 C 9.069870 10.158922 10.503865 9.843096 8.769223 27 C 10.292936 11.322676 11.578597 10.874746 9.852261 28 C 10.503487 11.427470 11.517356 10.734650 9.796931 29 C 9.534211 10.385475 10.364022 9.526740 8.639799 30 C 8.203470 9.108288 9.154856 8.337895 7.388533 31 C 11.863244 12.741668 12.770903 11.968499 11.079576 32 H 4.607866 4.668269 4.866592 4.866145 4.748271 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932204 2.700011 37 H 7.368259 8.600774 9.280409 8.862720 7.727966 38 H 9.133370 10.293668 10.771605 10.186967 9.068058 39 H 11.193671 12.252528 12.566165 11.894887 10.856152 40 H 9.931883 10.680351 10.520792 9.631865 8.840138 41 H 7.503137 8.331066 8.267204 7.393839 6.493373 42 H 4.045841 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211752 4.264850 2.795299 29 C 6.470148 5.545266 4.959902 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791590 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646020 5.302524 6.694286 7.278476 8.728956 34 H 3.892793 4.636030 6.309648 6.641142 8.012294 35 H 6.066583 7.164737 9.292481 9.037001 10.084755 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198457 4.840964 2.722063 2.743030 2.165878 39 H 8.154141 6.877610 5.065593 4.656051 3.408263 40 H 6.955055 6.189611 5.905332 4.627026 3.408372 41 H 4.474731 3.767853 4.051184 2.664756 2.148400 42 H 2.696043 3.877725 6.077384 5.886260 7.077733 43 H 2.827425 3.535542 5.251623 5.441956 6.763465 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422436 13.664699 13.867070 12.855289 11.531053 33 H 9.583789 10.940101 11.499404 10.805025 9.430673 34 H 9.052918 10.331230 10.679700 9.821427 8.469784 35 H 11.375309 12.406168 12.285668 11.106929 9.949743 36 H 6.241175 7.312083 7.304076 6.218294 4.922229 37 H 2.891285 4.220264 5.258072 5.289247 4.299042 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242168 9.398484 9.543312 8.561901 7.279304 43 H 7.726586 8.990409 9.393404 8.624203 7.300024 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887653 3.509671 0.000000 35 H 13.497582 5.450187 6.993458 4.274080 0.000000 36 H 8.620243 6.651821 5.424935 4.526844 5.885048 37 H 6.589763 10.691277 7.325625 7.062674 10.222435 38 H 4.581574 12.432345 9.305479 8.990867 11.676747 39 H 2.669555 14.558560 11.661384 11.166412 13.400527 40 H 2.672982 13.189428 11.437194 10.318834 11.200004 41 H 4.599640 10.771142 8.995025 7.882065 9.040409 42 H 10.867494 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589199 2.239275 0.000000 39 H 8.311659 4.673371 2.460144 0.000000 40 H 6.548552 6.312243 4.962924 4.304217 0.000000 41 H 4.120010 4.776185 4.300850 4.962620 2.486593 42 H 2.698284 7.054331 8.378155 10.311932 8.930716 43 H 3.401140 6.080752 7.637139 9.788797 9.188631 41 42 43 41 H 0.000000 42 H 6.580012 0.000000 43 H 6.825818 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747612763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298278303 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000048 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1193 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2314 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 0.000000004 -0.000000024 2 9 -0.000000587 -0.000000461 0.000000243 3 9 -0.000000810 0.000000206 -0.000000069 4 8 0.000000168 0.000000130 -0.000000079 5 1 0.000000218 -0.000000071 0.000000028 6 7 -0.000000282 0.000000646 -0.000000300 7 7 -0.000000628 0.000000638 -0.000000286 8 7 -0.000000294 0.000000605 -0.000000277 9 7 0.000000184 -0.000000090 0.000000037 10 7 0.000000645 -0.000000594 0.000000282 11 6 -0.000000603 0.000000660 -0.000000302 12 6 -0.000000100 0.000000605 -0.000000303 13 6 -0.000000204 0.000000545 -0.000000248 14 6 -0.000000130 0.000000175 -0.000000079 15 6 -0.000000403 0.000000018 0.000000037 16 6 -0.000000376 -0.000000175 0.000000086 17 6 -0.000000643 -0.000000322 0.000000161 18 6 -0.000000967 -0.000000300 0.000000172 19 6 -0.000000982 -0.000000096 0.000000139 20 6 -0.000000732 0.000000027 0.000000016 21 6 -0.000000101 0.000000097 -0.000000031 22 6 0.000000195 0.000000003 -0.000000017 23 6 0.000000755 -0.000000107 0.000000024 24 6 0.000000484 -0.000000146 0.000000049 25 6 0.000000532 -0.000000239 0.000000088 26 6 0.000000841 -0.000000270 0.000000093 27 6 0.000000864 -0.000000330 0.000000145 28 6 0.000000583 -0.000000414 0.000000205 29 6 0.000000278 -0.000000422 0.000000210 30 6 0.000000247 -0.000000305 0.000000152 31 6 0.000000638 -0.000000551 0.000000164 32 1 -0.000000825 0.000000699 -0.000000308 33 1 0.000000172 0.000000584 -0.000000293 34 1 -0.000000125 -0.000000162 0.000000086 35 1 -0.000001160 -0.000000437 0.000000259 36 1 -0.000000327 0.000000094 -0.000000035 37 1 0.000001019 -0.000000154 0.000000032 38 1 0.000001069 -0.000000210 0.000000054 39 1 0.000001121 -0.000000378 0.000000127 40 1 0.000000056 -0.000000463 0.000000217 41 1 0.000000001 -0.000000291 0.000000144 42 1 -0.000000417 0.000000596 -0.000000277 43 1 0.000000019 0.000000654 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000011 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 56 DE= 2.41D-11 DEPred=-1.34D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00061 0.00232 0.00547 0.00602 0.00944 Eigenvalues --- 0.01191 0.01348 0.01513 0.01603 0.01796 Eigenvalues --- 0.01828 0.01879 0.01980 0.02024 0.02058 Eigenvalues --- 0.02064 0.02124 0.02128 0.02136 0.02167 Eigenvalues --- 0.02169 0.02189 0.02195 0.02201 0.02226 Eigenvalues --- 0.02296 0.02346 0.02426 0.02450 0.02484 Eigenvalues --- 0.02560 0.03815 0.04652 0.05339 0.05521 Eigenvalues --- 0.05748 0.06117 0.06451 0.07293 0.07505 Eigenvalues --- 0.08204 0.08284 0.09338 0.12615 0.14083 Eigenvalues --- 0.15137 0.15733 0.15827 0.15923 0.15989 Eigenvalues --- 0.15999 0.16011 0.16015 0.16036 0.16166 Eigenvalues --- 0.16225 0.16412 0.19463 0.21888 0.22042 Eigenvalues --- 0.22953 0.23241 0.23320 0.23617 0.23737 Eigenvalues --- 0.23991 0.24486 0.24797 0.24926 0.24973 Eigenvalues --- 0.25019 0.25071 0.25859 0.26049 0.26514 Eigenvalues --- 0.27530 0.30807 0.32615 0.34057 0.34403 Eigenvalues --- 0.34767 0.34916 0.35013 0.35269 0.35293 Eigenvalues --- 0.35316 0.35409 0.35517 0.35518 0.35823 Eigenvalues --- 0.36033 0.36192 0.36680 0.37483 0.40179 Eigenvalues --- 0.40699 0.41251 0.41711 0.42118 0.42356 Eigenvalues --- 0.42704 0.43881 0.44733 0.45373 0.45491 Eigenvalues --- 0.45620 0.46247 0.46590 0.47018 0.48511 Eigenvalues --- 0.49073 0.50299 0.51597 0.52308 0.53077 Eigenvalues --- 0.54070 0.54416 0.54818 0.56217 0.58065 Eigenvalues --- 0.60288 0.67737 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.29644326D-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: 0.67150 0.32850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 -0.00000 0.00000 2.54119 R4 2.57895 -0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 0.00000 2.49162 R9 2.55390 0.00000 -0.00000 0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R11 2.54730 0.00000 -0.00000 0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 -0.00000 0.00000 2.71670 R13 2.53043 -0.00000 -0.00000 0.00000 -0.00000 2.53043 R14 2.53826 -0.00000 0.00000 -0.00000 0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 -0.00000 0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 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1.78357 0.00000 -0.00000 0.00000 -0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 0.00000 2.10539 A7 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 0.00000 2.01270 A10 2.15006 0.00000 -0.00000 0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 0.00000 2.21845 A14 2.13910 -0.00000 -0.00000 0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 -0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 -0.00000 0.00000 1.88803 A20 1.91777 0.00000 -0.00000 0.00000 -0.00000 1.91777 A21 1.82901 0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 -0.00000 0.00000 -0.00000 -3.11037 D78 0.01330 -0.00000 -0.00000 0.00000 -0.00000 0.01330 D79 -2.96911 -0.00000 -0.00002 0.00000 -0.00002 -2.96912 D80 0.17056 -0.00000 -0.00002 0.00000 -0.00002 0.17054 D81 0.19126 -0.00000 -0.00002 0.00000 -0.00002 0.19124 D82 -2.95227 -0.00000 -0.00002 0.00000 -0.00002 -2.95229 D83 -3.13654 0.00000 -0.00000 0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 -0.00000 0.00000 -0.00000 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 -0.00000 0.00000 -0.00000 -3.11960 D87 3.13692 0.00000 0.00000 -0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 -0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 -0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 -0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.349226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189121 5.321930 7.766812 2 9 0 -0.087926 7.408635 1.301276 3 9 0 3.020208 10.138244 4.855003 4 8 0 2.704744 5.902208 5.079789 5 1 0 1.752298 5.741556 5.042743 6 7 0 4.798121 6.207623 1.522617 7 7 0 4.794985 8.213664 2.572098 8 7 0 4.682142 7.206802 3.466498 9 7 0 1.889310 7.703743 8.785134 10 7 0 -0.107487 9.176168 15.968990 11 6 0 4.864964 7.562129 1.426298 12 6 0 4.673280 6.022852 2.822131 13 6 0 4.423032 7.484394 4.853058 14 6 0 2.922410 7.294601 5.179660 15 6 0 2.067507 8.088960 4.134095 16 6 0 1.310873 7.388518 3.191006 17 6 0 0.635107 8.094735 2.203944 18 6 0 0.636063 9.495107 2.176890 19 6 0 1.424503 10.148739 3.094398 20 6 0 2.149265 9.478700 4.037127 21 6 0 2.568819 7.821738 6.509327 22 6 0 2.207623 7.097618 7.634334 23 6 0 1.755045 5.482067 9.397813 24 6 0 1.646193 6.824173 9.770737 25 6 0 1.277056 7.307332 11.108845 26 6 0 1.214526 6.443258 12.210963 27 6 0 0.858113 6.919922 13.463292 28 6 0 0.560223 8.279593 13.629670 29 6 0 0.625513 9.153725 12.535284 30 6 0 0.982399 8.666779 11.287617 31 6 0 0.192114 8.774842 14.919732 32 1 0 4.975689 8.083855 0.485815 33 1 0 4.574571 5.080379 3.339561 34 1 0 1.290687 6.305718 3.159416 35 1 0 -0.025023 10.009485 1.480493 36 1 0 2.581954 8.898449 6.638310 37 1 0 1.580249 4.606227 10.008446 38 1 0 1.457856 5.391128 12.102073 39 1 0 0.812875 6.249762 14.315453 40 1 0 0.394940 10.205403 12.670912 41 1 0 1.036615 9.332365 10.432787 42 1 0 4.726209 8.511171 5.046797 43 1 0 4.998235 6.801705 5.483754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165364 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490451 4.579706 0.966610 0.000000 6 N 6.825050 5.036356 5.451197 4.138717 4.678199 7 N 6.491357 5.109391 3.473542 4.000056 4.633935 8 N 5.316070 5.242373 3.644629 2.866143 3.635310 9 N 2.607661 7.746268 4.759375 4.200005 4.227816 10 N 9.349079 14.773841 11.585714 11.713333 11.603371 11 C 7.237454 4.956845 4.668566 4.557399 5.107039 12 C 5.577831 5.186760 4.878695 2.997783 3.679997 13 C 4.261053 5.741920 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568138 3.624030 2.372111 2.466231 2.536790 16 C 5.097069 2.351196 3.640290 2.778398 2.517195 17 C 6.406943 1.344737 4.110079 4.166660 3.852836 18 C 7.146652 2.375758 3.642810 5.061145 4.852653 19 C 6.761226 3.607062 2.376156 4.859405 4.829778 20 C 5.584880 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672963 22 C 1.780719 6.743434 4.198855 2.863885 2.960163 23 C 1.695355 8.524208 6.627046 4.441146 4.362794 24 C 2.562659 8.664902 6.085674 4.896483 4.851520 25 C 3.992853 9.902618 7.082597 6.353125 6.282921 26 C 4.685904 11.029488 8.427547 7.305281 7.222532 27 C 6.064243 12.208540 9.441127 8.644588 8.549488 28 C 6.765662 12.376105 9.300586 9.129699 9.033160 29 C 6.313941 11.391104 8.104971 8.395235 8.309675 30 C 5.004025 10.122031 6.906257 7.010453 6.938884 31 C 8.189927 13.689678 10.543042 10.554137 10.449397 32 H 8.270799 5.173113 5.209052 5.569683 6.053281 33 H 5.034806 5.595915 5.504053 2.683291 3.362025 34 H 4.796156 2.563140 4.533708 2.418720 2.019476 35 H 8.148215 2.607775 4.547233 6.105430 5.836412 36 H 3.770852 6.150751 2.215703 3.379575 3.633199 37 H 2.430613 9.297909 7.696406 5.218785 5.096741 38 H 4.397048 11.095810 8.803186 7.150414 7.074153 39 H 6.755711 13.096688 10.463877 9.433847 9.334020 40 H 7.149657 11.718519 8.245300 9.026508 8.941885 41 H 4.951695 9.399459 5.974593 6.572916 6.516033 42 H 4.899649 6.198420 2.365289 3.300621 4.063857 43 H 3.910653 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027831 0.000000 10 N 15.542681 14.298159 13.532599 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453811 12 C 1.318508 2.208390 1.347971 6.792148 14.340119 13 C 3.586457 2.423420 1.437618 4.682849 12.122361 14 C 4.251327 3.339251 2.457497 3.772814 11.363547 15 C 4.220841 3.145556 2.839050 4.670365 12.082109 16 C 4.042144 3.633586 3.387384 5.632781 12.980151 17 C 4.621264 4.177830 4.331393 6.711033 13.827416 18 C 5.344001 4.369773 4.823918 6.960496 13.815810 19 C 5.420718 3.921410 4.405186 6.211161 13.001846 20 C 4.902973 3.278179 3.450015 5.075591 12.147173 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848301 1.339048 8.896437 23 C 8.473810 7.955705 6.835430 2.308516 7.765036 24 C 8.851343 7.979097 7.007626 1.343192 6.857522 25 C 10.271467 9.277571 8.367209 2.435494 5.387997 26 C 11.275567 10.433683 9.437851 3.712205 4.831074 27 C 12.594076 11.652932 10.707071 4.854164 3.507357 28 C 12.993598 11.840923 11.019581 5.056443 2.592701 29 C 12.139564 10.841277 10.123716 4.214648 3.511144 30 C 10.768584 9.523728 8.774367 2.830609 4.833486 31 C 14.397520 13.189594 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332806 33 H 2.149870 3.233428 2.132923 6.614145 14.078339 34 H 3.871799 4.033026 3.522530 5.827651 13.201498 35 H 6.141550 5.258236 5.827233 7.895498 14.512676 36 H 6.190497 4.679798 4.163273 2.552632 9.714516 37 H 9.215664 8.868337 7.692971 3.344640 7.698111 38 H 11.124250 10.484445 9.394991 4.066501 5.632928 39 H 13.399277 12.554701 11.557983 5.818695 3.484983 40 H 12.635455 11.194350 10.587395 4.857028 3.491286 41 H 10.163861 8.784491 8.144757 2.468656 5.655343 42 H 4.210861 2.493466 2.049552 4.761838 11.962489 43 H 4.010435 3.242326 2.081667 4.623656 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574927 2.535923 1.566867 0.000000 16 C 3.971888 3.647861 3.529468 2.561371 1.397330 17 C 4.333600 4.580578 4.662478 3.837559 2.403598 18 C 4.709925 5.363955 5.054303 4.368780 2.803022 19 C 4.616262 5.258481 4.379817 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442222 22 C 6.768821 5.512883 3.576748 2.564204 3.640614 23 C 8.805867 7.214439 5.637576 4.737176 5.882198 24 C 8.974114 7.621581 5.685973 4.788321 5.792144 25 C 10.329072 9.047312 7.004526 6.153258 7.062783 26 C 11.440567 10.014483 8.094272 7.285662 8.286840 27 C 12.702618 11.339952 9.336134 8.545189 9.479620 28 C 12.960241 11.781893 9.621983 8.829089 9.616351 29 C 11.996486 10.978712 8.730659 7.926996 8.590288 30 C 10.655523 9.606112 7.391855 6.553903 7.258389 31 C 14.331049 13.191142 10.995628 10.223239 10.968933 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319395 3.996025 34 H 4.166260 3.411115 3.750904 2.778812 2.175637 35 H 5.468496 6.306130 6.126620 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194514 2.681608 37 H 9.652977 7.950898 6.553112 5.687347 6.846521 38 H 11.414632 9.841512 8.106926 7.327205 8.434374 39 H 13.574684 12.126445 10.202670 9.434222 10.421939 40 H 12.385853 11.523732 9.205881 8.424946 8.952880 41 H 9.945192 9.060921 6.783523 5.941721 6.502486 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727589 5.030479 4.287905 3.005549 22 C 4.542241 5.740748 6.164532 5.525725 4.314262 23 C 6.508172 7.735118 8.336567 7.849849 6.698167 24 C 6.612397 7.739056 8.113000 7.461594 6.338287 25 C 7.918328 8.962666 9.218300 8.504511 7.448811 26 C 9.069864 10.158914 10.503858 9.843091 8.769222 27 C 10.292931 11.322669 11.578590 10.874742 9.852259 28 C 10.503486 11.427467 11.517353 10.734647 9.796929 29 C 9.534213 10.385477 10.364023 9.526739 8.639798 30 C 8.203472 9.108291 9.154858 8.337895 7.388531 31 C 11.863243 12.741666 12.770900 11.968496 11.079573 32 H 4.607866 4.668269 4.866592 4.866146 4.748271 33 H 4.000162 5.088747 6.029384 5.972546 5.070891 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972335 4.909152 4.903750 3.932204 2.700012 37 H 7.368256 8.600769 9.280404 8.862717 7.727964 38 H 9.133362 10.293657 10.771595 10.186962 9.068057 39 H 11.193663 12.252518 12.566155 11.894881 10.856149 40 H 9.931888 10.680357 10.520796 9.631865 8.840136 41 H 7.503143 8.331075 8.267210 7.393841 6.493372 42 H 4.045842 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020213 4.728632 3.021567 2.507217 1.401855 27 C 7.217853 5.985775 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211753 4.264850 2.795300 29 C 6.470145 5.545265 4.959903 3.756504 2.422478 30 C 5.105181 4.160519 3.782953 2.477245 1.402454 31 C 8.791589 7.742892 6.616397 5.694875 4.225345 32 H 6.491874 7.728918 9.826778 9.943949 11.275267 33 H 4.646021 5.302525 6.694288 7.278478 8.728958 34 H 3.892793 4.636029 6.309645 6.641140 8.012293 35 H 6.066582 7.164735 9.292476 9.036997 10.084751 36 H 1.084488 2.091693 4.468815 3.871740 4.921392 37 H 4.853928 3.498147 1.081906 2.231622 2.932367 38 H 6.198461 4.840966 2.722061 2.743031 2.165879 39 H 8.154143 6.877611 5.065593 4.656051 3.408263 40 H 6.955051 6.189610 5.905334 4.627026 3.408372 41 H 4.474727 3.767850 4.051186 2.664756 2.148400 42 H 2.696043 3.877726 6.077387 5.886262 7.077734 43 H 2.827425 3.535544 5.251627 5.441959 6.763467 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422440 13.664702 13.867069 12.855285 11.531049 33 H 9.583794 10.940105 11.499405 10.805023 9.430671 34 H 9.052912 10.331225 10.679699 9.821430 8.469787 35 H 11.375300 12.406159 12.285665 11.106931 9.949745 36 H 6.241177 7.312084 7.304075 6.218290 4.922226 37 H 2.891284 4.220264 5.258074 5.289251 4.299045 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242176 9.398491 9.543312 8.561894 7.279297 43 H 7.726596 8.990417 9.393405 8.624197 7.300018 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921120 4.162407 0.000000 34 H 12.066833 4.887653 3.509673 0.000000 35 H 13.497579 5.450188 6.993460 4.274080 0.000000 36 H 8.620242 6.651821 5.424935 4.526844 5.885049 37 H 6.589765 10.691277 7.325627 7.062671 10.222430 38 H 4.581574 12.432353 9.305488 8.990858 11.676734 39 H 2.669555 14.558565 11.661390 11.166405 13.400515 40 H 2.672982 13.189421 11.437189 10.318840 11.200010 41 H 4.599639 10.771135 8.995019 7.882072 9.040417 42 H 10.867492 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782088 4.403914 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589204 2.239269 0.000000 39 H 8.311662 4.673370 2.460143 0.000000 40 H 6.548546 6.312247 4.962924 4.304217 0.000000 41 H 4.120002 4.776189 4.300850 4.962620 2.486593 42 H 2.698282 7.054333 8.378170 10.311942 8.930703 43 H 3.401138 6.080756 7.637157 9.788810 9.188619 41 42 43 41 H 0.000000 42 H 6.579997 0.000000 43 H 6.825804 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406302 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748033197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298698831 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000016 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1919 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2482 2405. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000593 0.000000007 0.000000021 2 9 -0.000000597 -0.000000475 0.000000224 3 9 -0.000000802 0.000000222 -0.000000061 4 8 0.000000159 0.000000127 -0.000000075 5 1 0.000000232 -0.000000069 0.000000024 6 7 -0.000000287 0.000000638 -0.000000297 7 7 -0.000000614 0.000000642 -0.000000277 8 7 -0.000000301 0.000000594 -0.000000275 9 7 0.000000181 -0.000000169 0.000000057 10 7 0.000000651 -0.000000609 0.000000249 11 6 -0.000000604 0.000000661 -0.000000307 12 6 -0.000000101 0.000000608 -0.000000299 13 6 -0.000000190 0.000000542 -0.000000245 14 6 -0.000000159 0.000000185 -0.000000034 15 6 -0.000000389 -0.000000018 0.000000049 16 6 -0.000000356 -0.000000160 0.000000103 17 6 -0.000000663 -0.000000364 0.000000164 18 6 -0.000001019 -0.000000410 0.000000109 19 6 -0.000000958 0.000000187 0.000000146 20 6 -0.000000700 -0.000000100 0.000000068 21 6 -0.000000112 0.000000079 0.000000010 22 6 0.000000203 0.000000042 -0.000000036 23 6 0.000000757 -0.000000088 -0.000000004 24 6 0.000000498 -0.000000099 0.000000013 25 6 0.000000534 -0.000000250 0.000000090 26 6 0.000000865 -0.000000258 0.000000037 27 6 0.000000914 -0.000000458 0.000000116 28 6 0.000000601 -0.000000444 0.000000134 29 6 0.000000272 -0.000000354 0.000000086 30 6 0.000000248 -0.000000351 0.000000118 31 6 0.000000574 -0.000000460 0.000000397 32 1 -0.000000823 0.000000703 -0.000000314 33 1 0.000000169 0.000000585 -0.000000295 34 1 -0.000000127 -0.000000162 0.000000083 35 1 -0.000001170 -0.000000411 0.000000236 36 1 -0.000000324 0.000000066 -0.000000044 37 1 0.000001025 -0.000000128 0.000000013 38 1 0.000001082 -0.000000184 0.000000071 39 1 0.000001135 -0.000000377 0.000000162 40 1 0.000000027 -0.000000443 0.000000234 41 1 -0.000000021 -0.000000300 0.000000161 42 1 -0.000000416 0.000000590 -0.000000279 43 1 0.000000013 0.000000661 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000034 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 57 DE= -1.18D-11 DEPred=-2.35D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00035 0.00227 0.00557 0.00615 0.00979 Eigenvalues --- 0.01225 0.01349 0.01515 0.01603 0.01796 Eigenvalues --- 0.01826 0.01873 0.02005 0.02035 0.02062 Eigenvalues --- 0.02066 0.02124 0.02130 0.02146 0.02166 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02232 Eigenvalues --- 0.02294 0.02346 0.02425 0.02452 0.02484 Eigenvalues --- 0.02563 0.03841 0.04665 0.05344 0.05524 Eigenvalues --- 0.05755 0.06142 0.06453 0.07304 0.07551 Eigenvalues --- 0.08204 0.08294 0.09366 0.12638 0.14076 Eigenvalues --- 0.15308 0.15755 0.15837 0.15944 0.15989 Eigenvalues --- 0.16000 0.16012 0.16020 0.16044 0.16175 Eigenvalues --- 0.16228 0.16465 0.19581 0.21932 0.22045 Eigenvalues --- 0.22977 0.23316 0.23377 0.23661 0.23774 Eigenvalues --- 0.23995 0.24491 0.24816 0.24930 0.24977 Eigenvalues --- 0.25055 0.25080 0.25859 0.26063 0.26604 Eigenvalues --- 0.27575 0.30822 0.32615 0.34155 0.34413 Eigenvalues --- 0.34775 0.34923 0.35050 0.35274 0.35292 Eigenvalues --- 0.35316 0.35408 0.35517 0.35531 0.35821 Eigenvalues --- 0.36032 0.36218 0.36757 0.37762 0.40289 Eigenvalues --- 0.40781 0.41301 0.41717 0.42140 0.42363 Eigenvalues --- 0.42755 0.43894 0.44735 0.45362 0.45494 Eigenvalues --- 0.45745 0.46273 0.46602 0.47156 0.48554 Eigenvalues --- 0.49117 0.50342 0.51601 0.52316 0.53088 Eigenvalues --- 0.54144 0.54427 0.54813 0.56219 0.58074 Eigenvalues --- 0.60348 0.67848 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.50716938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30618 0.69382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 -0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 0.00000 0.00000 2.71670 R13 2.53043 -0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 -0.00000 0.00000 -0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 -0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 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1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 -0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 0.00000 1.91886 A18 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 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0.00000 -0.00000 2.10438 A60 2.07314 -0.00000 0.00000 -0.00000 0.00000 2.07314 A61 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 -0.00000 -0.00000 0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 0.00000 2.09687 A65 2.09171 0.00000 -0.00000 0.00000 -0.00000 2.09171 A66 2.09461 0.00000 -0.00000 0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 0.00000 -0.00000 0.00000 -0.00000 2.10527 A71 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 -0.00000 0.00000 -0.00000 0.00000 2.10211 A73 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 A74 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00580 D2 3.08175 -0.00000 -0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.366862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.321930 7.766812 2 9 0 -0.087925 7.408642 1.301273 3 9 0 3.020212 10.138243 4.855004 4 8 0 2.704739 5.902208 5.079788 5 1 0 1.752292 5.741559 5.042743 6 7 0 4.798119 6.207619 1.522618 7 7 0 4.794987 8.213660 2.572099 8 7 0 4.682141 7.206798 3.466499 9 7 0 1.889309 7.703743 8.785134 10 7 0 -0.107488 9.176166 15.968991 11 6 0 4.864965 7.562125 1.426299 12 6 0 4.673276 6.022848 2.822132 13 6 0 4.423030 7.484391 4.853059 14 6 0 2.922408 7.294601 5.179660 15 6 0 2.067507 8.088962 4.134094 16 6 0 1.310873 7.388521 3.191004 17 6 0 0.635109 8.094740 2.203942 18 6 0 0.636068 9.495112 2.176888 19 6 0 1.424509 10.148743 3.094397 20 6 0 2.149269 9.478702 4.037126 21 6 0 2.568817 7.821738 6.509327 22 6 0 2.207621 7.097618 7.634334 23 6 0 1.755044 5.482067 9.397813 24 6 0 1.646193 6.824173 9.770737 25 6 0 1.277056 7.307333 11.108846 26 6 0 1.214541 6.443261 12.210966 27 6 0 0.858128 6.919924 13.463295 28 6 0 0.560223 8.279592 13.629671 29 6 0 0.625499 9.153722 12.535282 30 6 0 0.982386 8.666777 11.287615 31 6 0 0.192114 8.774840 14.919733 32 1 0 4.975693 8.083851 0.485816 33 1 0 4.574565 5.080376 3.339562 34 1 0 1.290685 6.305722 3.159415 35 1 0 -0.025015 10.009492 1.480490 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580247 4.606228 10.008446 38 1 0 1.457883 5.391133 12.102078 39 1 0 0.812901 6.249766 14.315459 40 1 0 0.394914 10.205398 12.670908 41 1 0 1.036590 9.332361 10.432783 42 1 0 4.726210 8.511167 5.046798 43 1 0 4.998231 6.801701 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165367 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490452 4.579706 0.966610 0.000000 6 N 6.825049 5.036355 5.451198 4.138717 4.678200 7 N 6.491355 5.109391 3.473543 4.000057 4.633936 8 N 5.316068 5.242373 3.644629 2.866143 3.635311 9 N 2.607662 7.746270 4.759375 4.200005 4.227816 10 N 9.349079 14.773844 11.585716 11.713332 11.603370 11 C 7.237453 4.956845 4.668567 4.557399 5.107040 12 C 5.577830 5.186759 4.878695 2.997783 3.679998 13 C 4.261051 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536790 16 C 5.097071 2.351196 3.640290 2.778398 2.517196 17 C 6.406945 1.344737 4.110079 4.166660 3.852837 18 C 7.146654 2.375758 3.642810 5.061145 4.852654 19 C 6.761228 3.607062 2.376156 4.859406 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882141 2.397218 2.672962 22 C 1.780719 6.743435 4.198854 2.863885 2.960163 23 C 1.695355 8.524211 6.627046 4.441146 4.362795 24 C 2.562659 8.664905 6.085673 4.896483 4.851519 25 C 3.992852 9.902621 7.082597 6.353124 6.282921 26 C 4.685903 11.029496 8.427545 7.305281 7.222533 27 C 6.064243 12.208547 9.441126 8.644588 8.549489 28 C 6.765662 12.376108 9.300587 9.129699 9.033160 29 C 6.313940 11.391103 8.104974 8.395235 8.309673 30 C 5.004024 10.122029 6.906260 7.010453 6.938882 31 C 8.189926 13.689680 10.543044 10.554137 10.449396 32 H 8.270798 5.173113 5.209053 5.569684 6.053282 33 H 5.034804 5.595914 5.504053 2.683290 3.362025 34 H 4.796159 2.563140 4.533708 2.418720 2.019477 35 H 8.148218 2.607775 4.547233 6.105430 5.836413 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297913 7.696406 5.218785 5.096742 38 H 4.397047 11.095821 8.803182 7.150413 7.074156 39 H 6.755711 13.096698 10.463875 9.433846 9.334023 40 H 7.149656 11.718514 8.245305 9.026507 8.941881 41 H 4.951694 9.399452 5.974598 6.572916 6.516028 42 H 4.899647 6.198420 2.365289 3.300621 4.063857 43 H 3.910650 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542681 14.298160 13.532599 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122361 14 C 4.251327 3.339251 2.457497 3.772814 11.363547 15 C 4.220841 3.145556 2.839050 4.670366 12.082111 16 C 4.042144 3.633586 3.387384 5.632782 12.980153 17 C 4.621264 4.177830 4.331392 6.711034 13.827419 18 C 5.344001 4.369773 4.823917 6.960497 13.815814 19 C 5.420718 3.921411 4.405185 6.211163 13.001849 20 C 4.902973 3.278179 3.450015 5.075591 12.147175 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473808 7.955704 6.835428 2.308516 7.765035 24 C 8.851342 7.979096 7.007624 1.343191 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275564 10.433679 9.437846 3.712204 4.831075 27 C 12.594073 11.652929 10.707067 4.854163 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139565 10.841280 10.123718 4.214649 3.511144 30 C 10.768586 9.523731 8.774370 2.830611 4.833486 31 C 14.397520 13.189595 12.401437 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332807 33 H 2.149870 3.233428 2.132923 6.614145 14.078338 34 H 3.871798 4.033026 3.522529 5.827652 13.201499 35 H 6.141550 5.258236 5.827232 7.895500 14.512680 36 H 6.190497 4.679799 4.163273 2.552632 9.714517 37 H 9.215662 8.868336 7.692970 3.344640 7.698109 38 H 11.124244 10.484437 9.394983 4.066499 5.632928 39 H 13.399273 12.554695 11.557977 5.818694 3.484983 40 H 12.635459 11.194356 10.587401 4.857030 3.491286 41 H 10.163865 8.784497 8.144763 2.468658 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962490 43 H 4.010435 3.242326 2.081667 4.623654 11.901539 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574927 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561371 1.397330 17 C 4.333600 4.580577 4.662478 3.837559 2.403598 18 C 4.709925 5.363954 5.054303 4.368780 2.803022 19 C 4.616263 5.258481 4.379817 3.839029 2.395227 20 C 4.226665 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640614 23 C 8.805866 7.214437 5.637574 4.737175 5.882200 24 C 8.974114 7.621579 5.685971 4.788321 5.792145 25 C 10.329071 9.047311 7.004525 6.153258 7.062784 26 C 11.440564 10.014479 8.094266 7.285661 8.286842 27 C 12.702615 11.339949 9.336129 8.545188 9.479622 28 C 12.960241 11.781893 9.621982 8.829089 9.616352 29 C 11.996489 10.978713 8.730662 7.926997 8.590289 30 C 10.655526 9.606114 7.391859 6.553904 7.258390 31 C 14.331049 13.191141 10.995628 10.223239 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166260 3.411114 3.750904 2.778811 2.175637 35 H 5.468496 6.306129 6.126619 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194515 2.681608 37 H 9.652976 7.950896 6.553110 5.687347 6.846523 38 H 11.414625 9.841504 8.106917 7.327202 8.434376 39 H 13.574680 12.126439 10.202663 9.434220 10.421941 40 H 12.385858 11.523736 9.205887 8.424948 8.952880 41 H 9.945197 9.060925 6.783531 5.941723 6.502486 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030479 4.287906 3.005549 22 C 4.542242 5.740749 6.164533 5.525726 4.314263 23 C 6.508174 7.735121 8.336570 7.849851 6.698169 24 C 6.612399 7.739058 8.113003 7.461596 6.338288 25 C 7.918330 8.962668 9.218303 8.504513 7.448813 26 C 9.069868 10.158920 10.503864 9.843095 8.769223 27 C 10.292935 11.322674 11.578596 10.874746 9.852260 28 C 10.503487 11.427470 11.517356 10.734650 9.796930 29 C 9.534212 10.385476 10.364023 9.526741 8.639799 30 C 8.203471 9.108290 9.154857 8.337896 7.388533 31 C 11.863245 12.741669 12.770903 11.968499 11.079576 32 H 4.607866 4.668269 4.866592 4.866146 4.748272 33 H 4.000162 5.088747 6.029384 5.972546 5.070891 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909151 4.903749 3.932204 2.700011 37 H 7.368259 8.600773 9.280408 8.862720 7.727965 38 H 9.133368 10.293665 10.771602 10.186966 9.068058 39 H 11.193669 12.252525 12.566162 11.894886 10.856151 40 H 9.931886 10.680354 10.520794 9.631866 8.840138 41 H 7.503140 8.331070 8.267207 7.393840 6.493373 42 H 4.045841 4.999235 5.092523 4.170701 2.931925 43 H 4.381516 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728631 3.021567 2.507216 1.401855 27 C 7.217852 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470147 5.545265 4.959902 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791589 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646020 5.302523 6.694286 7.278476 8.728956 34 H 3.892793 4.636030 6.309647 6.641142 8.012294 35 H 6.066583 7.164737 9.292480 9.037001 10.084755 36 H 1.084488 2.091693 4.468815 3.871740 4.921392 37 H 4.853928 3.498147 1.081906 2.231622 2.932366 38 H 6.198458 4.840964 2.722062 2.743030 2.165879 39 H 8.154142 6.877610 5.065593 4.656051 3.408263 40 H 6.955054 6.189611 5.905333 4.627026 3.408372 41 H 4.474730 3.767852 4.051185 2.664756 2.148400 42 H 2.696043 3.877725 6.077385 5.886260 7.077733 43 H 2.827424 3.535542 5.251623 5.441956 6.763464 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422437 13.664699 13.867069 12.855288 11.531052 33 H 9.583790 10.940101 11.499403 10.805024 9.430672 34 H 9.052916 10.331229 10.679701 9.821429 8.469785 35 H 11.375307 12.406166 12.285668 11.106931 9.949745 36 H 6.241175 7.312083 7.304076 6.218293 4.922228 37 H 2.891284 4.220264 5.258072 5.289248 4.299043 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242170 9.398486 9.543311 8.561898 7.279302 43 H 7.726588 8.990411 9.393404 8.624200 7.300021 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066834 4.887653 3.509672 0.000000 35 H 13.497583 5.450188 6.993459 4.274080 0.000000 36 H 8.620243 6.651821 5.424935 4.526844 5.885049 37 H 6.589763 10.691276 7.325625 7.062673 10.222434 38 H 4.581574 12.432347 9.305480 8.990865 11.676744 39 H 2.669555 14.558561 11.661385 11.166410 13.400524 40 H 2.672982 13.189426 11.437192 10.318836 11.200008 41 H 4.599639 10.771140 8.995023 7.882068 9.040413 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771709 5.159827 2.782089 4.403914 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589201 2.239273 0.000000 39 H 8.311660 4.673371 2.460143 0.000000 40 H 6.548550 6.312244 4.962924 4.304217 0.000000 41 H 4.120007 4.776186 4.300850 4.962620 2.486593 42 H 2.698283 7.054331 8.378159 10.311935 8.930711 43 H 3.401139 6.080752 7.637144 9.788800 9.188626 41 42 43 41 H 0.000000 42 H 6.580007 0.000000 43 H 6.825813 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747740560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298406133 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3015 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1176 788. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000614 -0.000000012 -0.000000046 2 9 -0.000000572 -0.000000442 0.000000261 3 9 -0.000000829 0.000000196 -0.000000100 4 8 0.000000185 0.000000134 -0.000000079 5 1 0.000000211 -0.000000072 0.000000030 6 7 -0.000000288 0.000000645 -0.000000297 7 7 -0.000000623 0.000000643 -0.000000296 8 7 -0.000000297 0.000000593 -0.000000278 9 7 0.000000177 -0.000000069 0.000000031 10 7 0.000000642 -0.000000599 0.000000275 11 6 -0.000000603 0.000000676 -0.000000301 12 6 -0.000000097 0.000000604 -0.000000296 13 6 -0.000000200 0.000000519 -0.000000256 14 6 -0.000000121 0.000000182 -0.000000089 15 6 -0.000000436 0.000000045 -0.000000006 16 6 -0.000000373 -0.000000145 0.000000086 17 6 -0.000000638 -0.000000308 0.000000172 18 6 -0.000000937 -0.000000269 0.000000211 19 6 -0.000000994 -0.000000223 0.000000119 20 6 -0.000000750 0.000000070 0.000000018 21 6 -0.000000092 0.000000100 -0.000000058 22 6 0.000000193 0.000000005 -0.000000016 23 6 0.000000749 -0.000000114 0.000000036 24 6 0.000000489 -0.000000151 0.000000072 25 6 0.000000530 -0.000000235 0.000000088 26 6 0.000000843 -0.000000263 0.000000115 27 6 0.000000875 -0.000000337 0.000000143 28 6 0.000000588 -0.000000420 0.000000192 29 6 0.000000269 -0.000000417 0.000000200 30 6 0.000000234 -0.000000298 0.000000156 31 6 0.000000634 -0.000000539 0.000000189 32 1 -0.000000826 0.000000697 -0.000000305 33 1 0.000000172 0.000000579 -0.000000291 34 1 -0.000000124 -0.000000165 0.000000084 35 1 -0.000001147 -0.000000446 0.000000271 36 1 -0.000000325 0.000000105 -0.000000033 37 1 0.000001013 -0.000000180 0.000000047 38 1 0.000001068 -0.000000221 0.000000054 39 1 0.000001118 -0.000000379 0.000000130 40 1 0.000000058 -0.000000461 0.000000220 41 1 0.000000005 -0.000000287 0.000000141 42 1 -0.000000413 0.000000603 -0.000000272 43 1 0.000000018 0.000000656 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001147 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 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 58 DE= 9.55D-12 DEPred=-4.37D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00035 0.00260 0.00539 0.00604 0.00945 Eigenvalues --- 0.01190 0.01348 0.01516 0.01603 0.01796 Eigenvalues --- 0.01828 0.01872 0.01984 0.02024 0.02059 Eigenvalues --- 0.02064 0.02124 0.02128 0.02135 0.02166 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02226 Eigenvalues --- 0.02294 0.02347 0.02429 0.02450 0.02485 Eigenvalues --- 0.02562 0.03821 0.04649 0.05340 0.05522 Eigenvalues --- 0.05750 0.06149 0.06452 0.07298 0.07514 Eigenvalues --- 0.08204 0.08296 0.09342 0.12619 0.14083 Eigenvalues --- 0.15247 0.15763 0.15848 0.15918 0.15990 Eigenvalues --- 0.16002 0.16011 0.16017 0.16052 0.16183 Eigenvalues --- 0.16228 0.16449 0.19482 0.21893 0.22046 Eigenvalues --- 0.22963 0.23284 0.23321 0.23626 0.23729 Eigenvalues --- 0.23997 0.24491 0.24818 0.24941 0.24975 Eigenvalues --- 0.25024 0.25087 0.25862 0.26080 0.26559 Eigenvalues --- 0.27573 0.30824 0.32605 0.34135 0.34409 Eigenvalues --- 0.34775 0.34926 0.35011 0.35269 0.35292 Eigenvalues --- 0.35317 0.35407 0.35519 0.35534 0.35821 Eigenvalues --- 0.36033 0.36213 0.36710 0.37540 0.40224 Eigenvalues --- 0.40834 0.41289 0.41714 0.42114 0.42361 Eigenvalues --- 0.42789 0.43901 0.44737 0.45352 0.45496 Eigenvalues --- 0.45732 0.46268 0.46601 0.47075 0.48520 Eigenvalues --- 0.49157 0.50403 0.51614 0.52313 0.53071 Eigenvalues --- 0.54146 0.54442 0.54788 0.56218 0.58228 Eigenvalues --- 0.60301 0.67742 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.82079385D-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: 0.74624 0.25376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 -0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 -0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 -0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 -0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R18 2.92423 0.00000 -0.00000 0.00000 -0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 0.00000 -0.00000 0.00000 2.77747 R36 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 -0.00000 0.00000 2.65025 R38 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 -0.00000 -0.00000 0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 -0.00000 0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00000 0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 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0.00000 0.00000 -3.11711 D41 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12703 -0.00000 -0.00000 -0.00000 -0.00000 0.12703 D46 -3.00765 -0.00000 -0.00000 -0.00000 -0.00000 -3.00766 D47 -1.92898 -0.00000 -0.00000 -0.00000 -0.00000 -1.92898 D48 1.21952 -0.00000 -0.00000 -0.00000 -0.00000 1.21952 D49 2.26856 -0.00000 -0.00000 -0.00000 -0.00000 2.26856 D50 -0.86612 -0.00000 -0.00000 -0.00000 -0.00000 -0.86612 D51 -3.05762 -0.00000 -0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 -0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 -0.00000 -0.00000 -0.00000 -0.00000 -0.02730 D54 3.03512 -0.00000 -0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 -0.00000 0.00000 3.10925 D57 -3.00029 0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 0.00000 0.00000 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3.13319 D77 -3.11037 0.00000 -0.00000 0.00000 -0.00000 -3.11037 D78 0.01330 -0.00000 -0.00000 -0.00000 -0.00000 0.01330 D79 -2.96911 -0.00000 -0.00000 -0.00000 -0.00000 -2.96911 D80 0.17055 -0.00000 -0.00000 -0.00000 -0.00000 0.17055 D81 0.19125 -0.00000 -0.00000 0.00000 -0.00000 0.19125 D82 -2.95227 -0.00000 -0.00000 0.00000 -0.00000 -2.95228 D83 -3.13654 0.00000 -0.00000 0.00000 -0.00000 -3.13654 D84 0.02006 -0.00000 -0.00000 0.00000 -0.00000 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 -0.00000 -0.00000 -0.00000 -3.11960 D87 3.13692 0.00000 0.00000 -0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 -0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.186745D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189119 5.321930 7.766812 2 9 0 -0.087926 7.408640 1.301275 3 9 0 3.020212 10.138243 4.855004 4 8 0 2.704741 5.902208 5.079788 5 1 0 1.752294 5.741558 5.042743 6 7 0 4.798119 6.207620 1.522617 7 7 0 4.794986 8.213661 2.572098 8 7 0 4.682141 7.206799 3.466499 9 7 0 1.889310 7.703743 8.785134 10 7 0 -0.107489 9.176167 15.968990 11 6 0 4.864964 7.562126 1.426298 12 6 0 4.673277 6.022849 2.822132 13 6 0 4.423031 7.484391 4.853059 14 6 0 2.922409 7.294601 5.179660 15 6 0 2.067507 8.088961 4.134094 16 6 0 1.310873 7.388520 3.191005 17 6 0 0.635108 8.094739 2.203943 18 6 0 0.636067 9.495111 2.176889 19 6 0 1.424508 10.148742 3.094398 20 6 0 2.149268 9.478701 4.037127 21 6 0 2.568818 7.821738 6.509327 22 6 0 2.207622 7.097618 7.634334 23 6 0 1.755044 5.482067 9.397813 24 6 0 1.646193 6.824173 9.770737 25 6 0 1.277056 7.307333 11.108845 26 6 0 1.214537 6.443260 12.210965 27 6 0 0.858123 6.919924 13.463294 28 6 0 0.560222 8.279592 13.629671 29 6 0 0.625502 9.153723 12.535282 30 6 0 0.982389 8.666778 11.287615 31 6 0 0.192113 8.774841 14.919732 32 1 0 4.975690 8.083852 0.485815 33 1 0 4.574567 5.080377 3.339561 34 1 0 1.290685 6.305721 3.159416 35 1 0 -0.025017 10.009490 1.480492 36 1 0 2.581955 8.898449 6.638309 37 1 0 1.580247 4.606228 10.008446 38 1 0 1.457876 5.391132 12.102077 39 1 0 0.812894 6.249765 14.315457 40 1 0 0.394921 10.205399 12.670909 41 1 0 1.036597 9.332362 10.432784 42 1 0 4.726210 8.511168 5.046797 43 1 0 4.998233 6.801702 5.483754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165366 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490452 4.579706 0.966610 0.000000 6 N 6.825049 5.036355 5.451197 4.138717 4.678199 7 N 6.491356 5.109391 3.473542 4.000056 4.633935 8 N 5.316069 5.242373 3.644629 2.866143 3.635311 9 N 2.607661 7.746269 4.759375 4.200005 4.227816 10 N 9.349079 14.773842 11.585715 11.713333 11.603370 11 C 7.237454 4.956844 4.668566 4.557399 5.107040 12 C 5.577830 5.186759 4.878695 2.997783 3.679997 13 C 4.261051 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536790 16 C 5.097070 2.351196 3.640290 2.778398 2.517195 17 C 6.406944 1.344737 4.110079 4.166660 3.852837 18 C 7.146653 2.375758 3.642810 5.061145 4.852653 19 C 6.761227 3.607062 2.376156 4.859406 4.829779 20 C 5.584880 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672963 22 C 1.780719 6.743435 4.198855 2.863885 2.960163 23 C 1.695355 8.524210 6.627046 4.441146 4.362794 24 C 2.562659 8.664904 6.085674 4.896483 4.851519 25 C 3.992852 9.902620 7.082597 6.353124 6.282921 26 C 4.685903 11.029493 8.427546 7.305281 7.222533 27 C 6.064243 12.208544 9.441126 8.644588 8.549489 28 C 6.765662 12.376106 9.300587 9.129699 9.033160 29 C 6.313940 11.391102 8.104973 8.395235 8.309673 30 C 5.004024 10.122029 6.906260 7.010453 6.938882 31 C 8.189926 13.689679 10.543044 10.554137 10.449396 32 H 8.270798 5.173113 5.209052 5.569683 6.053281 33 H 5.034805 5.595915 5.504053 2.683290 3.362025 34 H 4.796158 2.563140 4.533708 2.418720 2.019477 35 H 8.148217 2.607776 4.547233 6.105430 5.836413 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297911 7.696406 5.218785 5.096742 38 H 4.397047 11.095817 8.803183 7.150413 7.074155 39 H 6.755711 13.096694 10.463876 9.433846 9.334022 40 H 7.149657 11.718514 8.245304 9.026508 8.941882 41 H 4.951695 9.399453 5.974597 6.572916 6.516029 42 H 4.899648 6.198420 2.365289 3.300621 4.063857 43 H 3.910652 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298160 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792148 14.340119 13 C 3.586457 2.423420 1.437618 4.682849 12.122361 14 C 4.251327 3.339251 2.457497 3.772814 11.363547 15 C 4.220841 3.145556 2.839050 4.670366 12.082110 16 C 4.042144 3.633586 3.387384 5.632782 12.980152 17 C 4.621264 4.177830 4.331392 6.711034 13.827417 18 C 5.344001 4.369773 4.823917 6.960497 13.815812 19 C 5.420718 3.921410 4.405185 6.211162 13.001848 20 C 4.902972 3.278179 3.450014 5.075591 12.147175 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473809 7.955704 6.835429 2.308516 7.765035 24 C 8.851342 7.979096 7.007625 1.343191 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275565 10.433681 9.437848 3.712204 4.831075 27 C 12.594074 11.652930 10.707069 4.854163 3.507357 28 C 12.993598 11.840924 11.019581 5.056443 2.592701 29 C 12.139565 10.841280 10.123718 4.214649 3.511144 30 C 10.768585 9.523730 8.774370 2.830610 4.833486 31 C 14.397520 13.189595 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332807 33 H 2.149870 3.233428 2.132923 6.614145 14.078339 34 H 3.871798 4.033026 3.522530 5.827651 13.201498 35 H 6.141549 5.258235 5.827232 7.895499 14.512678 36 H 6.190497 4.679799 4.163273 2.552633 9.714517 37 H 9.215663 8.868336 7.692970 3.344640 7.698109 38 H 11.124246 10.484439 9.394985 4.066500 5.632928 39 H 13.399274 12.554697 11.557979 5.818694 3.484983 40 H 12.635458 11.194354 10.587400 4.857029 3.491286 41 H 10.163864 8.784496 8.144762 2.468658 5.655343 42 H 4.210861 2.493466 2.049552 4.761838 11.962490 43 H 4.010435 3.242326 2.081667 4.623655 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647861 3.529468 2.561371 1.397330 17 C 4.333600 4.580577 4.662478 3.837559 2.403598 18 C 4.709925 5.363954 5.054303 4.368780 2.803022 19 C 4.616262 5.258481 4.379817 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640614 23 C 8.805867 7.214438 5.637575 4.737175 5.882199 24 C 8.974114 7.621580 5.685972 4.788321 5.792145 25 C 10.329072 9.047311 7.004525 6.153258 7.062783 26 C 11.440565 10.014481 8.094268 7.285661 8.286841 27 C 12.702616 11.339950 9.336131 8.545188 9.479621 28 C 12.960241 11.781893 9.621983 8.829089 9.616352 29 C 11.996489 10.978713 8.730661 7.926997 8.590288 30 C 10.655525 9.606114 7.391858 6.553904 7.258389 31 C 14.331049 13.191142 10.995628 10.223239 10.968934 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166259 3.411115 3.750904 2.778812 2.175637 35 H 5.468496 6.306129 6.126619 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194514 2.681608 37 H 9.652977 7.950897 6.553111 5.687347 6.846522 38 H 11.414627 9.841507 8.106919 7.327203 8.434375 39 H 13.574681 12.126441 10.202665 9.434221 10.421941 40 H 12.385857 11.523735 9.205886 8.424948 8.952880 41 H 9.945196 9.060924 6.783529 5.941722 6.502485 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030479 4.287906 3.005549 22 C 4.542241 5.740749 6.164533 5.525726 4.314263 23 C 6.508173 7.735120 8.336568 7.849850 6.698168 24 C 6.612398 7.739057 8.113001 7.461596 6.338288 25 C 7.918329 8.962667 9.218302 8.504512 7.448812 26 C 9.069867 10.158918 10.503861 9.843093 8.769223 27 C 10.292933 11.322672 11.578593 10.874744 9.852260 28 C 10.503486 11.427468 11.517354 10.734649 9.796930 29 C 9.534211 10.385476 10.364023 9.526740 8.639799 30 C 8.203471 9.108289 9.154857 8.337895 7.388532 31 C 11.863244 12.741667 12.770902 11.968498 11.079575 32 H 4.607866 4.668269 4.866592 4.866145 4.748271 33 H 4.000162 5.088747 6.029384 5.972546 5.070891 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909152 4.903749 3.932204 2.700012 37 H 7.368257 8.600771 9.280406 8.862719 7.727965 38 H 9.133366 10.293663 10.771600 10.186965 9.068058 39 H 11.193667 12.252523 12.566160 11.894884 10.856150 40 H 9.931886 10.680354 10.520794 9.631865 8.840137 41 H 7.503140 8.331070 8.267207 7.393840 6.493373 42 H 4.045841 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728632 3.021567 2.507217 1.401855 27 C 7.217853 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470146 5.545265 4.959903 3.756504 2.422478 30 C 5.105182 4.160519 3.782952 2.477245 1.402454 31 C 8.791589 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646020 5.302524 6.694287 7.278477 8.728957 34 H 3.892793 4.636029 6.309646 6.641141 8.012293 35 H 6.066582 7.164737 9.292478 9.036999 10.084753 36 H 1.084488 2.091693 4.468815 3.871740 4.921392 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198459 4.840965 2.722062 2.743030 2.165879 39 H 8.154142 6.877611 5.065593 4.656051 3.408263 40 H 6.955053 6.189611 5.905333 4.627026 3.408372 41 H 4.474729 3.767852 4.051185 2.664756 2.148400 42 H 2.696043 3.877726 6.077386 5.886261 7.077734 43 H 2.827425 3.535543 5.251625 5.441957 6.763466 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422438 13.664700 13.867069 12.855287 11.531051 33 H 9.583792 10.940103 11.499404 10.805024 9.430672 34 H 9.052915 10.331227 10.679700 9.821428 8.469785 35 H 11.375304 12.406164 12.285667 11.106930 9.949744 36 H 6.241176 7.312084 7.304075 6.218292 4.922228 37 H 2.891284 4.220264 5.258072 5.289249 4.299043 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242172 9.398488 9.543312 8.561898 7.279301 43 H 7.726591 8.990413 9.393405 8.624200 7.300021 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887653 3.509672 0.000000 35 H 13.497581 5.450187 6.993459 4.274080 0.000000 36 H 8.620243 6.651821 5.424935 4.526844 5.885049 37 H 6.589763 10.691277 7.325626 7.062672 10.222432 38 H 4.581574 12.432349 9.305483 8.990863 11.676741 39 H 2.669555 14.558562 11.661387 11.166408 13.400521 40 H 2.672982 13.189425 11.437191 10.318837 11.200007 41 H 4.599639 10.771139 8.995022 7.882069 9.040413 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782088 4.403914 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589202 2.239272 0.000000 39 H 8.311660 4.673370 2.460143 0.000000 40 H 6.548549 6.312245 4.962924 4.304217 0.000000 41 H 4.120006 4.776187 4.300850 4.962620 2.486593 42 H 2.698283 7.054332 8.378162 10.311937 8.930709 43 H 3.401139 6.080754 7.637148 9.788803 9.188625 41 42 43 41 H 0.000000 42 H 6.580005 0.000000 43 H 6.825811 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747980590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298646165 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3264. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3299 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3264. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2154 1824. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 2 cycles NFock= 2 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 0.000000655 -0.000000038 -0.000000198 2 9 -0.000000543 -0.000000390 0.000000313 3 9 -0.000000881 0.000000128 -0.000000164 4 8 0.000000231 0.000000148 -0.000000091 5 1 0.000000161 -0.000000079 0.000000045 6 7 -0.000000289 0.000000667 -0.000000306 7 7 -0.000000637 0.000000628 -0.000000309 8 7 -0.000000288 0.000000609 -0.000000293 9 7 0.000000170 0.000000171 0.000000038 10 7 0.000000627 -0.000000575 0.000000337 11 6 -0.000000596 0.000000678 -0.000000293 12 6 -0.000000098 0.000000611 -0.000000297 13 6 -0.000000223 0.000000529 -0.000000285 14 6 -0.000000062 0.000000160 -0.000000226 15 6 -0.000000518 0.000000223 -0.000000103 16 6 -0.000000397 -0.000000175 0.000000077 17 6 -0.000000587 -0.000000172 0.000000177 18 6 -0.000000755 0.000000110 0.000000431 19 6 -0.000001059 -0.000001166 0.000000081 20 6 -0.000000857 0.000000450 -0.000000123 21 6 -0.000000042 0.000000161 -0.000000179 22 6 0.000000173 -0.000000123 -0.000000008 23 6 0.000000730 -0.000000175 0.000000145 24 6 0.000000466 -0.000000261 0.000000199 25 6 0.000000524 -0.000000202 0.000000085 26 6 0.000000835 -0.000000285 0.000000179 27 6 0.000000851 -0.000000243 0.000000183 28 6 0.000000567 -0.000000388 0.000000255 29 6 0.000000253 -0.000000462 0.000000288 30 6 0.000000220 -0.000000253 0.000000183 31 6 0.000000687 -0.000000612 0.000000002 32 1 -0.000000825 0.000000682 -0.000000285 33 1 0.000000169 0.000000570 -0.000000285 34 1 -0.000000122 -0.000000164 0.000000089 35 1 -0.000001098 -0.000000528 0.000000331 36 1 -0.000000331 0.000000185 -0.000000008 37 1 0.000000994 -0.000000265 0.000000105 38 1 0.000001099 -0.000000268 0.000000040 39 1 0.000001139 -0.000000387 0.000000125 40 1 0.000000045 -0.000000466 0.000000203 41 1 -0.000000006 -0.000000269 0.000000092 42 1 -0.000000419 0.000000609 -0.000000261 43 1 0.000000034 0.000000629 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000084 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 59 Trust test= 0.00D+00 RLast= 6.71D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00039 0.00185 0.00557 0.00623 0.00954 Eigenvalues --- 0.01213 0.01348 0.01514 0.01603 0.01796 Eigenvalues --- 0.01826 0.01877 0.02005 0.02029 0.02062 Eigenvalues --- 0.02065 0.02124 0.02129 0.02138 0.02166 Eigenvalues --- 0.02170 0.02188 0.02196 0.02202 0.02226 Eigenvalues --- 0.02297 0.02347 0.02431 0.02450 0.02485 Eigenvalues --- 0.02563 0.03851 0.04658 0.05344 0.05529 Eigenvalues --- 0.05754 0.06132 0.06451 0.07305 0.07565 Eigenvalues --- 0.08204 0.08293 0.09344 0.12642 0.14221 Eigenvalues --- 0.15220 0.15764 0.15855 0.15960 0.15989 Eigenvalues --- 0.15998 0.16009 0.16017 0.16051 0.16171 Eigenvalues --- 0.16258 0.16417 0.19586 0.22010 0.22061 Eigenvalues --- 0.22955 0.23253 0.23324 0.23648 0.23780 Eigenvalues --- 0.23998 0.24491 0.24819 0.24951 0.25001 Eigenvalues --- 0.25042 0.25087 0.25865 0.26116 0.26580 Eigenvalues --- 0.27566 0.30838 0.32588 0.34053 0.34413 Eigenvalues --- 0.34794 0.34915 0.34987 0.35266 0.35294 Eigenvalues --- 0.35316 0.35412 0.35523 0.35548 0.35841 Eigenvalues --- 0.36036 0.36214 0.36678 0.37491 0.40330 Eigenvalues --- 0.40805 0.41222 0.41722 0.42157 0.42356 Eigenvalues --- 0.42815 0.43934 0.44789 0.45348 0.45501 Eigenvalues --- 0.45748 0.46264 0.46618 0.47093 0.48668 Eigenvalues --- 0.49807 0.50383 0.51699 0.52315 0.53057 Eigenvalues --- 0.54099 0.54363 0.54888 0.56220 0.58495 Eigenvalues --- 0.60293 0.67754 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.29104491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37752 0.62248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 -0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 -0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 0.00000 -0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 -0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 0.00000 -0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 -0.00000 0.00000 0.00000 2.77747 R36 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 -0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.89474 -0.00000 -0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 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3.13319 D77 -3.11037 0.00000 0.00000 0.00000 0.00000 -3.11037 D78 0.01330 0.00000 0.00000 -0.00000 0.00000 0.01330 D79 -2.96911 0.00000 0.00000 -0.00000 0.00000 -2.96911 D80 0.17055 0.00000 0.00000 -0.00000 0.00000 0.17055 D81 0.19125 0.00000 0.00000 -0.00000 0.00000 0.19125 D82 -2.95228 0.00000 0.00000 -0.00000 0.00000 -2.95228 D83 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 -0.00000 0.00000 0.02006 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 -0.00000 0.00000 -3.11960 D87 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 -0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 -0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 -0.00000 0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 -0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 0.00000 0.00000 -0.00114 D103 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.201688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189120 5.321930 7.766812 2 9 0 -0.087925 7.408642 1.301274 3 9 0 3.020213 10.138243 4.855003 4 8 0 2.704739 5.902208 5.079788 5 1 0 1.752293 5.741559 5.042744 6 7 0 4.798118 6.207620 1.522617 7 7 0 4.794986 8.213661 2.572099 8 7 0 4.682141 7.206799 3.466499 9 7 0 1.889310 7.703743 8.785134 10 7 0 -0.107489 9.176167 15.968990 11 6 0 4.864963 7.562126 1.426299 12 6 0 4.673276 6.022849 2.822132 13 6 0 4.423031 7.484391 4.853059 14 6 0 2.922408 7.294601 5.179660 15 6 0 2.067507 8.088962 4.134094 16 6 0 1.310873 7.388521 3.191004 17 6 0 0.635109 8.094740 2.203942 18 6 0 0.636069 9.495112 2.176888 19 6 0 1.424509 10.148742 3.094397 20 6 0 2.149269 9.478702 4.037126 21 6 0 2.568817 7.821738 6.509327 22 6 0 2.207622 7.097618 7.634334 23 6 0 1.755045 5.482067 9.397814 24 6 0 1.646193 6.824173 9.770738 25 6 0 1.277056 7.307332 11.108846 26 6 0 1.214540 6.443261 12.210966 27 6 0 0.858126 6.919924 13.463295 28 6 0 0.560222 8.279592 13.629671 29 6 0 0.625500 9.153722 12.535282 30 6 0 0.982387 8.666777 11.287615 31 6 0 0.192113 8.774841 14.919732 32 1 0 4.975690 8.083852 0.485816 33 1 0 4.574566 5.080376 3.339561 34 1 0 1.290685 6.305722 3.159415 35 1 0 -0.025015 10.009491 1.480490 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580249 4.606227 10.008447 38 1 0 1.457881 5.391132 12.102078 39 1 0 0.812898 6.249766 14.315458 40 1 0 0.394916 10.205398 12.670908 41 1 0 1.036592 9.332361 10.432783 42 1 0 4.726211 8.511167 5.046798 43 1 0 4.998232 6.801700 5.483754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165367 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490453 4.579706 0.966610 0.000000 6 N 6.825049 5.036354 5.451197 4.138716 4.678200 7 N 6.491355 5.109390 3.473542 4.000056 4.633936 8 N 5.316068 5.242372 3.644629 2.866143 3.635312 9 N 2.607662 7.746270 4.759376 4.200005 4.227815 10 N 9.349079 14.773843 11.585716 11.713333 11.603369 11 C 7.237453 4.956843 4.668565 4.557398 5.107041 12 C 5.577830 5.186759 4.878694 2.997783 3.679999 13 C 4.261051 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568140 3.624030 2.372111 2.466231 2.536791 16 C 5.097071 2.351196 3.640289 2.778398 2.517197 17 C 6.406946 1.344737 4.110079 4.166660 3.852838 18 C 7.146655 2.375758 3.642810 5.061145 4.852654 19 C 6.761228 3.607062 2.376155 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882142 2.397218 2.672962 22 C 1.780719 6.743436 4.198856 2.863885 2.960162 23 C 1.695356 8.524212 6.627047 4.441147 4.362794 24 C 2.562659 8.664906 6.085675 4.896483 4.851519 25 C 3.992853 9.902621 7.082598 6.353125 6.282920 26 C 4.685904 11.029495 8.427547 7.305282 7.222532 27 C 6.064243 12.208547 9.441127 8.644589 8.549488 28 C 6.765662 12.376107 9.300588 9.129699 9.033159 29 C 6.313940 11.391102 8.104975 8.395235 8.309672 30 C 5.004024 10.122029 6.906261 7.010453 6.938881 31 C 8.189926 13.689680 10.543044 10.554137 10.449395 32 H 8.270798 5.173111 5.209051 5.569683 6.053282 33 H 5.034804 5.595915 5.504053 2.683291 3.362027 34 H 4.796159 2.563140 4.533708 2.418720 2.019478 35 H 8.148219 2.607776 4.547233 6.105430 5.836414 36 H 3.770852 6.150750 2.215704 3.379575 3.633197 37 H 2.430613 9.297913 7.696407 5.218786 5.096742 38 H 4.397048 11.095821 8.803184 7.150414 7.074155 39 H 6.755711 13.096697 10.463876 9.433847 9.334022 40 H 7.149657 11.718514 8.245305 9.026507 8.941880 41 H 4.951694 9.399452 5.974599 6.572916 6.516027 42 H 4.899647 6.198420 2.365289 3.300621 4.063857 43 H 3.910650 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542681 14.298160 13.532600 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792148 14.340119 13 C 3.586457 2.423420 1.437618 4.682849 12.122361 14 C 4.251327 3.339251 2.457497 3.772815 11.363547 15 C 4.220840 3.145555 2.839050 4.670366 12.082111 16 C 4.042143 3.633586 3.387384 5.632782 12.980152 17 C 4.621263 4.177829 4.331392 6.711035 13.827418 18 C 5.343999 4.369772 4.823917 6.960498 13.815813 19 C 5.420716 3.921409 4.405185 6.211163 13.001849 20 C 4.902972 3.278178 3.450014 5.075592 12.147175 21 C 5.695826 4.539955 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473809 7.955704 6.835429 2.308516 7.765035 24 C 8.851342 7.979096 7.007625 1.343192 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275565 10.433680 9.437847 3.712204 4.831074 27 C 12.594074 11.652930 10.707068 4.854163 3.507357 28 C 12.993598 11.840924 11.019581 5.056443 2.592701 29 C 12.139565 10.841280 10.123718 4.214649 3.511144 30 C 10.768586 9.523731 8.774370 2.830610 4.833486 31 C 14.397520 13.189595 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332806 33 H 2.149870 3.233428 2.132923 6.614145 14.078339 34 H 3.871798 4.033026 3.522530 5.827652 13.201498 35 H 6.141548 5.258234 5.827232 7.895501 14.512679 36 H 6.190497 4.679799 4.163274 2.552633 9.714517 37 H 9.215663 8.868336 7.692970 3.344640 7.698109 38 H 11.124245 10.484438 9.394984 4.066500 5.632928 39 H 13.399274 12.554696 11.557979 5.818694 3.484983 40 H 12.635458 11.194355 10.587400 4.857029 3.491286 41 H 10.163865 8.784496 8.144763 2.468658 5.655343 42 H 4.210861 2.493466 2.049552 4.761838 11.962490 43 H 4.010435 3.242326 2.081667 4.623655 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234715 3.200130 1.547436 0.000000 15 C 3.928800 3.574927 2.535923 1.566867 0.000000 16 C 3.971887 3.647860 3.529468 2.561371 1.397330 17 C 4.333598 4.580577 4.662478 3.837559 2.403598 18 C 4.709923 5.363954 5.054303 4.368780 2.803022 19 C 4.616260 5.258479 4.379816 3.839029 2.395226 20 C 4.226663 4.448567 3.132573 2.583297 1.395516 21 C 5.583624 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564205 3.640615 23 C 8.805867 7.214438 5.637574 4.737176 5.882200 24 C 8.974114 7.621580 5.685972 4.788321 5.792146 25 C 10.329071 9.047311 7.004525 6.153258 7.062784 26 C 11.440564 10.014481 8.094268 7.285661 8.286842 27 C 12.702616 11.339950 9.336130 8.545188 9.479622 28 C 12.960241 11.781893 9.621983 8.829089 9.616352 29 C 11.996489 10.978714 8.730662 7.926997 8.590289 30 C 10.655525 9.606114 7.391859 6.553904 7.258390 31 C 14.331049 13.191142 10.995628 10.223239 10.968935 32 H 1.081188 3.130105 4.442702 5.183730 4.665564 33 H 3.147060 1.079691 2.844807 3.319395 3.996025 34 H 4.166259 3.411114 3.750904 2.778811 2.175637 35 H 5.468494 6.306129 6.126619 5.453603 3.886990 36 H 5.844908 5.215929 2.928522 2.194515 2.681608 37 H 9.652976 7.950897 6.553111 5.687348 6.846524 38 H 11.414626 9.841506 8.106918 7.327203 8.434376 39 H 13.574681 12.126441 10.202664 9.434221 10.421942 40 H 12.385857 11.523736 9.205887 8.424948 8.952880 41 H 9.945196 9.060925 6.783530 5.941723 6.502485 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764247 2.373812 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364906 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542242 5.740750 6.164534 5.525726 4.314264 23 C 6.508175 7.735122 8.336571 7.849852 6.698169 24 C 6.612399 7.739059 8.113003 7.461597 6.338289 25 C 7.918330 8.962668 9.218303 8.504513 7.448813 26 C 9.069868 10.158921 10.503864 9.843095 8.769224 27 C 10.292935 11.322674 11.578596 10.874746 9.852261 28 C 10.503487 11.427470 11.517356 10.734650 9.796931 29 C 9.534212 10.385476 10.364023 9.526741 8.639799 30 C 8.203471 9.108290 9.154858 8.337896 7.388533 31 C 11.863244 12.741668 12.770903 11.968499 11.079575 32 H 4.607864 4.668267 4.866590 4.866143 4.748270 33 H 4.000162 5.088747 6.029384 5.972545 5.070891 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909152 4.903749 3.932204 2.700012 37 H 7.368259 8.600774 9.280409 8.862720 7.727966 38 H 9.133368 10.293666 10.771603 10.186966 9.068059 39 H 11.193669 12.252525 12.566162 11.894886 10.856152 40 H 9.931885 10.680354 10.520794 9.631866 8.840137 41 H 7.503140 8.331070 8.267207 7.393841 6.493373 42 H 4.045842 4.999235 5.092523 4.170701 2.931925 43 H 4.381516 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805213 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020213 4.728632 3.021567 2.507217 1.401855 27 C 7.217853 5.985775 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211753 4.264850 2.795299 29 C 6.470147 5.545265 4.959903 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791589 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646021 5.302524 6.694287 7.278477 8.728957 34 H 3.892793 4.636030 6.309648 6.641142 8.012294 35 H 6.066583 7.164738 9.292481 9.037001 10.084755 36 H 1.084488 2.091694 4.468815 3.871741 4.921393 37 H 4.853928 3.498148 1.081907 2.231622 2.932367 38 H 6.198459 4.840965 2.722062 2.743030 2.165879 39 H 8.154142 6.877611 5.065593 4.656051 3.408263 40 H 6.955053 6.189611 5.905333 4.627026 3.408372 41 H 4.474730 3.767852 4.051185 2.664756 2.148400 42 H 2.696043 3.877725 6.077385 5.886261 7.077733 43 H 2.827425 3.535543 5.251624 5.441957 6.763465 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422437 13.664700 13.867069 12.855287 11.531051 33 H 9.583792 10.940103 11.499404 10.805025 9.430672 34 H 9.052916 10.331228 10.679700 9.821428 8.469785 35 H 11.375307 12.406166 12.285668 11.106931 9.949745 36 H 6.241176 7.312084 7.304075 6.218292 4.922228 37 H 2.891285 4.220264 5.258073 5.289249 4.299043 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242171 9.398487 9.543312 8.561898 7.279301 43 H 7.726589 8.990412 9.393404 8.624200 7.300022 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887652 3.509673 0.000000 35 H 13.497582 5.450185 6.993459 4.274080 0.000000 36 H 8.620243 6.651821 5.424935 4.526844 5.885049 37 H 6.589764 10.691277 7.325626 7.062674 10.222435 38 H 4.581574 12.432348 9.305483 8.990865 11.676744 39 H 2.669555 14.558562 11.661387 11.166410 13.400524 40 H 2.672982 13.189425 11.437192 10.318836 11.200007 41 H 4.599639 10.771139 8.995023 7.882068 9.040413 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782088 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589202 2.239273 0.000000 39 H 8.311660 4.673371 2.460143 0.000000 40 H 6.548549 6.312245 4.962924 4.304217 0.000000 41 H 4.120007 4.776187 4.300850 4.962620 2.486593 42 H 2.698283 7.054331 8.378161 10.311936 8.930711 43 H 3.401140 6.080752 7.637146 9.788802 9.188626 41 42 43 41 H 0.000000 42 H 6.580006 0.000000 43 H 6.825812 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747684967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298350504 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2056 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2789 1285. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 0.000000028 0.000000054 2 9 -0.000000608 -0.000000495 0.000000205 3 9 -0.000000755 0.000000248 -0.000000006 4 8 0.000000151 0.000000153 -0.000000074 5 1 0.000000235 -0.000000074 0.000000019 6 7 -0.000000273 0.000000643 -0.000000335 7 7 -0.000000612 0.000000638 -0.000000258 8 7 -0.000000319 0.000000606 -0.000000303 9 7 0.000000185 -0.000000169 0.000000056 10 7 0.000000655 -0.000000611 0.000000243 11 6 -0.000000610 0.000000643 -0.000000304 12 6 -0.000000097 0.000000621 -0.000000268 13 6 -0.000000195 0.000000525 -0.000000218 14 6 -0.000000154 0.000000178 -0.000000042 15 6 -0.000000355 -0.000000095 0.000000104 16 6 -0.000000358 -0.000000178 0.000000090 17 6 -0.000000659 -0.000000345 0.000000173 18 6 -0.000001033 -0.000000426 0.000000093 19 6 -0.000000975 0.000000263 0.000000122 20 6 -0.000000708 -0.000000117 0.000000057 21 6 -0.000000128 0.000000074 0.000000036 22 6 0.000000205 0.000000024 -0.000000026 23 6 0.000000764 -0.000000087 -0.000000039 24 6 0.000000493 -0.000000090 -0.000000018 25 6 0.000000535 -0.000000250 0.000000092 26 6 0.000000859 -0.000000266 0.000000042 27 6 0.000000887 -0.000000393 0.000000130 28 6 0.000000602 -0.000000451 0.000000151 29 6 0.000000273 -0.000000378 0.000000150 30 6 0.000000257 -0.000000346 0.000000113 31 6 0.000000590 -0.000000485 0.000000331 32 1 -0.000000824 0.000000705 -0.000000320 33 1 0.000000165 0.000000585 -0.000000291 34 1 -0.000000131 -0.000000163 0.000000084 35 1 -0.000001183 -0.000000413 0.000000230 36 1 -0.000000323 0.000000060 -0.000000045 37 1 0.000001032 -0.000000115 0.000000001 38 1 0.000001067 -0.000000182 0.000000062 39 1 0.000001125 -0.000000374 0.000000142 40 1 0.000000044 -0.000000452 0.000000228 41 1 -0.000000007 -0.000000302 0.000000161 42 1 -0.000000415 0.000000594 -0.000000288 43 1 0.000000012 0.000000668 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001183 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000037 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 60 DE= 6.05D-11 DEPred=-2.20D-12 R=-2.75D+01 Trust test=-2.75D+01 RLast= 6.08D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00037 0.00241 0.00538 0.00604 0.00960 Eigenvalues --- 0.01201 0.01347 0.01517 0.01603 0.01796 Eigenvalues --- 0.01827 0.01868 0.01991 0.02026 0.02060 Eigenvalues --- 0.02064 0.02124 0.02128 0.02136 0.02167 Eigenvalues --- 0.02170 0.02189 0.02196 0.02202 0.02226 Eigenvalues --- 0.02300 0.02349 0.02429 0.02451 0.02485 Eigenvalues --- 0.02566 0.03831 0.04653 0.05337 0.05524 Eigenvalues --- 0.05752 0.06155 0.06450 0.07302 0.07508 Eigenvalues --- 0.08204 0.08283 0.09345 0.12623 0.14090 Eigenvalues --- 0.15191 0.15769 0.15847 0.15942 0.15991 Eigenvalues --- 0.16002 0.16010 0.16017 0.16052 0.16169 Eigenvalues --- 0.16240 0.16451 0.19511 0.21957 0.22056 Eigenvalues --- 0.22966 0.23280 0.23322 0.23667 0.23758 Eigenvalues --- 0.23991 0.24505 0.24817 0.24945 0.24971 Eigenvalues --- 0.25025 0.25104 0.25855 0.26065 0.26598 Eigenvalues --- 0.27551 0.30842 0.32601 0.34098 0.34400 Eigenvalues --- 0.34767 0.34923 0.35008 0.35274 0.35292 Eigenvalues --- 0.35316 0.35413 0.35523 0.35528 0.35839 Eigenvalues --- 0.36037 0.36206 0.36714 0.37579 0.40223 Eigenvalues --- 0.40718 0.41325 0.41717 0.42156 0.42355 Eigenvalues --- 0.42752 0.43899 0.44753 0.45323 0.45502 Eigenvalues --- 0.45710 0.46309 0.46611 0.47122 0.48627 Eigenvalues --- 0.49410 0.50323 0.51616 0.52318 0.53104 Eigenvalues --- 0.54200 0.54416 0.54842 0.56232 0.58218 Eigenvalues --- 0.60300 0.67814 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.95681718D-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= 3.71350660D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 -0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 -0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A28 2.11680 -0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A30 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A32 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A33 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A40 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 -0.00000 -0.00000 2.19463 A48 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 0.00000 0.00000 0.00000 0.00000 1.94707 A50 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 -0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 0.00000 0.00000 -0.00000 -0.00000 2.10527 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 -0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08174 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 -0.00000 -0.00000 3.11976 D5 -2.88501 0.00000 0.00000 0.00000 0.00000 -2.88500 D6 -0.82781 0.00000 0.00000 0.00000 0.00000 -0.82781 D7 1.26603 0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.01258 -0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12810 -0.00000 0.00000 -0.00000 -0.00000 3.12810 D12 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D13 -3.01665 -0.00000 0.00000 -0.00000 -0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.12788 -0.00000 0.00000 -0.00000 -0.00000 -3.12788 D16 0.01712 0.00000 0.00000 -0.00000 -0.00000 0.01712 D17 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12361 D18 3.00562 0.00000 0.00000 0.00000 0.00000 3.00562 D19 -0.13510 0.00000 0.00000 0.00000 0.00000 -0.13510 D20 1.73476 0.00000 0.00000 0.00000 0.00000 1.73476 D21 -0.37358 0.00000 0.00000 0.00000 0.00000 -0.37358 D22 -2.46262 0.00000 0.00000 0.00000 0.00000 -2.46262 D23 -1.23929 0.00000 0.00000 0.00000 0.00000 -1.23929 D24 2.93555 -0.00000 0.00000 0.00000 0.00000 2.93555 D25 0.84651 0.00000 0.00000 0.00000 0.00000 0.84651 D26 0.01222 0.00000 0.00000 0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 -0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 1.19988 -0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 -0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 -0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 -0.00000 0.00000 -0.00000 -0.00000 -2.23838 D44 1.01715 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 0.00000 0.00000 -0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00000 -0.00000 -2.98192 D67 -0.04125 0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 0.00000 0.00000 3.03329 D69 3.03326 0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13319 0.00000 0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 0.00000 0.00000 -3.11037 D78 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96911 0.00000 0.00000 0.00002 0.00002 -2.96910 D80 0.17055 0.00000 0.00000 0.00002 0.00002 0.17056 D81 0.19125 0.00000 0.00000 0.00002 0.00002 0.19127 D82 -2.95228 0.00000 0.00000 0.00002 0.00002 -2.95226 D83 -3.13654 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00000 0.00000 0.02006 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D87 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.370463D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189115 5.321930 7.766812 2 9 0 -0.087924 7.408650 1.301273 3 9 0 3.020218 10.138242 4.855005 4 8 0 2.704735 5.902208 5.079788 5 1 0 1.752288 5.741561 5.042743 6 7 0 4.798115 6.207615 1.522617 7 7 0 4.794988 8.213656 2.572099 8 7 0 4.682140 7.206794 3.466499 9 7 0 1.889310 7.703744 8.785134 10 7 0 -0.107490 9.176164 15.968991 11 6 0 4.864965 7.562121 1.426299 12 6 0 4.673272 6.022844 2.822132 13 6 0 4.423030 7.484387 4.853059 14 6 0 2.922407 7.294600 5.179660 15 6 0 2.067509 8.088964 4.134094 16 6 0 1.310873 7.388525 3.191004 17 6 0 0.635111 8.094746 2.203941 18 6 0 0.636074 9.495118 2.176888 19 6 0 1.424516 10.148746 3.094397 20 6 0 2.149274 9.478703 4.037127 21 6 0 2.568818 7.821738 6.509327 22 6 0 2.207621 7.097618 7.634334 23 6 0 1.755042 5.482068 9.397813 24 6 0 1.646193 6.824174 9.770737 25 6 0 1.277057 7.307333 11.108846 26 6 0 1.214557 6.443264 12.210969 27 6 0 0.858143 6.919927 13.463298 28 6 0 0.560222 8.279591 13.629671 29 6 0 0.625483 9.153719 12.535279 30 6 0 0.982370 8.666775 11.287612 31 6 0 0.192112 8.774839 14.919733 32 1 0 4.975693 8.083847 0.485816 33 1 0 4.574559 5.080372 3.339561 34 1 0 1.290682 6.305726 3.159414 35 1 0 -0.025008 10.009499 1.480490 36 1 0 2.581956 8.898449 6.638310 37 1 0 1.580242 4.606229 10.008446 38 1 0 1.457913 5.391139 12.102083 39 1 0 0.812929 6.249770 14.315464 40 1 0 0.394886 10.205392 12.670903 41 1 0 1.036563 9.332356 10.432778 42 1 0 4.726212 8.511162 5.046798 43 1 0 4.998230 6.801695 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165368 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790602 4.490453 4.579705 0.966610 0.000000 6 N 6.825048 5.036354 5.451197 4.138717 4.678200 7 N 6.491355 5.109390 3.473543 4.000057 4.633936 8 N 5.316067 5.242372 3.644629 2.866143 3.635311 9 N 2.607662 7.746271 4.759375 4.200005 4.227816 10 N 9.349078 14.773843 11.585717 11.713332 11.603369 11 C 7.237453 4.956843 4.668567 4.557399 5.107040 12 C 5.577829 5.186758 4.878695 2.997783 3.679998 13 C 4.261050 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536791 16 C 5.097072 2.351196 3.640290 2.778398 2.517196 17 C 6.406946 1.344737 4.110079 4.166660 3.852838 18 C 7.146655 2.375758 3.642810 5.061145 4.852654 19 C 6.761229 3.607062 2.376156 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882141 2.397218 2.672962 22 C 1.780719 6.743436 4.198854 2.863884 2.960163 23 C 1.695355 8.524213 6.627046 4.441146 4.362795 24 C 2.562659 8.664906 6.085673 4.896483 4.851519 25 C 3.992852 9.902622 7.082597 6.353124 6.282920 26 C 4.685903 11.029502 8.427543 7.305280 7.222535 27 C 6.064242 12.208552 9.441124 8.644587 8.549490 28 C 6.765661 12.376108 9.300588 9.129698 9.033158 29 C 6.313940 11.391098 8.104977 8.395235 8.309670 30 C 5.004024 10.122024 6.906263 7.010453 6.938879 31 C 8.189925 13.689680 10.543045 10.554137 10.449395 32 H 8.270797 5.173111 5.209053 5.569683 6.053282 33 H 5.034803 5.595914 5.504053 2.683290 3.362026 34 H 4.796159 2.563140 4.533708 2.418720 2.019477 35 H 8.148219 2.607776 4.547233 6.105430 5.836414 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297914 7.696406 5.218785 5.096742 38 H 4.397047 11.095831 8.803177 7.150411 7.074159 39 H 6.755710 13.096706 10.463872 9.433846 9.334025 40 H 7.149656 11.718506 8.245311 9.026507 8.941877 41 H 4.951694 9.399442 5.974604 6.572916 6.516023 42 H 4.899646 6.198419 2.365288 3.300621 4.063857 43 H 3.910649 6.612905 3.929428 2.496475 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298162 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670366 12.082111 16 C 4.042143 3.633586 3.387383 5.632783 12.980153 17 C 4.621263 4.177829 4.331392 6.711035 13.827419 18 C 5.344000 4.369772 4.823917 6.960498 13.815815 19 C 5.420717 3.921410 4.405185 6.211163 13.001851 20 C 4.902972 3.278179 3.450014 5.075592 12.147177 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793637 4.848300 1.339048 8.896438 23 C 8.473808 7.955703 6.835427 2.308516 7.765034 24 C 8.851341 7.979095 7.007624 1.343191 6.857522 25 C 10.271466 9.277570 8.367207 2.435494 5.387997 26 C 11.275561 10.433675 9.437842 3.712203 4.831075 27 C 12.594070 11.652926 10.707064 4.854162 3.507357 28 C 12.993597 11.840924 11.019581 5.056443 2.592701 29 C 12.139568 10.841284 10.123722 4.214650 3.511144 30 C 10.768588 9.523735 8.774374 2.830612 4.833486 31 C 14.397521 13.189596 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332808 33 H 2.149869 3.233428 2.132923 6.614144 14.078338 34 H 3.871798 4.033026 3.522529 5.827652 13.201498 35 H 6.141548 5.258234 5.827231 7.895501 14.512681 36 H 6.190497 4.679799 4.163274 2.552632 9.714518 37 H 9.215662 8.868335 7.692969 3.344640 7.698107 38 H 11.124238 10.484429 9.394974 4.066497 5.632928 39 H 13.399269 12.554690 11.557972 5.818693 3.484983 40 H 12.635463 11.194363 10.587407 4.857031 3.491286 41 H 10.163870 8.784505 8.144771 2.468661 5.655343 42 H 4.210861 2.493466 2.049552 4.761837 11.962492 43 H 4.010435 3.242326 2.081667 4.623654 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647860 3.529468 2.561370 1.397330 17 C 4.333599 4.580576 4.662477 3.837559 2.403598 18 C 4.709923 5.363953 5.054302 4.368780 2.803022 19 C 4.616261 5.258480 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640615 23 C 8.805866 7.214436 5.637573 4.737175 5.882200 24 C 8.974113 7.621579 5.685971 4.788320 5.792145 25 C 10.329071 9.047310 7.004524 6.153258 7.062784 26 C 11.440560 10.014476 8.094261 7.285659 8.286843 27 C 12.702612 11.339946 9.336125 8.545187 9.479623 28 C 12.960242 11.781893 9.621983 8.829089 9.616353 29 C 11.996492 10.978716 8.730667 7.926999 8.590288 30 C 10.655529 9.606117 7.391864 6.553906 7.258389 31 C 14.331050 13.191142 10.995629 10.223240 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665564 33 H 3.147060 1.079690 2.844807 3.319395 3.996024 34 H 4.166259 3.411114 3.750904 2.778811 2.175637 35 H 5.468494 6.306128 6.126619 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194515 2.681608 37 H 9.652976 7.950896 6.553110 5.687347 6.846523 38 H 11.414619 9.841498 8.106907 7.327199 8.434377 39 H 13.574676 12.126435 10.202657 9.434218 10.421943 40 H 12.385863 11.523741 9.205895 8.424951 8.952880 41 H 9.945203 9.060931 6.783540 5.941726 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542242 5.740750 6.164534 5.525727 4.314263 23 C 6.508175 7.735123 8.336571 7.849852 6.698169 24 C 6.612399 7.739059 8.113004 7.461597 6.338289 25 C 7.918330 8.962669 9.218304 8.504514 7.448813 26 C 9.069871 10.158925 10.503868 9.843097 8.769224 27 C 10.292938 11.322679 11.578600 10.874748 9.852261 28 C 10.503488 11.427470 11.517357 10.734651 9.796931 29 C 9.534209 10.385473 10.364021 9.526740 8.639800 30 C 8.203469 9.108286 9.154855 8.337895 7.388533 31 C 11.863245 12.741669 12.770904 11.968500 11.079577 32 H 4.607865 4.668268 4.866590 4.866144 4.748271 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909151 4.903749 3.932204 2.700011 37 H 7.368260 8.600774 9.280409 8.862721 7.727966 38 H 9.133373 10.293673 10.771609 10.186969 9.068058 39 H 11.193673 12.252532 12.566168 11.894889 10.856152 40 H 9.931881 10.680348 10.520790 9.631865 8.840139 41 H 7.503134 8.331062 8.267201 7.393838 6.493374 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020210 4.728630 3.021567 2.507216 1.401855 27 C 7.217851 5.985773 4.404546 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470149 5.545266 4.959901 3.756504 2.422478 30 C 5.105184 4.160521 3.782951 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694875 4.225345 32 H 6.491874 7.728918 9.826776 9.943948 11.275267 33 H 4.646020 5.302523 6.694285 7.278475 8.728956 34 H 3.892793 4.636030 6.309648 6.641142 8.012295 35 H 6.066583 7.164738 9.292482 9.037002 10.084756 36 H 1.084488 2.091693 4.468815 3.871740 4.921392 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198454 4.840962 2.722063 2.743029 2.165878 39 H 8.154140 6.877609 5.065593 4.656051 3.408263 40 H 6.955056 6.189612 5.905331 4.627026 3.408371 41 H 4.474734 3.767854 4.051183 2.664756 2.148400 42 H 2.696043 3.877725 6.077384 5.886259 7.077733 43 H 2.827424 3.535542 5.251622 5.441955 6.763464 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422434 13.664697 13.867070 12.855291 11.531055 33 H 9.583787 10.940098 11.499403 10.805026 9.430674 34 H 9.052920 10.331232 10.679700 9.821425 8.469782 35 H 11.375313 12.406172 12.285670 11.106929 9.949742 36 H 6.241173 7.312082 7.304076 6.218296 4.922231 37 H 2.891285 4.220264 5.258070 5.289245 4.299040 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242164 9.398481 9.543312 8.561905 7.279308 43 H 7.726581 8.990406 9.393404 8.624206 7.300028 31 32 33 34 35 31 C 0.000000 32 H 15.221631 0.000000 33 H 12.921119 4.162406 0.000000 34 H 12.066833 4.887652 3.509671 0.000000 35 H 13.497584 5.450185 6.993458 4.274081 0.000000 36 H 8.620244 6.651821 5.424935 4.526844 5.885049 37 H 6.589761 10.691276 7.325624 7.062674 10.222436 38 H 4.581575 12.432341 9.305474 8.990871 11.676752 39 H 2.669555 14.558557 11.661380 11.166415 13.400532 40 H 2.672982 13.189431 11.437196 10.318831 11.200002 41 H 4.599640 10.771145 8.995028 7.882061 9.040405 42 H 10.867494 4.587744 3.835098 4.497670 6.126798 43 H 10.771710 5.159827 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589196 2.239277 0.000000 39 H 8.311658 4.673371 2.460144 0.000000 40 H 6.548554 6.312241 4.962924 4.304217 0.000000 41 H 4.120013 4.776183 4.300849 4.962620 2.486593 42 H 2.698283 7.054330 8.378148 10.311927 8.930721 43 H 3.401139 6.080751 7.637131 9.788792 9.188636 41 42 43 41 H 0.000000 42 H 6.580019 0.000000 43 H 6.825825 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406304 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4748108914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298774375 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2314 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 4 cycles NFock= 4 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 0.000000611 -0.000000025 -0.000000033 2 9 -0.000000551 -0.000000429 0.000000279 3 9 -0.000000786 0.000000240 -0.000000064 4 8 0.000000185 0.000000115 -0.000000074 5 1 0.000000206 -0.000000082 0.000000028 6 7 -0.000000289 0.000000651 -0.000000311 7 7 -0.000000617 0.000000621 -0.000000317 8 7 -0.000000303 0.000000601 -0.000000290 9 7 0.000000195 -0.000000057 -0.000000054 10 7 0.000000654 -0.000000607 0.000000249 11 6 -0.000000600 0.000000710 -0.000000295 12 6 -0.000000092 0.000000590 -0.000000272 13 6 -0.000000219 0.000000507 -0.000000254 14 6 -0.000000098 0.000000290 -0.000000085 15 6 -0.000000442 -0.000000066 0.000000001 16 6 -0.000000379 -0.000000097 0.000000064 17 6 -0.000000620 -0.000000254 0.000000193 18 6 -0.000000937 -0.000000309 0.000000231 19 6 -0.000001047 -0.000000212 0.000000039 20 6 -0.000000798 0.000000033 -0.000000010 21 6 -0.000000099 0.000000066 -0.000000094 22 6 0.000000176 0.000000053 0.000000034 23 6 0.000000762 -0.000000160 0.000000022 24 6 0.000000493 -0.000000145 0.000000071 25 6 0.000000525 -0.000000254 0.000000113 26 6 0.000000832 -0.000000281 0.000000148 27 6 0.000000862 -0.000000307 0.000000154 28 6 0.000000592 -0.000000440 0.000000193 29 6 0.000000264 -0.000000414 0.000000246 30 6 0.000000241 -0.000000269 0.000000144 31 6 0.000000626 -0.000000536 0.000000199 32 1 -0.000000824 0.000000695 -0.000000305 33 1 0.000000169 0.000000572 -0.000000281 34 1 -0.000000126 -0.000000154 0.000000089 35 1 -0.000001122 -0.000000461 0.000000300 36 1 -0.000000325 0.000000103 -0.000000037 37 1 0.000001011 -0.000000196 0.000000060 38 1 0.000001071 -0.000000226 0.000000052 39 1 0.000001123 -0.000000374 0.000000122 40 1 0.000000054 -0.000000459 0.000000215 41 1 0.000000003 -0.000000280 0.000000124 42 1 -0.000000408 0.000000592 -0.000000275 43 1 0.000000029 0.000000651 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001123 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 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 61 Trust test= 0.00D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 0 ITU= 0 Eigenvalues --- 0.00049 0.00211 0.00545 0.00607 0.00945 Eigenvalues --- 0.01198 0.01347 0.01517 0.01603 0.01797 Eigenvalues --- 0.01828 0.01881 0.01980 0.02024 0.02058 Eigenvalues --- 0.02064 0.02124 0.02126 0.02134 0.02168 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02229 Eigenvalues --- 0.02306 0.02351 0.02430 0.02451 0.02485 Eigenvalues --- 0.02567 0.03832 0.04651 0.05341 0.05523 Eigenvalues --- 0.05748 0.06140 0.06451 0.07300 0.07518 Eigenvalues --- 0.08204 0.08289 0.09338 0.12603 0.14078 Eigenvalues --- 0.15189 0.15762 0.15844 0.15934 0.15990 Eigenvalues --- 0.16000 0.16010 0.16018 0.16050 0.16170 Eigenvalues --- 0.16242 0.16429 0.19487 0.21924 0.22054 Eigenvalues --- 0.22959 0.23253 0.23326 0.23649 0.23755 Eigenvalues --- 0.23997 0.24495 0.24815 0.24941 0.24970 Eigenvalues --- 0.25021 0.25101 0.25861 0.26069 0.26558 Eigenvalues --- 0.27538 0.30843 0.32605 0.34087 0.34400 Eigenvalues --- 0.34777 0.34926 0.34994 0.35273 0.35290 Eigenvalues --- 0.35316 0.35413 0.35514 0.35527 0.35833 Eigenvalues --- 0.36039 0.36205 0.36666 0.37528 0.40244 Eigenvalues --- 0.40724 0.41263 0.41715 0.42154 0.42351 Eigenvalues --- 0.42781 0.43889 0.44723 0.45318 0.45499 Eigenvalues --- 0.45737 0.46317 0.46611 0.47079 0.48544 Eigenvalues --- 0.49342 0.50312 0.51600 0.52319 0.53088 Eigenvalues --- 0.54248 0.54399 0.54835 0.56225 0.58218 Eigenvalues --- 0.60285 0.67696 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.30969246D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.90326512D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 -0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R39 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R41 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 -0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 0.00000 0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 -0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A28 2.11680 0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A30 2.08076 0.00000 0.00000 0.00000 0.00000 2.08076 A31 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A33 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A35 2.11962 0.00000 0.00000 -0.00000 -0.00000 2.11962 A36 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 0.00000 0.00000 0.00000 0.00000 2.22461 A44 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 A45 2.01018 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2.09091 A64 2.09687 0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 -0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10527 -0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00000 0.00000 3.08175 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 0.00001 0.00001 3.11977 D5 -2.88500 -0.00000 0.00000 0.00000 0.00000 -2.88500 D6 -0.82781 0.00000 0.00000 0.00000 0.00000 -0.82780 D7 1.26603 -0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 -0.00000 0.00000 -0.00000 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D27 -3.07790 -0.00000 0.00000 -0.00000 -0.00000 -3.07791 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D30 1.20746 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88022 0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99563 0.00000 0.00000 0.00000 0.00000 -2.99563 D34 1.19988 0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 -0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 -0.00000 -0.00000 1.23546 D39 -0.08946 -0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 -0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 -0.00000 -0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 -0.00000 -0.00000 -2.23838 D44 1.01715 0.00000 0.00000 -0.00000 -0.00000 1.01715 D45 0.12703 -0.00000 0.00000 -0.00000 -0.00000 0.12703 D46 -3.00765 -0.00000 0.00000 -0.00000 -0.00000 -3.00766 D47 -1.92898 0.00000 0.00000 -0.00000 -0.00000 -1.92898 D48 1.21952 0.00000 0.00000 -0.00000 -0.00000 1.21952 D49 2.26856 -0.00000 0.00000 -0.00000 -0.00000 2.26856 D50 -0.86612 -0.00000 0.00000 -0.00000 -0.00000 -0.86612 D51 -3.05762 -0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 0.00000 0.00000 -0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 0.00000 0.00000 3.10925 D57 -3.00029 0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 -0.00000 0.00000 0.00000 0.00000 0.08104 D59 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D60 -0.06171 -0.00000 0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D62 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 0.00000 0.00000 -0.00001 -0.00001 -3.11038 D78 0.01330 -0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96910 -0.00000 0.00000 -0.00006 -0.00006 -2.96915 D80 0.17056 -0.00000 0.00000 -0.00006 -0.00006 0.17051 D81 0.19127 -0.00000 0.00000 -0.00006 -0.00006 0.19120 D82 -2.95226 -0.00000 0.00000 -0.00006 -0.00006 -2.95232 D83 -3.13654 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 0.00000 -0.00001 -0.00001 0.02006 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 0.00000 -0.00001 -0.00001 -3.11960 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.758644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189127 5.321930 7.766813 2 9 0 -0.087924 7.408619 1.301274 3 9 0 3.020193 10.138246 4.855002 4 8 0 2.704750 5.902208 5.079790 5 1 0 1.752305 5.741552 5.042744 6 7 0 4.798129 6.207631 1.522619 7 7 0 4.794982 8.213673 2.572098 8 7 0 4.682143 7.206811 3.466499 9 7 0 1.889307 7.703741 8.785133 10 7 0 -0.107480 9.176172 15.968991 11 6 0 4.864965 7.562137 1.426299 12 6 0 4.673287 6.022860 2.822134 13 6 0 4.423030 7.484403 4.853059 14 6 0 2.922409 7.294603 5.179661 15 6 0 2.067503 8.088957 4.134093 16 6 0 1.310874 7.388510 3.191004 17 6 0 0.635105 8.094723 2.203941 18 6 0 0.636053 9.495095 2.176887 19 6 0 1.424489 10.148732 3.094395 20 6 0 2.149254 9.478697 4.037125 21 6 0 2.568815 7.821739 6.509327 22 6 0 2.207623 7.097617 7.634334 23 6 0 1.755050 5.482066 9.397813 24 6 0 1.646193 6.824171 9.770737 25 6 0 1.277056 7.307331 11.108846 26 6 0 1.214493 6.443252 12.210958 27 6 0 0.858081 6.919917 13.463286 28 6 0 0.560226 8.279594 13.629671 29 6 0 0.625548 9.153732 12.535291 30 6 0 0.982432 8.666784 11.287624 31 6 0 0.192119 8.774844 14.919733 32 1 0 4.975689 8.083863 0.485816 33 1 0 4.574582 5.080388 3.339564 34 1 0 1.290694 6.305710 3.159416 35 1 0 -0.025034 10.009469 1.480489 36 1 0 2.581946 8.898450 6.638308 37 1 0 1.580260 4.606225 10.008447 38 1 0 1.457793 5.391115 12.102063 39 1 0 0.812818 6.249752 14.315443 40 1 0 0.395002 10.205415 12.670923 41 1 0 1.036672 9.332374 10.432799 42 1 0 4.726203 8.511181 5.046797 43 1 0 4.998236 6.801717 5.483756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165363 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934114 4.253710 0.000000 5 H 2.790600 4.490451 4.579706 0.966610 0.000000 6 N 6.825050 5.036355 5.451198 4.138717 4.678199 7 N 6.491357 5.109391 3.473543 4.000057 4.633935 8 N 5.316070 5.242372 3.644629 2.866143 3.635310 9 N 2.607661 7.746270 4.759375 4.200005 4.227817 10 N 9.349081 14.773847 11.585710 11.713333 11.603374 11 C 7.237455 4.956845 4.668567 4.557399 5.107040 12 C 5.577832 5.186759 4.878695 2.997783 3.679997 13 C 4.261053 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568138 3.624030 2.372111 2.466231 2.536790 16 C 5.097069 2.351196 3.640290 2.778398 2.517195 17 C 6.406942 1.344737 4.110079 4.166660 3.852836 18 C 7.146651 2.375758 3.642810 5.061145 4.852653 19 C 6.761226 3.607062 2.376156 4.859405 4.829778 20 C 5.584880 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882141 2.397218 2.672963 22 C 1.780719 6.743435 4.198855 2.863885 2.960164 23 C 1.695355 8.524208 6.627046 4.441146 4.362794 24 C 2.562659 8.664904 6.085674 4.896484 4.851520 25 C 3.992853 9.902621 7.082596 6.353125 6.282923 26 C 4.685904 11.029480 8.427551 7.305282 7.222528 27 C 6.064244 12.208534 9.441129 8.644589 8.549486 28 C 6.765664 12.376109 9.300583 9.129700 9.033163 29 C 6.313942 11.391119 8.104963 8.395236 8.309682 30 C 5.004026 10.122047 6.906250 7.010454 6.938891 31 C 8.189928 13.689683 10.543039 10.554138 10.449399 32 H 8.270799 5.173113 5.209054 5.569684 6.053282 33 H 5.034806 5.595914 5.504054 2.683290 3.362025 34 H 4.796156 2.563140 4.533708 2.418720 2.019476 35 H 8.148215 2.607775 4.547233 6.105430 5.836412 36 H 3.770852 6.150751 2.215703 3.379575 3.633199 37 H 2.430612 9.297909 7.696406 5.218784 5.096741 38 H 4.397048 11.095793 8.803196 7.150416 7.074146 39 H 6.755711 13.096675 10.463882 9.433848 9.334016 40 H 7.149659 11.718542 8.245288 9.026508 8.941894 41 H 4.951697 9.399484 5.974580 6.572916 6.516044 42 H 4.899650 6.198420 2.365290 3.300621 4.063857 43 H 3.910654 6.612905 3.929429 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542680 14.298156 13.532596 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938957 15.453809 12 C 1.318508 2.208390 1.347971 6.792148 14.340117 13 C 3.586457 2.423420 1.437618 4.682848 12.122357 14 C 4.251327 3.339251 2.457497 3.772814 11.363546 15 C 4.220841 3.145556 2.839050 4.670366 12.082110 16 C 4.042144 3.633586 3.387383 5.632782 12.980154 17 C 4.621264 4.177830 4.331392 6.711034 13.827420 18 C 5.344002 4.369774 4.823918 6.960497 13.815813 19 C 5.420719 3.921411 4.405186 6.211162 13.001847 20 C 4.902974 3.278180 3.450015 5.075591 12.147172 21 C 5.695826 4.539956 3.755408 2.378014 9.923824 22 C 6.697451 5.793638 4.848300 1.339048 8.896437 23 C 8.473810 7.955705 6.835430 2.308516 7.765038 24 C 8.851343 7.979097 7.007626 1.343192 6.857523 25 C 10.271467 9.277570 8.367208 2.435494 5.387998 26 C 11.275573 10.433690 9.437858 3.712207 4.831075 27 C 12.594080 11.652937 10.707077 4.854165 3.507357 28 C 12.993597 11.840921 11.019579 5.056442 2.592701 29 C 12.139558 10.841268 10.123706 4.214646 3.511144 30 C 10.768579 9.523719 8.774358 2.830606 4.833486 31 C 14.397519 13.189592 12.401435 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862783 16.332803 33 H 2.149870 3.233428 2.132923 6.614145 14.078337 34 H 3.871798 4.033026 3.522529 5.827652 13.201502 35 H 6.141551 5.258237 5.827233 7.895499 14.512680 36 H 6.190497 4.679798 4.163273 2.552633 9.714514 37 H 9.215663 8.868336 7.692971 3.344640 7.698115 38 H 11.124261 10.484460 9.395006 4.066506 5.632927 39 H 13.399284 12.554710 11.557993 5.818697 3.484983 40 H 12.635446 11.194335 10.587381 4.857024 3.491286 41 H 10.163852 8.784475 8.144741 2.468650 5.655343 42 H 4.210860 2.493466 2.049552 4.761838 11.962484 43 H 4.010434 3.242326 2.081667 4.623655 11.901535 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200131 1.547436 0.000000 15 C 3.928802 3.574927 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561370 1.397330 17 C 4.333601 4.580578 4.662478 3.837559 2.403598 18 C 4.709926 5.363955 5.054303 4.368780 2.803022 19 C 4.616264 5.258481 4.379817 3.839029 2.395227 20 C 4.226665 4.448568 3.132574 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512883 3.576748 2.564204 3.640614 23 C 8.805868 7.214439 5.637576 4.737176 5.882198 24 C 8.974115 7.621581 5.685973 4.788321 5.792145 25 C 10.329072 9.047312 7.004525 6.153258 7.062784 26 C 11.440573 10.014489 8.094280 7.285665 8.286839 27 C 12.702622 11.339957 9.336140 8.545191 9.479619 28 C 12.960240 11.781892 9.621980 8.829088 9.616352 29 C 11.996480 10.978705 8.730648 7.926993 8.590291 30 C 10.655516 9.606105 7.391844 6.553900 7.258392 31 C 14.331047 13.191140 10.995625 10.223238 10.968934 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319395 3.996024 34 H 4.166259 3.411114 3.750904 2.778811 2.175637 35 H 5.468497 6.306130 6.126620 5.453603 3.886991 36 H 5.844908 5.215929 2.928521 2.194514 2.681608 37 H 9.652977 7.950897 6.553111 5.687347 6.846521 38 H 11.414644 9.841524 8.106944 7.327211 8.434373 39 H 13.574692 12.126453 10.202681 9.434225 10.421937 40 H 12.385842 11.523721 9.205864 8.424941 8.952884 41 H 9.945180 9.060909 6.783503 5.941715 6.502491 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542241 5.740749 6.164532 5.525725 4.314263 23 C 6.508172 7.735118 8.336567 7.849849 6.698167 24 C 6.612398 7.739057 8.113001 7.461595 6.338288 25 C 7.918330 8.962667 9.218302 8.504511 7.448812 26 C 9.069860 10.158909 10.503853 9.843089 8.769222 27 C 10.292928 11.322664 11.578585 10.874739 9.852258 28 C 10.503489 11.427471 11.517355 10.734648 9.796928 29 C 9.534221 10.385488 10.364032 9.526743 8.639798 30 C 8.203481 9.108302 9.154868 8.337900 7.388532 31 C 11.863246 12.741670 12.770903 11.968497 11.079573 32 H 4.607866 4.668270 4.866594 4.866147 4.748273 33 H 4.000162 5.088747 6.029384 5.972546 5.070891 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972336 4.909153 4.903750 3.932205 2.700012 37 H 7.368256 8.600770 9.280404 8.862717 7.727964 38 H 9.133354 10.293645 10.771585 10.186958 9.068058 39 H 11.193657 12.252508 12.566146 11.894877 10.856149 40 H 9.931900 10.680374 10.520811 9.631872 8.840136 41 H 7.503158 8.331094 8.267228 7.393850 6.493373 42 H 4.045841 4.999235 5.092523 4.170702 2.931926 43 H 4.381515 5.609453 6.100681 5.448231 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434068 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547097 1.469775 0.000000 26 C 6.020217 4.728634 3.021566 2.507217 1.401855 27 C 7.217856 5.985776 4.404547 3.776930 2.422606 28 C 7.412379 6.328906 5.211755 4.264850 2.795300 29 C 6.470142 5.545263 4.959906 3.756504 2.422479 30 C 5.105177 4.160517 3.782956 2.477245 1.402454 31 C 8.791588 7.742892 6.616399 5.694875 4.225345 32 H 6.491875 7.728919 9.826778 9.943950 11.275267 33 H 4.646020 5.302524 6.694288 7.278478 8.728957 34 H 3.892793 4.636030 6.309645 6.641141 8.012295 35 H 6.066583 7.164736 9.292476 9.036998 10.084753 36 H 1.084488 2.091693 4.468815 3.871741 4.921392 37 H 4.853927 3.498147 1.081906 2.231623 2.932369 38 H 6.198468 4.840971 2.722058 2.743032 2.165879 39 H 8.154147 6.877614 5.065592 4.656052 3.408263 40 H 6.955045 6.189607 5.905338 4.627026 3.408372 41 H 4.474719 3.767847 4.051190 2.664755 2.148400 42 H 2.696043 3.877726 6.077387 5.886262 7.077733 43 H 2.827424 3.535544 5.251627 5.441959 6.763466 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792940 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422445 13.664706 13.867068 12.855279 11.531043 33 H 9.583800 10.940109 11.499404 10.805017 9.430665 34 H 9.052908 10.331222 10.679703 9.821440 8.469797 35 H 11.375293 12.406153 12.285667 11.106943 9.949758 36 H 6.241181 7.312087 7.304073 6.218284 4.922219 37 H 2.891281 4.220264 5.258077 5.289257 4.299051 38 H 1.085378 2.133030 3.388587 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411272 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242187 9.398499 9.543308 8.561880 7.279282 43 H 7.726607 8.990426 9.393402 8.624182 7.300003 31 32 33 34 35 31 C 0.000000 32 H 15.221628 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066837 4.887653 3.509671 0.000000 35 H 13.497582 5.450189 6.993459 4.274080 0.000000 36 H 8.620240 6.651821 5.424934 4.526845 5.885050 37 H 6.589769 10.691277 7.325626 7.062671 10.222430 38 H 4.581574 12.432365 9.305499 8.990848 11.676721 39 H 2.669555 14.558573 11.661398 11.166398 13.400504 40 H 2.672983 13.189410 11.437179 10.318854 11.200029 41 H 4.599639 10.771124 8.995008 7.882089 9.040439 42 H 10.867488 4.587744 3.835098 4.497670 6.126800 43 H 10.771706 5.159826 2.782088 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589214 2.239259 0.000000 39 H 8.311667 4.673367 2.460142 0.000000 40 H 6.548536 6.312254 4.962924 4.304217 0.000000 41 H 4.119990 4.776196 4.300850 4.962620 2.486593 42 H 2.698282 7.054333 8.378192 10.311956 8.930680 43 H 3.401138 6.080755 7.637181 9.788825 9.188597 41 42 43 41 H 0.000000 42 H 6.579971 0.000000 43 H 6.825778 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406302 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747517836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298183624 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000050 -0.000029 0.000016 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3224 3196. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3362 2667. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 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 0.000000628 0.000000010 -0.000000098 2 9 -0.000000596 -0.000000456 0.000000242 3 9 -0.000000857 0.000000163 -0.000000114 4 8 0.000000148 0.000000147 -0.000000063 5 1 0.000000242 -0.000000064 0.000000024 6 7 -0.000000296 0.000000640 -0.000000273 7 7 -0.000000627 0.000000640 -0.000000275 8 7 -0.000000269 0.000000595 -0.000000257 9 7 0.000000181 -0.000000102 0.000000080 10 7 0.000000631 -0.000000591 0.000000304 11 6 -0.000000602 0.000000647 -0.000000315 12 6 -0.000000112 0.000000614 -0.000000325 13 6 -0.000000186 0.000000568 -0.000000272 14 6 -0.000000147 0.000000069 -0.000000044 15 6 -0.000000447 0.000000191 -0.000000029 16 6 -0.000000365 -0.000000193 0.000000124 17 6 -0.000000649 -0.000000363 0.000000154 18 6 -0.000000948 -0.000000266 0.000000174 19 6 -0.000000935 -0.000000167 0.000000212 20 6 -0.000000719 0.000000025 0.000000018 21 6 -0.000000080 0.000000124 -0.000000026 22 6 0.000000197 -0.000000009 -0.000000077 23 6 0.000000731 -0.000000117 0.000000068 24 6 0.000000487 -0.000000092 0.000000052 25 6 0.000000529 -0.000000215 0.000000088 26 6 0.000000857 -0.000000259 0.000000104 27 6 0.000000892 -0.000000353 0.000000145 28 6 0.000000578 -0.000000391 0.000000199 29 6 0.000000263 -0.000000433 0.000000161 30 6 0.000000220 -0.000000307 0.000000169 31 6 0.000000650 -0.000000550 0.000000151 32 1 -0.000000825 0.000000698 -0.000000302 33 1 0.000000178 0.000000590 -0.000000307 34 1 -0.000000124 -0.000000161 0.000000079 35 1 -0.000001162 -0.000000426 0.000000245 36 1 -0.000000318 0.000000088 -0.000000030 37 1 0.000001010 -0.000000177 0.000000049 38 1 0.000001096 -0.000000216 0.000000056 39 1 0.000001137 -0.000000379 0.000000139 40 1 0.000000039 -0.000000472 0.000000217 41 1 -0.000000016 -0.000000302 0.000000150 42 1 -0.000000423 0.000000595 -0.000000271 43 1 0.000000008 0.000000657 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 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 62 DE= 3.64D-11 DEPred=-3.76D-12 R=-9.68D+00 Trust test=-9.68D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 ITU= 0 0 Eigenvalues --- 0.00048 0.00228 0.00543 0.00612 0.00951 Eigenvalues --- 0.01195 0.01347 0.01516 0.01603 0.01797 Eigenvalues --- 0.01829 0.01882 0.01991 0.02026 0.02058 Eigenvalues --- 0.02064 0.02124 0.02125 0.02132 0.02168 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02234 Eigenvalues --- 0.02308 0.02352 0.02429 0.02452 0.02485 Eigenvalues --- 0.02563 0.03842 0.04650 0.05343 0.05525 Eigenvalues --- 0.05756 0.06138 0.06449 0.07309 0.07526 Eigenvalues --- 0.08203 0.08289 0.09337 0.12605 0.14075 Eigenvalues --- 0.15209 0.15760 0.15834 0.15921 0.15991 Eigenvalues --- 0.16001 0.16010 0.16021 0.16045 0.16173 Eigenvalues --- 0.16240 0.16458 0.19477 0.21980 0.22064 Eigenvalues --- 0.22947 0.23217 0.23325 0.23627 0.23743 Eigenvalues --- 0.23998 0.24510 0.24812 0.24933 0.24972 Eigenvalues --- 0.25016 0.25103 0.25862 0.26092 0.26523 Eigenvalues --- 0.27589 0.30851 0.32581 0.34080 0.34403 Eigenvalues --- 0.34791 0.34928 0.35003 0.35273 0.35291 Eigenvalues --- 0.35316 0.35414 0.35518 0.35531 0.35826 Eigenvalues --- 0.36039 0.36203 0.36648 0.37594 0.40101 Eigenvalues --- 0.40748 0.41302 0.41720 0.42180 0.42359 Eigenvalues --- 0.42811 0.43905 0.44721 0.45309 0.45500 Eigenvalues --- 0.45700 0.46295 0.46598 0.47025 0.48517 Eigenvalues --- 0.49333 0.50337 0.51611 0.52316 0.53077 Eigenvalues --- 0.54219 0.54456 0.54821 0.56219 0.58227 Eigenvalues --- 0.60233 0.67671 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.35769682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24620 0.75380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 -0.00000 0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 -0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 0.00000 2.53043 R14 2.53826 -0.00000 -0.00000 0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 -0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 0.00000 2.78433 R23 2.64057 0.00000 0.00000 -0.00000 0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 0.00000 2.62508 R26 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R28 2.59842 0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 -0.00000 -0.00000 0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R33 2.64033 0.00000 -0.00000 0.00000 -0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 -0.00000 -0.00000 0.00000 -0.00000 2.77747 R36 2.64912 0.00000 -0.00000 0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 -0.00000 0.00000 -0.00000 2.65025 R38 2.62023 -0.00000 0.00000 -0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 -0.00000 0.00000 -0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 -0.00000 0.00000 2.05045 R42 2.64970 -0.00000 0.00000 -0.00000 0.00000 2.64970 R43 2.70240 -0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R46 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 -0.00000 0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 -0.00000 0.00000 -0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 -0.00000 1.95760 A9 2.01270 0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 -0.00000 0.00000 1.92563 A13 2.21845 -0.00000 -0.00000 0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 -0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 0.00000 -0.00000 0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 0.00000 1.91777 A21 1.82901 0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 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0.08104 D59 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D60 -0.06171 0.00000 0.00000 -0.00000 0.00000 -0.06171 D61 0.07475 0.00000 0.00000 -0.00000 0.00000 0.07475 D62 -3.12689 0.00000 0.00000 -0.00000 0.00000 -3.12689 D63 -3.10667 -0.00000 -0.00000 0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 -0.00000 0.00000 -0.00000 0.09891 D65 0.09569 -0.00000 -0.00000 0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 -0.00000 0.00000 -0.00000 -2.98192 D67 -0.04125 0.00000 0.00000 -0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 -0.00000 0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D75 0.00952 -0.00000 0.00000 -0.00000 0.00000 0.00952 D76 3.13319 -0.00000 -0.00000 -0.00000 -0.00000 3.13319 D77 -3.11038 0.00000 0.00000 0.00000 0.00000 -3.11037 D78 0.01330 0.00000 0.00000 -0.00000 0.00000 0.01330 D79 -2.96915 0.00000 0.00004 -0.00000 0.00004 -2.96911 D80 0.17051 0.00000 0.00004 -0.00000 0.00004 0.17055 D81 0.19120 0.00000 0.00005 0.00000 0.00005 0.19125 D82 -2.95232 0.00000 0.00005 0.00000 0.00005 -2.95227 D83 -3.13655 -0.00000 0.00000 -0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00000 0.00000 0.02006 D85 0.00698 -0.00000 0.00000 -0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D87 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D88 -0.00303 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 -0.00000 0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 -0.00000 0.00000 -0.00000 3.12440 D94 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D103 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.504462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189119 5.321930 7.766812 2 9 0 -0.087925 7.408643 1.301274 3 9 0 3.020213 10.138243 4.855004 4 8 0 2.704739 5.902208 5.079788 5 1 0 1.752292 5.741559 5.042743 6 7 0 4.798118 6.207619 1.522617 7 7 0 4.794987 8.213660 2.572099 8 7 0 4.682141 7.206798 3.466499 9 7 0 1.889310 7.703743 8.785134 10 7 0 -0.107489 9.176166 15.968990 11 6 0 4.864964 7.562125 1.426299 12 6 0 4.673276 6.022848 2.822132 13 6 0 4.423031 7.484390 4.853059 14 6 0 2.922408 7.294601 5.179660 15 6 0 2.067508 8.088962 4.134094 16 6 0 1.310873 7.388521 3.191004 17 6 0 0.635109 8.094740 2.203942 18 6 0 0.636069 9.495113 2.176888 19 6 0 1.424509 10.148742 3.094397 20 6 0 2.149269 9.478702 4.037127 21 6 0 2.568818 7.821738 6.509327 22 6 0 2.207622 7.097618 7.634334 23 6 0 1.755045 5.482067 9.397813 24 6 0 1.646193 6.824173 9.770737 25 6 0 1.277056 7.307333 11.108846 26 6 0 1.214542 6.443261 12.210966 27 6 0 0.858128 6.919925 13.463295 28 6 0 0.560222 8.279592 13.629671 29 6 0 0.625498 9.153722 12.535282 30 6 0 0.982385 8.666777 11.287615 31 6 0 0.192113 8.774840 14.919732 32 1 0 4.975691 8.083851 0.485816 33 1 0 4.574565 5.080376 3.339561 34 1 0 1.290685 6.305722 3.159415 35 1 0 -0.025015 10.009492 1.480491 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580247 4.606228 10.008446 38 1 0 1.457884 5.391133 12.102078 39 1 0 0.812901 6.249766 14.315459 40 1 0 0.394913 10.205398 12.670908 41 1 0 1.036590 9.332360 10.432783 42 1 0 4.726211 8.511166 5.046798 43 1 0 4.998232 6.801700 5.483754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165367 0.000000 3 F 5.689132 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490453 4.579706 0.966610 0.000000 6 N 6.825049 5.036354 5.451197 4.138717 4.678200 7 N 6.491355 5.109391 3.473543 4.000057 4.633936 8 N 5.316068 5.242372 3.644629 2.866143 3.635311 9 N 2.607662 7.746270 4.759375 4.200005 4.227816 10 N 9.349079 14.773843 11.585716 11.713333 11.603370 11 C 7.237453 4.956844 4.668566 4.557399 5.107040 12 C 5.577830 5.186758 4.878695 2.997783 3.679998 13 C 4.261051 5.741919 3.001806 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568139 3.624030 2.372111 2.466231 2.536791 16 C 5.097071 2.351196 3.640290 2.778398 2.517196 17 C 6.406945 1.344737 4.110079 4.166660 3.852838 18 C 7.146654 2.375758 3.642810 5.061145 4.852654 19 C 6.761228 3.607062 2.376156 4.859405 4.829779 20 C 5.584881 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861122 2.882141 2.397218 2.672962 22 C 1.780719 6.743435 4.198855 2.863885 2.960163 23 C 1.695355 8.524212 6.627046 4.441146 4.362795 24 C 2.562659 8.664905 6.085674 4.896483 4.851519 25 C 3.992853 9.902621 7.082597 6.353124 6.282921 26 C 4.685904 11.029496 8.427546 7.305281 7.222533 27 C 6.064243 12.208547 9.441126 8.644588 8.549489 28 C 6.765662 12.376107 9.300587 9.129699 9.033159 29 C 6.313940 11.391102 8.104974 8.395235 8.309672 30 C 5.004024 10.122029 6.906260 7.010453 6.938881 31 C 8.189926 13.689680 10.543044 10.554137 10.449395 32 H 8.270798 5.173112 5.209052 5.569683 6.053282 33 H 5.034804 5.595914 5.504053 2.683290 3.362025 34 H 4.796159 2.563140 4.533708 2.418720 2.019477 35 H 8.148218 2.607775 4.547233 6.105430 5.836413 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297913 7.696406 5.218785 5.096742 38 H 4.397048 11.095821 8.803182 7.150413 7.074156 39 H 6.755711 13.096698 10.463875 9.433846 9.334023 40 H 7.149656 11.718513 8.245305 9.026507 8.941881 41 H 4.951694 9.399451 5.974599 6.572916 6.516028 42 H 4.899647 6.198420 2.365289 3.300621 4.063857 43 H 3.910650 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542682 14.298160 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453812 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122361 14 C 4.251327 3.339251 2.457497 3.772814 11.363547 15 C 4.220840 3.145556 2.839050 4.670366 12.082111 16 C 4.042143 3.633586 3.387384 5.632782 12.980152 17 C 4.621263 4.177830 4.331392 6.711034 13.827418 18 C 5.344000 4.369773 4.823917 6.960497 13.815813 19 C 5.420717 3.921410 4.405185 6.211163 13.001849 20 C 4.902972 3.278179 3.450014 5.075591 12.147175 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896438 23 C 8.473809 7.955704 6.835428 2.308516 7.765035 24 C 8.851342 7.979096 7.007625 1.343192 6.857522 25 C 10.271466 9.277570 8.367208 2.435494 5.387997 26 C 11.275565 10.433680 9.437847 3.712204 4.831074 27 C 12.594073 11.652929 10.707068 4.854163 3.507357 28 C 12.993598 11.840924 11.019581 5.056443 2.592701 29 C 12.139566 10.841280 10.123719 4.214649 3.511144 30 C 10.768586 9.523731 8.774371 2.830611 4.833486 31 C 14.397520 13.189595 12.401438 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332807 33 H 2.149870 3.233428 2.132923 6.614145 14.078339 34 H 3.871798 4.033026 3.522529 5.827652 13.201499 35 H 6.141548 5.258235 5.827232 7.895500 14.512679 36 H 6.190497 4.679799 4.163273 2.552632 9.714517 37 H 9.215663 8.868336 7.692970 3.344640 7.698109 38 H 11.124244 10.484437 9.394983 4.066499 5.632928 39 H 13.399273 12.554696 11.557978 5.818694 3.484983 40 H 12.635459 11.194356 10.587401 4.857030 3.491286 41 H 10.163865 8.784497 8.144763 2.468658 5.655343 42 H 4.210860 2.493466 2.049552 4.761837 11.962490 43 H 4.010435 3.242326 2.081667 4.623655 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647860 3.529468 2.561371 1.397330 17 C 4.333599 4.580577 4.662478 3.837559 2.403598 18 C 4.709924 5.363954 5.054303 4.368780 2.803022 19 C 4.616262 5.258480 4.379817 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512882 3.576747 2.564204 3.640614 23 C 8.805867 7.214437 5.637574 4.737175 5.882200 24 C 8.974114 7.621580 5.685972 4.788321 5.792145 25 C 10.329072 9.047311 7.004525 6.153258 7.062784 26 C 11.440564 10.014480 8.094267 7.285661 8.286842 27 C 12.702615 11.339949 9.336130 8.545188 9.479622 28 C 12.960241 11.781893 9.621983 8.829089 9.616352 29 C 11.996489 10.978714 8.730662 7.926998 8.590289 30 C 10.655526 9.606114 7.391859 6.553904 7.258389 31 C 14.331049 13.191142 10.995628 10.223239 10.968935 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319395 3.996024 34 H 4.166259 3.411114 3.750904 2.778811 2.175637 35 H 5.468495 6.306129 6.126619 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194514 2.681608 37 H 9.652976 7.950897 6.553111 5.687348 6.846523 38 H 11.414626 9.841505 8.106917 7.327202 8.434376 39 H 13.574680 12.126440 10.202663 9.434220 10.421942 40 H 12.385858 11.523736 9.205888 8.424948 8.952880 41 H 9.945197 9.060926 6.783531 5.941723 6.502485 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542242 5.740750 6.164533 5.525726 4.314263 23 C 6.508174 7.735121 8.336570 7.849851 6.698169 24 C 6.612399 7.739058 8.113003 7.461596 6.338288 25 C 7.918330 8.962668 9.218303 8.504513 7.448813 26 C 9.069868 10.158920 10.503864 9.843095 8.769223 27 C 10.292935 11.322674 11.578595 10.874745 9.852260 28 C 10.503487 11.427470 11.517355 10.734650 9.796930 29 C 9.534212 10.385476 10.364023 9.526740 8.639799 30 C 8.203471 9.108289 9.154857 8.337896 7.388533 31 C 11.863244 12.741668 12.770903 11.968498 11.079575 32 H 4.607865 4.668268 4.866591 4.866145 4.748271 33 H 4.000161 5.088746 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972335 4.909151 4.903749 3.932204 2.700012 37 H 7.368259 8.600773 9.280408 8.862720 7.727966 38 H 9.133368 10.293666 10.771603 10.186966 9.068058 39 H 11.193669 12.252525 12.566162 11.894886 10.856151 40 H 9.931885 10.680353 10.520794 9.631865 8.840137 41 H 7.503139 8.331069 8.267206 7.393840 6.493373 42 H 4.045841 4.999235 5.092523 4.170702 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020212 4.728632 3.021567 2.507217 1.401855 27 C 7.217853 5.985774 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211752 4.264850 2.795299 29 C 6.470147 5.545265 4.959902 3.756504 2.422478 30 C 5.105183 4.160520 3.782952 2.477245 1.402454 31 C 8.791589 7.742892 6.616396 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646020 5.302524 6.694287 7.278477 8.728957 34 H 3.892793 4.636030 6.309647 6.641142 8.012294 35 H 6.066583 7.164737 9.292480 9.037001 10.084754 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932366 38 H 6.198458 4.840965 2.722062 2.743030 2.165879 39 H 8.154142 6.877611 5.065593 4.656051 3.408263 40 H 6.955054 6.189611 5.905333 4.627026 3.408372 41 H 4.474730 3.767852 4.051185 2.664756 2.148400 42 H 2.696043 3.877725 6.077385 5.886260 7.077733 43 H 2.827425 3.535543 5.251624 5.441957 6.763465 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422437 13.664700 13.867069 12.855288 11.531052 33 H 9.583791 10.940102 11.499404 10.805024 9.430672 34 H 9.052917 10.331229 10.679700 9.821428 8.469785 35 H 11.375307 12.406166 12.285668 11.106931 9.949744 36 H 6.241175 7.312083 7.304076 6.218293 4.922228 37 H 2.891285 4.220264 5.258072 5.289248 4.299043 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242170 9.398486 9.543312 8.561899 7.279302 43 H 7.726589 8.990412 9.393404 8.624201 7.300022 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887653 3.509671 0.000000 35 H 13.497582 5.450186 6.993458 4.274080 0.000000 36 H 8.620243 6.651821 5.424935 4.526844 5.885049 37 H 6.589763 10.691277 7.325625 7.062674 10.222434 38 H 4.581574 12.432347 9.305481 8.990865 11.676744 39 H 2.669555 14.558561 11.661386 11.166410 13.400524 40 H 2.672982 13.189426 11.437192 10.318836 11.200007 41 H 4.599639 10.771140 8.995023 7.882067 9.040412 42 H 10.867493 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782088 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589201 2.239273 0.000000 39 H 8.311660 4.673371 2.460143 0.000000 40 H 6.548550 6.312244 4.962924 4.304217 0.000000 41 H 4.120007 4.776186 4.300850 4.962620 2.486593 42 H 2.698283 7.054331 8.378159 10.311935 8.930712 43 H 3.401139 6.080753 7.637144 9.788801 9.188627 41 42 43 41 H 0.000000 42 H 6.580008 0.000000 43 H 6.825814 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406303 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747800560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298466110 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000037 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2138 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 785. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 3180 1048. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000000005 -0.000000013 2 9 -0.000000593 -0.000000466 0.000000235 3 9 -0.000000783 0.000000226 -0.000000048 4 8 0.000000179 0.000000149 -0.000000075 5 1 0.000000200 -0.000000083 0.000000028 6 7 -0.000000280 0.000000645 -0.000000317 7 7 -0.000000628 0.000000622 -0.000000279 8 7 -0.000000294 0.000000616 -0.000000285 9 7 0.000000182 -0.000000052 0.000000033 10 7 0.000000648 -0.000000599 0.000000272 11 6 -0.000000602 0.000000660 -0.000000294 12 6 -0.000000100 0.000000616 -0.000000295 13 6 -0.000000218 0.000000540 -0.000000247 14 6 -0.000000116 0.000000220 -0.000000118 15 6 -0.000000430 -0.000000019 0.000000005 16 6 -0.000000345 -0.000000152 0.000000126 17 6 -0.000000619 -0.000000269 0.000000187 18 6 -0.000000951 -0.000000283 0.000000193 19 6 -0.000001022 -0.000000155 0.000000087 20 6 -0.000000767 -0.000000006 0.000000005 21 6 -0.000000090 0.000000089 -0.000000070 22 6 0.000000185 -0.000000011 0.000000011 23 6 0.000000753 -0.000000126 0.000000025 24 6 0.000000487 -0.000000177 0.000000054 25 6 0.000000529 -0.000000251 0.000000110 26 6 0.000000847 -0.000000272 0.000000077 27 6 0.000000877 -0.000000376 0.000000126 28 6 0.000000585 -0.000000424 0.000000201 29 6 0.000000276 -0.000000388 0.000000188 30 6 0.000000252 -0.000000313 0.000000125 31 6 0.000000617 -0.000000520 0.000000236 32 1 -0.000000825 0.000000695 -0.000000308 33 1 0.000000172 0.000000581 -0.000000294 34 1 -0.000000128 -0.000000157 0.000000083 35 1 -0.000001145 -0.000000448 0.000000274 36 1 -0.000000327 0.000000106 -0.000000028 37 1 0.000001022 -0.000000144 0.000000025 38 1 0.000001067 -0.000000202 0.000000056 39 1 0.000001121 -0.000000382 0.000000141 40 1 0.000000049 -0.000000446 0.000000222 41 1 0.000000000 -0.000000285 0.000000139 42 1 -0.000000416 0.000000592 -0.000000275 43 1 0.000000024 0.000000652 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000425 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 0.000000010 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 63 DE= -1.27D-11 DEPred=-1.50D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= -1 0 0 Eigenvalues --- 0.00056 0.00232 0.00550 0.00604 0.00944 Eigenvalues --- 0.01187 0.01347 0.01514 0.01604 0.01797 Eigenvalues --- 0.01829 0.01881 0.01982 0.02024 0.02058 Eigenvalues --- 0.02064 0.02124 0.02126 0.02133 0.02168 Eigenvalues --- 0.02169 0.02190 0.02195 0.02202 0.02230 Eigenvalues --- 0.02309 0.02352 0.02427 0.02451 0.02485 Eigenvalues --- 0.02567 0.03834 0.04653 0.05340 0.05524 Eigenvalues --- 0.05751 0.06126 0.06451 0.07297 0.07506 Eigenvalues --- 0.08204 0.08289 0.09340 0.12608 0.14067 Eigenvalues --- 0.15074 0.15738 0.15812 0.15925 0.15991 Eigenvalues --- 0.16000 0.16010 0.16020 0.16041 0.16168 Eigenvalues --- 0.16226 0.16419 0.19470 0.21925 0.22042 Eigenvalues --- 0.22955 0.23234 0.23328 0.23643 0.23749 Eigenvalues --- 0.23996 0.24494 0.24799 0.24927 0.24971 Eigenvalues --- 0.25021 0.25098 0.25856 0.26055 0.26528 Eigenvalues --- 0.27568 0.30848 0.32598 0.34070 0.34398 Eigenvalues --- 0.34783 0.34924 0.35001 0.35274 0.35290 Eigenvalues --- 0.35315 0.35412 0.35516 0.35532 0.35822 Eigenvalues --- 0.36039 0.36192 0.36666 0.37581 0.40166 Eigenvalues --- 0.40654 0.41301 0.41717 0.42142 0.42360 Eigenvalues --- 0.42692 0.43897 0.44694 0.45300 0.45498 Eigenvalues --- 0.45673 0.46265 0.46593 0.47039 0.48469 Eigenvalues --- 0.49342 0.50338 0.51612 0.52322 0.53096 Eigenvalues --- 0.54137 0.54430 0.54856 0.56224 0.58209 Eigenvalues --- 0.60259 0.67759 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.58446459D-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: 0.76707 0.23293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 0.00000 -0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 -0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 -0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 0.00000 -0.00000 0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 -0.00000 0.00000 0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04451 -0.00000 -0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 -0.00000 0.00000 2.65025 R38 2.62023 0.00000 -0.00000 0.00000 -0.00000 2.62023 R39 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R40 2.64907 0.00000 -0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 -0.00000 0.00000 2.70240 R44 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 -0.00000 0.00000 0.00000 1.78357 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 -0.00000 0.00000 -0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A13 2.21845 -0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 -0.00000 -0.00000 0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 0.00000 0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A19 1.88803 -0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 0.00000 -0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 0.00000 -0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.08104 D59 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D60 -0.06171 -0.00000 -0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 -0.00000 -0.00000 0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 -0.00000 0.00000 -0.00000 -3.12689 D63 -3.10667 -0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 0.00000 -0.00000 0.00000 0.00000 -0.04125 D68 3.03329 -0.00000 -0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 0.00000 -0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 -0.00000 -0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 -0.00000 0.00000 -0.00000 0.07555 D72 -3.12457 -0.00000 -0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 -0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 -0.00000 0.00000 -0.00000 0.01024 D75 0.00952 0.00000 -0.00000 0.00000 -0.00000 0.00952 D76 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 -0.00000 -0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 -0.00000 -0.00000 0.00000 -0.00000 0.01330 D79 -2.96911 -0.00000 -0.00001 0.00000 -0.00001 -2.96912 D80 0.17055 -0.00000 -0.00001 0.00000 -0.00001 0.17054 D81 0.19125 -0.00000 -0.00001 0.00000 -0.00001 0.19124 D82 -2.95227 -0.00000 -0.00001 0.00000 -0.00001 -2.95228 D83 -3.13654 0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D84 0.02006 -0.00000 -0.00000 0.00000 -0.00000 0.02006 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 -3.11960 -0.00000 -0.00000 0.00000 -0.00000 -3.11960 D87 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D88 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 -0.00000 -0.00000 0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 -0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.151331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189121 5.321930 7.766812 2 9 0 -0.087926 7.408637 1.301275 3 9 0 3.020209 10.138244 4.855003 4 8 0 2.704743 5.902208 5.079789 5 1 0 1.752296 5.741557 5.042743 6 7 0 4.798121 6.207622 1.522617 7 7 0 4.794985 8.213663 2.572098 8 7 0 4.682142 7.206802 3.466499 9 7 0 1.889310 7.703743 8.785134 10 7 0 -0.107487 9.176168 15.968990 11 6 0 4.864964 7.562128 1.426298 12 6 0 4.673279 6.022851 2.822132 13 6 0 4.423031 7.484393 4.853059 14 6 0 2.922409 7.294601 5.179660 15 6 0 2.067507 8.088960 4.134094 16 6 0 1.310873 7.388518 3.191005 17 6 0 0.635107 8.094736 2.203943 18 6 0 0.636064 9.495108 2.176889 19 6 0 1.424504 10.148740 3.094398 20 6 0 2.149266 9.478701 4.037127 21 6 0 2.568818 7.821738 6.509327 22 6 0 2.207623 7.097618 7.634334 23 6 0 1.755045 5.482067 9.397813 24 6 0 1.646193 6.824173 9.770737 25 6 0 1.277056 7.307332 11.108845 26 6 0 1.214529 6.443259 12.210964 27 6 0 0.858116 6.919923 13.463292 28 6 0 0.560223 8.279592 13.629671 29 6 0 0.625510 9.153724 12.535283 30 6 0 0.982397 8.666779 11.287616 31 6 0 0.192114 8.774842 14.919732 32 1 0 4.975690 8.083854 0.485815 33 1 0 4.574570 5.080379 3.339561 34 1 0 1.290687 6.305719 3.159416 35 1 0 -0.025021 10.009486 1.480492 36 1 0 2.581954 8.898449 6.638309 37 1 0 1.580249 4.606227 10.008446 38 1 0 1.457861 5.391129 12.102074 39 1 0 0.812880 6.249763 14.315454 40 1 0 0.394935 10.205402 12.670911 41 1 0 1.036610 9.332364 10.432787 42 1 0 4.726209 8.511170 5.046797 43 1 0 4.998234 6.801704 5.483754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165365 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790601 4.490452 4.579706 0.966610 0.000000 6 N 6.825050 5.036356 5.451197 4.138717 4.678200 7 N 6.491356 5.109391 3.473542 4.000056 4.633935 8 N 5.316069 5.242373 3.644629 2.866143 3.635311 9 N 2.607661 7.746269 4.759375 4.200005 4.227816 10 N 9.349079 14.773842 11.585714 11.713333 11.603371 11 C 7.237454 4.956845 4.668566 4.557399 5.107040 12 C 5.577831 5.186760 4.878695 2.997783 3.679998 13 C 4.261052 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568138 3.624030 2.372111 2.466231 2.536790 16 C 5.097069 2.351196 3.640289 2.778398 2.517195 17 C 6.406943 1.344737 4.110079 4.166660 3.852837 18 C 7.146652 2.375758 3.642810 5.061145 4.852653 19 C 6.761227 3.607062 2.376156 4.859405 4.829779 20 C 5.584880 4.095739 1.364720 3.766563 3.890385 21 C 2.823912 5.861121 2.882141 2.397218 2.672963 22 C 1.780719 6.743434 4.198855 2.863885 2.960163 23 C 1.695355 8.524209 6.627046 4.441146 4.362794 24 C 2.562659 8.664903 6.085674 4.896483 4.851519 25 C 3.992853 9.902619 7.082597 6.353125 6.282921 26 C 4.685904 11.029490 8.427547 7.305281 7.222532 27 C 6.064243 12.208542 9.441127 8.644588 8.549488 28 C 6.765662 12.376106 9.300586 9.129699 9.033160 29 C 6.313941 11.391104 8.104971 8.395235 8.309675 30 C 5.004025 10.122031 6.906258 7.010453 6.938884 31 C 8.189927 13.689678 10.543043 10.554137 10.449396 32 H 8.270799 5.173113 5.209052 5.569683 6.053281 33 H 5.034805 5.595915 5.504053 2.683291 3.362025 34 H 4.796157 2.563140 4.533708 2.418720 2.019476 35 H 8.148216 2.607775 4.547233 6.105430 5.836413 36 H 3.770852 6.150750 2.215703 3.379575 3.633198 37 H 2.430613 9.297910 7.696406 5.218785 5.096742 38 H 4.397048 11.095813 8.803185 7.150414 7.074153 39 H 6.755711 13.096690 10.463877 9.433847 9.334021 40 H 7.149657 11.718518 8.245301 9.026507 8.941884 41 H 4.951695 9.399457 5.974594 6.572916 6.516032 42 H 4.899649 6.198420 2.365289 3.300621 4.063857 43 H 3.910653 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027830 0.000000 10 N 15.542681 14.298160 13.532599 7.600199 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453811 12 C 1.318508 2.208390 1.347971 6.792148 14.340119 13 C 3.586457 2.423420 1.437618 4.682849 12.122361 14 C 4.251327 3.339251 2.457497 3.772814 11.363547 15 C 4.220841 3.145556 2.839050 4.670365 12.082110 16 C 4.042144 3.633586 3.387384 5.632781 12.980152 17 C 4.621264 4.177830 4.331392 6.711033 13.827417 18 C 5.344001 4.369773 4.823918 6.960496 13.815811 19 C 5.420718 3.921410 4.405185 6.211162 13.001847 20 C 4.902973 3.278179 3.450015 5.075591 12.147174 21 C 5.695826 4.539956 3.755408 2.378014 9.923826 22 C 6.697451 5.793637 4.848300 1.339048 8.896437 23 C 8.473810 7.955705 6.835429 2.308516 7.765036 24 C 8.851343 7.979097 7.007625 1.343192 6.857522 25 C 10.271467 9.277571 8.367209 2.435494 5.387997 26 C 11.275567 10.433683 9.437850 3.712205 4.831074 27 C 12.594075 11.652932 10.707070 4.854163 3.507357 28 C 12.993598 11.840923 11.019581 5.056443 2.592701 29 C 12.139564 10.841278 10.123716 4.214648 3.511144 30 C 10.768584 9.523728 8.774368 2.830610 4.833486 31 C 14.397520 13.189594 12.401437 6.454535 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332806 33 H 2.149870 3.233428 2.132923 6.614145 14.078339 34 H 3.871799 4.033026 3.522530 5.827651 13.201498 35 H 6.141550 5.258236 5.827233 7.895499 14.512677 36 H 6.190497 4.679798 4.163273 2.552632 9.714516 37 H 9.215664 8.868337 7.692971 3.344640 7.698110 38 H 11.124249 10.484443 9.394989 4.066501 5.632928 39 H 13.399276 12.554700 11.557982 5.818695 3.484983 40 H 12.635456 11.194351 10.587396 4.857028 3.491286 41 H 10.163862 8.784492 8.144758 2.468656 5.655343 42 H 4.210860 2.493466 2.049552 4.761838 11.962489 43 H 4.010435 3.242326 2.081667 4.623655 11.901539 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574927 2.535923 1.566867 0.000000 16 C 3.971888 3.647861 3.529468 2.561371 1.397330 17 C 4.333600 4.580578 4.662478 3.837559 2.403598 18 C 4.709925 5.363955 5.054303 4.368780 2.803022 19 C 4.616262 5.258481 4.379817 3.839029 2.395227 20 C 4.226664 4.448567 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512883 3.576748 2.564204 3.640614 23 C 8.805867 7.214438 5.637575 4.737176 5.882199 24 C 8.974114 7.621580 5.685973 4.788321 5.792144 25 C 10.329072 9.047312 7.004526 6.153258 7.062783 26 C 11.440566 10.014483 8.094271 7.285662 8.286841 27 C 12.702617 11.339952 9.336133 8.545189 9.479621 28 C 12.960241 11.781893 9.621983 8.829089 9.616351 29 C 11.996487 10.978712 8.730659 7.926996 8.590288 30 C 10.655523 9.606112 7.391856 6.553903 7.258389 31 C 14.331049 13.191142 10.995628 10.223239 10.968934 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079691 2.844807 3.319395 3.996025 34 H 4.166260 3.411115 3.750904 2.778811 2.175637 35 H 5.468496 6.306130 6.126619 5.453603 3.886991 36 H 5.844908 5.215929 2.928522 2.194514 2.681608 37 H 9.652977 7.950898 6.553112 5.687347 6.846522 38 H 11.414630 9.841510 8.106924 7.327204 8.434374 39 H 13.574684 12.126444 10.202668 9.434221 10.421940 40 H 12.385854 11.523733 9.205882 8.424947 8.952880 41 H 9.945193 9.060922 6.783525 5.941721 6.502486 42 H 3.745390 3.338213 1.087990 2.179768 2.842532 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575103 4.727589 5.030479 4.287905 3.005549 22 C 4.542241 5.740748 6.164532 5.525725 4.314263 23 C 6.508173 7.735119 8.336568 7.849850 6.698168 24 C 6.612397 7.739057 8.113001 7.461595 6.338288 25 C 7.918329 8.962666 9.218301 8.504511 7.448812 26 C 9.069865 10.158916 10.503859 9.843092 8.769222 27 C 10.292932 11.322670 11.578591 10.874743 9.852259 28 C 10.503486 11.427468 11.517353 10.734648 9.796929 29 C 9.534213 10.385477 10.364023 9.526740 8.639798 30 C 8.203472 9.108291 9.154858 8.337895 7.388532 31 C 11.863243 12.741667 12.770901 11.968497 11.079574 32 H 4.607866 4.668269 4.866592 4.866146 4.748271 33 H 4.000162 5.088747 6.029384 5.972546 5.070891 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150678 1.089306 2.173754 3.397887 36 H 3.972335 4.909152 4.903749 3.932204 2.700012 37 H 7.368257 8.600770 9.280405 8.862718 7.727964 38 H 9.133363 10.293659 10.771597 10.186963 9.068058 39 H 11.193665 12.252520 12.566157 11.894882 10.856150 40 H 9.931888 10.680356 10.520796 9.631866 8.840136 41 H 7.503143 8.331074 8.267210 7.393841 6.493372 42 H 4.045841 4.999235 5.092523 4.170702 2.931925 43 H 4.381516 5.609453 6.100681 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547096 1.469775 0.000000 26 C 6.020213 4.728632 3.021567 2.507217 1.401855 27 C 7.217853 5.985775 4.404547 3.776929 2.422605 28 C 7.412380 6.328906 5.211753 4.264850 2.795300 29 C 6.470146 5.545265 4.959903 3.756504 2.422478 30 C 5.105181 4.160519 3.782953 2.477245 1.402454 31 C 8.791589 7.742892 6.616397 5.694875 4.225345 32 H 6.491874 7.728918 9.826777 9.943949 11.275267 33 H 4.646021 5.302524 6.694288 7.278477 8.728957 34 H 3.892793 4.636029 6.309646 6.641140 8.012293 35 H 6.066582 7.164736 9.292477 9.036998 10.084752 36 H 1.084488 2.091693 4.468815 3.871740 4.921392 37 H 4.853928 3.498147 1.081907 2.231622 2.932367 38 H 6.198460 4.840966 2.722061 2.743031 2.165879 39 H 8.154143 6.877611 5.065593 4.656051 3.408263 40 H 6.955052 6.189610 5.905334 4.627026 3.408372 41 H 4.474728 3.767851 4.051186 2.664756 2.148400 42 H 2.696043 3.877726 6.077386 5.886262 7.077734 43 H 2.827425 3.535544 5.251626 5.441958 6.763466 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792624 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422439 13.664701 13.867069 12.855286 11.531049 33 H 9.583794 10.940104 11.499404 10.805023 9.430671 34 H 9.052913 10.331226 10.679700 9.821430 8.469787 35 H 11.375302 12.406161 12.285666 11.106931 9.949746 36 H 6.241177 7.312084 7.304075 6.218291 4.922226 37 H 2.891284 4.220264 5.258073 5.289250 4.299045 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877951 40 H 3.877758 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242175 9.398490 9.543312 8.561895 7.279298 43 H 7.726594 8.990416 9.393405 8.624197 7.300018 31 32 33 34 35 31 C 0.000000 32 H 15.221630 0.000000 33 H 12.921119 4.162407 0.000000 34 H 12.066833 4.887653 3.509673 0.000000 35 H 13.497580 5.450188 6.993459 4.274080 0.000000 36 H 8.620242 6.651821 5.424935 4.526844 5.885049 37 H 6.589765 10.691277 7.325626 7.062672 10.222431 38 H 4.581574 12.432352 9.305486 8.990860 11.676736 39 H 2.669555 14.558564 11.661389 11.166406 13.400517 40 H 2.672982 13.189422 11.437190 10.318839 11.200010 41 H 4.599639 10.771136 8.995020 7.882072 9.040416 42 H 10.867492 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782088 4.403914 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589204 2.239270 0.000000 39 H 8.311661 4.673370 2.460143 0.000000 40 H 6.548547 6.312246 4.962924 4.304217 0.000000 41 H 4.120003 4.776189 4.300850 4.962620 2.486593 42 H 2.698283 7.054333 8.378168 10.311941 8.930704 43 H 3.401139 6.080755 7.637154 9.788808 9.188620 41 42 43 41 H 0.000000 42 H 6.579999 0.000000 43 H 6.825806 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406302 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747951523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298617147 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1949 714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3295 220. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 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 0.000000605 0.000000002 -0.000000019 2 9 -0.000000584 -0.000000456 0.000000246 3 9 -0.000000832 0.000000195 -0.000000096 4 8 0.000000176 0.000000130 -0.000000078 5 1 0.000000223 -0.000000063 0.000000028 6 7 -0.000000288 0.000000648 -0.000000294 7 7 -0.000000618 0.000000650 -0.000000281 8 7 -0.000000301 0.000000589 -0.000000281 9 7 0.000000172 -0.000000114 0.000000073 10 7 0.000000642 -0.000000598 0.000000277 11 6 -0.000000604 0.000000659 -0.000000312 12 6 -0.000000100 0.000000606 -0.000000295 13 6 -0.000000190 0.000000531 -0.000000256 14 6 -0.000000141 0.000000144 -0.000000074 15 6 -0.000000406 0.000000043 0.000000031 16 6 -0.000000379 -0.000000178 0.000000075 17 6 -0.000000659 -0.000000351 0.000000156 18 6 -0.000000973 -0.000000313 0.000000163 19 6 -0.000000961 -0.000000064 0.000000156 20 6 -0.000000708 0.000000044 0.000000048 21 6 -0.000000100 0.000000103 -0.000000017 22 6 0.000000200 -0.000000006 -0.000000034 23 6 0.000000751 -0.000000079 0.000000022 24 6 0.000000490 -0.000000138 0.000000053 25 6 0.000000534 -0.000000231 0.000000075 26 6 0.000000854 -0.000000254 0.000000072 27 6 0.000000889 -0.000000378 0.000000139 28 6 0.000000593 -0.000000427 0.000000165 29 6 0.000000271 -0.000000400 0.000000151 30 6 0.000000239 -0.000000331 0.000000151 31 6 0.000000617 -0.000000517 0.000000249 32 1 -0.000000825 0.000000701 -0.000000309 33 1 0.000000170 0.000000582 -0.000000293 34 1 -0.000000126 -0.000000167 0.000000083 35 1 -0.000001164 -0.000000428 0.000000247 36 1 -0.000000326 0.000000097 -0.000000036 37 1 0.000001020 -0.000000153 0.000000028 38 1 0.000001077 -0.000000205 0.000000063 39 1 0.000001129 -0.000000376 0.000000143 40 1 0.000000042 -0.000000459 0.000000225 41 1 -0.000000010 -0.000000295 0.000000153 42 1 -0.000000416 0.000000603 -0.000000274 43 1 0.000000014 0.000000656 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000014 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 64 DE= -1.50D-11 DEPred=-1.15D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 -1 0 0 Eigenvalues --- 0.00045 0.00223 0.00555 0.00614 0.00958 Eigenvalues --- 0.01202 0.01347 0.01515 0.01604 0.01797 Eigenvalues --- 0.01828 0.01879 0.01997 0.02027 0.02060 Eigenvalues --- 0.02065 0.02124 0.02129 0.02133 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02230 Eigenvalues --- 0.02308 0.02353 0.02426 0.02452 0.02485 Eigenvalues --- 0.02568 0.03852 0.04661 0.05340 0.05524 Eigenvalues --- 0.05753 0.06138 0.06452 0.07298 0.07531 Eigenvalues --- 0.08204 0.08295 0.09350 0.12626 0.14073 Eigenvalues --- 0.15183 0.15750 0.15825 0.15942 0.15990 Eigenvalues --- 0.16002 0.16011 0.16020 0.16049 0.16172 Eigenvalues --- 0.16226 0.16450 0.19546 0.21874 0.22040 Eigenvalues --- 0.22969 0.23297 0.23328 0.23663 0.23769 Eigenvalues --- 0.23997 0.24486 0.24805 0.24933 0.24974 Eigenvalues --- 0.25036 0.25100 0.25855 0.26055 0.26576 Eigenvalues --- 0.27597 0.30854 0.32586 0.34105 0.34402 Eigenvalues --- 0.34787 0.34928 0.35012 0.35274 0.35291 Eigenvalues --- 0.35316 0.35412 0.35523 0.35536 0.35820 Eigenvalues --- 0.36036 0.36207 0.36707 0.37668 0.40252 Eigenvalues --- 0.40693 0.41295 0.41715 0.42131 0.42361 Eigenvalues --- 0.42709 0.43913 0.44705 0.45289 0.45500 Eigenvalues --- 0.45760 0.46286 0.46602 0.47119 0.48513 Eigenvalues --- 0.49334 0.50357 0.51626 0.52326 0.53103 Eigenvalues --- 0.54166 0.54444 0.54822 0.56224 0.58195 Eigenvalues --- 0.60285 0.67807 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.64573850D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.52754721D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 0.00000 0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 -0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 0.00000 -0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 0.00000 0.00000 0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53044 R14 2.53826 -0.00000 0.00000 -0.00000 -0.00000 2.53826 R15 2.19710 0.00000 0.00000 0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 0.00000 0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 0.00000 0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 0.00000 0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 0.00000 0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R32 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 -0.00000 -0.00000 2.70240 R44 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R45 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.89474 -0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 0.00000 -0.00000 -0.00000 1.95760 A9 2.01270 -0.00000 0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12039 0.00000 0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 -0.00000 0.00000 0.00000 0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 0.00000 0.00000 0.00000 0.00000 1.94809 A23 1.95996 -0.00000 0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 A25 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A26 1.86490 -0.00000 0.00000 0.00000 0.00000 1.86490 A27 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A28 2.11680 -0.00000 0.00000 0.00000 0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 0.00000 0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A32 2.06952 -0.00000 0.00000 0.00000 0.00000 2.06952 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 -0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 A37 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 -0.00000 0.00000 -0.00000 -0.00000 2.15329 A39 2.13175 -0.00000 0.00000 -0.00000 -0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11246 A42 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A43 2.22461 -0.00000 0.00000 -0.00000 -0.00000 2.22461 A44 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 A45 2.01018 0.00000 0.00000 0.00000 0.00000 2.01018 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19463 -0.00000 0.00000 0.00000 0.00000 2.19463 A48 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A49 1.94707 0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A51 2.23240 -0.00000 0.00000 -0.00000 -0.00000 2.23240 A52 2.00321 -0.00000 0.00000 0.00000 0.00000 2.00321 A53 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A54 2.18748 -0.00000 0.00000 -0.00000 -0.00000 2.18748 A55 2.12273 -0.00000 0.00000 -0.00000 -0.00000 2.12273 A56 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A57 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A58 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A59 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A60 2.07314 -0.00000 0.00000 0.00000 0.00000 2.07314 A61 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 0.00000 0.00000 0.00000 2.09687 A65 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A66 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10527 0.00000 0.00000 -0.00000 -0.00000 2.10526 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 -0.00000 0.00000 0.00000 0.00000 2.10211 A73 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 A74 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00580 D2 3.08175 -0.00000 0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 0.00000 -0.00001 -0.00001 3.11976 D5 -2.88500 0.00000 0.00000 -0.00001 -0.00001 -2.88501 D6 -0.82781 -0.00000 0.00000 -0.00001 -0.00001 -0.82781 D7 1.26603 0.00000 0.00000 -0.00000 -0.00000 1.26603 D8 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12810 -0.00000 0.00000 0.00000 0.00000 3.12810 D12 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 0.00000 0.00000 0.00000 0.00000 -3.01665 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 -0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 -0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 0.00000 0.00000 -0.00000 -0.00000 -3.12361 D18 3.00562 -0.00000 0.00000 -0.00000 -0.00000 3.00562 D19 -0.13510 0.00000 0.00000 -0.00000 -0.00000 -0.13511 D20 1.73476 0.00000 0.00000 -0.00000 -0.00000 1.73476 D21 -0.37358 0.00000 0.00000 -0.00000 -0.00000 -0.37358 D22 -2.46262 -0.00000 0.00000 -0.00000 -0.00000 -2.46262 D23 -1.23929 0.00000 0.00000 0.00000 0.00000 -1.23929 D24 2.93555 0.00000 0.00000 0.00000 0.00000 2.93556 D25 0.84651 -0.00000 0.00000 0.00000 0.00000 0.84651 D26 0.01222 0.00000 0.00000 0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D29 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 -0.00000 0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99563 D34 1.19988 -0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 0.00000 0.00000 -0.00000 -0.00000 -0.86341 D36 -0.89676 0.00000 0.00000 -0.00000 -0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 0.00000 0.00000 -0.00000 -0.00000 1.23545 D39 -0.08946 0.00000 0.00000 -0.00000 -0.00000 -0.08946 D40 -3.11711 0.00000 0.00000 -0.00000 -0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92278 D42 -1.10486 0.00000 0.00000 -0.00000 -0.00000 -1.10487 D43 -2.23838 -0.00000 0.00000 -0.00000 -0.00000 -2.23839 D44 1.01715 0.00000 0.00000 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-3.10667 0.00000 0.00000 -0.00000 -0.00000 -3.10667 D64 0.09891 -0.00000 0.00000 -0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 0.00000 -0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 0.00000 -0.00000 -0.00000 -2.98193 D67 -0.04125 0.00000 0.00000 0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 0.00000 0.00000 3.03330 D69 3.03326 -0.00000 0.00000 0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 0.00000 0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 0.00000 0.00000 0.00952 D76 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13318 D77 -3.11037 0.00000 0.00000 0.00001 0.00001 -3.11036 D78 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D79 -2.96912 0.00000 0.00000 0.00008 0.00008 -2.96904 D80 0.17054 0.00000 0.00000 0.00008 0.00008 0.17062 D81 0.19124 0.00000 0.00000 0.00008 0.00008 0.19132 D82 -2.95228 0.00000 0.00000 0.00008 0.00008 -2.95220 D83 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00001 0.00001 0.02007 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00001 0.00001 -3.11959 D87 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D88 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D89 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D91 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 0.00000 0.00000 -0.00001 -0.00001 3.12440 D94 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.198591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189105 5.321932 7.766811 2 9 0 -0.087912 7.408681 1.301255 3 9 0 3.020233 10.138242 4.855009 4 8 0 2.704711 5.902210 5.079786 5 1 0 1.752262 5.741572 5.042742 6 7 0 4.798103 6.207598 1.522622 7 7 0 4.794995 8.213638 2.572105 8 7 0 4.682135 7.206778 3.466504 9 7 0 1.889306 7.703747 8.785135 10 7 0 -0.107494 9.176153 15.968996 11 6 0 4.864966 7.562103 1.426304 12 6 0 4.673256 6.022828 2.822136 13 6 0 4.423023 7.484372 4.853063 14 6 0 2.922396 7.294600 5.179659 15 6 0 2.067510 8.088972 4.134090 16 6 0 1.310874 7.388541 3.190995 17 6 0 0.635125 8.094769 2.203928 18 6 0 0.636102 9.495141 2.176875 19 6 0 1.424544 10.148761 3.094390 20 6 0 2.149289 9.478711 4.037124 21 6 0 2.568810 7.821740 6.509326 22 6 0 2.207613 7.097620 7.634333 23 6 0 1.755039 5.482070 9.397815 24 6 0 1.646193 6.824177 9.770739 25 6 0 1.277059 7.307335 11.108848 26 6 0 1.214624 6.443275 12.210983 27 6 0 0.858209 6.919935 13.463312 28 6 0 0.560223 8.279586 13.629675 29 6 0 0.625420 9.153705 12.535272 30 6 0 0.982310 8.666764 11.287604 31 6 0 0.192111 8.774830 14.919737 32 1 0 4.975702 8.083828 0.485822 33 1 0 4.574532 5.080356 3.339564 34 1 0 1.290673 6.305742 3.159405 35 1 0 -0.024968 10.009529 1.480471 36 1 0 2.581952 8.898450 6.638310 37 1 0 1.580236 4.606233 10.008449 38 1 0 1.458035 5.391162 12.102104 39 1 0 0.813046 6.249787 14.315488 40 1 0 0.394773 10.205368 12.670888 41 1 0 1.036454 9.332338 10.432761 42 1 0 4.726213 8.511145 5.046803 43 1 0 4.998213 6.801675 5.483761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165385 0.000000 3 F 5.689131 5.453462 0.000000 4 O 2.796905 4.934115 4.253710 0.000000 5 H 2.790606 4.490459 4.579705 0.966610 0.000000 6 N 6.825040 5.036342 5.451200 4.138715 4.678202 7 N 6.491348 5.109383 3.473547 4.000056 4.633938 8 N 5.316059 5.242367 3.644633 2.866143 3.635314 9 N 2.607662 7.746283 4.759375 4.200004 4.227814 10 N 9.349076 14.773861 11.585723 11.713330 11.603364 11 C 7.237446 4.956832 4.668571 4.557398 5.107042 12 C 5.577820 5.186751 4.878698 2.997782 3.680000 13 C 4.261040 5.741916 3.001807 2.346750 3.194729 14 C 3.335040 4.910905 2.863786 1.412838 1.949322 15 C 4.568147 3.624030 2.372111 2.466231 2.536793 16 C 5.097084 2.351196 3.640290 2.778398 2.517201 17 C 6.406961 1.344737 4.110080 4.166660 3.852843 18 C 7.146669 2.375758 3.642810 5.061145 4.852658 19 C 6.761239 3.607062 2.376156 4.859405 4.829782 20 C 5.584887 4.095739 1.364720 3.766563 3.890387 21 C 2.823912 5.861125 2.882140 2.397217 2.672960 22 C 1.780719 6.743446 4.198854 2.863883 2.960161 23 C 1.695356 8.524234 6.627045 4.441145 4.362798 24 C 2.562659 8.664924 6.085672 4.896481 4.851519 25 C 3.992852 9.902641 7.082598 6.353122 6.282919 26 C 4.685903 11.029540 8.427535 7.305278 7.222542 27 C 6.064241 12.208589 9.441119 8.644585 8.549495 28 C 6.765659 12.376126 9.300592 9.129696 9.033155 29 C 6.313937 11.391096 8.104990 8.395233 8.309658 30 C 5.004022 10.122020 6.906276 7.010451 6.938866 31 C 8.189923 13.689698 10.543050 10.554135 10.449390 32 H 8.270792 5.173098 5.209057 5.569682 6.053284 33 H 5.034793 5.595908 5.504056 2.683290 3.362028 34 H 4.796171 2.563141 4.533708 2.418719 2.019483 35 H 8.148237 2.607776 4.547233 6.105431 5.836419 36 H 3.770852 6.150751 2.215702 3.379574 3.633194 37 H 2.430614 9.297938 7.696405 5.218786 5.096747 38 H 4.397046 11.095885 8.803159 7.150407 7.074174 39 H 6.755710 13.096755 10.463862 9.433843 9.334035 40 H 7.149653 11.718489 8.245332 9.026506 8.941860 41 H 4.951692 9.399418 5.974628 6.572915 6.516002 42 H 4.899637 6.198416 2.365290 3.300621 4.063857 43 H 3.910633 6.612902 3.929429 2.496475 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965152 6.877845 6.027827 0.000000 10 N 15.542680 14.298165 13.532601 7.600201 0.000000 11 C 1.359570 1.319944 2.078966 7.938954 15.453815 12 C 1.318508 2.208390 1.347971 6.792143 14.340117 13 C 3.586457 2.423420 1.437617 4.682844 12.122362 14 C 4.251326 3.339251 2.457497 3.772814 11.363549 15 C 4.220837 3.145554 2.839049 4.670372 12.082119 16 C 4.042136 3.633581 3.387380 5.632791 12.980163 17 C 4.621253 4.177823 4.331387 6.711046 13.827435 18 C 5.343991 4.369765 4.823912 6.960511 13.815835 19 C 5.420712 3.921406 4.405183 6.211173 13.001868 20 C 4.902970 3.278178 3.450014 5.075597 12.147188 21 C 5.695825 4.539956 3.755408 2.378014 9.923829 22 C 6.697447 5.793635 4.848296 1.339049 8.896438 23 C 8.473800 7.955697 6.835419 2.308517 7.765030 24 C 8.851335 7.979091 7.007617 1.343191 6.857521 25 C 10.271460 9.277567 8.367202 2.435495 5.387996 26 C 11.275545 10.433658 9.437821 3.712199 4.831074 27 C 12.594057 11.652912 10.707047 4.854160 3.507357 28 C 12.993594 11.840925 11.019579 5.056444 2.592701 29 C 12.139575 10.841299 10.123734 4.214655 3.511144 30 C 10.768595 9.523750 8.774387 2.830618 4.833486 31 C 14.397518 13.189598 12.401437 6.454537 1.162655 32 H 2.150985 2.098114 3.120876 8.862781 16.332811 33 H 2.149869 3.233428 2.132923 6.614140 14.078333 34 H 3.871789 4.033021 3.522525 5.827659 13.201506 35 H 6.141536 5.258225 5.827226 7.895517 14.512707 36 H 6.190498 4.679802 4.163277 2.552632 9.714522 37 H 9.215655 8.868329 7.692961 3.344640 7.698099 38 H 11.124210 10.484396 9.394938 4.066488 5.632929 39 H 13.399249 12.554667 11.557946 5.818689 3.484982 40 H 12.635478 11.194390 10.587431 4.857038 3.491285 41 H 10.163886 8.784534 8.144798 2.468672 5.655343 42 H 4.210861 2.493466 2.049552 4.761833 11.962493 43 H 4.010435 3.242326 2.081667 4.623646 11.901535 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234715 3.200130 1.547436 0.000000 15 C 3.928798 3.574924 2.535922 1.566867 0.000000 16 C 3.971880 3.647855 3.529466 2.561370 1.397330 17 C 4.333589 4.580570 4.662475 3.837559 2.403598 18 C 4.709914 5.363947 5.054300 4.368780 2.803022 19 C 4.616256 5.258477 4.379814 3.839029 2.395227 20 C 4.226662 4.448566 3.132572 2.583297 1.395516 21 C 5.583624 4.610873 2.509010 1.473402 2.442225 22 C 6.768818 5.512877 3.576742 2.564204 3.640620 23 C 8.805860 7.214427 5.637563 4.737175 5.882209 24 C 8.974108 7.621571 5.685963 4.788319 5.792152 25 C 10.329068 9.047304 7.004518 6.153257 7.062792 26 C 11.440545 10.014457 8.094238 7.285654 8.286853 27 C 12.702600 11.339930 9.336106 8.545183 9.479634 28 C 12.960241 11.781888 9.621980 8.829090 9.616360 29 C 11.996504 10.978723 8.730680 7.927004 8.590293 30 C 10.655539 9.606124 7.391878 6.553911 7.258393 31 C 14.331051 13.191138 10.995627 10.223241 10.968943 32 H 1.081188 3.130105 4.442702 5.183730 4.665561 33 H 3.147059 1.079690 2.844807 3.319395 3.996023 34 H 4.166251 3.411107 3.750901 2.778810 2.175637 35 H 5.468481 6.306121 6.126616 5.453603 3.886991 36 H 5.844910 5.215931 2.928525 2.194515 2.681608 37 H 9.652970 7.950887 6.553100 5.687347 6.846532 38 H 11.414590 9.841466 8.106866 7.327187 8.434387 39 H 13.574656 12.126412 10.202628 9.434212 10.421955 40 H 12.385884 11.523757 9.205922 8.424960 8.952882 41 H 9.945225 9.060949 6.783572 5.941736 6.502484 42 H 3.745390 3.338214 1.087990 2.179768 2.842530 43 H 4.130249 2.792212 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575107 4.727593 5.030484 4.287909 3.005551 22 C 4.542250 5.740760 6.164544 5.525734 4.314268 23 C 6.508189 7.735141 8.336590 7.849866 6.698177 24 C 6.612411 7.739075 8.113020 7.461610 6.338296 25 C 7.918342 8.962685 9.218323 8.504528 7.448821 26 C 9.069894 10.158956 10.503899 9.843117 8.769232 27 C 10.292959 11.322709 11.578631 10.874769 9.852271 28 C 10.503499 11.427487 11.517376 10.734668 9.796941 29 C 9.534210 10.385475 10.364028 9.526751 8.639809 30 C 8.203468 9.108286 9.154859 8.337903 7.388542 31 C 11.863255 12.741685 12.770924 11.968517 11.079587 32 H 4.607857 4.668256 4.866579 4.866138 4.748269 33 H 4.000158 5.088741 6.029379 5.972543 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972335 4.909152 4.903751 3.932205 2.700012 37 H 7.368275 8.600794 9.280429 8.862735 7.727974 38 H 9.133402 10.293714 10.771647 10.186990 9.068064 39 H 11.193701 12.252571 12.566207 11.894913 10.856162 40 H 9.931874 10.680339 10.520787 9.631871 8.840148 41 H 7.503121 8.331046 8.267191 7.393838 6.493381 42 H 4.045838 4.999231 5.092519 4.170698 2.931923 43 H 4.381514 5.609450 6.100678 5.448228 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533152 2.225801 1.397201 0.000000 25 C 4.805084 3.603077 2.547094 1.469775 0.000000 26 C 6.020205 4.728627 3.021569 2.507215 1.401855 27 C 7.217848 5.985771 4.404546 3.776928 2.422605 28 C 7.412382 6.328907 5.211748 4.264849 2.795299 29 C 6.470155 5.545269 4.959896 3.756503 2.422478 30 C 5.105192 4.160524 3.782946 2.477246 1.402454 31 C 8.791592 7.742893 6.616392 5.694874 4.225344 32 H 6.491874 7.728916 9.826771 9.943944 11.275264 33 H 4.646020 5.302519 6.694275 7.278467 8.728948 34 H 3.892795 4.636036 6.309661 6.641152 8.012304 35 H 6.066588 7.164751 9.292504 9.037023 10.084779 36 H 1.084488 2.091693 4.468815 3.871739 4.921393 37 H 4.853928 3.498148 1.081907 2.231621 2.932362 38 H 6.198442 4.840954 2.722068 2.743027 2.165878 39 H 8.154134 6.877606 5.065594 4.656050 3.408262 40 H 6.955067 6.189618 5.905326 4.627026 3.408371 41 H 4.474747 3.767861 4.051177 2.664756 2.148400 42 H 2.696042 3.877720 6.077374 5.886251 7.077726 43 H 2.827423 3.535534 5.251605 5.441942 6.763453 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422420 13.664686 13.867070 12.855303 11.531066 33 H 9.583767 10.940081 11.499397 10.805031 9.430679 34 H 9.052942 10.331252 10.679708 9.821422 8.469777 35 H 11.375352 12.406211 12.285695 11.106937 9.949747 36 H 6.241166 7.312077 7.304079 6.218306 4.922242 37 H 2.891289 4.220263 5.258064 5.289235 4.299031 38 H 1.085378 2.133032 3.388589 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877590 3.399315 2.149746 1.084747 42 H 8.242136 9.398459 9.543311 8.561924 7.279328 43 H 7.726546 8.990376 9.393397 8.624220 7.300043 31 32 33 34 35 31 C 0.000000 32 H 15.221634 0.000000 33 H 12.921113 4.162406 0.000000 34 H 12.066841 4.887645 3.509666 0.000000 35 H 13.497610 5.450170 6.993453 4.274081 0.000000 36 H 8.620247 6.651823 5.424937 4.526843 5.885051 37 H 6.589754 10.691271 7.325614 7.062689 10.222460 38 H 4.581575 12.432314 9.305442 8.990902 11.676801 39 H 2.669555 14.558539 11.661357 11.166443 13.400581 40 H 2.672982 13.189453 11.437208 10.318819 11.199998 41 H 4.599639 10.771167 8.995042 7.882044 9.040393 42 H 10.867494 4.587744 3.835099 4.497667 6.126794 43 H 10.771704 5.159827 2.782090 4.403911 7.179764 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589181 2.239294 0.000000 39 H 8.311649 4.673375 2.460145 0.000000 40 H 6.548571 6.312228 4.962925 4.304217 0.000000 41 H 4.120035 4.776171 4.300849 4.962620 2.486593 42 H 2.698287 7.054321 8.378099 10.311893 8.930757 43 H 3.401142 6.080735 7.637072 9.788749 9.188666 41 42 43 41 H 0.000000 42 H 6.580062 0.000000 43 H 6.825862 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406312 0.0578807 0.0550390 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747462954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298127951 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000070 0.000042 -0.000024 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3138 512. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3306 2646. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000000009 0.000000035 2 9 -0.000000558 -0.000000457 0.000000223 3 9 -0.000000879 0.000000152 -0.000000157 4 8 0.000000212 0.000000097 -0.000000116 5 1 0.000000179 -0.000000085 0.000000038 6 7 -0.000000263 0.000000657 -0.000000429 7 7 -0.000000606 0.000000632 -0.000000288 8 7 -0.000000391 0.000000548 -0.000000412 9 7 0.000000207 -0.000000072 -0.000000076 10 7 0.000000660 -0.000000598 0.000000257 11 6 -0.000000600 0.000000720 -0.000000276 12 6 -0.000000055 0.000000645 -0.000000134 13 6 -0.000000247 0.000000433 -0.000000169 14 6 -0.000000037 0.000000465 -0.000000139 15 6 -0.000000395 -0.000000281 0.000000131 16 6 -0.000000360 -0.000000043 0.000000040 17 6 -0.000000647 -0.000000308 0.000000208 18 6 -0.000000908 -0.000000257 0.000000250 19 6 -0.000001019 -0.000000198 0.000000040 20 6 -0.000000678 0.000000216 0.000000110 21 6 -0.000000185 -0.000000017 -0.000000123 22 6 0.000000187 0.000000093 0.000000123 23 6 0.000000790 -0.000000044 -0.000000067 24 6 0.000000442 -0.000000214 0.000000214 25 6 0.000000532 -0.000000207 0.000000051 26 6 0.000000871 -0.000000264 -0.000000021 27 6 0.000000846 -0.000000325 0.000000190 28 6 0.000000633 -0.000000493 0.000000082 29 6 0.000000264 -0.000000339 0.000000215 30 6 0.000000281 -0.000000431 0.000000087 31 6 0.000000564 -0.000000485 0.000000362 32 1 -0.000000823 0.000000697 -0.000000334 33 1 0.000000142 0.000000578 -0.000000248 34 1 -0.000000150 -0.000000181 0.000000091 35 1 -0.000001182 -0.000000469 0.000000281 36 1 -0.000000318 0.000000118 -0.000000057 37 1 0.000001023 -0.000000204 0.000000048 38 1 0.000001060 -0.000000229 0.000000060 39 1 0.000001119 -0.000000384 0.000000151 40 1 0.000000048 -0.000000446 0.000000234 41 1 0.000000003 -0.000000270 0.000000132 42 1 -0.000000379 0.000000602 -0.000000301 43 1 0.000000046 0.000000656 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 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 65 DE= 5.91D-12 DEPred=-6.20D-12 R=-9.54D-01 Trust test=-9.54D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00042 0.00240 0.00540 0.00602 0.00951 Eigenvalues --- 0.01189 0.01347 0.01517 0.01604 0.01796 Eigenvalues --- 0.01828 0.01876 0.01986 0.02024 0.02059 Eigenvalues --- 0.02064 0.02124 0.02126 0.02132 0.02167 Eigenvalues --- 0.02170 0.02190 0.02196 0.02202 0.02228 Eigenvalues --- 0.02305 0.02351 0.02428 0.02451 0.02486 Eigenvalues --- 0.02569 0.03839 0.04653 0.05341 0.05524 Eigenvalues --- 0.05751 0.06138 0.06451 0.07299 0.07509 Eigenvalues --- 0.08204 0.08296 0.09342 0.12616 0.14070 Eigenvalues --- 0.15178 0.15757 0.15838 0.15928 0.15990 Eigenvalues --- 0.16002 0.16010 0.16021 0.16056 0.16179 Eigenvalues --- 0.16231 0.16448 0.19466 0.21899 0.22045 Eigenvalues --- 0.22969 0.23271 0.23330 0.23662 0.23750 Eigenvalues --- 0.23998 0.24495 0.24817 0.24937 0.24973 Eigenvalues --- 0.25027 0.25108 0.25859 0.26075 0.26578 Eigenvalues --- 0.27610 0.30860 0.32565 0.34111 0.34402 Eigenvalues --- 0.34781 0.34930 0.35003 0.35274 0.35289 Eigenvalues --- 0.35316 0.35412 0.35525 0.35538 0.35818 Eigenvalues --- 0.36036 0.36214 0.36699 0.37610 0.40245 Eigenvalues --- 0.40762 0.41327 0.41714 0.42146 0.42365 Eigenvalues --- 0.42775 0.43904 0.44694 0.45291 0.45502 Eigenvalues --- 0.45780 0.46296 0.46609 0.47106 0.48500 Eigenvalues --- 0.49338 0.50402 0.51617 0.52325 0.53095 Eigenvalues --- 0.54213 0.54490 0.54827 0.56225 0.58257 Eigenvalues --- 0.60271 0.67783 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.29233613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40295 0.59705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 -0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 -0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 -0.00000 -0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 0.00000 -0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53044 -0.00000 -0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 -0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 -0.00000 0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 0.00000 -0.00000 0.00000 2.64033 R34 2.04451 0.00000 -0.00000 0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 0.00000 -0.00000 0.00000 2.77747 R36 2.64912 -0.00000 0.00000 -0.00000 0.00000 2.64912 R37 2.65025 -0.00000 0.00000 -0.00000 0.00000 2.65025 R38 2.62023 0.00000 -0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 -0.00000 0.00000 -0.00000 2.05107 R40 2.64907 -0.00000 -0.00000 0.00000 -0.00000 2.64907 R41 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 -0.00000 0.00000 -0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 A1 1.55084 0.00000 0.00000 -0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 -0.00000 0.00000 1.89474 A3 1.78656 -0.00000 -0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 -0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 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 0.000032 0.000004 NO Predicted change in Energy=-9.564942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189115 5.321930 7.766812 2 9 0 -0.087924 7.408655 1.301271 3 9 0 3.020221 10.138242 4.855005 4 8 0 2.704731 5.902208 5.079787 5 1 0 1.752284 5.741562 5.042743 6 7 0 4.798114 6.207613 1.522618 7 7 0 4.794990 8.213653 2.572100 8 7 0 4.682139 7.206792 3.466500 9 7 0 1.889309 7.703744 8.785134 10 7 0 -0.107492 9.176163 15.968991 11 6 0 4.864966 7.562118 1.426300 12 6 0 4.673270 6.022842 2.822132 13 6 0 4.423029 7.484384 4.853060 14 6 0 2.922405 7.294600 5.179660 15 6 0 2.067509 8.088965 4.134093 16 6 0 1.310872 7.388528 3.191003 17 6 0 0.635112 8.094750 2.203940 18 6 0 0.636077 9.495122 2.176887 19 6 0 1.424520 10.148748 3.094397 20 6 0 2.149276 9.478705 4.037126 21 6 0 2.568816 7.821738 6.509327 22 6 0 2.207620 7.097618 7.634334 23 6 0 1.755043 5.482068 9.397814 24 6 0 1.646193 6.824174 9.770738 25 6 0 1.277057 7.307333 11.108846 26 6 0 1.214567 6.443266 12.210971 27 6 0 0.858152 6.919928 13.463300 28 6 0 0.560222 8.279590 13.629671 29 6 0 0.625473 9.153717 12.535278 30 6 0 0.982361 8.666773 11.287610 31 6 0 0.192111 8.774838 14.919733 32 1 0 4.975696 8.083844 0.485817 33 1 0 4.574555 5.080370 3.339561 34 1 0 1.290680 6.305728 3.159413 35 1 0 -0.025003 10.009504 1.480489 36 1 0 2.581955 8.898449 6.638309 37 1 0 1.580243 4.606229 10.008447 38 1 0 1.457930 5.391142 12.102086 39 1 0 0.812946 6.249773 14.315467 40 1 0 0.394869 10.205389 12.670901 41 1 0 1.036547 9.332354 10.432775 42 1 0 4.726213 8.511159 5.046799 43 1 0 4.998227 6.801692 5.483755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165371 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790602 4.490454 4.579706 0.966610 0.000000 6 N 6.825047 5.036354 5.451197 4.138717 4.678201 7 N 6.491354 5.109391 3.473543 4.000057 4.633937 8 N 5.316066 5.242372 3.644629 2.866143 3.635312 9 N 2.607662 7.746272 4.759375 4.200005 4.227815 10 N 9.349078 14.773845 11.585719 11.713332 11.603368 11 C 7.237452 4.956844 4.668567 4.557399 5.107042 12 C 5.577828 5.186758 4.878695 2.997783 3.679999 13 C 4.261048 5.741919 3.001805 2.346750 3.194728 14 C 3.335041 4.910905 2.863786 1.412839 1.949322 15 C 4.568141 3.624030 2.372111 2.466231 2.536791 16 C 5.097074 2.351196 3.640290 2.778398 2.517197 17 C 6.406949 1.344737 4.110079 4.166660 3.852839 18 C 7.146657 2.375758 3.642810 5.061145 4.852655 19 C 6.761231 3.607062 2.376155 4.859405 4.829780 20 C 5.584882 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743437 4.198855 2.863884 2.960162 23 C 1.695355 8.524216 6.627046 4.441146 4.362795 24 C 2.562659 8.664909 6.085674 4.896483 4.851519 25 C 3.992852 9.902624 7.082598 6.353124 6.282920 26 C 4.685903 11.029506 8.427543 7.305280 7.222535 27 C 6.064242 12.208557 9.441124 8.644587 8.549490 28 C 6.765661 12.376109 9.300589 9.129698 9.033157 29 C 6.313939 11.391097 8.104980 8.395235 8.309667 30 C 5.004023 10.122023 6.906266 7.010453 6.938876 31 C 8.189925 13.689682 10.543047 10.554137 10.449393 32 H 8.270797 5.173112 5.209053 5.569684 6.053284 33 H 5.034801 5.595913 5.504053 2.683290 3.362026 34 H 4.796161 2.563140 4.533708 2.418720 2.019479 35 H 8.148222 2.607776 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633197 37 H 2.430613 9.297918 7.696406 5.218785 5.096743 38 H 4.397047 11.095838 8.803175 7.150411 7.074161 39 H 6.755710 13.096712 10.463872 9.433846 9.334026 40 H 7.149655 11.718502 8.245314 9.026507 8.941874 41 H 4.951694 9.399437 5.974608 6.572916 6.516019 42 H 4.899644 6.198420 2.365289 3.300621 4.063857 43 H 3.910646 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965155 6.877847 6.027829 0.000000 10 N 15.542682 14.298162 13.532601 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792147 14.340119 13 C 3.586457 2.423420 1.437618 4.682848 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670367 12.082112 16 C 4.042143 3.633586 3.387384 5.632784 12.980154 17 C 4.621263 4.177830 4.331392 6.711036 13.827420 18 C 5.344000 4.369772 4.823917 6.960499 13.815816 19 C 5.420717 3.921410 4.405185 6.211164 13.001853 20 C 4.902972 3.278179 3.450014 5.075593 12.147178 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793637 4.848299 1.339048 8.896438 23 C 8.473807 7.955702 6.835426 2.308516 7.765033 24 C 8.851341 7.979095 7.007623 1.343191 6.857522 25 C 10.271465 9.277570 8.367207 2.435494 5.387997 26 C 11.275559 10.433673 9.437839 3.712202 4.831075 27 C 12.594069 11.652924 10.707062 4.854162 3.507357 28 C 12.993597 11.840924 11.019581 5.056443 2.592701 29 C 12.139569 10.841287 10.123724 4.214651 3.511144 30 C 10.768589 9.523737 8.774376 2.830613 4.833486 31 C 14.397521 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332808 33 H 2.149870 3.233428 2.132923 6.614144 14.078338 34 H 3.871798 4.033027 3.522529 5.827653 13.201499 35 H 6.141548 5.258235 5.827232 7.895503 14.512683 36 H 6.190497 4.679800 4.163274 2.552633 9.714519 37 H 9.215661 8.868334 7.692968 3.344640 7.698106 38 H 11.124235 10.484425 9.394970 4.066496 5.632928 39 H 13.399266 12.554687 11.557969 5.818692 3.484983 40 H 12.635465 11.194367 10.587411 4.857032 3.491286 41 H 10.163872 8.784509 8.144775 2.468663 5.655343 42 H 4.210861 2.493466 2.049552 4.761837 11.962492 43 H 4.010435 3.242326 2.081667 4.623653 11.901540 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971888 3.647860 3.529468 2.561371 1.397330 17 C 4.333599 4.580576 4.662478 3.837559 2.403598 18 C 4.709924 5.363953 5.054302 4.368780 2.803022 19 C 4.616261 5.258480 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768821 5.512881 3.576746 2.564204 3.640615 23 C 8.805865 7.214435 5.637571 4.737175 5.882202 24 C 8.974113 7.621578 5.685970 4.788320 5.792146 25 C 10.329071 9.047310 7.004523 6.153258 7.062785 26 C 11.440558 10.014474 8.094258 7.285659 8.286844 27 C 12.702611 11.339944 9.336123 8.545186 9.479625 28 C 12.960242 11.781892 9.621983 8.829089 9.616354 29 C 11.996494 10.978717 8.730669 7.927000 8.590289 30 C 10.655530 9.606118 7.391866 6.553906 7.258389 31 C 14.331050 13.191141 10.995629 10.223240 10.968936 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996024 34 H 4.166260 3.411114 3.750904 2.778811 2.175637 35 H 5.468494 6.306128 6.126619 5.453603 3.886991 36 H 5.844909 5.215930 2.928523 2.194515 2.681607 37 H 9.652975 7.950895 6.553108 5.687347 6.846525 38 H 11.414615 9.841494 8.106901 7.327197 8.434378 39 H 13.574673 12.126432 10.202653 9.434218 10.421945 40 H 12.385867 11.523743 9.205899 8.424952 8.952880 41 H 9.945206 9.060933 6.783545 5.941727 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473870 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727589 5.030480 4.287906 3.005549 22 C 4.542243 5.740751 6.164535 5.525728 4.314264 23 C 6.508177 7.735125 8.336574 7.849854 6.698170 24 C 6.612401 7.739061 8.113006 7.461599 6.338290 25 C 7.918332 8.962671 9.218306 8.504515 7.448814 26 C 9.069874 10.158929 10.503872 9.843100 8.769225 27 C 10.292941 11.322682 11.578603 10.874751 9.852263 28 C 10.503489 11.427472 11.517358 10.734653 9.796933 29 C 9.534209 10.385473 10.364021 9.526741 8.639801 30 C 8.203468 9.108285 9.154854 8.337896 7.388534 31 C 11.863245 12.741670 12.770906 11.968502 11.079578 32 H 4.607866 4.668268 4.866591 4.866145 4.748271 33 H 4.000161 5.088745 6.029383 5.972545 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368262 8.600777 9.280412 8.862723 7.727967 38 H 9.133377 10.293678 10.771614 10.186972 9.068059 39 H 11.193677 12.252537 12.566173 11.894892 10.856154 40 H 9.931880 10.680345 10.520788 9.631865 8.840140 41 H 7.503132 8.331059 8.267198 7.393837 6.493374 42 H 4.045841 4.999235 5.092522 4.170701 2.931925 43 H 4.381515 5.609453 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020210 4.728630 3.021567 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545266 4.959900 3.756503 2.422478 30 C 5.105185 4.160521 3.782950 2.477245 1.402454 31 C 8.791590 7.742892 6.616395 5.694874 4.225344 32 H 6.491874 7.728918 9.826776 9.943948 11.275267 33 H 4.646020 5.302523 6.694284 7.278474 8.728955 34 H 3.892793 4.636031 6.309650 6.641143 8.012295 35 H 6.066583 7.164739 9.292485 9.037004 10.084758 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198453 4.840961 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656051 3.408263 40 H 6.955058 6.189613 5.905331 4.627026 3.408371 41 H 4.474736 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877724 6.077382 5.886258 7.077732 43 H 2.827424 3.535541 5.251619 5.441953 6.763462 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411010 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422432 13.664696 13.867070 12.855293 11.531056 33 H 9.583784 10.940096 11.499402 10.805027 9.430675 34 H 9.052923 10.331234 10.679701 9.821424 8.469780 35 H 11.375317 12.406176 12.285672 11.106928 9.949741 36 H 6.241173 7.312081 7.304077 6.218297 4.922233 37 H 2.891286 4.220264 5.258069 5.289244 4.299039 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242160 9.398478 9.543312 8.561907 7.279311 43 H 7.726576 8.990402 9.393403 8.624208 7.300030 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921118 4.162407 0.000000 34 H 12.066834 4.887653 3.509671 0.000000 35 H 13.497586 5.450186 6.993458 4.274081 0.000000 36 H 8.620244 6.651822 5.424935 4.526843 5.885048 37 H 6.589760 10.691276 7.325623 7.062677 10.222439 38 H 4.581575 12.432337 9.305470 8.990875 11.676758 39 H 2.669555 14.558555 11.661378 11.166418 13.400538 40 H 2.672982 13.189434 11.437198 10.318828 11.199999 41 H 4.599640 10.771149 8.995030 7.882058 9.040402 42 H 10.867494 4.587744 3.835098 4.497670 6.126799 43 H 10.771710 5.159827 2.782089 4.403913 7.179767 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589195 2.239280 0.000000 39 H 8.311657 4.673372 2.460144 0.000000 40 H 6.548557 6.312239 4.962924 4.304217 0.000000 41 H 4.120016 4.776182 4.300849 4.962620 2.486593 42 H 2.698284 7.054329 8.378141 10.311922 8.930727 43 H 3.401140 6.080748 7.637123 9.788786 9.188641 41 42 43 41 H 0.000000 42 H 6.580026 0.000000 43 H 6.825830 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406304 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747496331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298161776 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000042 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1894 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2462 1717. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000000009 -0.000000020 2 9 -0.000000580 -0.000000454 0.000000247 3 9 -0.000000815 0.000000208 -0.000000077 4 8 0.000000176 0.000000136 -0.000000075 5 1 0.000000215 -0.000000073 0.000000028 6 7 -0.000000289 0.000000644 -0.000000304 7 7 -0.000000617 0.000000647 -0.000000293 8 7 -0.000000296 0.000000595 -0.000000279 9 7 0.000000177 -0.000000081 0.000000042 10 7 0.000000646 -0.000000604 0.000000264 11 6 -0.000000602 0.000000668 -0.000000299 12 6 -0.000000100 0.000000602 -0.000000298 13 6 -0.000000200 0.000000523 -0.000000248 14 6 -0.000000139 0.000000191 -0.000000091 15 6 -0.000000427 0.000000014 0.000000000 16 6 -0.000000357 -0.000000142 0.000000102 17 6 -0.000000640 -0.000000291 0.000000180 18 6 -0.000000956 -0.000000305 0.000000191 19 6 -0.000001002 -0.000000141 0.000000103 20 6 -0.000000739 0.000000018 0.000000029 21 6 -0.000000095 0.000000094 -0.000000041 22 6 0.000000198 0.000000009 -0.000000023 23 6 0.000000752 -0.000000108 0.000000024 24 6 0.000000490 -0.000000148 0.000000057 25 6 0.000000531 -0.000000244 0.000000094 26 6 0.000000855 -0.000000256 0.000000086 27 6 0.000000891 -0.000000376 0.000000136 28 6 0.000000595 -0.000000433 0.000000168 29 6 0.000000262 -0.000000391 0.000000169 30 6 0.000000237 -0.000000321 0.000000141 31 6 0.000000613 -0.000000511 0.000000260 32 1 -0.000000824 0.000000699 -0.000000308 33 1 0.000000171 0.000000582 -0.000000290 34 1 -0.000000127 -0.000000165 0.000000084 35 1 -0.000001145 -0.000000444 0.000000265 36 1 -0.000000327 0.000000099 -0.000000033 37 1 0.000001020 -0.000000165 0.000000035 38 1 0.000001076 -0.000000207 0.000000062 39 1 0.000001129 -0.000000375 0.000000143 40 1 0.000000041 -0.000000455 0.000000225 41 1 -0.000000009 -0.000000288 0.000000142 42 1 -0.000000414 0.000000602 -0.000000277 43 1 0.000000020 0.000000657 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000426 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 0.000000009 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 66 DE= 2.27D-12 DEPred=-9.56D-12 R=-2.38D-01 Trust test=-2.38D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00036 0.00200 0.00552 0.00614 0.00967 Eigenvalues --- 0.01212 0.01347 0.01517 0.01603 0.01796 Eigenvalues --- 0.01827 0.01877 0.02003 0.02030 0.02061 Eigenvalues --- 0.02065 0.02124 0.02129 0.02135 0.02167 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02231 Eigenvalues --- 0.02307 0.02351 0.02429 0.02451 0.02486 Eigenvalues --- 0.02571 0.03858 0.04661 0.05351 0.05527 Eigenvalues --- 0.05756 0.06140 0.06452 0.07308 0.07550 Eigenvalues --- 0.08204 0.08296 0.09360 0.12636 0.14071 Eigenvalues --- 0.15247 0.15762 0.15842 0.15948 0.15990 Eigenvalues --- 0.16001 0.16011 0.16024 0.16056 0.16177 Eigenvalues --- 0.16237 0.16447 0.19562 0.22000 0.22066 Eigenvalues --- 0.22977 0.23323 0.23332 0.23680 0.23783 Eigenvalues --- 0.23999 0.24499 0.24824 0.24939 0.24977 Eigenvalues --- 0.25049 0.25115 0.25863 0.26103 0.26618 Eigenvalues --- 0.27633 0.30868 0.32568 0.34146 0.34407 Eigenvalues --- 0.34789 0.34933 0.35013 0.35275 0.35290 Eigenvalues --- 0.35316 0.35411 0.35530 0.35540 0.35817 Eigenvalues --- 0.36035 0.36228 0.36727 0.37725 0.40333 Eigenvalues --- 0.40813 0.41295 0.41725 0.42168 0.42365 Eigenvalues --- 0.42833 0.43911 0.44697 0.45288 0.45502 Eigenvalues --- 0.45840 0.46296 0.46618 0.47183 0.48594 Eigenvalues --- 0.49347 0.50394 0.51623 0.52331 0.53084 Eigenvalues --- 0.54215 0.54462 0.54789 0.56229 0.58320 Eigenvalues --- 0.60295 0.67829 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.42407842D-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: 0.61241 0.38759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 -0.00000 0.00000 -0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 0.00000 2.54119 R4 2.57895 -0.00000 0.00000 -0.00000 0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 -0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 -0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 0.00000 2.54730 R12 2.71670 0.00000 -0.00000 0.00000 -0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 0.00000 2.53044 R14 2.53826 0.00000 -0.00000 0.00000 -0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R18 2.92423 0.00000 0.00000 -0.00000 0.00000 2.92423 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R21 2.96095 0.00000 0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 -0.00000 -0.00000 -0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 -0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 -0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 0.00000 2.59842 R29 2.05849 -0.00000 -0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.08104 D59 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D60 -0.06171 0.00000 0.00000 -0.00000 0.00000 -0.06170 D61 0.07475 -0.00000 0.00000 -0.00000 -0.00000 0.07475 D62 -3.12689 0.00000 0.00000 -0.00000 0.00000 -3.12689 D63 -3.10667 0.00000 -0.00000 0.00000 -0.00000 -3.10667 D64 0.09890 -0.00000 -0.00000 0.00000 -0.00000 0.09890 D65 0.09569 -0.00000 -0.00000 0.00000 -0.00000 0.09569 D66 -2.98192 -0.00000 -0.00000 0.00000 -0.00000 -2.98192 D67 -0.04125 0.00000 0.00000 -0.00000 0.00000 -0.04125 D68 3.03329 0.00000 0.00000 -0.00000 0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 0.00000 3.03326 D70 -0.04652 0.00000 0.00000 0.00000 0.00000 -0.04652 D71 0.07555 0.00000 0.00000 -0.00000 -0.00000 0.07555 D72 -3.12457 0.00000 -0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 -0.00000 0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 -0.00000 0.00000 0.00952 D76 3.13319 -0.00000 -0.00000 -0.00000 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-0.01197 D95 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D96 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D105 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.756075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189111 5.321931 7.766812 2 9 0 -0.087920 7.408666 1.301265 3 9 0 3.020227 10.138242 4.855006 4 8 0 2.704723 5.902209 5.079786 5 1 0 1.752275 5.741566 5.042743 6 7 0 4.798111 6.207607 1.522620 7 7 0 4.794993 8.213647 2.572102 8 7 0 4.682137 7.206786 3.466502 9 7 0 1.889307 7.703745 8.785134 10 7 0 -0.107492 9.176159 15.968993 11 6 0 4.864968 7.562112 1.426302 12 6 0 4.673264 6.022836 2.822134 13 6 0 4.423026 7.484379 4.853061 14 6 0 2.922401 7.294600 5.179659 15 6 0 2.067509 8.088968 4.134092 16 6 0 1.310872 7.388533 3.190999 17 6 0 0.635117 8.094758 2.203936 18 6 0 0.636087 9.495130 2.176882 19 6 0 1.424529 10.148754 3.094394 20 6 0 2.149281 9.478707 4.037125 21 6 0 2.568813 7.821739 6.509326 22 6 0 2.207616 7.097619 7.634333 23 6 0 1.755042 5.482069 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277058 7.307334 11.108847 26 6 0 1.214590 6.443269 12.210976 27 6 0 0.858175 6.919931 13.463305 28 6 0 0.560222 8.279589 13.629673 29 6 0 0.625452 9.153712 12.535275 30 6 0 0.982341 8.666769 11.287608 31 6 0 0.192111 8.774835 14.919735 32 1 0 4.975701 8.083838 0.485820 33 1 0 4.574545 5.080364 3.339562 34 1 0 1.290677 6.305734 3.159410 35 1 0 -0.024991 10.009514 1.480482 36 1 0 2.581953 8.898449 6.638309 37 1 0 1.580242 4.606230 10.008448 38 1 0 1.457972 5.391150 12.102093 39 1 0 0.812986 6.249778 14.315475 40 1 0 0.394831 10.205381 12.670895 41 1 0 1.036510 9.332347 10.432770 42 1 0 4.726213 8.511153 5.046801 43 1 0 4.998221 6.801685 5.483758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165377 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790604 4.490456 4.579706 0.966610 0.000000 6 N 6.825045 5.036351 5.451198 4.138717 4.678203 7 N 6.491352 5.109390 3.473544 4.000057 4.633938 8 N 5.316063 5.242371 3.644630 2.866143 3.635313 9 N 2.607662 7.746276 4.759376 4.200004 4.227814 10 N 9.349077 14.773851 11.585721 11.713332 11.603366 11 C 7.237450 4.956841 4.668568 4.557399 5.107043 12 C 5.577824 5.186756 4.878695 2.997783 3.680000 13 C 4.261044 5.741918 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568143 3.624030 2.372111 2.466231 2.536792 16 C 5.097078 2.351196 3.640290 2.778398 2.517199 17 C 6.406954 1.344737 4.110079 4.166660 3.852841 18 C 7.146662 2.375758 3.642810 5.061145 4.852656 19 C 6.761234 3.607062 2.376155 4.859405 4.829781 20 C 5.584884 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861123 2.882141 2.397218 2.672960 22 C 1.780719 6.743441 4.198855 2.863884 2.960161 23 C 1.695355 8.524224 6.627046 4.441146 4.362796 24 C 2.562659 8.664915 6.085674 4.896482 4.851518 25 C 3.992852 9.902631 7.082598 6.353123 6.282919 26 C 4.685903 11.029520 8.427540 7.305279 7.222538 27 C 6.064242 12.208570 9.441123 8.644587 8.549492 28 C 6.765660 12.376116 9.300591 9.129698 9.033156 29 C 6.313939 11.391096 8.104985 8.395234 8.309663 30 C 5.004023 10.122022 6.906270 7.010452 6.938872 31 C 8.189925 13.689688 10.543049 10.554136 10.449392 32 H 8.270795 5.173110 5.209054 5.569684 6.053285 33 H 5.034797 5.595911 5.504053 2.683289 3.362026 34 H 4.796165 2.563141 4.533708 2.418720 2.019481 35 H 8.148228 2.607775 4.547233 6.105430 5.836416 36 H 3.770852 6.150749 2.215703 3.379575 3.633195 37 H 2.430614 9.297927 7.696406 5.218786 5.096744 38 H 4.397047 11.095857 8.803169 7.150410 7.074166 39 H 6.755710 13.096730 10.463868 9.433845 9.334030 40 H 7.149655 11.718497 8.245322 9.026507 8.941868 41 H 4.951693 9.399429 5.974617 6.572916 6.516012 42 H 4.899641 6.198419 2.365289 3.300621 4.063857 43 H 3.910640 6.612904 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027828 0.000000 10 N 15.542682 14.298163 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453814 12 C 1.318508 2.208390 1.347971 6.792146 14.340118 13 C 3.586457 2.423420 1.437618 4.682846 12.122362 14 C 4.251327 3.339252 2.457497 3.772814 11.363549 15 C 4.220840 3.145556 2.839049 4.670369 12.082115 16 C 4.042142 3.633586 3.387383 5.632787 12.980157 17 C 4.621261 4.177829 4.331390 6.711040 13.827426 18 C 5.343998 4.369771 4.823916 6.960503 13.815823 19 C 5.420716 3.921409 4.405184 6.211168 13.001859 20 C 4.902972 3.278179 3.450014 5.075595 12.147182 21 C 5.695826 4.539956 3.755408 2.378014 9.923828 22 C 6.697449 5.793636 4.848298 1.339049 8.896438 23 C 8.473804 7.955700 6.835423 2.308517 7.765032 24 C 8.851339 7.979093 7.007621 1.343191 6.857522 25 C 10.271464 9.277569 8.367205 2.435495 5.387997 26 C 11.275554 10.433667 9.437832 3.712201 4.831075 27 C 12.594064 11.652919 10.707056 4.854161 3.507357 28 C 12.993596 11.840925 11.019580 5.056444 2.592701 29 C 12.139571 10.841292 10.123728 4.214652 3.511144 30 C 10.768592 9.523742 8.774380 2.830615 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332810 33 H 2.149870 3.233428 2.132923 6.614142 14.078336 34 H 3.871796 4.033026 3.522528 5.827655 13.201501 35 H 6.141545 5.258233 5.827230 7.895508 14.512692 36 H 6.190498 4.679801 4.163275 2.552633 9.714520 37 H 9.215659 8.868332 7.692965 3.344640 7.698103 38 H 11.124225 10.484413 9.394957 4.066493 5.632929 39 H 13.399260 12.554679 11.557960 5.818691 3.484983 40 H 12.635471 11.194376 10.587419 4.857034 3.491286 41 H 10.163878 8.784519 8.144784 2.468666 5.655343 42 H 4.210861 2.493466 2.049552 4.761835 11.962492 43 H 4.010435 3.242326 2.081667 4.623650 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574925 2.535923 1.566867 0.000000 16 C 3.971887 3.647858 3.529467 2.561370 1.397330 17 C 4.333597 4.580575 4.662477 3.837559 2.403598 18 C 4.709922 5.363951 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512880 3.576744 2.564204 3.640617 23 C 8.805863 7.214432 5.637567 4.737175 5.882204 24 C 8.974111 7.621575 5.685967 4.788320 5.792149 25 C 10.329070 9.047307 7.004521 6.153258 7.062788 26 C 11.440553 10.014467 8.094250 7.285657 8.286848 27 C 12.702607 11.339938 9.336116 8.545185 9.479628 28 C 12.960242 11.781891 9.621981 8.829089 9.616356 29 C 11.996498 10.978720 8.730673 7.927002 8.590291 30 C 10.655534 9.606120 7.391871 6.553908 7.258391 31 C 14.331051 13.191140 10.995628 10.223240 10.968939 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166258 3.411112 3.750903 2.778811 2.175637 35 H 5.468492 6.306126 6.126618 5.453603 3.886991 36 H 5.844910 5.215930 2.928524 2.194515 2.681607 37 H 9.652973 7.950891 6.553104 5.687347 6.846528 38 H 11.414605 9.841483 8.106887 7.327193 8.434382 39 H 13.574667 12.126424 10.202642 9.434215 10.421949 40 H 12.385874 11.523749 9.205908 8.424955 8.952881 41 H 9.945214 9.060940 6.783555 5.941731 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575105 4.727590 5.030481 4.287907 3.005549 22 C 4.542246 5.740754 6.164538 5.525730 4.314266 23 C 6.508183 7.735132 8.336580 7.849859 6.698173 24 C 6.612405 7.739067 8.113011 7.461603 6.338292 25 C 7.918336 8.962676 9.218312 8.504520 7.448817 26 C 9.069882 10.158940 10.503882 9.843107 8.769228 27 C 10.292948 11.322693 11.578614 10.874758 9.852266 28 C 10.503493 11.427478 11.517365 10.734659 9.796936 29 C 9.534209 10.385473 10.364023 9.526745 8.639805 30 C 8.203468 9.108285 9.154856 8.337899 7.388537 31 C 11.863249 12.741676 12.770913 11.968508 11.079582 32 H 4.607865 4.668267 4.866589 4.866144 4.748271 33 H 4.000159 5.088744 6.029381 5.972543 5.070889 34 H 1.083448 2.131501 3.400896 3.845899 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909150 4.903748 3.932203 2.700011 37 H 7.368268 8.600785 9.280419 8.862728 7.727970 38 H 9.133387 10.293692 10.771627 10.186979 9.068061 39 H 11.193687 12.252550 12.566186 11.894901 10.856157 40 H 9.931877 10.680342 10.520787 9.631867 8.840143 41 H 7.503127 8.331054 8.267195 7.393837 6.493377 42 H 4.045841 4.999234 5.092522 4.170700 2.931925 43 H 4.381515 5.609452 6.100680 5.448229 4.168411 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020208 4.728629 3.021568 2.507216 1.401855 27 C 7.217850 5.985772 4.404546 3.776929 2.422605 28 C 7.412381 6.328906 5.211750 4.264849 2.795299 29 C 6.470152 5.545268 4.959899 3.756503 2.422478 30 C 5.105188 4.160522 3.782949 2.477245 1.402454 31 C 8.791591 7.742893 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826774 9.943947 11.275266 33 H 4.646020 5.302521 6.694280 7.278471 8.728952 34 H 3.892793 4.636033 6.309655 6.641147 8.012299 35 H 6.066584 7.164743 9.292492 9.037011 10.084766 36 H 1.084488 2.091694 4.468815 3.871740 4.921393 37 H 4.853928 3.498148 1.081907 2.231622 2.932364 38 H 6.198449 4.840959 2.722066 2.743028 2.165878 39 H 8.154137 6.877608 5.065594 4.656050 3.408263 40 H 6.955062 6.189615 5.905329 4.627026 3.408371 41 H 4.474740 3.767857 4.051180 2.664756 2.148400 42 H 2.696043 3.877722 6.077378 5.886255 7.077729 43 H 2.827424 3.535538 5.251613 5.441948 6.763458 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418781 2.792941 2.411092 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422428 13.664692 13.867071 12.855297 11.531061 33 H 9.583777 10.940090 11.499400 10.805028 9.430676 34 H 9.052930 10.331241 10.679704 9.821423 8.469779 35 H 11.375331 12.406189 12.285680 11.106931 9.949743 36 H 6.241170 7.312080 7.304078 6.218301 4.922237 37 H 2.891287 4.220264 5.258067 5.289241 4.299036 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242150 9.398470 9.543311 8.561914 7.279318 43 H 7.726564 8.990391 9.393400 8.624212 7.300035 31 32 33 34 35 31 C 0.000000 32 H 15.221633 0.000000 33 H 12.921116 4.162407 0.000000 34 H 12.066837 4.887652 3.509669 0.000000 35 H 13.497595 5.450183 6.993456 4.274081 0.000000 36 H 8.620246 6.651823 5.424936 4.526843 5.885048 37 H 6.589758 10.691274 7.325619 7.062682 10.222448 38 H 4.581575 12.432328 9.305459 8.990886 11.676775 39 H 2.669555 14.558549 11.661369 11.166428 13.400555 40 H 2.672982 13.189442 11.437202 10.318825 11.199998 41 H 4.599640 10.771157 8.995034 7.882052 9.040397 42 H 10.867494 4.587744 3.835098 4.497669 6.126797 43 H 10.771707 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548370 0.000000 38 H 6.589189 2.239285 0.000000 39 H 8.311654 4.673373 2.460145 0.000000 40 H 6.548563 6.312235 4.962925 4.304217 0.000000 41 H 4.120024 4.776178 4.300849 4.962620 2.486593 42 H 2.698286 7.054325 8.378124 10.311910 8.930739 43 H 3.401142 6.080742 7.637102 9.788771 9.188651 41 42 43 41 H 0.000000 42 H 6.580040 0.000000 43 H 6.825843 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406307 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4746976587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4297641913 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3295 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1933 1795. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 0.000000008 0.000000014 2 9 -0.000000581 -0.000000462 0.000000244 3 9 -0.000000776 0.000000241 -0.000000042 4 8 0.000000173 0.000000145 -0.000000073 5 1 0.000000212 -0.000000082 0.000000024 6 7 -0.000000280 0.000000644 -0.000000331 7 7 -0.000000622 0.000000621 -0.000000277 8 7 -0.000000303 0.000000604 -0.000000295 9 7 0.000000197 -0.000000102 -0.000000025 10 7 0.000000650 -0.000000604 0.000000258 11 6 -0.000000604 0.000000676 -0.000000298 12 6 -0.000000096 0.000000620 -0.000000262 13 6 -0.000000209 0.000000513 -0.000000242 14 6 -0.000000112 0.000000234 -0.000000069 15 6 -0.000000408 -0.000000100 0.000000050 16 6 -0.000000367 -0.000000135 0.000000083 17 6 -0.000000634 -0.000000307 0.000000182 18 6 -0.000000986 -0.000000382 0.000000157 19 6 -0.000001021 0.000000049 0.000000074 20 6 -0.000000733 -0.000000041 0.000000045 21 6 -0.000000118 0.000000070 -0.000000031 22 6 0.000000190 0.000000036 0.000000020 23 6 0.000000764 -0.000000127 -0.000000018 24 6 0.000000492 -0.000000139 0.000000029 25 6 0.000000528 -0.000000242 0.000000104 26 6 0.000000834 -0.000000274 0.000000137 27 6 0.000000842 -0.000000247 0.000000161 28 6 0.000000582 -0.000000424 0.000000226 29 6 0.000000268 -0.000000456 0.000000291 30 6 0.000000239 -0.000000279 0.000000157 31 6 0.000000660 -0.000000580 0.000000082 32 1 -0.000000826 0.000000699 -0.000000315 33 1 0.000000172 0.000000578 -0.000000289 34 1 -0.000000128 -0.000000158 0.000000084 35 1 -0.000001158 -0.000000434 0.000000267 36 1 -0.000000325 0.000000083 -0.000000039 37 1 0.000001021 -0.000000155 0.000000032 38 1 0.000001060 -0.000000214 0.000000047 39 1 0.000001116 -0.000000370 0.000000101 40 1 0.000000069 -0.000000477 0.000000208 41 1 0.000000012 -0.000000289 0.000000139 42 1 -0.000000412 0.000000596 -0.000000280 43 1 0.000000019 0.000000664 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001158 RMS 0.000000426 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 0.000000028 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 67 DE= -1.32D-11 DEPred=-2.76D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 -1 0 0 Eigenvalues --- 0.00045 0.00242 0.00528 0.00597 0.00939 Eigenvalues --- 0.01177 0.01346 0.01518 0.01604 0.01797 Eigenvalues --- 0.01829 0.01879 0.01975 0.02022 0.02058 Eigenvalues --- 0.02064 0.02123 0.02124 0.02133 0.02168 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02231 Eigenvalues --- 0.02310 0.02354 0.02429 0.02451 0.02486 Eigenvalues --- 0.02572 0.03834 0.04649 0.05341 0.05524 Eigenvalues --- 0.05750 0.06142 0.06450 0.07298 0.07487 Eigenvalues --- 0.08204 0.08292 0.09337 0.12609 0.14062 Eigenvalues --- 0.15127 0.15758 0.15833 0.15922 0.15990 Eigenvalues --- 0.16002 0.16009 0.16022 0.16057 0.16179 Eigenvalues --- 0.16227 0.16435 0.19426 0.21915 0.22048 Eigenvalues --- 0.22966 0.23254 0.23331 0.23653 0.23745 Eigenvalues --- 0.23998 0.24496 0.24812 0.24934 0.24972 Eigenvalues --- 0.25024 0.25122 0.25857 0.26076 0.26569 Eigenvalues --- 0.27614 0.30858 0.32575 0.34131 0.34398 Eigenvalues --- 0.34775 0.34930 0.35000 0.35274 0.35290 Eigenvalues --- 0.35318 0.35412 0.35518 0.35542 0.35814 Eigenvalues --- 0.36036 0.36213 0.36683 0.37598 0.40169 Eigenvalues --- 0.40807 0.41316 0.41714 0.42158 0.42369 Eigenvalues --- 0.42806 0.43893 0.44692 0.45279 0.45503 Eigenvalues --- 0.45825 0.46292 0.46609 0.47096 0.48467 Eigenvalues --- 0.49346 0.50372 0.51606 0.52331 0.53091 Eigenvalues --- 0.54223 0.54486 0.54805 0.56228 0.58313 Eigenvalues --- 0.60261 0.67760 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.20091544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32409 0.67591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 -0.00000 0.00000 -0.00000 3.36507 R2 3.20376 -0.00000 -0.00000 -0.00000 -0.00000 3.20376 R3 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R4 2.57895 0.00000 -0.00000 0.00000 0.00000 2.57895 R5 1.82663 -0.00000 -0.00000 -0.00000 -0.00000 1.82663 R6 2.66988 0.00000 -0.00000 0.00000 -0.00000 2.66988 R7 2.56922 0.00000 -0.00000 0.00000 0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 -0.00000 0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 0.00000 2.49433 R11 2.54730 -0.00000 -0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 0.00000 -0.00000 0.00000 2.71670 R13 2.53044 -0.00000 -0.00000 0.00000 -0.00000 2.53043 R14 2.53826 -0.00000 0.00000 -0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 0.00000 2.19710 R16 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R17 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R18 2.92423 -0.00000 -0.00000 0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R21 2.96095 -0.00000 0.00000 -0.00000 0.00000 2.96095 R22 2.78433 -0.00000 -0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 -0.00000 0.00000 -0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 -0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 0.00000 -0.00000 0.00000 2.64681 R28 2.59842 0.00000 -0.00000 0.00000 0.00000 2.59842 R29 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R30 2.57930 0.00000 0.00000 0.00000 0.00000 2.57930 R31 2.61879 -0.00000 0.00000 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1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 -0.00000 0.00000 2.10539 A7 2.25166 0.00000 -0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 -0.00000 -0.00000 -0.00000 -0.00000 2.01270 A10 2.15006 0.00000 -0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 0.00000 -0.00000 0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 -0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 -0.00000 -0.00000 -0.00000 1.93335 A16 1.87942 -0.00000 -0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 0.00000 -0.00000 0.00000 -0.00000 1.91886 A18 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A19 1.88803 0.00000 0.00000 0.00000 0.00000 1.88803 A20 1.91777 -0.00000 -0.00000 0.00000 -0.00000 1.91777 A21 1.82901 0.00000 0.00000 -0.00000 0.00000 1.82901 A22 1.94809 -0.00000 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-0.01197 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D97 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D101 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D102 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D103 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D104 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D105 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.035062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321931 7.766812 2 9 0 -0.087922 7.408658 1.301268 3 9 0 3.020222 10.138242 4.855006 4 8 0 2.704728 5.902208 5.079787 5 1 0 1.752281 5.741564 5.042743 6 7 0 4.798113 6.207611 1.522619 7 7 0 4.794991 8.213651 2.572101 8 7 0 4.682138 7.206790 3.466501 9 7 0 1.889308 7.703745 8.785134 10 7 0 -0.107491 9.176161 15.968992 11 6 0 4.864967 7.562116 1.426301 12 6 0 4.673268 6.022840 2.822133 13 6 0 4.423028 7.484383 4.853061 14 6 0 2.922404 7.294600 5.179660 15 6 0 2.067509 8.088966 4.134093 16 6 0 1.310872 7.388529 3.191001 17 6 0 0.635114 8.094752 2.203938 18 6 0 0.636081 9.495124 2.176884 19 6 0 1.424523 10.148750 3.094395 20 6 0 2.149278 9.478706 4.037126 21 6 0 2.568814 7.821738 6.509326 22 6 0 2.207618 7.097619 7.634333 23 6 0 1.755043 5.482069 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307334 11.108846 26 6 0 1.214575 6.443267 12.210973 27 6 0 0.858161 6.919929 13.463302 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625466 9.153715 12.535277 30 6 0 0.982354 8.666772 11.287610 31 6 0 0.192112 8.774837 14.919734 32 1 0 4.975698 8.083842 0.485818 33 1 0 4.574551 5.080368 3.339562 34 1 0 1.290679 6.305730 3.159412 35 1 0 -0.024998 10.009507 1.480485 36 1 0 2.581953 8.898449 6.638309 37 1 0 1.580243 4.606230 10.008447 38 1 0 1.457945 5.391145 12.102088 39 1 0 0.812960 6.249775 14.315470 40 1 0 0.394856 10.205386 12.670899 41 1 0 1.036535 9.332351 10.432774 42 1 0 4.726212 8.511157 5.046800 43 1 0 4.998225 6.801689 5.483757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165374 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490455 4.579706 0.966610 0.000000 6 N 6.825046 5.036352 5.451198 4.138717 4.678201 7 N 6.491353 5.109390 3.473544 4.000057 4.633937 8 N 5.316064 5.242371 3.644629 2.866143 3.635312 9 N 2.607662 7.746274 4.759375 4.200005 4.227815 10 N 9.349078 14.773848 11.585719 11.713332 11.603367 11 C 7.237451 4.956842 4.668567 4.557399 5.107042 12 C 5.577826 5.186757 4.878695 2.997783 3.679999 13 C 4.261046 5.741919 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536792 16 C 5.097076 2.351196 3.640290 2.778398 2.517198 17 C 6.406951 1.344737 4.110079 4.166660 3.852840 18 C 7.146660 2.375758 3.642810 5.061145 4.852655 19 C 6.761232 3.607062 2.376156 4.859405 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743439 4.198855 2.863884 2.960162 23 C 1.695355 8.524220 6.627046 4.441146 4.362796 24 C 2.562659 8.664912 6.085674 4.896482 4.851519 25 C 3.992852 9.902627 7.082598 6.353124 6.282920 26 C 4.685903 11.029512 8.427542 7.305280 7.222536 27 C 6.064242 12.208562 9.441123 8.644587 8.549491 28 C 6.765661 12.376113 9.300589 9.129698 9.033157 29 C 6.313939 11.391098 8.104981 8.395234 8.309666 30 C 5.004023 10.122024 6.906267 7.010453 6.938875 31 C 8.189925 13.689685 10.543047 10.554136 10.449393 32 H 8.270796 5.173111 5.209054 5.569684 6.053284 33 H 5.034799 5.595912 5.504053 2.683289 3.362026 34 H 4.796163 2.563140 4.533708 2.418720 2.019479 35 H 8.148225 2.607775 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297922 7.696406 5.218785 5.096744 38 H 4.397047 11.095845 8.803173 7.150411 7.074163 39 H 6.755710 13.096719 10.463870 9.433845 9.334027 40 H 7.149655 11.718501 8.245317 9.026507 8.941872 41 H 4.951693 9.399436 5.974611 6.572916 6.516017 42 H 4.899643 6.198419 2.365289 3.300621 4.063857 43 H 3.910643 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027829 0.000000 10 N 15.542681 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792146 14.340119 13 C 3.586457 2.423420 1.437618 4.682847 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670368 12.082114 16 C 4.042142 3.633586 3.387383 5.632785 12.980156 17 C 4.621261 4.177829 4.331391 6.711038 13.827423 18 C 5.343998 4.369772 4.823916 6.960501 13.815820 19 C 5.420716 3.921410 4.405184 6.211166 13.001856 20 C 4.902972 3.278179 3.450014 5.075593 12.147180 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793636 4.848299 1.339048 8.896438 23 C 8.473806 7.955701 6.835424 2.308516 7.765033 24 C 8.851340 7.979094 7.007622 1.343191 6.857522 25 C 10.271464 9.277569 8.367206 2.435494 5.387997 26 C 11.275557 10.433671 9.437836 3.712202 4.831074 27 C 12.594067 11.652922 10.707059 4.854162 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139570 10.841288 10.123725 4.214651 3.511144 30 C 10.768590 9.523739 8.774377 2.830613 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332809 33 H 2.149870 3.233428 2.132923 6.614143 14.078336 34 H 3.871797 4.033026 3.522529 5.827654 13.201500 35 H 6.141546 5.258234 5.827231 7.895505 14.512688 36 H 6.190497 4.679800 4.163275 2.552633 9.714519 37 H 9.215660 8.868333 7.692966 3.344640 7.698105 38 H 11.124231 10.484421 9.394965 4.066495 5.632928 39 H 13.399264 12.554684 11.557965 5.818692 3.484983 40 H 12.635467 11.194370 10.587413 4.857033 3.491286 41 H 10.163874 8.784512 8.144777 2.468664 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962492 43 H 4.010435 3.242326 2.081667 4.623652 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647859 3.529467 2.561370 1.397330 17 C 4.333598 4.580575 4.662477 3.837559 2.403598 18 C 4.709923 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512881 3.576745 2.564204 3.640616 23 C 8.805864 7.214433 5.637569 4.737175 5.882203 24 C 8.974112 7.621577 5.685968 4.788320 5.792148 25 C 10.329070 9.047308 7.004522 6.153258 7.062787 26 C 11.440556 10.014471 8.094255 7.285658 8.286846 27 C 12.702609 11.339942 9.336120 8.545186 9.479626 28 C 12.960242 11.781891 9.621982 8.829089 9.616355 29 C 11.996495 10.978718 8.730670 7.927000 8.590290 30 C 10.655532 9.606118 7.391867 6.553907 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968938 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166259 3.411113 3.750903 2.778811 2.175637 35 H 5.468493 6.306127 6.126618 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681607 37 H 9.652974 7.950893 6.553106 5.687347 6.846526 38 H 11.414611 9.841489 8.106896 7.327196 8.434380 39 H 13.574671 12.126429 10.202649 9.434217 10.421946 40 H 12.385869 11.523745 9.205902 8.424953 8.952881 41 H 9.945209 9.060935 6.783548 5.941729 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542244 5.740753 6.164537 5.525729 4.314265 23 C 6.508180 7.735128 8.336577 7.849856 6.698172 24 C 6.612403 7.739064 8.113008 7.461601 6.338291 25 C 7.918334 8.962674 9.218309 8.504518 7.448816 26 C 9.069878 10.158933 10.503876 9.843103 8.769226 27 C 10.292944 11.322687 11.578608 10.874754 9.852264 28 C 10.503491 11.427475 11.517362 10.734656 9.796934 29 C 9.534210 10.385474 10.364023 9.526743 8.639803 30 C 8.203469 9.108286 9.154856 8.337898 7.388536 31 C 11.863248 12.741673 12.770910 11.968505 11.079580 32 H 4.607865 4.668268 4.866590 4.866144 4.748271 33 H 4.000160 5.088744 6.029381 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368265 8.600781 9.280415 8.862725 7.727969 38 H 9.133381 10.293684 10.771619 10.186975 9.068060 39 H 11.193681 12.252542 12.566179 11.894896 10.856155 40 H 9.931880 10.680346 10.520789 9.631866 8.840141 41 H 7.503131 8.331058 8.267198 7.393838 6.493376 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609452 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791591 7.742892 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943948 11.275266 33 H 4.646020 5.302522 6.694282 7.278473 8.728953 34 H 3.892793 4.636032 6.309652 6.641145 8.012297 35 H 6.066584 7.164741 9.292488 9.037008 10.084762 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840960 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656050 3.408263 40 H 6.955059 6.189614 5.905330 4.627026 3.408371 41 H 4.474737 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877723 6.077380 5.886257 7.077731 43 H 2.827424 3.535539 5.251616 5.441951 6.763460 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422430 13.664695 13.867070 12.855295 11.531058 33 H 9.583781 10.940094 11.499401 10.805027 9.430675 34 H 9.052926 10.331237 10.679702 9.821425 8.469781 35 H 11.375323 12.406182 12.285676 11.106931 9.949743 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891287 4.220264 5.258069 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242156 9.398475 9.543312 8.561909 7.279313 43 H 7.726572 8.990397 9.393402 8.624209 7.300031 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921117 4.162407 0.000000 34 H 12.066835 4.887653 3.509670 0.000000 35 H 13.497590 5.450185 6.993456 4.274081 0.000000 36 H 8.620245 6.651822 5.424935 4.526843 5.885048 37 H 6.589759 10.691275 7.325621 7.062679 10.222443 38 H 4.581575 12.432334 9.305465 8.990879 11.676765 39 H 2.669555 14.558553 11.661374 11.166422 13.400545 40 H 2.672982 13.189437 11.437199 10.318828 11.200000 41 H 4.599639 10.771152 8.995031 7.882057 9.040402 42 H 10.867494 4.587744 3.835098 4.497669 6.126798 43 H 10.771708 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589193 2.239282 0.000000 39 H 8.311656 4.673372 2.460144 0.000000 40 H 6.548559 6.312238 4.962924 4.304217 0.000000 41 H 4.120019 4.776180 4.300849 4.962620 2.486593 42 H 2.698285 7.054327 8.378135 10.311918 8.930731 43 H 3.401141 6.080745 7.637115 9.788780 9.188643 41 42 43 41 H 0.000000 42 H 6.580030 0.000000 43 H 6.825834 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406306 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747400421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298065816 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2671 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2314 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 5 cycles NFock= 5 Conv=0.83D-09 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 0.000000003 -0.000000023 2 9 -0.000000590 -0.000000462 0.000000238 3 9 -0.000000827 0.000000195 -0.000000093 4 8 0.000000178 0.000000137 -0.000000077 5 1 0.000000210 -0.000000076 0.000000029 6 7 -0.000000285 0.000000657 -0.000000303 7 7 -0.000000624 0.000000641 -0.000000291 8 7 -0.000000292 0.000000596 -0.000000279 9 7 0.000000184 -0.000000068 0.000000031 10 7 0.000000644 -0.000000596 0.000000277 11 6 -0.000000601 0.000000657 -0.000000302 12 6 -0.000000100 0.000000606 -0.000000299 13 6 -0.000000211 0.000000537 -0.000000247 14 6 -0.000000118 0.000000198 -0.000000091 15 6 -0.000000423 0.000000019 0.000000017 16 6 -0.000000359 -0.000000166 0.000000108 17 6 -0.000000637 -0.000000302 0.000000169 18 6 -0.000000947 -0.000000275 0.000000196 19 6 -0.000000996 -0.000000156 0.000000118 20 6 -0.000000733 0.000000047 0.000000028 21 6 -0.000000098 0.000000099 -0.000000053 22 6 0.000000191 -0.000000008 -0.000000015 23 6 0.000000755 -0.000000114 0.000000022 24 6 0.000000484 -0.000000162 0.000000079 25 6 0.000000529 -0.000000234 0.000000091 26 6 0.000000850 -0.000000266 0.000000075 27 6 0.000000879 -0.000000376 0.000000140 28 6 0.000000586 -0.000000420 0.000000189 29 6 0.000000274 -0.000000392 0.000000172 30 6 0.000000248 -0.000000323 0.000000137 31 6 0.000000618 -0.000000523 0.000000236 32 1 -0.000000824 0.000000697 -0.000000305 33 1 0.000000172 0.000000581 -0.000000291 34 1 -0.000000128 -0.000000162 0.000000082 35 1 -0.000001153 -0.000000444 0.000000265 36 1 -0.000000326 0.000000097 -0.000000033 37 1 0.000001019 -0.000000160 0.000000036 38 1 0.000001075 -0.000000209 0.000000059 39 1 0.000001127 -0.000000380 0.000000143 40 1 0.000000044 -0.000000452 0.000000223 41 1 -0.000000006 -0.000000287 0.000000142 42 1 -0.000000416 0.000000594 -0.000000276 43 1 0.000000022 0.000000654 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001153 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000005 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 68 DE= 1.68D-11 DEPred=-4.04D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 -1 0 0 Eigenvalues --- 0.00047 0.00192 0.00548 0.00615 0.00956 Eigenvalues --- 0.01205 0.01346 0.01515 0.01604 0.01797 Eigenvalues --- 0.01828 0.01883 0.01994 0.02026 0.02060 Eigenvalues --- 0.02064 0.02124 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02191 0.02196 0.02202 0.02230 Eigenvalues --- 0.02311 0.02355 0.02430 0.02452 0.02486 Eigenvalues --- 0.02572 0.03859 0.04658 0.05348 0.05526 Eigenvalues --- 0.05751 0.06133 0.06451 0.07302 0.07538 Eigenvalues --- 0.08203 0.08293 0.09350 0.12622 0.14064 Eigenvalues --- 0.15179 0.15754 0.15840 0.15940 0.15989 Eigenvalues --- 0.16001 0.16010 0.16022 0.16051 0.16168 Eigenvalues --- 0.16232 0.16430 0.19552 0.21954 0.22053 Eigenvalues --- 0.22973 0.23290 0.23334 0.23656 0.23767 Eigenvalues --- 0.23999 0.24495 0.24818 0.24932 0.24974 Eigenvalues --- 0.25036 0.25120 0.25860 0.26084 0.26581 Eigenvalues --- 0.27623 0.30865 0.32568 0.34133 0.34399 Eigenvalues --- 0.34781 0.34932 0.35001 0.35274 0.35289 Eigenvalues --- 0.35316 0.35411 0.35523 0.35543 0.35809 Eigenvalues --- 0.36034 0.36217 0.36697 0.37662 0.40297 Eigenvalues --- 0.40738 0.41284 0.41709 0.42175 0.42365 Eigenvalues --- 0.42778 0.43911 0.44684 0.45276 0.45504 Eigenvalues --- 0.45849 0.46291 0.46612 0.47129 0.48508 Eigenvalues --- 0.49356 0.50365 0.51623 0.52333 0.53076 Eigenvalues --- 0.54176 0.54459 0.54778 0.56232 0.58371 Eigenvalues --- 0.60271 0.67776 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.81756928D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94613 0.05387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 -0.00000 0.00000 -0.00000 -0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R4 2.57895 -0.00000 -0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 0.00000 0.00000 2.66988 R7 2.56922 -0.00000 -0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 -0.00000 -0.00000 0.00000 -0.00000 2.49162 R9 2.55390 0.00000 0.00000 0.00000 0.00000 2.55390 R10 2.49433 -0.00000 -0.00000 0.00000 0.00000 2.49433 R11 2.54730 0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 0.00000 -0.00000 0.00000 0.00000 2.71670 R13 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 R14 2.53826 0.00000 -0.00000 0.00000 0.00000 2.53826 R15 2.19710 0.00000 -0.00000 0.00000 0.00000 2.19710 R16 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 -0.00000 -0.00000 -0.00000 2.96095 R22 2.78433 -0.00000 0.00000 -0.00000 -0.00000 2.78433 R23 2.64057 0.00000 -0.00000 0.00000 0.00000 2.64057 R24 2.63714 -0.00000 -0.00000 -0.00000 -0.00000 2.63714 R25 2.62508 0.00000 0.00000 0.00000 0.00000 2.62508 R26 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R27 2.64681 0.00000 -0.00000 0.00000 0.00000 2.64681 R28 2.59842 -0.00000 -0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 0.00000 -0.00000 0.00000 0.00000 2.05849 R30 2.57930 -0.00000 -0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 -0.00000 -0.00000 -0.00000 -0.00000 2.64033 R34 2.04451 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R35 2.77747 -0.00000 -0.00000 -0.00000 -0.00000 2.77747 R36 2.64912 -0.00000 -0.00000 -0.00000 -0.00000 2.64912 R37 2.65025 -0.00000 -0.00000 -0.00000 -0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 -0.00000 0.00000 -0.00000 1.89474 A3 1.78656 0.00000 0.00000 0.00000 0.00000 1.78656 A4 1.78357 -0.00000 -0.00000 -0.00000 -0.00000 1.78357 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A7 2.25166 0.00000 0.00000 0.00000 0.00000 2.25166 A8 1.95760 0.00000 -0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 -0.00000 -0.00000 -0.00000 -0.00000 2.12039 A12 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 -0.00000 0.00000 0.00000 2.21845 A14 2.13910 -0.00000 0.00000 -0.00000 -0.00000 2.13910 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A17 1.91886 -0.00000 0.00000 -0.00000 -0.00000 1.91886 A18 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92665 A19 1.88803 -0.00000 -0.00000 0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 -0.00000 -0.00000 -0.00000 1.82901 A22 1.94809 0.00000 0.00000 -0.00000 0.00000 1.94809 A23 1.95996 -0.00000 -0.00000 -0.00000 -0.00000 1.95996 A24 1.90296 0.00000 -0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 -0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 -0.00000 -0.00000 1.86490 A27 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A28 2.11680 -0.00000 -0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A30 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A31 2.13027 0.00000 -0.00000 0.00000 0.00000 2.13027 A32 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A34 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A35 2.11962 -0.00000 0.00000 -0.00000 -0.00000 2.11962 A36 2.05192 -0.00000 -0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A38 2.15329 0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 0.00000 0.00000 0.00000 0.00000 2.11246 A42 2.10105 0.00000 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0.00000 2.07314 A61 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A62 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A63 2.09091 0.00000 -0.00000 0.00000 0.00000 2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A66 2.09461 0.00000 -0.00000 0.00000 -0.00000 2.09461 A67 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A68 2.09063 -0.00000 -0.00000 0.00000 -0.00000 2.09063 A69 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A70 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A71 2.07581 -0.00000 0.00000 0.00000 0.00000 2.07581 A72 2.10211 -0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D1 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D2 3.08174 -0.00000 -0.00000 -0.00000 -0.00000 3.08174 D3 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D4 3.11976 0.00000 -0.00000 -0.00000 -0.00000 3.11976 D5 -2.88501 -0.00000 -0.00000 -0.00000 -0.00000 -2.88501 D6 -0.82781 0.00000 -0.00000 -0.00000 -0.00000 -0.82781 D7 1.26603 -0.00000 -0.00000 -0.00000 -0.00000 1.26603 D8 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 -0.00000 -0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 -0.00000 -0.00000 -0.00000 -0.00000 -0.01258 D11 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D12 -0.01320 -0.00000 -0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 -0.00000 0.00000 -0.00000 -0.00000 -3.01665 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 0.00000 -0.00000 -0.00000 -0.00000 -3.12361 D18 3.00562 0.00000 -0.00000 0.00000 0.00000 3.00562 D19 -0.13510 0.00000 -0.00000 0.00000 0.00000 -0.13510 D20 1.73477 0.00000 0.00000 0.00000 0.00000 1.73477 D21 -0.37358 -0.00000 0.00000 -0.00000 -0.00000 -0.37358 D22 -2.46262 0.00000 0.00000 0.00000 0.00000 -2.46262 D23 -1.23929 0.00000 0.00000 -0.00000 -0.00000 -1.23929 D24 2.93555 -0.00000 0.00000 -0.00000 -0.00000 2.93555 D25 0.84651 0.00000 0.00000 -0.00000 -0.00000 0.84651 D26 0.01222 0.00000 0.00000 -0.00000 0.00000 0.01222 D27 -3.07790 0.00000 0.00000 0.00000 0.00000 -3.07790 D28 -0.01407 0.00000 -0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 -0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.20746 0.00000 -0.00000 -0.00000 -0.00000 1.20746 D31 -0.88022 -0.00000 -0.00000 -0.00000 -0.00000 -0.88022 D32 -2.94351 -0.00000 -0.00000 -0.00000 -0.00000 -2.94351 D33 -2.99562 0.00000 -0.00000 0.00000 0.00000 -2.99562 D34 1.19988 -0.00000 0.00000 -0.00000 -0.00000 1.19988 D35 -0.86341 0.00000 -0.00000 0.00000 0.00000 -0.86341 D36 -0.89676 0.00000 -0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 -0.00000 -0.00000 -0.00000 -0.00000 -2.98444 D38 1.23546 -0.00000 -0.00000 0.00000 -0.00000 1.23546 D39 -0.08946 -0.00000 -0.00000 0.00000 0.00000 -0.08946 D40 -3.11711 0.00000 -0.00000 0.00000 0.00000 -3.11711 D41 1.92279 0.00000 -0.00000 0.00000 0.00000 1.92279 D42 -1.10486 0.00000 -0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 -0.00000 0.00000 0.00000 -2.23838 D44 1.01715 0.00000 -0.00000 0.00000 0.00000 1.01715 D45 0.12703 0.00000 0.00000 0.00000 0.00000 0.12703 D46 -3.00765 0.00000 0.00000 0.00000 0.00000 -3.00765 D47 -1.92897 0.00000 0.00000 0.00000 0.00000 -1.92897 D48 1.21953 0.00000 0.00000 0.00000 0.00000 1.21953 D49 2.26857 0.00000 0.00000 0.00000 0.00000 2.26857 D50 -0.86612 0.00000 0.00000 -0.00000 0.00000 -0.86612 D51 -3.05762 0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 0.00000 0.00000 0.00000 0.00000 -0.02730 D54 3.03512 -0.00000 0.00000 -0.00000 0.00000 3.03512 D55 0.02792 0.00000 -0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 -0.00000 0.00000 0.00000 3.10925 D57 -3.00029 0.00000 -0.00000 -0.00000 -0.00000 -3.00029 D58 0.08104 0.00000 -0.00000 0.00000 0.00000 0.08104 D59 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D60 -0.06170 -0.00000 0.00000 -0.00000 -0.00000 -0.06170 D61 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D62 -3.12689 0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 -0.00000 -0.00000 -0.00000 -0.00000 -3.10667 D64 0.09890 0.00000 -0.00000 0.00000 0.00000 0.09890 D65 0.09569 0.00000 -0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 -0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 0.00000 3.03326 D70 -0.04652 -0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 -0.00000 -0.00000 -0.00000 -0.00000 -3.12457 D73 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D74 0.01024 0.00000 -0.00000 -0.00000 -0.00000 0.01024 D75 0.00952 -0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 -0.00000 -0.00000 -0.00000 -0.00000 3.13319 D77 -3.11037 -0.00000 0.00000 -0.00000 0.00000 -3.11037 D78 0.01330 0.00000 0.00000 -0.00000 0.00000 0.01330 D79 -2.96908 0.00000 0.00000 -0.00000 0.00000 -2.96908 D80 0.17058 0.00000 0.00000 -0.00000 0.00000 0.17058 D81 0.19128 0.00000 0.00000 -0.00000 0.00000 0.19128 D82 -2.95225 0.00000 0.00000 -0.00000 0.00000 -2.95224 D83 -3.13654 -0.00000 0.00000 -0.00000 0.00000 -3.13654 D84 0.02006 0.00000 0.00000 0.00000 0.00000 0.02006 D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 -3.11960 0.00000 0.00000 0.00000 0.00000 -3.11960 D87 3.13691 0.00000 -0.00000 0.00000 0.00000 3.13691 D88 -0.00303 0.00000 -0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 -0.00000 -0.00000 0.00000 -0.00000 -0.00656 D90 3.13668 0.00000 -0.00000 0.00000 0.00000 3.13668 D91 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D93 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D94 -0.01196 0.00000 -0.00000 0.00000 -0.00000 -0.01196 D95 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D96 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D97 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D98 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D99 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D104 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D106 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.322608D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7807 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6954 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3447 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3647 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4128 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3596 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3185 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.348 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4376 -DE/DX = 0.0 ! ! R13 R(9,22) 1.339 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3432 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5474 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5669 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4734 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4006 -DE/DX = 0.0 ! ! R28 R(18,19) 1.375 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0893 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3649 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0845 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3972 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4019 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3866 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0854 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0851 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0852 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8565 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5607 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3624 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1908 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7887 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6299 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.0104 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1624 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3194 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1896 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4891 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3304 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1079 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5616 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7729 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6829 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9424 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3891 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1761 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8801 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7948 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6174 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2972 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.0314 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.2911 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.851 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4513 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.2837 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.9485 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2188 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.0553 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5746 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6296 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8359 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.4453 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5663 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9504 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3743 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.1402 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4914 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.0349 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.3816 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.4608 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3631 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1751 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6417 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7432 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5414 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5588 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5228 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9069 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7754 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8835 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3332 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6236 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1743 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.202 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6401 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5722 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7823 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6865 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5123 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8006 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1417 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.846 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0122 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7056 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7843 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.5101 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6228 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.935 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4422 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.934 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.971 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3325 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5709 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1119 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.749 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2987 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.43 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.5382 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2444 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7662 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7207 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2266 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7562 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.8412 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3167 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2141 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9807 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.9695 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.2093 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.7409 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.3947 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.4043 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0977 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.0062 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1948 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5013 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7003 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.3508 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8059 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8396 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1824 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.433 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.6505 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6367 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.7479 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4696 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3806 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.996 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7864 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.1258 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.5974 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.1675 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.3041 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.25 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2784 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2785 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.3257 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.522 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.8737 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.9793 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.625 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.1888 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.2748 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.564 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.8996 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5995 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1468 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.9042 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6431 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9053 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5354 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.283 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.1577 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.999 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.6668 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4825 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.8517 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3637 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.7949 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.7929 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6656 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.3288 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0249 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0595 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5868 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5454 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5184 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.211 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.762 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.116 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 9.7733 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 10.9595 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -169.1512 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.7107 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.1496 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.7397 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7319 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1735 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.376 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.7186 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.14 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8404 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.0149 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.6855 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1487 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9937 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.5539 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3037 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1722 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9227 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9704 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0653 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0926 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9966 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8118 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189114 5.321931 7.766812 2 9 0 -0.087922 7.408658 1.301268 3 9 0 3.020222 10.138242 4.855006 4 8 0 2.704728 5.902208 5.079787 5 1 0 1.752281 5.741564 5.042743 6 7 0 4.798113 6.207611 1.522619 7 7 0 4.794991 8.213651 2.572101 8 7 0 4.682138 7.206790 3.466501 9 7 0 1.889308 7.703745 8.785134 10 7 0 -0.107491 9.176161 15.968992 11 6 0 4.864967 7.562116 1.426301 12 6 0 4.673268 6.022840 2.822133 13 6 0 4.423028 7.484383 4.853061 14 6 0 2.922404 7.294600 5.179660 15 6 0 2.067509 8.088966 4.134093 16 6 0 1.310872 7.388529 3.191001 17 6 0 0.635114 8.094752 2.203938 18 6 0 0.636081 9.495124 2.176884 19 6 0 1.424523 10.148750 3.094395 20 6 0 2.149278 9.478706 4.037126 21 6 0 2.568814 7.821738 6.509326 22 6 0 2.207618 7.097619 7.634333 23 6 0 1.755043 5.482069 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307334 11.108846 26 6 0 1.214575 6.443267 12.210973 27 6 0 0.858161 6.919929 13.463302 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625466 9.153715 12.535277 30 6 0 0.982354 8.666772 11.287610 31 6 0 0.192112 8.774837 14.919734 32 1 0 4.975698 8.083842 0.485818 33 1 0 4.574551 5.080368 3.339562 34 1 0 1.290679 6.305730 3.159412 35 1 0 -0.024998 10.009507 1.480485 36 1 0 2.581953 8.898449 6.638309 37 1 0 1.580243 4.606230 10.008447 38 1 0 1.457945 5.391145 12.102088 39 1 0 0.812960 6.249775 14.315470 40 1 0 0.394856 10.205386 12.670899 41 1 0 1.036535 9.332351 10.432774 42 1 0 4.726212 8.511157 5.046800 43 1 0 4.998225 6.801689 5.483757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165374 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490455 4.579706 0.966610 0.000000 6 N 6.825046 5.036352 5.451198 4.138717 4.678201 7 N 6.491353 5.109390 3.473544 4.000057 4.633937 8 N 5.316064 5.242371 3.644629 2.866143 3.635312 9 N 2.607662 7.746274 4.759375 4.200005 4.227815 10 N 9.349078 14.773848 11.585719 11.713332 11.603367 11 C 7.237451 4.956842 4.668567 4.557399 5.107042 12 C 5.577826 5.186757 4.878695 2.997783 3.679999 13 C 4.261046 5.741919 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536792 16 C 5.097076 2.351196 3.640290 2.778398 2.517198 17 C 6.406951 1.344737 4.110079 4.166660 3.852840 18 C 7.146660 2.375758 3.642810 5.061145 4.852655 19 C 6.761232 3.607062 2.376156 4.859405 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743439 4.198855 2.863884 2.960162 23 C 1.695355 8.524220 6.627046 4.441146 4.362796 24 C 2.562659 8.664912 6.085674 4.896482 4.851519 25 C 3.992852 9.902627 7.082598 6.353124 6.282920 26 C 4.685903 11.029512 8.427542 7.305280 7.222536 27 C 6.064242 12.208562 9.441123 8.644587 8.549491 28 C 6.765661 12.376113 9.300589 9.129698 9.033157 29 C 6.313939 11.391098 8.104981 8.395234 8.309666 30 C 5.004023 10.122024 6.906267 7.010453 6.938875 31 C 8.189925 13.689685 10.543047 10.554136 10.449393 32 H 8.270796 5.173111 5.209054 5.569684 6.053284 33 H 5.034799 5.595912 5.504053 2.683289 3.362026 34 H 4.796163 2.563140 4.533708 2.418720 2.019479 35 H 8.148225 2.607775 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297922 7.696406 5.218785 5.096744 38 H 4.397047 11.095845 8.803173 7.150411 7.074163 39 H 6.755710 13.096719 10.463870 9.433845 9.334027 40 H 7.149655 11.718501 8.245317 9.026507 8.941872 41 H 4.951693 9.399436 5.974611 6.572916 6.516017 42 H 4.899643 6.198419 2.365289 3.300621 4.063857 43 H 3.910643 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027829 0.000000 10 N 15.542681 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792146 14.340119 13 C 3.586457 2.423420 1.437618 4.682847 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670368 12.082114 16 C 4.042142 3.633586 3.387383 5.632785 12.980156 17 C 4.621261 4.177829 4.331391 6.711038 13.827423 18 C 5.343998 4.369772 4.823916 6.960501 13.815820 19 C 5.420716 3.921410 4.405184 6.211166 13.001856 20 C 4.902972 3.278179 3.450014 5.075593 12.147180 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793636 4.848299 1.339048 8.896438 23 C 8.473806 7.955701 6.835424 2.308516 7.765033 24 C 8.851340 7.979094 7.007622 1.343191 6.857522 25 C 10.271464 9.277569 8.367206 2.435494 5.387997 26 C 11.275557 10.433671 9.437836 3.712202 4.831074 27 C 12.594067 11.652922 10.707059 4.854162 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139570 10.841288 10.123725 4.214651 3.511144 30 C 10.768590 9.523739 8.774377 2.830613 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332809 33 H 2.149870 3.233428 2.132923 6.614143 14.078336 34 H 3.871797 4.033026 3.522529 5.827654 13.201500 35 H 6.141546 5.258234 5.827231 7.895505 14.512688 36 H 6.190497 4.679800 4.163275 2.552633 9.714519 37 H 9.215660 8.868333 7.692966 3.344640 7.698105 38 H 11.124231 10.484421 9.394965 4.066495 5.632928 39 H 13.399264 12.554684 11.557965 5.818692 3.484983 40 H 12.635467 11.194370 10.587413 4.857033 3.491286 41 H 10.163874 8.784512 8.144777 2.468664 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962492 43 H 4.010435 3.242326 2.081667 4.623652 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647859 3.529467 2.561370 1.397330 17 C 4.333598 4.580575 4.662477 3.837559 2.403598 18 C 4.709923 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512881 3.576745 2.564204 3.640616 23 C 8.805864 7.214433 5.637569 4.737175 5.882203 24 C 8.974112 7.621577 5.685968 4.788320 5.792148 25 C 10.329070 9.047308 7.004522 6.153258 7.062787 26 C 11.440556 10.014471 8.094255 7.285658 8.286846 27 C 12.702609 11.339942 9.336120 8.545186 9.479626 28 C 12.960242 11.781891 9.621982 8.829089 9.616355 29 C 11.996495 10.978718 8.730670 7.927000 8.590290 30 C 10.655532 9.606118 7.391867 6.553907 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968938 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166259 3.411113 3.750903 2.778811 2.175637 35 H 5.468493 6.306127 6.126618 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681607 37 H 9.652974 7.950893 6.553106 5.687347 6.846526 38 H 11.414611 9.841489 8.106896 7.327196 8.434380 39 H 13.574671 12.126429 10.202649 9.434217 10.421946 40 H 12.385869 11.523745 9.205902 8.424953 8.952881 41 H 9.945209 9.060935 6.783548 5.941729 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542244 5.740753 6.164537 5.525729 4.314265 23 C 6.508180 7.735128 8.336577 7.849856 6.698172 24 C 6.612403 7.739064 8.113008 7.461601 6.338291 25 C 7.918334 8.962674 9.218309 8.504518 7.448816 26 C 9.069878 10.158933 10.503876 9.843103 8.769226 27 C 10.292944 11.322687 11.578608 10.874754 9.852264 28 C 10.503491 11.427475 11.517362 10.734656 9.796934 29 C 9.534210 10.385474 10.364023 9.526743 8.639803 30 C 8.203469 9.108286 9.154856 8.337898 7.388536 31 C 11.863248 12.741673 12.770910 11.968505 11.079580 32 H 4.607865 4.668268 4.866590 4.866144 4.748271 33 H 4.000160 5.088744 6.029381 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368265 8.600781 9.280415 8.862725 7.727969 38 H 9.133381 10.293684 10.771619 10.186975 9.068060 39 H 11.193681 12.252542 12.566179 11.894896 10.856155 40 H 9.931880 10.680346 10.520789 9.631866 8.840141 41 H 7.503131 8.331058 8.267198 7.393838 6.493376 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609452 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791591 7.742892 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943948 11.275266 33 H 4.646020 5.302522 6.694282 7.278473 8.728953 34 H 3.892793 4.636032 6.309652 6.641145 8.012297 35 H 6.066584 7.164741 9.292488 9.037008 10.084762 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840960 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656050 3.408263 40 H 6.955059 6.189614 5.905330 4.627026 3.408371 41 H 4.474737 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877723 6.077380 5.886257 7.077731 43 H 2.827424 3.535539 5.251616 5.441951 6.763460 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422430 13.664695 13.867070 12.855295 11.531058 33 H 9.583781 10.940094 11.499401 10.805027 9.430675 34 H 9.052926 10.331237 10.679702 9.821425 8.469781 35 H 11.375323 12.406182 12.285676 11.106931 9.949743 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891287 4.220264 5.258069 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242156 9.398475 9.543312 8.561909 7.279313 43 H 7.726572 8.990397 9.393402 8.624209 7.300031 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921117 4.162407 0.000000 34 H 12.066835 4.887653 3.509670 0.000000 35 H 13.497590 5.450185 6.993456 4.274081 0.000000 36 H 8.620245 6.651822 5.424935 4.526843 5.885048 37 H 6.589759 10.691275 7.325621 7.062679 10.222443 38 H 4.581575 12.432334 9.305465 8.990879 11.676765 39 H 2.669555 14.558553 11.661374 11.166422 13.400545 40 H 2.672982 13.189437 11.437199 10.318828 11.200000 41 H 4.599639 10.771152 8.995031 7.882057 9.040402 42 H 10.867494 4.587744 3.835098 4.497669 6.126798 43 H 10.771708 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589193 2.239282 0.000000 39 H 8.311656 4.673372 2.460144 0.000000 40 H 6.548559 6.312238 4.962924 4.304217 0.000000 41 H 4.120019 4.776180 4.300849 4.962620 2.486593 42 H 2.698285 7.054327 8.378135 10.311918 8.930731 43 H 3.401141 6.080745 7.637115 9.788780 9.188643 41 42 43 41 H 0.000000 42 H 6.580030 0.000000 43 H 6.825834 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406306 0.0578807 0.0550391 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04247 -24.75898 -24.75840 -19.24233 -14.46551 Alpha occ. eigenvalues -- -14.40785 -14.39523 -14.38202 -14.36344 -10.32895 Alpha occ. eigenvalues -- -10.31742 -10.30539 -10.29956 -10.29525 -10.29110 Alpha occ. eigenvalues -- -10.27795 -10.27785 -10.27646 -10.27610 -10.26555 Alpha occ. eigenvalues -- -10.26410 -10.25784 -10.25599 -10.25442 -10.25272 Alpha occ. eigenvalues -- -10.25109 -10.24494 -10.23365 -10.22788 -10.21389 Alpha occ. eigenvalues -- -8.05776 -6.00410 -6.00043 -5.99811 -1.24611 Alpha occ. eigenvalues -- -1.23999 -1.11130 -1.09867 -1.02424 -0.93755 Alpha occ. eigenvalues -- -0.93272 -0.91118 -0.89486 -0.87069 -0.85804 Alpha occ. eigenvalues -- -0.85656 -0.82896 -0.79770 -0.79517 -0.77024 Alpha occ. eigenvalues -- -0.76236 -0.73946 -0.69109 -0.68061 -0.65459 Alpha occ. eigenvalues -- -0.65050 -0.63561 -0.62943 -0.62049 -0.60918 Alpha occ. eigenvalues -- -0.59633 -0.58692 -0.56922 -0.56186 -0.55109 Alpha occ. eigenvalues -- -0.54237 -0.53360 -0.52075 -0.51481 -0.50979 Alpha occ. eigenvalues -- -0.49624 -0.48450 -0.47949 -0.47607 -0.47194 Alpha occ. eigenvalues -- -0.46816 -0.46072 -0.45674 -0.44937 -0.44907 Alpha occ. eigenvalues -- -0.44036 -0.43890 -0.43336 -0.42872 -0.42595 Alpha occ. eigenvalues -- -0.41994 -0.40266 -0.40061 -0.38843 -0.38724 Alpha occ. eigenvalues -- -0.38022 -0.37803 -0.37468 -0.36309 -0.35113 Alpha occ. eigenvalues -- -0.34219 -0.33771 -0.33599 -0.32683 -0.32070 Alpha occ. eigenvalues -- -0.30236 -0.29417 -0.28959 -0.27819 -0.27222 Alpha occ. eigenvalues -- -0.26864 -0.24684 -0.19659 Alpha virt. eigenvalues -- -0.16066 -0.07958 -0.03285 -0.02198 -0.00524 Alpha virt. eigenvalues -- 0.00031 0.00704 0.00817 0.02853 0.03139 Alpha virt. eigenvalues -- 0.05374 0.05994 0.07749 0.09554 0.09793 Alpha virt. eigenvalues -- 0.10309 0.11158 0.12124 0.13545 0.13863 Alpha virt. eigenvalues -- 0.14350 0.14802 0.15358 0.16070 0.16476 Alpha virt. eigenvalues -- 0.16954 0.17223 0.17428 0.18093 0.18786 Alpha virt. eigenvalues -- 0.19411 0.19866 0.20331 0.21561 0.22006 Alpha virt. eigenvalues -- 0.22972 0.23441 0.24656 0.25312 0.26493 Alpha virt. eigenvalues -- 0.26918 0.28133 0.28983 0.29555 0.30686 Alpha virt. eigenvalues -- 0.31767 0.32532 0.33666 0.34380 0.34820 Alpha virt. eigenvalues -- 0.35712 0.36560 0.38153 0.39702 0.40043 Alpha virt. eigenvalues -- 0.40873 0.43326 0.44042 0.44775 0.46328 Alpha virt. eigenvalues -- 0.47251 0.48236 0.49177 0.49237 0.49723 Alpha virt. eigenvalues -- 0.50276 0.50986 0.52072 0.52663 0.52942 Alpha virt. eigenvalues -- 0.53369 0.53571 0.54239 0.54541 0.55461 Alpha virt. eigenvalues -- 0.55797 0.56200 0.56853 0.57140 0.57366 Alpha virt. eigenvalues -- 0.58248 0.58853 0.59207 0.59610 0.59798 Alpha virt. eigenvalues -- 0.60900 0.61188 0.61870 0.62201 0.62512 Alpha virt. eigenvalues -- 0.63654 0.64073 0.64842 0.65929 0.66207 Alpha virt. eigenvalues -- 0.66314 0.66605 0.66714 0.67312 0.68118 Alpha virt. eigenvalues -- 0.70156 0.70385 0.70965 0.71338 0.72285 Alpha virt. eigenvalues -- 0.72321 0.72505 0.73475 0.74501 0.75664 Alpha virt. eigenvalues -- 0.76419 0.76832 0.77186 0.77366 0.78229 Alpha virt. eigenvalues -- 0.78492 0.78658 0.79603 0.79875 0.80778 Alpha virt. eigenvalues -- 0.81816 0.82389 0.82830 0.83089 0.83936 Alpha virt. eigenvalues -- 0.84291 0.84619 0.85213 0.86025 0.86382 Alpha virt. eigenvalues -- 0.86716 0.87467 0.88074 0.88150 0.88608 Alpha virt. eigenvalues -- 0.89668 0.89858 0.90355 0.91191 0.92324 Alpha virt. eigenvalues -- 0.92528 0.93388 0.94246 0.94900 0.95798 Alpha virt. eigenvalues -- 0.97362 0.98465 0.98554 1.00071 1.01004 Alpha virt. eigenvalues -- 1.01637 1.02448 1.03939 1.04895 1.05984 Alpha virt. eigenvalues -- 1.06925 1.09776 1.10062 1.10671 1.12420 Alpha virt. eigenvalues -- 1.12950 1.15009 1.15827 1.16361 1.17795 Alpha virt. eigenvalues -- 1.18955 1.20927 1.21273 1.21926 1.22375 Alpha virt. eigenvalues -- 1.22541 1.23939 1.24524 1.25012 1.26650 Alpha virt. eigenvalues -- 1.26874 1.28812 1.29587 1.30171 1.31376 Alpha virt. eigenvalues -- 1.31668 1.33011 1.34656 1.35142 1.35441 Alpha virt. eigenvalues -- 1.35849 1.36384 1.36817 1.37514 1.38177 Alpha virt. eigenvalues -- 1.38671 1.40027 1.40788 1.41959 1.42805 Alpha virt. eigenvalues -- 1.43315 1.43868 1.45531 1.46686 1.46859 Alpha virt. eigenvalues -- 1.47303 1.48488 1.49477 1.49731 1.50395 Alpha virt. eigenvalues -- 1.51717 1.52048 1.53035 1.53935 1.56397 Alpha virt. eigenvalues -- 1.57706 1.58979 1.61495 1.62297 1.63638 Alpha virt. eigenvalues -- 1.66226 1.66461 1.68264 1.69908 1.71495 Alpha virt. eigenvalues -- 1.72163 1.74288 1.75475 1.76031 1.76780 Alpha virt. eigenvalues -- 1.76975 1.77960 1.78901 1.79457 1.80362 Alpha virt. eigenvalues -- 1.81458 1.81866 1.82928 1.83503 1.84409 Alpha virt. eigenvalues -- 1.85009 1.86757 1.87682 1.88078 1.88438 Alpha virt. eigenvalues -- 1.88999 1.90525 1.90963 1.91591 1.91702 Alpha virt. eigenvalues -- 1.92589 1.92821 1.94333 1.95444 1.95563 Alpha virt. eigenvalues -- 1.95725 1.96440 1.97060 1.98067 1.99325 Alpha virt. eigenvalues -- 1.99898 2.00898 2.01944 2.02335 2.02949 Alpha virt. eigenvalues -- 2.04257 2.05208 2.05559 2.05871 2.06678 Alpha virt. eigenvalues -- 2.08039 2.08900 2.09834 2.10362 2.10700 Alpha virt. eigenvalues -- 2.12588 2.13516 2.14881 2.16297 2.16809 Alpha virt. eigenvalues -- 2.19014 2.19849 2.21478 2.22452 2.24070 Alpha virt. eigenvalues -- 2.24125 2.25286 2.26160 2.27154 2.27500 Alpha virt. eigenvalues -- 2.28274 2.30096 2.30578 2.30871 2.31564 Alpha virt. eigenvalues -- 2.32075 2.32593 2.34571 2.35906 2.36457 Alpha virt. eigenvalues -- 2.37609 2.38276 2.38438 2.39239 2.39748 Alpha virt. eigenvalues -- 2.41045 2.42322 2.43374 2.43958 2.44694 Alpha virt. eigenvalues -- 2.46707 2.47142 2.47831 2.48858 2.49544 Alpha virt. eigenvalues -- 2.50030 2.50995 2.51660 2.52653 2.52853 Alpha virt. eigenvalues -- 2.54462 2.55200 2.56535 2.57732 2.59412 Alpha virt. eigenvalues -- 2.59915 2.60545 2.61328 2.62834 2.63483 Alpha virt. eigenvalues -- 2.63665 2.63715 2.64200 2.65114 2.66223 Alpha virt. eigenvalues -- 2.67420 2.67665 2.69606 2.70192 2.70628 Alpha virt. eigenvalues -- 2.71736 2.74112 2.76494 2.76815 2.78447 Alpha virt. eigenvalues -- 2.80192 2.82250 2.82364 2.82953 2.83158 Alpha virt. eigenvalues -- 2.84570 2.87302 2.88814 2.90500 2.93510 Alpha virt. eigenvalues -- 2.95287 2.95774 2.97163 2.98753 3.04168 Alpha virt. eigenvalues -- 3.04305 3.06609 3.07445 3.08975 3.12755 Alpha virt. eigenvalues -- 3.14666 3.16299 3.18478 3.18696 3.21274 Alpha virt. eigenvalues -- 3.24560 3.26330 3.30186 3.32886 3.35374 Alpha virt. eigenvalues -- 3.38469 3.40788 3.41851 3.43496 3.44580 Alpha virt. eigenvalues -- 3.49169 3.51065 3.51473 3.57591 3.67466 Alpha virt. eigenvalues -- 3.82197 3.83180 3.94649 4.04154 4.05316 Alpha virt. eigenvalues -- 4.05980 4.10611 4.12026 4.12968 4.15001 Alpha virt. eigenvalues -- 4.15739 4.17689 4.18799 4.22792 4.26017 Alpha virt. eigenvalues -- 4.29098 4.33649 4.34445 4.40205 4.41998 Alpha virt. eigenvalues -- 4.42499 4.43472 4.47673 4.53096 4.62645 Alpha virt. eigenvalues -- 4.65740 4.71165 4.79108 4.90452 5.23982 Alpha virt. eigenvalues -- 5.54359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.279079 -0.000000 -0.000003 0.022564 -0.000732 0.000000 2 F -0.000000 9.094243 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.130161 0.000009 0.000001 -0.000000 4 O 0.022564 0.000000 0.000009 8.207692 0.287099 -0.000067 5 H -0.000732 0.000000 0.000001 0.287099 0.387304 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000006 6.755957 7 N -0.000000 0.000000 -0.000034 0.000160 0.000003 -0.065192 8 N -0.000028 0.000000 -0.000507 -0.002618 -0.000195 -0.077063 9 N -0.073317 -0.000000 -0.000006 0.000239 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000018 -0.000003 0.000003 0.446053 12 C 0.000006 -0.000000 -0.000013 0.002721 -0.000372 0.506493 13 C -0.000051 0.000000 -0.001912 -0.068109 0.008668 0.005777 14 C -0.002284 -0.000020 -0.002388 0.194455 -0.025641 -0.000076 15 C 0.000866 0.004257 -0.062052 -0.035700 -0.004904 -0.000204 16 C -0.000021 -0.040539 0.002136 -0.004273 0.003749 -0.000504 17 C -0.000008 0.276905 0.000065 0.000946 -0.000024 -0.000081 18 C 0.000001 -0.041929 0.001983 -0.000008 -0.000031 0.000000 19 C -0.000002 0.004029 -0.038972 -0.000085 0.000015 0.000005 20 C -0.000067 0.000059 0.249505 0.002554 0.000426 0.000032 21 C -0.075660 0.000000 -0.002338 -0.055201 -0.003898 -0.000002 22 C 0.262846 0.000000 0.000813 -0.007843 0.001364 0.000000 23 C 0.298398 0.000000 0.000000 0.000603 -0.000158 0.000000 24 C -0.074630 0.000000 -0.000000 0.000026 -0.000002 -0.000000 25 C 0.001957 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000150 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000144 -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 -0.042031 33 H 0.000028 0.000000 0.000000 0.004905 -0.000187 -0.030054 34 H -0.000060 -0.000798 -0.000014 0.008234 0.000652 0.000081 35 H -0.000000 0.000053 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004307 -0.000000 0.018172 0.002645 -0.000035 -0.000000 37 H -0.028006 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000004 -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 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24 C -0.007010 -0.010291 -0.000167 -0.000159 -0.011094 0.000000 25 C -0.004643 -0.036107 0.002624 0.002732 -0.038040 0.000000 26 C 0.002397 0.372327 -0.028734 0.000485 0.004317 0.000000 27 C 0.000066 -0.030942 0.379073 0.003893 0.000457 -0.000000 28 C 0.000001 0.003354 -0.037466 -0.038583 0.003356 0.000000 29 C 0.000001 0.000511 0.003826 0.379937 -0.032783 0.000000 30 C -0.000177 0.004407 0.000532 -0.028366 0.377312 -0.000000 31 C 0.000000 -0.000203 -0.005250 -0.005432 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000096 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 0.000073 0.000497 37 H 0.458750 0.002417 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002417 0.543745 -0.004197 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004197 0.517836 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.516112 -0.003939 0.000000 41 H -0.000009 -0.000131 0.000014 -0.003939 0.511618 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486227 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017501 43 1 S 0.000957 2 F -0.000000 3 F 0.000140 4 O -0.001585 5 H -0.000296 6 N 0.000081 7 N 0.002674 8 N -0.036169 9 N -0.000020 10 N 0.000000 11 C -0.000246 12 C -0.000653 13 C 0.384128 14 C -0.040650 15 C 0.006048 16 C 0.000038 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.001847 22 C 0.001038 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 0.001049 34 H -0.000010 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 -0.017501 43 H 0.517205 Mulliken charges: 1 1 S 0.383484 2 F -0.296257 3 F -0.306446 4 O -0.562210 5 H 0.347386 6 N -0.499033 7 N -0.273623 8 N -0.298948 9 N -0.496870 10 N -0.506255 11 C 0.193111 12 C 0.279443 13 C -0.072652 14 C 0.147776 15 C -0.016141 16 C -0.224646 17 C 0.355429 18 C -0.219538 19 C -0.131786 20 C 0.325320 21 C -0.091307 22 C 0.047884 23 C -0.368586 24 C 0.287243 25 C 0.054816 26 C -0.151042 27 C -0.113787 28 C 0.051975 29 C -0.108228 30 C -0.132961 31 C 0.276897 32 H 0.159953 33 H 0.178232 34 H 0.153322 35 H 0.158165 36 H 0.209618 37 H 0.209232 38 H 0.150632 39 H 0.171481 40 H 0.172917 41 H 0.173527 42 H 0.196944 43 H 0.185530 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.383484 2 F -0.296257 3 F -0.306446 4 O -0.214824 6 N -0.499033 7 N -0.273623 8 N -0.298948 9 N -0.496870 10 N -0.506255 11 C 0.353064 12 C 0.457675 13 C 0.309822 14 C 0.147776 15 C -0.016141 16 C -0.071324 17 C 0.355429 18 C -0.061373 19 C -0.131786 20 C 0.325320 21 C 0.118310 22 C 0.047884 23 C -0.159355 24 C 0.287243 25 C 0.054816 26 C -0.000409 27 C 0.057694 28 C 0.051975 29 C 0.064688 30 C 0.040566 31 C 0.276897 Electronic spatial extent (au): = 101905.7536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0200 Y= -7.0461 Z= 3.7247 Tot= 7.9700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8699 YY= -278.5837 ZZ= -204.9886 XY= -9.7892 XZ= 30.7799 YZ= -42.1848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.9441 YY= -56.7696 ZZ= 16.8255 XY= -9.7892 XZ= 30.7799 YZ= -42.1848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1140.3198 YYY= -5184.9309 ZZZ= -5261.3906 XYY= -529.9031 XXY= -1394.4824 XXZ= -1170.5236 XZZ= -6.9725 YZZ= -2360.4641 YYZ= -1983.5723 XYZ= 146.9681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7424.9874 YYYY= -75542.2698 ZZZZ= -109478.7449 XXXY= -8342.6843 XXXZ= -5508.4628 YYYX= -10161.5993 YYYZ= -36689.7992 ZZZX= -1557.7948 ZZZY= -51157.3768 XXYY= -12331.4661 XXZZ= -12621.5416 YYZZ= -35291.9558 XXYZ= -9123.7443 YYXZ= -1304.6780 ZZXY= -529.1210 N-N= 2.816429806582D+03 E-N=-9.738271943592D+03 KE= 1.741038583869D+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=carbontetrachloride)\\gaussian input\\0,1\S ,2.1891136938,5.3219307798,7.7668116891\F,-0.0879215337,7.408658342,1. 3012678466\F,3.0202223347,10.138242245,4.8550055406\O,2.7047280782,5.9 022083597,5.0797868189\H,1.7522806613,5.7415637499,5.0427431375\N,4.79 81128955,6.207610977,1.5226188224\N,4.7949911873,8.213651231,2.5721012 513\N,4.6821383269,7.2067897576,3.4665006936\N,1.8893081855,7.70374459 32,8.7851337375\N,-0.1074911616,9.1761610001,15.9689923117\C,4.8649668 128,7.5621162833,1.4263009424\C,4.6732676564,6.0228400202,2.822132901\ C,4.4230277924,7.484382613,4.8530605666\C,2.9224035912,7.2946004988,5. 1796597711\C,2.067508825,8.0889658502,4.1340925168\C,1.3108724542,7.38 85294872,3.191001117\C,0.635114178,8.0947522732,2.2039377391\C,0.63608 08217,9.4951243536,2.1768844608\C,1.4245231198,10.1487501579,3.0943952 399\C,2.1492775865,9.4787055723,4.0371259093\C,2.5688143255,7.82173849 61,6.50932641\C,2.2076181095,7.0976188658,7.6343334683\C,1.7550425136, 5.4820686263,9.39781378\C,1.6461929065,6.8241748894,9.7707377692\C,1.2 770573389,7.3073335749,11.1088464058\C,1.2145748266,6.443266874,12.210 9727152\C,0.8581605075,6.9199288306,13.4633015232\C,0.5602222699,8.279 5896261,13.629672161\C,0.6254663465,9.1537151642,12.5352770983\C,0.982 3544415,8.6667716228,11.2876097007\C,0.1921117048,8.7748365079,14.9197 338007\H,4.9756980783,8.0838421109,0.485818428\H,4.5745508655,5.080367 8136,3.3395618288\H,1.2906791127,6.3057301885,3.1594116047\H,-0.024998 296,10.0095071736,1.4804852949\H,2.5819534759,8.8984492042,6.638309012 6\H,1.5802432589,4.6062296837,10.0084471858\H,1.4579445155,5.391145027 6,12.1020883139\H,0.8129595472,6.2497745051,14.3154701251\H,0.39485626 25,10.2053860235,12.6708992002\H,1.0365345049,9.3323514678,10.43277374 79\H,4.7262123089,8.5111572023,5.0467997312\H,4.9982245688,6.801689375 9,5.4837566811\\Version=ES64L-G16RevA.03\HF=-1753.5768079\RMSD=8.279e- 10\RMSF=4.254e-07\Dipole=0.0078582,-2.7721513,1.4653928\Quadrupole=29. 6974823,-42.2068049,12.5093225,-7.2780152,22.8840647,-31.3633793\PG=C0 1 [X(C21H13F2N5O1S1)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 9 hours 39 minutes 2.6 seconds. Elapsed time: 0 days 2 hours 26 minutes 5.1 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 05:34:36 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-96674.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1891136938,5.3219307798,7.7668116891 F,0,-0.0879215337,7.408658342,1.3012678466 F,0,3.0202223347,10.138242245,4.8550055406 O,0,2.7047280782,5.9022083597,5.0797868189 H,0,1.7522806613,5.7415637499,5.0427431375 N,0,4.7981128955,6.207610977,1.5226188224 N,0,4.7949911873,8.213651231,2.5721012513 N,0,4.6821383269,7.2067897576,3.4665006936 N,0,1.8893081855,7.7037445932,8.7851337375 N,0,-0.1074911616,9.1761610001,15.9689923117 C,0,4.8649668128,7.5621162833,1.4263009424 C,0,4.6732676564,6.0228400202,2.822132901 C,0,4.4230277924,7.484382613,4.8530605666 C,0,2.9224035912,7.2946004988,5.1796597711 C,0,2.067508825,8.0889658502,4.1340925168 C,0,1.3108724542,7.3885294872,3.191001117 C,0,0.635114178,8.0947522732,2.2039377391 C,0,0.6360808217,9.4951243536,2.1768844608 C,0,1.4245231198,10.1487501579,3.0943952399 C,0,2.1492775865,9.4787055723,4.0371259093 C,0,2.5688143255,7.8217384961,6.50932641 C,0,2.2076181095,7.0976188658,7.6343334683 C,0,1.7550425136,5.4820686263,9.39781378 C,0,1.6461929065,6.8241748894,9.7707377692 C,0,1.2770573389,7.3073335749,11.1088464058 C,0,1.2145748266,6.443266874,12.2109727152 C,0,0.8581605075,6.9199288306,13.4633015232 C,0,0.5602222699,8.2795896261,13.629672161 C,0,0.6254663465,9.1537151642,12.5352770983 C,0,0.9823544415,8.6667716228,11.2876097007 C,0,0.1921117048,8.7748365079,14.9197338007 H,0,4.9756980783,8.0838421109,0.485818428 H,0,4.5745508655,5.0803678136,3.3395618288 H,0,1.2906791127,6.3057301885,3.1594116047 H,0,-0.024998296,10.0095071736,1.4804852949 H,0,2.5819534759,8.8984492042,6.6383090126 H,0,1.5802432589,4.6062296837,10.0084471858 H,0,1.4579445155,5.3911450276,12.1020883139 H,0,0.8129595472,6.2497745051,14.3154701251 H,0,0.3948562625,10.2053860235,12.6708992002 H,0,1.0365345049,9.3323514678,10.4327737479 H,0,4.7262123089,8.5111572023,5.0467997312 H,0,4.9982245688,6.8016893759,5.4837566811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7807 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6954 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3447 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3647 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4128 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3596 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3185 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3199 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.348 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4376 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.339 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3432 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5474 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.088 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.093 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5669 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4734 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3973 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3891 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.4006 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.375 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0893 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3649 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3858 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0845 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3972 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0819 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4698 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4019 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4025 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3866 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0854 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0851 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4022 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.43 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3861 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0852 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8565 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.5607 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3624 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.1908 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7887 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6299 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.0104 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1624 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.3194 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1896 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4891 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3304 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1079 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5616 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.7729 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6829 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.9424 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.3891 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.1761 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8801 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7948 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.6174 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2972 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.0314 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 112.2911 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.851 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4513 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.2837 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.9485 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.2188 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.0553 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5746 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.6296 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.8359 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.4453 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.5663 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.9504 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3743 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.1402 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.4914 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.0349 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.3816 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.4608 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3631 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1751 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6417 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7432 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.5414 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.5588 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.5228 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9069 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7754 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.8835 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3332 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6236 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1743 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.202 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6401 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5722 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7823 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6865 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.5123 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8006 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1417 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.846 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0122 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7056 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.7843 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.5101 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6228 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.935 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.4422 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.934 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.971 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3325 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5709 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1119 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 178.749 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2987 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -47.43 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.5382 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2444 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7662 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7207 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.2266 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7562 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -172.8412 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3167 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2141 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9807 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.9695 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.2093 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.7409 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 99.3947 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.4043 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.0977 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.0062 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1948 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.5013 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7003 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.3508 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.8059 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8396 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1824 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.433 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.6505 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6367 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.7479 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.4696 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.3806 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.996 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.7864 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.1258 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.5974 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.1675 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.3041 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.25 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2784 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.2785 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.3257 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.522 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.8737 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.9793 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.625 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.1888 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.2748 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.564 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 173.8996 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.5995 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1468 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -171.9042 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.6431 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9053 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.5354 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.283 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.1577 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.999 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.6668 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.4825 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.8517 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.3637 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.7949 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 173.7929 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.6656 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.3288 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.0249 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.0595 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5868 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.5454 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5184 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.211 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.762 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -170.116 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 9.7733 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 10.9595 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -169.1512 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.7107 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 1.1496 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.4 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.7397 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.7319 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.1735 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.376 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.7186 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.14 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8404 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.0149 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.6855 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1487 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9937 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.5539 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.3037 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1722 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9227 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9704 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0653 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0926 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9966 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8118 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0922 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 2.189114 5.321931 7.766812 2 9 0 -0.087922 7.408658 1.301268 3 9 0 3.020222 10.138242 4.855006 4 8 0 2.704728 5.902208 5.079787 5 1 0 1.752281 5.741564 5.042743 6 7 0 4.798113 6.207611 1.522619 7 7 0 4.794991 8.213651 2.572101 8 7 0 4.682138 7.206790 3.466501 9 7 0 1.889308 7.703745 8.785134 10 7 0 -0.107491 9.176161 15.968992 11 6 0 4.864967 7.562116 1.426301 12 6 0 4.673268 6.022840 2.822133 13 6 0 4.423028 7.484383 4.853061 14 6 0 2.922404 7.294600 5.179660 15 6 0 2.067509 8.088966 4.134093 16 6 0 1.310872 7.388529 3.191001 17 6 0 0.635114 8.094752 2.203938 18 6 0 0.636081 9.495124 2.176884 19 6 0 1.424523 10.148750 3.094395 20 6 0 2.149278 9.478706 4.037126 21 6 0 2.568814 7.821738 6.509326 22 6 0 2.207618 7.097619 7.634333 23 6 0 1.755043 5.482069 9.397814 24 6 0 1.646193 6.824175 9.770738 25 6 0 1.277057 7.307334 11.108846 26 6 0 1.214575 6.443267 12.210973 27 6 0 0.858161 6.919929 13.463302 28 6 0 0.560222 8.279590 13.629672 29 6 0 0.625466 9.153715 12.535277 30 6 0 0.982354 8.666772 11.287610 31 6 0 0.192112 8.774837 14.919734 32 1 0 4.975698 8.083842 0.485818 33 1 0 4.574551 5.080368 3.339562 34 1 0 1.290679 6.305730 3.159412 35 1 0 -0.024998 10.009507 1.480485 36 1 0 2.581953 8.898449 6.638309 37 1 0 1.580243 4.606230 10.008447 38 1 0 1.457945 5.391145 12.102088 39 1 0 0.812960 6.249775 14.315470 40 1 0 0.394856 10.205386 12.670899 41 1 0 1.036535 9.332351 10.432774 42 1 0 4.726212 8.511157 5.046800 43 1 0 4.998225 6.801689 5.483757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165374 0.000000 3 F 5.689131 5.453461 0.000000 4 O 2.796906 4.934115 4.253710 0.000000 5 H 2.790603 4.490455 4.579706 0.966610 0.000000 6 N 6.825046 5.036352 5.451198 4.138717 4.678201 7 N 6.491353 5.109390 3.473544 4.000057 4.633937 8 N 5.316064 5.242371 3.644629 2.866143 3.635312 9 N 2.607662 7.746274 4.759375 4.200005 4.227815 10 N 9.349078 14.773848 11.585719 11.713332 11.603367 11 C 7.237451 4.956842 4.668567 4.557399 5.107042 12 C 5.577826 5.186757 4.878695 2.997783 3.679999 13 C 4.261046 5.741919 3.001806 2.346750 3.194728 14 C 3.335040 4.910905 2.863785 1.412839 1.949322 15 C 4.568142 3.624030 2.372111 2.466231 2.536792 16 C 5.097076 2.351196 3.640290 2.778398 2.517198 17 C 6.406951 1.344737 4.110079 4.166660 3.852840 18 C 7.146660 2.375758 3.642810 5.061145 4.852655 19 C 6.761232 3.607062 2.376156 4.859405 4.829780 20 C 5.584883 4.095739 1.364720 3.766563 3.890386 21 C 2.823912 5.861122 2.882141 2.397218 2.672961 22 C 1.780719 6.743439 4.198855 2.863884 2.960162 23 C 1.695355 8.524220 6.627046 4.441146 4.362796 24 C 2.562659 8.664912 6.085674 4.896482 4.851519 25 C 3.992852 9.902627 7.082598 6.353124 6.282920 26 C 4.685903 11.029512 8.427542 7.305280 7.222536 27 C 6.064242 12.208562 9.441123 8.644587 8.549491 28 C 6.765661 12.376113 9.300589 9.129698 9.033157 29 C 6.313939 11.391098 8.104981 8.395234 8.309666 30 C 5.004023 10.122024 6.906267 7.010453 6.938875 31 C 8.189925 13.689685 10.543047 10.554136 10.449393 32 H 8.270796 5.173111 5.209054 5.569684 6.053284 33 H 5.034799 5.595912 5.504053 2.683289 3.362026 34 H 4.796163 2.563140 4.533708 2.418720 2.019479 35 H 8.148225 2.607775 4.547233 6.105430 5.836415 36 H 3.770852 6.150749 2.215703 3.379575 3.633196 37 H 2.430613 9.297922 7.696406 5.218785 5.096744 38 H 4.397047 11.095845 8.803173 7.150411 7.074163 39 H 6.755710 13.096719 10.463870 9.433845 9.334027 40 H 7.149655 11.718501 8.245317 9.026507 8.941872 41 H 4.951693 9.399436 5.974611 6.572916 6.516017 42 H 4.899643 6.198419 2.365289 3.300621 4.063857 43 H 3.910643 6.612905 3.929428 2.496474 3.443038 6 7 8 9 10 6 N 0.000000 7 N 2.263983 0.000000 8 N 2.188718 1.351464 0.000000 9 N 7.965154 6.877846 6.027829 0.000000 10 N 15.542681 14.298162 13.532600 7.600200 0.000000 11 C 1.359570 1.319944 2.078966 7.938956 15.453813 12 C 1.318508 2.208390 1.347971 6.792146 14.340119 13 C 3.586457 2.423420 1.437618 4.682847 12.122362 14 C 4.251327 3.339251 2.457497 3.772814 11.363548 15 C 4.220840 3.145556 2.839049 4.670368 12.082114 16 C 4.042142 3.633586 3.387383 5.632785 12.980156 17 C 4.621261 4.177829 4.331391 6.711038 13.827423 18 C 5.343998 4.369772 4.823916 6.960501 13.815820 19 C 5.420716 3.921410 4.405184 6.211166 13.001856 20 C 4.902972 3.278179 3.450014 5.075593 12.147180 21 C 5.695826 4.539956 3.755408 2.378014 9.923827 22 C 6.697450 5.793636 4.848299 1.339048 8.896438 23 C 8.473806 7.955701 6.835424 2.308516 7.765033 24 C 8.851340 7.979094 7.007622 1.343191 6.857522 25 C 10.271464 9.277569 8.367206 2.435494 5.387997 26 C 11.275557 10.433671 9.437836 3.712202 4.831074 27 C 12.594067 11.652922 10.707059 4.854162 3.507357 28 C 12.993597 11.840924 11.019580 5.056443 2.592701 29 C 12.139570 10.841288 10.123725 4.214651 3.511144 30 C 10.768590 9.523739 8.774377 2.830613 4.833486 31 C 14.397520 13.189597 12.401438 6.454536 1.162655 32 H 2.150985 2.098114 3.120876 8.862782 16.332809 33 H 2.149870 3.233428 2.132923 6.614143 14.078336 34 H 3.871797 4.033026 3.522529 5.827654 13.201500 35 H 6.141546 5.258234 5.827231 7.895505 14.512688 36 H 6.190497 4.679800 4.163275 2.552633 9.714519 37 H 9.215660 8.868333 7.692966 3.344640 7.698105 38 H 11.124231 10.484421 9.394965 4.066495 5.632928 39 H 13.399264 12.554684 11.557965 5.818692 3.484983 40 H 12.635467 11.194370 10.587413 4.857033 3.491286 41 H 10.163874 8.784512 8.144777 2.468664 5.655343 42 H 4.210860 2.493466 2.049552 4.761836 11.962492 43 H 4.010435 3.242326 2.081667 4.623652 11.901538 11 12 13 14 15 11 C 0.000000 12 C 2.086736 0.000000 13 C 3.456014 2.514636 0.000000 14 C 4.234716 3.200130 1.547436 0.000000 15 C 3.928801 3.574926 2.535923 1.566867 0.000000 16 C 3.971887 3.647859 3.529467 2.561370 1.397330 17 C 4.333598 4.580575 4.662477 3.837559 2.403598 18 C 4.709923 5.363952 5.054302 4.368780 2.803022 19 C 4.616261 5.258479 4.379816 3.839029 2.395227 20 C 4.226664 4.448566 3.132573 2.583297 1.395516 21 C 5.583625 4.610874 2.509010 1.473402 2.442223 22 C 6.768820 5.512881 3.576745 2.564204 3.640616 23 C 8.805864 7.214433 5.637569 4.737175 5.882203 24 C 8.974112 7.621577 5.685968 4.788320 5.792148 25 C 10.329070 9.047308 7.004522 6.153258 7.062787 26 C 11.440556 10.014471 8.094255 7.285658 8.286846 27 C 12.702609 11.339942 9.336120 8.545186 9.479626 28 C 12.960242 11.781891 9.621982 8.829089 9.616355 29 C 11.996495 10.978718 8.730670 7.927000 8.590290 30 C 10.655532 9.606118 7.391867 6.553907 7.258390 31 C 14.331050 13.191141 10.995628 10.223240 10.968938 32 H 1.081188 3.130105 4.442702 5.183731 4.665565 33 H 3.147060 1.079690 2.844807 3.319394 3.996023 34 H 4.166259 3.411113 3.750903 2.778811 2.175637 35 H 5.468493 6.306127 6.126618 5.453603 3.886991 36 H 5.844909 5.215930 2.928524 2.194515 2.681607 37 H 9.652974 7.950893 6.553106 5.687347 6.846526 38 H 11.414611 9.841489 8.106896 7.327196 8.434380 39 H 13.574671 12.126429 10.202649 9.434217 10.421946 40 H 12.385869 11.523745 9.205902 8.424953 8.952881 41 H 9.945209 9.060935 6.783548 5.941729 6.502484 42 H 3.745390 3.338213 1.087990 2.179768 2.842531 43 H 4.130249 2.792211 1.093023 2.155103 3.473869 16 17 18 19 20 16 C 0.000000 17 C 1.389134 0.000000 18 C 2.433417 1.400634 0.000000 19 C 2.764248 2.373813 1.375025 0.000000 20 C 2.405761 2.751108 2.398027 1.364907 0.000000 21 C 3.575104 4.727590 5.030480 4.287906 3.005549 22 C 4.542244 5.740753 6.164537 5.525729 4.314265 23 C 6.508180 7.735128 8.336577 7.849856 6.698172 24 C 6.612403 7.739064 8.113008 7.461601 6.338291 25 C 7.918334 8.962674 9.218309 8.504518 7.448816 26 C 9.069878 10.158933 10.503876 9.843103 8.769226 27 C 10.292944 11.322687 11.578608 10.874754 9.852264 28 C 10.503491 11.427475 11.517362 10.734656 9.796934 29 C 9.534210 10.385474 10.364023 9.526743 8.639803 30 C 8.203469 9.108286 9.154856 8.337898 7.388536 31 C 11.863248 12.741673 12.770910 11.968505 11.079580 32 H 4.607865 4.668268 4.866590 4.866144 4.748271 33 H 4.000160 5.088744 6.029381 5.972544 5.070890 34 H 1.083448 2.131501 3.400896 3.845900 3.402256 35 H 3.402931 2.150679 1.089306 2.173754 3.397887 36 H 3.972334 4.909151 4.903749 3.932203 2.700011 37 H 7.368265 8.600781 9.280415 8.862725 7.727969 38 H 9.133381 10.293684 10.771619 10.186975 9.068060 39 H 11.193681 12.252542 12.566179 11.894896 10.856155 40 H 9.931880 10.680346 10.520789 9.631866 8.840141 41 H 7.503131 8.331058 8.267198 7.393838 6.493376 42 H 4.045841 4.999234 5.092522 4.170701 2.931925 43 H 4.381515 5.609452 6.100680 5.448230 4.168412 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 3.805212 2.434069 0.000000 24 C 3.533153 2.225802 1.397201 0.000000 25 C 4.805084 3.603077 2.547095 1.469775 0.000000 26 C 6.020209 4.728630 3.021568 2.507216 1.401855 27 C 7.217851 5.985773 4.404547 3.776929 2.422605 28 C 7.412381 6.328906 5.211751 4.264849 2.795299 29 C 6.470150 5.545267 4.959900 3.756503 2.422478 30 C 5.105186 4.160521 3.782950 2.477245 1.402454 31 C 8.791591 7.742892 6.616394 5.694874 4.225344 32 H 6.491875 7.728918 9.826775 9.943948 11.275266 33 H 4.646020 5.302522 6.694282 7.278473 8.728953 34 H 3.892793 4.636032 6.309652 6.641145 8.012297 35 H 6.066584 7.164741 9.292488 9.037008 10.084762 36 H 1.084488 2.091693 4.468815 3.871740 4.921393 37 H 4.853928 3.498147 1.081907 2.231622 2.932365 38 H 6.198452 4.840960 2.722064 2.743029 2.165878 39 H 8.154139 6.877609 5.065593 4.656050 3.408263 40 H 6.955059 6.189614 5.905330 4.627026 3.408371 41 H 4.474737 3.767855 4.051182 2.664756 2.148400 42 H 2.696043 3.877723 6.077380 5.886257 7.077731 43 H 2.827424 3.535539 5.251616 5.441951 6.763460 26 27 28 29 30 26 C 0.000000 27 C 1.386566 0.000000 28 C 2.411009 1.401829 0.000000 29 C 2.792625 2.430057 1.402160 0.000000 30 C 2.418780 2.792941 2.411091 1.386058 0.000000 31 C 3.717396 2.450612 1.430047 2.452953 3.718667 32 H 12.422430 13.664695 13.867070 12.855295 11.531058 33 H 9.583781 10.940094 11.499401 10.805027 9.430675 34 H 9.052926 10.331237 10.679702 9.821425 8.469781 35 H 11.375323 12.406182 12.285676 11.106931 9.949743 36 H 6.241172 7.312081 7.304077 6.218298 4.922234 37 H 2.891287 4.220264 5.258069 5.289243 4.299038 38 H 1.085378 2.133031 3.388588 3.877835 3.408708 39 H 2.151196 1.085054 2.157393 3.411321 3.877952 40 H 3.877759 3.411273 2.157611 1.085166 2.150809 41 H 3.397131 3.877589 3.399315 2.149746 1.084747 42 H 8.242156 9.398475 9.543312 8.561909 7.279313 43 H 7.726572 8.990397 9.393402 8.624209 7.300031 31 32 33 34 35 31 C 0.000000 32 H 15.221632 0.000000 33 H 12.921117 4.162407 0.000000 34 H 12.066835 4.887653 3.509670 0.000000 35 H 13.497590 5.450185 6.993456 4.274081 0.000000 36 H 8.620245 6.651822 5.424935 4.526843 5.885048 37 H 6.589759 10.691275 7.325621 7.062679 10.222443 38 H 4.581575 12.432334 9.305465 8.990879 11.676765 39 H 2.669555 14.558553 11.661374 11.166422 13.400545 40 H 2.672982 13.189437 11.437199 10.318828 11.200000 41 H 4.599639 10.771152 8.995031 7.882057 9.040402 42 H 10.867494 4.587744 3.835098 4.497669 6.126798 43 H 10.771708 5.159827 2.782089 4.403913 7.179766 36 37 38 39 40 36 H 0.000000 37 H 5.548369 0.000000 38 H 6.589193 2.239282 0.000000 39 H 8.311656 4.673372 2.460144 0.000000 40 H 6.548559 6.312238 4.962924 4.304217 0.000000 41 H 4.120019 4.776180 4.300849 4.962620 2.486593 42 H 2.698285 7.054327 8.378135 10.311918 8.930731 43 H 3.401141 6.080745 7.637115 9.788780 9.188643 41 42 43 41 H 0.000000 42 H 6.580030 0.000000 43 H 6.825834 1.785274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3406306 0.0578807 0.0550391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2816.4747400421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2816.4298065816 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96674.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2671 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2314 24. Error on total polarization charges = 0.00573 SCF Done: E(RAPFD) = -1753.57680792 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10900810D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35927982D-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= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 2.14D+03 2.30D+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= 4.54D+02 4.86D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 5.21D+00 3.24D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.07D-02 1.82D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 9.11D-05 1.14D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.50D-07 3.10D-05. 51 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.01D-10 1.01D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.44D-13 3.13D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.48D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 498.59 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 -- -89.04247 -24.75898 -24.75840 -19.24233 -14.46551 Alpha occ. eigenvalues -- -14.40785 -14.39523 -14.38202 -14.36344 -10.32895 Alpha occ. eigenvalues -- -10.31742 -10.30539 -10.29956 -10.29525 -10.29110 Alpha occ. eigenvalues -- -10.27795 -10.27785 -10.27646 -10.27610 -10.26555 Alpha occ. eigenvalues -- -10.26410 -10.25784 -10.25599 -10.25442 -10.25272 Alpha occ. eigenvalues -- -10.25109 -10.24494 -10.23365 -10.22788 -10.21389 Alpha occ. eigenvalues -- -8.05776 -6.00410 -6.00043 -5.99811 -1.24611 Alpha occ. eigenvalues -- -1.23999 -1.11130 -1.09867 -1.02424 -0.93755 Alpha occ. eigenvalues -- -0.93272 -0.91118 -0.89486 -0.87069 -0.85804 Alpha occ. eigenvalues -- -0.85656 -0.82896 -0.79770 -0.79517 -0.77024 Alpha occ. eigenvalues -- -0.76236 -0.73946 -0.69109 -0.68061 -0.65459 Alpha occ. eigenvalues -- -0.65050 -0.63561 -0.62943 -0.62049 -0.60918 Alpha occ. eigenvalues -- -0.59633 -0.58692 -0.56922 -0.56186 -0.55109 Alpha occ. eigenvalues -- -0.54237 -0.53360 -0.52075 -0.51481 -0.50979 Alpha occ. eigenvalues -- -0.49624 -0.48450 -0.47949 -0.47607 -0.47194 Alpha occ. eigenvalues -- -0.46816 -0.46072 -0.45674 -0.44937 -0.44907 Alpha occ. eigenvalues -- -0.44036 -0.43890 -0.43336 -0.42872 -0.42595 Alpha occ. eigenvalues -- -0.41994 -0.40266 -0.40061 -0.38843 -0.38724 Alpha occ. eigenvalues -- -0.38022 -0.37803 -0.37468 -0.36309 -0.35113 Alpha occ. eigenvalues -- -0.34219 -0.33771 -0.33599 -0.32683 -0.32070 Alpha occ. eigenvalues -- -0.30236 -0.29417 -0.28959 -0.27819 -0.27222 Alpha occ. eigenvalues -- -0.26864 -0.24684 -0.19659 Alpha virt. eigenvalues -- -0.16066 -0.07958 -0.03285 -0.02198 -0.00524 Alpha virt. eigenvalues -- 0.00031 0.00704 0.00817 0.02853 0.03139 Alpha virt. eigenvalues -- 0.05374 0.05994 0.07749 0.09554 0.09793 Alpha virt. eigenvalues -- 0.10309 0.11158 0.12124 0.13545 0.13863 Alpha virt. eigenvalues -- 0.14350 0.14802 0.15358 0.16070 0.16476 Alpha virt. eigenvalues -- 0.16954 0.17223 0.17428 0.18093 0.18786 Alpha virt. eigenvalues -- 0.19411 0.19866 0.20331 0.21561 0.22006 Alpha virt. eigenvalues -- 0.22972 0.23441 0.24656 0.25312 0.26493 Alpha virt. eigenvalues -- 0.26918 0.28133 0.28983 0.29555 0.30686 Alpha virt. eigenvalues -- 0.31767 0.32532 0.33666 0.34380 0.34820 Alpha virt. eigenvalues -- 0.35712 0.36560 0.38153 0.39702 0.40043 Alpha virt. eigenvalues -- 0.40873 0.43326 0.44042 0.44775 0.46328 Alpha virt. eigenvalues -- 0.47251 0.48236 0.49177 0.49237 0.49723 Alpha virt. eigenvalues -- 0.50276 0.50986 0.52072 0.52663 0.52942 Alpha virt. eigenvalues -- 0.53369 0.53571 0.54239 0.54541 0.55461 Alpha virt. eigenvalues -- 0.55797 0.56200 0.56853 0.57140 0.57366 Alpha virt. eigenvalues -- 0.58248 0.58853 0.59207 0.59610 0.59798 Alpha virt. eigenvalues -- 0.60900 0.61188 0.61870 0.62201 0.62512 Alpha virt. eigenvalues -- 0.63654 0.64073 0.64842 0.65929 0.66207 Alpha virt. eigenvalues -- 0.66314 0.66605 0.66714 0.67312 0.68118 Alpha virt. eigenvalues -- 0.70156 0.70385 0.70965 0.71338 0.72285 Alpha virt. eigenvalues -- 0.72321 0.72505 0.73475 0.74501 0.75664 Alpha virt. eigenvalues -- 0.76419 0.76832 0.77186 0.77366 0.78229 Alpha virt. eigenvalues -- 0.78492 0.78658 0.79603 0.79875 0.80778 Alpha virt. eigenvalues -- 0.81816 0.82389 0.82830 0.83089 0.83936 Alpha virt. eigenvalues -- 0.84291 0.84619 0.85213 0.86025 0.86382 Alpha virt. eigenvalues -- 0.86716 0.87467 0.88074 0.88150 0.88608 Alpha virt. eigenvalues -- 0.89668 0.89858 0.90355 0.91191 0.92324 Alpha virt. eigenvalues -- 0.92528 0.93388 0.94246 0.94900 0.95798 Alpha virt. eigenvalues -- 0.97362 0.98465 0.98554 1.00071 1.01004 Alpha virt. eigenvalues -- 1.01637 1.02448 1.03939 1.04895 1.05984 Alpha virt. eigenvalues -- 1.06925 1.09776 1.10062 1.10671 1.12420 Alpha virt. eigenvalues -- 1.12950 1.15009 1.15827 1.16361 1.17795 Alpha virt. eigenvalues -- 1.18955 1.20927 1.21273 1.21926 1.22375 Alpha virt. eigenvalues -- 1.22541 1.23939 1.24524 1.25012 1.26650 Alpha virt. eigenvalues -- 1.26874 1.28812 1.29587 1.30171 1.31376 Alpha virt. eigenvalues -- 1.31668 1.33011 1.34656 1.35142 1.35441 Alpha virt. eigenvalues -- 1.35849 1.36384 1.36817 1.37514 1.38177 Alpha virt. eigenvalues -- 1.38671 1.40027 1.40788 1.41959 1.42805 Alpha virt. eigenvalues -- 1.43315 1.43868 1.45531 1.46686 1.46859 Alpha virt. eigenvalues -- 1.47303 1.48488 1.49477 1.49731 1.50395 Alpha virt. eigenvalues -- 1.51717 1.52048 1.53035 1.53935 1.56397 Alpha virt. eigenvalues -- 1.57706 1.58979 1.61495 1.62297 1.63638 Alpha virt. eigenvalues -- 1.66226 1.66461 1.68264 1.69908 1.71495 Alpha virt. eigenvalues -- 1.72163 1.74288 1.75475 1.76031 1.76780 Alpha virt. eigenvalues -- 1.76975 1.77960 1.78901 1.79457 1.80362 Alpha virt. eigenvalues -- 1.81458 1.81866 1.82928 1.83503 1.84409 Alpha virt. eigenvalues -- 1.85009 1.86757 1.87682 1.88078 1.88438 Alpha virt. eigenvalues -- 1.88999 1.90525 1.90963 1.91591 1.91702 Alpha virt. eigenvalues -- 1.92589 1.92821 1.94333 1.95444 1.95563 Alpha virt. eigenvalues -- 1.95725 1.96440 1.97060 1.98067 1.99325 Alpha virt. eigenvalues -- 1.99898 2.00898 2.01944 2.02335 2.02949 Alpha virt. eigenvalues -- 2.04257 2.05208 2.05559 2.05871 2.06678 Alpha virt. eigenvalues -- 2.08039 2.08900 2.09834 2.10362 2.10700 Alpha virt. eigenvalues -- 2.12588 2.13516 2.14881 2.16297 2.16809 Alpha virt. eigenvalues -- 2.19014 2.19849 2.21478 2.22452 2.24070 Alpha virt. eigenvalues -- 2.24125 2.25286 2.26160 2.27154 2.27500 Alpha virt. eigenvalues -- 2.28274 2.30096 2.30578 2.30871 2.31564 Alpha virt. eigenvalues -- 2.32075 2.32593 2.34571 2.35906 2.36457 Alpha virt. eigenvalues -- 2.37609 2.38276 2.38438 2.39239 2.39748 Alpha virt. eigenvalues -- 2.41045 2.42322 2.43374 2.43958 2.44694 Alpha virt. eigenvalues -- 2.46707 2.47142 2.47831 2.48858 2.49544 Alpha virt. eigenvalues -- 2.50030 2.50995 2.51660 2.52653 2.52853 Alpha virt. eigenvalues -- 2.54462 2.55200 2.56535 2.57732 2.59412 Alpha virt. eigenvalues -- 2.59915 2.60545 2.61328 2.62834 2.63483 Alpha virt. eigenvalues -- 2.63665 2.63715 2.64200 2.65114 2.66223 Alpha virt. eigenvalues -- 2.67420 2.67665 2.69606 2.70192 2.70628 Alpha virt. eigenvalues -- 2.71736 2.74112 2.76494 2.76815 2.78447 Alpha virt. eigenvalues -- 2.80192 2.82250 2.82364 2.82953 2.83158 Alpha virt. eigenvalues -- 2.84570 2.87302 2.88814 2.90500 2.93510 Alpha virt. eigenvalues -- 2.95287 2.95774 2.97163 2.98753 3.04168 Alpha virt. eigenvalues -- 3.04305 3.06609 3.07445 3.08975 3.12755 Alpha virt. eigenvalues -- 3.14666 3.16299 3.18478 3.18696 3.21274 Alpha virt. eigenvalues -- 3.24560 3.26330 3.30186 3.32886 3.35374 Alpha virt. eigenvalues -- 3.38469 3.40788 3.41851 3.43496 3.44580 Alpha virt. eigenvalues -- 3.49169 3.51065 3.51473 3.57591 3.67466 Alpha virt. eigenvalues -- 3.82197 3.83180 3.94649 4.04154 4.05316 Alpha virt. eigenvalues -- 4.05980 4.10611 4.12026 4.12968 4.15001 Alpha virt. eigenvalues -- 4.15739 4.17689 4.18799 4.22792 4.26017 Alpha virt. eigenvalues -- 4.29098 4.33649 4.34445 4.40205 4.41998 Alpha virt. eigenvalues -- 4.42499 4.43472 4.47673 4.53096 4.62645 Alpha virt. eigenvalues -- 4.65740 4.71165 4.79108 4.90452 5.23982 Alpha virt. eigenvalues -- 5.54359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.279079 -0.000000 -0.000003 0.022564 -0.000732 0.000000 2 F -0.000000 9.094243 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.130161 0.000009 0.000001 -0.000000 4 O 0.022564 0.000000 0.000009 8.207693 0.287099 -0.000067 5 H -0.000732 0.000000 0.000001 0.287099 0.387304 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000006 6.755957 7 N -0.000000 0.000000 -0.000034 0.000160 0.000003 -0.065192 8 N -0.000028 0.000000 -0.000507 -0.002618 -0.000195 -0.077063 9 N -0.073317 -0.000000 -0.000006 0.000239 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000018 -0.000003 0.000003 0.446053 12 C 0.000006 -0.000000 -0.000013 0.002721 -0.000372 0.506493 13 C -0.000051 0.000000 -0.001912 -0.068109 0.008668 0.005777 14 C -0.002284 -0.000020 -0.002388 0.194454 -0.025641 -0.000076 15 C 0.000866 0.004257 -0.062052 -0.035700 -0.004904 -0.000204 16 C -0.000021 -0.040539 0.002136 -0.004273 0.003749 -0.000504 17 C -0.000008 0.276905 0.000065 0.000946 -0.000024 -0.000081 18 C 0.000001 -0.041929 0.001983 -0.000008 -0.000031 0.000000 19 C -0.000002 0.004029 -0.038972 -0.000085 0.000015 0.000005 20 C -0.000067 0.000059 0.249505 0.002554 0.000426 0.000032 21 C -0.075660 0.000000 -0.002338 -0.055201 -0.003898 -0.000002 22 C 0.262846 0.000000 0.000813 -0.007843 0.001364 0.000000 23 C 0.298398 0.000000 0.000000 0.000603 -0.000158 0.000000 24 C -0.074630 0.000000 -0.000000 0.000026 -0.000002 -0.000000 25 C 0.001957 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000150 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000144 -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 -0.042031 33 H 0.000028 0.000000 0.000000 0.004905 -0.000187 -0.030054 34 H -0.000060 -0.000798 -0.000014 0.008234 0.000652 0.000081 35 H -0.000000 0.000053 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004307 -0.000000 0.018172 0.002645 -0.000035 -0.000000 37 H -0.028006 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000004 -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 0.000092 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.011688 0.002849 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0.002624 0.002732 -0.038040 0.000000 26 C 0.002397 0.372327 -0.028734 0.000485 0.004317 0.000000 27 C 0.000066 -0.030942 0.379073 0.003893 0.000457 -0.000000 28 C 0.000001 0.003354 -0.037466 -0.038583 0.003356 0.000000 29 C 0.000001 0.000511 0.003826 0.379937 -0.032783 0.000000 30 C -0.000177 0.004407 0.000532 -0.028366 0.377312 -0.000000 31 C 0.000000 -0.000203 -0.005250 -0.005432 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000096 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 0.000073 0.000497 37 H 0.458750 0.002417 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002417 0.543745 -0.004197 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004197 0.517836 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.516112 -0.003939 0.000000 41 H -0.000009 -0.000131 0.000014 -0.003939 0.511618 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486227 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017501 43 1 S 0.000957 2 F -0.000000 3 F 0.000140 4 O -0.001585 5 H -0.000296 6 N 0.000081 7 N 0.002674 8 N -0.036169 9 N -0.000020 10 N 0.000000 11 C -0.000246 12 C -0.000653 13 C 0.384128 14 C -0.040650 15 C 0.006048 16 C 0.000038 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.001847 22 C 0.001038 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 0.001049 34 H -0.000010 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 -0.017501 43 H 0.517205 Mulliken charges: 1 1 S 0.383483 2 F -0.296257 3 F -0.306446 4 O -0.562210 5 H 0.347386 6 N -0.499033 7 N -0.273623 8 N -0.298947 9 N -0.496869 10 N -0.506255 11 C 0.193111 12 C 0.279443 13 C -0.072652 14 C 0.147776 15 C -0.016141 16 C -0.224646 17 C 0.355429 18 C -0.219538 19 C -0.131785 20 C 0.325320 21 C -0.091308 22 C 0.047884 23 C -0.368587 24 C 0.287243 25 C 0.054816 26 C -0.151041 27 C -0.113787 28 C 0.051975 29 C -0.108229 30 C -0.132961 31 C 0.276896 32 H 0.159953 33 H 0.178232 34 H 0.153322 35 H 0.158165 36 H 0.209618 37 H 0.209232 38 H 0.150632 39 H 0.171481 40 H 0.172917 41 H 0.173527 42 H 0.196944 43 H 0.185530 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.383483 2 F -0.296257 3 F -0.306446 4 O -0.214824 6 N -0.499033 7 N -0.273623 8 N -0.298947 9 N -0.496869 10 N -0.506255 11 C 0.353064 12 C 0.457675 13 C 0.309822 14 C 0.147776 15 C -0.016141 16 C -0.071324 17 C 0.355429 18 C -0.061372 19 C -0.131785 20 C 0.325320 21 C 0.118310 22 C 0.047884 23 C -0.159355 24 C 0.287243 25 C 0.054816 26 C -0.000409 27 C 0.057695 28 C 0.051975 29 C 0.064688 30 C 0.040566 31 C 0.276896 APT charges: 1 1 S 0.273654 2 F -0.719784 3 F -0.308199 4 O -0.453026 5 H 0.197919 6 N -0.534063 7 N -0.278245 8 N -0.372102 9 N -0.108454 10 N -0.510830 11 C 0.271251 12 C 0.365882 13 C 0.469201 14 C 0.106332 15 C 0.283541 16 C -0.246311 17 C 0.719795 18 C 0.437745 19 C -0.636537 20 C 0.120828 21 C 0.342185 22 C 0.069756 23 C -0.568873 24 C 0.017739 25 C 0.199380 26 C -0.169669 27 C 0.044039 28 C -0.071195 29 C 0.014921 30 C -0.195365 31 C 0.393394 32 H 0.073094 33 H 0.108849 34 H 0.106338 35 H -0.008635 36 H 0.066174 37 H 0.147935 38 H 0.081664 39 H 0.057018 40 H 0.060012 41 H 0.104606 42 H 0.056334 43 H -0.008296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.273654 2 F -0.719784 3 F -0.308199 4 O -0.255107 6 N -0.534063 7 N -0.278245 8 N -0.372102 9 N -0.108454 10 N -0.510830 11 C 0.344345 12 C 0.474731 13 C 0.517238 14 C 0.106332 15 C 0.283541 16 C -0.139973 17 C 0.719795 18 C 0.429110 19 C -0.636537 20 C 0.120828 21 C 0.408360 22 C 0.069756 23 C -0.420939 24 C 0.017739 25 C 0.199380 26 C -0.088006 27 C 0.101057 28 C -0.071195 29 C 0.074932 30 C -0.090759 31 C 0.393394 Electronic spatial extent (au): = 101905.7535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0200 Y= -7.0461 Z= 3.7246 Tot= 7.9700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8700 YY= -278.5833 ZZ= -204.9888 XY= -9.7892 XZ= 30.7798 YZ= -42.1849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.9441 YY= -56.7693 ZZ= 16.8252 XY= -9.7892 XZ= 30.7798 YZ= -42.1849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1140.3199 YYY= -5184.9264 ZZZ= -5261.3916 XYY= -529.9032 XXY= -1394.4826 XXZ= -1170.5239 XZZ= -6.9733 YZZ= -2360.4653 YYZ= -1983.5724 XYZ= 146.9675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7424.9878 YYYY= -75542.2164 ZZZZ= -109478.7365 XXXY= -8342.6849 XXXZ= -5508.4635 YYYX= -10161.5974 YYYZ= -36689.7933 ZZZX= -1557.8018 ZZZY= -51157.3785 XXYY= -12331.4670 XXZZ= -12621.5435 YYZZ= -35291.9597 XXYZ= -9123.7459 YYXZ= -1304.6816 ZZXY= -529.1265 N-N= 2.816429806582D+03 E-N=-9.738271953062D+03 KE= 1.741038584668D+03 Exact polarizability: 190.636 -43.605 395.802 -11.139-176.439 909.343 Approx polarizability: 302.989-225.9321363.391 262.584********2479.245 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 --- -5.7925 -3.0741 -0.0017 -0.0012 0.0018 0.3286 Low frequencies --- 12.6026 14.4601 28.2720 Diagonal vibrational polarizability: 184.9590282 127.7350110 179.8080569 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 -- 12.5239 14.4089 28.2645 Red. masses -- 8.5887 4.1993 8.1674 Frc consts -- 0.0008 0.0005 0.0038 IR Inten -- 0.5011 0.1035 2.0202 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.02 0.00 -0.03 -0.01 -0.01 0.19 0.06 0.03 2 9 -0.19 0.02 0.24 0.04 -0.06 -0.03 0.05 0.05 -0.08 3 9 0.15 -0.03 -0.01 -0.06 0.01 0.00 -0.05 0.06 0.00 4 8 0.12 -0.03 0.00 0.03 0.00 0.00 -0.07 0.06 0.01 5 1 0.12 -0.03 0.02 0.03 -0.02 -0.02 -0.08 0.08 0.06 6 7 -0.08 0.04 -0.11 0.05 0.04 0.02 -0.10 -0.19 0.05 7 7 -0.03 0.02 -0.08 -0.00 0.04 0.02 -0.09 -0.12 -0.08 8 7 0.03 0.00 -0.09 0.01 0.04 0.02 -0.07 -0.06 -0.01 9 7 0.11 -0.02 -0.00 -0.02 -0.01 -0.00 0.05 0.04 0.03 10 7 -0.19 0.05 -0.10 0.09 0.03 0.02 -0.23 -0.11 -0.01 11 6 -0.09 0.04 -0.09 0.02 0.05 0.02 -0.11 -0.20 -0.04 12 6 -0.00 0.01 -0.11 0.04 0.04 0.02 -0.07 -0.10 0.07 13 6 0.10 -0.02 -0.07 -0.00 0.04 0.01 -0.05 0.03 -0.02 14 6 0.12 -0.03 0.00 -0.00 0.01 0.00 -0.05 0.06 -0.00 15 6 0.06 -0.02 0.06 -0.01 -0.01 -0.00 -0.03 0.06 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.01 -0.01 0.06 -0.03 17 6 -0.10 0.01 0.18 0.01 -0.05 -0.02 0.03 0.05 -0.06 18 6 -0.09 0.01 0.19 -0.02 -0.05 -0.02 0.04 0.05 -0.08 19 6 -0.01 -0.01 0.12 -0.05 -0.03 -0.01 0.02 0.05 -0.05 20 6 0.07 -0.02 0.06 -0.04 -0.01 -0.00 -0.02 0.06 -0.02 21 6 0.17 -0.03 0.01 -0.02 -0.00 0.00 -0.02 0.07 0.00 22 6 0.12 -0.02 0.01 -0.02 -0.01 -0.00 0.06 0.06 0.02 23 6 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 0.22 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.13 0.03 0.04 25 6 -0.00 0.00 -0.03 -0.02 -0.01 -0.00 0.09 0.01 0.04 26 6 -0.12 -0.00 -0.04 -0.24 -0.05 -0.04 -0.04 -0.03 0.00 27 6 -0.17 0.01 -0.06 -0.21 -0.04 -0.04 -0.12 -0.06 -0.01 28 6 -0.10 0.03 -0.06 0.03 0.01 0.01 -0.05 -0.05 0.02 29 6 0.03 0.03 -0.05 0.24 0.04 0.05 0.09 -0.01 0.06 30 6 0.07 0.02 -0.04 0.21 0.03 0.04 0.16 0.02 0.07 31 6 -0.15 0.04 -0.08 0.07 0.02 0.01 -0.15 -0.08 0.01 32 1 -0.14 0.06 -0.09 0.02 0.05 0.02 -0.14 -0.26 -0.07 33 1 0.03 0.00 -0.12 0.06 0.04 0.01 -0.06 -0.07 0.13 34 1 -0.05 -0.01 0.12 0.04 -0.03 -0.01 -0.01 0.06 -0.02 35 1 -0.16 0.02 0.26 -0.03 -0.06 -0.03 0.08 0.05 -0.11 36 1 0.20 -0.03 0.02 -0.03 -0.00 0.00 -0.07 0.07 -0.01 37 1 -0.04 -0.01 -0.02 -0.03 -0.02 -0.02 0.31 0.03 0.05 38 1 -0.18 -0.02 -0.03 -0.44 -0.09 -0.08 -0.11 -0.04 -0.02 39 1 -0.26 0.01 -0.07 -0.38 -0.07 -0.07 -0.23 -0.09 -0.04 40 1 0.08 0.04 -0.06 0.42 0.08 0.08 0.14 -0.00 0.08 41 1 0.16 0.02 -0.03 0.37 0.06 0.08 0.26 0.05 0.10 42 1 0.12 -0.03 -0.07 -0.03 0.04 0.02 -0.04 0.04 -0.09 43 1 0.14 -0.04 -0.11 0.01 0.05 0.02 -0.05 0.06 0.01 4 5 6 A A A Frequencies -- 30.9419 41.1243 46.4172 Red. masses -- 8.3191 6.9251 9.5960 Frc consts -- 0.0047 0.0069 0.0122 IR Inten -- 0.5676 0.9662 1.3276 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.06 0.13 -0.05 0.04 0.06 -0.11 -0.00 2 9 -0.20 0.02 0.13 -0.17 0.10 0.01 0.12 0.14 -0.10 3 9 -0.00 0.06 -0.07 0.03 -0.06 -0.04 -0.16 0.03 0.23 4 8 0.04 0.06 -0.02 -0.13 -0.04 -0.04 0.02 -0.01 -0.06 5 1 0.04 0.04 -0.05 -0.14 -0.03 0.02 0.02 -0.03 -0.06 6 7 0.30 -0.21 0.15 0.12 0.09 0.00 0.10 -0.09 0.05 7 7 0.04 -0.10 -0.06 0.17 0.03 0.13 -0.14 -0.03 -0.06 8 7 0.07 -0.02 0.03 -0.02 -0.02 0.05 -0.00 0.00 -0.01 9 7 -0.03 0.05 -0.03 -0.07 -0.05 -0.02 -0.01 -0.12 -0.01 10 7 0.07 -0.10 0.03 -0.05 0.10 -0.06 0.06 0.26 -0.14 11 6 0.18 -0.22 0.01 0.25 0.09 0.10 -0.07 -0.09 -0.03 12 6 0.23 -0.09 0.16 -0.04 0.02 -0.02 0.14 -0.03 0.06 13 6 0.01 0.09 -0.00 -0.09 -0.08 0.05 -0.01 0.04 -0.01 14 6 0.01 0.07 -0.03 -0.11 -0.05 -0.03 -0.00 -0.01 -0.01 15 6 -0.01 0.05 -0.02 -0.06 -0.02 -0.04 -0.02 0.02 0.04 16 6 -0.06 0.04 0.03 -0.12 0.02 -0.03 0.06 0.06 -0.05 17 6 -0.14 0.03 0.07 -0.10 0.06 -0.01 0.04 0.10 -0.00 18 6 -0.15 0.03 0.07 -0.03 0.06 -0.02 -0.08 0.11 0.14 19 6 -0.10 0.04 0.01 0.03 0.01 -0.04 -0.15 0.08 0.22 20 6 -0.03 0.05 -0.03 0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 -0.01 0.07 -0.03 -0.14 -0.05 -0.03 -0.00 -0.08 0.01 22 6 -0.02 0.06 -0.04 -0.05 -0.05 -0.01 0.01 -0.11 -0.01 23 6 -0.04 0.04 -0.07 0.18 -0.05 0.06 0.05 -0.11 0.00 24 6 -0.04 0.03 -0.05 0.05 -0.05 0.02 0.01 -0.11 -0.01 25 6 -0.03 0.01 -0.04 0.04 -0.03 0.01 -0.01 -0.07 -0.03 26 6 -0.01 -0.01 -0.05 -0.00 -0.01 0.02 -0.00 -0.02 0.02 27 6 0.02 -0.04 -0.04 -0.02 0.02 0.01 0.01 0.06 -0.01 28 6 0.02 -0.04 -0.00 0.00 0.03 -0.02 0.01 0.07 -0.08 29 6 -0.01 -0.02 0.01 0.05 0.01 -0.04 -0.01 0.00 -0.13 30 6 -0.03 0.00 -0.00 0.06 -0.02 -0.02 -0.02 -0.07 -0.10 31 6 0.04 -0.07 0.01 -0.02 0.07 -0.04 0.04 0.16 -0.11 32 1 0.19 -0.31 -0.04 0.40 0.14 0.14 -0.15 -0.12 -0.06 33 1 0.28 -0.04 0.25 -0.18 -0.00 -0.09 0.26 -0.02 0.11 34 1 -0.06 0.04 0.03 -0.18 0.02 -0.02 0.14 0.06 -0.14 35 1 -0.21 0.02 0.11 -0.01 0.09 -0.01 -0.10 0.12 0.17 36 1 -0.01 0.07 -0.03 -0.21 -0.04 -0.05 -0.04 -0.08 0.05 37 1 -0.05 0.03 -0.08 0.31 -0.05 0.09 0.07 -0.11 0.01 38 1 -0.00 -0.01 -0.08 -0.03 -0.02 0.04 -0.00 -0.02 0.07 39 1 0.03 -0.06 -0.05 -0.06 0.04 0.01 0.02 0.10 0.03 40 1 -0.01 -0.03 0.04 0.07 0.02 -0.06 -0.02 0.01 -0.19 41 1 -0.04 0.02 0.01 0.09 -0.03 -0.03 -0.03 -0.11 -0.14 42 1 -0.03 0.12 -0.07 -0.07 -0.10 0.11 -0.06 0.06 -0.04 43 1 0.02 0.16 0.07 -0.15 -0.13 0.05 0.02 0.08 0.00 7 8 9 A A A Frequencies -- 59.2516 74.2161 90.4005 Red. masses -- 9.8014 6.1399 8.2760 Frc consts -- 0.0203 0.0199 0.0398 IR Inten -- 0.5991 1.0708 0.3501 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 0.01 0.04 0.06 0.03 0.01 -0.06 -0.02 -0.10 2 9 -0.03 0.00 0.06 0.07 -0.03 -0.02 -0.04 -0.09 0.11 3 9 0.12 0.00 -0.06 -0.10 0.04 0.07 -0.03 0.12 -0.04 4 8 0.05 0.03 0.02 0.00 0.01 0.02 0.05 0.11 0.05 5 1 0.05 0.00 0.08 -0.00 0.04 0.02 0.06 0.09 -0.01 6 7 -0.11 -0.02 0.04 -0.13 -0.04 -0.06 -0.22 -0.04 0.13 7 7 -0.10 0.00 -0.01 0.30 -0.07 -0.01 0.15 0.00 0.05 8 7 0.01 0.02 0.02 -0.00 -0.06 -0.04 0.03 0.05 0.10 9 7 -0.20 -0.01 -0.04 0.01 0.04 -0.01 0.04 -0.08 0.04 10 7 0.36 0.06 0.08 0.11 -0.05 0.05 -0.05 0.23 -0.18 11 6 -0.16 -0.02 0.00 0.22 -0.05 -0.02 -0.00 -0.06 0.08 12 6 -0.01 0.00 0.05 -0.25 -0.04 -0.07 -0.19 0.03 0.14 13 6 0.03 0.04 0.02 0.03 -0.02 -0.04 0.02 0.14 0.08 14 6 0.03 0.03 0.02 0.04 0.01 -0.00 0.02 0.11 0.05 15 6 0.02 0.02 0.01 0.03 0.01 0.00 0.02 0.08 0.02 16 6 -0.02 0.02 0.05 0.07 -0.01 -0.03 0.00 0.03 0.07 17 6 0.02 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.09 0.01 -0.04 -0.12 -0.01 0.10 0.04 -0.04 -0.09 19 6 0.13 0.01 -0.08 -0.16 0.01 0.12 0.05 0.01 -0.12 20 6 0.09 0.01 -0.04 -0.07 0.02 0.06 0.02 0.07 -0.05 21 6 -0.04 0.03 0.00 0.07 0.03 0.00 -0.00 0.07 0.05 22 6 -0.04 0.01 -0.01 0.05 0.03 0.00 0.00 -0.01 0.00 23 6 0.12 -0.02 0.01 0.00 0.04 -0.01 -0.03 -0.11 -0.08 24 6 -0.13 -0.03 -0.03 -0.02 0.04 -0.02 0.03 -0.13 -0.01 25 6 -0.21 -0.05 -0.05 -0.06 0.02 -0.03 0.05 -0.14 -0.00 26 6 -0.21 -0.05 -0.05 -0.07 0.01 -0.04 0.05 -0.10 0.03 27 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.03 0.05 -0.05 0.01 28 6 -0.07 -0.02 -0.02 -0.04 -0.01 -0.01 0.04 -0.05 -0.05 29 6 -0.15 -0.04 -0.04 -0.07 0.00 -0.00 0.05 -0.08 -0.08 30 6 -0.23 -0.05 -0.05 -0.08 0.02 -0.01 0.05 -0.13 -0.05 31 6 0.14 0.02 0.03 0.03 -0.02 0.02 0.00 0.06 -0.10 32 1 -0.25 -0.04 -0.02 0.41 -0.06 -0.00 0.05 -0.11 0.05 33 1 0.06 0.01 0.08 -0.52 -0.03 -0.10 -0.33 0.07 0.18 34 1 -0.07 0.01 0.10 0.16 -0.01 -0.08 -0.01 0.03 0.12 35 1 0.11 0.01 -0.06 -0.18 -0.03 0.14 0.07 -0.07 -0.14 36 1 -0.14 0.03 -0.02 0.07 0.03 -0.00 -0.01 0.06 0.10 37 1 0.24 -0.03 0.02 -0.01 0.04 -0.02 -0.05 -0.13 -0.13 38 1 -0.23 -0.05 -0.05 -0.06 0.01 -0.05 0.05 -0.11 0.05 39 1 -0.09 -0.03 -0.03 -0.04 -0.02 -0.04 0.05 -0.02 0.04 40 1 -0.13 -0.03 -0.03 -0.06 0.00 0.01 0.04 -0.08 -0.11 41 1 -0.25 -0.05 -0.06 -0.08 0.03 -0.00 0.05 -0.16 -0.08 42 1 0.03 0.04 0.01 0.04 -0.02 -0.09 -0.01 0.16 0.01 43 1 0.03 0.04 0.02 0.04 -0.00 -0.03 0.02 0.20 0.13 10 11 12 A A A Frequencies -- 101.6540 128.5715 138.7202 Red. masses -- 6.7360 7.9579 9.7206 Frc consts -- 0.0410 0.0775 0.1102 IR Inten -- 2.1441 1.6449 0.8644 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.03 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.04 -0.02 0.03 0.07 -0.02 -0.08 -0.18 0.03 0.07 3 9 -0.10 0.04 0.07 0.11 0.01 -0.18 -0.21 -0.00 0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 -0.04 -0.03 -0.03 5 1 -0.03 0.01 0.11 -0.20 0.13 0.02 -0.04 -0.01 -0.05 6 7 0.19 -0.02 -0.10 0.06 0.05 -0.01 -0.09 0.03 0.09 7 7 -0.01 0.01 -0.16 -0.08 -0.01 0.10 0.01 0.00 0.14 8 7 -0.13 0.03 -0.14 0.01 -0.07 0.05 0.10 -0.02 0.12 9 7 0.15 -0.03 0.09 0.25 0.04 0.10 0.28 0.01 0.01 10 7 0.08 0.10 0.04 0.16 0.21 -0.03 0.18 -0.26 0.07 11 6 0.17 -0.02 -0.13 -0.05 0.06 0.07 -0.10 0.03 0.12 12 6 0.00 0.02 -0.11 0.08 -0.04 -0.02 0.03 -0.01 0.10 13 6 -0.07 0.06 -0.13 -0.02 -0.14 0.05 0.01 -0.04 0.09 14 6 -0.03 0.02 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.04 0.02 -0.02 -0.06 16 6 -0.11 0.02 0.08 0.03 0.01 -0.06 0.01 -0.01 -0.06 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 18 6 0.16 -0.01 -0.15 -0.15 -0.00 0.06 0.10 -0.00 -0.11 19 6 0.13 0.00 -0.14 -0.14 0.00 0.04 0.08 -0.01 -0.08 20 6 -0.02 0.03 0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.07 0.02 0.06 -0.04 -0.01 22 6 0.12 -0.02 0.08 0.14 0.08 0.05 0.16 -0.03 0.00 23 6 -0.06 -0.03 0.03 0.03 0.02 -0.03 0.00 0.02 -0.01 24 6 0.03 -0.03 0.06 0.15 0.00 0.05 0.15 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 0.06 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.08 0.02 -0.01 0.08 -0.07 27 6 -0.07 -0.02 0.05 -0.12 -0.10 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.14 -0.10 0.01 -0.12 0.09 -0.14 29 6 -0.08 -0.04 0.03 -0.13 -0.10 0.01 -0.09 0.08 -0.14 30 6 -0.06 -0.05 0.04 -0.04 -0.07 0.03 0.00 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.00 0.00 -0.01 -0.01 -0.08 32 1 0.29 -0.05 -0.13 -0.10 0.12 0.10 -0.18 0.05 0.12 33 1 -0.04 0.03 -0.09 0.16 -0.07 -0.07 0.07 -0.02 0.09 34 1 -0.18 0.02 0.16 0.10 0.01 -0.09 -0.03 -0.01 -0.05 35 1 0.30 -0.01 -0.29 -0.23 -0.01 0.12 0.19 0.02 -0.18 36 1 0.15 -0.01 0.10 0.15 0.07 0.00 0.08 -0.04 -0.00 37 1 -0.15 -0.04 0.00 -0.06 0.00 -0.08 -0.12 0.04 -0.02 38 1 -0.04 -0.03 0.08 0.01 -0.07 0.02 0.02 0.08 -0.05 39 1 -0.07 -0.01 0.06 -0.15 -0.11 -0.00 -0.14 0.10 -0.10 40 1 -0.09 -0.04 0.01 -0.17 -0.11 0.01 -0.12 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.13 42 1 -0.09 0.07 -0.18 0.08 -0.18 0.13 -0.01 -0.04 0.13 43 1 0.01 0.10 -0.16 -0.12 -0.24 0.03 -0.06 -0.05 0.14 13 14 15 A A A Frequencies -- 160.0252 162.9487 179.6306 Red. masses -- 7.7214 8.8757 9.1858 Frc consts -- 0.1165 0.1389 0.1746 IR Inten -- 6.8769 8.0958 2.3301 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.10 -0.07 -0.01 0.08 0.01 0.04 -0.12 0.10 2 9 -0.02 -0.10 0.16 -0.19 0.12 -0.02 -0.11 -0.03 0.07 3 9 -0.14 0.07 0.19 -0.13 -0.14 0.15 -0.09 0.25 -0.10 4 8 -0.19 0.02 0.08 0.17 -0.08 -0.07 -0.06 0.03 -0.17 5 1 -0.21 0.15 0.13 0.18 -0.16 -0.16 -0.08 0.10 0.01 6 7 0.09 0.05 -0.09 -0.09 -0.01 0.00 -0.04 0.01 -0.06 7 7 -0.09 -0.05 0.09 0.08 0.00 -0.02 0.04 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.13 0.02 0.01 0.14 -0.08 -0.00 9 7 -0.11 0.08 -0.04 -0.00 0.10 -0.02 -0.00 -0.09 0.01 10 7 -0.07 0.07 -0.13 -0.01 0.32 -0.05 -0.11 0.02 0.09 11 6 -0.02 0.06 0.04 -0.05 -0.01 -0.02 -0.07 0.02 -0.01 12 6 0.07 -0.08 -0.11 0.03 0.01 0.02 0.09 -0.05 -0.06 13 6 0.00 -0.21 0.02 0.06 0.04 -0.01 0.09 -0.10 -0.00 14 6 -0.01 -0.00 0.04 0.05 -0.06 -0.07 0.05 0.00 -0.06 15 6 0.04 0.03 0.05 0.05 -0.11 -0.12 0.15 0.11 -0.13 16 6 0.07 -0.00 0.07 0.05 -0.06 -0.16 0.19 0.09 -0.15 17 6 0.05 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.07 18 6 0.10 -0.04 -0.02 0.06 0.02 -0.04 -0.09 0.03 -0.08 19 6 0.06 -0.00 -0.01 0.05 -0.03 -0.00 -0.07 0.04 -0.11 20 6 -0.00 0.03 0.07 -0.00 -0.10 -0.02 0.03 0.13 -0.12 21 6 0.04 0.09 0.01 -0.02 -0.01 -0.08 0.07 -0.09 0.00 22 6 -0.03 0.10 -0.03 -0.01 0.06 -0.02 0.07 -0.10 0.02 23 6 0.00 0.05 -0.09 0.01 0.10 -0.00 -0.11 -0.06 0.06 24 6 -0.08 0.04 -0.07 0.01 0.10 -0.00 -0.10 -0.05 0.03 25 6 -0.05 -0.01 -0.06 0.01 0.03 0.04 -0.10 -0.02 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.01 -0.06 0.01 0.08 27 6 0.09 -0.06 -0.05 -0.01 -0.16 0.03 0.04 0.04 0.10 28 6 0.10 -0.06 -0.02 -0.04 -0.17 0.12 0.07 0.05 0.12 29 6 0.07 -0.03 0.00 -0.04 -0.11 0.18 0.03 0.02 0.09 30 6 -0.01 -0.00 -0.02 -0.02 0.00 0.14 -0.06 -0.01 0.07 31 6 0.05 -0.04 -0.05 -0.02 -0.06 0.09 0.01 0.05 0.11 32 1 -0.04 0.16 0.09 -0.12 -0.03 -0.04 -0.17 0.07 0.01 33 1 0.13 -0.14 -0.20 0.04 0.02 0.04 0.15 -0.08 -0.10 34 1 0.08 0.00 0.10 0.02 -0.06 -0.20 0.27 0.09 -0.15 35 1 0.13 -0.06 -0.06 0.07 0.06 -0.02 -0.17 0.00 -0.02 36 1 0.08 0.09 -0.02 -0.06 -0.01 -0.14 0.06 -0.09 0.04 37 1 0.04 0.03 -0.10 0.01 0.11 0.01 -0.17 -0.05 0.06 38 1 -0.01 -0.03 -0.13 0.04 -0.03 -0.08 -0.08 0.01 0.10 39 1 0.12 -0.08 -0.06 0.00 -0.23 -0.03 0.07 0.05 0.11 40 1 0.09 -0.03 0.05 -0.07 -0.12 0.25 0.06 0.03 0.08 41 1 -0.04 0.01 -0.01 -0.04 0.08 0.19 -0.09 -0.01 0.07 42 1 0.14 -0.26 0.08 -0.00 0.06 -0.02 0.14 -0.12 0.04 43 1 -0.09 -0.32 -0.03 0.08 0.09 0.03 0.01 -0.15 0.01 16 17 18 A A A Frequencies -- 191.6078 223.8255 247.2919 Red. masses -- 7.6240 7.4037 7.0313 Frc consts -- 0.1649 0.2185 0.2533 IR Inten -- 1.6361 6.0335 1.2769 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.00 -0.10 0.14 -0.00 -0.06 0.12 2 9 0.01 -0.09 0.13 0.12 -0.06 -0.00 -0.09 -0.01 0.08 3 9 -0.02 0.12 0.04 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.05 -0.01 -0.04 -0.14 -0.12 0.03 0.16 5 1 0.01 0.04 -0.09 -0.01 -0.06 0.09 -0.13 0.12 0.07 6 7 0.02 -0.01 -0.07 -0.03 0.00 0.04 0.07 -0.02 0.06 7 7 -0.00 -0.02 -0.05 0.03 -0.00 0.04 -0.11 0.06 -0.08 8 7 -0.00 -0.02 -0.05 0.04 -0.00 0.04 -0.20 0.11 -0.03 9 7 -0.16 -0.02 -0.06 0.03 0.03 -0.10 0.04 -0.00 -0.00 10 7 0.16 0.02 0.07 0.05 0.11 -0.13 0.02 0.01 -0.11 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.02 12 6 0.01 -0.02 -0.07 0.00 -0.00 0.04 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.00 0.02 -0.07 0.07 -0.00 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.00 -0.08 0.07 0.10 0.13 -0.01 -0.10 16 6 0.12 0.03 0.01 -0.16 0.06 0.17 0.29 -0.03 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.02 0.06 0.09 -0.01 -0.05 18 6 0.02 -0.01 0.02 0.00 0.02 -0.02 -0.03 -0.02 0.06 19 6 0.03 0.02 -0.01 -0.01 0.03 -0.02 0.02 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.12 -0.03 -0.05 0.02 -0.12 -0.03 -0.06 -0.00 0.03 22 6 -0.24 -0.03 -0.07 0.03 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.27 0.00 0.09 -0.07 0.08 0.09 -0.07 0.02 0.08 24 6 0.15 0.01 0.04 -0.01 0.12 -0.05 -0.01 0.04 0.00 25 6 0.18 0.02 0.06 0.03 0.15 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.05 0.07 0.04 -0.18 0.02 0.00 -0.10 27 6 -0.12 -0.00 0.00 0.02 -0.13 -0.14 0.02 -0.06 -0.08 28 6 -0.20 -0.02 -0.02 -0.02 -0.16 -0.04 0.02 -0.07 -0.06 29 6 -0.11 -0.02 -0.02 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.10 0.01 0.03 0.02 0.13 0.01 -0.00 0.06 -0.03 31 6 -0.11 -0.00 -0.00 -0.00 -0.15 -0.04 0.03 -0.08 -0.07 32 1 0.00 0.00 -0.05 -0.03 0.00 0.04 0.17 -0.09 -0.05 33 1 0.02 -0.03 -0.08 -0.00 0.00 0.04 -0.16 0.12 0.12 34 1 0.17 0.03 0.01 -0.20 0.07 0.22 0.38 -0.03 -0.24 35 1 -0.04 -0.03 0.06 0.07 0.01 -0.09 -0.15 -0.01 0.18 36 1 -0.12 -0.03 -0.02 0.04 -0.12 -0.01 -0.14 -0.01 0.07 37 1 0.51 0.01 0.17 -0.14 0.15 0.17 -0.14 0.06 0.11 38 1 0.12 0.02 0.08 0.13 0.07 -0.29 0.05 0.02 -0.16 39 1 -0.20 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.08 -0.10 40 1 -0.15 -0.02 -0.04 -0.04 -0.05 0.20 0.01 -0.02 0.06 41 1 0.16 0.01 0.04 0.01 0.22 0.08 -0.01 0.08 -0.02 42 1 0.05 -0.02 -0.04 -0.07 0.01 0.03 -0.11 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.02 0.05 0.02 0.07 -0.08 19 20 21 A A A Frequencies -- 277.6209 286.4959 292.8400 Red. masses -- 9.8361 6.1383 6.8566 Frc consts -- 0.4467 0.2968 0.3464 IR Inten -- 3.5950 2.7063 1.5132 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.13 -0.14 -0.02 0.04 -0.04 0.07 0.02 2 9 -0.09 0.19 -0.15 -0.01 0.02 -0.03 -0.01 0.03 0.02 3 9 -0.10 0.08 -0.11 -0.01 -0.02 -0.00 -0.02 0.14 -0.06 4 8 0.18 0.05 0.40 -0.09 0.03 0.10 0.31 -0.13 -0.12 5 1 0.19 -0.01 0.21 -0.10 0.14 -0.02 0.36 -0.39 -0.18 6 7 0.01 0.03 -0.11 -0.04 -0.01 -0.01 0.08 0.02 -0.01 7 7 0.02 -0.07 0.06 0.08 0.02 -0.05 -0.15 -0.06 0.12 8 7 0.07 -0.13 -0.01 0.12 0.04 -0.02 -0.23 -0.11 0.03 9 7 -0.15 -0.01 0.03 0.05 0.01 0.01 0.09 0.05 0.07 10 7 0.10 -0.04 -0.10 -0.12 -0.03 -0.07 -0.05 -0.04 -0.06 11 6 -0.02 0.04 -0.00 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.07 -0.09 -0.11 0.07 0.03 0.01 -0.12 -0.08 -0.04 13 6 0.11 -0.04 0.00 0.04 0.01 -0.02 -0.05 -0.01 0.04 14 6 0.10 0.07 0.11 0.02 0.02 0.01 0.00 -0.07 0.02 15 6 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.03 -0.00 0.01 16 6 -0.06 -0.01 -0.02 -0.04 -0.00 0.01 0.05 0.02 -0.02 17 6 -0.04 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.01 18 6 -0.02 0.02 -0.08 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.06 -0.01 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.00 21 6 0.07 0.07 0.11 0.08 -0.01 0.03 -0.11 -0.03 -0.03 22 6 -0.05 0.01 0.05 -0.03 -0.01 -0.00 0.00 0.04 0.05 23 6 -0.07 -0.01 0.10 0.30 0.03 0.14 0.07 0.03 0.04 24 6 -0.07 -0.01 0.04 0.13 0.03 0.04 0.08 0.02 0.04 25 6 0.05 -0.01 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.10 -0.03 0.00 -0.18 -0.04 -0.07 -0.09 -0.05 -0.02 27 6 0.00 -0.04 -0.04 0.01 -0.03 -0.03 0.00 -0.01 -0.01 28 6 -0.07 -0.05 -0.12 0.20 0.01 0.01 0.11 0.01 -0.02 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 30 6 0.10 -0.00 -0.04 -0.18 -0.01 -0.05 -0.09 -0.04 -0.04 31 6 -0.05 -0.05 -0.13 0.19 -0.00 0.01 0.11 0.01 -0.03 32 1 -0.08 0.12 0.04 -0.09 -0.04 -0.07 0.16 0.10 0.14 33 1 0.12 -0.14 -0.20 0.09 0.04 0.04 -0.16 -0.12 -0.13 34 1 -0.11 -0.02 0.02 -0.05 -0.01 0.01 0.04 0.02 -0.02 35 1 0.00 -0.00 -0.11 0.02 -0.00 -0.04 -0.02 0.02 0.02 36 1 0.03 0.07 0.16 0.20 -0.02 0.10 -0.17 -0.02 -0.14 37 1 -0.06 0.00 0.12 0.49 0.04 0.21 0.07 0.03 0.03 38 1 0.16 -0.02 -0.01 -0.30 -0.06 -0.11 -0.15 -0.06 -0.03 39 1 -0.01 -0.00 -0.01 0.01 -0.04 -0.04 -0.01 0.01 0.01 40 1 0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.00 -0.01 -0.04 41 1 0.16 -0.04 -0.06 -0.28 -0.03 -0.07 -0.13 -0.07 -0.07 42 1 0.20 -0.04 -0.10 0.03 0.00 0.03 -0.06 0.02 -0.11 43 1 0.08 -0.03 0.03 0.03 -0.00 -0.02 0.01 0.06 0.05 22 23 24 A A A Frequencies -- 312.0668 344.0914 357.5697 Red. masses -- 10.2698 6.2826 5.6455 Frc consts -- 0.5893 0.4383 0.4253 IR Inten -- 4.3967 7.2971 9.7247 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.19 -0.20 -0.00 0.04 -0.06 -0.03 -0.01 0.02 2 9 -0.01 0.05 -0.03 -0.06 0.13 -0.07 -0.04 -0.04 -0.01 3 9 -0.02 0.03 -0.03 -0.05 0.22 -0.10 0.03 -0.19 0.02 4 8 0.10 0.04 0.29 -0.09 -0.19 -0.00 0.04 0.15 -0.21 5 1 0.12 0.02 -0.15 -0.11 -0.10 0.03 0.04 0.17 -0.12 6 7 0.06 0.03 0.01 0.00 -0.02 0.11 0.05 0.02 0.03 7 7 -0.11 -0.03 0.10 -0.03 0.08 -0.05 -0.10 -0.02 0.09 8 7 -0.15 -0.07 0.03 -0.06 0.13 -0.00 -0.13 -0.05 0.03 9 7 0.08 -0.10 -0.17 -0.11 0.03 -0.02 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.17 0.02 0.00 0.02 0.03 0.00 -0.02 11 6 0.03 0.03 0.07 0.03 -0.03 0.00 0.03 0.02 0.08 12 6 -0.08 -0.04 -0.01 -0.06 0.09 0.11 -0.08 -0.03 0.02 13 6 0.01 0.01 0.02 -0.01 -0.07 0.02 0.05 0.02 0.02 14 6 0.04 0.06 0.03 0.04 -0.19 0.04 0.07 0.11 0.02 15 6 0.00 -0.00 0.00 0.04 -0.07 0.05 -0.03 0.04 -0.01 16 6 -0.02 -0.01 0.02 0.02 -0.05 0.01 0.03 0.02 -0.06 17 6 -0.01 0.00 0.01 0.02 -0.04 -0.00 -0.01 0.01 -0.05 18 6 0.01 -0.00 -0.01 0.05 -0.05 -0.00 -0.02 0.01 -0.07 19 6 -0.01 0.02 -0.01 -0.01 -0.11 0.04 -0.06 0.03 -0.03 20 6 -0.02 0.00 -0.02 0.03 -0.05 0.04 -0.07 0.01 -0.02 21 6 0.04 0.02 -0.03 0.27 -0.09 0.05 0.31 0.02 0.13 22 6 0.06 -0.14 -0.15 -0.01 0.03 0.01 -0.00 0.00 0.02 23 6 0.12 -0.05 -0.13 0.07 0.01 -0.03 0.09 -0.01 0.05 24 6 0.07 -0.02 -0.12 -0.04 0.00 -0.02 -0.05 -0.01 0.01 25 6 -0.00 0.13 -0.11 -0.00 -0.02 -0.00 -0.02 0.01 0.00 26 6 -0.03 0.15 -0.09 0.02 -0.00 0.01 0.02 0.01 -0.01 27 6 -0.00 0.04 -0.03 0.01 0.01 0.01 0.02 -0.00 -0.01 28 6 -0.02 0.01 0.17 -0.03 0.00 0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.02 0.16 0.01 -0.00 -0.00 0.01 0.01 0.00 30 6 -0.06 0.13 0.07 0.03 -0.01 0.01 0.03 0.02 0.00 31 6 -0.02 -0.01 0.22 -0.04 0.01 0.00 -0.03 -0.02 -0.02 32 1 0.10 0.08 0.11 0.08 -0.11 -0.04 0.10 0.05 0.10 33 1 -0.10 -0.07 -0.06 -0.10 0.15 0.20 -0.12 -0.05 -0.02 34 1 -0.03 -0.01 0.02 0.02 -0.05 0.01 0.07 0.02 -0.10 35 1 0.03 -0.02 -0.04 0.08 -0.05 -0.03 0.02 0.00 -0.11 36 1 0.02 -0.00 0.10 0.60 -0.08 -0.01 0.61 -0.00 0.25 37 1 0.16 -0.04 -0.10 0.18 -0.00 -0.02 0.23 -0.01 0.08 38 1 -0.05 0.15 -0.13 0.03 -0.00 0.03 0.04 0.01 -0.02 39 1 0.04 -0.09 -0.12 0.02 0.02 0.02 0.04 -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 0.26 0.17 0.06 -0.01 0.01 0.05 0.03 0.01 42 1 0.06 0.01 -0.07 -0.11 -0.07 0.17 0.16 -0.01 -0.04 43 1 0.01 0.02 0.03 0.09 -0.11 -0.11 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 373.1610 399.9284 405.7461 Red. masses -- 7.7837 4.4973 2.9224 Frc consts -- 0.6386 0.4238 0.2835 IR Inten -- 1.7961 21.2340 0.0849 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 2 9 0.06 -0.02 -0.19 -0.09 0.14 -0.09 0.00 -0.00 0.00 3 9 -0.06 0.05 0.19 0.05 0.08 -0.01 0.00 0.00 -0.00 4 8 0.01 0.03 -0.02 -0.08 0.11 -0.14 -0.01 -0.00 0.00 5 1 0.00 0.04 0.06 -0.10 0.16 0.32 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 -0.00 0.02 -0.05 -0.00 0.00 -0.01 7 7 -0.04 -0.00 0.02 0.01 -0.05 0.05 0.00 -0.01 0.01 8 7 -0.05 -0.00 0.00 0.03 -0.08 0.02 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 -0.02 0.03 0.02 -0.00 0.00 0.00 12 6 -0.03 -0.00 0.01 0.03 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.04 0.15 -0.03 -0.01 0.02 -0.00 14 6 0.02 0.01 0.01 -0.01 0.07 0.00 -0.01 -0.00 -0.00 15 6 0.09 0.03 -0.10 -0.03 -0.01 0.06 -0.00 -0.00 0.00 16 6 -0.10 0.01 0.04 0.06 -0.14 0.03 0.00 -0.00 -0.00 17 6 -0.23 -0.04 0.09 0.06 -0.16 0.02 0.00 0.00 -0.00 18 6 -0.27 -0.05 0.22 0.08 -0.17 0.08 -0.00 0.00 0.00 19 6 0.29 -0.08 -0.23 0.03 -0.12 0.04 0.00 -0.00 0.00 20 6 0.28 0.00 -0.16 0.01 -0.01 0.10 0.00 -0.00 0.00 21 6 0.06 -0.00 0.01 -0.04 0.04 0.02 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.20 -0.04 -0.04 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.20 0.04 0.04 28 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.20 -0.04 -0.04 30 6 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.20 0.04 0.04 31 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 32 1 0.02 0.01 0.02 -0.05 0.08 0.05 -0.01 0.01 0.00 33 1 -0.04 -0.00 0.00 0.05 -0.10 -0.12 0.01 -0.01 -0.01 34 1 -0.09 0.00 0.11 0.17 -0.14 0.11 0.01 -0.00 -0.00 35 1 -0.45 0.03 0.44 0.03 -0.21 0.10 -0.00 0.00 0.01 36 1 0.10 -0.00 0.03 -0.08 0.03 0.05 -0.00 -0.00 -0.00 37 1 0.03 0.00 0.01 -0.02 -0.02 -0.01 0.04 -0.01 0.00 38 1 0.00 -0.01 0.01 0.02 0.02 -0.03 -0.45 -0.09 -0.09 39 1 0.00 0.00 0.01 -0.03 -0.02 -0.03 0.42 0.08 0.08 40 1 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.44 -0.08 -0.09 41 1 0.01 -0.01 -0.00 -0.04 0.03 0.00 0.42 0.08 0.09 42 1 0.02 0.01 -0.01 -0.22 0.25 -0.31 -0.05 0.04 -0.04 43 1 0.03 0.00 -0.00 0.08 0.42 0.16 0.01 0.06 0.02 28 29 30 A A A Frequencies -- 412.3268 439.1899 455.1221 Red. masses -- 2.3679 5.6183 10.1452 Frc consts -- 0.2372 0.6385 1.2381 IR Inten -- 1.4594 2.9117 122.7380 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.07 0.00 0.01 -0.01 2 9 0.03 -0.06 0.04 -0.01 -0.01 -0.00 -0.21 -0.25 -0.20 3 9 0.02 -0.00 0.00 0.00 0.02 -0.01 0.27 0.13 0.20 4 8 -0.04 -0.09 0.07 0.04 -0.03 -0.04 0.08 -0.01 0.07 5 1 -0.03 -0.08 -0.12 0.06 -0.10 -0.28 0.10 -0.15 0.29 6 7 -0.01 0.02 -0.03 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 7 7 0.02 -0.04 0.05 0.05 0.01 -0.04 0.02 0.01 -0.01 8 7 0.04 -0.06 0.02 0.04 0.02 -0.01 0.01 0.01 -0.00 9 7 -0.02 0.01 0.00 0.03 -0.12 0.18 -0.01 -0.00 -0.01 10 7 0.01 0.00 0.00 0.07 0.03 -0.05 -0.02 0.00 0.01 11 6 -0.02 0.03 0.02 -0.01 -0.01 -0.04 -0.00 -0.01 -0.00 12 6 0.03 -0.04 -0.03 0.04 0.01 -0.02 0.01 0.01 0.01 13 6 -0.10 0.15 -0.04 -0.01 -0.05 0.02 -0.03 -0.04 0.00 14 6 -0.05 -0.07 -0.00 -0.05 -0.00 0.05 -0.03 0.01 0.01 15 6 -0.02 -0.01 -0.00 -0.03 -0.00 0.04 -0.06 0.12 -0.01 16 6 0.02 0.05 -0.06 0.02 0.01 -0.02 -0.07 0.17 -0.12 17 6 -0.01 0.06 -0.02 -0.01 0.01 -0.01 -0.14 -0.04 -0.29 18 6 -0.03 0.07 -0.00 -0.03 0.01 0.01 0.03 -0.01 -0.11 19 6 0.03 0.02 -0.00 0.03 -0.03 -0.02 -0.07 -0.18 0.17 20 6 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.07 0.14 0.27 21 6 0.08 -0.04 0.02 -0.09 0.02 0.09 0.02 0.01 0.00 22 6 0.01 0.00 0.01 0.03 0.01 0.13 -0.01 0.00 -0.01 23 6 0.03 0.00 -0.01 0.12 -0.16 0.03 -0.01 -0.00 -0.00 24 6 -0.03 0.00 -0.01 -0.06 -0.16 0.09 0.01 -0.01 -0.01 25 6 -0.02 -0.01 -0.00 -0.18 0.11 -0.04 0.04 0.01 -0.00 26 6 0.02 0.00 0.01 0.01 0.11 -0.08 0.00 0.01 -0.01 27 6 0.00 0.00 0.00 0.11 0.02 -0.04 -0.02 -0.00 -0.01 28 6 -0.01 -0.00 -0.00 -0.06 -0.04 -0.03 0.01 0.00 0.01 29 6 0.03 0.01 0.00 0.07 0.10 0.07 -0.02 -0.01 -0.00 30 6 -0.01 -0.01 -0.00 -0.02 0.17 0.00 0.00 -0.00 -0.00 31 6 -0.03 -0.00 -0.01 -0.14 -0.16 -0.03 0.03 0.01 0.02 32 1 -0.06 0.07 0.04 -0.03 -0.03 -0.05 -0.01 -0.02 -0.01 33 1 0.06 -0.07 -0.08 0.07 0.02 -0.01 0.02 0.01 0.02 34 1 0.01 0.05 -0.11 0.04 0.02 -0.07 -0.00 0.16 0.04 35 1 -0.02 0.11 0.02 -0.04 0.03 0.03 0.21 0.27 -0.07 36 1 0.21 -0.04 0.01 -0.16 0.02 0.05 0.06 0.00 0.03 37 1 0.07 0.00 0.00 0.21 -0.27 -0.09 -0.02 -0.01 -0.01 38 1 0.06 0.01 0.02 0.13 0.15 -0.17 -0.02 0.00 -0.01 39 1 0.00 0.00 0.00 0.25 -0.00 -0.05 -0.05 -0.01 -0.02 40 1 0.07 0.01 0.01 0.19 0.10 0.21 -0.05 -0.01 -0.01 41 1 -0.01 -0.01 -0.00 0.06 0.23 0.05 -0.02 0.00 -0.00 42 1 -0.44 0.30 -0.35 0.08 -0.09 0.12 0.08 -0.10 0.11 43 1 0.12 0.54 0.18 -0.08 -0.15 -0.04 -0.12 -0.16 -0.04 31 32 33 A A A Frequencies -- 464.2765 485.4759 499.0464 Red. masses -- 5.7964 4.7474 1.2275 Frc consts -- 0.7361 0.6592 0.1801 IR Inten -- 1.0698 11.1452 20.7700 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 -0.00 0.03 -0.00 -0.02 0.01 -0.00 2 9 0.01 0.00 0.02 0.03 -0.01 0.00 0.01 0.00 0.02 3 9 -0.02 -0.02 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 0.00 -0.04 -0.02 -0.06 0.01 -0.03 0.03 -0.02 -0.01 5 1 0.01 -0.06 -0.02 -0.09 0.11 0.37 -0.00 -0.10 0.97 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 7 7 0.03 0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.02 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 9 7 -0.10 -0.08 0.08 -0.02 -0.06 0.05 0.00 -0.01 -0.01 10 7 -0.10 -0.01 -0.06 -0.01 0.00 -0.02 -0.00 0.01 0.02 11 6 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.01 0.01 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 -0.01 -0.03 0.06 0.06 -0.02 -0.00 0.00 -0.02 0.00 15 6 -0.05 -0.01 0.06 0.23 -0.05 -0.19 -0.02 0.01 0.01 16 6 0.05 0.02 -0.04 -0.15 0.01 0.09 0.02 0.01 -0.01 17 6 0.01 0.03 -0.01 -0.02 0.03 0.01 0.04 0.02 -0.03 18 6 -0.06 0.04 0.01 0.09 0.02 -0.09 -0.04 0.02 -0.00 19 6 0.06 -0.01 -0.07 -0.21 -0.02 0.20 0.01 0.01 -0.03 20 6 -0.03 -0.01 -0.00 0.19 -0.07 -0.13 -0.02 0.01 -0.01 21 6 0.04 -0.01 0.10 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.00 0.05 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.12 -0.10 -0.04 -0.01 -0.07 0.01 0.02 -0.02 0.01 24 6 0.05 -0.09 0.08 -0.00 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.26 0.13 0.06 0.02 0.04 0.01 -0.01 -0.01 -0.03 26 6 0.03 0.07 -0.03 0.01 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.16 -0.03 -0.07 -0.02 -0.00 -0.01 0.01 0.01 -0.02 28 6 0.08 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.00 30 6 0.01 0.11 0.01 -0.00 0.05 0.00 -0.00 -0.01 -0.01 31 6 0.29 -0.03 0.06 0.04 -0.04 0.01 -0.02 -0.00 0.02 32 1 -0.02 -0.01 -0.02 0.02 0.02 0.02 -0.00 -0.01 0.00 33 1 0.04 0.00 -0.00 -0.06 -0.01 -0.02 -0.00 0.01 0.01 34 1 0.08 0.02 -0.10 -0.42 0.01 0.23 -0.02 0.01 0.10 35 1 -0.12 0.04 0.07 0.24 0.04 -0.22 -0.12 0.01 0.07 36 1 0.15 -0.01 0.10 -0.06 0.01 -0.03 -0.01 0.01 -0.04 37 1 -0.17 -0.17 -0.15 0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.11 0.05 -0.13 -0.00 0.03 -0.04 0.00 0.01 -0.01 39 1 -0.39 -0.09 -0.13 -0.04 -0.01 -0.03 0.03 -0.01 -0.03 40 1 -0.43 -0.03 0.01 -0.06 0.01 0.03 0.03 -0.00 -0.01 41 1 -0.15 0.10 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.00 42 1 -0.03 -0.01 0.01 -0.10 0.13 -0.14 -0.03 -0.01 0.00 43 1 0.01 0.00 -0.00 0.19 0.22 0.05 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 531.9082 543.3633 556.1922 Red. masses -- 7.7695 5.9486 6.0632 Frc consts -- 1.2951 1.0348 1.1051 IR Inten -- 13.6849 320.4947 5.6991 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.23 0.16 0.01 0.04 -0.02 -0.07 -0.05 0.00 2 9 -0.01 0.01 -0.02 -0.05 0.06 -0.05 0.02 0.01 0.03 3 9 0.02 -0.01 0.01 0.07 -0.06 0.10 -0.01 0.03 0.01 4 8 -0.03 0.00 0.04 0.05 -0.10 0.08 0.07 0.01 -0.03 5 1 -0.01 0.07 -0.54 0.08 -0.27 -0.02 0.11 -0.22 -0.09 6 7 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 -0.01 7 7 -0.02 0.00 0.02 0.02 0.01 0.00 0.05 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 0.02 -0.15 -0.04 0.01 -0.04 0.00 -0.13 0.04 -0.01 10 7 -0.07 0.09 0.21 0.02 -0.02 -0.07 -0.10 -0.01 0.04 11 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.02 12 6 -0.02 -0.00 0.01 0.02 0.00 0.01 0.05 0.00 -0.01 13 6 0.03 0.01 -0.02 -0.12 -0.03 -0.03 -0.17 -0.04 -0.01 14 6 0.03 -0.01 -0.05 -0.09 -0.03 -0.07 -0.16 0.06 -0.02 15 6 -0.00 0.03 -0.01 0.00 0.18 -0.10 -0.03 -0.01 -0.04 16 6 0.00 -0.02 0.02 0.04 -0.06 0.10 0.00 -0.04 -0.01 17 6 -0.01 -0.04 0.02 0.08 -0.16 0.03 0.03 -0.01 0.02 18 6 0.02 -0.04 0.02 0.04 -0.17 0.04 0.03 -0.02 0.03 19 6 0.00 0.06 -0.02 -0.14 0.29 -0.06 -0.03 0.00 0.06 20 6 -0.04 0.04 0.01 0.01 0.23 -0.14 0.10 -0.02 -0.06 21 6 0.02 -0.06 -0.07 0.05 -0.09 -0.04 0.01 0.10 0.05 22 6 -0.01 -0.07 -0.06 -0.03 -0.04 -0.02 0.33 0.06 0.11 23 6 -0.03 -0.14 0.08 -0.00 -0.01 -0.02 0.09 0.01 0.02 24 6 0.01 -0.13 -0.07 -0.02 -0.01 0.03 -0.15 0.01 -0.06 25 6 0.06 -0.06 -0.19 -0.01 0.03 0.06 -0.02 -0.03 -0.05 26 6 0.04 0.03 -0.17 -0.01 0.00 0.06 0.11 0.01 -0.03 27 6 0.02 0.03 -0.16 -0.01 -0.01 0.05 -0.07 -0.02 -0.06 28 6 -0.02 0.03 0.07 0.01 -0.01 -0.02 -0.13 -0.02 -0.01 29 6 0.03 -0.12 -0.09 -0.02 0.04 0.03 -0.06 -0.06 -0.04 30 6 0.05 -0.09 -0.13 -0.01 0.04 0.04 0.11 -0.02 -0.01 31 6 -0.03 0.03 0.22 0.02 -0.02 -0.06 0.22 0.10 0.08 32 1 0.02 0.01 0.02 -0.02 -0.00 -0.00 -0.04 -0.01 -0.02 33 1 -0.03 -0.00 0.01 0.04 0.01 0.02 0.11 0.00 -0.00 34 1 0.08 -0.02 -0.04 0.11 -0.07 0.33 -0.06 -0.04 0.04 35 1 0.03 -0.08 -0.02 -0.04 -0.44 -0.09 0.05 -0.03 0.00 36 1 0.06 -0.07 -0.01 0.29 -0.10 0.00 -0.20 0.11 -0.01 37 1 -0.02 -0.21 -0.02 0.07 -0.04 -0.04 0.24 0.04 0.11 38 1 0.04 0.02 -0.11 -0.02 0.00 0.03 0.28 0.04 0.02 39 1 0.06 -0.09 -0.26 -0.04 0.02 0.08 0.04 -0.03 -0.06 40 1 0.05 -0.09 -0.24 -0.03 0.03 0.08 0.05 -0.03 -0.06 41 1 0.04 -0.04 -0.09 -0.02 0.03 0.03 0.26 0.03 0.04 42 1 0.01 0.02 -0.04 -0.14 -0.03 0.02 -0.03 -0.10 0.13 43 1 0.04 0.03 -0.01 -0.15 -0.03 -0.01 -0.34 -0.18 -0.01 37 38 39 A A A Frequencies -- 563.5964 568.9429 577.1305 Red. masses -- 5.2204 6.2153 3.5076 Frc consts -- 0.9770 1.1853 0.6884 IR Inten -- 7.9040 7.2826 29.2184 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.09 -0.02 0.02 0.01 0.00 0.00 0.04 0.01 2 9 0.01 -0.01 -0.03 -0.01 -0.00 0.02 -0.04 -0.03 0.03 3 9 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.03 0.02 -0.01 4 8 -0.06 -0.01 0.04 0.02 0.02 -0.01 -0.02 0.03 0.02 5 1 -0.10 0.18 0.24 0.04 -0.05 -0.13 -0.02 0.09 -0.20 6 7 0.03 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.02 7 7 -0.06 0.00 0.02 0.02 -0.00 -0.01 -0.02 0.00 0.01 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 9 7 -0.02 -0.10 -0.06 0.03 -0.03 0.02 0.05 -0.05 -0.04 10 7 -0.02 -0.09 -0.08 0.02 -0.11 0.07 -0.03 -0.00 -0.06 11 6 0.02 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.02 12 6 -0.05 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 13 6 0.13 0.02 -0.02 -0.05 -0.01 0.01 0.04 0.01 -0.02 14 6 0.11 -0.04 -0.05 -0.04 0.02 0.02 0.04 0.01 -0.04 15 6 0.03 0.01 -0.01 -0.03 -0.01 0.02 -0.07 -0.03 0.05 16 6 0.03 0.01 -0.02 -0.04 0.00 0.01 -0.10 0.01 0.02 17 6 -0.13 0.01 0.08 0.12 0.00 -0.09 0.24 -0.00 -0.21 18 6 0.00 0.01 -0.02 -0.01 0.01 0.02 -0.02 0.02 0.07 19 6 0.06 0.01 -0.06 -0.02 -0.02 0.03 0.04 0.00 0.02 20 6 -0.14 0.03 0.11 0.08 -0.03 -0.06 0.04 -0.03 -0.02 21 6 -0.04 -0.09 -0.12 0.02 0.02 0.05 0.02 -0.01 -0.06 22 6 0.18 -0.08 -0.02 -0.10 -0.01 -0.01 -0.02 -0.04 -0.06 23 6 0.05 -0.03 0.03 -0.02 -0.03 0.01 0.01 -0.00 0.02 24 6 -0.08 -0.03 0.01 0.03 -0.02 0.01 -0.01 -0.01 0.00 25 6 -0.07 0.05 0.04 0.01 0.11 -0.06 -0.08 -0.02 0.03 26 6 0.03 0.05 0.09 -0.03 0.09 -0.05 0.01 -0.01 0.06 27 6 -0.05 -0.08 0.11 0.03 -0.17 0.09 -0.02 0.02 0.03 28 6 -0.08 -0.08 -0.02 0.05 -0.13 0.07 -0.09 0.00 -0.04 29 6 -0.04 -0.03 0.06 0.04 -0.21 0.04 -0.02 0.05 0.01 30 6 0.03 0.08 0.05 -0.02 0.08 -0.06 0.02 0.01 0.04 31 6 0.15 0.15 -0.11 -0.10 0.44 -0.18 0.12 -0.07 0.01 32 1 0.04 0.01 0.03 -0.02 -0.00 -0.01 0.01 0.00 0.02 33 1 -0.12 0.00 0.01 0.05 -0.00 -0.01 -0.05 0.00 0.01 34 1 0.23 0.00 -0.12 -0.22 0.01 0.09 -0.41 0.01 0.16 35 1 0.17 0.03 -0.16 -0.19 0.01 0.19 -0.42 0.04 0.46 36 1 -0.34 -0.08 -0.17 0.17 0.01 0.11 0.08 -0.02 -0.01 37 1 0.12 -0.09 -0.04 -0.05 -0.04 -0.03 -0.00 -0.02 -0.01 38 1 0.17 0.08 0.03 -0.04 0.11 -0.23 0.17 0.02 0.11 39 1 0.05 -0.05 0.14 0.04 -0.32 -0.02 0.11 0.10 0.10 40 1 0.04 -0.03 0.19 -0.03 -0.24 0.19 0.12 0.08 0.04 41 1 0.15 0.13 0.09 -0.11 0.20 0.03 0.18 0.00 0.05 42 1 0.02 0.07 -0.10 0.01 -0.03 0.04 0.06 0.00 -0.02 43 1 0.23 0.12 -0.00 -0.09 -0.05 0.00 0.03 -0.00 -0.01 40 41 42 A A A Frequencies -- 581.0824 596.5543 630.2531 Red. masses -- 4.2494 4.4094 8.2716 Frc consts -- 0.8454 0.9246 1.9358 IR Inten -- 19.0064 19.5915 336.5209 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 0.01 -0.02 -0.03 -0.04 -0.00 -0.13 0.01 2 9 0.00 -0.02 0.02 -0.05 0.03 -0.03 -0.07 -0.15 -0.08 3 9 -0.02 0.04 -0.02 0.03 -0.07 0.05 -0.03 0.05 -0.06 4 8 0.02 0.04 0.02 -0.07 -0.08 -0.01 -0.04 -0.08 -0.02 5 1 0.03 -0.01 -0.05 -0.10 0.13 -0.23 -0.07 0.07 0.06 6 7 -0.00 0.00 0.02 0.02 -0.00 -0.01 0.04 0.00 0.02 7 7 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.08 0.01 -0.00 8 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 0.00 9 7 -0.10 -0.09 -0.08 -0.08 0.08 0.03 -0.05 0.09 0.16 10 7 0.08 0.00 -0.03 0.00 0.01 0.05 -0.01 0.01 0.05 11 6 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.08 0.00 0.00 13 6 -0.05 -0.01 -0.03 0.14 0.03 0.04 0.14 0.00 -0.00 14 6 -0.04 0.04 -0.08 0.11 -0.08 0.10 0.08 -0.05 -0.05 15 6 -0.05 -0.04 -0.02 0.04 0.06 0.11 0.02 -0.05 -0.13 16 6 -0.04 -0.04 -0.03 0.00 0.10 0.10 -0.10 -0.12 -0.06 17 6 0.05 0.00 -0.04 0.13 -0.02 -0.11 -0.01 -0.06 -0.07 18 6 0.03 0.02 0.06 -0.10 -0.04 -0.08 0.15 0.03 0.24 19 6 0.05 0.01 0.04 -0.08 -0.01 -0.09 0.16 0.38 0.05 20 6 0.02 -0.03 0.01 -0.01 0.07 -0.04 -0.15 0.04 0.07 21 6 0.04 0.02 -0.06 -0.09 -0.07 0.05 -0.00 0.13 -0.03 22 6 0.24 -0.04 -0.01 0.17 0.00 0.14 -0.01 0.22 0.09 23 6 -0.00 -0.03 0.02 0.03 0.04 -0.02 0.01 -0.06 -0.02 24 6 -0.05 -0.02 -0.01 -0.04 0.03 -0.01 -0.01 -0.05 0.04 25 6 0.16 0.04 0.07 0.06 -0.00 -0.02 0.01 0.02 -0.02 26 6 -0.03 -0.00 0.04 0.02 -0.01 -0.05 0.01 0.03 -0.05 27 6 -0.01 0.00 0.04 0.00 -0.00 -0.05 0.00 -0.02 -0.04 28 6 0.20 0.04 0.03 0.06 0.02 0.02 0.02 -0.01 0.01 29 6 -0.00 0.03 0.02 0.00 -0.02 -0.02 0.01 -0.04 -0.03 30 6 -0.06 0.01 0.02 0.01 -0.02 -0.02 0.02 0.02 -0.06 31 6 -0.19 -0.08 -0.07 -0.06 0.02 0.02 -0.02 0.03 0.03 32 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.00 0.01 33 1 -0.01 0.00 0.02 -0.06 -0.00 -0.02 -0.22 0.01 -0.00 34 1 -0.11 -0.04 -0.01 -0.10 0.10 0.20 -0.17 -0.12 0.00 35 1 -0.03 0.05 0.15 -0.31 -0.12 0.06 0.12 0.04 0.27 36 1 -0.14 0.03 -0.06 -0.44 -0.05 -0.09 0.07 0.16 -0.23 37 1 0.14 -0.07 0.01 0.05 0.07 0.02 0.00 -0.04 0.02 38 1 -0.41 -0.08 -0.03 -0.09 -0.04 -0.06 -0.01 0.03 -0.09 39 1 -0.37 -0.04 -0.01 -0.11 -0.05 -0.09 -0.01 -0.07 -0.09 40 1 -0.33 -0.03 -0.02 -0.11 -0.04 -0.08 -0.03 -0.05 -0.04 41 1 -0.39 -0.07 -0.06 -0.10 -0.04 -0.04 -0.02 0.05 -0.04 42 1 0.03 -0.05 0.03 -0.03 0.10 -0.09 0.01 0.06 -0.09 43 1 -0.15 -0.09 -0.02 0.34 0.19 0.04 0.26 0.12 0.02 43 44 45 A A A Frequencies -- 654.8118 665.0772 673.9839 Red. masses -- 7.0073 6.5228 3.4537 Frc consts -- 1.7703 1.6999 0.9243 IR Inten -- 102.8498 295.6850 12.1311 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.03 -0.01 -0.07 0.06 -0.01 -0.01 0.01 2 9 -0.03 -0.05 -0.03 0.05 0.09 0.06 -0.01 -0.01 -0.01 3 9 -0.03 0.01 -0.04 0.06 -0.01 0.06 0.00 -0.00 0.00 4 8 0.01 0.05 -0.00 -0.00 -0.08 0.01 -0.01 -0.03 -0.01 5 1 -0.00 0.05 0.21 0.01 -0.11 -0.28 -0.02 0.04 -0.09 6 7 -0.00 -0.00 -0.02 0.04 0.00 0.02 -0.09 0.01 0.02 7 7 0.02 -0.01 -0.01 -0.07 0.01 0.00 0.09 0.00 0.03 8 7 -0.02 0.00 0.00 0.10 -0.00 0.00 -0.17 0.00 -0.04 9 7 0.05 -0.00 0.02 0.03 -0.06 0.03 -0.16 -0.03 -0.04 10 7 0.00 -0.04 0.03 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 11 6 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.00 0.01 0.03 12 6 0.02 -0.00 -0.01 -0.07 0.01 0.01 0.12 -0.01 0.04 13 6 0.02 0.01 0.04 -0.04 -0.02 -0.05 -0.00 -0.01 -0.05 14 6 -0.00 0.02 0.05 -0.01 -0.02 -0.10 0.04 -0.02 0.00 15 6 -0.03 -0.02 0.00 0.08 0.02 -0.06 0.02 -0.00 0.00 16 6 -0.00 -0.04 -0.04 -0.02 0.04 0.06 -0.00 0.00 0.01 17 6 -0.03 -0.01 -0.01 0.06 0.01 0.01 0.00 -0.01 -0.01 18 6 0.06 0.03 0.07 -0.11 -0.04 -0.10 0.01 0.00 0.01 19 6 0.03 0.11 0.06 -0.02 -0.18 -0.10 0.00 0.03 -0.00 20 6 0.03 -0.02 -0.03 -0.10 0.04 0.10 -0.01 0.01 -0.00 21 6 -0.03 -0.16 0.08 0.04 0.26 -0.13 0.03 0.06 -0.01 22 6 -0.03 -0.14 0.05 -0.02 0.22 -0.10 0.08 0.03 -0.00 23 6 0.02 0.02 -0.02 0.00 -0.12 0.04 -0.02 -0.03 0.00 24 6 -0.07 0.03 -0.01 -0.03 -0.09 -0.00 0.25 -0.01 0.07 25 6 0.02 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.00 0.00 26 6 0.10 -0.25 -0.17 0.05 -0.09 -0.08 -0.06 -0.04 -0.04 27 6 0.04 0.03 -0.28 0.01 0.01 -0.13 0.05 0.01 -0.02 28 6 0.01 0.07 -0.02 0.01 0.03 -0.00 -0.07 -0.01 -0.02 29 6 -0.08 0.19 0.16 -0.06 0.11 0.11 0.03 0.04 0.04 30 6 -0.03 -0.08 0.29 -0.02 -0.01 0.17 -0.07 -0.01 0.03 31 6 -0.03 0.22 -0.08 -0.01 0.11 -0.07 0.01 0.03 -0.02 32 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.06 -0.00 0.03 33 1 0.05 -0.01 -0.02 -0.25 0.03 0.01 0.43 -0.02 0.09 34 1 -0.02 -0.04 -0.03 -0.06 0.04 0.07 0.01 0.00 -0.00 35 1 0.11 0.06 0.05 -0.17 -0.09 -0.07 -0.01 -0.01 0.01 36 1 -0.05 -0.17 0.20 0.23 0.28 -0.26 -0.18 0.08 -0.11 37 1 0.16 -0.00 -0.02 0.03 -0.14 0.02 -0.59 -0.03 -0.16 38 1 0.05 -0.27 -0.10 0.01 -0.11 -0.05 0.09 -0.01 -0.01 39 1 -0.02 0.06 -0.25 -0.03 0.02 -0.12 0.25 0.05 0.02 40 1 -0.11 0.19 0.08 -0.10 0.10 0.10 0.21 0.08 0.09 41 1 -0.05 -0.13 0.25 -0.05 -0.02 0.16 0.05 0.01 0.06 42 1 0.06 -0.00 0.05 -0.10 -0.00 -0.05 -0.02 -0.00 -0.09 43 1 0.01 -0.03 0.01 -0.05 0.04 0.02 0.08 0.01 -0.10 46 47 48 A A A Frequencies -- 675.2157 693.9554 698.1648 Red. masses -- 3.8113 5.6991 3.7723 Frc consts -- 1.0238 1.6170 1.0834 IR Inten -- 8.4640 46.9673 22.5933 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 -0.03 0.04 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 -0.01 0.01 0.01 -0.03 -0.01 0.03 -0.00 -0.00 -0.00 4 8 0.01 -0.00 0.00 -0.03 -0.07 -0.02 -0.00 -0.01 -0.01 5 1 0.01 -0.05 0.01 -0.05 0.05 0.05 -0.01 0.01 -0.01 6 7 0.13 -0.01 -0.01 -0.05 0.01 0.03 0.24 -0.01 0.04 7 7 -0.12 0.00 -0.03 -0.02 0.01 0.03 0.25 -0.00 0.03 8 7 0.24 -0.01 0.04 -0.02 -0.00 -0.02 -0.12 0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.08 -0.04 -0.01 0.01 -0.01 -0.01 10 7 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 -0.00 -0.02 0.04 0.01 0.03 -0.27 0.01 -0.02 12 6 -0.17 0.01 -0.04 0.02 -0.01 0.03 -0.09 0.01 0.01 13 6 -0.01 0.00 0.03 0.10 -0.01 -0.07 0.01 -0.01 -0.02 14 6 -0.04 0.01 -0.01 0.08 -0.04 0.00 0.02 -0.01 0.01 15 6 -0.09 0.01 0.06 -0.24 0.01 0.29 -0.00 -0.00 0.02 16 6 0.03 -0.01 -0.02 0.09 0.03 -0.03 0.01 0.01 0.00 17 6 -0.02 -0.00 0.02 -0.09 -0.01 0.05 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 0.08 0.02 -0.05 0.00 0.00 -0.00 19 6 -0.03 0.01 0.03 -0.10 0.08 0.08 -0.00 0.01 0.00 20 6 0.08 -0.01 -0.07 0.23 -0.04 -0.22 0.00 -0.00 -0.01 21 6 0.03 -0.02 0.03 -0.01 0.15 -0.08 -0.00 0.03 -0.01 22 6 0.05 -0.03 0.02 -0.02 0.10 -0.08 -0.00 0.01 -0.02 23 6 -0.02 0.01 -0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 24 6 0.20 0.01 0.05 -0.08 -0.04 -0.04 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 26 6 -0.06 -0.02 -0.02 0.03 0.01 0.02 0.00 0.00 0.00 27 6 0.04 0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 28 6 -0.05 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 29 6 0.03 0.02 0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 30 6 -0.05 -0.01 0.00 0.02 0.00 0.03 0.00 -0.00 0.01 31 6 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 32 1 -0.10 0.00 -0.03 0.12 -0.00 0.04 -0.83 0.03 -0.07 33 1 -0.61 0.03 -0.09 0.09 -0.00 0.06 -0.27 0.03 0.01 34 1 0.11 -0.01 -0.06 0.53 0.02 -0.26 0.03 0.01 -0.01 35 1 0.04 -0.01 -0.03 -0.00 0.02 0.02 -0.00 0.00 0.00 36 1 -0.12 -0.02 0.02 -0.09 0.17 -0.23 -0.01 0.03 -0.03 37 1 -0.45 0.01 -0.12 0.16 -0.06 0.04 0.02 -0.01 0.00 38 1 0.07 0.01 -0.00 -0.03 -0.00 0.02 -0.00 0.00 0.01 39 1 0.20 0.04 0.03 -0.10 -0.00 -0.01 -0.01 0.00 0.00 40 1 0.18 0.05 0.05 -0.10 -0.01 0.01 -0.01 -0.00 0.00 41 1 0.04 0.01 0.02 -0.02 0.01 0.04 -0.00 0.00 0.01 42 1 -0.01 -0.01 0.09 0.06 0.01 -0.12 0.01 -0.01 -0.05 43 1 -0.11 -0.01 0.11 0.18 0.05 -0.09 0.04 -0.00 -0.04 49 50 51 A A A Frequencies -- 730.1377 739.6198 783.5162 Red. masses -- 6.8915 2.5946 5.5840 Frc consts -- 2.1646 0.8363 2.0197 IR Inten -- 149.2774 10.0966 14.4038 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.04 0.00 -0.01 0.00 0.00 0.00 -0.02 2 9 -0.05 -0.05 -0.08 0.00 0.00 0.01 -0.07 -0.04 -0.09 3 9 -0.03 -0.04 -0.04 0.00 0.00 0.00 -0.13 -0.11 -0.12 4 8 -0.02 -0.13 -0.09 -0.00 0.01 0.01 0.02 0.00 0.00 5 1 -0.02 -0.16 -0.04 -0.00 0.01 -0.01 0.03 -0.08 -0.04 6 7 -0.00 -0.03 -0.11 -0.00 0.00 0.01 -0.01 0.02 0.08 7 7 0.00 -0.03 -0.09 0.00 0.00 0.01 -0.03 0.04 0.03 8 7 -0.01 0.02 0.08 -0.00 -0.00 -0.01 0.08 -0.02 -0.06 9 7 0.06 -0.15 -0.18 0.01 0.01 0.02 0.04 -0.04 0.01 10 7 0.01 -0.01 -0.04 -0.02 -0.00 -0.00 -0.02 0.02 0.05 11 6 0.02 -0.03 -0.10 -0.00 0.00 0.01 0.00 0.02 0.06 12 6 0.02 0.04 -0.08 -0.00 -0.00 0.01 -0.00 -0.03 0.05 13 6 -0.04 0.02 0.30 0.01 -0.00 -0.02 -0.13 -0.07 -0.23 14 6 -0.03 -0.03 0.22 0.00 0.00 -0.02 -0.01 0.02 -0.02 15 6 0.14 -0.01 0.03 -0.01 -0.00 0.00 0.19 0.08 0.07 16 6 0.03 0.06 0.05 -0.00 -0.00 -0.00 0.11 0.23 0.12 17 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 6 0.02 0.02 0.04 -0.00 -0.00 -0.01 0.06 -0.02 0.09 19 6 0.03 0.10 0.00 -0.00 -0.01 -0.00 0.06 -0.04 0.06 20 6 -0.05 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.03 0.04 21 6 -0.01 0.30 0.12 -0.01 -0.01 -0.02 0.02 0.04 0.03 22 6 0.04 -0.08 -0.14 0.02 0.02 0.02 -0.04 -0.03 -0.02 23 6 -0.01 0.03 0.00 -0.10 -0.01 -0.03 0.06 0.04 0.03 24 6 -0.01 0.03 -0.08 -0.04 -0.01 -0.00 -0.08 0.03 0.03 25 6 0.04 -0.01 -0.01 0.19 0.04 0.04 0.02 0.03 0.06 26 6 -0.03 0.02 0.04 -0.08 -0.01 -0.02 0.01 -0.09 -0.00 27 6 0.01 0.03 0.05 0.11 0.02 0.01 0.03 -0.06 0.01 28 6 -0.05 0.00 0.00 -0.20 -0.04 -0.04 -0.03 -0.02 -0.04 29 6 0.01 0.00 0.04 0.10 0.02 0.02 0.02 0.05 -0.04 30 6 -0.03 -0.04 0.04 -0.10 -0.02 -0.03 -0.00 0.05 -0.06 31 6 0.02 -0.02 -0.03 0.06 0.01 0.01 0.00 0.02 0.04 32 1 0.01 -0.01 -0.09 -0.00 0.00 0.01 0.02 -0.02 0.04 33 1 0.04 -0.00 -0.16 0.00 -0.00 0.01 -0.18 0.03 0.11 34 1 -0.05 0.06 0.13 0.01 -0.00 -0.02 0.07 0.23 0.37 35 1 0.05 0.04 0.03 -0.01 -0.00 0.00 0.15 0.11 0.10 36 1 0.03 0.29 0.20 0.05 -0.02 -0.02 -0.29 0.04 0.04 37 1 0.15 0.03 0.04 0.70 -0.03 0.18 -0.24 0.03 -0.07 38 1 -0.09 -0.00 0.09 -0.33 -0.06 -0.06 -0.06 -0.09 -0.10 39 1 0.03 0.05 0.07 0.22 0.03 0.03 -0.01 -0.03 0.03 40 1 0.06 0.01 0.03 0.25 0.04 0.06 -0.02 0.04 -0.01 41 1 -0.06 -0.02 0.05 -0.28 -0.05 -0.06 -0.07 -0.04 -0.14 42 1 -0.19 0.08 0.24 0.02 -0.00 -0.02 -0.14 -0.07 -0.22 43 1 0.10 0.14 0.31 0.01 -0.01 -0.02 -0.11 -0.02 -0.19 52 53 54 A A A Frequencies -- 785.5028 787.6900 800.5898 Red. masses -- 4.6281 2.3017 3.5216 Frc consts -- 1.6825 0.8414 1.3299 IR Inten -- 22.5753 41.9999 25.1651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.03 0.01 -0.00 -0.01 -0.00 -0.02 0.00 2 9 -0.03 -0.02 -0.04 0.00 0.00 -0.00 -0.01 -0.00 -0.02 3 9 -0.07 -0.06 -0.07 0.00 0.00 0.00 -0.05 -0.04 -0.04 4 8 0.01 0.06 0.02 -0.00 -0.02 -0.01 0.01 0.07 0.04 5 1 0.03 0.01 -0.03 -0.00 -0.02 -0.01 0.01 0.06 0.04 6 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.08 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.04 -0.04 8 7 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.06 0.02 0.07 9 7 -0.05 0.10 0.02 -0.03 -0.05 -0.02 -0.03 0.02 0.03 10 7 0.04 -0.04 -0.11 -0.01 0.02 0.06 -0.02 0.02 0.05 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.06 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.05 13 6 -0.06 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.22 14 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.08 15 6 0.08 0.05 0.04 0.00 -0.00 0.00 0.01 0.05 0.04 16 6 0.05 0.13 0.06 -0.00 -0.00 -0.00 -0.00 0.09 0.06 17 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 18 6 0.04 -0.01 0.05 -0.00 0.00 -0.01 0.06 -0.01 -0.00 19 6 0.03 -0.03 0.04 -0.00 0.00 -0.00 0.01 -0.05 0.03 20 6 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.03 -0.01 0.00 21 6 -0.01 -0.10 -0.05 -0.01 0.04 0.01 -0.01 -0.10 -0.17 22 6 0.02 0.06 0.05 0.03 -0.02 -0.01 0.04 0.10 -0.01 23 6 -0.12 -0.09 -0.06 -0.16 0.04 -0.03 0.02 -0.04 0.01 24 6 0.14 -0.05 -0.06 0.12 0.03 0.08 -0.01 -0.03 0.04 25 6 -0.04 -0.06 -0.13 -0.10 0.00 0.04 -0.00 0.02 0.06 26 6 -0.02 0.19 -0.00 0.03 -0.09 -0.00 0.01 -0.09 0.00 27 6 -0.06 0.13 -0.02 -0.03 -0.08 -0.01 0.02 -0.08 0.01 28 6 0.04 0.03 0.08 0.09 0.00 -0.01 0.00 -0.02 -0.04 29 6 -0.04 -0.10 0.09 -0.05 0.04 -0.05 0.00 0.07 -0.04 30 6 0.01 -0.11 0.13 0.01 0.06 -0.06 -0.00 0.08 -0.06 31 6 0.00 -0.03 -0.09 -0.04 0.01 0.03 -0.01 0.02 0.04 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.04 33 1 -0.01 -0.00 -0.01 -0.02 0.00 0.01 0.18 -0.02 -0.11 34 1 0.12 0.12 0.15 -0.00 -0.00 -0.01 0.36 0.08 -0.07 35 1 0.06 0.07 0.09 -0.01 -0.00 0.00 -0.11 0.05 0.21 36 1 0.12 -0.10 -0.07 0.02 0.04 0.03 0.50 -0.10 -0.23 37 1 0.58 -0.07 0.17 0.81 0.02 0.21 -0.15 -0.07 -0.08 38 1 0.09 0.19 0.19 0.26 -0.03 -0.03 0.02 -0.08 -0.10 39 1 0.01 0.06 -0.08 0.03 -0.03 0.03 0.00 -0.03 0.05 40 1 0.04 -0.08 0.02 0.05 0.06 0.02 -0.03 0.06 0.03 41 1 0.12 0.08 0.29 0.29 0.03 -0.07 -0.01 -0.00 -0.13 42 1 -0.05 -0.01 0.03 -0.00 -0.00 -0.03 -0.03 0.05 0.27 43 1 -0.10 -0.02 0.02 0.02 0.01 -0.02 -0.10 0.01 0.24 55 56 57 A A A Frequencies -- 843.2978 848.9943 853.1504 Red. masses -- 1.4830 1.3729 1.5629 Frc consts -- 0.6214 0.5830 0.6703 IR Inten -- 96.7466 11.8180 37.3842 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 -0.00 0.00 0.00 2 9 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.01 0.04 0.00 -0.01 -0.00 -0.00 0.02 0.05 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 0.00 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 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 -0.02 -0.02 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 14 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 15 6 0.03 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.00 -0.02 16 6 -0.10 -0.02 0.06 0.02 0.00 -0.01 -0.10 -0.00 0.08 17 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.09 0.01 -0.07 18 6 0.09 0.02 -0.07 0.00 -0.00 0.00 -0.10 0.01 0.07 19 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.01 0.02 0.01 0.00 0.00 -0.00 0.02 -0.02 -0.01 21 6 -0.02 0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 0.01 22 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 23 6 -0.00 0.03 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 25 6 0.01 0.00 -0.00 0.07 0.01 0.01 0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.02 -0.02 -0.01 -0.00 -0.00 27 6 -0.01 0.02 -0.01 -0.09 -0.01 -0.02 -0.01 -0.00 0.00 28 6 0.00 0.00 0.01 0.04 0.01 0.01 0.00 0.00 0.00 29 6 0.01 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 33 1 -0.09 0.01 0.02 0.01 -0.00 0.00 0.06 -0.00 -0.00 34 1 0.58 -0.02 -0.35 -0.09 0.00 0.06 0.61 -0.00 -0.35 35 1 -0.48 0.02 0.47 0.02 -0.00 -0.01 0.45 0.02 -0.44 36 1 0.05 0.01 0.11 0.06 -0.00 0.00 -0.20 0.01 -0.04 37 1 -0.02 0.04 0.04 0.01 0.01 0.03 0.03 -0.01 -0.00 38 1 0.05 0.03 0.02 0.64 0.14 0.13 0.06 0.01 0.01 39 1 0.05 0.01 -0.01 0.60 0.12 0.13 0.06 0.01 0.02 40 1 -0.00 -0.02 -0.02 -0.22 -0.04 -0.05 -0.03 -0.00 -0.00 41 1 -0.01 -0.01 0.01 -0.23 -0.04 -0.04 -0.02 -0.00 -0.01 42 1 -0.03 -0.01 -0.05 0.02 0.00 -0.00 -0.02 -0.00 0.02 43 1 0.02 0.02 -0.03 0.01 -0.00 -0.00 -0.02 -0.01 0.01 58 59 60 A A A Frequencies -- 859.5192 868.7719 873.1318 Red. masses -- 1.4571 1.9159 1.5802 Frc consts -- 0.6342 0.8520 0.7098 IR Inten -- 12.7138 125.2605 19.6756 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.02 -0.06 -0.00 0.00 0.01 0.00 5 1 -0.00 -0.02 0.00 -0.00 -0.16 0.04 -0.00 0.02 -0.00 6 7 0.04 -0.00 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 8 7 0.05 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.02 0.01 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.18 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 13 6 0.00 0.00 -0.02 0.12 0.04 -0.04 -0.01 -0.00 0.01 14 6 -0.01 0.00 -0.01 -0.07 0.03 0.02 0.01 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.05 -0.04 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 17 6 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 18 6 0.01 -0.00 -0.01 -0.01 -0.03 0.06 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.01 -0.04 0.02 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 21 6 0.01 0.01 0.01 -0.14 0.03 -0.02 0.02 -0.01 -0.00 22 6 -0.01 -0.01 0.00 0.05 -0.02 0.02 -0.01 0.01 -0.00 23 6 -0.00 0.01 0.01 0.00 0.04 0.04 0.02 -0.01 0.01 24 6 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.07 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.01 0.00 0.01 0.11 0.02 0.02 26 6 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.03 -0.00 -0.01 27 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.08 0.01 0.02 29 6 0.00 -0.01 0.00 -0.01 -0.03 -0.00 -0.11 -0.02 -0.02 30 6 -0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.10 -0.02 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 32 1 0.10 -0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 33 1 0.96 -0.08 0.06 0.02 -0.02 0.02 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.01 0.09 0.04 0.02 -0.01 -0.00 0.00 35 1 -0.06 -0.00 0.06 0.23 0.01 -0.14 -0.02 -0.00 0.01 36 1 -0.07 0.01 0.02 0.79 -0.00 0.24 -0.11 0.00 -0.04 37 1 0.01 0.01 0.01 -0.13 0.06 0.03 -0.06 -0.01 -0.01 38 1 -0.00 0.00 0.00 -0.04 0.01 -0.00 0.11 0.03 0.02 39 1 -0.00 0.00 -0.01 -0.04 -0.00 -0.04 0.12 0.02 0.03 40 1 0.01 -0.00 -0.00 0.13 0.00 0.00 0.71 0.13 0.15 41 1 0.01 -0.00 0.00 0.10 0.00 0.03 0.57 0.10 0.12 42 1 0.01 -0.00 -0.01 0.23 0.02 -0.08 -0.03 -0.00 0.01 43 1 -0.02 -0.00 0.00 0.09 -0.02 -0.09 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 891.1218 903.6967 908.2052 Red. masses -- 3.5080 1.4036 5.3814 Frc consts -- 1.6413 0.6754 2.6152 IR Inten -- 214.6997 6.4366 30.3428 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 -0.00 0.00 0.00 0.03 -0.01 -0.12 2 9 -0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 0.05 0.04 0.05 -0.00 -0.00 -0.00 0.01 0.01 0.02 4 8 0.04 0.15 -0.02 -0.00 -0.01 0.00 0.02 0.09 0.01 5 1 0.05 0.07 0.01 -0.00 0.00 -0.00 0.02 0.14 -0.02 6 7 0.01 -0.00 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.02 7 7 -0.00 0.05 -0.01 0.03 -0.00 0.00 0.01 0.01 -0.01 8 7 0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 9 7 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.16 0.05 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.01 0.01 0.01 -0.18 0.01 -0.01 -0.01 -0.01 -0.01 12 6 -0.03 -0.00 0.01 0.02 -0.00 -0.00 0.01 0.03 -0.01 13 6 -0.10 -0.12 -0.07 0.00 0.01 0.00 -0.09 -0.07 0.05 14 6 0.03 -0.07 0.11 0.00 0.00 -0.00 0.08 -0.07 -0.05 15 6 0.09 -0.12 0.10 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 6 0.02 -0.08 0.06 -0.00 0.00 -0.00 0.04 -0.02 0.01 17 6 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 18 6 -0.07 0.09 -0.07 0.00 -0.00 0.00 -0.04 0.03 -0.00 19 6 -0.01 0.10 -0.04 0.00 -0.00 0.00 -0.00 0.04 -0.01 20 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 21 6 -0.15 -0.02 -0.04 0.00 -0.00 0.00 0.02 0.02 -0.11 22 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 23 6 0.03 -0.02 -0.07 -0.00 -0.00 0.00 -0.07 0.17 0.25 24 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 -0.06 0.06 0.22 25 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.08 26 6 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.05 27 6 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.02 0.12 -0.14 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.03 29 6 -0.01 0.03 0.00 -0.00 0.00 0.00 0.04 -0.18 -0.01 30 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.11 0.03 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 32 1 0.08 -0.05 -0.01 0.97 -0.05 0.09 0.03 -0.02 -0.01 33 1 0.08 0.01 0.06 -0.12 0.01 -0.01 -0.02 0.03 -0.01 34 1 0.02 -0.08 -0.08 0.00 0.00 -0.00 -0.11 -0.02 0.05 35 1 -0.06 0.02 -0.14 -0.00 -0.00 0.01 0.12 0.00 -0.17 36 1 0.73 -0.04 0.07 -0.02 0.00 -0.00 0.07 0.04 -0.27 37 1 -0.06 -0.05 -0.14 0.00 -0.00 0.00 -0.09 0.26 0.38 38 1 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.08 -0.00 39 1 0.00 0.00 0.05 -0.00 -0.00 0.00 -0.02 0.00 -0.24 40 1 0.01 0.04 0.04 -0.00 0.00 0.00 0.03 -0.17 -0.16 41 1 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.12 0.03 42 1 -0.33 -0.04 -0.17 0.02 0.00 0.01 -0.30 -0.01 0.02 43 1 0.10 0.09 -0.02 -0.01 -0.01 -0.00 0.01 0.08 0.12 64 65 66 A A A Frequencies -- 939.7817 949.5075 977.5267 Red. masses -- 3.7377 4.2895 6.6570 Frc consts -- 1.9450 2.2785 3.7479 IR Inten -- 404.6194 39.4318 12.8870 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.02 -0.09 -0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.03 0.02 0.02 0.02 0.00 -0.00 -0.00 4 8 -0.03 -0.09 0.01 -0.03 -0.07 -0.00 0.00 0.02 0.00 5 1 -0.05 0.01 0.09 -0.04 -0.00 0.01 0.01 -0.02 -0.01 6 7 -0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.36 0.30 7 7 -0.00 -0.06 0.02 -0.00 -0.05 0.01 0.01 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.02 -0.10 0.06 0.01 0.15 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.03 0.14 -0.30 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.01 -0.14 0.16 13 6 0.01 0.19 -0.03 -0.02 0.14 -0.04 0.00 -0.03 0.05 14 6 -0.03 0.08 -0.12 -0.01 0.05 -0.02 -0.01 -0.01 0.00 15 6 0.10 -0.10 0.09 0.08 -0.07 0.06 -0.00 0.00 -0.00 16 6 0.05 -0.02 0.09 0.05 -0.07 0.08 -0.00 0.00 -0.00 17 6 0.03 0.01 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.04 0.07 -0.07 -0.05 0.10 -0.05 0.00 -0.00 0.00 19 6 0.00 0.05 -0.02 0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 21 6 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 23 6 0.05 0.12 -0.18 -0.08 -0.18 0.30 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.03 -0.02 -0.08 0.00 -0.00 0.01 25 6 -0.01 0.01 0.04 0.00 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.02 -0.01 -0.03 0.01 0.02 0.00 0.00 27 6 -0.01 0.04 -0.05 0.02 -0.04 0.04 -0.02 -0.00 -0.01 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.01 0.07 0.04 -0.02 0.05 0.02 0.08 -0.10 -0.44 33 1 -0.01 -0.06 -0.06 -0.01 -0.06 -0.05 -0.04 -0.41 -0.33 34 1 0.05 -0.02 0.07 0.04 -0.07 0.07 -0.01 0.00 -0.00 35 1 -0.14 0.02 -0.02 -0.06 0.08 -0.06 0.00 -0.01 -0.00 36 1 0.07 -0.02 0.02 0.05 -0.00 0.07 -0.05 -0.00 -0.05 37 1 0.07 0.01 -0.34 -0.13 -0.01 0.54 0.00 0.00 -0.00 38 1 -0.01 0.04 -0.04 0.04 -0.03 0.07 -0.11 -0.02 -0.02 39 1 0.08 0.03 -0.06 -0.14 -0.04 0.04 0.12 0.02 0.02 40 1 0.04 -0.06 -0.04 -0.04 0.05 0.03 0.01 -0.00 0.00 41 1 0.00 -0.02 0.02 0.00 0.02 -0.01 -0.01 -0.00 -0.00 42 1 0.46 0.00 0.27 0.34 -0.01 0.21 -0.02 -0.01 -0.02 43 1 -0.42 -0.28 -0.15 -0.33 -0.22 -0.15 -0.01 0.01 0.12 67 68 69 A A A Frequencies -- 978.0047 1001.4993 1003.5490 Red. masses -- 1.3502 1.3385 2.9725 Frc consts -- 0.7609 0.7910 1.7638 IR Inten -- 2.3461 1.0550 136.9147 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 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 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.10 0.57 0.01 6 7 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 7 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.08 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 12 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.11 -0.06 14 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.23 -0.07 0.17 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.06 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 23 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.02 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.00 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 0.00 27 6 -0.12 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.00 0.00 -0.00 -0.12 -0.03 -0.02 0.01 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.03 0.09 0.04 33 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.05 -0.05 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 0.01 -0.13 35 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.08 -0.04 0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.01 0.16 0.01 -0.12 37 1 -0.03 -0.01 0.02 -0.01 -0.00 -0.01 0.00 0.02 -0.02 38 1 -0.63 -0.14 -0.11 -0.03 -0.00 -0.01 0.01 0.00 -0.00 39 1 0.71 0.14 0.14 0.03 -0.00 0.00 -0.01 -0.01 0.00 40 1 0.04 0.01 0.01 -0.62 -0.12 -0.13 0.04 0.02 0.01 41 1 -0.04 -0.01 -0.01 0.72 0.11 0.14 -0.05 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.14 -0.07 0.34 43 1 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.34 -0.24 -0.29 70 71 72 A A A Frequencies -- 1033.8578 1038.2536 1041.0252 Red. masses -- 3.5648 2.9210 3.1214 Frc consts -- 2.2450 1.8552 1.9931 IR Inten -- 580.4470 4.6927 46.7118 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 2 9 0.03 0.03 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.05 0.04 0.04 0.01 0.01 0.01 -0.01 -0.01 -0.00 4 8 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.13 0.01 5 1 -0.01 0.06 0.16 0.00 -0.01 0.02 -0.09 0.40 0.03 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.07 -0.03 8 7 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 0.01 9 7 -0.00 0.04 0.01 -0.00 -0.03 0.02 -0.01 0.07 0.04 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.09 -0.09 0.06 14 6 0.01 0.01 -0.10 -0.01 -0.00 -0.02 0.20 0.15 -0.20 15 6 0.06 -0.16 0.09 0.01 -0.02 0.01 -0.03 0.03 0.02 16 6 -0.07 0.25 -0.08 -0.01 0.03 -0.01 0.02 -0.05 -0.00 17 6 -0.05 0.00 -0.04 -0.01 0.00 -0.00 0.01 -0.01 0.01 18 6 0.04 -0.22 0.05 0.00 -0.03 0.01 -0.02 0.04 -0.00 19 6 -0.02 0.10 -0.04 -0.00 0.02 -0.01 0.00 -0.04 0.01 20 6 -0.05 -0.11 -0.03 -0.01 -0.02 -0.00 0.03 0.02 0.01 21 6 -0.02 0.03 0.04 0.00 0.00 0.00 -0.06 0.05 0.02 22 6 0.00 -0.05 -0.00 -0.00 0.00 0.01 0.01 -0.08 0.01 23 6 -0.01 -0.05 0.03 -0.00 0.04 0.01 0.01 -0.03 -0.02 24 6 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.00 0.00 0.01 26 6 0.01 -0.03 0.01 -0.02 0.19 -0.05 -0.00 0.01 -0.01 27 6 -0.00 0.03 -0.01 0.01 -0.18 0.10 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 29 6 0.01 -0.03 0.01 -0.03 0.19 -0.05 0.00 0.00 -0.01 30 6 -0.00 0.02 -0.01 0.02 -0.17 0.10 -0.00 -0.01 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.11 -0.07 33 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.01 34 1 -0.14 0.26 -0.44 -0.02 0.03 -0.05 -0.04 -0.05 0.11 35 1 -0.11 -0.60 -0.09 -0.02 -0.08 -0.02 0.11 0.14 -0.06 36 1 0.09 0.02 0.20 0.01 0.00 -0.01 0.14 -0.01 0.57 37 1 -0.02 -0.04 0.04 -0.01 0.07 0.05 0.02 -0.09 -0.11 38 1 -0.01 -0.04 0.07 0.01 0.24 -0.38 0.01 0.02 -0.05 39 1 -0.01 0.07 0.02 0.11 -0.42 -0.08 0.00 -0.02 -0.01 40 1 -0.01 -0.04 0.04 0.05 0.26 -0.36 0.00 0.01 -0.03 41 1 -0.01 0.07 0.03 0.07 -0.44 -0.10 0.01 -0.02 0.00 42 1 -0.03 0.01 0.02 -0.00 0.00 0.01 -0.24 -0.02 -0.11 43 1 -0.07 -0.02 0.04 -0.01 -0.01 0.00 -0.08 0.15 0.32 73 74 75 A A A Frequencies -- 1053.1649 1102.9089 1155.2373 Red. masses -- 4.2742 2.0817 1.3645 Frc consts -- 2.7932 1.4919 1.0730 IR Inten -- 49.0730 28.0990 11.9520 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.02 0.06 -0.00 -0.01 0.06 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.02 0.37 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.03 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.08 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.01 -0.00 0.06 0.02 0.02 -0.06 -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 0.00 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 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.03 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.03 -0.00 -0.02 0.05 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.11 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 -0.00 0.04 -0.07 -0.14 -0.00 -0.04 0.05 26 6 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 -0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.02 -0.46 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.03 -0.47 -0.34 0.00 0.02 0.01 -0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.04 -0.00 0.00 0.01 -0.01 0.00 -0.01 35 1 -0.02 -0.03 0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.03 -0.01 -0.18 0.01 -0.02 0.02 -0.01 0.00 0.02 37 1 -0.00 0.03 0.03 -0.15 0.59 0.58 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.31 -0.06 0.02 0.37 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.13 -0.30 -0.34 40 1 0.00 0.00 0.00 -0.06 0.04 0.22 -0.10 -0.03 0.50 41 1 -0.00 -0.00 -0.00 -0.03 0.15 0.02 0.15 -0.41 -0.39 42 1 0.16 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.21 -0.03 0.14 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1175.7910 1181.1145 1200.8813 Red. masses -- 1.6675 1.9311 1.8045 Frc consts -- 1.3583 1.5872 1.5332 IR Inten -- 50.8764 15.7018 157.9528 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 0.00 0.05 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.13 -0.02 0.01 -0.05 -0.01 -0.01 0.07 -0.04 6 7 0.00 0.03 0.02 -0.00 -0.10 -0.01 -0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.02 -0.00 0.00 -0.00 8 7 0.00 0.09 -0.03 0.01 0.01 -0.07 -0.00 -0.01 0.01 9 7 -0.01 0.02 0.02 -0.00 0.00 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 -0.05 0.05 0.01 0.17 -0.07 0.00 -0.00 -0.00 12 6 0.00 -0.06 -0.04 -0.02 -0.15 0.06 0.00 0.02 0.00 13 6 0.02 0.02 0.00 0.00 0.01 0.05 0.00 -0.01 -0.00 14 6 0.02 -0.10 -0.10 0.01 -0.03 -0.03 0.01 0.02 0.02 15 6 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.04 -0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 0.04 0.01 17 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.06 -0.07 -0.08 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.03 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.09 -0.12 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 0.00 0.01 22 6 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.01 -0.08 0.03 0.01 0.63 0.18 0.00 -0.02 -0.01 33 1 -0.00 -0.27 -0.40 -0.03 0.12 0.60 -0.00 0.02 0.01 34 1 0.09 -0.01 0.18 0.03 -0.00 0.06 0.29 0.03 0.48 35 1 0.03 0.08 0.01 0.02 0.05 0.01 0.27 0.63 0.29 36 1 -0.02 0.04 0.27 -0.01 0.01 0.09 0.05 0.02 -0.19 37 1 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.04 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.03 -0.02 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 42 1 -0.36 0.04 0.48 -0.16 0.02 0.25 0.03 -0.00 -0.07 43 1 0.28 -0.07 -0.34 0.06 -0.00 -0.01 -0.06 -0.02 0.04 79 80 81 A A A Frequencies -- 1215.6018 1215.9227 1242.7482 Red. masses -- 1.2779 1.3926 1.5635 Frc consts -- 1.1126 1.2131 1.4227 IR Inten -- 7.1972 4.3830 4.7816 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -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 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 5 1 0.01 -0.05 0.02 -0.02 0.14 -0.06 -0.01 0.03 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 0.06 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.08 8 7 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.04 0.07 9 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 10 7 -0.01 0.01 0.03 -0.00 0.01 0.01 -0.00 0.01 0.02 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 12 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.03 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 14 6 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.07 0.03 15 6 0.02 0.00 0.03 -0.06 -0.01 -0.07 -0.00 0.00 -0.01 16 6 -0.00 -0.01 0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.00 0.01 0.00 18 6 0.01 -0.01 0.02 -0.03 0.03 -0.04 0.00 0.00 0.00 19 6 -0.02 -0.01 -0.02 0.05 0.04 0.04 0.00 -0.00 0.00 20 6 -0.01 0.03 -0.02 0.02 -0.08 0.04 -0.01 -0.02 -0.01 21 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.02 22 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 24 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 25 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.03 26 6 0.00 0.03 -0.04 0.00 0.01 -0.01 -0.01 0.02 0.01 27 6 -0.01 0.03 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.02 28 6 0.03 -0.03 -0.09 0.01 -0.01 -0.04 0.01 -0.02 -0.05 29 6 -0.00 -0.02 0.03 -0.00 -0.01 0.01 0.01 -0.01 -0.02 30 6 0.01 -0.04 0.01 0.00 -0.02 0.00 -0.01 0.00 0.02 31 6 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 32 1 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.00 0.60 0.33 33 1 0.00 -0.01 -0.02 -0.00 0.03 0.04 0.02 -0.29 -0.59 34 1 -0.12 -0.01 -0.20 0.35 0.02 0.59 0.01 0.01 0.01 35 1 0.10 0.19 0.09 -0.24 -0.45 -0.21 -0.03 -0.06 -0.02 36 1 -0.00 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.03 -0.01 37 1 -0.01 0.05 0.07 0.00 0.00 0.00 -0.03 0.08 0.11 38 1 0.05 0.08 -0.36 0.02 0.03 -0.14 -0.02 0.01 0.06 39 1 -0.16 0.46 0.34 -0.07 0.19 0.14 0.01 -0.01 -0.03 40 1 -0.08 -0.10 0.48 -0.04 -0.04 0.21 0.01 -0.01 -0.04 41 1 0.08 -0.27 -0.16 0.03 -0.11 -0.07 -0.02 0.04 0.06 42 1 -0.02 0.00 0.02 0.05 -0.01 -0.04 -0.03 -0.02 -0.09 43 1 0.01 -0.00 -0.01 -0.02 0.01 0.03 0.07 0.03 -0.03 82 83 84 A A A Frequencies -- 1244.9545 1254.5738 1270.5161 Red. masses -- 2.8680 1.9062 4.2005 Frc consts -- 2.6190 1.7678 3.9949 IR Inten -- 38.4900 27.6510 127.7096 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.07 0.07 0.08 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.05 0.00 5 1 -0.01 0.03 -0.00 0.00 -0.06 -0.01 0.02 -0.04 -0.00 6 7 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 -0.04 0.00 7 7 0.00 0.00 -0.03 -0.00 -0.01 0.02 0.00 0.03 -0.04 8 7 -0.01 0.01 0.03 0.01 0.01 -0.03 -0.02 -0.06 0.06 9 7 0.00 -0.02 -0.00 0.01 -0.01 -0.03 0.00 -0.02 -0.01 10 7 0.03 -0.04 -0.10 0.00 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 12 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.06 0.02 13 6 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.00 0.04 -0.03 14 6 -0.00 0.01 -0.01 0.01 0.04 0.04 -0.02 -0.15 -0.05 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.08 -0.05 0.09 16 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.04 -0.05 -0.05 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.12 -0.16 -0.15 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.09 -0.03 -0.10 19 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.13 -0.02 20 6 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.17 0.10 0.18 21 6 -0.00 -0.01 0.01 -0.00 -0.05 -0.00 -0.01 0.01 0.02 22 6 -0.01 0.02 0.02 0.01 0.08 -0.04 0.01 0.06 -0.02 23 6 -0.01 0.03 0.04 0.02 -0.09 -0.09 -0.00 0.01 0.01 24 6 0.00 0.02 -0.00 0.01 -0.03 -0.05 0.00 0.00 -0.00 25 6 0.01 -0.00 -0.05 -0.05 0.07 0.15 -0.00 0.01 0.00 26 6 0.04 -0.09 -0.08 0.00 -0.01 0.00 -0.00 0.00 0.01 27 6 -0.02 0.03 0.08 0.00 0.02 -0.03 0.00 -0.00 -0.01 28 6 -0.08 0.11 0.28 -0.01 0.01 0.05 0.00 -0.00 -0.01 29 6 -0.02 0.02 0.08 0.01 -0.05 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.01 -0.11 -0.01 0.02 0.02 -0.00 -0.00 0.01 31 6 0.01 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.00 0.22 0.12 -0.00 -0.14 -0.07 0.00 0.15 0.06 33 1 0.01 -0.10 -0.21 -0.00 0.04 0.11 -0.00 -0.01 -0.12 34 1 -0.00 0.00 -0.00 0.05 -0.00 0.07 0.08 -0.07 0.14 35 1 0.00 0.00 -0.00 -0.01 0.01 0.00 0.06 0.39 0.06 36 1 0.01 -0.00 -0.05 -0.08 -0.09 0.31 -0.11 -0.05 0.47 37 1 0.05 -0.13 -0.16 -0.14 0.40 0.55 0.02 -0.05 -0.06 38 1 0.11 -0.04 -0.54 0.03 0.03 -0.27 -0.01 -0.00 0.05 39 1 -0.02 0.02 0.10 0.03 -0.04 -0.09 0.01 -0.02 -0.02 40 1 -0.01 0.05 0.00 0.07 -0.01 -0.29 0.00 -0.00 -0.01 41 1 0.15 -0.39 -0.43 0.06 -0.21 -0.15 -0.01 0.02 0.02 42 1 0.00 -0.01 -0.04 -0.08 0.01 0.08 0.35 -0.03 -0.21 43 1 -0.00 0.01 0.02 0.09 0.00 -0.07 -0.24 -0.01 0.14 85 86 87 A A A Frequencies -- 1276.4817 1295.0672 1309.3476 Red. masses -- 3.2959 2.9036 1.7297 Frc consts -- 3.1641 2.8692 1.7471 IR Inten -- 70.0992 171.0599 34.1224 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.03 -0.03 -0.03 0.01 0.02 0.02 3 9 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.00 -0.05 -0.00 0.06 0.02 0.01 0.05 -0.04 0.00 5 1 -0.01 -0.00 -0.02 -0.08 0.74 0.04 -0.08 0.68 0.05 6 7 0.00 0.03 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 0.00 0.02 -0.02 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 -0.01 -0.04 0.03 0.01 0.05 -0.05 9 7 0.02 -0.12 -0.07 0.02 -0.08 -0.05 -0.00 0.01 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 0.00 0.03 0.02 -0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.02 0.04 0.02 -0.01 0.01 -0.03 0.04 14 6 0.00 0.17 0.04 -0.08 -0.19 -0.10 -0.12 0.06 -0.03 15 6 0.02 -0.01 0.02 -0.05 -0.01 -0.05 0.03 -0.00 0.04 16 6 -0.02 -0.00 -0.02 0.04 0.02 0.05 -0.01 -0.02 -0.01 17 6 -0.03 -0.03 -0.03 0.06 0.08 0.07 -0.03 -0.04 -0.03 18 6 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.03 -0.01 -0.04 19 6 0.00 0.03 -0.00 -0.00 -0.06 -0.00 0.01 0.03 0.01 20 6 0.01 -0.03 0.02 -0.05 0.04 -0.06 0.05 0.02 0.06 21 6 -0.01 -0.15 0.02 -0.03 0.00 0.11 0.01 0.02 0.03 22 6 0.00 0.25 0.01 -0.01 0.10 0.05 -0.01 -0.06 0.03 23 6 -0.02 0.01 0.09 -0.00 -0.06 0.00 0.00 -0.02 -0.02 24 6 -0.00 0.11 -0.00 0.02 0.10 -0.07 0.01 0.01 -0.02 25 6 0.01 0.03 -0.08 -0.02 0.08 0.01 -0.01 0.01 0.01 26 6 -0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.00 27 6 0.00 -0.03 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.04 0.00 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.00 0.01 0.02 0.00 -0.03 0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.00 -0.00 -0.02 0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 -0.09 -0.02 0.00 0.06 0.02 -0.00 -0.00 0.03 33 1 0.01 -0.01 0.05 -0.01 0.01 -0.03 -0.00 -0.03 0.01 34 1 0.05 -0.00 0.07 -0.02 0.02 -0.02 -0.05 -0.02 -0.06 35 1 -0.02 -0.01 -0.01 0.04 0.05 0.07 -0.01 0.06 -0.00 36 1 -0.10 -0.19 0.32 -0.04 -0.02 0.30 0.15 0.09 -0.58 37 1 0.10 -0.39 -0.41 0.00 -0.08 -0.01 -0.01 0.04 0.07 38 1 -0.04 -0.05 0.31 -0.03 -0.04 0.19 -0.00 -0.00 0.00 39 1 -0.01 -0.00 0.03 -0.00 0.01 -0.00 -0.00 0.01 -0.00 40 1 -0.02 -0.00 0.08 0.03 -0.01 -0.13 0.01 -0.00 -0.04 41 1 0.01 -0.05 -0.01 0.05 -0.19 -0.11 0.01 -0.04 -0.03 42 1 -0.28 0.01 0.16 0.16 0.00 -0.12 -0.08 -0.00 0.02 43 1 0.26 0.04 -0.14 -0.13 -0.06 0.06 0.25 0.06 -0.09 88 89 90 A A A Frequencies -- 1329.6288 1333.2965 1343.8736 Red. masses -- 1.7865 2.0819 2.1752 Frc consts -- 1.8609 2.1805 2.3146 IR Inten -- 36.5157 8.4505 21.4628 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 0.03 -0.02 -0.01 0.02 -0.00 -0.00 -0.02 0.01 0.01 5 1 -0.05 0.40 0.02 -0.02 0.20 0.00 0.03 -0.23 -0.01 6 7 -0.00 -0.07 0.00 0.01 0.12 -0.01 -0.00 -0.05 0.01 7 7 -0.00 0.01 0.07 0.01 -0.02 -0.10 -0.00 -0.00 0.05 8 7 0.00 -0.00 0.06 0.01 0.01 -0.09 -0.01 0.01 0.02 9 7 -0.01 0.03 0.01 0.01 0.01 -0.03 0.03 -0.04 -0.10 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.08 -0.08 -0.02 -0.12 0.13 0.01 0.05 -0.05 12 6 0.00 0.01 -0.00 -0.00 -0.03 0.00 0.00 0.02 -0.01 13 6 -0.01 -0.00 -0.00 0.03 -0.01 0.02 0.01 0.00 -0.02 14 6 -0.08 -0.00 0.03 -0.04 -0.02 0.03 0.06 0.01 -0.07 15 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 21 6 0.02 -0.02 -0.05 0.00 -0.01 -0.01 -0.03 0.01 0.08 22 6 0.02 0.03 -0.08 0.01 0.03 -0.02 -0.04 0.02 0.13 23 6 -0.01 0.04 0.02 -0.00 0.03 0.01 0.00 -0.02 -0.01 24 6 -0.01 -0.05 0.04 -0.01 -0.05 0.02 0.01 0.01 -0.05 25 6 0.02 -0.09 0.01 0.01 -0.08 0.04 -0.02 0.02 0.05 26 6 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.03 0.08 27 6 -0.01 0.02 0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 28 6 -0.00 0.02 0.00 -0.01 0.05 -0.01 -0.01 0.14 -0.06 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 0.01 -0.04 0.00 30 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 32 1 0.01 -0.19 -0.25 -0.01 0.27 0.38 0.01 -0.10 -0.14 33 1 0.00 -0.02 -0.06 -0.01 0.05 0.16 0.01 -0.03 -0.10 34 1 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 35 1 0.02 0.05 0.03 0.01 0.02 0.02 -0.01 -0.03 -0.03 36 1 -0.10 -0.07 0.38 -0.06 -0.04 0.22 0.10 0.06 -0.36 37 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.02 38 1 0.05 0.05 -0.31 0.06 0.06 -0.37 0.07 0.05 -0.41 39 1 0.06 -0.16 -0.12 0.08 -0.22 -0.17 0.13 -0.37 -0.28 40 1 -0.05 -0.03 0.28 -0.06 -0.05 0.30 -0.06 -0.10 0.36 41 1 -0.08 0.26 0.18 -0.08 0.26 0.19 -0.07 0.19 0.18 42 1 0.05 -0.01 -0.06 -0.06 0.02 0.01 -0.09 0.02 0.05 43 1 0.28 -0.02 -0.29 -0.22 0.02 0.28 -0.12 -0.01 0.08 91 92 93 A A A Frequencies -- 1360.5988 1369.8112 1375.9597 Red. masses -- 2.0746 4.9018 5.4091 Frc consts -- 2.2628 5.4192 6.0337 IR Inten -- 129.9974 10.4617 5.4676 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.12 0.01 -0.01 0.06 -0.01 0.03 -0.27 -0.03 6 7 0.01 0.06 -0.05 -0.01 -0.04 0.06 0.00 0.01 -0.02 7 7 0.01 0.04 -0.08 -0.01 -0.04 0.06 0.00 0.01 -0.01 8 7 0.01 -0.07 0.05 -0.00 0.08 -0.07 0.01 -0.01 0.02 9 7 -0.02 -0.02 0.08 -0.05 0.01 0.20 0.02 -0.02 -0.06 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.05 0.04 0.00 0.04 -0.02 -0.00 -0.01 0.00 12 6 -0.01 -0.01 0.05 0.01 -0.00 -0.05 -0.00 -0.01 0.02 13 6 -0.11 0.02 0.06 0.07 -0.02 -0.03 -0.07 0.00 0.03 14 6 0.02 0.00 -0.03 -0.03 0.02 0.11 0.05 0.06 -0.06 15 6 -0.01 0.01 -0.00 0.00 -0.10 0.01 0.00 -0.24 0.04 16 6 -0.00 0.00 -0.01 0.03 -0.04 0.04 0.05 -0.09 0.08 17 6 0.01 -0.01 0.01 -0.05 0.14 -0.07 -0.10 0.29 -0.14 18 6 0.00 0.01 0.00 -0.00 -0.08 -0.01 0.00 -0.16 0.01 19 6 -0.00 -0.00 -0.01 0.04 -0.02 0.05 0.07 -0.05 0.09 20 6 -0.00 -0.02 0.00 -0.00 0.13 -0.02 -0.02 0.29 -0.07 21 6 0.00 0.00 -0.01 0.02 0.01 -0.09 -0.02 -0.02 0.06 22 6 0.01 -0.03 -0.04 0.04 -0.08 -0.16 -0.02 0.03 0.05 23 6 0.00 -0.04 -0.01 0.01 -0.05 -0.03 -0.00 0.00 0.02 24 6 0.01 0.07 -0.02 0.00 0.09 0.00 0.00 0.01 -0.03 25 6 -0.01 0.07 -0.04 -0.01 0.16 -0.11 0.00 -0.10 0.06 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.07 0.00 0.02 -0.04 27 6 0.01 -0.04 0.00 0.02 -0.11 -0.01 -0.02 0.07 0.02 28 6 -0.01 0.11 -0.04 -0.02 0.20 -0.07 0.01 -0.10 0.03 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.09 0.01 0.02 -0.07 30 6 0.01 -0.05 -0.02 0.03 -0.11 -0.05 -0.02 0.06 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.13 0.14 0.01 -0.09 -0.08 -0.00 0.04 0.03 33 1 -0.00 0.03 0.13 0.00 -0.02 -0.10 0.00 -0.02 0.01 34 1 -0.01 0.01 -0.00 0.10 -0.06 0.14 0.23 -0.11 0.34 35 1 -0.00 0.01 0.00 -0.00 -0.04 0.03 0.03 -0.13 0.01 36 1 0.00 0.01 -0.03 -0.03 -0.02 0.13 0.10 0.02 -0.29 37 1 -0.02 0.02 0.08 -0.04 0.09 0.15 0.02 -0.05 -0.05 38 1 0.01 -0.02 -0.02 -0.01 -0.07 0.13 0.01 0.03 -0.10 39 1 0.04 -0.13 -0.06 0.02 -0.10 0.01 0.02 -0.02 -0.05 40 1 -0.03 -0.05 0.17 -0.03 -0.06 0.18 -0.00 0.01 -0.00 41 1 -0.01 0.02 0.04 0.01 -0.03 0.02 -0.01 0.04 0.02 42 1 0.39 -0.08 -0.13 -0.24 0.05 0.05 0.18 -0.06 -0.05 43 1 0.56 0.03 -0.53 -0.43 0.01 0.47 0.31 0.06 -0.26 94 95 96 A A A Frequencies -- 1391.2113 1395.7187 1428.5619 Red. masses -- 4.1535 2.9489 4.1851 Frc consts -- 4.7364 3.3845 5.0321 IR Inten -- 249.6237 112.7154 78.4875 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 0.03 3 9 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.02 4 8 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.02 -0.18 0.00 0.01 -0.08 -0.01 -0.01 0.13 -0.01 6 7 -0.01 -0.04 0.10 -0.01 -0.03 0.09 -0.00 -0.01 0.01 7 7 -0.01 -0.05 0.06 -0.01 -0.04 0.05 -0.00 -0.00 -0.00 8 7 0.03 0.09 -0.16 0.03 0.09 -0.16 0.00 -0.00 -0.02 9 7 -0.03 -0.08 0.13 0.02 0.05 -0.09 -0.00 0.01 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 0.03 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 12 6 0.01 0.00 -0.07 0.01 -0.01 -0.06 0.00 0.01 -0.01 13 6 -0.06 -0.01 0.09 -0.10 -0.01 0.13 0.00 0.02 0.02 14 6 0.05 -0.05 -0.01 0.02 -0.03 -0.03 -0.05 -0.05 -0.03 15 6 -0.01 0.05 -0.01 -0.02 -0.04 -0.02 0.17 0.10 0.19 16 6 -0.02 0.01 -0.02 0.01 0.02 0.01 -0.11 -0.12 -0.13 17 6 0.03 -0.03 0.03 0.01 0.01 0.02 -0.10 -0.00 -0.12 18 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.14 0.20 0.17 19 6 -0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.07 -0.14 -0.07 20 6 0.01 -0.04 0.02 -0.00 0.00 -0.01 -0.08 0.05 -0.10 21 6 -0.02 -0.01 0.04 0.01 0.01 -0.01 -0.00 0.00 0.01 22 6 0.02 -0.00 -0.08 -0.01 0.01 0.05 0.01 0.00 -0.03 23 6 0.00 -0.10 0.00 -0.00 0.07 0.00 -0.00 0.01 0.00 24 6 0.02 0.24 -0.09 -0.01 -0.16 0.06 -0.00 -0.02 0.01 25 6 0.01 -0.11 0.04 -0.00 0.06 -0.02 0.00 0.00 -0.00 26 6 0.02 0.00 -0.09 -0.01 0.00 0.06 -0.00 0.00 0.01 27 6 -0.04 0.10 0.09 0.02 -0.06 -0.06 0.00 -0.01 -0.01 28 6 0.01 -0.07 0.03 -0.00 0.04 -0.02 -0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.02 -0.01 0.08 -0.00 0.00 0.01 30 6 -0.02 0.05 0.06 0.01 -0.03 -0.04 0.00 -0.00 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 33 1 0.01 -0.05 -0.18 0.01 -0.05 -0.15 -0.00 0.01 -0.01 34 1 -0.02 0.01 -0.02 0.01 0.02 0.02 0.19 -0.15 0.30 35 1 -0.01 0.02 0.01 0.04 0.05 0.02 -0.10 -0.65 -0.24 36 1 0.02 0.00 -0.09 -0.05 -0.01 0.14 -0.02 -0.01 0.08 37 1 -0.02 -0.05 0.08 0.01 0.03 -0.07 0.00 0.00 -0.01 38 1 0.01 -0.01 -0.06 -0.00 0.01 0.02 0.00 0.01 -0.01 39 1 0.07 -0.21 -0.15 -0.05 0.14 0.09 -0.01 0.02 0.01 40 1 -0.05 -0.05 0.27 0.03 0.04 -0.19 0.00 0.01 -0.03 41 1 -0.03 0.05 0.06 0.01 -0.02 -0.03 -0.00 0.01 0.00 42 1 0.48 -0.07 -0.38 0.62 -0.11 -0.48 0.03 0.04 -0.15 43 1 -0.05 0.14 0.26 0.19 0.17 0.08 -0.05 -0.10 -0.06 97 98 99 A A A Frequencies -- 1436.0411 1465.7713 1468.9706 Red. masses -- 4.7137 3.3293 1.3269 Frc consts -- 5.7273 4.2144 1.6870 IR Inten -- 11.2322 26.9505 56.1320 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 -0.01 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.00 6 7 0.02 0.08 -0.21 -0.00 0.00 0.00 0.00 0.01 -0.03 7 7 -0.02 0.09 0.20 0.00 -0.00 -0.00 0.00 -0.01 -0.01 8 7 0.01 0.15 -0.00 0.00 0.01 -0.00 -0.02 0.05 0.05 9 7 -0.00 0.00 0.01 0.02 0.04 -0.06 -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 -0.20 -0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.03 -0.12 0.29 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 13 6 0.00 -0.04 -0.01 -0.00 0.00 0.02 -0.03 -0.04 -0.10 14 6 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 16 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.03 17 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.02 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.02 19 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.04 -0.01 -0.04 20 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 -0.00 -0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.01 0.00 24 6 -0.00 0.00 0.00 -0.01 -0.11 0.08 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 -0.01 0.11 -0.06 -0.00 0.01 -0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.18 0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.00 -0.04 0.03 0.18 -0.00 0.00 0.01 28 6 -0.00 0.00 -0.00 -0.01 0.12 -0.05 -0.00 0.01 -0.00 29 6 0.00 -0.00 -0.00 0.05 -0.09 -0.15 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.00 -0.05 0.06 0.18 -0.00 0.00 0.01 31 6 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 32 1 0.02 0.36 0.05 -0.00 -0.00 0.00 0.00 -0.04 -0.03 33 1 -0.01 -0.46 -0.26 -0.00 0.00 0.01 -0.01 -0.01 0.06 34 1 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.06 0.00 0.10 35 1 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.03 0.01 0.02 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.10 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 -0.05 -0.19 0.45 -0.00 -0.01 0.02 39 1 -0.00 -0.00 0.00 0.10 -0.37 -0.10 0.01 -0.02 -0.01 40 1 -0.00 -0.00 0.00 -0.04 -0.20 0.36 -0.00 -0.01 0.01 41 1 -0.00 0.00 0.00 0.10 -0.40 -0.15 0.01 -0.02 -0.01 42 1 0.08 0.02 -0.45 -0.01 0.02 -0.09 0.38 -0.26 0.48 43 1 -0.20 -0.06 0.14 -0.00 -0.06 -0.05 0.19 0.57 0.38 100 101 102 A A A Frequencies -- 1490.2182 1496.7429 1500.8475 Red. masses -- 3.6641 4.1089 3.4573 Frc consts -- 4.7942 5.4234 4.5885 IR Inten -- 204.3552 477.0096 16.9892 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 0.03 0.04 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 3 9 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.01 0.05 0.00 -0.01 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.01 -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 -0.11 8 7 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.02 0.24 0.21 9 7 0.01 -0.00 -0.03 0.04 0.02 -0.15 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 -0.00 0.10 0.10 12 6 -0.00 -0.02 0.00 0.00 0.01 0.01 -0.00 -0.19 -0.07 13 6 -0.02 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.05 -0.02 14 6 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 -0.01 0.12 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.00 16 6 0.11 -0.03 0.15 -0.03 -0.01 -0.05 -0.01 -0.00 -0.01 17 6 -0.13 -0.11 -0.17 0.03 0.05 0.04 0.01 0.01 0.01 18 6 -0.04 0.04 -0.06 0.01 -0.02 0.01 -0.00 -0.01 -0.00 19 6 0.16 -0.02 0.20 -0.04 0.00 -0.04 -0.00 0.00 -0.00 20 6 -0.12 -0.04 -0.14 0.03 0.00 0.04 0.00 -0.00 0.01 21 6 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 0.02 -0.02 22 6 -0.01 0.00 0.03 -0.01 0.01 0.05 -0.01 -0.01 0.03 23 6 0.01 -0.04 -0.03 0.04 -0.19 -0.13 0.00 -0.02 -0.01 24 6 -0.02 0.04 0.05 -0.08 0.15 0.31 -0.00 0.03 -0.00 25 6 0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.00 -0.01 0.00 26 6 0.00 0.01 -0.01 0.01 0.04 -0.10 -0.00 0.00 0.00 27 6 0.00 -0.01 -0.00 0.02 -0.07 -0.00 0.00 0.00 -0.01 28 6 -0.00 -0.00 0.02 -0.02 0.02 0.10 0.00 -0.01 0.01 29 6 -0.00 0.02 -0.00 -0.01 0.07 -0.04 -0.00 0.01 0.00 30 6 0.01 -0.02 -0.02 0.04 -0.11 -0.07 0.00 -0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 32 1 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.31 -0.11 33 1 -0.00 -0.01 0.01 0.00 0.00 -0.02 -0.04 -0.02 0.31 34 1 -0.33 -0.03 -0.51 0.09 -0.01 0.14 0.01 -0.00 0.02 35 1 -0.17 -0.23 -0.17 0.04 0.06 0.05 0.01 0.02 0.01 36 1 -0.03 -0.00 0.14 0.00 0.01 -0.01 -0.02 0.01 0.05 37 1 -0.02 0.03 0.08 -0.11 0.20 0.41 -0.00 -0.00 0.02 38 1 -0.01 0.00 0.03 -0.06 -0.01 0.27 0.00 0.01 -0.01 39 1 -0.02 0.06 0.05 -0.10 0.25 0.25 -0.00 0.02 0.01 40 1 -0.01 0.01 0.05 -0.07 0.03 0.32 -0.00 0.01 0.00 41 1 -0.02 0.07 0.05 -0.10 0.29 0.23 -0.01 0.02 0.01 42 1 0.27 -0.14 0.16 -0.02 0.01 0.02 0.03 0.07 -0.70 43 1 0.10 0.27 0.18 -0.00 -0.01 -0.01 -0.18 -0.23 -0.05 103 104 105 A A A Frequencies -- 1558.8915 1573.6206 1577.8927 Red. masses -- 5.0044 4.1626 8.0001 Frc consts -- 7.1653 6.0731 11.7355 IR Inten -- 110.4409 56.8816 700.2372 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 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.03 7 7 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 7 -0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 9 7 -0.01 0.05 0.02 0.01 0.02 -0.04 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.01 0.01 11 6 -0.00 0.03 0.03 -0.00 0.03 0.02 -0.00 0.03 0.02 12 6 -0.00 -0.01 0.02 -0.00 0.00 0.03 -0.00 0.00 0.04 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.05 0.00 -0.06 0.02 0.01 -0.01 0.02 -0.05 -0.08 15 6 -0.05 -0.10 -0.05 -0.04 -0.13 -0.04 0.09 0.35 0.08 16 6 0.02 0.07 0.02 0.01 0.07 0.01 -0.04 -0.17 -0.04 17 6 0.01 -0.13 0.02 0.01 -0.14 0.03 -0.02 0.30 -0.05 18 6 0.01 0.10 0.01 0.01 0.11 0.02 -0.06 -0.26 -0.08 19 6 0.02 -0.03 0.02 0.00 -0.04 0.00 0.04 0.09 0.04 20 6 -0.01 0.09 -0.03 0.00 0.11 -0.02 -0.02 -0.26 0.03 21 6 -0.10 -0.10 0.29 -0.03 -0.03 0.09 -0.09 -0.07 0.24 22 6 0.09 0.08 -0.29 0.03 0.02 -0.09 0.07 0.07 -0.23 23 6 -0.01 0.06 0.03 0.01 -0.07 -0.05 -0.00 0.02 0.01 24 6 0.00 -0.14 0.00 -0.05 0.06 0.20 -0.03 -0.07 0.13 25 6 -0.03 0.04 0.10 0.06 -0.10 -0.18 0.03 -0.06 -0.07 26 6 0.01 0.04 -0.10 -0.01 -0.05 0.08 0.00 -0.01 0.00 27 6 0.02 -0.10 -0.02 -0.03 0.10 0.06 -0.01 0.02 0.04 28 6 -0.03 0.07 0.08 0.04 -0.03 -0.15 0.01 0.03 -0.09 29 6 0.01 0.02 -0.07 -0.02 -0.06 0.15 -0.01 -0.05 0.10 30 6 0.02 -0.06 -0.01 -0.03 0.12 0.02 -0.02 0.07 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.08 -0.03 -0.00 -0.06 -0.02 0.00 -0.07 -0.03 33 1 -0.00 -0.03 -0.02 0.00 -0.03 -0.03 -0.00 -0.04 -0.04 34 1 -0.04 0.08 -0.08 -0.01 0.08 -0.04 0.02 -0.20 0.08 35 1 -0.05 -0.06 -0.07 -0.03 -0.07 -0.08 0.04 0.18 0.19 36 1 0.15 -0.03 -0.46 0.05 -0.01 -0.15 0.08 -0.01 -0.28 37 1 0.01 0.02 -0.04 -0.04 0.09 0.19 -0.02 0.06 0.07 38 1 -0.06 -0.02 0.36 0.07 0.01 -0.38 0.02 -0.00 -0.11 39 1 -0.08 0.19 0.21 0.10 -0.27 -0.24 0.04 -0.13 -0.08 40 1 -0.05 -0.03 0.27 0.08 0.02 -0.41 0.05 -0.00 -0.22 41 1 -0.07 0.16 0.17 0.11 -0.25 -0.27 0.06 -0.13 -0.15 42 1 -0.05 0.02 -0.04 -0.03 0.01 -0.01 0.06 -0.02 0.00 43 1 -0.06 -0.04 0.01 -0.02 -0.02 0.00 -0.04 0.04 0.07 106 107 108 A A A Frequencies -- 1586.0860 1628.6098 1657.6934 Red. masses -- 4.6722 7.1040 8.3553 Frc consts -- 6.9251 11.1016 13.5276 IR Inten -- 66.5603 0.7030 246.9809 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.02 -0.06 -0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.12 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 11 6 -0.01 0.23 0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.33 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.13 -0.02 -0.15 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.24 -0.05 0.34 17 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.18 0.12 -0.26 18 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.15 0.09 0.19 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.26 0.02 -0.33 20 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.15 -0.16 0.21 21 6 0.02 0.01 -0.05 -0.02 -0.01 0.05 -0.01 -0.00 0.04 22 6 -0.01 -0.01 0.04 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.01 -0.03 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.01 0.01 0.01 -0.03 0.36 -0.17 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.19 0.18 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.01 -0.06 0.27 0.04 0.00 -0.00 -0.00 28 6 -0.00 -0.01 0.01 0.04 -0.33 0.11 -0.00 0.00 0.00 29 6 0.00 0.01 -0.02 0.00 0.16 -0.15 0.00 -0.00 -0.01 30 6 0.00 -0.01 -0.00 0.05 -0.24 -0.01 -0.00 0.00 0.01 31 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.54 -0.20 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.01 -0.35 -0.44 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.28 -0.04 -0.40 35 1 0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.27 0.04 36 1 -0.02 0.00 0.07 0.02 -0.00 -0.06 0.01 0.01 -0.10 37 1 0.00 -0.01 -0.02 -0.00 0.06 0.04 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.02 0.09 -0.13 -0.33 0.00 0.00 -0.01 39 1 -0.01 0.02 0.01 0.10 -0.17 -0.33 -0.00 0.01 0.00 40 1 -0.01 0.00 0.03 -0.07 0.12 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.02 0.02 -0.07 0.08 0.26 0.00 -0.00 -0.00 42 1 0.01 -0.02 0.07 -0.00 0.00 -0.00 -0.06 0.02 -0.02 43 1 -0.02 0.05 0.11 -0.01 -0.00 0.00 0.00 -0.03 -0.02 109 110 111 A A A Frequencies -- 1681.9691 2366.4858 3119.2315 Red. masses -- 5.9894 12.6785 1.0654 Frc consts -- 9.9832 41.8338 6.1077 IR Inten -- 31.2177 129.0844 6.9199 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 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 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.08 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.03 -0.29 0.00 -0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.73 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.04 0.13 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.09 0.32 0.12 -0.00 0.01 -0.00 0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.09 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.38 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.48 0.58 -0.52 112 113 114 A A A Frequencies -- 3178.6302 3216.0849 3222.5289 Red. masses -- 1.0888 1.1023 1.0887 Frc consts -- 6.4816 6.7176 6.6610 IR Inten -- 96.0627 0.8718 6.0111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.60 -0.48 0.63 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.19 0.84 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.30 0.37 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.25 0.87 0.17 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.21 0.24 -0.22 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3231.2046 3240.3008 3246.4566 Red. masses -- 1.0898 1.0959 1.0956 Frc consts -- 6.7037 6.7797 6.8031 IR Inten -- 1.1677 5.4313 1.8457 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.02 -0.07 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 38 1 0.01 -0.06 -0.01 0.11 -0.46 -0.05 -0.01 0.05 0.01 39 1 0.00 0.02 -0.03 -0.04 -0.54 0.68 0.00 0.05 -0.07 40 1 -0.18 0.83 0.10 0.01 -0.05 -0.01 0.11 -0.48 -0.06 41 1 -0.02 -0.31 0.39 -0.00 -0.05 0.07 -0.04 -0.53 0.67 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3249.2584 3251.8037 3289.8476 Red. masses -- 1.0913 1.0878 1.0974 Frc consts -- 6.7885 6.7774 6.9980 IR Inten -- 3.2431 11.8239 3.6929 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.08 -0.01 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.48 0.86 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.05 34 1 0.02 1.00 0.02 0.00 0.04 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 -0.04 -0.00 0.01 0.99 0.11 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 -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 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3296.4851 3309.4685 3827.1048 Red. masses -- 1.0925 1.0998 1.0662 Frc consts -- 6.9948 7.0974 9.2006 IR Inten -- 17.1537 0.9408 39.7892 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 0.18 0.04 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.87 -0.47 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -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 -- 5298.23640******************** X -0.20139 -0.58933 0.78239 Y 0.01222 0.79718 0.60362 Z 0.97943 -0.13113 0.15334 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01635 0.00278 0.00264 Rotational constants (GHZ): 0.34063 0.05788 0.05504 Zero-point vibrational energy 801965.6 (Joules/Mol) 191.67439 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.02 20.73 40.67 44.52 59.17 (Kelvin) 66.78 85.25 106.78 130.07 146.26 184.99 199.59 230.24 234.45 258.45 275.68 322.04 355.80 399.43 412.20 421.33 448.99 495.07 514.46 536.90 575.41 583.78 593.25 631.90 654.82 667.99 698.49 718.02 765.30 781.78 800.24 810.89 818.58 830.36 836.05 858.31 906.79 942.13 956.90 969.71 971.48 998.45 1004.50 1050.51 1064.15 1127.31 1130.16 1133.31 1151.87 1213.32 1221.51 1227.49 1236.66 1249.97 1256.24 1282.13 1300.22 1306.70 1352.14 1366.13 1406.44 1407.13 1440.93 1443.88 1487.49 1493.82 1497.80 1515.27 1586.84 1662.13 1691.70 1699.36 1727.80 1748.98 1749.44 1788.04 1791.21 1805.05 1827.99 1836.57 1863.31 1883.86 1913.04 1918.32 1933.53 1957.60 1970.85 1979.70 2001.64 2008.13 2055.38 2066.14 2108.92 2113.52 2144.09 2153.48 2159.38 2242.90 2264.09 2270.24 2282.02 2343.21 2385.05 2419.98 3404.85 4487.88 4573.34 4627.23 4636.50 4648.98 4662.07 4670.93 4674.96 4678.62 4733.36 4742.91 4761.59 5506.35 Zero-point correction= 0.305453 (Hartree/Particle) Thermal correction to Energy= 0.330468 Thermal correction to Enthalpy= 0.331412 Thermal correction to Gibbs Free Energy= 0.246236 Sum of electronic and zero-point Energies= -1753.271355 Sum of electronic and thermal Energies= -1753.246340 Sum of electronic and thermal Enthalpies= -1753.245396 Sum of electronic and thermal Free Energies= -1753.330572 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.372 95.522 179.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.936 Vibrational 205.594 89.561 98.329 Vibration 1 0.593 1.987 7.564 Vibration 2 0.593 1.986 7.285 Vibration 3 0.593 1.984 5.948 Vibration 4 0.594 1.984 5.768 Vibration 5 0.594 1.981 5.204 Vibration 6 0.595 1.979 4.964 Vibration 7 0.597 1.974 4.482 Vibration 8 0.599 1.966 4.038 Vibration 9 0.602 1.956 3.651 Vibration 10 0.604 1.948 3.422 Vibration 11 0.611 1.925 2.967 Vibration 12 0.614 1.915 2.821 Vibration 13 0.622 1.891 2.549 Vibration 14 0.623 1.888 2.515 Vibration 15 0.629 1.867 2.332 Vibration 16 0.634 1.851 2.212 Vibration 17 0.649 1.805 1.928 Vibration 18 0.661 1.767 1.750 Vibration 19 0.679 1.715 1.548 Vibration 20 0.684 1.699 1.495 Vibration 21 0.688 1.687 1.457 Vibration 22 0.700 1.651 1.351 Vibration 23 0.723 1.587 1.193 Vibration 24 0.733 1.560 1.133 Vibration 25 0.745 1.527 1.067 Vibration 26 0.766 1.470 0.963 Vibration 27 0.771 1.458 0.942 Vibration 28 0.776 1.443 0.918 Vibration 29 0.799 1.385 0.829 Vibration 30 0.813 1.350 0.780 Vibration 31 0.822 1.329 0.754 Vibration 32 0.842 1.282 0.695 Vibration 33 0.854 1.252 0.661 Vibration 34 0.887 1.179 0.583 Vibration 35 0.898 1.154 0.558 Vibration 36 0.912 1.126 0.531 Vibration 37 0.919 1.110 0.517 Vibration 38 0.925 1.098 0.506 Vibration 39 0.934 1.081 0.491 Vibration 40 0.938 1.072 0.483 Vibration 41 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.548888-113 -113.260517 -260.791977 Total V=0 0.172899D+28 27.237791 62.717332 Vib (Bot) 0.613419-129 -129.212243 -297.522184 Vib (Bot) 1 0.165438D+02 1.218636 2.806012 Vib (Bot) 2 0.143789D+02 1.157724 2.665759 Vib (Bot) 3 0.732594D+01 0.864863 1.991421 Vib (Bot) 4 0.669099D+01 0.825491 1.900762 Vib (Bot) 5 0.503072D+01 0.701630 1.615563 Vib (Bot) 6 0.445507D+01 0.648855 1.494044 Vib (Bot) 7 0.348548D+01 0.542263 1.248606 Vib (Bot) 8 0.277731D+01 0.443624 1.021483 Vib (Bot) 9 0.227422D+01 0.356832 0.821637 Vib (Bot) 10 0.201823D+01 0.304971 0.702221 Vib (Bot) 11 0.158618D+01 0.200353 0.461330 Vib (Bot) 12 0.146630D+01 0.166223 0.382742 Vib (Bot) 13 0.126332D+01 0.101515 0.233747 Vib (Bot) 14 0.123953D+01 0.093259 0.214736 Vib (Bot) 15 0.111827D+01 0.048548 0.111786 Vib (Bot) 16 0.104392D+01 0.018666 0.042980 Vib (Bot) 17 0.882312D+00 -0.054378 -0.125210 Vib (Bot) 18 0.790243D+00 -0.102239 -0.235414 Vib (Bot) 19 0.693399D+00 -0.159017 -0.366150 Vib (Bot) 20 0.668759D+00 -0.174730 -0.402332 Vib (Bot) 21 0.652014D+00 -0.185743 -0.427689 Vib (Bot) 22 0.605208D+00 -0.218095 -0.502183 Vib (Bot) 23 0.538237D+00 -0.269027 -0.619457 Vib (Bot) 24 0.513428D+00 -0.289520 -0.666645 Vib (Bot) 25 0.486827D+00 -0.312625 -0.719846 Vib (Bot) 26 0.445693D+00 -0.350964 -0.808124 Vib (Bot) 27 0.437424D+00 -0.359097 -0.826851 Vib (Bot) 28 0.428334D+00 -0.368218 -0.847853 Vib (Bot) 29 0.393867D+00 -0.404651 -0.931743 Vib (Bot) 30 0.375223D+00 -0.425711 -0.980235 Vib (Bot) 31 0.365052D+00 -0.437646 -1.007716 Vib (Bot) 32 0.342878D+00 -0.464860 -1.070381 Vib (Bot) 33 0.329612D+00 -0.481996 -1.109838 Vib (Bot) 34 0.300135D+00 -0.522683 -1.203523 Vib (Bot) 35 0.290653D+00 -0.536625 -1.235625 Vib (Bot) 36 0.280475D+00 -0.552106 -1.271271 Vib (Bot) 37 0.274802D+00 -0.560980 -1.291705 Vib (Bot) 38 0.270793D+00 -0.567363 -1.306400 Vib (Bot) 39 0.264792D+00 -0.577095 -1.328811 Vib (Bot) 40 0.261954D+00 -0.581776 -1.339588 Vib (Bot) 41 0.251190D+00 -0.599998 -1.381546 Vib (V=0) 0.193226D+12 11.286065 25.987126 Vib (V=0) 1 0.170514D+02 1.231759 2.836230 Vib (V=0) 2 0.148875D+02 1.172823 2.700525 Vib (V=0) 3 0.784298D+01 0.894481 2.059619 Vib (V=0) 4 0.720965D+01 0.857914 1.975420 Vib (V=0) 5 0.555551D+01 0.744724 1.714789 Vib (V=0) 6 0.498304D+01 0.697495 1.606041 Vib (V=0) 7 0.402116D+01 0.604351 1.391571 Vib (V=0) 8 0.332196D+01 0.521394 1.200555 Vib (V=0) 9 0.282853D+01 0.451561 1.039759 Vib (V=0) 10 0.257924D+01 0.411492 0.947496 Vib (V=0) 11 0.216312D+01 0.335081 0.771552 Vib (V=0) 12 0.204920D+01 0.311585 0.717451 Vib (V=0) 13 0.185867D+01 0.269203 0.619862 Vib (V=0) 14 0.183658D+01 0.264010 0.607905 Vib (V=0) 15 0.172496D+01 0.236780 0.545206 Vib (V=0) 16 0.165748D+01 0.219449 0.505299 Vib (V=0) 17 0.151414D+01 0.180165 0.414846 Vib (V=0) 18 0.143514D+01 0.156894 0.361262 Vib (V=0) 19 0.135487D+01 0.131898 0.303705 Vib (V=0) 20 0.133501D+01 0.125484 0.288937 Vib (V=0) 21 0.132166D+01 0.121119 0.278887 Vib (V=0) 22 0.128503D+01 0.108914 0.250784 Vib (V=0) 23 0.123464D+01 0.091541 0.210781 Vib (V=0) 24 0.121666D+01 0.085171 0.196113 Vib (V=0) 25 0.119785D+01 0.078404 0.180532 Vib (V=0) 26 0.116981D+01 0.068115 0.156840 Vib (V=0) 27 0.116433D+01 0.066078 0.152150 Vib (V=0) 28 0.115838D+01 0.063853 0.147026 Vib (V=0) 29 0.113650D+01 0.055569 0.127952 Vib (V=0) 30 0.112513D+01 0.051204 0.117902 Vib (V=0) 31 0.111908D+01 0.048862 0.112509 Vib (V=0) 32 0.110627D+01 0.043862 0.100995 Vib (V=0) 33 0.109887D+01 0.040946 0.094282 Vib (V=0) 34 0.108316D+01 0.034694 0.079887 Vib (V=0) 35 0.107834D+01 0.032756 0.075425 Vib (V=0) 36 0.107329D+01 0.030719 0.070733 Vib (V=0) 37 0.107054D+01 0.029603 0.068163 Vib (V=0) 38 0.106862D+01 0.028823 0.066368 Vib (V=0) 39 0.106579D+01 0.027670 0.063713 Vib (V=0) 40 0.106446D+01 0.027131 0.062471 Vib (V=0) 41 0.105955D+01 0.025122 0.057844 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.263465D+08 7.420724 17.086848 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000000027 -0.000000062 2 9 -0.000000557 -0.000000426 0.000000285 3 9 -0.000000785 0.000000225 -0.000000061 4 8 0.000000212 0.000000148 -0.000000079 5 1 0.000000176 -0.000000084 0.000000032 6 7 -0.000000285 0.000000654 -0.000000323 7 7 -0.000000629 0.000000617 -0.000000288 8 7 -0.000000291 0.000000617 -0.000000294 9 7 0.000000185 -0.000000016 0.000000015 10 7 0.000000649 -0.000000602 0.000000263 11 6 -0.000000600 0.000000677 -0.000000292 12 6 -0.000000100 0.000000615 -0.000000279 13 6 -0.000000221 0.000000525 -0.000000274 14 6 -0.000000082 0.000000210 -0.000000148 15 6 -0.000000447 -0.000000020 -0.000000000 16 6 -0.000000393 -0.000000149 0.000000061 17 6 -0.000000609 -0.000000235 0.000000184 18 6 -0.000000901 -0.000000222 0.000000263 19 6 -0.000001065 -0.000000394 0.000000040 20 6 -0.000000798 0.000000134 -0.000000030 21 6 -0.000000084 0.000000101 -0.000000095 22 6 0.000000167 -0.000000019 0.000000054 23 6 0.000000747 -0.000000141 0.000000058 24 6 0.000000492 -0.000000175 0.000000059 25 6 0.000000528 -0.000000246 0.000000100 26 6 0.000000842 -0.000000280 0.000000115 27 6 0.000000874 -0.000000364 0.000000139 28 6 0.000000591 -0.000000438 0.000000184 29 6 0.000000271 -0.000000390 0.000000196 30 6 0.000000246 -0.000000291 0.000000128 31 6 0.000000610 -0.000000510 0.000000263 32 1 -0.000000824 0.000000692 -0.000000303 33 1 0.000000171 0.000000569 -0.000000288 34 1 -0.000000124 -0.000000156 0.000000090 35 1 -0.000001124 -0.000000472 0.000000300 36 1 -0.000000329 0.000000135 -0.000000027 37 1 0.000001013 -0.000000183 0.000000050 38 1 0.000001077 -0.000000222 0.000000052 39 1 0.000001126 -0.000000381 0.000000142 40 1 0.000000044 -0.000000443 0.000000221 41 1 -0.000000002 -0.000000280 0.000000126 42 1 -0.000000416 0.000000603 -0.000000269 43 1 0.000000029 0.000000643 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001126 RMS 0.000000427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000208 RMS 0.000000025 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 --- 0.00074 0.00248 0.00471 0.00538 0.00618 Eigenvalues --- 0.00803 0.01116 0.01255 0.01478 0.01537 Eigenvalues --- 0.01569 0.01618 0.01732 0.01819 0.01841 Eigenvalues --- 0.01935 0.01982 0.02268 0.02324 0.02336 Eigenvalues --- 0.02423 0.02496 0.02617 0.02622 0.02722 Eigenvalues --- 0.02731 0.02845 0.03042 0.03273 0.03479 Eigenvalues --- 0.03743 0.04255 0.04293 0.04660 0.05466 Eigenvalues --- 0.05583 0.05806 0.06337 0.06444 0.07236 Eigenvalues --- 0.07346 0.07802 0.08144 0.09948 0.10735 Eigenvalues --- 0.10803 0.11011 0.11406 0.11496 0.11799 Eigenvalues --- 0.11857 0.11921 0.11999 0.12721 0.12824 Eigenvalues --- 0.13590 0.14523 0.15480 0.15607 0.16269 Eigenvalues --- 0.17656 0.17694 0.18386 0.18520 0.19028 Eigenvalues --- 0.19361 0.19601 0.19899 0.20754 0.21468 Eigenvalues --- 0.21705 0.22981 0.23577 0.24577 0.26122 Eigenvalues --- 0.27093 0.27120 0.28711 0.28892 0.29893 Eigenvalues --- 0.31503 0.31720 0.33083 0.34679 0.34802 Eigenvalues --- 0.35393 0.35545 0.35892 0.36517 0.36794 Eigenvalues --- 0.36800 0.36914 0.36992 0.37323 0.37380 Eigenvalues --- 0.37536 0.37944 0.38114 0.38431 0.38714 Eigenvalues --- 0.39220 0.40671 0.41492 0.41869 0.43372 Eigenvalues --- 0.43481 0.43715 0.44633 0.46568 0.47172 Eigenvalues --- 0.47456 0.47679 0.48197 0.49929 0.51605 Eigenvalues --- 0.52184 0.52704 0.52940 0.53656 0.54741 Eigenvalues --- 0.58395 0.62953 1.26303 Angle between quadratic step and forces= 83.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36507 0.00000 0.00000 0.00000 0.00000 3.36507 R2 3.20376 0.00000 0.00000 0.00000 0.00000 3.20376 R3 2.54119 -0.00000 0.00000 -0.00000 -0.00000 2.54119 R4 2.57895 0.00000 0.00000 -0.00000 -0.00000 2.57895 R5 1.82663 0.00000 0.00000 0.00000 0.00000 1.82663 R6 2.66988 0.00000 0.00000 -0.00000 -0.00000 2.66988 R7 2.56922 -0.00000 0.00000 -0.00000 -0.00000 2.56922 R8 2.49162 0.00000 0.00000 0.00000 0.00000 2.49162 R9 2.55390 -0.00000 0.00000 -0.00000 -0.00000 2.55390 R10 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R11 2.54730 -0.00000 0.00000 -0.00000 -0.00000 2.54730 R12 2.71670 -0.00000 0.00000 0.00000 0.00000 2.71670 R13 2.53043 0.00000 0.00000 -0.00000 -0.00000 2.53043 R14 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R15 2.19710 -0.00000 0.00000 -0.00000 -0.00000 2.19710 R16 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R17 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R18 2.92423 -0.00000 0.00000 -0.00000 -0.00000 2.92423 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R21 2.96095 -0.00000 0.00000 0.00000 0.00000 2.96095 R22 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R23 2.64057 -0.00000 0.00000 0.00000 0.00000 2.64057 R24 2.63714 0.00000 0.00000 0.00000 0.00000 2.63714 R25 2.62508 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R26 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R27 2.64681 -0.00000 0.00000 -0.00000 -0.00000 2.64681 R28 2.59842 -0.00000 0.00000 -0.00000 -0.00000 2.59842 R29 2.05849 -0.00000 0.00000 -0.00000 -0.00000 2.05849 R30 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R31 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R32 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R33 2.64033 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 R35 2.77747 0.00000 0.00000 0.00000 0.00000 2.77747 R36 2.64912 0.00000 0.00000 0.00000 0.00000 2.64912 R37 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R38 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R39 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R40 2.64907 0.00000 0.00000 0.00000 0.00000 2.64907 R41 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R42 2.64970 0.00000 0.00000 0.00000 0.00000 2.64970 R43 2.70240 0.00000 0.00000 0.00000 0.00000 2.70240 R44 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R45 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R46 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A3 1.78656 -0.00000 0.00000 -0.00000 -0.00000 1.78656 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A7 2.25166 -0.00000 0.00000 -0.00000 -0.00000 2.25166 A8 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 A10 2.15006 -0.00000 0.00000 -0.00000 -0.00000 2.15006 A11 2.12039 0.00000 0.00000 0.00000 0.00000 2.12039 A12 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A13 2.21845 0.00000 0.00000 -0.00000 -0.00000 2.21845 A14 2.13910 0.00000 0.00000 0.00000 0.00000 2.13910 A15 1.93335 0.00000 0.00000 0.00000 0.00000 1.93335 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A19 1.88803 -0.00000 0.00000 -0.00000 -0.00000 1.88803 A20 1.91777 0.00000 0.00000 -0.00000 -0.00000 1.91777 A21 1.82901 -0.00000 0.00000 0.00000 0.00000 1.82901 A22 1.94809 -0.00000 0.00000 -0.00000 -0.00000 1.94809 A23 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A24 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 A25 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A26 1.86490 -0.00000 0.00000 -0.00000 -0.00000 1.86490 A27 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A28 2.11680 0.00000 0.00000 -0.00000 -0.00000 2.11680 A29 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A30 2.08076 -0.00000 0.00000 0.00000 0.00000 2.08076 A31 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A32 2.06952 0.00000 0.00000 -0.00000 -0.00000 2.06952 A33 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 A34 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A35 2.11962 0.00000 0.00000 0.00000 0.00000 2.11962 A36 2.05192 -0.00000 0.00000 -0.00000 -0.00000 2.05192 A37 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A38 2.15329 0.00000 0.00000 0.00000 0.00000 2.15329 A39 2.13175 0.00000 0.00000 0.00000 0.00000 2.13175 A40 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A41 2.11246 0.00000 0.00000 0.00000 0.00000 2.11246 A42 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A43 2.22461 0.00000 0.00000 0.00000 0.00000 2.22461 A44 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 A45 2.01018 -0.00000 0.00000 -0.00000 -0.00000 2.01018 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19463 0.00000 0.00000 0.00000 0.00000 2.19463 A48 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A49 1.94707 -0.00000 0.00000 -0.00000 -0.00000 1.94707 A50 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A51 2.23240 0.00000 0.00000 0.00000 0.00000 2.23240 A52 2.00321 0.00000 0.00000 -0.00000 -0.00000 2.00321 A53 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A54 2.18748 0.00000 0.00000 0.00000 0.00000 2.18748 A55 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A56 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A57 2.08047 -0.00000 0.00000 -0.00000 -0.00000 2.08047 A58 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A59 2.10438 -0.00000 0.00000 0.00000 0.00000 2.10438 A60 2.07314 0.00000 0.00000 -0.00000 -0.00000 2.07314 A61 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A62 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A63 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A64 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A65 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A66 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A67 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A68 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A69 2.10330 -0.00000 0.00000 -0.00000 -0.00000 2.10330 A70 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10527 A71 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A72 2.10211 0.00000 0.00000 -0.00000 -0.00000 2.10211 A73 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00580 0.00000 0.00000 0.00000 0.00000 -0.00580 D2 3.08174 0.00000 0.00000 0.00000 0.00000 3.08174 D3 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D4 3.11976 -0.00000 0.00000 0.00000 0.00000 3.11976 D5 -2.88501 -0.00000 0.00000 0.00000 0.00000 -2.88501 D6 -0.82781 0.00000 0.00000 0.00000 0.00000 -0.82781 D7 1.26603 -0.00000 0.00000 0.00000 0.00000 1.26603 D8 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.01258 0.00000 0.00000 -0.00000 -0.00000 -0.01258 D11 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D12 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D13 -3.01665 -0.00000 0.00000 0.00000 0.00000 -3.01665 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.12788 0.00000 0.00000 0.00000 0.00000 -3.12788 D16 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D17 -3.12361 0.00000 0.00000 -0.00000 -0.00000 -3.12361 D18 3.00562 0.00000 0.00000 -0.00000 -0.00000 3.00562 D19 -0.13510 -0.00000 0.00000 -0.00000 -0.00000 -0.13510 D20 1.73477 -0.00000 0.00000 -0.00000 -0.00000 1.73476 D21 -0.37358 0.00000 0.00000 -0.00000 -0.00000 -0.37358 D22 -2.46262 -0.00000 0.00000 -0.00000 -0.00000 -2.46262 D23 -1.23929 -0.00000 0.00000 -0.00000 -0.00000 -1.23929 D24 2.93555 0.00000 0.00000 -0.00000 -0.00000 2.93555 D25 0.84651 -0.00000 0.00000 -0.00000 -0.00000 0.84651 D26 0.01222 -0.00000 0.00000 -0.00000 -0.00000 0.01222 D27 -3.07790 -0.00000 0.00000 -0.00000 -0.00000 -3.07790 D28 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D29 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.20746 0.00000 0.00000 0.00000 0.00000 1.20746 D31 -0.88022 0.00000 0.00000 0.00000 0.00000 -0.88022 D32 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19988 0.00000 0.00000 0.00000 0.00000 1.19988 D35 -0.86341 0.00000 0.00000 0.00000 0.00000 -0.86341 D36 -0.89676 -0.00000 0.00000 0.00000 0.00000 -0.89676 D37 -2.98444 -0.00000 0.00000 0.00000 0.00000 -2.98444 D38 1.23546 -0.00000 0.00000 0.00000 0.00000 1.23546 D39 -0.08946 -0.00000 0.00000 0.00000 0.00000 -0.08946 D40 -3.11711 -0.00000 0.00000 0.00000 0.00000 -3.11711 D41 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 D42 -1.10486 -0.00000 0.00000 0.00000 0.00000 -1.10486 D43 -2.23838 0.00000 0.00000 0.00000 0.00000 -2.23838 D44 1.01715 0.00000 0.00000 0.00000 0.00000 1.01715 D45 0.12703 -0.00000 0.00000 -0.00000 -0.00000 0.12703 D46 -3.00765 -0.00000 0.00000 -0.00000 -0.00000 -3.00765 D47 -1.92897 -0.00000 0.00000 -0.00000 -0.00000 -1.92897 D48 1.21953 0.00000 0.00000 -0.00000 -0.00000 1.21953 D49 2.26857 -0.00000 0.00000 -0.00000 -0.00000 2.26856 D50 -0.86612 -0.00000 0.00000 -0.00000 -0.00000 -0.86612 D51 -3.05762 -0.00000 0.00000 -0.00000 -0.00000 -3.05762 D52 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D53 -0.02730 -0.00000 0.00000 -0.00000 -0.00000 -0.02730 D54 3.03512 0.00000 0.00000 -0.00000 -0.00000 3.03512 D55 0.02792 0.00000 0.00000 0.00000 0.00000 0.02792 D56 3.10925 0.00000 0.00000 0.00000 0.00000 3.10925 D57 -3.00029 0.00000 0.00000 0.00000 0.00000 -3.00029 D58 0.08104 -0.00000 0.00000 0.00000 0.00000 0.08104 D59 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D60 -0.06170 -0.00000 0.00000 -0.00000 -0.00000 -0.06171 D61 0.07475 0.00000 0.00000 0.00000 0.00000 0.07475 D62 -3.12689 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D63 -3.10667 -0.00000 0.00000 0.00000 0.00000 -3.10667 D64 0.09890 -0.00000 0.00000 0.00000 0.00000 0.09891 D65 0.09569 0.00000 0.00000 0.00000 0.00000 0.09569 D66 -2.98192 0.00000 0.00000 0.00000 0.00000 -2.98192 D67 -0.04125 -0.00000 0.00000 -0.00000 -0.00000 -0.04125 D68 3.03329 -0.00000 0.00000 -0.00000 -0.00000 3.03329 D69 3.03326 -0.00000 0.00000 -0.00000 -0.00000 3.03326 D70 -0.04652 0.00000 0.00000 -0.00000 -0.00000 -0.04652 D71 0.07555 -0.00000 0.00000 0.00000 0.00000 0.07555 D72 -3.12457 0.00000 0.00000 0.00000 0.00000 -3.12457 D73 -3.07282 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D74 0.01024 -0.00000 0.00000 0.00000 0.00000 0.01024 D75 0.00952 0.00000 0.00000 -0.00000 -0.00000 0.00952 D76 3.13319 -0.00000 0.00000 0.00000 0.00000 3.13319 D77 -3.11037 0.00000 0.00000 -0.00000 -0.00000 -3.11037 D78 0.01330 -0.00000 0.00000 -0.00000 -0.00000 0.01330 D79 -2.96908 -0.00000 0.00000 -0.00001 -0.00001 -2.96910 D80 0.17058 -0.00000 0.00000 -0.00001 -0.00001 0.17057 D81 0.19128 -0.00000 0.00000 -0.00001 -0.00001 0.19127 D82 -2.95225 -0.00000 0.00000 -0.00001 -0.00001 -2.95226 D83 -3.13654 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D84 0.02006 -0.00000 0.00000 -0.00000 -0.00000 0.02006 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 -3.11960 0.00000 0.00000 -0.00000 -0.00000 -3.11960 D87 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D88 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D89 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D90 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D91 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D92 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D93 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D94 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D98 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D99 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D100 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D103 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D104 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D105 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.892757D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7807 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6954 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3447 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3647 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4128 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3596 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3185 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.348 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4376 -DE/DX = 0.0 ! ! R13 R(9,22) 1.339 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3432 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5474 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5669 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4734 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3973 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4006 -DE/DX = 0.0 ! ! R28 R(18,19) 1.375 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0893 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3649 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0845 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3972 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4698 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4019 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3866 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0854 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0851 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0852 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0847 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8565 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5608 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3624 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1908 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7887 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6299 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.0104 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1624 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3194 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1896 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4891 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3304 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1079 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5616 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7729 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6829 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9424 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3891 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1761 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8801 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7948 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.6174 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2972 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.0314 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.2911 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.851 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4513 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.2837 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.9485 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2188 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.0553 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5746 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6296 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8359 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.4453 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5662 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9504 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3744 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.1403 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4914 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.0349 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.3815 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.4608 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3631 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1751 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6417 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7433 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5414 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5588 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5228 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9069 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7754 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8835 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3333 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6236 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1743 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.202 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6401 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5722 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7823 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6865 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.5123 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8006 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1417 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.846 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0122 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7056 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7843 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.51 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6228 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.935 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4422 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.934 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9711 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3325 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5709 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.112 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.7491 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2987 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.4299 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.5382 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2444 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7662 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7207 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.2266 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7562 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -172.8412 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3167 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2141 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9807 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.9695 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.2093 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.7409 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.3947 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.4043 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0978 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.0062 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1948 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5013 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7002 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.3509 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8059 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8397 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1824 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.433 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.6505 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6367 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.7479 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.4696 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3806 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.996 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7865 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.1257 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.5973 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.1676 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.304 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.2499 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2785 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2784 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.3258 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.5221 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.8737 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.9791 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.6251 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.1888 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.2748 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.564 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.8996 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5995 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1468 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.9042 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.6432 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9053 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5355 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.283 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.1577 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.999 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.6668 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.4826 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.8516 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3637 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.7949 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.7929 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.6656 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.3288 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0248 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0595 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5868 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5454 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5185 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.2111 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.762 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -170.1167 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 9.7727 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 10.9588 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -169.1519 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.7108 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.1495 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.4 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.7398 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.732 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1735 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.376 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.7186 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.14 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8404 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.0149 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.6855 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1486 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9937 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.554 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.3036 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1722 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9227 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9704 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0653 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0926 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9966 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8118 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0922 -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 0.313563D+01 0.796998D+01 0.265850D+02 x 0.785460D-02 0.199644D-01 0.665941D-01 y -0.277214D+01 -0.704608D+01 -0.235032D+02 z 0.146538D+01 0.372463D+01 0.124240D+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 0.498594D+03 0.738840D+02 0.822070D+02 aniso 0.714596D+03 0.105892D+03 0.117821D+03 xx 0.190636D+03 0.282493D+02 0.314316D+02 yx -0.436051D+02 -0.646161D+01 -0.718952D+01 yy 0.395802D+03 0.586518D+02 0.652589D+02 zx -0.111391D+02 -0.165064D+01 -0.183658D+01 zy -0.176439D+03 -0.261456D+02 -0.290909D+02 zz 0.909343D+03 0.134751D+03 0.149930D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.11522064 17.68198940 -2.02169656 9 -0.15117667 8.71660338 -11.22861698 9 5.71330162 17.07317541 -12.63571213 8 5.10396092 13.70680565 -5.36169873 1 3.30382104 13.50033017 -5.13053830 7 9.07757748 8.03965106 -9.00345794 7 9.07243179 11.56458747 -11.42806519 7 8.85206627 12.16930984 -8.95659939 7 3.55064546 21.48588115 -5.10301881 7 -0.25254889 34.78235833 -1.22810282 6 9.20823161 9.07514245 -11.35112801 6 8.83497672 10.04717000 -7.54771814 6 8.35664862 14.73020150 -8.19707764 6 5.51880470 15.10395576 -7.59868901 6 3.91050959 14.05625897 -9.85322675 6 2.48314678 11.85992846 -9.51948618 6 1.21284081 10.83264089 -11.57425266 6 1.21878951 12.02416906 -13.93769298 6 2.70624414 14.13651342 -14.21566923 6 4.06945214 15.12182596 -12.26026405 6 4.84582992 17.78991130 -7.30676510 6 4.15588026 19.02889376 -5.10518533 6 3.28768459 20.54703422 -0.85090065 6 3.08405201 22.35502062 -2.76428605 6 2.38153370 25.01619575 -2.39150563 6 2.25577789 26.09421145 0.02508621 6 1.57768668 28.60637596 0.33302594 6 1.01775772 30.08424459 -1.79299583 6 1.14872420 29.02803644 -4.21955185 6 1.82765932 26.51458088 -4.50619562 6 0.31743830 32.67582774 -1.48283764 1 9.42342242 7.96498269 -13.05280183 1 8.64329249 10.07900569 -5.51667245 1 2.44204838 10.85083369 -7.73848399 1 -0.02570005 11.31310478 -15.41519518 1 4.87311950 18.95632016 -8.99161789 1 2.95197480 20.79321282 1.15077470 1 2.71319268 24.98382692 1.68782280 1 1.48632440 29.43809669 2.20499164 1 0.71529361 30.18272884 -5.85786171 1 1.93598916 25.67438961 -6.37283200 1 8.93159320 15.96152363 -9.73994242 1 9.43867575 15.18261162 -6.49681594 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.313563D+01 0.796998D+01 0.265850D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.313563D+01 0.796998D+01 0.265850D+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 0.498594D+03 0.738840D+02 0.822070D+02 aniso 0.714596D+03 0.105892D+03 0.117821D+03 xx 0.190566D+03 0.282390D+02 0.314201D+02 yx -0.317018D+02 -0.469772D+01 -0.522692D+01 yy 0.651295D+03 0.965120D+02 0.107384D+03 zx 0.317142D+02 0.469956D+01 0.522896D+01 zy 0.311517D+03 0.461621D+02 0.513622D+02 zz 0.653920D+03 0.969009D+02 0.107817D+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,2.1891136938,5.321930779 8,7.7668116891\F,-0.0879215337,7.408658342,1.3012678466\F,3.0202223347 ,10.138242245,4.8550055406\O,2.7047280782,5.9022083597,5.0797868189\H, 1.7522806613,5.7415637499,5.0427431375\N,4.7981128955,6.207610977,1.52 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Job cpu time: 0 days 2 hours 39 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 40 minutes 28.3 seconds. File lengths (MBytes): RWF= 1414 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 06:15:43 2023.