Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_dmso.com Output=isavuconazole_2113413_APFD_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-119213.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= 119215. 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=dmso) ---------------------------------------------------------------------- 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=21,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3277 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3283 234. Error on total polarization charges = 0.01010 SCF Done: E(RAPFD) = -1753.58982700 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03626 -24.75982 -24.75968 -19.23442 -14.46749 Alpha occ. eigenvalues -- -14.40406 -14.40005 -14.38324 -14.36859 -10.32394 Alpha occ. eigenvalues -- -10.31203 -10.30271 -10.29594 -10.28924 -10.28602 Alpha occ. eigenvalues -- -10.28075 -10.27540 -10.27443 -10.27135 -10.26856 Alpha occ. eigenvalues -- -10.26062 -10.25786 -10.25426 -10.24778 -10.24702 Alpha occ. eigenvalues -- -10.24304 -10.23862 -10.22979 -10.22465 -10.20324 Alpha occ. eigenvalues -- -8.05118 -5.99750 -5.99381 -5.99163 -1.24818 Alpha occ. eigenvalues -- -1.24321 -1.11286 -1.09167 -1.01871 -0.93838 Alpha occ. eigenvalues -- -0.93610 -0.90636 -0.89195 -0.87170 -0.85348 Alpha occ. eigenvalues -- -0.84992 -0.82502 -0.79178 -0.79003 -0.76663 Alpha occ. eigenvalues -- -0.76019 -0.73665 -0.68733 -0.67484 -0.65123 Alpha occ. eigenvalues -- -0.64834 -0.63433 -0.62755 -0.61675 -0.60780 Alpha occ. eigenvalues -- -0.59058 -0.58029 -0.56603 -0.55750 -0.55171 Alpha occ. eigenvalues -- -0.54082 -0.53090 -0.51674 -0.51256 -0.50589 Alpha occ. eigenvalues -- -0.49053 -0.48446 -0.47932 -0.47302 -0.46995 Alpha occ. eigenvalues -- -0.46222 -0.45595 -0.45228 -0.44722 -0.44640 Alpha occ. eigenvalues -- -0.43913 -0.43719 -0.42822 -0.42521 -0.42215 Alpha occ. eigenvalues -- -0.41825 -0.39895 -0.39713 -0.38718 -0.38279 Alpha occ. eigenvalues -- -0.38011 -0.37579 -0.37208 -0.36172 -0.35177 Alpha occ. eigenvalues -- -0.34655 -0.33315 -0.32855 -0.32204 -0.31568 Alpha occ. eigenvalues -- -0.30612 -0.29710 -0.28731 -0.28043 -0.27020 Alpha occ. eigenvalues -- -0.26450 -0.24519 -0.19192 Alpha virt. eigenvalues -- -0.15514 -0.07436 -0.02630 -0.01780 -0.00247 Alpha virt. eigenvalues -- 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eigenvalues -- 0.58694 0.59139 0.59422 0.59751 0.60288 Alpha virt. eigenvalues -- 0.60891 0.61253 0.62159 0.62432 0.62778 Alpha virt. eigenvalues -- 0.63900 0.64298 0.65185 0.65440 0.66239 Alpha virt. eigenvalues -- 0.66494 0.66800 0.66959 0.67466 0.68217 Alpha virt. eigenvalues -- 0.70495 0.70573 0.71277 0.71305 0.72394 Alpha virt. eigenvalues -- 0.72702 0.72884 0.73897 0.75250 0.75930 Alpha virt. eigenvalues -- 0.76626 0.77193 0.77505 0.77886 0.78704 Alpha virt. eigenvalues -- 0.78789 0.79232 0.79991 0.80051 0.80889 Alpha virt. eigenvalues -- 0.82263 0.82543 0.82943 0.83694 0.83868 Alpha virt. eigenvalues -- 0.84085 0.84722 0.85968 0.86239 0.86622 Alpha virt. eigenvalues -- 0.86909 0.87786 0.88299 0.88581 0.89129 Alpha virt. eigenvalues -- 0.89745 0.90153 0.90875 0.91345 0.92741 Alpha virt. eigenvalues -- 0.92855 0.93787 0.94503 0.95279 0.96377 Alpha virt. eigenvalues -- 0.97475 0.98815 0.99073 1.00341 1.01518 Alpha virt. eigenvalues -- 1.01974 1.03014 1.04557 1.05274 1.06426 Alpha 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0.000151 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017595 4 O 0.000000 0.000000 0.004604 0.008792 -0.000000 0.002655 5 H 0.000000 0.000000 -0.000166 0.000123 -0.000000 -0.000026 6 N 0.000000 -0.041263 -0.029775 0.000109 0.000000 -0.000000 7 N 0.000000 -0.047864 0.003047 -0.000078 -0.000002 -0.000011 8 N 0.000000 0.005467 -0.040857 0.000038 -0.000000 0.000041 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000980 10 N 0.890862 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404238 0.005511 -0.000046 0.000001 -0.000000 12 C 0.000000 0.006001 0.391025 0.001299 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.001972 -0.000780 0.000001 -0.001305 14 C 0.000000 0.000001 -0.000385 -0.009160 0.000012 -0.023965 15 C -0.000000 -0.000000 0.000126 -0.042666 0.000476 -0.008451 16 C -0.000000 0.000006 0.000063 0.361142 0.005132 -0.000227 17 C 0.000000 0.000012 -0.000000 -0.017678 -0.043910 0.000007 18 C -0.000000 0.000011 0.000000 0.005943 0.367349 -0.000015 19 C 0.000000 0.000003 0.000000 0.000060 -0.031348 0.000187 20 C 0.000000 0.000002 -0.000008 0.003339 0.002767 0.000330 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350398 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027023 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000435 25 C 0.001078 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005087 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041089 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246292 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041115 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004683 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.658039 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508283 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.471158 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.526864 -0.000130 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000130 0.545330 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.471949 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005242 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005405 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000019 -0.000090 -0.000003 -0.000000 0.000449 43 H 0.000000 0.000005 0.000986 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.025969 -0.000003 -0.000000 -0.000000 0.000090 -0.000018 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011130 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002866 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000188 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004213 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030327 9 N 0.003731 0.000018 0.000001 -0.000004 0.015590 0.000002 10 N 0.000000 -0.000000 0.000536 0.000515 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000058 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003974 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376417 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030503 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006001 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000073 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001166 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000035 -0.000840 22 C 0.002388 -0.000002 -0.000000 0.000000 -0.000312 0.000165 23 C 0.361522 0.004375 0.000004 0.000001 0.000573 0.000000 24 C -0.007189 -0.009879 -0.000163 -0.000157 -0.011212 0.000000 25 C -0.004504 -0.035017 0.002552 0.002744 -0.039408 0.000000 26 C 0.002357 0.374087 -0.026589 0.000461 0.004313 0.000000 27 C 0.000067 -0.029201 0.380004 0.003812 0.000430 -0.000000 28 C 0.000001 0.003252 -0.038825 -0.039636 0.003369 0.000000 29 C 0.000001 0.000498 0.003726 0.380593 -0.031950 -0.000000 30 C -0.000164 0.004217 0.000529 -0.027045 0.377824 -0.000000 31 C 0.000000 -0.000192 -0.005242 -0.005405 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000449 37 H 0.435746 0.002234 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002234 0.521714 -0.004007 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004007 0.507866 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.509923 -0.003950 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003950 0.510544 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488087 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016441 43 1 S 0.000935 2 F -0.000000 3 F 0.000128 4 O -0.001445 5 H -0.000266 6 N 0.000075 7 N 0.002641 8 N -0.035184 9 N -0.000018 10 N 0.000000 11 C -0.000248 12 C -0.000707 13 C 0.386252 14 C -0.038998 15 C 0.005831 16 C 0.000036 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000017 21 C -0.002234 22 C 0.001024 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 0.000986 34 H -0.000011 35 H -0.000000 36 H 0.000060 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016441 43 H 0.496741 Mulliken charges: 1 1 S 0.416429 2 F -0.299246 3 F -0.308036 4 O -0.565109 5 H 0.358258 6 N -0.518392 7 N -0.285161 8 N -0.297132 9 N -0.501213 10 N -0.534129 11 C 0.186004 12 C 0.283884 13 C -0.075055 14 C 0.146363 15 C -0.023125 16 C -0.225429 17 C 0.342583 18 C -0.227646 19 C -0.188445 20 C 0.318311 21 C -0.076805 22 C 0.051802 23 C -0.354796 24 C 0.288865 25 C 0.054137 26 C -0.152300 27 C -0.115559 28 C 0.045748 29 C -0.110619 30 C -0.135462 31 C 0.287177 32 H 0.165363 33 H 0.192712 34 H 0.163011 35 H 0.154176 36 H 0.211713 37 H 0.229865 38 H 0.168021 39 H 0.179723 40 H 0.178260 41 H 0.174350 42 H 0.196077 43 H 0.200825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.416429 2 F -0.299246 3 F -0.308036 4 O -0.206851 6 N -0.518392 7 N -0.285161 8 N -0.297132 9 N -0.501213 10 N -0.534129 11 C 0.351367 12 C 0.476596 13 C 0.321848 14 C 0.146363 15 C -0.023125 16 C -0.062418 17 C 0.342583 18 C -0.073470 19 C -0.188445 20 C 0.318311 21 C 0.134908 22 C 0.051802 23 C -0.124932 24 C 0.288865 25 C 0.054137 26 C 0.015721 27 C 0.064164 28 C 0.045748 29 C 0.067641 30 C 0.038889 31 C 0.287177 Electronic spatial extent (au): = 101931.7979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4811 Y= -9.4807 Z= 6.0231 Tot= 11.2425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.2785 YY= -316.4368 ZZ= -187.7788 XY= -10.3975 XZ= 39.8181 YZ= -41.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.8861 YY= -88.2721 ZZ= 40.3859 XY= -10.3975 XZ= 39.8181 YZ= -41.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1133.0767 YYY= -5646.3667 ZZZ= -5242.1762 XYY= -564.7164 XXY= -1394.0285 XXZ= -1145.8510 XZZ= 84.2480 YZZ= -2382.4506 YYZ= -2088.0618 XYZ= 192.3343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.0039 YYYY= -80738.6000 ZZZZ= -111869.6512 XXXY= -8329.5580 XXXZ= -5407.1850 YYYX= -10684.1615 YYYZ= -38386.0217 ZZZX= -615.6107 ZZZY= -52796.3730 XXYY= -12403.8061 XXZZ= -12431.0769 YYZZ= -36508.1420 XXYZ= -9002.1349 YYXZ= -1100.0236 ZZXY= 6.9603 N-N= 2.817737371237D+03 E-N=-9.740581066142D+03 KE= 1.741047411598D+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 -0.001575881 0.001657256 0.005041061 2 9 -0.001843045 -0.003169079 -0.003459951 3 9 0.002973634 0.003192278 0.002851373 4 8 -0.002601152 0.002268300 -0.000036706 5 1 0.002701637 -0.001033560 -0.000236205 6 7 0.000147232 0.001583127 -0.002386993 7 7 0.000424773 -0.002012903 -0.000677760 8 7 -0.001070886 -0.001845840 -0.001913163 9 7 -0.000515027 0.000349751 0.002874472 10 7 -0.000311517 0.000466679 0.001083327 11 6 0.000437611 0.001872976 -0.003201068 12 6 -0.000508253 0.000049845 0.005992224 13 6 0.001393116 0.000560729 0.003902500 14 6 -0.002273255 -0.005144623 -0.001711230 15 6 0.002839921 0.000733448 0.003122304 16 6 0.000777211 -0.001454714 -0.001702842 17 6 0.000801697 0.003952842 0.003657713 18 6 -0.001337550 -0.006912725 0.000092368 19 6 0.003387065 0.015264186 0.002701922 20 6 -0.007153108 -0.009810360 -0.007337357 21 6 0.000188743 0.000190513 0.002072820 22 6 0.000535326 -0.003495163 -0.002048360 23 6 0.002002406 -0.003839454 -0.006673968 24 6 0.000015833 0.006257806 -0.000904150 25 6 -0.000374018 0.000338355 0.000758401 26 6 0.000615915 -0.002004599 -0.000421491 27 6 -0.000172223 -0.000770572 0.001691684 28 6 0.000384230 -0.000720537 -0.001160956 29 6 -0.000406800 0.002369273 0.000074074 30 6 0.000017699 0.000440310 -0.000235918 31 6 0.000487891 -0.000602256 -0.001791203 32 1 0.000109814 0.000084788 -0.000105940 33 1 0.000067223 0.000626368 0.000339284 34 1 -0.000468210 0.000121353 0.001117955 35 1 0.000187586 0.000036057 -0.000673233 36 1 0.000294048 0.000048089 0.000199127 37 1 0.000397123 -0.000167913 -0.000393881 38 1 -0.000421821 0.000652883 0.000475950 39 1 0.000191803 -0.000218063 -0.000795673 40 1 0.000165622 -0.000318601 -0.000579687 41 1 -0.000366783 0.000296171 0.000764464 42 1 0.000223789 -0.000700413 0.000331492 43 1 -0.000369418 0.000807994 -0.000696780 ------------------------------------------------------------------- Cartesian Forces: Max 0.015264186 RMS 0.002708037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008996267 RMS 0.001435606 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01132 0.01166 0.01215 Eigenvalues --- 0.01388 0.01486 0.01506 0.01570 0.01690 Eigenvalues --- 0.01690 0.01787 0.01789 0.01831 0.01930 Eigenvalues --- 0.02031 0.02064 0.02065 0.02125 0.02130 Eigenvalues --- 0.02133 0.02153 0.02167 0.02167 0.02180 Eigenvalues --- 0.02197 0.02197 0.02200 0.02247 0.02250 Eigenvalues --- 0.02255 0.02313 0.02321 0.02454 0.02461 Eigenvalues --- 0.02515 0.02550 0.04490 0.05531 0.05753 Eigenvalues --- 0.06913 0.07538 0.09237 0.12665 0.15933 Eigenvalues --- 0.15967 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16888 0.17742 0.22000 0.22000 0.22034 Eigenvalues --- 0.22968 0.23128 0.23305 0.23471 0.23658 Eigenvalues --- 0.23908 0.24000 0.24644 0.24808 0.24946 Eigenvalues --- 0.24962 0.24967 0.24976 0.24993 0.24997 Eigenvalues --- 0.25000 0.25000 0.26181 0.27180 0.27928 Eigenvalues --- 0.34338 0.34890 0.34903 0.34957 0.35247 Eigenvalues --- 0.35299 0.35311 0.35371 0.35452 0.35459 Eigenvalues --- 0.35530 0.35726 0.35770 0.35815 0.35949 Eigenvalues --- 0.40131 0.40967 0.41565 0.42282 0.42343 Eigenvalues --- 0.43139 0.43993 0.44583 0.45295 0.45327 Eigenvalues --- 0.45819 0.46524 0.46701 0.46726 0.47762 Eigenvalues --- 0.47947 0.49834 0.51570 0.51685 0.53139 Eigenvalues --- 0.53369 0.53890 0.54000 0.55943 0.56883 Eigenvalues --- 0.58602 0.62132 1.26176 RFO step: Lambda=-1.72847912D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03718526 RMS(Int)= 0.00037374 Iteration 2 RMS(Cart)= 0.00068333 RMS(Int)= 0.00002349 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00183 0.00000 -0.00667 -0.00667 3.36424 R2 3.21406 -0.00586 0.00000 -0.01645 -0.01646 3.19760 R3 2.53496 0.00494 0.00000 0.00866 0.00866 2.54362 R4 2.56825 0.00515 0.00000 0.00967 0.00967 2.57791 R5 1.83310 -0.00251 0.00000 -0.00468 -0.00468 1.82842 R6 2.67499 -0.00121 0.00000 -0.00280 -0.00280 2.67219 R7 2.56909 0.00019 0.00000 0.00080 0.00080 2.56989 R8 2.48738 0.00447 0.00000 0.00724 0.00724 2.49462 R9 2.55502 0.00136 0.00000 0.00208 0.00208 2.55711 R10 2.49319 0.00033 0.00000 0.00062 0.00062 2.49381 R11 2.55086 -0.00303 0.00000 -0.00579 -0.00579 2.54507 R12 2.71375 0.00175 0.00000 0.00434 0.00434 2.71809 R13 2.52650 0.00144 0.00000 0.00255 0.00256 2.52906 R14 2.54229 -0.00324 0.00000 -0.00568 -0.00568 2.53662 R15 2.19679 0.00122 0.00000 0.00096 0.00096 2.19776 R16 2.04373 0.00014 0.00000 0.00039 0.00039 2.04412 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04053 R18 2.92295 0.00061 0.00000 0.00216 0.00216 2.92511 R19 2.05745 -0.00054 0.00000 -0.00153 -0.00153 2.05592 R20 2.06763 -0.00110 0.00000 -0.00319 -0.00319 2.06444 R21 2.96296 0.00065 0.00000 0.00246 0.00246 2.96541 R22 2.78235 0.00008 0.00000 0.00023 0.00023 2.78259 R23 2.64066 -0.00074 0.00000 -0.00196 -0.00198 2.63868 R24 2.63766 0.00120 0.00000 0.00265 0.00265 2.64031 R25 2.62573 -0.00028 0.00000 -0.00100 -0.00103 2.62470 R26 2.04822 -0.00016 0.00000 -0.00044 -0.00044 2.04778 R27 2.64916 0.00059 0.00000 0.00123 0.00124 2.65039 R28 2.58935 0.00594 0.00000 0.01195 0.01198 2.60133 R29 2.05855 0.00033 0.00000 0.00095 0.00095 2.05949 R30 2.57499 0.00240 0.00000 0.00494 0.00496 2.57995 R31 2.62193 -0.00236 0.00000 -0.00491 -0.00491 2.61702 R32 2.04948 0.00007 0.00000 0.00020 0.00020 2.04968 R33 2.63392 0.00441 0.00000 0.00940 0.00939 2.64331 R34 2.04512 -0.00015 0.00000 -0.00042 -0.00042 2.04470 R35 2.77743 -0.00010 0.00000 -0.00027 -0.00027 2.77716 R36 2.64868 0.00057 0.00000 0.00124 0.00124 2.64992 R37 2.64984 0.00095 0.00000 0.00207 0.00207 2.65191 R38 2.62020 -0.00044 0.00000 -0.00089 -0.00089 2.61930 R39 2.05276 -0.00077 0.00000 -0.00219 -0.00219 2.05058 R40 2.64887 0.00071 0.00000 0.00158 0.00158 2.65045 R41 2.05172 -0.00050 0.00000 -0.00141 -0.00141 2.05031 R42 2.64928 0.00064 0.00000 0.00142 0.00142 2.65070 R43 2.70261 -0.00073 0.00000 -0.00178 -0.00178 2.70083 R44 2.61973 -0.00090 0.00000 -0.00190 -0.00190 2.61783 R45 2.05192 -0.00042 0.00000 -0.00117 -0.00117 2.05075 R46 2.05077 -0.00044 0.00000 -0.00125 -0.00125 2.04952 A1 1.54915 -0.00029 0.00000 -0.00172 -0.00176 1.54739 A2 1.88409 0.00265 0.00000 0.01641 0.01641 1.90050 A3 1.78496 0.00106 0.00000 0.00625 0.00624 1.79120 A4 1.78164 0.00221 0.00000 0.00797 0.00799 1.78962 A5 1.91481 -0.00023 0.00000 -0.00149 -0.00151 1.91330 A6 2.10043 0.00202 0.00000 0.00931 0.00929 2.10972 A7 2.25533 -0.00176 0.00000 -0.00588 -0.00591 2.24942 A8 1.95954 -0.00172 0.00000 -0.00640 -0.00640 1.95315 A9 2.01589 -0.00249 0.00000 -0.01007 -0.01007 2.00582 A10 2.14781 0.00127 0.00000 0.00517 0.00517 2.15298 A11 2.11945 0.00122 0.00000 0.00489 0.00489 2.12435 A12 1.92729 -0.00056 0.00000 -0.00262 -0.00262 1.92468 A13 2.21561 0.00089 0.00000 0.00506 0.00506 2.22067 A14 2.14028 -0.00033 0.00000 -0.00245 -0.00245 2.13783 A15 1.93647 -0.00095 0.00000 -0.00387 -0.00389 1.93258 A16 1.87769 0.00050 0.00000 0.00633 0.00633 1.88402 A17 1.91977 0.00005 0.00000 -0.00393 -0.00395 1.91581 A18 1.92486 0.00060 0.00000 0.00669 0.00669 1.93155 A19 1.88751 0.00016 0.00000 -0.00227 -0.00229 1.88522 A20 1.91780 -0.00037 0.00000 -0.00298 -0.00297 1.91482 A21 1.82760 -0.00029 0.00000 -0.00204 -0.00204 1.82556 A22 1.94367 -0.00003 0.00000 0.00548 0.00546 1.94913 A23 1.95536 0.00102 0.00000 0.00729 0.00726 1.96261 A24 1.89981 0.00102 0.00000 0.00418 0.00415 1.90397 A25 1.96952 -0.00158 0.00000 -0.01392 -0.01392 1.95560 A26 1.86863 -0.00012 0.00000 -0.00088 -0.00090 1.86773 A27 2.08438 -0.00147 0.00000 -0.00508 -0.00509 2.07929 A28 2.11116 0.00258 0.00000 0.01106 0.01105 2.12221 A29 2.08127 -0.00109 0.00000 -0.00497 -0.00499 2.07628 A30 2.08471 -0.00080 0.00000 -0.00539 -0.00547 2.07924 A31 2.12830 -0.00023 0.00000 -0.00054 -0.00059 2.12772 A32 2.06648 0.00107 0.00000 0.00759 0.00754 2.07402 A33 2.07372 -0.00151 0.00000 -0.00494 -0.00502 2.06870 A34 2.09189 0.00027 0.00000 0.00212 0.00206 2.09394 A35 2.11569 0.00127 0.00000 0.00407 0.00400 2.11969 A36 2.04076 0.00333 0.00000 0.01543 0.01542 2.05618 A37 2.08181 -0.00180 0.00000 -0.00798 -0.00808 2.07373 A38 2.15814 -0.00149 0.00000 -0.00601 -0.00611 2.15203 A39 2.15778 -0.00900 0.00000 -0.03435 -0.03423 2.12355 A40 2.07637 -0.00216 0.00000 -0.00867 -0.00871 2.06766 A41 2.12443 -0.00412 0.00000 -0.01649 -0.01653 2.10790 A42 2.08049 0.00630 0.00000 0.02562 0.02566 2.10615 A43 2.22544 0.00008 0.00000 0.00038 0.00036 2.22580 A44 2.04942 0.00007 0.00000 0.00051 0.00049 2.04991 A45 2.00827 -0.00014 0.00000 -0.00078 -0.00080 2.00747 A46 1.96521 0.00155 0.00000 0.00611 0.00609 1.97130 A47 2.19297 0.00013 0.00000 0.00038 0.00036 2.19333 A48 2.12388 -0.00170 0.00000 -0.00694 -0.00695 2.11693 A49 1.94637 0.00093 0.00000 0.00387 0.00384 1.95021 A50 2.10467 -0.00097 0.00000 -0.00508 -0.00507 2.09960 A51 2.23192 0.00004 0.00000 0.00115 0.00116 2.23308 A52 2.00440 -0.00048 0.00000 -0.00177 -0.00179 2.00260 A53 2.08899 0.00099 0.00000 0.00391 0.00391 2.09290 A54 2.18965 -0.00051 0.00000 -0.00202 -0.00203 2.18763 A55 2.12515 -0.00124 0.00000 -0.00500 -0.00499 2.12015 A56 2.08013 0.00023 0.00000 0.00085 0.00085 2.08098 A57 2.07791 0.00100 0.00000 0.00415 0.00415 2.08206 A58 2.10721 -0.00066 0.00000 -0.00270 -0.00271 2.10451 A59 2.10200 0.00079 0.00000 0.00422 0.00422 2.10621 A60 2.07387 -0.00013 0.00000 -0.00148 -0.00148 2.07239 A61 2.09062 -0.00068 0.00000 -0.00273 -0.00273 2.08789 A62 2.10444 -0.00036 0.00000 -0.00296 -0.00296 2.10148 A63 2.08811 0.00104 0.00000 0.00570 0.00570 2.09381 A64 2.09292 0.00155 0.00000 0.00644 0.00644 2.09936 A65 2.09321 -0.00055 0.00000 -0.00231 -0.00231 2.09089 A66 2.09706 -0.00100 0.00000 -0.00412 -0.00412 2.09294 A67 2.09212 -0.00109 0.00000 -0.00474 -0.00474 2.08738 A68 2.08753 0.00110 0.00000 0.00580 0.00580 2.09333 A69 2.10354 -0.00001 0.00000 -0.00106 -0.00106 2.10248 A70 2.10556 -0.00012 0.00000 -0.00039 -0.00039 2.10517 A71 2.07322 0.00085 0.00000 0.00507 0.00507 2.07828 A72 2.10441 -0.00073 0.00000 -0.00468 -0.00468 2.09973 A73 3.13997 0.00010 0.00000 0.00545 0.00545 3.14542 A74 3.14094 0.00002 0.00000 0.00098 0.00098 3.14192 D1 -0.00450 -0.00013 0.00000 -0.00950 -0.00950 -0.01400 D2 3.08642 -0.00038 0.00000 -0.01979 -0.01984 3.06658 D3 -0.00418 0.00020 0.00000 0.01234 0.01232 0.00814 D4 3.11641 0.00020 0.00000 0.00926 0.00924 3.12566 D5 -2.89686 -0.00074 0.00000 -0.00024 -0.00024 -2.89710 D6 -0.84645 0.00028 0.00000 0.00627 0.00624 -0.84021 D7 1.24592 0.00079 0.00000 0.01392 0.01395 1.25986 D8 0.00481 -0.00012 0.00000 -0.00310 -0.00308 0.00173 D9 3.13773 -0.00011 0.00000 -0.00410 -0.00410 3.13363 D10 -0.01436 0.00008 0.00000 0.00309 0.00309 -0.01127 D11 3.12724 0.00020 0.00000 0.00618 0.00618 3.13342 D12 -0.01512 -0.00005 0.00000 0.00029 0.00030 -0.01483 D13 -3.00181 -0.00004 0.00000 -0.01087 -0.01093 -3.01274 D14 0.00641 0.00008 0.00000 0.00174 0.00173 0.00813 D15 -3.12667 0.00007 0.00000 0.00272 0.00272 -3.12394 D16 0.01961 -0.00006 0.00000 -0.00239 -0.00238 0.01723 D17 -3.12199 -0.00017 0.00000 -0.00533 -0.00530 -3.12729 D18 2.98848 0.00039 0.00000 0.01186 0.01181 3.00029 D19 -0.15312 0.00028 0.00000 0.00892 0.00889 -0.14423 D20 1.70919 0.00060 0.00000 0.02673 0.02673 1.73592 D21 -0.39772 0.00011 0.00000 0.01683 0.01683 -0.38088 D22 -2.48628 0.00022 0.00000 0.01889 0.01891 -2.46737 D23 -1.24381 0.00036 0.00000 0.01228 0.01227 -1.23154 D24 2.93247 -0.00014 0.00000 0.00238 0.00237 2.93484 D25 0.84391 -0.00002 0.00000 0.00444 0.00444 0.84836 D26 0.01224 0.00004 0.00000 0.00379 0.00376 0.01600 D27 -3.08096 0.00022 0.00000 0.01340 0.01337 -3.06759 D28 -0.01589 0.00015 0.00000 0.00606 0.00603 -0.00986 D29 -3.14001 0.00004 0.00000 -0.00070 -0.00073 -3.14074 D30 1.21008 -0.00026 0.00000 -0.01046 -0.01047 1.19961 D31 -0.87011 -0.00056 0.00000 -0.01780 -0.01780 -0.88791 D32 -2.94192 -0.00010 0.00000 -0.01085 -0.01084 -2.95276 D33 -2.99434 0.00016 0.00000 -0.00073 -0.00074 -2.99508 D34 1.20866 -0.00014 0.00000 -0.00807 -0.00807 1.20060 D35 -0.86315 0.00031 0.00000 -0.00112 -0.00110 -0.86426 D36 -0.89683 0.00016 0.00000 -0.00180 -0.00182 -0.89865 D37 -2.97701 -0.00014 0.00000 -0.00914 -0.00915 -2.98616 D38 1.23436 0.00032 0.00000 -0.00220 -0.00219 1.23217 D39 -0.10604 0.00053 0.00000 0.04994 0.04994 -0.05610 D40 -3.12554 0.00043 0.00000 0.04064 0.04061 -3.08493 D41 1.90012 0.00076 0.00000 0.05299 0.05302 1.95314 D42 -1.11938 0.00066 0.00000 0.04369 0.04369 -1.07569 D43 -2.24901 -0.00063 0.00000 0.03811 0.03812 -2.21088 D44 1.01468 -0.00073 0.00000 0.02881 0.02879 1.04347 D45 0.13601 -0.00024 0.00000 0.00485 0.00484 0.14085 D46 -2.99437 -0.00049 0.00000 -0.00906 -0.00908 -3.00345 D47 -1.92161 0.00050 0.00000 0.01191 0.01194 -1.90967 D48 1.23120 0.00026 0.00000 -0.00200 -0.00197 1.22922 D49 2.27169 0.00026 0.00000 0.01560 0.01559 2.28729 D50 -0.85868 0.00002 0.00000 0.00169 0.00168 -0.85701 D51 -3.04901 -0.00033 0.00000 -0.01342 -0.01339 -3.06240 D52 -0.00113 0.00020 0.00000 0.00806 0.00807 0.00694 D53 -0.02740 0.00003 0.00000 -0.00315 -0.00317 -0.03057 D54 3.02048 0.00056 0.00000 0.01833 0.01829 3.03877 D55 0.02682 -0.00002 0.00000 0.00160 0.00159 0.02841 D56 3.10343 0.00017 0.00000 0.00866 0.00866 3.11209 D57 -2.99289 -0.00009 0.00000 -0.00768 -0.00771 -3.00061 D58 0.08372 0.00009 0.00000 -0.00062 -0.00064 0.08307 D59 -3.14112 -0.00035 0.00000 -0.01536 -0.01530 3.12677 D60 -0.06561 0.00022 0.00000 0.00653 0.00655 -0.05906 D61 0.09087 -0.00080 0.00000 -0.03568 -0.03567 0.05519 D62 -3.11681 -0.00023 0.00000 -0.01378 -0.01382 -3.13064 D63 -3.10942 0.00051 0.00000 0.01867 0.01871 -3.09071 D64 0.10506 -0.00005 0.00000 -0.00216 -0.00213 0.10293 D65 0.09894 0.00000 0.00000 -0.00319 -0.00319 0.09575 D66 -2.96977 -0.00056 0.00000 -0.02402 -0.02403 -2.99379 D67 -0.04129 -0.00005 0.00000 -0.00154 -0.00154 -0.04283 D68 3.02393 0.00054 0.00000 0.02025 0.02027 3.04420 D69 3.02533 0.00033 0.00000 0.01114 0.01110 3.03643 D70 -0.04942 0.00005 0.00000 0.00352 0.00351 -0.04590 D71 0.07487 0.00005 0.00000 0.00204 0.00203 0.07690 D72 -3.12170 -0.00012 0.00000 -0.00876 -0.00875 -3.13045 D73 -3.07771 0.00029 0.00000 0.01568 0.01566 -3.06204 D74 0.00890 0.00011 0.00000 0.00488 0.00488 0.01379 D75 0.01232 -0.00022 0.00000 -0.01334 -0.01334 -0.00103 D76 3.13528 -0.00009 0.00000 -0.00607 -0.00609 3.12919 D77 -3.10637 -0.00020 0.00000 -0.00989 -0.00989 -3.11626 D78 0.01659 -0.00007 0.00000 -0.00262 -0.00263 0.01396 D79 -2.97560 0.00005 0.00000 0.00350 0.00351 -2.97209 D80 0.16421 0.00006 0.00000 0.00385 0.00385 0.16806 D81 0.18545 -0.00006 0.00000 -0.00403 -0.00403 0.18142 D82 -2.95792 -0.00006 0.00000 -0.00369 -0.00369 -2.96161 D83 -3.13531 -0.00004 0.00000 -0.00174 -0.00174 -3.13705 D84 0.02230 -0.00009 0.00000 -0.00419 -0.00420 0.01810 D85 0.00806 -0.00005 0.00000 -0.00208 -0.00208 0.00599 D86 -3.11752 -0.00010 0.00000 -0.00453 -0.00453 -3.12205 D87 3.13561 0.00004 0.00000 0.00193 0.00193 3.13755 D88 -0.00536 0.00008 0.00000 0.00349 0.00349 -0.00187 D89 -0.00771 0.00005 0.00000 0.00226 0.00226 -0.00546 D90 3.13450 0.00009 0.00000 0.00381 0.00381 3.13832 D91 -0.00262 0.00001 0.00000 0.00044 0.00044 -0.00218 D92 -3.13872 -0.00002 0.00000 -0.00064 -0.00063 -3.13935 D93 3.12321 0.00007 0.00000 0.00291 0.00290 3.12612 D94 -0.01289 0.00004 0.00000 0.00183 0.00183 -0.01106 D95 -0.00327 0.00002 0.00000 0.00105 0.00104 -0.00223 D96 3.14127 -0.00001 0.00000 -0.00036 -0.00036 3.14091 D97 3.13288 0.00005 0.00000 0.00209 0.00209 3.13497 D98 -0.00577 0.00001 0.00000 0.00069 0.00069 -0.00508 D99 0.00361 -0.00002 0.00000 -0.00087 -0.00086 0.00275 D100 -3.13910 -0.00005 0.00000 -0.00199 -0.00199 -3.14110 D101 -3.14093 0.00001 0.00000 0.00054 0.00054 -3.14039 D102 -0.00047 -0.00001 0.00000 -0.00058 -0.00058 -0.00105 D103 0.00193 -0.00002 0.00000 -0.00081 -0.00081 0.00112 D104 -3.14029 -0.00006 0.00000 -0.00238 -0.00238 3.14051 D105 -3.13853 0.00001 0.00000 0.00033 0.00032 -3.13820 D106 0.00244 -0.00003 0.00000 -0.00125 -0.00125 0.00119 Item Value Threshold Converged? Maximum Force 0.008996 0.000002 NO RMS Force 0.001436 0.000001 NO Maximum Displacement 0.216041 0.000006 NO RMS Displacement 0.037436 0.000004 NO Predicted change in Energy=-8.866316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192628 5.323420 7.764430 2 9 0 -0.110603 7.412779 1.305041 3 9 0 3.052083 10.145949 4.805018 4 8 0 2.686866 5.907652 5.068621 5 1 0 1.734751 5.740002 5.029401 6 7 0 4.811653 6.196267 1.548502 7 7 0 4.811961 8.203877 2.584394 8 7 0 4.684203 7.203777 3.486905 9 7 0 1.866416 7.707740 8.777810 10 7 0 -0.093747 9.163546 15.972131 11 6 0 4.890488 7.549644 1.441006 12 6 0 4.673480 6.017614 2.849137 13 6 0 4.407794 7.488023 4.869533 14 6 0 2.902301 7.300999 5.176961 15 6 0 2.059864 8.101495 4.122455 16 6 0 1.287012 7.399470 3.195313 17 6 0 0.616902 8.103068 2.202826 18 6 0 0.643281 9.504514 2.154467 19 6 0 1.449780 10.163126 3.054865 20 6 0 2.166113 9.489415 4.001907 21 6 0 2.540118 7.824407 6.504767 22 6 0 2.186536 7.098603 7.629953 23 6 0 1.778457 5.485391 9.397042 24 6 0 1.644391 6.827735 9.766807 25 6 0 1.278443 7.307945 11.106670 26 6 0 1.235214 6.441580 12.208455 27 6 0 0.882374 6.913413 13.463081 28 6 0 0.568686 8.270134 13.630637 29 6 0 0.613723 9.146914 12.536668 30 6 0 0.967065 8.664338 11.287143 31 6 0 0.203570 8.760433 14.922521 32 1 0 5.017290 8.065043 0.498476 33 1 0 4.567198 5.078876 3.372055 34 1 0 1.246611 6.316623 3.186269 35 1 0 -0.006660 10.018008 1.446197 36 1 0 2.547650 8.900941 6.636959 37 1 0 1.628255 4.607731 10.011774 38 1 0 1.489220 5.392403 12.098045 39 1 0 0.851849 6.241012 14.314035 40 1 0 0.370366 10.195691 12.672770 41 1 0 1.004598 9.331891 10.433189 42 1 0 4.716241 8.512001 5.069417 43 1 0 4.970579 6.802511 5.507347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168962 0.000000 3 F 5.723074 5.451847 0.000000 4 O 2.802318 4.925015 4.262164 0.000000 5 H 2.804207 4.480443 4.604138 0.967558 0.000000 6 N 6.801391 5.076198 5.413038 4.121803 4.668208 7 N 6.480024 5.147253 3.435110 3.995005 4.638746 8 N 5.295367 5.272037 3.613532 2.858517 3.636097 9 N 2.611194 7.735495 4.809756 4.203753 4.235552 10 N 9.345610 14.771222 11.643272 11.714060 11.610659 11 C 7.226355 5.004811 4.630022 4.551008 5.109800 12 C 5.549472 5.217103 4.847427 2.980744 3.669707 13 C 4.239445 5.755621 2.984407 2.344952 3.197858 14 C 3.333085 4.907327 2.873068 1.414061 1.954907 15 C 4.582500 3.622579 2.372802 2.470083 2.550470 16 C 5.099702 2.350880 3.640023 2.773877 2.513599 17 C 6.414109 1.346024 4.107904 4.161416 3.850090 18 C 7.166150 2.380172 3.638569 5.060232 4.860874 19 C 6.793717 3.614013 2.372910 4.867716 4.852219 20 C 5.613627 4.094990 1.364173 3.773340 3.911511 21 C 2.821780 5.850890 2.922467 2.399584 2.677698 22 C 1.780280 6.736473 4.244497 2.868644 2.968633 23 C 1.692097 8.530173 6.665554 4.442830 4.375274 24 C 2.563795 8.661627 6.132822 4.899619 4.861517 25 C 3.993074 9.900120 7.135187 6.356297 6.292842 26 C 4.681483 11.029003 8.475509 7.305451 7.230530 27 C 6.059659 12.208739 9.493102 8.644924 8.557476 28 C 6.762596 12.374038 9.358286 9.131054 9.041158 29 C 6.315561 11.387771 8.168359 8.400147 8.320025 30 C 5.007319 10.117813 6.968531 7.016199 6.949850 31 C 8.185822 13.687609 10.601772 10.554831 10.456641 32 H 8.263734 5.231757 5.170929 5.565198 6.058891 33 H 4.999134 5.621519 5.479433 2.664742 3.347632 34 H 4.779222 2.565660 4.532528 2.405169 1.991960 35 H 8.172888 2.611120 4.544662 6.105085 5.845784 36 H 3.767744 6.140871 2.271675 3.382137 3.638212 37 H 2.425136 9.311237 7.733658 5.219695 5.110521 38 H 4.390872 11.096409 8.844603 7.149311 7.081444 39 H 6.748110 13.097071 10.512420 9.431654 9.339965 40 H 7.152025 11.713291 8.312377 9.031973 8.951860 41 H 4.959994 9.394134 6.044105 6.582859 6.529603 42 H 4.878398 6.219102 2.347150 3.301666 4.071223 43 H 3.872873 6.621949 3.918223 2.491706 3.439177 6 7 8 9 10 6 N 0.000000 7 N 2.259109 0.000000 8 N 2.188316 1.353162 0.000000 9 N 7.951218 6.876103 6.015611 0.000000 10 N 15.521236 14.290502 13.511120 7.597359 0.000000 11 C 1.359927 1.319667 2.085157 7.937171 15.446710 12 C 1.320098 2.206584 1.346791 6.773868 14.312104 13 C 3.586221 2.428510 1.438352 4.667066 12.097063 14 C 4.246384 3.344158 2.457827 3.768900 11.356984 15 C 4.222259 3.154386 2.845519 4.675981 12.090526 16 C 4.072196 3.666818 3.415293 5.620943 12.971720 17 C 4.654028 4.213583 4.358959 6.704326 13.828355 18 C 5.356027 4.387982 4.837130 6.970877 13.841506 19 C 5.413621 3.919727 4.405212 6.241362 13.047505 20 C 4.884968 3.265343 3.439498 5.106215 12.186034 21 C 5.689928 4.546932 3.753635 2.373649 9.917737 22 C 6.685021 5.794149 4.838827 1.338319 8.891322 23 C 8.444241 7.937536 6.806315 2.308683 7.763103 24 C 8.830110 7.969588 6.987062 1.342319 6.854428 25 C 10.250755 9.269177 8.346908 2.434982 5.385060 26 C 11.246586 10.417359 9.409671 3.710917 4.831200 27 C 12.566254 11.638419 10.679995 4.852943 3.508738 28 C 12.972343 11.833396 10.998632 5.054733 2.592218 29 C 12.127190 10.842614 10.111518 4.215386 3.507591 30 C 10.757015 9.525392 8.763222 2.832078 4.829456 31 C 14.376153 13.182428 12.380330 6.452185 1.163004 32 H 2.153408 2.100592 3.127848 8.865835 16.332893 33 H 2.152595 3.232019 2.131217 6.589941 14.041753 34 H 3.925085 4.078688 3.562928 5.795230 13.167376 35 H 6.150798 5.273108 5.838542 7.911909 14.551304 36 H 6.191395 4.694283 4.167501 2.543826 9.705224 37 H 9.180656 8.845012 7.658472 3.345063 7.697181 38 H 11.089528 10.462053 9.361663 4.065344 5.633458 39 H 13.365661 12.534744 11.525649 5.816393 3.490651 40 H 12.628134 11.201358 10.580210 4.857858 3.488052 41 H 10.161864 8.796137 8.143662 2.474041 5.649299 42 H 4.215278 2.505881 2.053489 4.745578 11.934390 43 H 4.008147 3.245403 2.079714 4.599042 11.863118 11 12 13 14 15 11 C 0.000000 12 C 2.092138 0.000000 13 C 3.462886 2.512905 0.000000 14 C 4.239348 3.194200 1.547901 0.000000 15 C 3.937910 3.576994 2.539143 1.569228 0.000000 16 C 4.010634 3.673898 3.542616 2.558473 1.396327 17 C 4.376093 4.606806 4.675518 3.835602 2.401482 18 C 4.729621 5.374341 5.060571 4.369682 2.801454 19 C 4.612299 5.255457 4.381671 3.847711 2.400474 20 C 4.212261 4.434994 3.127856 2.590732 1.397192 21 C 5.589401 4.602105 2.505067 1.472481 2.445983 22 C 6.768889 5.496329 3.564485 2.563290 3.650258 23 C 8.788878 7.179100 5.605558 4.729539 5.894442 24 C 8.965336 7.595119 5.661773 4.782573 5.801189 25 C 10.321353 9.020980 6.980483 6.148041 7.072453 26 C 11.424832 9.979893 8.063503 7.277341 8.295708 27 C 12.688579 11.306226 9.306333 8.537571 9.489221 28 C 12.953153 11.754315 9.597260 8.823243 9.625881 29 C 11.998154 10.960037 8.713889 7.925293 8.601349 30 C 10.657495 9.588671 7.376182 6.552721 7.269371 31 C 14.324261 13.163197 10.970738 10.217095 10.978226 32 H 1.081701 3.136204 4.450907 5.190873 4.677705 33 H 3.152484 1.079800 2.841097 3.311706 3.998255 34 H 4.224230 3.456369 3.768107 2.770047 2.173382 35 H 5.484059 6.314673 6.132492 5.455529 3.886631 36 H 5.857715 5.213476 2.929210 2.194809 2.683241 37 H 9.630944 7.909775 6.516484 5.679111 6.861250 38 H 11.392751 9.801668 8.072242 7.317168 8.442443 39 H 13.554998 12.087128 10.168500 9.424120 10.430196 40 H 12.392965 11.509860 9.193628 8.424790 8.963702 41 H 9.956701 9.053341 6.777601 5.945901 6.515584 42 H 3.757905 3.339676 1.087945 2.183682 2.849840 43 H 4.135184 2.787546 1.092456 2.153001 3.475276 16 17 18 19 20 16 C 0.000000 17 C 1.388931 0.000000 18 C 2.434945 1.402528 0.000000 19 C 2.772005 2.379810 1.376564 0.000000 20 C 2.406508 2.749310 2.394218 1.365250 0.000000 21 C 3.564173 4.720499 5.034467 4.308163 3.029264 22 C 4.534942 5.738154 6.176649 5.555677 4.345011 23 C 6.508967 7.743267 8.360434 7.887486 6.729782 24 C 6.605992 7.739252 8.131119 7.497525 6.371092 25 C 7.911890 8.963721 9.239604 8.544763 7.484946 26 C 9.064048 10.161470 10.526853 9.883530 8.803596 27 C 10.287227 11.326036 11.604125 10.918496 9.889266 28 C 10.496192 11.429134 11.542606 10.779922 9.836202 29 C 9.527213 10.386429 10.388399 9.572683 8.681553 30 C 8.196338 9.108373 9.176955 8.381514 7.429208 31 C 11.855525 12.743375 12.797273 12.015068 11.119478 32 H 4.650902 4.719075 4.893500 4.864586 4.736251 33 H 4.021941 5.110545 6.038701 5.972311 5.061104 34 H 1.083638 2.134263 3.404595 3.854105 3.402551 35 H 3.404370 2.151351 1.089837 2.174877 3.395881 36 H 3.960877 4.901625 4.907510 3.953458 2.726788 37 H 7.373899 8.615096 9.310528 8.904654 7.761355 38 H 9.128408 10.296796 10.793508 10.224503 9.098964 39 H 11.187375 12.255767 12.591625 11.937730 10.891253 40 H 9.923773 10.679868 10.544520 9.678341 8.882983 41 H 7.496723 8.330618 8.288401 7.438334 6.537226 42 H 4.063200 5.018879 5.105978 4.177846 2.932246 43 H 4.389820 5.618346 6.104763 5.450176 4.165433 21 22 23 24 25 21 C 0.000000 22 C 1.384867 0.000000 23 C 3.796891 2.427258 0.000000 24 C 3.526555 2.221134 1.398780 0.000000 25 C 4.799590 3.599446 2.548439 1.469609 0.000000 26 C 6.012241 4.722221 3.018850 2.505631 1.402279 27 C 7.210836 5.980009 4.401691 3.774977 2.421817 28 C 7.406973 6.324408 5.209767 4.262258 2.792844 29 C 6.468682 5.544833 4.961916 3.756727 2.422510 30 C 5.104028 4.160970 3.786363 2.478569 1.403328 31 C 8.786022 7.737918 6.613402 5.691456 4.222060 32 H 6.501524 7.733378 9.814739 9.940289 11.273240 33 H 4.632589 5.279824 6.651526 7.245285 8.695339 34 H 3.867686 4.608826 6.288680 6.612333 7.982260 35 H 6.073474 7.181356 9.324547 9.062912 10.115368 36 H 1.084646 2.089226 4.458217 3.861348 4.911908 37 H 4.845369 3.491302 1.082009 2.233537 2.934675 38 H 6.189006 4.833344 2.718037 2.742066 2.167153 39 H 8.145063 6.869774 5.060275 4.652918 3.406981 40 H 6.955219 6.190349 5.907625 4.627190 3.408277 41 H 4.479155 3.773948 4.058081 2.669120 2.150564 42 H 2.696020 3.866969 6.043118 5.859905 7.051002 43 H 2.818911 3.513406 5.201363 5.404365 6.726050 26 27 28 29 30 26 C 0.000000 27 C 1.386076 0.000000 28 C 2.410492 1.402557 0.000000 29 C 2.795140 2.432888 1.402691 0.000000 30 C 2.421027 2.794211 2.409578 1.385295 0.000000 31 C 3.715847 2.449943 1.429219 2.451507 3.715929 32 H 12.412225 13.656674 13.866715 12.863899 11.539446 33 H 9.541543 10.898268 11.463452 10.778173 9.405589 34 H 9.023059 10.300567 10.647094 9.789844 8.438843 35 H 11.408737 12.443247 12.322608 11.141913 9.981221 36 H 6.229969 7.302010 7.295598 6.213464 4.917158 37 H 2.888407 4.217111 5.256620 5.292310 4.303464 38 H 1.085118 2.131913 3.387854 3.880108 3.411124 39 H 2.149572 1.084978 2.159757 3.414675 3.879157 40 H 3.880322 3.414688 2.159771 1.085209 2.149663 41 H 3.399801 3.878688 3.397208 2.147469 1.084561 42 H 8.207927 9.365234 9.516050 8.543630 7.262207 43 H 7.680369 8.945357 9.355128 8.595916 7.273277 31 32 33 34 35 31 C 0.000000 32 H 15.221975 0.000000 33 H 12.884423 4.168600 0.000000 34 H 12.033277 4.949668 3.548638 0.000000 35 H 13.536506 5.472871 7.001723 4.277708 0.000000 36 H 8.611909 6.669244 5.417227 4.503184 5.892058 37 H 6.587116 10.674334 7.276347 7.046523 10.262220 38 H 4.579758 12.415324 9.258248 8.962856 11.708789 39 H 2.671704 14.544678 11.613841 11.135022 13.438154 40 H 2.673793 13.204052 11.414836 10.286334 11.234307 41 H 4.595901 10.789121 8.979970 7.852914 9.069698 42 H 10.840183 4.602597 3.832700 4.517107 6.140160 43 H 10.733281 5.165748 2.773645 4.414909 7.183680 36 37 38 39 40 36 H 0.000000 37 H 5.537718 0.000000 38 H 6.576745 2.233286 0.000000 39 H 8.299907 4.666890 2.457028 0.000000 40 H 6.545835 6.315733 4.965251 4.308720 0.000000 41 H 4.120448 4.783746 4.304204 4.963651 2.482765 42 H 2.703932 7.014690 8.339494 10.273942 8.918095 43 H 3.398531 6.023127 7.585879 9.738427 9.166183 41 42 43 41 H 0.000000 42 H 6.574083 0.000000 43 H 6.811071 1.782926 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387895 0.0578804 0.0550316 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4903872382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4454355874 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.039842 0.017436 -0.010035 Rot= 0.999999 -0.000254 -0.000187 0.001206 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3084 454. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1743 1214. Error on total polarization charges = 0.01009 SCF Done: E(RAPFD) = -1753.59086534 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000109592 0.001484046 0.002325029 2 9 -0.001417014 -0.001098334 -0.001284239 3 9 0.001903969 0.001334913 0.002934782 4 8 -0.000065481 0.001735201 0.000951385 5 1 0.000573261 -0.000109909 0.000183515 6 7 0.000406184 -0.000984094 -0.001213582 7 7 0.000326029 0.001445457 0.001310779 8 7 -0.000606761 0.000873839 -0.002838155 9 7 -0.000663624 -0.000970159 0.002751870 10 7 -0.000014599 -0.000131663 0.000082867 11 6 -0.000408317 -0.001673674 0.002211294 12 6 0.000122716 0.000545031 0.000204299 13 6 0.000815033 -0.000034879 0.001387372 14 6 -0.001547615 -0.002212108 -0.002855920 15 6 0.002778890 0.000407761 0.003005126 16 6 -0.000323548 -0.000145612 -0.000841212 17 6 0.001022213 0.003088070 0.000846011 18 6 -0.000621428 -0.005967084 -0.000060414 19 6 0.001538357 0.008461220 0.000845529 20 6 -0.004552988 -0.006849214 -0.003510947 21 6 0.000065546 0.000444289 0.000942779 22 6 0.000538186 -0.001277588 -0.003079719 23 6 0.000112219 -0.002491896 -0.003339737 24 6 0.000412767 0.004150680 0.000245443 25 6 -0.000196258 -0.000097976 0.000359220 26 6 0.000199206 -0.000226256 -0.000646665 27 6 -0.000215809 0.000527189 0.000612354 28 6 0.000191470 -0.000759321 -0.000373046 29 6 -0.000180889 0.000342822 0.000468127 30 6 0.000281053 -0.000631460 -0.000560996 31 6 -0.000034253 0.000422632 0.000077148 32 1 -0.000098519 -0.000057386 0.000212999 33 1 -0.000109309 0.000065386 -0.000220605 34 1 -0.000359133 0.000243005 -0.000253650 35 1 -0.000039780 -0.000035200 -0.000284500 36 1 0.000233593 0.000475548 -0.000440102 37 1 0.000020316 -0.000055289 0.000184814 38 1 -0.000076993 0.000070512 0.000060399 39 1 0.000007830 0.000041783 -0.000050141 40 1 0.000023154 -0.000102353 -0.000012632 41 1 -0.000047785 0.000070619 0.000005960 42 1 -0.000091847 -0.000298191 -0.000270036 43 1 0.000209547 -0.000020355 -0.000072801 ------------------------------------------------------------------- Cartesian Forces: Max 0.008461220 RMS 0.001655305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004958346 RMS 0.000825966 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-8.87D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8168D-01 Trust test= 1.17D+00 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00293 0.01134 0.01166 0.01202 Eigenvalues --- 0.01352 0.01487 0.01542 0.01586 0.01690 Eigenvalues --- 0.01692 0.01741 0.01791 0.01830 0.01926 Eigenvalues --- 0.02020 0.02059 0.02065 0.02094 0.02125 Eigenvalues --- 0.02132 0.02145 0.02166 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02212 0.02234 0.02251 Eigenvalues --- 0.02254 0.02308 0.02362 0.02456 0.02467 Eigenvalues --- 0.02519 0.02558 0.04517 0.05531 0.05609 Eigenvalues --- 0.06596 0.07455 0.09202 0.12644 0.13162 Eigenvalues --- 0.15973 0.15984 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16117 Eigenvalues --- 0.16465 0.17272 0.18165 0.22002 0.22010 Eigenvalues --- 0.22039 0.22973 0.23435 0.23478 0.23652 Eigenvalues --- 0.23805 0.24061 0.24286 0.24715 0.24916 Eigenvalues --- 0.24967 0.24977 0.24984 0.24998 0.24999 Eigenvalues --- 0.25000 0.26088 0.27124 0.27922 0.29967 Eigenvalues --- 0.34228 0.34402 0.34891 0.34961 0.35253 Eigenvalues --- 0.35299 0.35313 0.35378 0.35459 0.35484 Eigenvalues --- 0.35538 0.35735 0.35770 0.35836 0.35947 Eigenvalues --- 0.40110 0.41002 0.41545 0.42303 0.42318 Eigenvalues --- 0.42725 0.43567 0.44279 0.45318 0.45360 Eigenvalues --- 0.46403 0.46514 0.46658 0.47109 0.47515 Eigenvalues --- 0.48203 0.48671 0.51551 0.51921 0.52270 Eigenvalues --- 0.53468 0.53863 0.54062 0.55639 0.56703 Eigenvalues --- 0.59733 0.63308 1.26199 RFO step: Lambda=-1.92046289D-03 EMin= 2.29686570D-03 Quartic linear search produced a step of 0.25592. Iteration 1 RMS(Cart)= 0.10004653 RMS(Int)= 0.00525859 Iteration 2 RMS(Cart)= 0.00905159 RMS(Int)= 0.00009207 Iteration 3 RMS(Cart)= 0.00006982 RMS(Int)= 0.00008539 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36424 -0.00112 -0.00171 -0.01124 -0.01296 3.35128 R2 3.19760 -0.00214 -0.00421 -0.02287 -0.02709 3.17051 R3 2.54362 0.00219 0.00222 0.01286 0.01508 2.55869 R4 2.57791 0.00361 0.00247 0.01758 0.02006 2.59797 R5 1.82842 -0.00055 -0.00120 -0.00561 -0.00681 1.82161 R6 2.67219 -0.00177 -0.00072 -0.00783 -0.00855 2.66364 R7 2.56989 -0.00015 0.00020 0.00046 0.00064 2.57053 R8 2.49462 -0.00061 0.00185 0.00541 0.00726 2.50188 R9 2.55711 -0.00156 0.00053 -0.00187 -0.00132 2.55578 R10 2.49381 0.00023 0.00016 0.00104 0.00119 2.49500 R11 2.54507 0.00010 -0.00148 -0.00511 -0.00657 2.53850 R12 2.71809 0.00020 0.00111 0.00461 0.00572 2.72381 R13 2.52906 0.00204 0.00066 0.00701 0.00767 2.53672 R14 2.53662 -0.00158 -0.00145 -0.00875 -0.01019 2.52642 R15 2.19776 0.00003 0.00025 0.00092 0.00116 2.19892 R16 2.04412 -0.00023 0.00010 -0.00045 -0.00035 2.04377 R17 2.04053 -0.00015 -0.00028 -0.00154 -0.00181 2.03871 R18 2.92511 0.00040 0.00055 0.00379 0.00434 2.92945 R19 2.05592 -0.00036 -0.00039 -0.00271 -0.00310 2.05282 R20 2.06444 0.00008 -0.00082 -0.00261 -0.00342 2.06102 R21 2.96541 -0.00119 0.00063 -0.00362 -0.00299 2.96242 R22 2.78259 -0.00002 0.00006 0.00013 0.00019 2.78277 R23 2.63868 0.00067 -0.00051 -0.00018 -0.00077 2.63790 R24 2.64031 -0.00144 0.00068 -0.00158 -0.00081 2.63950 R25 2.62470 -0.00011 -0.00026 -0.00150 -0.00193 2.62277 R26 2.04778 -0.00023 -0.00011 -0.00123 -0.00134 2.04644 R27 2.65039 -0.00173 0.00032 -0.00382 -0.00358 2.64681 R28 2.60133 0.00343 0.00307 0.01986 0.02301 2.62434 R29 2.05949 0.00019 0.00024 0.00157 0.00181 2.06131 R30 2.57995 0.00202 0.00127 0.00973 0.01116 2.59111 R31 2.61702 -0.00098 -0.00126 -0.00713 -0.00839 2.60863 R32 2.04968 0.00042 0.00005 0.00171 0.00176 2.05145 R33 2.64331 0.00237 0.00240 0.01505 0.01745 2.66077 R34 2.04470 0.00015 -0.00011 0.00015 0.00004 2.04474 R35 2.77716 -0.00012 -0.00007 -0.00067 -0.00074 2.77642 R36 2.64992 -0.00010 0.00032 0.00086 0.00117 2.65110 R37 2.65191 -0.00043 0.00053 0.00066 0.00119 2.65310 R38 2.61930 0.00051 -0.00023 0.00058 0.00035 2.61966 R39 2.05058 -0.00009 -0.00056 -0.00233 -0.00289 2.04769 R40 2.65045 -0.00042 0.00041 0.00026 0.00066 2.65111 R41 2.05031 -0.00007 -0.00036 -0.00153 -0.00189 2.04842 R42 2.65070 -0.00006 0.00036 0.00112 0.00149 2.65219 R43 2.70083 0.00026 -0.00045 -0.00081 -0.00126 2.69957 R44 2.61783 0.00039 -0.00049 -0.00070 -0.00118 2.61664 R45 2.05075 -0.00011 -0.00030 -0.00145 -0.00175 2.04900 R46 2.04952 0.00004 -0.00032 -0.00100 -0.00132 2.04821 A1 1.54739 0.00062 -0.00045 0.00113 0.00065 1.54804 A2 1.90050 0.00036 0.00420 0.01769 0.02189 1.92239 A3 1.79120 -0.00159 0.00160 -0.00259 -0.00100 1.79020 A4 1.78962 -0.00174 0.00204 -0.00250 -0.00042 1.78921 A5 1.91330 0.00108 -0.00039 0.00412 0.00367 1.91697 A6 2.10972 -0.00041 0.00238 0.00710 0.00935 2.11907 A7 2.24942 -0.00064 -0.00151 -0.00787 -0.00955 2.23987 A8 1.95315 0.00018 -0.00164 -0.00422 -0.00585 1.94730 A9 2.00582 0.00193 -0.00258 0.00188 -0.00071 2.00512 A10 2.15298 -0.00091 0.00132 -0.00041 0.00091 2.15389 A11 2.12435 -0.00102 0.00125 -0.00151 -0.00025 2.12409 A12 1.92468 0.00032 -0.00067 -0.00086 -0.00150 1.92317 A13 2.22067 -0.00032 0.00130 0.00256 0.00384 2.22451 A14 2.13783 -0.00001 -0.00063 -0.00171 -0.00236 2.13547 A15 1.93258 -0.00012 -0.00100 -0.00455 -0.00556 1.92702 A16 1.88402 -0.00013 0.00162 0.00259 0.00422 1.88824 A17 1.91581 -0.00002 -0.00101 -0.00355 -0.00458 1.91123 A18 1.93155 0.00011 0.00171 0.00656 0.00827 1.93982 A19 1.88522 0.00017 -0.00059 0.00069 0.00007 1.88529 A20 1.91482 -0.00001 -0.00076 -0.00185 -0.00261 1.91222 A21 1.82556 -0.00044 -0.00052 -0.00117 -0.00180 1.82376 A22 1.94913 0.00080 0.00140 0.01855 0.01991 1.96904 A23 1.96261 0.00041 0.00186 0.00875 0.01057 1.97318 A24 1.90397 0.00081 0.00106 0.00948 0.01026 1.91423 A25 1.95560 -0.00040 -0.00356 -0.02172 -0.02527 1.93033 A26 1.86773 -0.00110 -0.00023 -0.01314 -0.01344 1.85429 A27 2.07929 0.00215 -0.00130 0.00746 0.00596 2.08525 A28 2.12221 -0.00129 0.00283 0.00428 0.00690 2.12911 A29 2.07628 -0.00082 -0.00128 -0.00863 -0.01004 2.06624 A30 2.07924 -0.00035 -0.00140 -0.00838 -0.01009 2.06915 A31 2.12772 0.00062 -0.00015 0.00463 0.00447 2.13219 A32 2.07402 -0.00027 0.00193 0.00495 0.00688 2.08091 A33 2.06870 -0.00030 -0.00128 -0.00590 -0.00713 2.06157 A34 2.09394 -0.00032 0.00053 0.00038 0.00095 2.09489 A35 2.11969 0.00062 0.00102 0.00593 0.00669 2.12638 A36 2.05618 0.00203 0.00395 0.02606 0.03000 2.08617 A37 2.07373 -0.00116 -0.00207 -0.01478 -0.01694 2.05679 A38 2.15203 -0.00088 -0.00156 -0.01073 -0.01238 2.13965 A39 2.12355 -0.00496 -0.00876 -0.05545 -0.06376 2.05979 A40 2.06766 -0.00249 -0.00223 -0.02047 -0.02309 2.04457 A41 2.10790 -0.00098 -0.00423 -0.01977 -0.02439 2.08351 A42 2.10615 0.00351 0.00657 0.04216 0.04880 2.15495 A43 2.22580 -0.00045 0.00009 -0.00232 -0.00226 2.22354 A44 2.04991 -0.00033 0.00013 -0.00269 -0.00259 2.04732 A45 2.00747 0.00078 -0.00020 0.00500 0.00477 2.01224 A46 1.97130 -0.00041 0.00156 0.00374 0.00526 1.97656 A47 2.19333 -0.00018 0.00009 -0.00083 -0.00076 2.19257 A48 2.11693 0.00059 -0.00178 -0.00343 -0.00523 2.11169 A49 1.95021 0.00020 0.00098 0.00426 0.00519 1.95540 A50 2.09960 0.00001 -0.00130 -0.00388 -0.00521 2.09439 A51 2.23308 -0.00020 0.00030 0.00001 0.00027 2.23335 A52 2.00260 -0.00059 -0.00046 -0.00472 -0.00517 1.99744 A53 2.09290 0.00072 0.00100 0.00724 0.00823 2.10113 A54 2.18763 -0.00013 -0.00052 -0.00257 -0.00309 2.18453 A55 2.12015 0.00014 -0.00128 -0.00383 -0.00511 2.11505 A56 2.08098 -0.00025 0.00022 -0.00051 -0.00029 2.08069 A57 2.08206 0.00011 0.00106 0.00434 0.00540 2.08745 A58 2.10451 -0.00008 -0.00069 -0.00286 -0.00355 2.10095 A59 2.10621 0.00010 0.00108 0.00452 0.00560 2.11181 A60 2.07239 -0.00002 -0.00038 -0.00164 -0.00202 2.07037 A61 2.08789 -0.00005 -0.00070 -0.00271 -0.00341 2.08447 A62 2.10148 0.00003 -0.00076 -0.00254 -0.00330 2.09818 A63 2.09381 0.00003 0.00146 0.00526 0.00672 2.10053 A64 2.09936 0.00010 0.00165 0.00639 0.00804 2.10740 A65 2.09089 0.00007 -0.00059 -0.00174 -0.00233 2.08856 A66 2.09294 -0.00017 -0.00105 -0.00466 -0.00571 2.08722 A67 2.08738 -0.00006 -0.00121 -0.00464 -0.00585 2.08153 A68 2.09333 0.00003 0.00148 0.00541 0.00690 2.10022 A69 2.10248 0.00003 -0.00027 -0.00078 -0.00105 2.10143 A70 2.10517 -0.00002 -0.00010 -0.00051 -0.00061 2.10456 A71 2.07828 0.00008 0.00130 0.00523 0.00653 2.08481 A72 2.09973 -0.00006 -0.00120 -0.00473 -0.00592 2.09381 A73 3.14542 -0.00033 0.00140 -0.01830 -0.01690 3.12852 A74 3.14192 -0.00005 0.00025 -0.00237 -0.00212 3.13980 D1 -0.01400 0.00027 -0.00243 0.01236 0.00996 -0.00404 D2 3.06658 0.00024 -0.00508 0.00251 -0.00259 3.06399 D3 0.00814 -0.00029 0.00315 -0.01229 -0.00915 -0.00101 D4 3.12566 -0.00003 0.00237 0.00374 0.00607 3.13173 D5 -2.89710 -0.00065 -0.00006 -0.01665 -0.01671 -2.91382 D6 -0.84021 0.00045 0.00160 0.00329 0.00477 -0.83543 D7 1.25986 -0.00011 0.00357 0.00568 0.00937 1.26923 D8 0.00173 0.00013 -0.00079 0.00387 0.00312 0.00485 D9 3.13363 0.00008 -0.00105 -0.00028 -0.00134 3.13230 D10 -0.01127 -0.00009 0.00079 -0.00110 -0.00033 -0.01160 D11 3.13342 -0.00004 0.00158 0.00373 0.00528 3.13870 D12 -0.01483 0.00004 0.00008 0.00385 0.00396 -0.01087 D13 -3.01274 -0.00007 -0.00280 -0.01759 -0.02062 -3.03336 D14 0.00813 -0.00010 0.00044 -0.00487 -0.00447 0.00366 D15 -3.12394 -0.00005 0.00070 -0.00081 -0.00011 -3.12406 D16 0.01723 0.00006 -0.00061 -0.00174 -0.00236 0.01486 D17 -3.12729 0.00001 -0.00136 -0.00630 -0.00762 -3.13491 D18 3.00029 0.00023 0.00302 0.02364 0.02653 3.02682 D19 -0.14423 0.00018 0.00228 0.01909 0.02128 -0.12295 D20 1.73592 0.00016 0.00684 0.03306 0.03990 1.77582 D21 -0.38088 0.00018 0.00431 0.02610 0.03041 -0.35047 D22 -2.46737 0.00027 0.00484 0.02883 0.03369 -2.43368 D23 -1.23154 -0.00014 0.00314 0.00561 0.00874 -1.22280 D24 2.93484 -0.00011 0.00061 -0.00135 -0.00075 2.93409 D25 0.84836 -0.00002 0.00114 0.00139 0.00253 0.85089 D26 0.01600 -0.00015 0.00096 -0.00884 -0.00787 0.00813 D27 -3.06759 -0.00010 0.00342 0.00044 0.00387 -3.06372 D28 -0.00986 -0.00009 0.00154 -0.00071 0.00084 -0.00902 D29 -3.14074 0.00005 -0.00019 0.00373 0.00354 -3.13720 D30 1.19961 0.00045 -0.00268 0.01053 0.00780 1.20741 D31 -0.88791 -0.00064 -0.00455 -0.01521 -0.01979 -0.90769 D32 -2.95276 0.00044 -0.00277 0.00823 0.00553 -2.94723 D33 -2.99508 0.00028 -0.00019 0.01509 0.01484 -2.98023 D34 1.20060 -0.00081 -0.00206 -0.01066 -0.01275 1.18785 D35 -0.86426 0.00027 -0.00028 0.01279 0.01257 -0.85168 D36 -0.89865 0.00044 -0.00047 0.01716 0.01664 -0.88201 D37 -2.98616 -0.00065 -0.00234 -0.00858 -0.01095 -2.99711 D38 1.23217 0.00043 -0.00056 0.01486 0.01437 1.24654 D39 -0.05610 -0.00052 0.01278 -0.15633 -0.14358 -0.19968 D40 -3.08493 -0.00079 0.01039 -0.18809 -0.17789 3.02036 D41 1.95314 -0.00012 0.01357 -0.14151 -0.12775 1.82539 D42 -1.07569 -0.00039 0.01118 -0.17327 -0.16206 -1.23775 D43 -2.21088 -0.00079 0.00976 -0.17000 -0.16015 -2.37103 D44 1.04347 -0.00106 0.00737 -0.20175 -0.19446 0.84901 D45 0.14085 -0.00045 0.00124 -0.01071 -0.00951 0.13134 D46 -3.00345 -0.00041 -0.00232 -0.01885 -0.02120 -3.02465 D47 -1.90967 0.00011 0.00306 -0.00040 0.00282 -1.90684 D48 1.22922 0.00015 -0.00050 -0.00854 -0.00886 1.22036 D49 2.28729 0.00005 0.00399 0.00900 0.01283 2.30012 D50 -0.85701 0.00009 0.00043 0.00085 0.00114 -0.85586 D51 -3.06240 0.00002 -0.00343 -0.01906 -0.02252 -3.08491 D52 0.00694 0.00004 0.00206 0.00061 0.00264 0.00958 D53 -0.03057 0.00025 -0.00081 0.01266 0.01162 -0.01895 D54 3.03877 0.00027 0.00468 0.03233 0.03678 3.07555 D55 0.02841 -0.00040 0.00041 -0.01932 -0.01905 0.00936 D56 3.11209 0.00027 0.00222 0.01757 0.01962 3.13171 D57 -3.00061 -0.00086 -0.00197 -0.05203 -0.05400 -3.05460 D58 0.08307 -0.00019 -0.00016 -0.01514 -0.01533 0.06774 D59 3.12677 0.00013 -0.00391 -0.00753 -0.01148 3.11529 D60 -0.05906 0.00004 0.00168 0.00318 0.00471 -0.05434 D61 0.05519 0.00008 -0.00913 -0.02659 -0.03580 0.01939 D62 -3.13064 -0.00001 -0.00354 -0.01588 -0.01961 3.13294 D63 -3.09071 -0.00023 0.00479 -0.00161 0.00308 -3.08762 D64 0.10293 -0.00019 -0.00054 -0.01282 -0.01340 0.08954 D65 0.09575 -0.00014 -0.00082 -0.01232 -0.01322 0.08254 D66 -2.99379 -0.00010 -0.00615 -0.02353 -0.02970 -3.02349 D67 -0.04283 0.00012 -0.00039 0.00878 0.00838 -0.03445 D68 3.04420 0.00006 0.00519 0.02047 0.02561 3.06981 D69 3.03643 0.00065 0.00284 0.04253 0.04526 3.08169 D70 -0.04590 0.00001 0.00090 0.00475 0.00566 -0.04025 D71 0.07690 0.00006 0.00052 0.00441 0.00490 0.08181 D72 -3.13045 -0.00000 -0.00224 -0.00597 -0.00820 -3.13865 D73 -3.06204 0.00002 0.00401 0.01240 0.01640 -3.04564 D74 0.01379 -0.00004 0.00125 0.00202 0.00330 0.01709 D75 -0.00103 0.00029 -0.00342 0.01043 0.00700 0.00598 D76 3.12919 0.00016 -0.00156 0.00578 0.00423 3.13342 D77 -3.11626 -0.00000 -0.00253 -0.00708 -0.00963 -3.12589 D78 0.01396 -0.00014 -0.00067 -0.01172 -0.01240 0.00155 D79 -2.97209 -0.00008 0.00090 -0.00295 -0.00206 -2.97415 D80 0.16806 -0.00008 0.00099 -0.00287 -0.00188 0.16618 D81 0.18142 0.00007 -0.00103 0.00199 0.00096 0.18238 D82 -2.96161 0.00007 -0.00094 0.00207 0.00113 -2.96048 D83 -3.13705 -0.00002 -0.00045 -0.00263 -0.00307 -3.14011 D84 0.01810 -0.00003 -0.00107 -0.00499 -0.00607 0.01203 D85 0.00599 -0.00002 -0.00053 -0.00271 -0.00323 0.00275 D86 -3.12205 -0.00002 -0.00116 -0.00507 -0.00624 -3.12829 D87 3.13755 0.00001 0.00049 0.00228 0.00277 3.14031 D88 -0.00187 0.00002 0.00089 0.00413 0.00503 0.00316 D89 -0.00546 0.00001 0.00058 0.00235 0.00293 -0.00253 D90 3.13832 0.00002 0.00098 0.00421 0.00519 -3.13968 D91 -0.00218 0.00001 0.00011 0.00102 0.00113 -0.00105 D92 -3.13935 0.00001 -0.00016 -0.00004 -0.00019 -3.13955 D93 3.12612 0.00002 0.00074 0.00339 0.00413 3.13024 D94 -0.01106 0.00002 0.00047 0.00233 0.00280 -0.00826 D95 -0.00223 0.00000 0.00027 0.00105 0.00131 -0.00091 D96 3.14091 0.00001 -0.00009 0.00010 0.00001 3.14092 D97 3.13497 0.00001 0.00053 0.00208 0.00262 3.13758 D98 -0.00508 0.00001 0.00018 0.00114 0.00131 -0.00377 D99 0.00275 -0.00001 -0.00022 -0.00139 -0.00161 0.00114 D100 -3.14110 -0.00001 -0.00051 -0.00196 -0.00247 3.13962 D101 -3.14039 -0.00002 0.00014 -0.00044 -0.00031 -3.14069 D102 -0.00105 -0.00001 -0.00015 -0.00101 -0.00116 -0.00221 D103 0.00112 0.00001 -0.00021 -0.00033 -0.00053 0.00059 D104 3.14051 -0.00000 -0.00061 -0.00219 -0.00279 3.13772 D105 -3.13820 -0.00000 0.00008 0.00023 0.00031 -3.13789 D106 0.00119 -0.00001 -0.00032 -0.00163 -0.00195 -0.00076 Item Value Threshold Converged? Maximum Force 0.004958 0.000002 NO RMS Force 0.000826 0.000001 NO Maximum Displacement 0.677014 0.000006 NO RMS Displacement 0.103868 0.000004 NO Predicted change in Energy=-1.207381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172417 5.325964 7.763863 2 9 0 0.114120 7.491338 1.096450 3 9 0 2.693823 10.117172 5.113098 4 8 0 2.662630 5.874878 5.058025 5 1 0 1.719839 5.678473 5.015875 6 7 0 4.851450 6.151949 1.571915 7 7 0 4.855818 8.165926 2.596033 8 7 0 4.672459 7.174413 3.497385 9 7 0 1.856790 7.720875 8.759417 10 7 0 -0.023180 9.164911 15.978331 11 6 0 4.960309 7.503136 1.458945 12 6 0 4.661492 5.985825 2.871581 13 6 0 4.376793 7.460185 4.878866 14 6 0 2.864583 7.266183 5.159406 15 6 0 2.025305 8.080005 4.114982 16 6 0 1.385884 7.406346 3.072911 17 6 0 0.704872 8.151511 2.120416 18 6 0 0.590906 9.544286 2.215052 19 6 0 1.254151 10.217744 3.232478 20 6 0 1.968814 9.475449 4.137089 21 6 0 2.509817 7.805478 6.482960 22 6 0 2.161421 7.092904 7.612758 23 6 0 1.768941 5.500242 9.383034 24 6 0 1.642224 6.852787 9.753273 25 6 0 1.288695 7.332964 11.096050 26 6 0 1.254652 6.460274 12.193950 27 6 0 0.917122 6.931017 13.453394 28 6 0 0.610502 8.289559 13.622218 29 6 0 0.643222 9.173289 12.532400 30 6 0 0.981613 8.690590 11.279484 31 6 0 0.261212 8.779873 14.917728 32 1 0 5.132858 8.010170 0.519360 33 1 0 4.522085 5.056042 3.400697 34 1 0 1.441049 6.330498 2.962279 35 1 0 -0.051461 10.053014 1.495053 36 1 0 2.531968 8.884128 6.603407 37 1 0 1.630548 4.624571 10.003386 38 1 0 1.499462 5.410821 12.080448 39 1 0 0.893468 6.254810 14.300268 40 1 0 0.403249 10.221677 12.670121 41 1 0 1.006933 9.362295 10.429229 42 1 0 4.686388 8.480242 5.087899 43 1 0 4.929756 6.772187 5.519485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.306150 0.000000 3 F 5.500371 5.448241 0.000000 4 O 2.804135 4.980152 4.242766 0.000000 5 H 2.807228 4.607245 4.545343 0.963953 0.000000 6 N 6.797035 4.945940 5.737449 4.125610 4.678891 7 N 6.478618 5.018717 3.849312 4.015019 4.677331 8 N 5.279186 5.161723 3.896839 2.857237 3.641650 9 N 2.612728 7.861975 4.442803 4.213952 4.266646 10 N 9.329290 14.976317 11.240204 11.717123 11.634810 11 C 7.229412 4.859742 5.032194 4.569893 5.146046 12 C 5.528592 5.108449 5.095503 2.964506 3.653188 13 C 4.211577 5.698949 3.153859 2.341720 3.201980 14 C 3.320653 4.911553 2.856473 1.409536 1.962617 15 C 4.573916 3.620869 2.364995 2.481551 2.583074 16 C 5.191498 2.351809 3.636158 2.813565 2.621484 17 C 6.479652 1.354003 4.095838 4.200644 3.940781 18 C 7.147358 2.386041 3.626173 5.083216 4.905468 19 C 6.730986 3.646310 2.370549 4.917003 4.899220 20 C 5.514813 4.077017 1.374787 3.780690 3.905289 21 C 2.811145 5.903604 2.693382 2.404373 2.701954 22 C 1.773423 6.841963 3.959539 2.874276 2.989885 23 C 1.677760 8.681611 6.356397 4.432238 4.371070 24 C 2.563210 8.813821 5.770034 4.903356 4.881392 25 C 3.989046 10.069593 6.746992 6.361718 6.315992 26 C 4.664185 11.203500 8.098307 7.297021 7.235494 27 C 6.043404 12.395678 9.103229 8.639702 8.567669 28 C 6.748541 12.560988 8.949051 9.131666 9.061873 29 C 6.315006 11.571079 7.755122 8.415689 8.358887 30 C 5.009822 10.290040 6.556760 7.032824 6.989322 31 C 8.170678 13.881992 10.190031 10.555546 10.478214 32 H 8.273572 5.078381 5.611664 5.591151 6.107713 33 H 4.962964 5.538084 5.647114 2.621985 3.293753 34 H 4.959757 2.567024 4.531486 2.468197 2.172583 35 H 8.160185 2.597785 4.542131 6.125184 5.888149 36 H 3.759849 6.173527 1.941034 3.385390 3.668247 37 H 2.408535 9.478998 7.430621 5.204331 5.098426 38 H 4.369551 11.264810 8.492361 7.133214 7.073075 39 H 6.724809 13.284472 10.127349 9.417714 9.338898 40 H 7.153275 11.894882 7.897230 9.052264 8.997867 41 H 4.975389 9.560249 5.628204 6.614624 6.586591 42 H 4.840485 6.149409 2.578854 3.299153 4.081116 43 H 3.838191 6.578052 4.043943 2.481526 3.428323 6 7 8 9 10 6 N 0.000000 7 N 2.259412 0.000000 8 N 2.187443 1.352462 0.000000 9 N 7.942902 6.868736 5.992961 0.000000 10 N 15.504347 14.278952 13.482771 7.598174 0.000000 11 C 1.360264 1.320295 2.084743 7.935750 15.440506 12 C 1.323938 2.206022 1.343314 6.748582 14.277242 13 C 3.587855 2.436978 1.441379 4.634333 12.060844 14 C 4.249617 3.368299 2.457468 3.765962 11.357530 15 C 4.262826 3.213471 2.865126 4.661345 12.087694 16 C 3.979529 3.583967 3.321980 5.714633 13.100682 17 C 4.636076 4.178130 4.311903 6.751940 13.913980 18 C 5.483959 4.498277 4.890782 6.910572 13.782195 19 C 5.677034 4.193688 4.584416 6.094636 12.852891 20 C 5.092677 3.524840 3.607448 4.945401 12.011640 21 C 5.686455 4.554322 3.740177 2.369780 9.920997 22 C 6.679329 5.794712 4.821644 1.342376 8.890922 23 C 8.422598 7.918210 6.773044 2.308208 7.754962 24 C 8.816174 7.954723 6.958585 1.336925 6.846227 25 C 10.237048 9.255727 8.319537 2.435788 5.377147 26 C 11.218718 10.392192 9.371320 3.707789 4.823843 27 C 12.540153 11.615533 10.643491 4.851832 3.499965 28 C 12.952406 11.815869 10.966097 5.052076 2.592115 29 C 12.123115 10.839379 10.092658 4.221097 3.509786 30 C 10.754405 9.522975 8.745410 2.838489 4.828432 31 C 14.355730 13.164783 12.347503 6.449197 1.163620 32 H 2.154077 2.100853 3.127154 8.872139 16.337011 33 H 2.157299 3.229589 2.125902 6.551413 13.990680 34 H 3.687252 3.894045 3.382387 5.976018 13.401323 35 H 6.265999 5.371652 5.883120 7.864558 14.510509 36 H 6.177435 4.687765 4.141521 2.541141 9.720947 37 H 9.154059 8.821136 7.621218 3.344510 7.684365 38 H 11.055060 10.431196 9.319181 4.061192 5.621843 39 H 13.329935 12.503667 11.481669 5.811916 3.482072 40 H 12.630097 11.204407 10.566507 4.864196 3.498978 41 H 10.175394 8.809323 8.140846 2.490942 5.647355 42 H 4.220229 2.517319 2.057939 4.697159 11.884877 43 H 3.996766 3.239529 2.077709 4.565116 11.817113 11 12 13 14 15 11 C 0.000000 12 C 2.094532 0.000000 13 C 3.469610 2.506788 0.000000 14 C 4.259299 3.178418 1.550200 0.000000 15 C 4.000195 3.589027 2.548958 1.567645 0.000000 16 C 3.923107 3.576034 3.494268 2.561182 1.395918 17 C 4.355074 4.572666 4.644348 3.831920 2.393105 18 C 4.881564 5.446406 5.076644 4.362176 2.794881 19 C 4.924441 5.445122 4.479466 3.875339 2.437914 20 C 4.473423 4.585793 3.226435 2.593914 1.396762 21 C 5.597951 4.580710 2.485547 1.472581 2.432578 22 C 6.772849 5.473092 3.537928 2.558007 3.636940 23 C 8.774257 7.141544 5.561456 4.707229 5.871393 24 C 8.957038 7.564740 5.621979 4.771654 5.783004 25 C 10.314238 8.990686 6.943047 6.142607 7.059459 26 C 11.404375 9.936711 8.016111 7.261279 8.275696 27 C 12.670497 11.264478 9.261310 8.526147 9.473868 28 C 12.941580 11.717248 9.556098 8.817447 9.614214 29 C 12.002002 10.937909 8.686246 7.933004 8.599904 30 C 10.662225 9.568181 7.349085 6.559715 7.265823 31 C 14.312596 13.125503 10.929699 10.212426 10.968188 32 H 1.081516 3.138965 4.458633 5.218104 4.752921 33 H 3.154474 1.078840 2.825951 3.274920 3.986034 34 H 4.002535 3.240104 3.683489 2.780165 2.175052 35 H 5.623257 6.375640 6.146738 5.449515 3.881978 36 H 5.854013 5.182814 2.899144 2.193973 2.663753 37 H 9.611499 7.867800 6.468638 5.653769 6.838797 38 H 11.365367 9.753579 8.021328 7.294296 8.417226 39 H 13.527642 12.036829 10.116783 9.405505 10.409247 40 H 12.403537 11.492888 9.171616 8.438244 8.967064 41 H 9.977558 9.048447 6.766130 5.967880 6.523118 42 H 3.768166 3.336885 1.086305 2.190440 2.861489 43 H 4.125919 2.775199 1.090644 2.153748 3.481214 16 17 18 19 20 16 C 0.000000 17 C 1.387910 0.000000 18 C 2.436945 1.400631 0.000000 19 C 2.819002 2.409919 1.388739 0.000000 20 C 2.398639 2.723477 2.365924 1.371155 0.000000 21 C 3.612612 4.733852 4.992065 4.238085 2.929949 22 C 4.616266 5.779965 6.132783 5.456613 4.218281 23 C 6.602849 7.804299 8.313966 7.768473 6.584995 24 C 6.708158 7.799091 8.073056 7.348083 6.206976 25 C 8.024063 9.031770 9.178725 8.376092 7.312998 26 C 9.170911 10.229302 10.465663 9.717333 8.632167 27 C 10.401928 11.400484 11.542787 10.741662 9.714614 28 C 10.614573 11.503017 11.475982 10.586732 9.655000 29 C 9.651713 10.462181 10.324149 9.378309 8.504690 30 C 8.316282 9.179091 9.112924 8.195168 7.252887 31 C 11.977109 12.820408 12.729926 11.815180 10.937180 32 H 4.574390 4.710670 5.085096 5.222907 5.024557 33 H 3.932828 5.078598 6.083113 6.111535 5.156804 34 H 1.082928 2.137002 3.407276 3.901105 3.398445 35 H 3.400066 2.139821 1.090797 2.179542 3.375714 36 H 3.995216 4.896143 4.843676 3.843763 2.597986 37 H 7.471922 8.685470 9.270523 8.790362 7.619638 38 H 9.226632 10.360742 10.734852 10.072401 8.935236 39 H 11.296993 12.328091 12.528554 11.761417 10.715367 40 H 10.049781 10.755131 10.478672 9.475926 8.707496 41 H 7.621335 8.402000 8.226719 7.251630 6.366243 42 H 4.013322 4.976593 5.114529 4.271036 3.046257 43 H 4.352805 5.595163 6.117960 5.532842 4.240970 21 22 23 24 25 21 C 0.000000 22 C 1.380429 0.000000 23 C 3.778020 2.413397 0.000000 24 C 3.515009 2.215633 1.408017 0.000000 25 C 4.795311 3.598972 2.554199 1.469218 0.000000 26 C 6.000034 4.712724 3.014532 2.502235 1.402901 27 C 7.203354 5.973903 4.397789 3.771311 2.420062 28 C 7.403427 6.320676 5.205089 4.254115 2.785057 29 C 6.476944 5.553000 4.967598 3.755833 2.422093 30 C 5.111308 4.170063 3.794039 2.478557 1.403958 31 C 8.783563 7.734290 6.607728 5.682644 4.213608 32 H 6.518188 7.745135 9.807160 9.939277 11.273977 33 H 4.594450 5.240516 6.600414 7.202578 8.652031 34 H 3.963966 4.767300 6.482509 6.814019 8.196730 35 H 6.040760 7.147406 9.287725 9.017108 10.068458 36 H 1.085580 2.089157 4.445134 3.852227 4.912807 37 H 4.825420 3.477009 1.082030 2.242239 2.940437 38 H 6.171472 4.819527 2.712316 2.741421 2.169815 39 H 8.131879 6.858053 5.051239 4.646867 3.403768 40 H 6.968257 6.201396 5.912868 4.625201 3.406814 41 H 4.500597 3.796773 4.073160 2.675470 2.154582 42 H 2.671884 3.830806 5.986658 5.803556 6.997031 43 H 2.802157 3.485446 5.151272 5.360908 6.683552 26 27 28 29 30 26 C 0.000000 27 C 1.386263 0.000000 28 C 2.408561 1.402909 0.000000 29 C 2.801580 2.439475 1.403479 0.000000 30 C 2.425925 2.797525 2.405609 1.384668 0.000000 31 C 3.713008 2.448011 1.428551 2.447549 3.709956 32 H 12.399141 13.646473 13.864150 12.877221 11.553184 33 H 9.485214 10.842879 11.412082 10.741756 9.371242 34 H 9.234464 10.521341 10.870236 10.015249 8.657772 35 H 11.361343 12.397054 12.272575 11.094122 9.932700 36 H 6.225815 7.303745 7.301318 6.229280 4.930187 37 H 2.882650 4.210846 5.250579 5.297316 4.310691 38 H 1.083589 2.129577 3.384440 3.885045 3.415640 39 H 2.146915 1.083979 2.163337 3.421330 3.881486 40 H 3.885844 3.421407 2.163914 1.084284 2.147698 41 H 3.405485 3.881334 3.391622 2.142741 1.083864 42 H 8.145738 9.305320 9.459588 8.499889 7.218402 43 H 7.625756 8.892321 9.306592 8.562748 7.241940 31 32 33 34 35 31 C 0.000000 32 H 15.219671 0.000000 33 H 12.832146 4.171573 0.000000 34 H 12.260677 4.734829 3.362920 0.000000 35 H 13.486544 5.657062 7.036941 4.270535 0.000000 36 H 8.619462 6.674134 5.373283 4.579186 5.842575 37 H 6.579694 10.661857 7.220987 7.247294 10.231758 38 H 4.575361 12.394230 9.197837 9.164618 11.662157 39 H 2.675247 14.524708 11.550089 11.351456 13.390025 40 H 2.674081 13.225013 11.382919 10.510019 11.185587 41 H 4.587149 10.819288 8.961048 8.070662 9.023126 42 H 10.784132 4.614309 3.820837 4.435299 6.150558 43 H 10.684244 5.155105 2.756921 4.348042 7.195305 36 37 38 39 40 36 H 0.000000 37 H 5.524150 0.000000 38 H 6.567184 2.224760 0.000000 39 H 8.296967 4.654478 2.450948 0.000000 40 H 6.567001 6.320233 4.969279 4.316681 0.000000 41 H 4.146238 4.797527 4.310830 4.965308 2.474787 42 H 2.664848 6.954593 8.274876 10.208160 8.880764 43 H 3.374103 5.966774 7.527713 9.677884 9.138920 41 42 43 41 H 0.000000 42 H 6.545702 0.000000 43 H 6.797263 1.778468 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3418974 0.0582892 0.0549731 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7756868121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.7310925361 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.026738 0.001246 0.000188 Rot= 0.999999 -0.000364 0.000034 -0.001378 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2874 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 963 314. Error on total polarization charges = 0.01008 SCF Done: E(RAPFD) = -1753.58901555 A.U. after 15 cycles NFock= 15 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 -0.000039376 -0.000321321 -0.001836542 2 9 -0.000220931 0.001564462 0.001987758 3 9 0.004864629 0.005568603 -0.002628655 4 8 0.002967641 0.000425752 -0.000441600 5 1 -0.003704668 0.001082862 -0.001108353 6 7 -0.000473095 -0.001023552 0.001364504 7 7 -0.000893485 0.002314160 0.001944984 8 7 0.000297343 0.002650687 0.000177240 9 7 -0.000633609 -0.002167346 0.001746681 10 7 0.000359442 0.000026893 -0.001564194 11 6 -0.000271206 -0.002922554 0.003271077 12 6 0.001553623 -0.000041088 -0.004790485 13 6 -0.001073133 -0.000501929 -0.003365937 14 6 -0.002242957 0.003839285 -0.001123903 15 6 0.001405179 0.000225463 0.001761060 16 6 -0.000013876 -0.000843086 0.000332628 17 6 0.000507877 0.001618597 -0.001633557 18 6 0.000941127 -0.002088602 -0.000887828 19 6 -0.001394721 -0.001430215 -0.000959755 20 6 -0.001885830 -0.003052448 -0.001659695 21 6 -0.000280827 -0.003462913 0.006761187 22 6 0.002201495 0.001726757 -0.003520377 23 6 -0.000383094 -0.000317439 0.002777419 24 6 -0.000376712 0.000471691 0.000459974 25 6 0.000090747 -0.000699417 -0.000327183 26 6 -0.000447211 0.002059833 -0.000353026 27 6 -0.000119498 0.001483892 -0.001082574 28 6 -0.000189523 0.000738419 0.000418671 29 6 0.000391007 -0.002408270 0.000297425 30 6 0.000300463 -0.001048510 -0.000422123 31 6 -0.000594635 -0.000346896 0.002964282 32 1 -0.000178514 -0.000040152 0.000085853 33 1 -0.000290760 -0.000711989 -0.000424300 34 1 0.000657759 -0.000728922 0.000307116 35 1 -0.000049336 0.000090226 -0.000079488 36 1 -0.000968998 -0.002876426 0.000237064 37 1 -0.000327055 0.000235071 0.000706715 38 1 0.000378073 -0.000707709 -0.000438988 39 1 -0.000191374 0.000251708 0.000855724 40 1 -0.000156928 0.000266313 0.000627518 41 1 0.000323551 -0.000230348 -0.000880341 42 1 -0.000582551 0.001926085 -0.000474373 43 1 0.000743951 -0.000595627 0.000918397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006761187 RMS 0.001711208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013267295 RMS 0.002241232 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.85D-03 DEPred=-1.21D-03 R=-1.53D+00 Trust test=-1.53D+00 RLast= 4.42D-01 DXMaxT set to 2.41D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00773 0.01139 0.01166 0.01214 Eigenvalues --- 0.01420 0.01487 0.01541 0.01585 0.01690 Eigenvalues --- 0.01705 0.01715 0.01792 0.01829 0.01931 Eigenvalues --- 0.02020 0.02060 0.02065 0.02086 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02206 0.02243 0.02254 Eigenvalues --- 0.02271 0.02317 0.02439 0.02457 0.02518 Eigenvalues --- 0.02552 0.03001 0.04577 0.05515 0.06407 Eigenvalues --- 0.06760 0.07294 0.09155 0.11014 0.12624 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16126 Eigenvalues --- 0.16304 0.17046 0.19373 0.22001 0.22020 Eigenvalues --- 0.22075 0.22977 0.23452 0.23519 0.23660 Eigenvalues --- 0.23795 0.24062 0.24517 0.24849 0.24957 Eigenvalues --- 0.24981 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26037 0.27087 0.27690 0.27933 0.33619 Eigenvalues --- 0.34220 0.34400 0.34892 0.34993 0.35254 Eigenvalues --- 0.35299 0.35314 0.35379 0.35467 0.35530 Eigenvalues --- 0.35733 0.35770 0.35827 0.35946 0.37539 Eigenvalues --- 0.40119 0.41005 0.41521 0.42187 0.42348 Eigenvalues --- 0.43075 0.43613 0.44356 0.45318 0.45459 Eigenvalues --- 0.46374 0.46510 0.46665 0.47042 0.47531 Eigenvalues --- 0.48169 0.48367 0.51499 0.51827 0.52257 Eigenvalues --- 0.53663 0.53876 0.54094 0.55540 0.56793 Eigenvalues --- 0.59626 0.63142 1.26226 RFO step: Lambda=-8.46398211D-04 EMin= 2.30168955D-03 Quartic linear search produced a step of -0.71831. Iteration 1 RMS(Cart)= 0.09522917 RMS(Int)= 0.00456330 Iteration 2 RMS(Cart)= 0.00765845 RMS(Int)= 0.00005368 Iteration 3 RMS(Cart)= 0.00004524 RMS(Int)= 0.00004905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35128 0.00117 0.00931 -0.00813 0.00119 3.35247 R2 3.17051 0.00317 0.01946 -0.01448 0.00498 3.17548 R3 2.55869 -0.00217 -0.01083 0.00885 -0.00198 2.55671 R4 2.59797 0.00330 -0.01441 0.01682 0.00241 2.60038 R5 1.82161 0.00345 0.00489 -0.00189 0.00301 1.82461 R6 2.66364 -0.00127 0.00614 -0.00858 -0.00244 2.66120 R7 2.57053 -0.00074 -0.00046 -0.00048 -0.00092 2.56961 R8 2.50188 -0.00382 -0.00521 -0.00004 -0.00525 2.49663 R9 2.55578 -0.00229 0.00095 -0.00484 -0.00390 2.55188 R10 2.49500 0.00022 -0.00085 0.00093 0.00009 2.49508 R11 2.53850 0.00280 0.00472 -0.00081 0.00389 2.54239 R12 2.72381 -0.00166 -0.00411 0.00155 -0.00256 2.72126 R13 2.53672 0.00165 -0.00551 0.00769 0.00219 2.53891 R14 2.52642 0.00033 0.00732 -0.00674 0.00058 2.52700 R15 2.19892 -0.00150 -0.00084 0.00013 -0.00071 2.19822 R16 2.04377 -0.00012 0.00025 -0.00092 -0.00067 2.04310 R17 2.03871 0.00044 0.00130 -0.00080 0.00050 2.03921 R18 2.92945 -0.00077 -0.00312 0.00244 -0.00068 2.92877 R19 2.05282 0.00155 0.00223 -0.00104 0.00118 2.05400 R20 2.06102 0.00129 0.00246 0.00002 0.00248 2.06350 R21 2.96242 0.00021 0.00215 -0.00594 -0.00379 2.95863 R22 2.78277 0.00416 -0.00014 0.00331 0.00317 2.78594 R23 2.63790 0.00081 0.00055 0.00167 0.00228 2.64018 R24 2.63950 0.00290 0.00058 -0.00168 -0.00114 2.63836 R25 2.62277 -0.00005 0.00139 -0.00146 0.00003 2.62280 R26 2.04644 0.00073 0.00096 -0.00064 0.00033 2.04676 R27 2.64681 -0.00400 0.00258 -0.00838 -0.00577 2.64104 R28 2.62434 -0.00152 -0.01653 0.01542 -0.00116 2.62317 R29 2.06131 0.00012 -0.00130 0.00139 0.00009 2.06140 R30 2.59111 0.00107 -0.00802 0.00943 0.00132 2.59243 R31 2.60863 0.00071 0.00602 -0.00501 0.00102 2.60965 R32 2.05145 -0.00285 -0.00127 -0.00029 -0.00156 2.04989 R33 2.66077 -0.00072 -0.01254 0.01170 -0.00085 2.65991 R34 2.04474 0.00026 -0.00003 0.00067 0.00064 2.04539 R35 2.77642 -0.00015 0.00053 -0.00075 -0.00022 2.77620 R36 2.65110 -0.00084 -0.00084 -0.00031 -0.00116 2.64994 R37 2.65310 -0.00148 -0.00085 -0.00152 -0.00237 2.65072 R38 2.61966 0.00102 -0.00025 0.00192 0.00167 2.62133 R39 2.04769 0.00082 0.00208 -0.00073 0.00135 2.04903 R40 2.65111 -0.00133 -0.00048 -0.00160 -0.00208 2.64903 R41 2.04842 0.00052 0.00136 -0.00051 0.00085 2.04927 R42 2.65219 -0.00072 -0.00107 -0.00003 -0.00110 2.65109 R43 2.69957 0.00122 0.00091 0.00106 0.00196 2.70153 R44 2.61664 0.00139 0.00085 0.00126 0.00212 2.61876 R45 2.04900 0.00037 0.00126 -0.00069 0.00057 2.04957 R46 2.04821 0.00056 0.00095 0.00006 0.00101 2.04922 A1 1.54804 0.00129 -0.00047 0.00407 0.00358 1.55161 A2 1.92239 -0.00320 -0.01572 0.00517 -0.01056 1.91183 A3 1.79020 -0.00140 0.00072 -0.00951 -0.00879 1.78141 A4 1.78921 -0.00250 0.00030 -0.01129 -0.01101 1.77819 A5 1.91697 0.00068 -0.00264 0.00704 0.00444 1.92142 A6 2.11907 -0.00268 -0.00672 -0.00081 -0.00745 2.11163 A7 2.23987 0.00199 0.00686 -0.00367 0.00330 2.24317 A8 1.94730 0.00241 0.00420 0.00181 0.00598 1.95328 A9 2.00512 0.00279 0.00051 0.01247 0.01299 2.01811 A10 2.15389 -0.00139 -0.00066 -0.00565 -0.00631 2.14758 A11 2.12409 -0.00140 0.00018 -0.00684 -0.00666 2.11743 A12 1.92317 0.00043 0.00108 0.00130 0.00235 1.92552 A13 2.22451 -0.00093 -0.00276 -0.00182 -0.00455 2.21996 A14 2.13547 0.00050 0.00170 0.00051 0.00222 2.13769 A15 1.92702 0.00105 0.00399 -0.00187 0.00210 1.92912 A16 1.88824 -0.00068 -0.00303 -0.00477 -0.00783 1.88041 A17 1.91123 0.00013 0.00329 0.00131 0.00459 1.91582 A18 1.93982 -0.00136 -0.00594 -0.00115 -0.00711 1.93271 A19 1.88529 0.00041 -0.00005 0.00553 0.00548 1.89078 A20 1.91222 0.00047 0.00187 0.00102 0.00292 1.91513 A21 1.82376 0.00499 0.00129 0.00164 0.00300 1.82676 A22 1.96904 -0.00408 -0.01430 0.00684 -0.00740 1.96163 A23 1.97318 -0.00518 -0.00759 -0.00475 -0.01230 1.96089 A24 1.91423 -0.00559 -0.00737 0.00213 -0.00511 1.90911 A25 1.93033 -0.00042 0.01815 -0.01299 0.00515 1.93547 A26 1.85429 0.00973 0.00965 0.00652 0.01621 1.87050 A27 2.08525 -0.01114 -0.00428 -0.00103 -0.00524 2.08001 A28 2.12911 0.01327 -0.00496 0.01160 0.00672 2.13583 A29 2.06624 -0.00222 0.00721 -0.00999 -0.00266 2.06359 A30 2.06915 0.00191 0.00725 -0.00448 0.00300 2.07214 A31 2.13219 -0.00162 -0.00321 0.00403 0.00080 2.13299 A32 2.08091 -0.00027 -0.00494 0.00120 -0.00377 2.07714 A33 2.06157 0.00073 0.00512 -0.00257 0.00246 2.06402 A34 2.09489 -0.00106 -0.00068 -0.00163 -0.00241 2.09248 A35 2.12638 0.00032 -0.00480 0.00403 -0.00065 2.12573 A36 2.08617 -0.00066 -0.02155 0.02025 -0.00129 2.08488 A37 2.05679 0.00038 0.01217 -0.01178 0.00043 2.05722 A38 2.13965 0.00029 0.00889 -0.00825 0.00068 2.14033 A39 2.05979 0.00260 0.04580 -0.04168 0.00389 2.06368 A40 2.04457 0.00658 0.01659 -0.01317 0.00347 2.04804 A41 2.08351 -0.00466 0.01752 -0.01963 -0.00206 2.08145 A42 2.15495 -0.00199 -0.03505 0.03267 -0.00253 2.15241 A43 2.22354 -0.00246 0.00162 -0.00626 -0.00463 2.21891 A44 2.04732 0.00204 0.00186 -0.00067 0.00119 2.04852 A45 2.01224 0.00042 -0.00343 0.00693 0.00351 2.01575 A46 1.97656 -0.00266 -0.00378 -0.00247 -0.00626 1.97030 A47 2.19257 0.00084 0.00054 -0.00025 0.00030 2.19288 A48 2.11169 0.00185 0.00376 0.00269 0.00646 2.11816 A49 1.95540 -0.00091 -0.00373 0.00139 -0.00237 1.95303 A50 2.09439 0.00123 0.00374 0.00048 0.00425 2.09864 A51 2.23335 -0.00032 -0.00020 -0.00168 -0.00184 2.23151 A52 1.99744 -0.00013 0.00371 -0.00479 -0.00113 1.99631 A53 2.10113 -0.00007 -0.00591 0.00621 0.00030 2.10143 A54 2.18453 0.00021 0.00222 -0.00155 0.00068 2.18521 A55 2.11505 0.00143 0.00367 0.00031 0.00397 2.11902 A56 2.08069 -0.00054 0.00021 -0.00179 -0.00159 2.07910 A57 2.08745 -0.00089 -0.00388 0.00149 -0.00239 2.08506 A58 2.10095 0.00064 0.00255 -0.00094 0.00161 2.10256 A59 2.11181 -0.00072 -0.00402 0.00166 -0.00236 2.10945 A60 2.07037 0.00008 0.00145 -0.00071 0.00074 2.07111 A61 2.08447 0.00067 0.00245 -0.00073 0.00172 2.08619 A62 2.09818 0.00044 0.00237 -0.00017 0.00220 2.10037 A63 2.10053 -0.00111 -0.00483 0.00091 -0.00392 2.09661 A64 2.10740 -0.00158 -0.00578 0.00166 -0.00412 2.10328 A65 2.08856 0.00033 0.00167 -0.00016 0.00152 2.09008 A66 2.08722 0.00125 0.00410 -0.00150 0.00260 2.08983 A67 2.08153 0.00117 0.00420 -0.00105 0.00315 2.08468 A68 2.10022 -0.00119 -0.00495 0.00096 -0.00399 2.09623 A69 2.10143 0.00002 0.00075 0.00009 0.00084 2.10227 A70 2.10456 -0.00001 0.00044 -0.00041 0.00003 2.10459 A71 2.08481 -0.00079 -0.00469 0.00166 -0.00303 2.08178 A72 2.09381 0.00081 0.00425 -0.00125 0.00301 2.09682 A73 3.12852 0.00123 0.01214 -0.00831 0.00384 3.13235 A74 3.13980 0.00010 0.00152 -0.00215 -0.00062 3.13917 D1 -0.00404 -0.00017 -0.00715 0.02053 0.01336 0.00932 D2 3.06399 0.00033 0.00186 0.02017 0.02201 3.08600 D3 -0.00101 0.00014 0.00657 -0.02264 -0.01611 -0.01711 D4 3.13173 -0.00004 -0.00436 -0.00161 -0.00596 3.12577 D5 -2.91382 0.00249 0.01201 -0.00486 0.00716 -2.90666 D6 -0.83543 -0.00330 -0.00343 0.00236 -0.00104 -0.83647 D7 1.26923 0.00263 -0.00673 0.01250 0.00572 1.27495 D8 0.00485 -0.00010 -0.00224 0.00559 0.00333 0.00818 D9 3.13230 0.00015 0.00096 0.00376 0.00472 3.13702 D10 -0.01160 0.00008 0.00024 -0.00242 -0.00216 -0.01376 D11 3.13870 -0.00022 -0.00379 -0.00099 -0.00473 3.13397 D12 -0.01087 -0.00004 -0.00284 0.00430 0.00142 -0.00944 D13 -3.03336 -0.00015 0.01481 -0.01632 -0.00135 -3.03471 D14 0.00366 0.00010 0.00321 -0.00622 -0.00299 0.00067 D15 -3.12406 -0.00014 0.00008 -0.00443 -0.00435 -3.12841 D16 0.01486 0.00001 0.00170 -0.00106 0.00064 0.01550 D17 -3.13491 0.00028 0.00547 -0.00243 0.00303 -3.13188 D18 3.02682 -0.00029 -0.01906 0.02171 0.00275 3.02957 D19 -0.12295 -0.00002 -0.01529 0.02035 0.00513 -0.11782 D20 1.77582 -0.00120 -0.02866 0.01576 -0.01290 1.76292 D21 -0.35047 0.00026 -0.02184 0.02140 -0.00046 -0.35094 D22 -2.43368 0.00002 -0.02420 0.02223 -0.00197 -2.43565 D23 -1.22280 -0.00114 -0.00628 -0.00983 -0.01609 -1.23889 D24 2.93409 0.00032 0.00054 -0.00419 -0.00365 2.93044 D25 0.85089 0.00008 -0.00182 -0.00336 -0.00516 0.84572 D26 0.00813 0.00016 0.00565 -0.01213 -0.00650 0.00163 D27 -3.06372 -0.00028 -0.00278 -0.01166 -0.01447 -3.07818 D28 -0.00902 -0.00007 -0.00060 -0.00546 -0.00607 -0.01509 D29 -3.13720 -0.00005 -0.00254 0.00508 0.00252 -3.13469 D30 1.20741 0.00029 -0.00560 0.03018 0.02460 1.23201 D31 -0.90769 0.00514 0.01421 0.02004 0.03426 -0.87343 D32 -2.94723 -0.00312 -0.00397 0.01848 0.01447 -2.93276 D33 -2.98023 -0.00075 -0.01066 0.02219 0.01157 -2.96866 D34 1.18785 0.00410 0.00916 0.01206 0.02123 1.20908 D35 -0.85168 -0.00416 -0.00903 0.01049 0.00144 -0.85025 D36 -0.88201 -0.00073 -0.01195 0.02628 0.01435 -0.86766 D37 -2.99711 0.00412 0.00786 0.01615 0.02401 -2.97310 D38 1.24654 -0.00414 -0.01032 0.01458 0.00421 1.25075 D39 -0.19968 0.00233 0.10314 0.03020 0.13332 -0.06635 D40 3.02036 0.00395 0.12778 0.02178 0.14969 -3.11313 D41 1.82539 0.00247 0.09176 0.03773 0.12937 1.95476 D42 -1.23775 0.00409 0.11641 0.02932 0.14573 -1.09202 D43 -2.37103 0.00457 0.11504 0.02717 0.14215 -2.22889 D44 0.84901 0.00620 0.13969 0.01875 0.15851 1.00752 D45 0.13134 0.00157 0.00683 -0.01047 -0.00360 0.12774 D46 -3.02465 0.00170 0.01523 -0.01041 0.00484 -3.01980 D47 -1.90684 -0.00113 -0.00203 -0.00085 -0.00295 -1.90980 D48 1.22036 -0.00101 0.00637 -0.00080 0.00549 1.22585 D49 2.30012 0.00004 -0.00922 -0.00023 -0.00939 2.29073 D50 -0.85586 0.00016 -0.00082 -0.00017 -0.00095 -0.85682 D51 -3.08491 -0.00016 0.01617 -0.00841 0.00774 -3.07717 D52 0.00958 0.00040 -0.00189 0.01024 0.00833 0.01791 D53 -0.01895 -0.00101 -0.00835 0.00066 -0.00752 -0.02646 D54 3.07555 -0.00044 -0.02642 0.01931 -0.00692 3.06862 D55 0.00936 0.00323 0.01368 0.01076 0.02453 0.03389 D56 3.13171 -0.00134 -0.01409 0.00277 -0.01125 3.12046 D57 -3.05460 0.00524 0.03879 0.00205 0.04086 -3.01374 D58 0.06774 0.00067 0.01101 -0.00593 0.00508 0.07283 D59 3.11529 0.00109 0.00825 0.01483 0.02314 3.13843 D60 -0.05434 0.00039 -0.00339 0.00763 0.00434 -0.05001 D61 0.01939 0.00058 0.02572 -0.00335 0.02244 0.04183 D62 3.13294 -0.00012 0.01409 -0.01055 0.00364 3.13658 D63 -3.08762 -0.00028 -0.00221 -0.01555 -0.01768 -3.10530 D64 0.08954 -0.00055 0.00962 -0.02213 -0.01246 0.07707 D65 0.08254 0.00041 0.00949 -0.00820 0.00135 0.08388 D66 -3.02349 0.00014 0.02133 -0.01478 0.00656 -3.01693 D67 -0.03445 -0.00065 -0.00602 0.00212 -0.00387 -0.03833 D68 3.06981 -0.00036 -0.01840 0.00899 -0.00936 3.06046 D69 3.08169 -0.00449 -0.03251 -0.00346 -0.03586 3.04583 D70 -0.04025 0.00005 -0.00406 0.00461 0.00051 -0.03974 D71 0.08181 -0.00028 -0.00352 0.00021 -0.00330 0.07851 D72 -3.13865 0.00007 0.00589 -0.00039 0.00551 -3.13313 D73 -3.04564 -0.00041 -0.01178 0.00021 -0.01159 -3.05723 D74 0.01709 -0.00006 -0.00237 -0.00039 -0.00278 0.01431 D75 0.00598 -0.00008 -0.00503 0.02152 0.01648 0.02246 D76 3.13342 -0.00010 -0.00304 0.01047 0.00741 3.14083 D77 -3.12589 0.00011 0.00692 -0.00159 0.00534 -3.12055 D78 0.00155 0.00009 0.00891 -0.01264 -0.00373 -0.00218 D79 -2.97415 0.00000 0.00148 -0.00628 -0.00481 -2.97895 D80 0.16618 -0.00005 0.00135 -0.00708 -0.00573 0.16045 D81 0.18238 0.00002 -0.00069 0.00547 0.00478 0.18716 D82 -2.96048 -0.00002 -0.00081 0.00467 0.00386 -2.95662 D83 -3.14011 -0.00001 0.00220 -0.00251 -0.00031 -3.14042 D84 0.01203 0.00004 0.00436 -0.00332 0.00104 0.01307 D85 0.00275 0.00004 0.00232 -0.00171 0.00061 0.00336 D86 -3.12829 0.00009 0.00448 -0.00252 0.00197 -3.12632 D87 3.14031 0.00000 -0.00199 0.00185 -0.00014 3.14018 D88 0.00316 -0.00003 -0.00361 0.00283 -0.00079 0.00237 D89 -0.00253 -0.00004 -0.00210 0.00107 -0.00103 -0.00356 D90 -3.13968 -0.00008 -0.00373 0.00205 -0.00169 -3.14137 D91 -0.00105 -0.00001 -0.00081 0.00094 0.00013 -0.00092 D92 -3.13955 0.00002 0.00014 0.00062 0.00076 -3.13879 D93 3.13024 -0.00007 -0.00296 0.00174 -0.00122 3.12902 D94 -0.00826 -0.00004 -0.00201 0.00142 -0.00058 -0.00884 D95 -0.00091 -0.00002 -0.00094 0.00048 -0.00046 -0.00137 D96 3.14092 0.00002 -0.00001 0.00065 0.00064 3.14156 D97 3.13758 -0.00004 -0.00188 0.00080 -0.00108 3.13651 D98 -0.00377 -0.00001 -0.00094 0.00097 0.00002 -0.00374 D99 0.00114 0.00001 0.00116 -0.00112 0.00004 0.00118 D100 3.13962 0.00004 0.00177 -0.00074 0.00103 3.14065 D101 -3.14069 -0.00003 0.00022 -0.00128 -0.00106 3.14143 D102 -0.00221 0.00000 0.00083 -0.00091 -0.00007 -0.00229 D103 0.00059 0.00002 0.00038 0.00033 0.00071 0.00130 D104 3.13772 0.00005 0.00201 -0.00064 0.00136 3.13908 D105 -3.13789 -0.00001 -0.00023 -0.00004 -0.00027 -3.13816 D106 -0.00076 0.00002 0.00140 -0.00102 0.00037 -0.00039 Item Value Threshold Converged? Maximum Force 0.013267 0.000002 NO RMS Force 0.002241 0.000001 NO Maximum Displacement 0.581828 0.000006 NO RMS Displacement 0.097665 0.000004 NO Predicted change in Energy=-9.389756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188072 5.340307 7.761404 2 9 0 -0.128582 7.397248 1.297989 3 9 0 3.001713 10.133770 4.818100 4 8 0 2.677610 5.899035 5.083896 5 1 0 1.730355 5.716387 5.043603 6 7 0 4.854656 6.213289 1.551888 7 7 0 4.846876 8.219913 2.609648 8 7 0 4.680680 7.211246 3.491999 9 7 0 1.876917 7.723481 8.776386 10 7 0 -0.065540 9.139025 15.987074 11 6 0 4.946082 7.567281 1.466175 12 6 0 4.676272 6.030000 2.848054 13 6 0 4.396455 7.478142 4.878239 14 6 0 2.886023 7.289136 5.169561 15 6 0 2.049309 8.084016 4.111589 16 6 0 1.283521 7.379028 3.179644 17 6 0 0.607163 8.089639 2.197857 18 6 0 0.625702 9.486442 2.155102 19 6 0 1.417610 10.186448 3.054967 20 6 0 2.123334 9.472923 3.990286 21 6 0 2.534956 7.827957 6.496159 22 6 0 2.186108 7.108899 7.622360 23 6 0 1.753979 5.499168 9.376968 24 6 0 1.644968 6.848926 9.761040 25 6 0 1.281647 7.320597 11.104089 26 6 0 1.222226 6.442520 12.195813 27 6 0 0.875560 6.908788 13.455414 28 6 0 0.584613 8.268537 13.632885 29 6 0 0.643442 9.156872 12.548674 30 6 0 0.991180 8.679547 11.295020 31 6 0 0.226771 8.754198 14.928960 32 1 0 5.101927 8.089764 0.532563 33 1 0 4.547415 5.090117 3.362329 34 1 0 1.234716 6.297049 3.172715 35 1 0 -0.021540 9.983080 1.430969 36 1 0 2.553237 8.905753 6.617464 37 1 0 1.595261 4.619853 9.987822 38 1 0 1.455987 5.390426 12.076794 39 1 0 0.832764 6.228428 14.298778 40 1 0 0.416181 10.207480 12.693225 41 1 0 1.037856 9.355822 10.448619 42 1 0 4.704197 8.499111 5.088795 43 1 0 4.957324 6.786350 5.510079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167540 0.000000 3 F 5.683514 5.447796 0.000000 4 O 2.778646 4.944942 4.255428 0.000000 5 H 2.781615 4.506725 4.602225 0.965545 0.000000 6 N 6.814019 5.128244 5.428785 4.160933 4.711714 7 N 6.473172 5.210797 3.456116 4.026673 4.680223 8 N 5.285956 5.289356 3.621963 2.875470 3.653286 9 N 2.608931 7.749508 4.768929 4.195735 4.240704 10 N 9.336523 14.792125 11.625125 11.700499 11.606000 11 C 7.224675 5.080296 4.647885 4.584420 5.154095 12 C 5.550480 5.230554 4.850377 3.001798 3.687440 13 C 4.214254 5.770676 3.000213 2.343140 3.199878 14 C 3.317035 4.908015 2.868597 1.408245 1.955754 15 C 4.568188 3.623700 2.368063 2.472708 2.564380 16 C 5.095794 2.352657 3.636664 2.785684 2.537396 17 C 6.403995 1.352955 4.096097 4.173095 3.871971 18 C 7.145772 2.380823 3.627123 5.065338 4.876168 19 C 6.799209 3.641060 2.370821 4.907755 4.902441 20 C 5.595001 4.077747 1.376061 3.778344 3.921157 21 C 2.812397 5.856699 2.889726 2.394906 2.686267 22 C 1.774050 6.740817 4.204632 2.854671 2.965938 23 C 1.680393 8.509797 6.619642 4.409473 4.338870 24 C 2.563091 8.664258 6.087989 4.883064 4.852231 25 C 3.989573 9.907281 7.098326 6.341315 6.285246 26 C 4.670302 11.022648 8.439346 7.279621 7.206911 27 C 6.050171 12.208598 9.461724 8.622603 8.538797 28 C 6.754250 12.386180 9.328553 9.114844 9.033380 29 C 6.314269 11.413597 8.141102 8.394894 8.327328 30 C 5.006947 10.140946 6.935957 7.010945 6.957507 31 C 8.177727 13.702954 10.575113 10.539632 10.450327 32 H 8.264757 5.331386 5.191790 5.602788 6.111456 33 H 4.998095 5.607968 5.472376 2.667267 3.339869 34 H 4.783336 2.565856 4.533210 2.427544 2.020656 35 H 8.155497 2.591461 4.542622 6.108086 5.858748 36 H 3.762226 6.145287 2.224155 3.377521 3.650510 37 H 2.414004 9.284328 7.688134 5.182304 5.066155 38 H 4.377334 11.077943 8.807793 7.116998 7.046084 39 H 6.735197 13.088577 10.480424 9.403510 9.312685 40 H 7.152051 11.749280 8.289029 9.032090 8.967368 41 H 4.966738 9.430304 6.013708 6.589266 6.552804 42 H 4.842702 6.240198 2.375676 3.296585 4.073000 43 H 3.850748 6.631843 3.938079 2.483154 3.431581 6 7 8 9 10 6 N 0.000000 7 N 2.268360 0.000000 8 N 2.188657 1.350398 0.000000 9 N 7.958704 6.862635 6.004016 0.000000 10 N 15.528775 14.280480 13.504437 7.600719 0.000000 11 C 1.359779 1.320341 2.073924 7.929902 15.441607 12 C 1.321160 2.209448 1.345373 6.771217 14.310299 13 C 3.588093 2.428911 1.440027 4.647990 12.086114 14 C 4.256821 3.356255 2.457860 3.770429 11.364523 15 C 4.233398 3.178157 2.840728 4.681883 12.108376 16 C 4.094086 3.705332 3.415612 5.638642 12.997992 17 C 4.688194 4.261656 4.363476 6.709947 13.845441 18 C 5.381584 4.430465 4.838043 6.965268 13.853589 19 C 5.464295 3.978119 4.437392 6.245943 13.058951 20 C 4.902154 3.300587 3.450144 5.101766 12.199408 21 C 5.695084 4.539116 3.742919 2.375576 9.927685 22 C 6.691330 5.782848 4.826308 1.343534 8.897177 23 C 8.447251 7.922442 6.791882 2.307246 7.762261 24 C 8.837211 7.954510 6.974790 1.337232 6.850831 25 C 10.258512 9.256088 8.337224 2.436158 5.381926 26 C 11.249011 10.401528 9.397246 3.709713 4.827332 27 C 12.570237 11.624157 10.669585 4.853838 3.502703 28 C 12.977203 11.818672 10.987866 5.054970 2.592808 29 C 12.137887 10.831943 10.104855 4.219742 3.510779 30 C 10.767428 9.513850 8.755310 2.835862 4.831474 31 C 14.381224 13.168002 12.370210 6.452870 1.163246 32 H 2.149726 2.096728 3.115686 8.859766 16.329285 33 H 2.152583 3.232929 2.129264 6.586211 14.037706 34 H 3.967123 4.130636 3.579437 5.817925 13.189969 35 H 6.164676 5.310321 5.834533 7.916127 14.580622 36 H 6.181096 4.668377 4.143175 2.552669 9.731495 37 H 9.183010 8.830112 7.644007 3.343563 7.692347 38 H 11.090613 10.446577 9.349478 4.063621 5.626484 39 H 13.366340 12.518581 11.513421 5.815690 3.482653 40 H 12.640531 11.191962 10.574778 4.862678 3.496153 41 H 10.178178 8.789107 8.140266 2.482927 5.651456 42 H 4.213945 2.498896 2.051562 4.710991 11.913536 43 H 4.000777 3.237253 2.080797 4.586488 11.854605 11 12 13 14 15 11 C 0.000000 12 C 2.084614 0.000000 13 C 3.457197 2.509395 0.000000 14 C 4.246913 3.190581 1.549838 0.000000 15 C 3.956833 3.566011 2.542426 1.565641 0.000000 16 C 4.047933 3.666140 3.547592 2.556534 1.397126 17 C 4.431076 4.606790 4.681572 3.829496 2.396286 18 C 4.777393 5.369757 5.066293 4.361671 2.796658 19 C 4.672730 5.285617 4.419588 3.875844 2.436332 20 C 4.239164 4.435753 3.151934 2.596404 1.396159 21 C 5.584104 4.596363 2.491027 1.474259 2.446956 22 C 6.762114 5.491716 3.542906 2.557067 3.646242 23 C 8.777657 7.172747 5.580107 4.710391 5.873063 24 C 8.956459 7.592682 5.639889 4.776576 5.797002 25 C 10.313986 9.019492 6.963337 6.147652 7.075815 26 C 11.413033 9.974027 8.043329 7.270020 8.290552 27 C 12.678509 11.301936 9.289176 8.534751 9.490306 28 C 12.943840 11.750119 9.581164 8.825166 9.635064 29 C 11.994218 10.960979 8.702805 7.935295 8.620433 30 C 10.652914 9.589121 7.363040 6.560863 7.285326 31 C 14.315280 13.159316 10.955893 10.220758 10.990282 32 H 1.081160 3.128147 4.444847 5.201248 4.704034 33 H 3.144945 1.079103 2.832567 3.295754 3.970561 34 H 4.277850 3.467136 3.781586 2.774608 2.176763 35 H 5.524001 6.301143 6.138164 5.448700 3.883373 36 H 5.835494 5.194774 2.908682 2.195591 2.684884 37 H 9.619448 7.903001 6.490327 5.657453 6.836424 38 H 11.380012 9.795352 8.051342 7.304790 8.429231 39 H 13.542068 12.080190 10.149298 9.417195 10.426025 40 H 12.391017 11.512042 9.185091 8.439335 8.990033 41 H 9.957781 9.059125 6.770156 5.962832 6.542055 42 H 3.748359 3.334398 1.086930 2.185479 2.859312 43 H 4.118633 2.781624 1.091958 2.158479 3.477968 16 17 18 19 20 16 C 0.000000 17 C 1.387925 0.000000 18 C 2.433846 1.397580 0.000000 19 C 2.813385 2.405841 1.388123 0.000000 20 C 2.397254 2.724895 2.368752 1.371855 0.000000 21 C 3.573080 4.718078 5.024002 4.318882 3.025681 22 C 4.541515 5.734122 6.162669 5.560843 4.334110 23 C 6.493229 7.717860 8.326266 7.877274 6.703991 24 C 6.612596 7.734219 8.114535 7.494141 6.357342 25 C 7.924660 8.964782 9.230683 8.545171 7.479782 26 C 9.064883 10.151376 10.508909 9.879790 8.793521 27 C 10.294610 11.322501 11.593264 10.918158 9.885361 28 C 10.514273 11.436449 11.542290 10.782607 9.838593 29 C 9.557675 10.405753 10.398810 9.580701 8.691143 30 C 8.224119 9.124354 9.182742 8.387554 7.434404 31 C 11.876626 12.754110 12.801045 12.019199 11.125111 32 H 4.700256 4.793340 4.961848 4.932828 4.768752 33 H 3.990676 5.087113 6.013727 5.988551 5.047722 34 H 1.083101 2.134842 3.402743 3.895477 3.397682 35 H 3.397372 2.137406 1.090844 2.179422 3.377994 36 H 3.970097 4.897568 4.895433 3.952368 2.721867 37 H 7.352653 8.584829 9.272282 8.892863 7.733148 38 H 9.118309 10.276169 10.765996 10.217468 9.083157 39 H 11.187591 12.245296 12.574831 11.934457 10.883810 40 H 9.962964 10.708617 10.564839 9.690167 8.899163 41 H 7.536980 8.358456 8.304779 7.449849 6.549965 42 H 4.074367 5.030992 5.120107 4.217252 2.969155 43 H 4.390788 5.620790 6.108135 5.487970 4.190339 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.785795 2.420045 0.000000 24 C 3.522787 2.221344 1.407566 0.000000 25 C 4.802209 3.603512 2.554143 1.469100 0.000000 26 C 6.010720 4.721186 3.019696 2.504396 1.402288 27 C 7.213161 5.981813 4.403677 3.774118 2.421409 28 C 7.411532 6.327397 5.210533 4.258031 2.789132 29 C 6.478948 5.553609 4.967072 3.755073 2.421990 30 C 5.112486 4.169319 3.791517 2.476229 1.402702 31 C 8.791915 7.741602 6.614545 5.687596 4.218722 32 H 6.497873 7.728474 9.805276 9.932523 11.266912 33 H 4.622408 5.272487 6.644282 7.243004 8.693395 34 H 3.883244 4.622076 6.276862 6.624115 7.997283 35 H 6.069298 7.174117 9.294990 9.054846 10.117132 36 H 1.084755 2.091240 4.456287 3.864914 4.925390 37 H 4.833908 3.484230 1.082371 2.241131 2.939119 38 H 6.184595 4.829928 2.718397 2.743292 2.168434 39 H 8.144741 6.868866 5.060105 4.651426 3.405931 40 H 6.968139 6.200606 5.912315 4.624664 3.407122 41 H 4.494176 3.788784 4.066331 2.669434 2.152026 42 H 2.671465 3.833068 6.007651 5.823389 7.020434 43 H 2.815167 3.499344 5.183733 5.389460 6.714832 26 27 28 29 30 26 C 0.000000 27 C 1.387147 0.000000 28 C 2.409577 1.401807 0.000000 29 C 2.797715 2.435146 1.402895 0.000000 30 C 2.422623 2.795757 2.408285 1.385788 0.000000 31 C 3.715491 2.449041 1.429590 2.449801 3.714218 32 H 12.401487 13.647598 13.858445 12.860937 11.535881 33 H 9.535005 10.893137 11.458205 10.778146 9.405233 34 H 9.024279 10.307139 10.664171 9.820223 8.468025 35 H 11.400193 12.443606 12.336686 11.168177 10.001215 36 H 6.241561 7.318471 7.314209 6.236155 4.936671 37 H 2.887299 4.216798 5.255548 5.296080 4.307528 38 H 1.084302 2.131411 3.385888 3.881883 3.412555 39 H 2.149413 1.084429 2.160333 3.416796 3.880160 40 H 3.882274 3.416625 2.161210 1.084583 2.149461 41 H 3.402059 3.880093 3.395168 2.146013 1.084399 42 H 8.177004 9.337445 9.488182 8.518930 7.234382 43 H 7.666043 8.933315 9.343310 8.588991 7.264987 31 32 33 34 35 31 C 0.000000 32 H 15.213969 0.000000 33 H 12.879457 4.160882 0.000000 34 H 12.052503 5.013936 3.530810 0.000000 35 H 13.556089 5.535494 6.967539 4.265992 0.000000 36 H 8.632287 6.647381 5.397381 4.517757 5.889808 37 H 6.586381 10.664844 7.268666 7.027706 10.227315 38 H 4.578295 12.403570 9.251432 8.952851 11.687991 39 H 2.672803 14.532687 11.606045 11.133532 13.431595 40 H 2.673278 13.203130 11.415784 10.324804 11.272993 41 H 4.592740 10.791095 8.984918 7.895165 9.101307 42 H 10.813938 4.591841 3.824462 4.534064 6.157470 43 H 10.722214 5.147374 2.767320 4.422725 7.186606 36 37 38 39 40 36 H 0.000000 37 H 5.535880 0.000000 38 H 6.585268 2.230916 0.000000 39 H 8.314486 4.664039 2.455171 0.000000 40 H 6.570874 6.319099 4.966406 4.310940 0.000000 41 H 4.144478 4.790870 4.306988 4.964512 2.479931 42 H 2.669984 6.979583 8.309447 10.245378 8.895671 43 H 3.390841 6.003945 7.571638 9.724427 9.160988 41 42 43 41 H 0.000000 42 H 6.550093 0.000000 43 H 6.808347 1.781883 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3379171 0.0578793 0.0550832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1507365248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1059966605 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.029580 -0.014377 0.009990 Rot= 0.999999 0.000218 -0.000329 -0.001386 Ang= 0.17 deg. B after Tr= 0.004079 -0.016175 0.010052 Rot= 1.000000 0.000593 -0.000354 -0.000043 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2949 2886. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2303 24. Error on total polarization charges = 0.01005 SCF Done: E(RAPFD) = -1753.59123766 A.U. after 13 cycles NFock= 13 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 -0.001145213 -0.000965545 -0.001159551 2 9 0.000824979 0.001114359 0.000913000 3 9 0.000005966 -0.000995315 0.001128982 4 8 0.001390589 -0.000744457 -0.000809524 5 1 -0.001626241 0.000297216 -0.000588255 6 7 -0.000757848 0.001941169 0.001490692 7 7 -0.000551595 -0.002244608 -0.001071305 8 7 -0.000169309 -0.000570320 0.003576777 9 7 -0.000270839 -0.000764407 0.000266179 10 7 0.000222624 0.000137136 -0.000781602 11 6 0.001092447 0.001228281 -0.003278747 12 6 0.000571373 -0.000399793 -0.000159823 13 6 0.000050273 0.000042207 -0.001274321 14 6 0.000525220 0.002494805 -0.001146069 15 6 0.000060889 -0.001153483 0.000629185 16 6 -0.000400753 -0.000016488 0.000806830 17 6 -0.000486300 -0.000666000 -0.000369791 18 6 0.000115823 0.001260073 -0.000233386 19 6 -0.000759232 -0.003277520 -0.000515996 20 6 0.000955488 0.001217875 -0.000015757 21 6 -0.000477238 0.000259888 0.000721010 22 6 0.001091548 0.001600817 0.000296386 23 6 0.001245371 0.000346015 0.002176478 24 6 -0.001075986 -0.000287804 -0.000942398 25 6 0.000167185 -0.000476273 -0.000260157 26 6 -0.000243745 0.000878048 0.000245292 27 6 0.000112390 0.000164052 -0.000877396 28 6 -0.000117013 0.000823418 0.000252115 29 6 0.000292988 -0.001102156 -0.000335697 30 6 -0.000120833 0.000269432 0.000296734 31 6 -0.000317542 -0.000520821 0.001246246 32 1 0.000091777 0.000139483 -0.000402492 33 1 -0.000219338 -0.000337032 0.000206344 34 1 0.000270058 -0.000329359 -0.000395035 35 1 0.000029368 0.000123410 0.000015926 36 1 -0.000148927 0.000263003 -0.000223325 37 1 -0.000113166 0.000170513 0.000277938 38 1 0.000186134 -0.000345990 -0.000167997 39 1 -0.000070818 0.000024663 0.000326954 40 1 -0.000084328 0.000195415 0.000231339 41 1 0.000144686 -0.000115228 -0.000295178 42 1 -0.000196906 0.000580760 -0.000097638 43 1 -0.000094006 -0.000259443 0.000297030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576777 RMS 0.000908195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003043474 RMS 0.000692621 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.72D-04 DEPred=-9.39D-04 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.83D-01 DXMaxT set to 2.41D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00868 0.01136 0.01166 0.01206 Eigenvalues --- 0.01412 0.01485 0.01572 0.01576 0.01657 Eigenvalues --- 0.01690 0.01790 0.01793 0.01830 0.01944 Eigenvalues --- 0.02039 0.02064 0.02065 0.02108 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02187 Eigenvalues --- 0.02197 0.02200 0.02221 0.02238 0.02254 Eigenvalues --- 0.02272 0.02317 0.02442 0.02470 0.02518 Eigenvalues --- 0.02561 0.03031 0.04581 0.05504 0.06609 Eigenvalues --- 0.07111 0.07324 0.09213 0.11113 0.12635 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16117 Eigenvalues --- 0.16324 0.17223 0.19225 0.22003 0.22040 Eigenvalues --- 0.22201 0.22988 0.23455 0.23583 0.23690 Eigenvalues --- 0.23798 0.24110 0.24741 0.24869 0.24950 Eigenvalues --- 0.24976 0.24994 0.24999 0.24999 0.25320 Eigenvalues --- 0.26650 0.27289 0.27923 0.28290 0.34177 Eigenvalues --- 0.34385 0.34889 0.34961 0.35105 0.35258 Eigenvalues --- 0.35301 0.35315 0.35377 0.35529 0.35726 Eigenvalues --- 0.35757 0.35802 0.35894 0.36064 0.38299 Eigenvalues --- 0.40128 0.41012 0.41535 0.42236 0.42331 Eigenvalues --- 0.43515 0.43793 0.44387 0.45326 0.45481 Eigenvalues --- 0.46447 0.46515 0.46656 0.47110 0.48016 Eigenvalues --- 0.48181 0.48674 0.51476 0.51960 0.52077 Eigenvalues --- 0.53730 0.53877 0.54121 0.55539 0.57053 Eigenvalues --- 0.59539 0.63157 1.26258 RFO step: Lambda=-2.42119318D-04 EMin= 2.35896614D-03 Quartic linear search produced a step of -0.32456. Iteration 1 RMS(Cart)= 0.02715180 RMS(Int)= 0.00019908 Iteration 2 RMS(Cart)= 0.00035435 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35247 0.00117 0.00382 -0.00060 0.00321 3.35568 R2 3.17548 0.00158 0.00718 -0.00301 0.00416 3.17964 R3 2.55671 -0.00163 -0.00425 0.00180 -0.00245 2.55426 R4 2.60038 0.00020 -0.00729 0.00682 -0.00047 2.59991 R5 1.82461 0.00156 0.00123 0.00098 0.00221 1.82683 R6 2.66120 0.00056 0.00357 -0.00255 0.00102 2.66221 R7 2.56961 -0.00058 0.00009 -0.00086 -0.00076 2.56885 R8 2.49663 0.00088 -0.00065 0.00086 0.00021 2.49684 R9 2.55188 0.00156 0.00170 -0.00009 0.00160 2.55348 R10 2.49508 0.00024 -0.00041 0.00060 0.00019 2.49527 R11 2.54239 -0.00005 0.00087 -0.00042 0.00045 2.54283 R12 2.72126 -0.00029 -0.00103 0.00020 -0.00082 2.72043 R13 2.53891 -0.00019 -0.00320 0.00273 -0.00046 2.53845 R14 2.52700 -0.00046 0.00312 -0.00319 -0.00006 2.52694 R15 2.19822 -0.00072 -0.00015 -0.00028 -0.00043 2.19779 R16 2.04310 0.00043 0.00033 0.00036 0.00069 2.04379 R17 2.03921 0.00042 0.00043 0.00037 0.00080 2.04001 R18 2.92877 -0.00002 -0.00119 0.00087 -0.00031 2.92845 R19 2.05400 0.00047 0.00062 0.00042 0.00104 2.05504 R20 2.06350 0.00029 0.00031 0.00047 0.00078 2.06428 R21 2.95863 -0.00304 0.00220 -0.00892 -0.00672 2.95191 R22 2.78594 0.00154 -0.00109 0.00394 0.00285 2.78880 R23 2.64018 -0.00013 -0.00049 0.00047 0.00001 2.64020 R24 2.63836 -0.00166 0.00063 -0.00264 -0.00202 2.63633 R25 2.62280 0.00029 0.00062 -0.00009 0.00056 2.62336 R26 2.04676 0.00032 0.00033 0.00031 0.00064 2.04740 R27 2.64104 -0.00006 0.00303 -0.00320 -0.00016 2.64089 R28 2.62317 -0.00130 -0.00709 0.00448 -0.00264 2.62053 R29 2.06140 0.00003 -0.00062 0.00059 -0.00002 2.06137 R30 2.59243 -0.00076 -0.00405 0.00270 -0.00139 2.59104 R31 2.60965 0.00065 0.00239 -0.00117 0.00122 2.61087 R32 2.04989 0.00023 -0.00007 0.00017 0.00010 2.04999 R33 2.65991 -0.00078 -0.00539 0.00360 -0.00179 2.65813 R34 2.04539 0.00003 -0.00022 0.00031 0.00009 2.04547 R35 2.77620 -0.00017 0.00031 -0.00057 -0.00026 2.77594 R36 2.64994 -0.00034 -0.00001 -0.00056 -0.00056 2.64938 R37 2.65072 -0.00007 0.00038 -0.00064 -0.00025 2.65047 R38 2.62133 -0.00012 -0.00066 0.00057 -0.00009 2.62124 R39 2.04903 0.00039 0.00050 0.00036 0.00086 2.04989 R40 2.64903 -0.00015 0.00046 -0.00080 -0.00034 2.64869 R41 2.04927 0.00024 0.00034 0.00019 0.00053 2.04980 R42 2.65109 -0.00020 -0.00013 -0.00025 -0.00037 2.65071 R43 2.70153 0.00032 -0.00023 0.00084 0.00061 2.70215 R44 2.61876 0.00007 -0.00030 0.00056 0.00026 2.61902 R45 2.04957 0.00024 0.00038 0.00012 0.00051 2.05007 R46 2.04922 0.00017 0.00010 0.00029 0.00039 2.04960 A1 1.55161 0.00004 -0.00137 0.00210 0.00062 1.55223 A2 1.91183 -0.00104 -0.00368 -0.00176 -0.00544 1.90639 A3 1.78141 0.00213 0.00318 0.00151 0.00469 1.78610 A4 1.77819 0.00247 0.00371 0.00211 0.00580 1.78400 A5 1.92142 -0.00167 -0.00263 -0.00111 -0.00373 1.91769 A6 2.11163 0.00082 -0.00062 0.00142 0.00084 2.11247 A7 2.24317 0.00084 0.00203 0.00028 0.00236 2.24553 A8 1.95328 0.00082 -0.00004 0.00230 0.00219 1.95547 A9 2.01811 -0.00265 -0.00399 -0.00227 -0.00627 2.01184 A10 2.14758 0.00125 0.00175 0.00112 0.00286 2.15044 A11 2.11743 0.00140 0.00225 0.00123 0.00347 2.12089 A12 1.92552 -0.00029 -0.00027 -0.00018 -0.00048 1.92504 A13 2.21996 0.00018 0.00023 -0.00017 0.00006 2.22001 A14 2.13769 0.00011 0.00005 0.00039 0.00044 2.13813 A15 1.92912 0.00018 0.00112 -0.00047 0.00065 1.92977 A16 1.88041 0.00009 0.00117 -0.00085 0.00033 1.88074 A17 1.91582 -0.00003 -0.00000 0.00028 0.00028 1.91610 A18 1.93271 -0.00020 -0.00038 -0.00131 -0.00169 1.93103 A19 1.89078 -0.00023 -0.00180 0.00067 -0.00113 1.88965 A20 1.91513 0.00020 -0.00010 0.00170 0.00160 1.91673 A21 1.82676 -0.00011 -0.00039 0.00183 0.00145 1.82821 A22 1.96163 -0.00051 -0.00406 -0.00149 -0.00554 1.95609 A23 1.96089 0.00102 0.00056 0.00446 0.00503 1.96592 A24 1.90911 0.00019 -0.00167 -0.00105 -0.00271 1.90640 A25 1.93547 0.00010 0.00653 -0.00357 0.00296 1.93843 A26 1.87050 -0.00067 -0.00090 -0.00038 -0.00127 1.86923 A27 2.08001 0.00186 -0.00023 0.00314 0.00291 2.08292 A28 2.13583 -0.00273 -0.00442 -0.00114 -0.00556 2.13027 A29 2.06359 0.00087 0.00412 -0.00195 0.00220 2.06579 A30 2.07214 -0.00072 0.00230 -0.00321 -0.00081 2.07133 A31 2.13299 0.00050 -0.00171 0.00249 0.00076 2.13375 A32 2.07714 0.00021 -0.00101 0.00068 -0.00035 2.07678 A33 2.06402 0.00035 0.00152 -0.00044 0.00104 2.06507 A34 2.09248 -0.00049 0.00047 -0.00198 -0.00153 2.09095 A35 2.12573 0.00015 -0.00196 0.00244 0.00054 2.12627 A36 2.08488 -0.00079 -0.00932 0.00596 -0.00336 2.08152 A37 2.05722 0.00052 0.00536 -0.00318 0.00220 2.05941 A38 2.14033 0.00027 0.00380 -0.00273 0.00108 2.14141 A39 2.06368 0.00135 0.01943 -0.01335 0.00599 2.06967 A40 2.04804 -0.00130 0.00637 -0.00760 -0.00121 2.04683 A41 2.08145 0.00218 0.00859 -0.00269 0.00592 2.08737 A42 2.15241 -0.00086 -0.01502 0.01054 -0.00452 2.14789 A43 2.21891 0.00238 0.00224 0.00382 0.00606 2.22497 A44 2.04852 -0.00139 0.00045 -0.00399 -0.00353 2.04498 A45 2.01575 -0.00098 -0.00269 0.00016 -0.00253 2.01322 A46 1.97030 -0.00080 0.00032 -0.00268 -0.00242 1.96788 A47 2.19288 0.00149 0.00015 0.00359 0.00375 2.19663 A48 2.11816 -0.00067 -0.00040 -0.00052 -0.00090 2.11726 A49 1.95303 -0.00042 -0.00092 -0.00034 -0.00138 1.95166 A50 2.09864 0.00056 0.00031 0.00185 0.00214 2.10078 A51 2.23151 -0.00014 0.00051 -0.00149 -0.00099 2.23052 A52 1.99631 0.00038 0.00204 -0.00095 0.00103 1.99735 A53 2.10143 -0.00033 -0.00277 0.00172 -0.00103 2.10040 A54 2.18521 -0.00004 0.00078 -0.00063 0.00017 2.18538 A55 2.11902 0.00029 0.00037 0.00076 0.00113 2.12015 A56 2.07910 -0.00003 0.00061 -0.00073 -0.00012 2.07898 A57 2.08506 -0.00026 -0.00098 -0.00004 -0.00101 2.08405 A58 2.10256 0.00019 0.00063 0.00005 0.00068 2.10325 A59 2.10945 -0.00024 -0.00105 -0.00009 -0.00114 2.10831 A60 2.07111 0.00005 0.00041 0.00003 0.00045 2.07156 A61 2.08619 0.00028 0.00055 0.00035 0.00090 2.08709 A62 2.10037 0.00010 0.00036 0.00046 0.00082 2.10119 A63 2.09661 -0.00038 -0.00091 -0.00081 -0.00172 2.09489 A64 2.10328 -0.00055 -0.00127 -0.00067 -0.00194 2.10134 A65 2.09008 0.00001 0.00026 -0.00004 0.00022 2.09030 A66 2.08983 0.00054 0.00101 0.00071 0.00171 2.09154 A67 2.08468 0.00039 0.00088 0.00059 0.00147 2.08615 A68 2.09623 -0.00041 -0.00094 -0.00087 -0.00181 2.09442 A69 2.10227 0.00001 0.00007 0.00027 0.00034 2.10261 A70 2.10459 -0.00005 0.00019 -0.00029 -0.00010 2.10448 A71 2.08178 -0.00028 -0.00113 -0.00039 -0.00152 2.08026 A72 2.09682 0.00033 0.00095 0.00068 0.00163 2.09844 A73 3.13235 0.00086 0.00424 0.02756 0.03180 3.16415 A74 3.13917 0.00014 0.00089 0.00427 0.00516 3.14433 D1 0.00932 -0.00074 -0.00757 -0.01923 -0.02679 -0.01747 D2 3.08600 -0.00049 -0.00630 -0.01255 -0.01884 3.06715 D3 -0.01711 0.00080 0.00820 0.02049 0.02871 0.01160 D4 3.12577 0.00016 -0.00004 0.00623 0.00617 3.13194 D5 -2.90666 0.00055 0.00310 0.01432 0.01744 -2.88922 D6 -0.83647 0.00045 -0.00121 0.01340 0.01219 -0.82428 D7 1.27495 -0.00005 -0.00490 0.01506 0.01015 1.28510 D8 0.00818 -0.00037 -0.00209 -0.00678 -0.00887 -0.00069 D9 3.13702 -0.00006 -0.00110 0.00017 -0.00093 3.13609 D10 -0.01376 0.00026 0.00081 0.00505 0.00587 -0.00789 D11 3.13397 -0.00003 -0.00018 -0.00120 -0.00136 3.13261 D12 -0.00944 -0.00010 -0.00175 -0.00191 -0.00367 -0.01311 D13 -3.03471 -0.00010 0.00713 -0.00677 0.00040 -3.03431 D14 0.00067 0.00030 0.00242 0.00549 0.00792 0.00859 D15 -3.12841 0.00000 0.00145 -0.00132 0.00013 -3.12828 D16 0.01550 -0.00014 0.00056 -0.00218 -0.00161 0.01389 D17 -3.13188 0.00014 0.00149 0.00372 0.00522 -3.12667 D18 3.02957 -0.00016 -0.00950 0.00324 -0.00626 3.02331 D19 -0.11782 0.00011 -0.00857 0.00913 0.00057 -0.11725 D20 1.76292 -0.00004 -0.00876 0.00490 -0.00386 1.75906 D21 -0.35094 0.00004 -0.00972 0.00733 -0.00239 -0.35332 D22 -2.43565 -0.00024 -0.01029 0.00562 -0.00467 -2.44032 D23 -1.23889 0.00014 0.00239 -0.00087 0.00151 -1.23738 D24 2.93044 0.00023 0.00143 0.00156 0.00299 2.93342 D25 0.84572 -0.00005 0.00085 -0.00015 0.00070 0.84643 D26 0.00163 0.00045 0.00466 0.01224 0.01688 0.01851 D27 -3.07818 0.00012 0.00344 0.00570 0.00915 -3.06904 D28 -0.01509 0.00016 0.00170 0.00368 0.00537 -0.00972 D29 -3.13469 -0.00011 -0.00197 -0.00308 -0.00506 -3.13975 D30 1.23201 -0.00079 -0.01052 -0.02715 -0.03766 1.19435 D31 -0.87343 -0.00023 -0.00470 -0.02588 -0.03058 -0.90401 D32 -2.93276 0.00042 -0.00649 -0.02262 -0.02912 -2.96187 D33 -2.96866 -0.00070 -0.00857 -0.02935 -0.03792 -3.00658 D34 1.20908 -0.00014 -0.00275 -0.02809 -0.03084 1.17824 D35 -0.85025 0.00052 -0.00455 -0.02482 -0.02937 -0.87962 D36 -0.86766 -0.00072 -0.01006 -0.02763 -0.03769 -0.90535 D37 -2.97310 -0.00016 -0.00424 -0.02637 -0.03061 -3.00371 D38 1.25075 0.00049 -0.00603 -0.02311 -0.02914 1.22161 D39 -0.06635 0.00004 0.00333 -0.00186 0.00145 -0.06490 D40 -3.11313 0.00002 0.00915 -0.00236 0.00681 -3.10633 D41 1.95476 -0.00027 -0.00053 -0.00115 -0.00169 1.95307 D42 -1.09202 -0.00029 0.00530 -0.00165 0.00366 -1.08835 D43 -2.22889 -0.00045 0.00584 -0.00625 -0.00042 -2.22930 D44 1.00752 -0.00047 0.01167 -0.00675 0.00494 1.01246 D45 0.12774 0.00047 0.00425 0.00614 0.01040 0.13813 D46 -3.01980 0.00045 0.00531 0.00539 0.01069 -3.00911 D47 -1.90980 -0.00011 0.00004 0.00335 0.00339 -1.90640 D48 1.22585 -0.00012 0.00110 0.00260 0.00369 1.22954 D49 2.29073 0.00002 -0.00112 0.00689 0.00578 2.29650 D50 -0.85682 0.00001 -0.00006 0.00613 0.00607 -0.85074 D51 -3.07717 0.00025 0.00480 0.00150 0.00630 -3.07087 D52 0.01791 -0.00009 -0.00356 0.00054 -0.00302 0.01489 D53 -0.02646 0.00007 -0.00133 0.00201 0.00072 -0.02574 D54 3.06862 -0.00027 -0.00969 0.00105 -0.00861 3.06002 D55 0.03389 -0.00049 -0.00178 -0.00786 -0.00962 0.02427 D56 3.12046 -0.00000 -0.00271 -0.00249 -0.00518 3.11528 D57 -3.01374 -0.00057 0.00426 -0.00862 -0.00436 -3.01810 D58 0.07283 -0.00008 0.00333 -0.00324 0.00009 0.07291 D59 3.13843 -0.00014 -0.00378 0.00207 -0.00169 3.13674 D60 -0.05001 -0.00003 -0.00294 0.00253 -0.00038 -0.05038 D61 0.04183 0.00018 0.00434 0.00294 0.00729 0.04912 D62 3.13658 0.00029 0.00518 0.00341 0.00861 -3.13799 D63 -3.10530 0.00003 0.00474 -0.00463 0.00013 -3.10517 D64 0.07707 0.00010 0.00839 -0.00605 0.00235 0.07942 D65 0.08388 -0.00011 0.00385 -0.00514 -0.00127 0.08261 D66 -3.01693 -0.00004 0.00751 -0.00657 0.00094 -3.01598 D67 -0.03833 0.00013 -0.00146 0.00365 0.00219 -0.03613 D68 3.06046 0.00006 -0.00528 0.00515 -0.00012 3.06034 D69 3.04583 0.00038 -0.00305 0.00578 0.00275 3.04858 D70 -0.03974 -0.00001 -0.00200 0.00044 -0.00157 -0.04131 D71 0.07851 -0.00019 -0.00052 -0.00510 -0.00562 0.07289 D72 -3.13313 0.00009 0.00087 0.00205 0.00293 -3.13021 D73 -3.05723 -0.00017 -0.00156 -0.00435 -0.00591 -3.06314 D74 0.01431 0.00010 -0.00017 0.00281 0.00264 0.01695 D75 0.02246 -0.00075 -0.00762 -0.01871 -0.02633 -0.00387 D76 3.14083 -0.00047 -0.00378 -0.01154 -0.01533 3.12550 D77 -3.12055 -0.00004 0.00139 -0.00310 -0.00171 -3.12226 D78 -0.00218 0.00024 0.00524 0.00407 0.00929 0.00711 D79 -2.97895 0.00015 0.00223 0.00322 0.00545 -2.97350 D80 0.16045 0.00012 0.00247 0.00213 0.00460 0.16505 D81 0.18716 -0.00016 -0.00186 -0.00432 -0.00618 0.18098 D82 -2.95662 -0.00018 -0.00162 -0.00540 -0.00703 -2.96365 D83 -3.14042 0.00001 0.00110 -0.00079 0.00031 -3.14012 D84 0.01307 0.00003 0.00163 -0.00061 0.00102 0.01410 D85 0.00336 0.00003 0.00085 0.00030 0.00115 0.00452 D86 -3.12632 0.00005 0.00139 0.00048 0.00187 -3.12445 D87 3.14018 0.00000 -0.00085 0.00083 -0.00003 3.14015 D88 0.00237 -0.00002 -0.00138 0.00060 -0.00078 0.00159 D89 -0.00356 -0.00002 -0.00061 -0.00024 -0.00085 -0.00441 D90 -3.14137 -0.00004 -0.00114 -0.00047 -0.00161 3.14021 D91 -0.00092 -0.00002 -0.00041 -0.00023 -0.00063 -0.00156 D92 -3.13879 -0.00000 -0.00018 0.00010 -0.00008 -3.13887 D93 3.12902 -0.00004 -0.00094 -0.00040 -0.00135 3.12768 D94 -0.00884 -0.00002 -0.00072 -0.00008 -0.00080 -0.00964 D95 -0.00137 -0.00000 -0.00028 0.00009 -0.00019 -0.00156 D96 3.14156 0.00001 -0.00021 0.00042 0.00021 -3.14141 D97 3.13651 -0.00002 -0.00050 -0.00023 -0.00073 3.13577 D98 -0.00374 -0.00001 -0.00043 0.00010 -0.00033 -0.00407 D99 0.00118 0.00001 0.00051 -0.00002 0.00049 0.00167 D100 3.14065 0.00001 0.00047 0.00013 0.00059 3.14124 D101 3.14143 0.00000 0.00044 -0.00036 0.00008 3.14151 D102 -0.00229 0.00000 0.00040 -0.00021 0.00019 -0.00210 D103 0.00130 -0.00000 -0.00006 0.00010 0.00004 0.00135 D104 3.13908 0.00002 0.00047 0.00033 0.00080 3.13987 D105 -3.13816 -0.00000 -0.00001 -0.00005 -0.00006 -3.13822 D106 -0.00039 0.00002 0.00051 0.00018 0.00069 0.00031 Item Value Threshold Converged? Maximum Force 0.003043 0.000002 NO RMS Force 0.000693 0.000001 NO Maximum Displacement 0.117294 0.000006 NO RMS Displacement 0.027139 0.000004 NO Predicted change in Energy=-2.333397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182507 5.329594 7.762076 2 9 0 -0.118031 7.438508 1.280964 3 9 0 2.992922 10.132834 4.850528 4 8 0 2.673089 5.906148 5.057482 5 1 0 1.724618 5.728156 5.000374 6 7 0 4.865378 6.170156 1.572991 7 7 0 4.835272 8.192620 2.589212 8 7 0 4.680458 7.201462 3.494476 9 7 0 1.858836 7.711845 8.773414 10 7 0 -0.066214 9.173231 15.973644 11 6 0 4.947807 7.522088 1.457271 12 6 0 4.690545 6.008219 2.872594 13 6 0 4.387947 7.494560 4.873226 14 6 0 2.878788 7.295776 5.163750 15 6 0 2.043074 8.094972 4.113526 16 6 0 1.281423 7.398852 3.171569 17 6 0 0.612060 8.119654 2.191998 18 6 0 0.632998 9.516655 2.161239 19 6 0 1.420093 10.203034 3.073586 20 6 0 2.121093 9.483798 4.007005 21 6 0 2.520987 7.822830 6.494946 22 6 0 2.176684 7.099701 7.620729 23 6 0 1.781541 5.489468 9.388359 24 6 0 1.643726 6.838326 9.762752 25 6 0 1.281024 7.311975 11.105122 26 6 0 1.244590 6.441449 12.203502 27 6 0 0.897629 6.909984 13.462129 28 6 0 0.583493 8.265146 13.633618 29 6 0 0.620300 9.145854 12.542492 30 6 0 0.968204 8.666734 11.289418 31 6 0 0.225512 8.752411 14.929410 32 1 0 5.099221 8.027695 0.513274 33 1 0 4.568044 5.076290 3.403515 34 1 0 1.237083 6.316545 3.149643 35 1 0 -0.009070 10.022597 1.438962 36 1 0 2.529790 8.900393 6.619812 37 1 0 1.641323 4.611835 10.006196 38 1 0 1.497694 5.392792 12.089700 39 1 0 0.872497 6.235290 14.311100 40 1 0 0.375636 10.193446 12.682461 41 1 0 0.998760 9.337315 10.437507 42 1 0 4.682539 8.523996 5.063207 43 1 0 4.953128 6.821769 5.522221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193387 0.000000 3 F 5.674945 5.447863 0.000000 4 O 2.808543 4.939693 4.243819 0.000000 5 H 2.827634 4.489396 4.586092 0.966715 0.000000 6 N 6.797730 5.150569 5.472765 4.125229 4.669764 7 N 6.480170 5.178359 3.503175 3.999418 4.643646 8 N 5.287350 5.289737 3.644119 2.854883 3.629786 9 N 2.608196 7.753678 4.747249 4.210902 4.264841 10 N 9.341313 14.794824 11.575960 11.719223 11.639943 11 C 7.225267 5.069594 4.706566 4.554901 5.114754 12 C 5.536951 5.263214 4.879201 2.975615 3.660957 13 C 4.230425 5.762928 2.984477 2.344727 3.198386 14 C 3.331963 4.906865 2.856578 1.408783 1.953517 15 C 4.580249 3.622806 2.366065 2.465548 2.547496 16 C 5.115324 2.352537 3.636315 2.778771 2.516382 17 C 6.424680 1.351657 4.097460 4.166347 3.852794 18 C 7.162530 2.378577 3.630590 5.058256 4.858503 19 C 6.805412 3.636197 2.374077 4.895822 4.881576 20 C 5.600155 4.077768 1.375814 3.769321 3.904974 21 C 2.817164 5.856426 2.874535 2.400647 2.693623 22 C 1.775751 6.750788 4.188097 2.870753 2.991949 23 C 1.682595 8.552016 6.604559 4.441280 4.394840 24 C 2.563057 8.683591 6.066635 4.905926 4.890733 25 C 3.989795 9.924085 7.071619 6.363030 6.322437 26 C 4.673561 11.052271 8.411255 7.307034 7.254258 27 C 6.053027 12.234855 9.430625 8.648585 8.583818 28 C 6.756427 12.400143 9.297111 9.136815 9.070358 29 C 6.313216 11.414122 8.109856 8.410410 8.353665 30 C 5.005315 10.141874 6.907115 7.025987 6.982799 31 C 8.180231 13.715847 10.542675 10.561572 10.487097 32 H 8.266324 5.306243 5.261168 5.571078 6.067116 33 H 4.975139 5.660795 5.490309 2.648609 3.325652 34 H 4.810659 2.566534 4.532112 2.422888 2.002273 35 H 8.173681 2.591206 4.545645 6.101869 5.842221 36 H 3.765100 6.136071 2.205395 3.380371 3.651570 37 H 2.417464 9.338902 7.673928 5.218195 5.129461 38 H 4.381928 11.118647 8.781191 7.148229 7.100881 39 H 6.739890 13.123007 10.449376 9.432916 9.363381 40 H 7.150666 11.739997 8.257907 9.044308 8.987382 41 H 4.961956 9.417801 5.985304 6.597041 6.566225 42 H 4.872193 6.207183 2.342733 3.300159 4.070622 43 H 3.862627 6.639675 3.905987 2.500585 3.448419 6 7 8 9 10 6 N 0.000000 7 N 2.263619 0.000000 8 N 2.188582 1.351245 0.000000 9 N 7.953754 6.880020 6.007431 0.000000 10 N 15.515085 14.287378 13.496237 7.595050 0.000000 11 C 1.359376 1.320442 2.079538 7.943783 15.446415 12 C 1.321272 2.207455 1.345610 6.763179 14.292710 13 C 3.587972 2.429837 1.439591 4.653502 12.077945 14 C 4.255245 3.355652 2.457923 3.774002 11.360092 15 C 4.257304 3.182678 2.852609 4.679240 12.094385 16 C 4.112162 3.687688 3.420039 5.640216 12.994525 17 C 4.719579 4.242478 4.369369 6.710871 13.838491 18 C 5.427535 4.426662 4.849698 6.962821 13.834354 19 C 5.512339 3.992472 4.451580 6.235909 13.026170 20 C 4.943253 3.323258 3.467289 5.091881 12.168862 21 C 5.696765 4.554933 3.748630 2.375328 9.917808 22 C 6.683433 5.794716 4.827547 1.343290 8.893891 23 C 8.429316 7.928474 6.787673 2.307182 7.768545 24 C 8.825967 7.967418 6.974590 1.337198 6.852069 25 C 10.247579 9.269786 8.336085 2.435288 5.383477 26 C 11.233498 10.411251 9.393079 3.709003 4.836818 27 C 12.555556 11.634883 10.665311 4.852932 3.515535 28 C 12.968510 11.834770 10.987209 5.055119 2.592770 29 C 12.132824 10.850918 10.106045 4.218566 3.499265 30 C 10.762427 9.532711 8.757225 2.834663 4.823746 31 C 14.373251 13.184982 12.369710 6.453434 1.163021 32 H 2.151309 2.099140 3.121793 8.878614 16.340656 33 H 2.153084 3.232028 2.130086 6.566717 14.009619 34 H 3.958760 4.096425 3.571949 5.827542 13.202812 35 H 6.214459 5.304671 5.845991 7.913459 14.559590 36 H 6.195124 4.697012 4.156858 2.549672 9.711223 37 H 9.161979 8.833741 7.638391 3.343221 7.702756 38 H 11.070085 10.451686 9.342332 4.062781 5.641148 39 H 13.349411 12.527465 11.507972 5.815414 3.503816 40 H 12.639817 11.214514 10.578399 4.861983 3.473896 41 H 10.176506 8.810498 8.143860 2.480139 5.640027 42 H 4.213739 2.500757 2.051833 4.732708 11.916787 43 H 4.003588 3.239701 2.080929 4.575712 11.830276 11 12 13 14 15 11 C 0.000000 12 C 2.088330 0.000000 13 C 3.461640 2.510638 0.000000 14 C 4.250887 3.192125 1.549671 0.000000 15 C 3.977607 3.592152 2.536942 1.562084 0.000000 16 C 4.049243 3.693963 3.543345 2.555579 1.397132 17 C 4.437973 4.642781 4.673013 3.827289 2.395971 18 C 4.805356 5.410992 5.054047 4.357860 2.796590 19 C 4.716430 5.322850 4.402579 3.866359 2.431770 20 C 4.282494 4.468626 3.137839 2.588359 1.395088 21 C 5.599827 4.595783 2.494649 1.475767 2.444100 22 C 6.770949 5.482301 3.548855 2.562839 3.648136 23 C 8.778321 7.154481 5.585711 4.723771 5.889050 24 C 8.964680 7.579344 5.645251 4.783875 5.801069 25 C 10.323297 9.005506 6.965833 6.152481 7.076456 26 C 11.417664 9.956311 8.045040 7.277265 8.295747 27 C 12.684448 11.284398 9.289419 8.540311 9.492767 28 C 12.956187 11.737173 9.581865 8.828744 9.632834 29 C 12.010247 10.950733 8.702848 7.935325 8.612555 30 C 10.668578 9.579481 7.364520 6.561530 7.278440 31 C 14.328722 13.146632 10.956044 10.223981 10.987225 32 H 1.081525 3.132362 4.449644 5.205090 4.722963 33 H 3.148652 1.079525 2.835580 3.298201 3.999004 34 H 4.252872 3.478249 3.779736 2.776817 2.177498 35 H 5.551892 6.344833 6.125268 5.445119 3.883339 36 H 5.865011 5.203381 2.911988 2.194701 2.677137 37 H 9.616991 7.882634 6.496263 5.673107 6.856910 38 H 11.379179 9.773847 8.052856 7.314202 8.439110 39 H 13.545660 12.061031 10.149759 9.424640 10.431643 40 H 12.411518 11.505132 9.185139 8.437611 8.978340 41 H 9.976705 9.052075 6.770787 5.959438 6.528916 42 H 3.751927 3.335863 1.087481 2.184526 2.837734 43 H 4.124838 2.784122 1.092369 2.157793 3.474750 16 17 18 19 20 16 C 0.000000 17 C 1.388222 0.000000 18 C 2.434401 1.397497 0.000000 19 C 2.809318 2.402205 1.386726 0.000000 20 C 2.397916 2.726228 2.371151 1.371121 0.000000 21 C 3.572270 4.716722 5.021410 4.310805 3.018042 22 C 4.548188 5.741034 6.166900 5.556943 4.329666 23 C 6.522603 7.750688 8.352762 7.888264 6.710360 24 C 6.624889 7.747416 8.122686 7.491076 6.352561 25 C 7.934030 8.974611 9.234370 8.537162 7.470328 26 C 9.082609 10.170873 10.520360 9.876016 8.786734 27 C 10.309312 11.338461 11.600641 10.910498 9.875259 28 C 10.521029 11.442581 11.540546 10.768918 9.824510 29 C 9.555276 10.401244 10.387880 9.561249 8.673011 30 C 8.222233 9.120810 9.173787 8.370443 7.418240 31 C 11.882504 12.758976 12.797511 12.003828 11.109774 32 H 4.694418 4.791784 4.987980 4.982297 4.816186 33 H 4.031125 5.136112 6.061739 6.025110 5.077193 34 H 1.083437 2.135168 3.403317 3.891539 3.398240 35 H 3.398725 2.138704 1.090831 2.178775 3.379755 36 H 3.962755 4.888023 4.884308 3.937514 2.708164 37 H 7.389799 8.627043 9.306843 8.909071 7.743158 38 H 9.143529 10.304593 10.785559 10.219333 9.080469 39 H 11.207598 12.267488 12.587447 11.929986 10.875944 40 H 9.954259 10.696089 10.546107 9.665478 8.877711 41 H 7.525383 8.343899 8.286287 7.426596 6.529352 42 H 4.051152 4.997612 5.079918 4.173884 2.932198 43 H 4.397728 5.623145 6.100994 5.469105 4.171654 21 22 23 24 25 21 C 0.000000 22 C 1.381611 0.000000 23 C 3.789881 2.423531 0.000000 24 C 3.523833 2.222751 1.406620 0.000000 25 C 4.801272 3.603923 2.553297 1.468963 0.000000 26 C 6.010409 4.722700 3.019870 2.504811 1.401991 27 C 7.211811 5.982802 4.403949 3.774544 2.421584 28 C 7.410140 6.328614 5.211711 4.259520 2.790766 29 C 6.475787 5.552730 4.966507 3.754868 2.421920 30 C 5.109822 4.168368 3.790853 2.475907 1.402567 31 C 8.790536 7.743083 6.615986 5.689412 4.220680 32 H 6.516875 7.740693 9.809013 9.945245 11.281762 33 H 4.614202 5.253351 6.614656 7.217777 8.667038 34 H 3.886947 4.635385 6.316808 6.646114 8.017635 35 H 6.066559 7.178794 9.324615 9.064039 10.121584 36 H 1.084809 2.090218 4.456359 3.862034 4.919400 37 H 4.838717 3.488057 1.082416 2.239762 2.937382 38 H 6.184941 4.831798 2.717933 2.743279 2.167857 39 H 8.144327 6.870892 5.061224 4.652516 3.406528 40 H 6.964747 6.199690 5.912283 4.624888 3.407433 41 H 4.489391 3.785321 4.064404 2.667625 2.151136 42 H 2.685855 3.853420 6.027528 5.844792 7.038753 43 H 2.804216 3.491365 5.175038 5.379082 6.700257 26 27 28 29 30 26 C 0.000000 27 C 1.387101 0.000000 28 C 2.410010 1.401625 0.000000 29 C 2.796150 2.433466 1.402697 0.000000 30 C 2.421535 2.794964 2.409263 1.385924 0.000000 31 C 3.716132 2.449325 1.429914 2.451129 3.715975 32 H 12.411115 13.659265 13.877739 12.884607 11.558502 33 H 9.505197 10.863245 11.432430 10.754856 9.382836 34 H 9.054724 10.335123 10.683537 9.829091 8.476534 35 H 11.413658 12.452590 12.334886 11.155858 9.991242 36 H 6.235041 7.310470 7.306510 6.227724 4.929338 37 H 2.886700 4.216401 5.255842 5.294583 4.306037 38 H 1.084756 2.132020 3.386719 3.880762 3.411673 39 H 2.150099 1.084710 2.159356 3.415107 3.879644 40 H 3.880974 3.414891 2.160150 1.084851 2.150012 41 H 3.400765 3.879497 3.396634 2.147289 1.084603 42 H 8.193919 9.352672 9.503743 8.533944 7.251370 43 H 7.650975 8.916109 9.325868 8.570821 7.248730 31 32 33 34 35 31 C 0.000000 32 H 15.234935 0.000000 33 H 12.853704 4.164905 0.000000 34 H 12.071439 4.979416 3.563423 0.000000 35 H 13.552143 5.561580 7.019643 4.267804 0.000000 36 H 8.624443 6.682319 5.396555 4.515466 5.877615 37 H 6.586875 10.664930 7.237183 7.076848 10.266335 38 H 4.579240 12.406747 9.218299 8.991433 11.710835 39 H 2.671478 14.541593 11.574790 11.167705 13.446664 40 H 2.673556 13.232228 11.395631 10.327007 11.251376 41 H 4.595348 10.817546 8.965108 7.892706 9.080702 42 H 10.828630 4.595849 3.828102 4.517270 6.114911 43 H 10.703876 5.154139 2.771985 4.437721 7.179255 36 37 38 39 40 36 H 0.000000 37 H 5.536127 0.000000 38 H 6.579374 2.229689 0.000000 39 H 8.306943 4.664643 2.456683 0.000000 40 H 6.562628 6.318128 4.965547 4.308867 0.000000 41 H 4.136393 4.788431 4.305571 4.964194 2.482149 42 H 2.683099 6.999082 8.325821 10.260513 8.910079 43 H 3.376085 5.996491 7.557367 9.707724 9.142794 41 42 43 41 H 0.000000 42 H 6.566187 0.000000 43 H 6.791542 1.783673 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3364738 0.0579529 0.0550105 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.0666897719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.0220106244 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.046486 0.022806 -0.011527 Rot= 0.999998 -0.000392 0.000162 0.001705 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3256 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2536 364. Error on total polarization charges = 0.01008 SCF Done: E(RAPFD) = -1753.59139515 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.000988305 -0.000435032 -0.000804184 2 9 0.000396162 0.000458272 0.000456560 3 9 -0.000064891 0.000064192 0.000467541 4 8 0.000131590 -0.000872789 0.000968213 5 1 -0.000255302 0.000067186 0.000091974 6 7 0.000427375 0.000177388 0.000769313 7 7 0.000330033 -0.000066635 -0.000105591 8 7 -0.000376149 -0.000039366 0.000844664 9 7 0.000267680 -0.000158089 0.000232444 10 7 0.000046977 -0.000896998 0.000165889 11 6 -0.000578068 0.000187580 -0.000402473 12 6 -0.000063511 -0.000308177 -0.000738391 13 6 0.000441304 -0.000156797 -0.000277936 14 6 0.000379857 0.001241340 -0.001051589 15 6 -0.000083601 -0.000827652 0.000116749 16 6 -0.000190325 0.000165435 0.000246071 17 6 -0.000323108 -0.000516812 -0.000178791 18 6 0.000042791 0.000831035 -0.000036429 19 6 -0.000022893 -0.001455559 -0.000067355 20 6 -0.000110503 0.000823649 -0.000463450 21 6 -0.000368808 0.000018618 0.000581850 22 6 -0.000681775 0.000634120 -0.000102677 23 6 -0.000902745 0.000168532 0.000268808 24 6 0.000581367 -0.000026536 -0.000525808 25 6 0.000163628 -0.000283247 -0.000022918 26 6 -0.000118720 0.000162796 0.000208533 27 6 0.000137966 -0.000075522 -0.000595036 28 6 -0.000035551 -0.000798811 0.000599776 29 6 0.000053033 -0.000171077 -0.000184228 30 6 -0.000142759 0.000297358 0.000315354 31 6 -0.000075263 0.001831179 -0.000534289 32 1 0.000042692 0.000029299 -0.000014069 33 1 -0.000025940 -0.000053354 -0.000035814 34 1 0.000069832 -0.000019396 -0.000329864 35 1 0.000064766 0.000035761 0.000020640 36 1 -0.000025188 0.000079990 -0.000002362 37 1 -0.000085749 0.000072141 0.000042580 38 1 0.000043853 -0.000091258 -0.000045312 39 1 -0.000011740 -0.000024840 0.000071473 40 1 -0.000029461 0.000076802 0.000066456 41 1 0.000041711 -0.000029886 -0.000040690 42 1 -0.000117724 -0.000016139 0.000061163 43 1 0.000038852 -0.000098700 -0.000036795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831179 RMS 0.000440097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948117 RMS 0.000305656 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= -1.57D-04 DEPred=-2.33D-04 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.0504D-01 3.8709D-01 Trust test= 6.75D-01 RLast= 1.29D-01 DXMaxT set to 3.87D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00839 0.01133 0.01165 0.01211 Eigenvalues --- 0.01383 0.01425 0.01544 0.01575 0.01690 Eigenvalues --- 0.01730 0.01791 0.01829 0.01894 0.02029 Eigenvalues --- 0.02062 0.02065 0.02093 0.02124 0.02132 Eigenvalues --- 0.02154 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02203 0.02231 0.02246 0.02269 Eigenvalues --- 0.02304 0.02401 0.02442 0.02509 0.02530 Eigenvalues --- 0.02877 0.03648 0.04571 0.05505 0.06709 Eigenvalues --- 0.07082 0.07792 0.09199 0.11816 0.12682 Eigenvalues --- 0.15975 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16082 Eigenvalues --- 0.16197 0.17224 0.18942 0.22001 0.22027 Eigenvalues --- 0.22836 0.23014 0.23445 0.23522 0.23700 Eigenvalues --- 0.23737 0.23979 0.24423 0.24863 0.24946 Eigenvalues --- 0.24970 0.24995 0.24998 0.24999 0.25707 Eigenvalues --- 0.26973 0.27171 0.27920 0.29708 0.34249 Eigenvalues --- 0.34391 0.34681 0.34891 0.34998 0.35251 Eigenvalues --- 0.35297 0.35313 0.35378 0.35481 0.35531 Eigenvalues --- 0.35731 0.35766 0.35828 0.35953 0.37487 Eigenvalues --- 0.40174 0.40992 0.41540 0.42315 0.42438 Eigenvalues --- 0.43512 0.43605 0.44383 0.45323 0.45473 Eigenvalues --- 0.46218 0.46516 0.46665 0.46736 0.47970 Eigenvalues --- 0.48409 0.48884 0.51363 0.51740 0.51973 Eigenvalues --- 0.53386 0.53875 0.54183 0.55656 0.56729 Eigenvalues --- 0.59479 0.63124 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.55131916D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76973 0.23027 Iteration 1 RMS(Cart)= 0.01086290 RMS(Int)= 0.00017394 Iteration 2 RMS(Cart)= 0.00017900 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35568 0.00023 -0.00074 0.00208 0.00134 3.35702 R2 3.17964 0.00043 -0.00096 0.00242 0.00146 3.18110 R3 2.55426 -0.00075 0.00056 -0.00176 -0.00119 2.55307 R4 2.59991 0.00028 0.00011 0.00063 0.00073 2.60064 R5 1.82683 0.00023 -0.00051 0.00139 0.00088 1.82771 R6 2.66221 0.00073 -0.00023 0.00130 0.00106 2.66328 R7 2.56885 -0.00002 0.00018 -0.00048 -0.00030 2.56855 R8 2.49684 -0.00038 -0.00005 0.00001 -0.00004 2.49681 R9 2.55348 0.00026 -0.00037 0.00122 0.00086 2.55434 R10 2.49527 -0.00009 -0.00004 0.00007 0.00002 2.49530 R11 2.54283 0.00036 -0.00010 0.00044 0.00034 2.54317 R12 2.72043 -0.00034 0.00019 -0.00079 -0.00060 2.71983 R13 2.53845 -0.00039 0.00011 -0.00046 -0.00035 2.53810 R14 2.52694 -0.00045 0.00001 -0.00077 -0.00076 2.52618 R15 2.19779 -0.00019 0.00010 -0.00030 -0.00020 2.19759 R16 2.04379 0.00003 -0.00016 0.00045 0.00029 2.04408 R17 2.04001 0.00003 -0.00018 0.00047 0.00029 2.04029 R18 2.92845 0.00006 0.00007 -0.00001 0.00006 2.92852 R19 2.05504 -0.00004 -0.00024 0.00055 0.00031 2.05535 R20 2.06428 0.00006 -0.00018 0.00045 0.00027 2.06455 R21 2.95191 -0.00027 0.00155 -0.00422 -0.00267 2.94924 R22 2.78880 -0.00011 -0.00066 0.00171 0.00106 2.78985 R23 2.64020 0.00011 -0.00000 0.00011 0.00010 2.64030 R24 2.63633 0.00017 0.00047 -0.00066 -0.00020 2.63614 R25 2.62336 0.00010 -0.00013 0.00040 0.00027 2.62363 R26 2.04740 0.00002 -0.00015 0.00042 0.00027 2.04767 R27 2.64089 0.00010 0.00004 -0.00010 -0.00006 2.64083 R28 2.62053 -0.00073 0.00061 -0.00177 -0.00116 2.61937 R29 2.06137 -0.00004 0.00001 -0.00001 -0.00001 2.06136 R30 2.59104 -0.00065 0.00032 -0.00119 -0.00087 2.59018 R31 2.61087 -0.00092 -0.00028 -0.00056 -0.00084 2.61002 R32 2.04999 0.00008 -0.00002 0.00002 -0.00000 2.04999 R33 2.65813 -0.00012 0.00041 -0.00073 -0.00032 2.65780 R34 2.04547 -0.00002 -0.00002 0.00001 -0.00001 2.04546 R35 2.77594 -0.00001 0.00006 -0.00019 -0.00013 2.77581 R36 2.64938 -0.00010 0.00013 -0.00041 -0.00028 2.64910 R37 2.65047 0.00021 0.00006 0.00015 0.00021 2.65068 R38 2.62124 -0.00020 0.00002 -0.00028 -0.00026 2.62098 R39 2.04989 0.00010 -0.00020 0.00058 0.00038 2.05028 R40 2.64869 0.00017 0.00008 0.00002 0.00010 2.64879 R41 2.04980 0.00007 -0.00012 0.00037 0.00025 2.05005 R42 2.65071 -0.00007 0.00009 -0.00026 -0.00018 2.65054 R43 2.70215 -0.00001 -0.00014 0.00031 0.00017 2.70231 R44 2.61902 -0.00021 -0.00006 -0.00013 -0.00019 2.61883 R45 2.05007 0.00009 -0.00012 0.00039 0.00027 2.05034 R46 2.04960 0.00002 -0.00009 0.00021 0.00012 2.04973 A1 1.55223 -0.00049 -0.00014 -0.00052 -0.00063 1.55160 A2 1.90639 -0.00022 0.00125 -0.00341 -0.00216 1.90423 A3 1.78610 0.00039 -0.00108 0.00356 0.00249 1.78859 A4 1.78400 0.00019 -0.00134 0.00403 0.00270 1.78669 A5 1.91769 -0.00021 0.00086 -0.00245 -0.00159 1.91610 A6 2.11247 -0.00038 -0.00019 -0.00015 -0.00034 2.11213 A7 2.24553 0.00059 -0.00054 0.00245 0.00191 2.24744 A8 1.95547 -0.00030 -0.00050 0.00035 -0.00014 1.95533 A9 2.01184 -0.00026 0.00144 -0.00451 -0.00307 2.00878 A10 2.15044 0.00015 -0.00066 0.00215 0.00149 2.15193 A11 2.12089 0.00011 -0.00080 0.00235 0.00155 2.12245 A12 1.92504 -0.00011 0.00011 -0.00063 -0.00052 1.92452 A13 2.22001 0.00000 -0.00001 0.00012 0.00010 2.22012 A14 2.13813 0.00011 -0.00010 0.00052 0.00042 2.13854 A15 1.92977 -0.00012 -0.00015 -0.00011 -0.00026 1.92951 A16 1.88074 0.00004 -0.00007 -0.00023 -0.00031 1.88043 A17 1.91610 0.00006 -0.00006 0.00091 0.00084 1.91694 A18 1.93103 -0.00012 0.00039 -0.00202 -0.00163 1.92939 A19 1.88965 0.00012 0.00026 0.00030 0.00056 1.89021 A20 1.91673 0.00002 -0.00037 0.00118 0.00082 1.91755 A21 1.82821 0.00004 -0.00033 0.00124 0.00091 1.82913 A22 1.95609 0.00043 0.00128 -0.00177 -0.00050 1.95560 A23 1.96592 -0.00061 -0.00116 -0.00126 -0.00242 1.96350 A24 1.90640 -0.00005 0.00062 -0.00068 -0.00006 1.90634 A25 1.93843 0.00031 -0.00068 0.00199 0.00131 1.93974 A26 1.86923 -0.00009 0.00029 0.00051 0.00080 1.87004 A27 2.08292 0.00086 -0.00067 0.00220 0.00153 2.08445 A28 2.13027 -0.00070 0.00128 -0.00311 -0.00183 2.12844 A29 2.06579 -0.00016 -0.00051 0.00056 0.00005 2.06584 A30 2.07133 -0.00009 0.00019 -0.00060 -0.00041 2.07092 A31 2.13375 0.00027 -0.00017 0.00091 0.00073 2.13448 A32 2.07678 -0.00019 0.00008 -0.00067 -0.00059 2.07620 A33 2.06507 0.00006 -0.00024 0.00049 0.00025 2.06532 A34 2.09095 -0.00018 0.00035 -0.00127 -0.00092 2.09003 A35 2.12627 0.00012 -0.00013 0.00091 0.00079 2.12706 A36 2.08152 -0.00039 0.00077 -0.00221 -0.00144 2.08008 A37 2.05941 0.00025 -0.00051 0.00158 0.00107 2.06048 A38 2.14141 0.00014 -0.00025 0.00063 0.00038 2.14179 A39 2.06967 0.00068 -0.00138 0.00325 0.00187 2.07154 A40 2.04683 -0.00007 0.00028 -0.00072 -0.00044 2.04638 A41 2.08737 0.00024 -0.00136 0.00266 0.00130 2.08867 A42 2.14789 -0.00015 0.00104 -0.00176 -0.00072 2.14717 A43 2.22497 -0.00154 -0.00140 -0.00056 -0.00195 2.22302 A44 2.04498 0.00077 0.00081 0.00012 0.00093 2.04591 A45 2.01322 0.00077 0.00058 0.00044 0.00102 2.01424 A46 1.96788 0.00050 0.00056 -0.00026 0.00031 1.96819 A47 2.19663 -0.00106 -0.00086 -0.00016 -0.00103 2.19561 A48 2.11726 0.00056 0.00021 0.00046 0.00066 2.11792 A49 1.95166 0.00002 0.00032 -0.00057 -0.00022 1.95143 A50 2.10078 0.00009 -0.00049 0.00142 0.00093 2.10172 A51 2.23052 -0.00010 0.00023 -0.00090 -0.00066 2.22986 A52 1.99735 0.00028 -0.00024 0.00099 0.00077 1.99811 A53 2.10040 -0.00021 0.00024 -0.00084 -0.00060 2.09980 A54 2.18538 -0.00007 -0.00004 -0.00013 -0.00017 2.18521 A55 2.12015 0.00009 -0.00026 0.00070 0.00044 2.12059 A56 2.07898 -0.00004 0.00003 -0.00015 -0.00012 2.07886 A57 2.08405 -0.00005 0.00023 -0.00055 -0.00032 2.08373 A58 2.10325 -0.00003 -0.00016 0.00022 0.00006 2.10331 A59 2.10831 -0.00002 0.00026 -0.00060 -0.00034 2.10797 A60 2.07156 0.00006 -0.00010 0.00038 0.00028 2.07184 A61 2.08709 0.00012 -0.00021 0.00072 0.00051 2.08760 A62 2.10119 -0.00003 -0.00019 0.00034 0.00015 2.10134 A63 2.09489 -0.00009 0.00040 -0.00106 -0.00066 2.09423 A64 2.10134 -0.00012 0.00045 -0.00119 -0.00074 2.10059 A65 2.09030 0.00044 -0.00005 0.00100 0.00095 2.09126 A66 2.09154 -0.00032 -0.00039 0.00019 -0.00021 2.09133 A67 2.08615 0.00004 -0.00034 0.00078 0.00044 2.08659 A68 2.09442 -0.00007 0.00042 -0.00110 -0.00068 2.09374 A69 2.10261 0.00004 -0.00008 0.00032 0.00024 2.10285 A70 2.10448 0.00004 0.00002 0.00003 0.00005 2.10453 A71 2.08026 -0.00008 0.00035 -0.00096 -0.00061 2.07964 A72 2.09844 0.00004 -0.00037 0.00094 0.00056 2.09901 A73 3.16415 -0.00195 -0.00732 -0.04186 -0.04918 3.11497 A74 3.14433 -0.00018 -0.00119 -0.00266 -0.00385 3.14048 D1 -0.01747 0.00044 0.00617 -0.00129 0.00488 -0.01258 D2 3.06715 0.00030 0.00434 -0.00051 0.00383 3.07098 D3 0.01160 -0.00046 -0.00661 0.00190 -0.00471 0.00688 D4 3.13194 -0.00014 -0.00142 -0.00071 -0.00212 3.12982 D5 -2.88922 -0.00010 -0.00402 0.00791 0.00390 -2.88532 D6 -0.82428 0.00009 -0.00281 0.00693 0.00412 -0.82016 D7 1.28510 -0.00016 -0.00234 0.00539 0.00306 1.28816 D8 -0.00069 0.00030 0.00204 0.00102 0.00306 0.00237 D9 3.13609 -0.00002 0.00021 -0.00104 -0.00083 3.13526 D10 -0.00789 -0.00021 -0.00135 -0.00067 -0.00203 -0.00992 D11 3.13261 -0.00011 0.00031 -0.00251 -0.00220 3.13041 D12 -0.01311 0.00012 0.00084 0.00043 0.00128 -0.01184 D13 -3.03431 0.00003 -0.00009 0.00142 0.00133 -3.03298 D14 0.00859 -0.00026 -0.00182 -0.00091 -0.00273 0.00586 D15 -3.12828 0.00005 -0.00003 0.00111 0.00108 -3.12720 D16 0.01389 0.00006 0.00037 0.00013 0.00050 0.01439 D17 -3.12667 -0.00003 -0.00120 0.00187 0.00066 -3.12600 D18 3.02331 0.00006 0.00144 -0.00123 0.00022 3.02353 D19 -0.11725 -0.00003 -0.00013 0.00051 0.00038 -0.11687 D20 1.75906 -0.00013 0.00089 -0.00377 -0.00288 1.75618 D21 -0.35332 0.00007 0.00055 -0.00108 -0.00053 -0.35385 D22 -2.44032 -0.00001 0.00108 -0.00289 -0.00182 -2.44214 D23 -1.23738 -0.00015 -0.00035 -0.00216 -0.00251 -1.23989 D24 2.93342 0.00005 -0.00069 0.00053 -0.00016 2.93326 D25 0.84643 -0.00004 -0.00016 -0.00128 -0.00145 0.84498 D26 0.01851 -0.00029 -0.00389 0.00027 -0.00362 0.01489 D27 -3.06904 -0.00010 -0.00211 -0.00045 -0.00256 -3.07160 D28 -0.00972 -0.00006 -0.00124 0.00122 -0.00002 -0.00974 D29 -3.13975 0.00004 0.00117 -0.00083 0.00034 -3.13941 D30 1.19435 0.00050 0.00867 0.00013 0.00881 1.20316 D31 -0.90401 -0.00001 0.00704 0.00187 0.00891 -0.89510 D32 -2.96187 -0.00005 0.00670 0.00047 0.00718 -2.95470 D33 -3.00658 0.00039 0.00873 -0.00152 0.00721 -2.99937 D34 1.17824 -0.00012 0.00710 0.00022 0.00732 1.18556 D35 -0.87962 -0.00016 0.00676 -0.00118 0.00558 -0.87404 D36 -0.90535 0.00042 0.00868 -0.00110 0.00758 -0.89777 D37 -3.00371 -0.00009 0.00705 0.00064 0.00768 -2.99602 D38 1.22161 -0.00013 0.00671 -0.00076 0.00595 1.22756 D39 -0.06490 -0.00047 -0.00033 -0.00359 -0.00392 -0.06883 D40 -3.10633 -0.00048 -0.00157 0.00055 -0.00102 -3.10734 D41 1.95307 -0.00020 0.00039 -0.00352 -0.00313 1.94994 D42 -1.08835 -0.00021 -0.00084 0.00062 -0.00022 -1.08858 D43 -2.22930 0.00009 0.00010 -0.00122 -0.00112 -2.23042 D44 1.01246 0.00007 -0.00114 0.00292 0.00179 1.01425 D45 0.13813 -0.00015 -0.00239 0.00255 0.00015 0.13829 D46 -3.00911 -0.00014 -0.00246 0.00271 0.00025 -3.00887 D47 -1.90640 -0.00002 -0.00078 0.00047 -0.00031 -1.90671 D48 1.22954 0.00000 -0.00085 0.00063 -0.00021 1.22932 D49 2.29650 -0.00007 -0.00133 -0.00014 -0.00147 2.29503 D50 -0.85074 -0.00005 -0.00140 0.00002 -0.00138 -0.85212 D51 -3.07087 0.00007 -0.00145 0.00459 0.00314 -3.06773 D52 0.01489 -0.00009 0.00070 -0.00294 -0.00224 0.01264 D53 -0.02574 0.00005 -0.00017 0.00039 0.00022 -0.02552 D54 3.06002 -0.00011 0.00198 -0.00714 -0.00516 3.05486 D55 0.02427 -0.00025 0.00222 -0.00908 -0.00686 0.01741 D56 3.11528 -0.00002 0.00119 -0.00489 -0.00370 3.11158 D57 -3.01810 -0.00032 0.00100 -0.00507 -0.00407 -3.02217 D58 0.07291 -0.00009 -0.00002 -0.00088 -0.00090 0.07201 D59 3.13674 -0.00007 0.00039 -0.00246 -0.00207 3.13466 D60 -0.05038 0.00001 0.00009 0.00095 0.00104 -0.04934 D61 0.04912 0.00008 -0.00168 0.00477 0.00308 0.05221 D62 -3.13799 0.00016 -0.00198 0.00818 0.00620 -3.13180 D63 -3.10517 0.00002 -0.00003 0.00143 0.00140 -3.10377 D64 0.07942 0.00004 -0.00054 0.00154 0.00100 0.08042 D65 0.08261 -0.00007 0.00029 -0.00208 -0.00178 0.08082 D66 -3.01598 -0.00006 -0.00022 -0.00197 -0.00219 -3.01818 D67 -0.03613 0.00005 -0.00050 0.00165 0.00114 -0.03499 D68 3.06034 0.00003 0.00003 0.00156 0.00158 3.06193 D69 3.04858 0.00026 -0.00063 0.00403 0.00339 3.05197 D70 -0.04131 0.00003 0.00036 -0.00016 0.00020 -0.04110 D71 0.07289 -0.00002 0.00129 -0.00384 -0.00255 0.07034 D72 -3.13021 -0.00018 -0.00067 -0.00302 -0.00370 -3.13391 D73 -3.06314 -0.00004 0.00136 -0.00400 -0.00264 -3.06578 D74 0.01695 -0.00020 -0.00061 -0.00318 -0.00379 0.01316 D75 -0.00387 0.00041 0.00606 -0.00224 0.00382 -0.00005 D76 3.12550 0.00029 0.00353 -0.00008 0.00345 3.12895 D77 -3.12226 0.00005 0.00039 0.00057 0.00097 -3.12129 D78 0.00711 -0.00006 -0.00214 0.00273 0.00060 0.00771 D79 -2.97350 -0.00008 -0.00125 0.00018 -0.00107 -2.97458 D80 0.16505 -0.00006 -0.00106 0.00006 -0.00100 0.16406 D81 0.18098 0.00004 0.00142 -0.00211 -0.00069 0.18029 D82 -2.96365 0.00005 0.00162 -0.00223 -0.00061 -2.96426 D83 -3.14012 0.00001 -0.00007 0.00034 0.00027 -3.13985 D84 0.01410 0.00002 -0.00024 0.00085 0.00061 0.01471 D85 0.00452 -0.00000 -0.00027 0.00046 0.00019 0.00471 D86 -3.12445 0.00000 -0.00043 0.00097 0.00053 -3.12392 D87 3.14015 -0.00001 0.00001 -0.00028 -0.00028 3.13988 D88 0.00159 -0.00002 0.00018 -0.00085 -0.00067 0.00092 D89 -0.00441 -0.00000 0.00020 -0.00039 -0.00020 -0.00461 D90 3.14021 -0.00001 0.00037 -0.00096 -0.00059 3.13962 D91 -0.00156 0.00000 0.00015 -0.00023 -0.00008 -0.00164 D92 -3.13887 0.00000 0.00002 0.00002 0.00004 -3.13883 D93 3.12768 -0.00000 0.00031 -0.00073 -0.00042 3.12726 D94 -0.00964 -0.00000 0.00018 -0.00048 -0.00030 -0.00994 D95 -0.00156 -0.00000 0.00004 -0.00007 -0.00003 -0.00159 D96 -3.14141 0.00000 -0.00005 0.00017 0.00012 -3.14129 D97 3.13577 0.00000 0.00017 -0.00032 -0.00015 3.13563 D98 -0.00407 0.00000 0.00008 -0.00008 -0.00000 -0.00408 D99 0.00167 -0.00000 -0.00011 0.00013 0.00002 0.00169 D100 3.14124 0.00000 -0.00014 0.00032 0.00018 3.14142 D101 3.14151 -0.00001 -0.00002 -0.00010 -0.00012 3.14139 D102 -0.00210 0.00000 -0.00004 0.00008 0.00004 -0.00206 D103 0.00135 0.00000 -0.00001 0.00010 0.00009 0.00144 D104 3.13987 0.00001 -0.00018 0.00067 0.00049 3.14036 D105 -3.13822 -0.00000 0.00001 -0.00008 -0.00007 -3.13829 D106 0.00031 0.00001 -0.00016 0.00049 0.00033 0.00063 Item Value Threshold Converged? Maximum Force 0.001948 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.085317 0.000006 NO RMS Displacement 0.010865 0.000004 NO Predicted change in Energy=-7.783623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178761 5.332726 7.762223 2 9 0 -0.107488 7.426261 1.275990 3 9 0 2.990344 10.128193 4.850701 4 8 0 2.671796 5.904625 5.066983 5 1 0 1.722456 5.729488 5.007638 6 7 0 4.860129 6.184042 1.567386 7 7 0 4.829483 8.199415 2.592462 8 7 0 4.677689 7.204378 3.494653 9 7 0 1.860231 7.715554 8.775743 10 7 0 -0.058467 9.128083 15.995796 11 6 0 4.938753 7.536385 1.455777 12 6 0 4.687758 6.014325 2.866306 13 6 0 4.388104 7.492420 4.874752 14 6 0 2.878986 7.295090 5.166656 15 6 0 2.043849 8.088787 4.113908 16 6 0 1.284167 7.390191 3.172114 17 6 0 0.618582 8.108863 2.188213 18 6 0 0.641840 9.505653 2.151521 19 6 0 1.426446 10.192706 3.064569 20 6 0 2.123498 9.477073 4.003026 21 6 0 2.520117 7.825872 6.496703 22 6 0 2.175280 7.103670 7.622371 23 6 0 1.772446 5.492724 9.387964 24 6 0 1.641095 6.841757 9.763406 25 6 0 1.280126 7.315774 11.106040 26 6 0 1.238028 6.444716 12.203605 27 6 0 0.892475 6.914028 13.462180 28 6 0 0.585404 8.270667 13.635221 29 6 0 0.628116 9.151776 12.544754 30 6 0 0.974533 8.672127 11.291580 31 6 0 0.228913 8.759421 14.930961 32 1 0 5.088003 8.046799 0.513846 33 1 0 4.566943 5.079114 3.392127 34 1 0 1.242098 6.307650 3.150137 35 1 0 0.004264 10.010490 1.424514 36 1 0 2.528610 8.903650 6.619700 37 1 0 1.627006 4.615672 10.005409 38 1 0 1.486028 5.394726 12.088919 39 1 0 0.862959 6.238836 14.310781 40 1 0 0.389058 10.200653 12.685906 41 1 0 1.010088 9.343084 10.440076 42 1 0 4.682803 8.521497 5.067438 43 1 0 4.953689 6.817041 5.520944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.188953 0.000000 3 F 5.668521 5.447528 0.000000 4 O 2.799012 4.940792 4.241082 0.000000 5 H 2.820172 4.489202 4.580477 0.967182 0.000000 6 N 6.803711 5.128863 5.461921 4.136914 4.678349 7 N 6.478477 5.167644 3.493173 4.005612 4.646206 8 N 5.287710 5.279167 3.637951 2.860977 3.632881 9 N 2.608937 7.758989 4.743831 4.206304 4.261696 10 N 9.338182 14.817938 11.597784 11.716824 11.638803 11 C 7.228065 5.050643 4.694600 4.565363 5.121051 12 C 5.543432 5.245670 4.872673 2.986489 3.668712 13 C 4.228825 5.758977 2.983556 2.346009 3.198635 14 C 3.328386 4.906477 2.852840 1.409346 1.952935 15 C 4.574306 3.622288 2.365987 2.464393 2.543292 16 C 5.109066 2.352295 3.636668 2.779019 2.513797 17 C 6.419554 1.351027 4.097779 4.166734 3.850859 18 C 7.159289 2.377376 3.631612 5.058462 4.856393 19 C 6.800981 3.633894 2.374913 4.893689 4.876828 20 C 5.595554 4.076746 1.376202 3.767628 3.900573 21 C 2.816708 5.858313 2.868992 2.399644 2.692285 22 C 1.776461 6.752159 4.182609 2.866050 2.988353 23 C 1.683367 8.548500 6.599818 4.432761 4.387005 24 C 2.563395 8.685357 6.062656 4.898668 4.884781 25 C 3.990130 9.928120 7.068508 6.355965 6.316839 26 C 4.674118 11.053806 8.408556 7.299230 7.247632 27 C 6.053475 12.237873 9.428121 8.640845 8.577370 28 C 6.757395 12.407406 9.295264 9.130492 9.065631 29 C 6.313656 11.423816 8.107525 8.404622 8.349716 30 C 5.005810 10.150616 6.904241 7.020354 6.979000 31 C 8.181379 13.724020 10.540905 10.555359 10.482533 32 H 8.268546 5.287632 5.247922 5.581937 6.073797 33 H 4.986529 5.642468 5.486921 2.660488 3.335262 34 H 4.806158 2.566145 4.532641 2.425029 2.003828 35 H 8.171687 2.590904 4.546349 6.102576 5.841056 36 H 3.765535 6.138968 2.200468 3.380175 3.650196 37 H 2.418777 9.333308 7.669262 5.209706 5.121270 38 H 4.382239 11.116918 8.778409 7.139581 7.093130 39 H 6.740621 13.124691 10.447294 9.425040 9.356635 40 H 7.151392 11.752872 8.256050 9.039620 8.984712 41 H 4.961821 9.428874 5.981548 6.591995 6.563301 42 H 4.868301 6.206569 2.343685 3.300328 4.069711 43 H 3.863516 6.633724 3.907387 2.499124 3.447771 6 7 8 9 10 6 N 0.000000 7 N 2.261293 0.000000 8 N 2.188316 1.351698 0.000000 9 N 7.956465 6.876303 6.007436 0.000000 10 N 15.525430 14.296986 13.505939 7.603013 0.000000 11 C 1.359216 1.320455 2.082161 7.943003 15.456967 12 C 1.321254 2.206738 1.345789 6.768347 14.304042 13 C 3.587943 2.429713 1.439272 4.653779 12.088217 14 C 4.256067 3.353911 2.457470 3.773613 11.369202 15 C 4.247854 3.175971 2.846536 4.680355 12.111115 16 C 4.100909 3.682405 3.413875 5.642550 13.010371 17 C 4.699052 4.231230 4.359039 6.715053 13.861693 18 C 5.400766 4.408746 4.836108 6.969165 13.867117 19 C 5.486449 3.971996 4.436851 6.240350 13.059671 20 C 4.926007 3.308240 3.456512 5.094221 12.194641 21 C 5.698195 4.551461 3.748823 2.375214 9.928626 22 C 6.687075 5.791841 4.828069 1.343103 8.899557 23 C 8.436418 7.927830 6.789795 2.307270 7.760897 24 C 8.830035 7.964389 6.974931 1.336794 6.852626 25 C 10.251008 9.266054 8.336010 2.434467 5.383866 26 C 11.239072 10.409207 9.394371 3.708423 4.823076 27 C 12.560306 11.631982 10.666008 4.851977 3.496504 28 C 12.971504 11.830461 10.987033 5.054489 2.592691 29 C 12.133425 10.844657 10.104244 4.217380 3.518756 30 C 10.763289 9.526739 8.755554 2.833537 4.837833 31 C 14.375879 13.180190 12.369273 6.452718 1.162915 32 H 2.152146 2.100184 3.124618 8.876214 16.350722 33 H 2.153255 3.231821 2.130616 6.577265 14.022875 34 H 3.951017 4.093789 3.567366 5.831958 13.215796 35 H 6.183975 5.284585 5.831007 7.921611 14.598110 36 H 6.193394 4.691333 4.155957 2.550848 9.729055 37 H 9.171320 8.834639 7.641859 3.343013 7.686833 38 H 11.077465 10.451204 9.344675 4.062438 5.620241 39 H 13.355691 12.525820 11.509694 5.814799 3.469301 40 H 12.639032 11.207137 10.575876 4.861012 3.507999 41 H 10.174822 8.802318 8.140287 2.478226 5.661630 42 H 4.212541 2.500151 2.051458 4.729480 11.927975 43 H 4.005004 3.240738 2.081361 4.579359 11.839981 11 12 13 14 15 11 C 0.000000 12 C 2.090277 0.000000 13 C 3.463313 2.511655 0.000000 14 C 4.251057 3.194311 1.549705 0.000000 15 C 3.968788 3.584711 2.535758 1.560668 0.000000 16 C 4.040196 3.683877 3.541730 2.555521 1.397186 17 C 4.419058 4.626564 4.669774 3.826588 2.395849 18 C 4.777607 5.391636 5.050108 4.356885 2.797160 19 C 4.688342 5.304180 4.397695 3.863265 2.430797 20 C 4.263849 4.456252 3.134835 2.585700 1.394983 21 C 5.598619 4.600016 2.496255 1.476327 2.444108 22 C 6.771329 5.488111 3.549242 2.561714 3.646511 23 C 8.781893 7.162620 5.586549 4.721483 5.884630 24 C 8.965141 7.585300 5.645206 4.782049 5.799493 25 C 10.322877 9.011045 6.965606 6.150859 7.076067 26 C 11.419409 9.963484 8.045666 7.275612 8.294306 27 C 12.685164 11.290977 9.289664 8.538568 9.491886 28 C 12.954909 11.742653 9.581858 8.827732 9.634082 29 C 12.006519 10.954298 8.701718 7.934106 8.614721 30 C 10.665269 9.583172 7.363413 6.560325 7.280295 31 C 14.326863 13.151910 10.955889 10.222955 10.988739 32 H 1.081681 3.134520 4.451371 5.205139 4.714773 33 H 3.150536 1.079677 2.837993 3.302833 3.993132 34 H 4.248047 3.469751 3.778271 2.778631 2.178098 35 H 5.520087 6.323228 6.120693 5.444359 3.884031 36 H 5.860401 5.205581 2.914469 2.195806 2.679176 37 H 9.622600 7.892478 6.497921 5.671002 6.851720 38 H 11.382957 9.782206 8.053978 7.312280 8.436227 39 H 13.547946 12.068781 10.150701 9.423112 10.430389 40 H 12.406201 11.507767 9.183736 8.436892 8.982063 41 H 9.970767 9.053611 6.768218 5.957853 6.531640 42 H 3.752339 3.336303 1.087647 2.183501 2.839108 43 H 4.128348 2.786067 1.092514 2.158343 3.473363 16 17 18 19 20 16 C 0.000000 17 C 1.388364 0.000000 18 C 2.435031 1.397465 0.000000 19 C 2.808185 2.400634 1.386111 0.000000 20 C 2.397909 2.725861 2.371540 1.370662 0.000000 21 C 3.573553 4.717944 5.022967 4.310170 3.016984 22 C 4.547633 5.741410 6.168562 5.556659 4.328438 23 C 6.517330 7.746742 8.351526 7.886373 6.707893 24 C 6.623693 7.748202 8.126232 7.493287 6.352919 25 C 7.934276 8.977431 9.240476 8.541862 7.472302 26 C 9.080963 10.171587 10.524694 9.879520 8.787988 27 C 10.308521 11.340413 11.606478 10.915364 9.877256 28 C 10.523313 11.448199 11.550054 10.776840 9.828546 29 C 9.559287 10.408924 10.399266 9.570516 8.677736 30 C 8.225872 9.127719 9.184015 8.378550 7.422336 31 C 11.885236 12.765292 12.807868 12.012479 11.114146 32 H 4.686864 4.773163 4.957680 4.951576 4.796703 33 H 4.020709 5.120385 6.044815 6.009895 5.068103 34 H 1.083581 2.135050 3.403640 3.890369 3.398460 35 H 3.399739 2.139347 1.090827 2.178437 3.380002 36 H 3.965482 4.890600 4.887426 3.938958 2.709227 37 H 7.383049 8.621360 9.304086 8.906110 7.740046 38 H 9.139586 10.302571 10.787227 10.220717 9.080396 39 H 11.205933 12.268388 12.592402 11.934315 10.877726 40 H 9.960530 10.706531 10.560312 9.677105 8.883932 41 H 7.530749 8.352833 8.298324 7.435948 6.534007 42 H 4.052509 4.997809 5.079420 4.172323 2.931917 43 H 4.394416 5.618634 6.097022 5.465376 4.170110 21 22 23 24 25 21 C 0.000000 22 C 1.381165 0.000000 23 C 3.789721 2.423787 0.000000 24 C 3.523139 2.222158 1.406450 0.000000 25 C 4.800392 3.603088 2.552974 1.468896 0.000000 26 C 6.009998 4.722327 3.019889 2.504931 1.401843 27 C 7.211001 5.982050 4.403826 3.774464 2.421377 28 C 7.409413 6.328029 5.212027 4.259955 2.791275 29 C 6.474304 5.551425 4.966234 3.754759 2.421967 30 C 5.108407 4.167127 3.790650 2.475859 1.402679 31 C 8.789644 7.742438 6.616542 5.689932 4.221278 32 H 6.514402 7.739805 9.811534 9.944228 11.279579 33 H 4.623047 5.264393 6.627997 7.229156 8.678148 34 H 3.890737 4.637387 6.313151 6.646789 8.019611 35 H 6.068704 7.181667 9.324871 9.069576 10.130216 36 H 1.084807 2.090483 4.457521 3.862897 4.920093 37 H 4.838806 3.488497 1.082409 2.239245 2.936369 38 H 6.184876 4.831729 2.717866 2.743347 2.167688 39 H 8.143995 6.870586 5.061420 4.652701 3.406491 40 H 6.963277 6.198490 5.912257 4.625017 3.407713 41 H 4.486905 3.783135 4.063669 2.666962 2.150910 42 H 2.684009 3.850401 6.025827 5.841715 7.035389 43 H 2.809292 3.495384 5.179572 5.382600 6.703514 26 27 28 29 30 26 C 0.000000 27 C 1.386964 0.000000 28 C 2.410298 1.401679 0.000000 29 C 2.795809 2.432914 1.402603 0.000000 30 C 2.421276 2.794485 2.409407 1.385826 0.000000 31 C 3.716806 2.450125 1.430003 2.450977 3.716001 32 H 12.411263 13.658147 13.874221 12.878445 11.552975 33 H 9.517809 10.875411 11.443759 10.764363 9.392364 34 H 9.054507 10.335771 10.687454 9.834880 8.482066 35 H 11.420408 12.461235 12.347715 11.170780 10.004581 36 H 6.236342 7.311297 7.307137 6.227336 4.929019 37 H 2.885961 4.215595 5.255422 5.293609 4.305204 38 H 1.084960 2.132236 3.387213 3.880622 3.411559 39 H 2.150174 1.084840 2.159109 3.414560 3.879294 40 H 3.880777 3.414372 2.159768 1.084995 2.150190 41 H 3.400372 3.879079 3.396967 2.147597 1.084669 42 H 8.191727 9.349986 9.500448 8.529244 7.246648 43 H 7.655242 8.919983 9.329332 8.572951 7.250881 31 32 33 34 35 31 C 0.000000 32 H 15.230621 0.000000 33 H 12.864986 4.166913 0.000000 34 H 12.075825 4.976510 3.552810 0.000000 35 H 13.566125 5.525378 7.000573 4.268610 0.000000 36 H 8.624759 6.675788 5.403619 4.520199 5.881103 37 H 6.586834 10.669625 7.252138 7.071471 10.264946 38 H 4.580253 12.409272 9.231784 8.988590 11.714539 39 H 2.672075 14.542185 11.587987 11.167294 13.454315 40 H 2.672652 13.224153 11.404350 10.335088 11.269568 41 H 4.595535 10.809246 8.972527 7.900057 9.096014 42 H 10.825103 4.596164 3.830155 4.518364 6.113651 43 H 10.707230 5.157652 2.775216 4.433522 7.174654 36 37 38 39 40 36 H 0.000000 37 H 5.537388 0.000000 38 H 6.581176 2.228859 0.000000 39 H 8.308330 4.664189 2.457114 0.000000 40 H 6.561917 6.317404 4.965549 4.308224 0.000000 41 H 4.134524 4.787269 4.305198 4.963905 2.482912 42 H 2.682556 6.998352 8.324498 10.258710 8.904879 43 H 3.382633 6.001939 7.562139 9.712344 9.144472 41 42 43 41 H 0.000000 42 H 6.559656 0.000000 43 H 6.791962 1.784437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384410 0.0578792 0.0549999 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.9015006748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.8567694078 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.009663 -0.003807 0.000584 Rot= 1.000000 -0.000014 -0.000036 -0.000364 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2043 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2886 1242. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59141785 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 0.000487622 -0.000281888 -0.000246518 2 9 0.000075580 0.000095458 0.000216160 3 9 -0.000109417 0.000101852 0.000031485 4 8 -0.000133617 -0.000690469 0.000546932 5 1 0.000169422 0.000008954 0.000047933 6 7 0.000065491 -0.000658336 0.000167147 7 7 0.000129116 0.000810794 0.000268042 8 7 0.000005284 0.000122712 -0.000495654 9 7 0.000067351 0.000031791 -0.000082247 10 7 -0.000109344 0.001029264 -0.000307102 11 6 -0.000275843 -0.000436335 0.001118402 12 6 -0.000000244 -0.000024530 -0.000837238 13 6 0.000248993 0.000043969 -0.000094438 14 6 0.000178601 0.000742695 -0.000472488 15 6 -0.000172263 -0.000450717 -0.000093832 16 6 -0.000021023 0.000208258 0.000020513 17 6 -0.000063942 -0.000384085 -0.000221344 18 6 0.000053382 0.000567975 -0.000003264 19 6 0.000135454 -0.000690255 0.000114473 20 6 -0.000314317 0.000671920 -0.000034838 21 6 -0.000053558 0.000008081 0.000173833 22 6 -0.000318114 0.000274649 0.000027992 23 6 -0.000480563 0.000129538 -0.000014105 24 6 0.000400317 -0.000141047 -0.000130436 25 6 0.000053627 -0.000017553 0.000012925 26 6 -0.000073561 0.000048026 0.000158122 27 6 0.000034881 -0.000223520 0.000153628 28 6 -0.000154715 0.001339382 -0.000403736 29 6 0.000098910 -0.000189558 -0.000276684 30 6 -0.000080618 0.000264831 0.000070532 31 6 0.000235586 -0.002231697 0.000677502 32 1 -0.000030386 -0.000033059 0.000145564 33 1 0.000028843 0.000016398 -0.000089656 34 1 -0.000010646 0.000057008 -0.000159078 35 1 0.000029403 -0.000024344 0.000042851 36 1 -0.000013142 0.000023189 0.000007975 37 1 -0.000042171 0.000029898 -0.000011580 38 1 -0.000022829 0.000033670 0.000049729 39 1 0.000001575 -0.000001160 -0.000006937 40 1 0.000006355 0.000006104 -0.000025894 41 1 0.000003760 -0.000033052 0.000013997 42 1 -0.000009328 -0.000142585 0.000051795 43 1 -0.000019914 -0.000012226 -0.000110463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231697 RMS 0.000367939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369215 RMS 0.000254650 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.27D-05 DEPred=-7.78D-05 R= 2.92D-01 Trust test= 2.92D-01 RLast= 5.94D-02 DXMaxT set to 3.87D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00872 0.01137 0.01161 0.01211 Eigenvalues --- 0.01306 0.01428 0.01575 0.01684 0.01709 Eigenvalues --- 0.01778 0.01793 0.01826 0.02011 0.02021 Eigenvalues --- 0.02062 0.02065 0.02106 0.02124 0.02129 Eigenvalues --- 0.02133 0.02166 0.02166 0.02181 0.02186 Eigenvalues --- 0.02197 0.02200 0.02241 0.02262 0.02266 Eigenvalues --- 0.02340 0.02441 0.02493 0.02517 0.02660 Eigenvalues --- 0.02988 0.04500 0.05490 0.06681 0.06869 Eigenvalues --- 0.07120 0.07842 0.09175 0.12013 0.12711 Eigenvalues --- 0.15413 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16036 Eigenvalues --- 0.16183 0.17199 0.18837 0.21243 0.22047 Eigenvalues --- 0.22110 0.22994 0.23404 0.23464 0.23621 Eigenvalues --- 0.23734 0.23991 0.24321 0.24875 0.24944 Eigenvalues --- 0.24965 0.24996 0.24998 0.25489 0.25803 Eigenvalues --- 0.26939 0.27395 0.27919 0.31242 0.33749 Eigenvalues --- 0.34351 0.34396 0.34890 0.35002 0.35225 Eigenvalues --- 0.35279 0.35308 0.35356 0.35378 0.35533 Eigenvalues --- 0.35730 0.35778 0.35876 0.35954 0.37149 Eigenvalues --- 0.40210 0.40985 0.41542 0.42307 0.42589 Eigenvalues --- 0.43354 0.43581 0.44283 0.45319 0.45432 Eigenvalues --- 0.45865 0.46517 0.46610 0.46680 0.47940 Eigenvalues --- 0.48401 0.49344 0.51017 0.51646 0.52165 Eigenvalues --- 0.53323 0.53879 0.54197 0.55710 0.56490 Eigenvalues --- 0.59623 0.64217 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.98000931D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67311 0.23995 0.08694 Iteration 1 RMS(Cart)= 0.00805728 RMS(Int)= 0.00006596 Iteration 2 RMS(Cart)= 0.00007166 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35702 0.00016 -0.00072 0.00162 0.00090 3.35793 R2 3.18110 0.00010 -0.00084 0.00158 0.00074 3.18184 R3 2.55307 -0.00023 0.00060 -0.00129 -0.00069 2.55238 R4 2.60064 -0.00000 -0.00020 0.00073 0.00053 2.60118 R5 1.82771 -0.00017 -0.00048 0.00083 0.00035 1.82806 R6 2.66328 0.00063 -0.00044 0.00146 0.00102 2.66430 R7 2.56855 0.00017 0.00016 -0.00023 -0.00006 2.56848 R8 2.49681 -0.00091 -0.00001 -0.00047 -0.00047 2.49633 R9 2.55434 -0.00049 -0.00042 0.00057 0.00015 2.55449 R10 2.49530 -0.00015 -0.00002 -0.00004 -0.00007 2.49523 R11 2.54317 0.00041 -0.00015 0.00056 0.00041 2.54358 R12 2.71983 -0.00024 0.00027 -0.00077 -0.00050 2.71933 R13 2.53810 -0.00018 0.00016 -0.00041 -0.00025 2.53785 R14 2.52618 -0.00004 0.00025 -0.00073 -0.00047 2.52570 R15 2.19759 0.00007 0.00010 -0.00018 -0.00008 2.19751 R16 2.04408 -0.00015 -0.00016 0.00017 0.00001 2.04409 R17 2.04029 -0.00006 -0.00016 0.00025 0.00009 2.04039 R18 2.92852 0.00008 0.00001 0.00012 0.00012 2.92864 R19 2.05535 -0.00013 -0.00019 0.00026 0.00007 2.05542 R20 2.06455 -0.00007 -0.00016 0.00021 0.00005 2.06460 R21 2.94924 0.00035 0.00146 -0.00231 -0.00085 2.94838 R22 2.78985 -0.00011 -0.00059 0.00119 0.00060 2.79045 R23 2.64030 0.00008 -0.00003 0.00013 0.00010 2.64040 R24 2.63614 0.00040 0.00024 0.00010 0.00034 2.63647 R25 2.62363 0.00000 -0.00014 0.00027 0.00013 2.62376 R26 2.04767 -0.00005 -0.00014 0.00026 0.00011 2.04778 R27 2.64083 0.00019 0.00003 0.00004 0.00008 2.64090 R28 2.61937 -0.00030 0.00061 -0.00132 -0.00072 2.61866 R29 2.06136 -0.00006 0.00000 -0.00005 -0.00005 2.06132 R30 2.59018 -0.00045 0.00040 -0.00109 -0.00069 2.58949 R31 2.61002 -0.00035 0.00017 -0.00086 -0.00069 2.60933 R32 2.04999 0.00002 -0.00001 -0.00007 -0.00007 2.04992 R33 2.65780 -0.00006 0.00026 -0.00039 -0.00013 2.65767 R34 2.04546 -0.00003 -0.00000 -0.00003 -0.00003 2.04542 R35 2.77581 0.00012 0.00006 -0.00001 0.00005 2.77586 R36 2.64910 0.00012 0.00014 -0.00018 -0.00004 2.64906 R37 2.65068 0.00011 -0.00005 0.00025 0.00020 2.65088 R38 2.62098 -0.00015 0.00009 -0.00034 -0.00025 2.62073 R39 2.05028 -0.00004 -0.00020 0.00034 0.00014 2.05042 R40 2.64879 0.00004 -0.00000 0.00008 0.00008 2.64887 R41 2.05005 -0.00001 -0.00013 0.00024 0.00012 2.05017 R42 2.65054 0.00013 0.00009 -0.00007 0.00002 2.65056 R43 2.70231 -0.00011 -0.00011 0.00010 -0.00001 2.70231 R44 2.61883 -0.00014 0.00004 -0.00024 -0.00020 2.61863 R45 2.05034 0.00000 -0.00013 0.00027 0.00014 2.05048 R46 2.04973 -0.00003 -0.00007 0.00010 0.00003 2.04976 A1 1.55160 -0.00023 0.00015 -0.00074 -0.00059 1.55102 A2 1.90423 0.00004 0.00118 -0.00218 -0.00100 1.90324 A3 1.78859 -0.00056 -0.00122 0.00168 0.00046 1.78905 A4 1.78669 -0.00088 -0.00139 0.00161 0.00022 1.78691 A5 1.91610 0.00044 0.00084 -0.00104 -0.00020 1.91590 A6 2.11213 -0.00043 0.00004 -0.00075 -0.00071 2.11142 A7 2.24744 -0.00001 -0.00083 0.00176 0.00093 2.24837 A8 1.95533 -0.00017 -0.00014 -0.00015 -0.00030 1.95503 A9 2.00878 0.00089 0.00155 -0.00187 -0.00032 2.00845 A10 2.15193 -0.00041 -0.00074 0.00096 0.00022 2.15215 A11 2.12245 -0.00049 -0.00081 0.00089 0.00008 2.12253 A12 1.92452 0.00010 0.00021 -0.00038 -0.00017 1.92436 A13 2.22012 -0.00012 -0.00004 -0.00009 -0.00013 2.21999 A14 2.13854 0.00002 -0.00017 0.00047 0.00030 2.13884 A15 1.92951 -0.00007 0.00003 -0.00030 -0.00027 1.92924 A16 1.88043 0.00007 0.00007 0.00018 0.00025 1.88068 A17 1.91694 -0.00004 -0.00030 0.00035 0.00005 1.91699 A18 1.92939 0.00005 0.00068 -0.00126 -0.00058 1.92881 A19 1.89021 0.00002 -0.00008 0.00022 0.00014 1.89034 A20 1.91755 -0.00001 -0.00041 0.00082 0.00042 1.91797 A21 1.82913 -0.00023 -0.00042 0.00027 -0.00016 1.82897 A22 1.95560 0.00031 0.00064 -0.00043 0.00021 1.95581 A23 1.96350 -0.00024 0.00035 -0.00304 -0.00269 1.96082 A24 1.90634 0.00023 0.00026 0.00055 0.00081 1.90715 A25 1.93974 0.00013 -0.00069 0.00140 0.00072 1.94046 A26 1.87004 -0.00017 -0.00015 0.00132 0.00117 1.87120 A27 2.08445 0.00036 -0.00075 0.00136 0.00061 2.08506 A28 2.12844 -0.00014 0.00108 -0.00147 -0.00038 2.12805 A29 2.06584 -0.00021 -0.00021 -0.00013 -0.00034 2.06549 A30 2.07092 0.00011 0.00020 -0.00018 0.00003 2.07095 A31 2.13448 0.00009 -0.00031 0.00071 0.00041 2.13489 A32 2.07620 -0.00020 0.00022 -0.00082 -0.00059 2.07560 A33 2.06532 -0.00003 -0.00017 0.00020 0.00003 2.06535 A34 2.09003 0.00006 0.00043 -0.00084 -0.00040 2.08963 A35 2.12706 -0.00003 -0.00030 0.00072 0.00042 2.12748 A36 2.08008 -0.00017 0.00076 -0.00166 -0.00090 2.07918 A37 2.06048 0.00008 -0.00054 0.00117 0.00063 2.06111 A38 2.14179 0.00008 -0.00022 0.00050 0.00028 2.14207 A39 2.07154 0.00036 -0.00113 0.00230 0.00117 2.07271 A40 2.04638 0.00016 0.00025 -0.00007 0.00019 2.04657 A41 2.08867 -0.00011 -0.00094 0.00101 0.00008 2.08874 A42 2.14717 -0.00005 0.00063 -0.00089 -0.00026 2.14691 A43 2.22302 -0.00068 0.00011 -0.00211 -0.00200 2.22102 A44 2.04591 0.00035 0.00000 0.00109 0.00109 2.04700 A45 2.01424 0.00033 -0.00011 0.00103 0.00091 2.01515 A46 1.96819 0.00024 0.00011 0.00033 0.00044 1.96863 A47 2.19561 -0.00047 0.00001 -0.00105 -0.00105 2.19456 A48 2.11792 0.00022 -0.00014 0.00066 0.00053 2.11844 A49 1.95143 0.00008 0.00019 -0.00016 0.00003 1.95147 A50 2.10172 -0.00002 -0.00049 0.00095 0.00047 2.10218 A51 2.22986 -0.00006 0.00030 -0.00073 -0.00043 2.22943 A52 1.99811 0.00007 -0.00034 0.00080 0.00046 1.99857 A53 2.09980 -0.00002 0.00029 -0.00058 -0.00030 2.09950 A54 2.18521 -0.00005 0.00004 -0.00022 -0.00018 2.18503 A55 2.12059 -0.00000 -0.00024 0.00044 0.00020 2.12078 A56 2.07886 0.00001 0.00005 -0.00009 -0.00004 2.07882 A57 2.08373 -0.00001 0.00019 -0.00035 -0.00015 2.08358 A58 2.10331 0.00008 -0.00008 0.00023 0.00015 2.10346 A59 2.10797 0.00001 0.00021 -0.00031 -0.00010 2.10787 A60 2.07184 -0.00009 -0.00013 0.00008 -0.00005 2.07179 A61 2.08760 -0.00007 -0.00025 0.00036 0.00011 2.08771 A62 2.10134 0.00003 -0.00012 0.00025 0.00013 2.10147 A63 2.09423 0.00004 0.00037 -0.00060 -0.00024 2.09399 A64 2.10059 0.00003 0.00041 -0.00072 -0.00031 2.10029 A65 2.09126 -0.00053 -0.00033 -0.00004 -0.00037 2.09088 A66 2.09133 0.00050 -0.00008 0.00076 0.00068 2.09202 A67 2.08659 0.00004 -0.00027 0.00056 0.00029 2.08688 A68 2.09374 0.00001 0.00038 -0.00068 -0.00030 2.09344 A69 2.10285 -0.00005 -0.00011 0.00012 0.00001 2.10286 A70 2.10453 -0.00007 -0.00001 -0.00009 -0.00009 2.10444 A71 2.07964 0.00001 0.00033 -0.00061 -0.00028 2.07936 A72 2.09901 0.00005 -0.00033 0.00070 0.00037 2.09938 A73 3.11497 0.00237 0.01331 0.01802 0.03133 3.14630 A74 3.14048 0.00006 0.00081 -0.00092 -0.00011 3.14037 D1 -0.01258 0.00022 0.00073 0.00547 0.00620 -0.00638 D2 3.07098 0.00015 0.00039 0.00439 0.00477 3.07576 D3 0.00688 -0.00025 -0.00096 -0.00560 -0.00655 0.00033 D4 3.12982 -0.00007 0.00016 -0.00247 -0.00231 3.12751 D5 -2.88532 -0.00016 -0.00279 0.00447 0.00168 -2.88364 D6 -0.82016 0.00013 -0.00241 0.00507 0.00266 -0.81750 D7 1.28816 -0.00004 -0.00188 0.00429 0.00240 1.29056 D8 0.00237 0.00007 -0.00023 0.00223 0.00200 0.00437 D9 3.13526 0.00001 0.00035 -0.00065 -0.00030 3.13496 D10 -0.00992 -0.00005 0.00015 -0.00142 -0.00127 -0.01119 D11 3.13041 -0.00001 0.00084 -0.00190 -0.00106 3.12935 D12 -0.01184 0.00003 -0.00010 0.00103 0.00093 -0.01091 D13 -3.03298 0.00001 -0.00047 0.00111 0.00065 -3.03234 D14 0.00586 -0.00006 0.00020 -0.00205 -0.00184 0.00402 D15 -3.12720 -0.00000 -0.00037 0.00078 0.00042 -3.12678 D16 0.01439 0.00002 -0.00002 0.00027 0.00025 0.01464 D17 -3.12600 -0.00001 -0.00067 0.00072 0.00005 -3.12595 D18 3.02353 0.00001 0.00047 -0.00008 0.00040 3.02392 D19 -0.11687 -0.00003 -0.00017 0.00037 0.00020 -0.11667 D20 1.75618 0.00008 0.00128 -0.00157 -0.00029 1.75589 D21 -0.35385 0.00002 0.00038 0.00004 0.00042 -0.35343 D22 -2.44214 0.00002 0.00100 -0.00126 -0.00026 -2.44240 D23 -1.23989 0.00004 0.00069 -0.00120 -0.00051 -1.24040 D24 2.93326 -0.00002 -0.00021 0.00041 0.00020 2.93347 D25 0.84498 -0.00002 0.00041 -0.00089 -0.00048 0.84450 D26 0.01489 -0.00013 -0.00028 -0.00373 -0.00401 0.01088 D27 -3.07160 -0.00003 0.00004 -0.00264 -0.00259 -3.07419 D28 -0.00974 -0.00007 -0.00046 -0.00061 -0.00108 -0.01081 D29 -3.13941 0.00001 0.00033 0.00026 0.00059 -3.13882 D30 1.20316 0.00019 0.00040 0.00505 0.00545 1.20861 D31 -0.89510 -0.00016 -0.00025 0.00513 0.00488 -0.89022 D32 -2.95470 -0.00016 0.00019 0.00233 0.00251 -2.95218 D33 -2.99937 0.00026 0.00094 0.00428 0.00522 -2.99415 D34 1.18556 -0.00009 0.00029 0.00436 0.00465 1.19021 D35 -0.87404 -0.00009 0.00073 0.00155 0.00228 -0.87176 D36 -0.89777 0.00028 0.00080 0.00467 0.00547 -0.89230 D37 -2.99602 -0.00007 0.00015 0.00475 0.00489 -2.99113 D38 1.22756 -0.00007 0.00059 0.00194 0.00253 1.23009 D39 -0.06883 -0.00025 0.00116 -0.01053 -0.00938 -0.07820 D40 -3.10734 -0.00029 -0.00026 -0.00779 -0.00805 -3.11539 D41 1.94994 -0.00021 0.00117 -0.01012 -0.00895 1.94099 D42 -1.08858 -0.00026 -0.00025 -0.00737 -0.00762 -1.09619 D43 -2.23042 -0.00003 0.00040 -0.00735 -0.00695 -2.23737 D44 1.01425 -0.00007 -0.00101 -0.00461 -0.00562 1.00863 D45 0.13829 -0.00019 -0.00095 0.00024 -0.00071 0.13757 D46 -3.00887 -0.00018 -0.00101 0.00024 -0.00077 -3.00963 D47 -1.90671 0.00017 -0.00019 0.00094 0.00075 -1.90596 D48 1.22932 0.00018 -0.00025 0.00094 0.00069 1.23002 D49 2.29503 -0.00007 -0.00002 -0.00134 -0.00136 2.29367 D50 -0.85212 -0.00006 -0.00008 -0.00134 -0.00142 -0.85354 D51 -3.06773 0.00001 -0.00157 0.00322 0.00164 -3.06609 D52 0.01264 -0.00004 0.00100 -0.00230 -0.00131 0.01134 D53 -0.02552 0.00006 -0.00014 0.00049 0.00035 -0.02517 D54 3.05486 0.00000 0.00244 -0.00503 -0.00260 3.05226 D55 0.01741 -0.00005 0.00308 -0.00561 -0.00253 0.01487 D56 3.11158 -0.00000 0.00166 -0.00411 -0.00245 3.10913 D57 -3.02217 -0.00012 0.00171 -0.00298 -0.00127 -3.02344 D58 0.07201 -0.00008 0.00029 -0.00148 -0.00119 0.07082 D59 3.13466 0.00002 0.00083 -0.00134 -0.00051 3.13415 D60 -0.04934 -0.00000 -0.00031 0.00111 0.00080 -0.04854 D61 0.05221 0.00007 -0.00164 0.00394 0.00230 0.05451 D62 -3.13180 0.00004 -0.00277 0.00639 0.00361 -3.12819 D63 -3.10377 -0.00006 -0.00047 0.00059 0.00012 -3.10365 D64 0.08042 -0.00002 -0.00053 0.00048 -0.00005 0.08037 D65 0.08082 -0.00003 0.00069 -0.00191 -0.00122 0.07960 D66 -3.01818 0.00001 0.00063 -0.00202 -0.00139 -3.01957 D67 -0.03499 0.00001 -0.00056 0.00098 0.00041 -0.03458 D68 3.06193 -0.00003 -0.00051 0.00111 0.00060 3.06253 D69 3.05197 0.00009 -0.00135 0.00223 0.00088 3.05285 D70 -0.04110 0.00004 0.00007 0.00072 0.00079 -0.04031 D71 0.07034 0.00000 0.00132 -0.00278 -0.00146 0.06889 D72 -3.13391 -0.00007 0.00095 -0.00396 -0.00301 -3.13691 D73 -3.06578 -0.00001 0.00138 -0.00278 -0.00140 -3.06718 D74 0.01316 -0.00008 0.00101 -0.00396 -0.00295 0.01021 D75 -0.00005 0.00024 0.00104 0.00488 0.00592 0.00588 D76 3.12895 0.00016 0.00021 0.00396 0.00417 3.13312 D77 -3.12129 0.00004 -0.00017 0.00145 0.00129 -3.12000 D78 0.00771 -0.00004 -0.00100 0.00053 -0.00047 0.00724 D79 -2.97458 -0.00006 -0.00012 -0.00163 -0.00175 -2.97633 D80 0.16406 -0.00005 -0.00007 -0.00145 -0.00153 0.16253 D81 0.18029 0.00003 0.00076 -0.00067 0.00009 0.18038 D82 -2.96426 0.00004 0.00081 -0.00049 0.00032 -2.96394 D83 -3.13985 0.00000 -0.00011 0.00031 0.00019 -3.13966 D84 0.01471 0.00000 -0.00029 0.00064 0.00035 0.01506 D85 0.00471 -0.00001 -0.00016 0.00013 -0.00004 0.00467 D86 -3.12392 -0.00001 -0.00034 0.00046 0.00013 -3.12379 D87 3.13988 -0.00001 0.00009 -0.00031 -0.00022 3.13966 D88 0.00092 -0.00001 0.00029 -0.00070 -0.00041 0.00051 D89 -0.00461 0.00000 0.00014 -0.00013 0.00001 -0.00460 D90 3.13962 0.00000 0.00033 -0.00052 -0.00019 3.13943 D91 -0.00164 0.00001 0.00008 -0.00001 0.00007 -0.00156 D92 -3.13883 -0.00000 -0.00001 0.00001 0.00000 -3.13883 D93 3.12726 0.00001 0.00025 -0.00034 -0.00009 3.12717 D94 -0.00994 -0.00000 0.00017 -0.00032 -0.00015 -0.01010 D95 -0.00159 -0.00000 0.00003 -0.00011 -0.00008 -0.00167 D96 -3.14129 -0.00001 -0.00006 -0.00009 -0.00014 -3.14143 D97 3.13563 0.00000 0.00011 -0.00012 -0.00001 3.13561 D98 -0.00408 -0.00000 0.00003 -0.00010 -0.00007 -0.00415 D99 0.00169 0.00000 -0.00005 0.00010 0.00005 0.00174 D100 3.14142 -0.00000 -0.00011 0.00017 0.00006 3.14149 D101 3.14139 0.00001 0.00003 0.00008 0.00011 3.14150 D102 -0.00206 0.00001 -0.00003 0.00015 0.00012 -0.00194 D103 0.00144 -0.00000 -0.00003 0.00002 -0.00001 0.00142 D104 3.14036 -0.00000 -0.00023 0.00041 0.00018 3.14054 D105 -3.13829 0.00000 0.00003 -0.00005 -0.00002 -3.13831 D106 0.00063 0.00000 -0.00017 0.00034 0.00017 0.00081 Item Value Threshold Converged? Maximum Force 0.002369 0.000002 NO RMS Force 0.000255 0.000001 NO Maximum Displacement 0.047001 0.000006 NO RMS Displacement 0.008056 0.000004 NO Predicted change in Energy=-4.990725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177932 5.335793 7.759916 2 9 0 -0.091697 7.417406 1.265526 3 9 0 2.974914 10.131482 4.857596 4 8 0 2.670711 5.906219 5.074941 5 1 0 1.721044 5.732114 5.014794 6 7 0 4.855740 6.189151 1.566633 7 7 0 4.827459 8.202531 2.595046 8 7 0 4.675461 7.206060 3.495739 9 7 0 1.862744 7.717774 8.778241 10 7 0 -0.056546 9.152955 15.987926 11 6 0 4.934048 7.541633 1.456906 12 6 0 4.683963 6.016988 2.865055 13 6 0 4.387647 7.493010 4.876162 14 6 0 2.878374 7.297561 5.168873 15 6 0 2.042792 8.087266 4.114148 16 6 0 1.290621 7.385969 3.168265 17 6 0 0.626360 8.102406 2.181745 18 6 0 0.643940 9.499322 2.145149 19 6 0 1.420819 10.188399 3.062695 20 6 0 2.116105 9.476181 4.004523 21 6 0 2.519425 7.830288 6.498473 22 6 0 2.174965 7.107477 7.623414 23 6 0 1.764935 5.493678 9.384586 24 6 0 1.640503 6.842344 9.763425 25 6 0 1.281105 7.314548 11.107147 26 6 0 1.233693 6.440932 12.202434 27 6 0 0.889555 6.908540 13.461883 28 6 0 0.589072 8.266236 13.638489 29 6 0 0.637169 9.149860 12.550268 30 6 0 0.982145 8.672016 11.296123 31 6 0 0.233934 8.752612 14.935490 32 1 0 5.083067 8.053611 0.515779 33 1 0 4.562698 5.080704 3.388959 34 1 0 1.255365 6.303191 3.143270 35 1 0 0.008578 10.002064 1.414798 36 1 0 2.527671 8.908068 6.621132 37 1 0 1.614695 4.616103 10.000103 38 1 0 1.476640 5.389966 12.085177 39 1 0 0.855931 6.231287 14.308765 40 1 0 0.403247 10.199593 12.694184 41 1 0 1.022007 9.344892 10.446306 42 1 0 4.683351 8.521668 5.069753 43 1 0 4.952817 6.816102 5.521163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.187589 0.000000 3 F 5.661915 5.447318 0.000000 4 O 2.788783 4.942289 4.241771 0.000000 5 H 2.810963 4.492577 4.577263 0.967366 0.000000 6 N 6.801150 5.106506 5.468996 4.142780 4.682416 7 N 6.474108 5.155787 3.503129 4.009300 4.648436 8 N 5.283821 5.267286 3.647548 2.863999 3.634367 9 N 2.609629 7.768588 4.736493 4.201068 4.257518 10 N 9.341507 14.824386 11.577197 11.707795 11.630632 11 C 7.224254 5.030922 4.702150 4.570279 5.124092 12 C 5.541109 5.227485 4.880587 2.991496 3.671706 13 C 4.225218 5.753863 2.992941 2.346335 3.198554 14 C 3.324554 4.906303 2.852599 1.409886 1.952890 15 C 4.569518 3.622071 2.366513 2.464624 2.541934 16 C 5.106251 2.352065 3.637103 2.780237 2.515983 17 C 6.416971 1.350662 4.097930 4.168115 3.852633 18 C 7.156376 2.376820 3.631863 5.059829 4.856632 19 C 6.795947 3.632619 2.374894 4.893713 4.874351 20 C 5.590136 4.076156 1.376483 3.768024 3.898045 21 C 2.816090 5.862777 2.862768 2.398201 2.690919 22 C 1.776938 6.756963 4.175437 2.860681 2.983716 23 C 1.683759 8.547920 6.592944 4.423082 4.376512 24 C 2.563703 8.691691 6.055265 4.890760 4.877355 25 C 3.990455 9.937438 7.061232 6.348378 6.309866 26 C 4.674278 11.060113 8.402300 7.290548 7.238929 27 C 6.053584 12.246343 9.421774 8.632379 8.569053 28 C 6.757928 12.420715 9.288459 9.123446 9.059319 29 C 6.314153 11.440194 8.099743 8.398631 8.345007 30 C 5.006501 10.165631 6.896071 7.014555 6.974531 31 C 8.181849 13.738877 10.534619 10.548472 10.476408 32 H 8.264616 5.267358 5.254830 5.587192 6.077309 33 H 4.985725 5.624281 5.494389 2.665263 3.338064 34 H 4.806289 2.565535 4.533384 2.427374 2.011365 35 H 8.169499 2.590906 4.546290 6.104059 5.841659 36 H 3.765674 6.145378 2.192447 3.379683 3.649335 37 H 2.419426 9.330161 7.662569 5.199691 5.109804 38 H 4.382080 11.119129 8.772954 7.129918 7.082874 39 H 6.740699 13.131297 10.441561 9.416082 9.347486 40 H 7.152137 11.772840 8.248043 9.034784 8.981536 41 H 4.962432 9.446812 5.972123 6.587432 6.560651 42 H 4.864556 6.204242 2.356962 3.300199 4.069384 43 H 3.860482 6.627151 3.917163 2.497000 3.446127 6 7 8 9 10 6 N 0.000000 7 N 2.261002 0.000000 8 N 2.188162 1.351778 0.000000 9 N 7.956256 6.874332 6.006502 0.000000 10 N 15.520579 14.287269 13.499519 7.597563 0.000000 11 C 1.359183 1.320420 2.082382 7.941403 15.448395 12 C 1.321003 2.206829 1.346004 6.768879 14.300925 13 C 3.587777 2.429063 1.439009 4.653158 12.082117 14 C 4.256135 3.352982 2.457086 3.773012 11.362576 15 C 4.243271 3.174166 2.844275 4.682170 12.104938 16 C 4.087502 3.674858 3.405399 5.648828 13.010795 17 C 4.682581 4.222568 4.350314 6.722377 13.862923 18 C 5.388058 4.402943 4.830766 6.975479 13.864816 19 C 5.480043 3.970840 4.435602 6.242336 13.050530 20 C 4.924782 3.310628 3.458701 5.093581 12.183055 21 C 5.698661 4.549981 3.748941 2.375129 9.921431 22 C 6.686888 5.789590 4.826997 1.342971 8.895430 23 C 8.435469 7.925578 6.788367 2.307341 7.766093 24 C 8.829032 7.961938 6.973317 1.336545 6.852978 25 C 10.250168 9.263963 8.334684 2.434070 5.384334 26 C 11.238455 10.407703 9.393493 3.708250 4.832157 27 C 12.559662 11.630548 10.665160 4.851644 3.509045 28 C 12.971062 11.829016 10.986261 5.054212 2.592864 29 C 12.132699 10.842620 10.103002 4.216763 3.506956 30 C 10.762543 9.524474 8.754176 2.832977 4.829410 31 C 14.375631 13.179136 12.368787 6.452567 1.162873 32 H 2.152250 2.100206 3.124843 8.874207 16.340487 33 H 2.152998 3.232058 2.131022 6.579381 14.023360 34 H 3.932110 4.082633 3.554780 5.841478 13.222234 35 H 6.168982 5.277587 5.824753 7.929452 14.597989 36 H 6.193575 4.690008 4.156670 2.551872 9.719824 37 H 9.170729 8.832847 7.640872 3.342878 7.696109 38 H 11.076858 10.449933 9.343934 4.062461 5.634022 39 H 13.355231 12.524778 11.509150 5.814637 3.491180 40 H 12.638463 11.205111 10.574708 4.860470 3.486488 41 H 10.173732 8.799361 8.138349 2.477255 5.648864 42 H 4.212149 2.499358 2.051440 4.728103 11.919381 43 H 4.005097 3.240380 2.081187 4.579314 11.836710 11 12 13 14 15 11 C 0.000000 12 C 2.090447 0.000000 13 C 3.462980 2.512170 0.000000 14 C 4.250184 3.194933 1.549769 0.000000 15 C 3.964595 3.580792 2.536169 1.560218 0.000000 16 C 4.028342 3.671623 3.538353 2.555623 1.397237 17 C 4.404093 4.613028 4.666747 3.826523 2.395973 18 C 4.765633 5.382073 5.049660 4.356989 2.797792 19 C 4.682596 5.299797 4.399529 3.862305 2.430465 20 C 4.263055 4.456266 3.138889 2.585179 1.395162 21 C 5.597420 4.601631 2.497179 1.476643 2.445040 22 C 6.769553 5.488736 3.548520 2.560407 3.645875 23 C 8.779834 7.162322 5.585860 4.718683 5.880597 24 C 8.962962 7.584943 5.644068 4.780110 5.798793 25 C 10.320984 9.010837 6.964742 6.149362 7.076673 26 C 11.417991 9.963470 8.045405 7.273909 8.293698 27 C 12.683777 11.290933 9.289395 8.537022 9.492076 28 C 12.953564 11.742833 9.581515 8.826870 9.636307 29 C 12.004676 10.954213 8.700755 7.933410 8.618179 30 C 10.663277 9.583086 7.362295 6.559573 7.283383 31 C 14.325843 13.152255 10.955821 10.222380 10.991638 32 H 1.081688 3.134679 4.450935 5.204188 4.710909 33 H 3.150698 1.079726 2.839302 3.304466 3.989391 34 H 4.232052 3.451753 3.772238 2.779568 2.178432 35 H 5.505974 6.312155 6.119856 5.444552 3.884709 36 H 5.858926 5.207307 2.916645 2.196765 2.682124 37 H 9.620968 7.892515 6.497740 5.668146 6.846657 38 H 11.381717 9.782164 8.053984 7.310200 8.434054 39 H 13.546893 12.068896 10.150811 9.421509 10.429934 40 H 12.404407 11.507845 9.182728 8.436726 8.987049 41 H 9.968206 9.053190 6.766351 5.957261 6.536043 42 H 3.751796 3.336782 1.087683 2.183163 2.841555 43 H 4.128551 2.786714 1.092541 2.158523 3.473297 16 17 18 19 20 16 C 0.000000 17 C 1.388433 0.000000 18 C 2.435411 1.397506 0.000000 19 C 2.807438 2.399709 1.385733 0.000000 20 C 2.397861 2.725641 2.371724 1.370298 0.000000 21 C 3.577382 4.721428 5.025390 4.309547 3.015197 22 C 4.550601 5.744547 6.170603 5.555265 4.325574 23 C 6.515242 7.744852 8.349327 7.881949 6.702889 24 C 6.626770 7.752297 8.129624 7.492938 6.350452 25 C 7.939209 8.983998 9.246438 8.543521 7.471087 26 C 9.083641 10.175635 10.528558 9.879947 8.786189 27 C 10.312486 11.346193 11.612103 10.917088 9.876176 28 C 10.530557 11.457976 11.559428 10.781184 9.828992 29 C 9.568714 10.421302 10.410987 9.576362 8.678910 30 C 8.234752 9.139087 9.194516 8.383387 7.422935 31 C 11.893355 12.776337 12.818678 12.018047 11.115402 32 H 4.675903 4.758157 4.944773 4.945317 4.795614 33 H 4.008670 5.107132 6.035554 6.005530 5.068033 34 H 1.083640 2.134795 3.403724 3.889563 3.398602 35 H 3.400329 2.139758 1.090801 2.178235 3.380074 36 H 3.971066 4.896144 4.892080 3.940411 2.709018 37 H 7.379105 8.617298 9.299919 8.900320 7.734258 38 H 9.139472 10.303313 10.788157 10.219259 9.077611 39 H 11.208612 12.272669 12.596767 11.935322 10.876340 40 H 9.972314 10.721910 10.574991 9.685100 8.886361 41 H 7.541844 8.366796 8.311197 7.442330 6.535354 42 H 4.051676 4.997554 5.081924 4.177366 2.938803 43 H 4.390051 5.614670 6.096192 5.467308 4.174105 21 22 23 24 25 21 C 0.000000 22 C 1.380797 0.000000 23 C 3.789281 2.423674 0.000000 24 C 3.522563 2.221619 1.406380 0.000000 25 C 4.799928 3.602536 2.552818 1.468923 0.000000 26 C 6.009874 4.722044 3.019896 2.505073 1.401822 27 C 7.210768 5.981603 4.403689 3.774506 2.421350 28 C 7.409194 6.327631 5.212047 4.260176 2.791471 29 C 6.473669 5.550679 4.965991 3.754704 2.421904 30 C 5.107757 4.166460 3.790589 2.475944 1.402785 31 C 8.789620 7.742127 6.616431 5.690151 4.221470 32 H 6.512661 7.737616 9.809128 9.941698 11.277332 33 H 4.626473 5.266848 6.629145 7.230243 8.679248 34 H 3.897083 4.643730 6.314190 6.653230 8.027880 35 H 6.071632 7.184621 9.323511 9.074501 10.138230 36 H 1.084769 2.090717 4.458307 3.863714 4.921135 37 H 4.838484 3.488480 1.082391 2.238935 2.935717 38 H 6.184968 4.831649 2.717915 2.743499 2.167670 39 H 8.143997 6.870333 5.061413 4.652855 3.406550 40 H 6.962662 6.197812 5.912130 4.625070 3.407757 41 H 4.485720 3.782071 4.063378 2.666760 2.150846 42 H 2.683621 3.848782 6.025251 5.840343 7.034383 43 H 2.811601 3.495829 5.180485 5.382276 6.703218 26 27 28 29 30 26 C 0.000000 27 C 1.386832 0.000000 28 C 2.410297 1.401720 0.000000 29 C 2.795554 2.432746 1.402615 0.000000 30 C 2.421242 2.794447 2.409532 1.385721 0.000000 31 C 3.716582 2.449890 1.429999 2.451467 3.716357 32 H 12.409525 13.656440 13.872517 12.876207 11.550576 33 H 9.518919 10.876432 11.445095 10.765565 9.393675 34 H 9.060237 10.342826 10.697996 9.847706 8.494409 35 H 11.426095 12.469092 12.359964 11.185708 10.017856 36 H 6.237954 7.312825 7.308449 6.227931 4.929494 37 H 2.885381 4.214857 5.254829 5.292811 4.304673 38 H 1.085035 2.132149 3.387254 3.880442 3.411596 39 H 2.150183 1.084902 2.159051 3.414416 3.879317 40 H 3.880592 3.414218 2.159656 1.085067 2.150161 41 H 3.400262 3.879053 3.397199 2.147741 1.084684 42 H 8.191748 9.350022 9.500085 8.527855 7.244944 43 H 7.655848 8.920408 9.329316 8.572022 7.249883 31 32 33 34 35 31 C 0.000000 32 H 15.229274 0.000000 33 H 12.866371 4.167028 0.000000 34 H 12.087161 4.961751 3.534584 0.000000 35 H 13.580171 5.509550 6.989785 4.268929 0.000000 36 H 8.626353 6.673491 5.407124 4.527656 5.886304 37 H 6.585989 10.667636 7.253537 7.070470 10.261367 38 H 4.579956 12.407751 9.232746 8.991143 11.716810 39 H 2.671469 14.540839 11.589052 11.172869 13.460726 40 H 2.673177 13.221933 11.405756 10.350267 11.288017 41 H 4.596153 10.806248 8.973625 7.914591 9.111918 42 H 10.825129 4.595381 3.831430 4.514871 6.115862 43 H 10.707356 5.157738 2.776706 4.425901 7.173429 36 37 38 39 40 36 H 0.000000 37 H 5.538224 0.000000 38 H 6.583122 2.228330 0.000000 39 H 8.310209 4.663594 2.457122 0.000000 40 H 6.562254 6.316727 4.965439 4.308044 0.000000 41 H 4.133981 4.786629 4.305117 4.963940 2.483210 42 H 2.683847 6.998459 8.325066 10.259353 8.903183 43 H 3.386381 6.003661 7.563329 9.713312 9.143239 41 42 43 41 H 0.000000 42 H 6.556712 0.000000 43 H 6.789925 1.784751 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392604 0.0578697 0.0550056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3958410685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3510926633 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.010991 -0.006503 0.004688 Rot= 1.000000 0.000162 -0.000009 -0.000401 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2869 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3130 3050. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59146113 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000123459 -0.000185532 0.000145610 2 9 -0.000086532 -0.000105396 0.000045883 3 9 -0.000019169 -0.000010032 -0.000186526 4 8 -0.000223430 -0.000442990 0.000060974 5 1 0.000276557 -0.000002541 -0.000063075 6 7 -0.000157402 -0.000730389 -0.000157368 7 7 -0.000083240 0.000821883 0.000303624 8 7 0.000180858 0.000148725 -0.000789993 9 7 -0.000097088 0.000108915 -0.000224932 10 7 0.000021893 -0.000106107 0.000204909 11 6 0.000031382 -0.000480641 0.001255823 12 6 0.000031879 0.000103242 -0.000543798 13 6 0.000012242 0.000107873 -0.000009391 14 6 -0.000067664 0.000453551 -0.000021328 15 6 -0.000098971 -0.000148322 -0.000153927 16 6 0.000092038 0.000158932 -0.000076420 17 6 0.000056539 -0.000215798 -0.000203675 18 6 0.000026716 0.000323274 0.000008372 19 6 0.000134000 -0.000215798 0.000175318 20 6 -0.000186281 0.000389438 0.000160635 21 6 0.000158453 -0.000032909 -0.000064292 22 6 0.000145817 0.000069703 0.000095014 23 6 0.000085760 0.000086533 -0.000060879 24 6 0.000040312 -0.000191085 0.000114350 25 6 -0.000016266 0.000020800 0.000058390 26 6 0.000017947 -0.000151826 0.000028944 27 6 0.000013600 -0.000108341 0.000092783 28 6 0.000040515 -0.000178620 0.000132242 29 6 -0.000019437 0.000192892 -0.000034345 30 6 -0.000022324 0.000080192 0.000066111 31 6 -0.000042166 0.000230446 -0.000416359 32 1 -0.000051681 -0.000047742 0.000148822 33 1 0.000046940 0.000053632 -0.000068862 34 1 -0.000027511 0.000057005 0.000011374 35 1 0.000007755 -0.000049978 0.000035941 36 1 -0.000038124 -0.000013246 0.000001333 37 1 -0.000007201 0.000004044 -0.000021778 38 1 -0.000035161 0.000077883 0.000036462 39 1 0.000011022 -0.000002017 -0.000060113 40 1 0.000015239 -0.000030087 -0.000036531 41 1 -0.000023886 -0.000000874 0.000058399 42 1 0.000025928 -0.000091824 0.000021664 43 1 -0.000046400 0.000053133 -0.000069385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255823 RMS 0.000218454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973492 RMS 0.000159863 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= -4.33D-05 DEPred=-4.99D-05 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 6.5101D-01 1.2950D-01 Trust test= 8.67D-01 RLast= 4.32D-02 DXMaxT set to 3.87D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00255 0.00786 0.01129 0.01161 0.01205 Eigenvalues --- 0.01335 0.01446 0.01575 0.01685 0.01709 Eigenvalues --- 0.01784 0.01794 0.01833 0.02017 0.02021 Eigenvalues --- 0.02062 0.02065 0.02103 0.02124 0.02132 Eigenvalues --- 0.02163 0.02166 0.02167 0.02174 0.02191 Eigenvalues --- 0.02197 0.02200 0.02242 0.02256 0.02287 Eigenvalues --- 0.02330 0.02444 0.02495 0.02518 0.02701 Eigenvalues --- 0.03237 0.04625 0.05497 0.06625 0.07048 Eigenvalues --- 0.07794 0.08408 0.09168 0.11730 0.12637 Eigenvalues --- 0.15652 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16015 0.16076 Eigenvalues --- 0.16157 0.17324 0.18953 0.21965 0.22061 Eigenvalues --- 0.22578 0.23002 0.23437 0.23523 0.23611 Eigenvalues --- 0.23744 0.24036 0.24395 0.24937 0.24959 Eigenvalues --- 0.24995 0.24996 0.25359 0.25493 0.25893 Eigenvalues --- 0.26883 0.27912 0.29519 0.31738 0.33922 Eigenvalues --- 0.34328 0.34391 0.34898 0.35000 0.35242 Eigenvalues --- 0.35280 0.35308 0.35372 0.35412 0.35542 Eigenvalues --- 0.35730 0.35790 0.35920 0.36118 0.37021 Eigenvalues --- 0.40102 0.41025 0.41544 0.42188 0.42325 Eigenvalues --- 0.43217 0.43411 0.44258 0.45332 0.45390 Eigenvalues --- 0.46300 0.46522 0.46670 0.46965 0.47879 Eigenvalues --- 0.48526 0.49245 0.50937 0.51571 0.52185 Eigenvalues --- 0.53677 0.53883 0.54141 0.55644 0.56484 Eigenvalues --- 0.59784 0.65110 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.01948063D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07048 0.05005 -0.01499 -0.10555 Iteration 1 RMS(Cart)= 0.00603934 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35793 0.00017 0.00056 0.00011 0.00067 3.35860 R2 3.18184 -0.00007 0.00067 -0.00039 0.00027 3.18212 R3 2.55238 0.00007 -0.00045 0.00024 -0.00021 2.55217 R4 2.60118 -0.00013 0.00008 -0.00053 -0.00046 2.60072 R5 1.82806 -0.00027 0.00036 -0.00061 -0.00024 1.82782 R6 2.66430 0.00043 0.00031 0.00068 0.00098 2.66528 R7 2.56848 0.00019 -0.00012 0.00034 0.00022 2.56871 R8 2.49633 -0.00073 -0.00002 -0.00080 -0.00081 2.49552 R9 2.55449 -0.00058 0.00028 -0.00082 -0.00054 2.55395 R10 2.49523 -0.00011 0.00002 -0.00018 -0.00016 2.49507 R11 2.54358 0.00026 0.00012 0.00027 0.00039 2.54397 R12 2.71933 -0.00012 -0.00019 -0.00009 -0.00029 2.71904 R13 2.53785 0.00002 -0.00011 -0.00008 -0.00019 2.53766 R14 2.52570 0.00022 -0.00013 0.00047 0.00034 2.52605 R15 2.19751 0.00014 -0.00007 0.00014 0.00006 2.19757 R16 2.04409 -0.00016 0.00011 -0.00038 -0.00027 2.04383 R17 2.04039 -0.00008 0.00013 -0.00025 -0.00013 2.04026 R18 2.92864 -0.00003 -0.00002 -0.00010 -0.00012 2.92852 R19 2.05542 -0.00008 0.00015 -0.00026 -0.00010 2.05532 R20 2.06460 -0.00010 0.00012 -0.00030 -0.00018 2.06442 R21 2.94838 0.00027 -0.00109 0.00193 0.00084 2.94922 R22 2.79045 0.00003 0.00047 -0.00041 0.00006 2.79051 R23 2.64040 -0.00001 0.00002 -0.00007 -0.00005 2.64035 R24 2.63647 0.00021 -0.00021 0.00070 0.00048 2.63696 R25 2.62376 -0.00003 0.00010 -0.00009 0.00001 2.62377 R26 2.04778 -0.00006 0.00011 -0.00018 -0.00007 2.04771 R27 2.64090 0.00021 -0.00002 0.00052 0.00050 2.64140 R28 2.61866 0.00001 -0.00047 0.00003 -0.00044 2.61822 R29 2.06132 -0.00005 -0.00001 -0.00013 -0.00013 2.06118 R30 2.58949 -0.00022 -0.00030 -0.00028 -0.00058 2.58891 R31 2.60933 0.00018 -0.00002 0.00025 0.00023 2.60956 R32 2.04992 -0.00001 0.00001 -0.00007 -0.00007 2.04985 R33 2.65767 -0.00005 -0.00024 -0.00011 -0.00035 2.65732 R34 2.04542 -0.00001 0.00000 -0.00006 -0.00005 2.04537 R35 2.77586 0.00014 -0.00004 0.00032 0.00028 2.77614 R36 2.64906 0.00009 -0.00010 0.00024 0.00015 2.64921 R37 2.65088 0.00011 0.00001 0.00021 0.00022 2.65110 R38 2.62073 -0.00003 -0.00006 -0.00007 -0.00012 2.62061 R39 2.05042 -0.00009 0.00015 -0.00028 -0.00013 2.05029 R40 2.64887 0.00008 -0.00002 0.00018 0.00017 2.64903 R41 2.05017 -0.00005 0.00009 -0.00015 -0.00006 2.05011 R42 2.65056 0.00007 -0.00006 0.00017 0.00011 2.65067 R43 2.70231 -0.00014 0.00008 -0.00034 -0.00026 2.70205 R44 2.61863 -0.00009 -0.00001 -0.00017 -0.00018 2.61845 R45 2.05048 -0.00004 0.00010 -0.00013 -0.00003 2.05045 R46 2.04976 -0.00005 0.00006 -0.00014 -0.00009 2.04967 A1 1.55102 0.00003 -0.00005 -0.00014 -0.00020 1.55081 A2 1.90324 0.00010 -0.00090 0.00110 0.00020 1.90343 A3 1.78905 -0.00071 0.00083 -0.00249 -0.00167 1.78738 A4 1.78691 -0.00093 0.00095 -0.00315 -0.00219 1.78472 A5 1.91590 0.00051 -0.00060 0.00171 0.00111 1.91702 A6 2.11142 -0.00031 -0.00000 -0.00089 -0.00089 2.11053 A7 2.24837 -0.00021 0.00055 -0.00086 -0.00032 2.24805 A8 1.95503 0.00003 0.00019 -0.00021 -0.00002 1.95501 A9 2.00845 0.00097 -0.00105 0.00348 0.00243 2.01088 A10 2.15215 -0.00046 0.00050 -0.00158 -0.00108 2.15107 A11 2.12253 -0.00052 0.00056 -0.00188 -0.00132 2.12121 A12 1.92436 0.00015 -0.00012 0.00045 0.00032 1.92468 A13 2.21999 -0.00011 0.00001 -0.00032 -0.00031 2.21968 A14 2.13884 -0.00004 0.00012 -0.00013 -0.00001 2.13883 A15 1.92924 -0.00007 0.00002 -0.00019 -0.00017 1.92907 A16 1.88068 0.00005 0.00002 0.00072 0.00073 1.88142 A17 1.91699 -0.00002 0.00013 -0.00068 -0.00055 1.91645 A18 1.92881 0.00007 -0.00042 0.00100 0.00058 1.92939 A19 1.89034 -0.00001 -0.00004 -0.00044 -0.00049 1.88986 A20 1.91797 -0.00003 0.00030 -0.00041 -0.00012 1.91785 A21 1.82897 -0.00014 0.00025 -0.00128 -0.00103 1.82794 A22 1.95581 0.00005 -0.00063 0.00093 0.00030 1.95611 A23 1.96082 0.00006 0.00005 -0.00045 -0.00040 1.96042 A24 1.90715 0.00009 -0.00024 0.00064 0.00040 1.90755 A25 1.94046 -0.00008 0.00052 -0.00065 -0.00013 1.94033 A26 1.87120 0.00001 0.00004 0.00079 0.00084 1.87204 A27 2.08506 0.00004 0.00053 -0.00063 -0.00010 2.08497 A28 2.12805 0.00003 -0.00083 0.00097 0.00013 2.12818 A29 2.06549 -0.00007 0.00021 -0.00028 -0.00007 2.06542 A30 2.07095 0.00014 -0.00013 0.00071 0.00057 2.07153 A31 2.13489 -0.00006 0.00020 -0.00044 -0.00025 2.13464 A32 2.07560 -0.00008 -0.00015 -0.00015 -0.00031 2.07529 A33 2.06535 -0.00005 0.00014 -0.00024 -0.00010 2.06525 A34 2.08963 0.00018 -0.00030 0.00072 0.00042 2.09005 A35 2.12748 -0.00013 0.00018 -0.00056 -0.00038 2.12710 A36 2.07918 -0.00003 -0.00059 -0.00008 -0.00067 2.07851 A37 2.06111 -0.00002 0.00041 -0.00014 0.00027 2.06138 A38 2.14207 0.00005 0.00018 0.00021 0.00038 2.14245 A39 2.07271 0.00013 0.00094 0.00052 0.00147 2.07417 A40 2.04657 0.00012 -0.00017 0.00093 0.00076 2.04733 A41 2.08874 -0.00008 0.00079 -0.00076 0.00002 2.08877 A42 2.14691 -0.00004 -0.00058 -0.00034 -0.00093 2.14598 A43 2.22102 0.00027 0.00026 0.00018 0.00044 2.22146 A44 2.04700 -0.00012 -0.00018 0.00017 -0.00001 2.04699 A45 2.01515 -0.00015 -0.00008 -0.00036 -0.00043 2.01472 A46 1.96863 -0.00007 -0.00019 0.00019 -0.00000 1.96863 A47 2.19456 0.00021 0.00020 0.00011 0.00031 2.19487 A48 2.11844 -0.00013 0.00002 -0.00032 -0.00030 2.11815 A49 1.95147 0.00007 -0.00017 0.00034 0.00016 1.95163 A50 2.10218 -0.00005 0.00037 -0.00049 -0.00012 2.10206 A51 2.22943 -0.00002 -0.00021 0.00016 -0.00005 2.22938 A52 1.99857 -0.00006 0.00023 -0.00019 0.00004 1.99861 A53 2.09950 0.00008 -0.00020 0.00022 0.00002 2.09952 A54 2.18503 -0.00003 -0.00002 -0.00005 -0.00006 2.18496 A55 2.12078 -0.00005 0.00019 -0.00030 -0.00011 2.12067 A56 2.07882 0.00004 -0.00003 0.00016 0.00013 2.07895 A57 2.08358 0.00001 -0.00016 0.00014 -0.00001 2.08356 A58 2.10346 -0.00002 0.00009 -0.00008 0.00001 2.10347 A59 2.10787 0.00004 -0.00017 0.00027 0.00010 2.10797 A60 2.07179 -0.00002 0.00008 -0.00019 -0.00011 2.07167 A61 2.08771 -0.00005 0.00016 -0.00027 -0.00010 2.08761 A62 2.10147 -0.00002 0.00011 -0.00020 -0.00008 2.10139 A63 2.09399 0.00006 -0.00028 0.00046 0.00019 2.09418 A64 2.10029 0.00009 -0.00032 0.00049 0.00017 2.10046 A65 2.09088 0.00003 0.00011 -0.00017 -0.00006 2.09082 A66 2.09202 -0.00012 0.00020 -0.00032 -0.00012 2.09190 A67 2.08688 -0.00007 0.00023 -0.00036 -0.00013 2.08675 A68 2.09344 0.00007 -0.00029 0.00048 0.00019 2.09363 A69 2.10286 -0.00000 0.00007 -0.00012 -0.00005 2.10281 A70 2.10444 0.00003 -0.00001 0.00008 0.00007 2.10451 A71 2.07936 0.00003 -0.00025 0.00032 0.00006 2.07943 A72 2.09938 -0.00006 0.00027 -0.00040 -0.00013 2.09925 A73 3.14630 -0.00039 -0.00036 -0.00462 -0.00498 3.14132 A74 3.14037 0.00007 0.00007 0.00268 0.00275 3.14311 D1 -0.00638 -0.00006 -0.00180 0.00050 -0.00130 -0.00768 D2 3.07576 -0.00004 -0.00119 0.00011 -0.00108 3.07467 D3 0.00033 0.00004 0.00200 -0.00129 0.00071 0.00104 D4 3.12751 0.00001 0.00023 -0.00019 0.00004 3.12755 D5 -2.88364 -0.00002 0.00243 -0.00065 0.00178 -2.88186 D6 -0.81750 0.00003 0.00197 -0.00018 0.00179 -0.81571 D7 1.29056 0.00013 0.00161 0.00120 0.00281 1.29337 D8 0.00437 -0.00008 -0.00043 -0.00134 -0.00177 0.00261 D9 3.13496 0.00003 -0.00022 0.00070 0.00048 3.13544 D10 -0.01119 0.00005 0.00029 0.00081 0.00110 -0.01009 D11 3.12935 0.00004 -0.00048 0.00138 0.00089 3.13024 D12 -0.01091 -0.00004 -0.00017 -0.00069 -0.00085 -0.01176 D13 -3.03234 -0.00001 0.00025 -0.00031 -0.00007 -3.03240 D14 0.00402 0.00008 0.00038 0.00127 0.00165 0.00566 D15 -3.12678 -0.00003 0.00017 -0.00073 -0.00055 -3.12733 D16 0.01464 0.00000 -0.00009 -0.00007 -0.00016 0.01448 D17 -3.12595 0.00001 0.00063 -0.00060 0.00004 -3.12592 D18 3.02392 -0.00004 -0.00061 -0.00046 -0.00107 3.02286 D19 -0.11667 -0.00003 0.00012 -0.00099 -0.00087 -0.11754 D20 1.75589 0.00008 -0.00077 0.00198 0.00121 1.75710 D21 -0.35343 -0.00000 -0.00029 0.00042 0.00014 -0.35329 D22 -2.44240 0.00001 -0.00073 0.00088 0.00015 -2.44225 D23 -1.24040 0.00007 -0.00018 0.00224 0.00207 -1.23833 D24 2.93347 -0.00002 0.00031 0.00068 0.00100 2.93446 D25 0.84450 -0.00000 -0.00013 0.00114 0.00101 0.84551 D26 0.01088 0.00006 0.00106 0.00048 0.00154 0.01242 D27 -3.07419 0.00003 0.00047 0.00084 0.00131 -3.07288 D28 -0.01081 -0.00004 0.00049 -0.00150 -0.00101 -0.01183 D29 -3.13882 -0.00003 -0.00045 -0.00034 -0.00079 -3.13961 D30 1.20861 -0.00003 -0.00253 -0.00136 -0.00389 1.20472 D31 -0.89022 -0.00007 -0.00181 -0.00205 -0.00386 -0.89408 D32 -2.95218 -0.00009 -0.00203 -0.00304 -0.00507 -2.95726 D33 -2.99415 0.00004 -0.00277 0.00005 -0.00271 -2.99686 D34 1.19021 0.00000 -0.00205 -0.00064 -0.00269 1.18752 D35 -0.87176 -0.00002 -0.00227 -0.00163 -0.00390 -0.87565 D36 -0.89230 0.00004 -0.00268 -0.00013 -0.00281 -0.89511 D37 -2.99113 0.00001 -0.00196 -0.00083 -0.00278 -2.99391 D38 1.23009 -0.00001 -0.00218 -0.00181 -0.00399 1.22610 D39 -0.07820 0.00003 -0.00098 -0.00408 -0.00506 -0.08326 D40 -3.11539 0.00003 0.00003 -0.00469 -0.00467 -3.12005 D41 1.94099 -0.00005 -0.00119 -0.00472 -0.00591 1.93509 D42 -1.09619 -0.00005 -0.00018 -0.00533 -0.00551 -1.10170 D43 -2.23737 -0.00009 -0.00067 -0.00467 -0.00533 -2.24271 D44 1.00863 -0.00009 0.00034 -0.00528 -0.00494 1.00369 D45 0.13757 -0.00006 0.00107 0.00049 0.00155 0.13913 D46 -3.00963 -0.00007 0.00110 -0.00026 0.00084 -3.00879 D47 -1.90596 0.00013 0.00037 0.00282 0.00319 -1.90277 D48 1.23002 0.00011 0.00041 0.00207 0.00248 1.23250 D49 2.29367 0.00006 0.00034 0.00192 0.00226 2.29593 D50 -0.85354 0.00004 0.00037 0.00117 0.00155 -0.85199 D51 -3.06609 -0.00000 0.00116 -0.00093 0.00024 -3.06586 D52 0.01134 0.00003 -0.00068 0.00123 0.00055 0.01189 D53 -0.02517 0.00001 0.00013 -0.00026 -0.00013 -0.02530 D54 3.05226 0.00004 -0.00171 0.00190 0.00018 3.05244 D55 0.01487 0.00009 -0.00202 0.00476 0.00274 0.01761 D56 3.10913 -0.00000 -0.00117 0.00052 -0.00065 3.10848 D57 -3.02344 0.00008 -0.00104 0.00417 0.00313 -3.02031 D58 0.07082 -0.00001 -0.00018 -0.00007 -0.00025 0.07056 D59 3.13415 0.00006 -0.00046 0.00209 0.00162 3.13577 D60 -0.04854 -0.00000 0.00014 -0.00011 0.00003 -0.04851 D61 0.05451 0.00004 0.00130 0.00001 0.00132 0.05582 D62 -3.12819 -0.00003 0.00191 -0.00219 -0.00027 -3.12846 D63 -3.10365 -0.00006 0.00019 -0.00144 -0.00125 -3.10490 D64 0.08037 -0.00004 0.00036 -0.00117 -0.00080 0.07957 D65 0.07960 0.00001 -0.00044 0.00081 0.00038 0.07998 D66 -3.01957 0.00003 -0.00026 0.00109 0.00082 -3.01874 D67 -0.03458 -0.00002 0.00040 -0.00113 -0.00073 -0.03530 D68 3.06253 -0.00004 0.00022 -0.00142 -0.00120 3.06132 D69 3.05285 -0.00008 0.00076 -0.00353 -0.00277 3.05008 D70 -0.04031 0.00002 -0.00009 0.00076 0.00068 -0.03963 D71 0.06889 -0.00002 -0.00100 0.00021 -0.00079 0.06810 D72 -3.13691 0.00000 -0.00035 -0.00019 -0.00054 -3.13746 D73 -3.06718 -0.00000 -0.00104 0.00095 -0.00009 -3.06727 D74 0.01021 0.00002 -0.00039 0.00054 0.00016 0.01036 D75 0.00588 -0.00001 -0.00190 0.00190 0.00000 0.00588 D76 3.13312 -0.00002 -0.00091 0.00067 -0.00023 3.13288 D77 -3.12000 0.00002 0.00003 0.00071 0.00073 -3.11927 D78 0.00724 0.00001 0.00102 -0.00053 0.00049 0.00773 D79 -2.97633 -0.00001 0.00032 -0.00107 -0.00075 -2.97708 D80 0.16253 -0.00001 0.00026 -0.00095 -0.00069 0.16184 D81 0.18038 -0.00001 -0.00073 0.00023 -0.00050 0.17988 D82 -2.96394 -0.00001 -0.00079 0.00035 -0.00044 -2.96438 D83 -3.13966 -0.00000 0.00008 -0.00013 -0.00005 -3.13971 D84 0.01506 -0.00001 0.00021 -0.00030 -0.00010 0.01497 D85 0.00467 -0.00000 0.00014 -0.00025 -0.00011 0.00457 D86 -3.12379 -0.00001 0.00027 -0.00042 -0.00015 -3.12395 D87 3.13966 0.00001 -0.00005 0.00014 0.00009 3.13975 D88 0.00051 0.00001 -0.00019 0.00029 0.00009 0.00061 D89 -0.00460 0.00001 -0.00011 0.00026 0.00015 -0.00446 D90 3.13943 0.00001 -0.00025 0.00040 0.00015 3.13958 D91 -0.00156 0.00000 -0.00007 0.00013 0.00006 -0.00151 D92 -3.13883 -0.00000 -0.00000 -0.00006 -0.00006 -3.13889 D93 3.12717 0.00000 -0.00020 0.00030 0.00010 3.12727 D94 -0.01010 0.00000 -0.00013 0.00012 -0.00001 -0.01011 D95 -0.00167 -0.00000 -0.00003 -0.00001 -0.00004 -0.00171 D96 -3.14143 -0.00000 0.00003 -0.00019 -0.00017 3.14158 D97 3.13561 0.00000 -0.00010 0.00017 0.00007 3.13568 D98 -0.00415 -0.00000 -0.00004 -0.00001 -0.00005 -0.00420 D99 0.00174 0.00000 0.00006 0.00003 0.00008 0.00182 D100 3.14149 -0.00000 0.00009 -0.00012 -0.00003 3.14145 D101 3.14150 0.00001 0.00000 0.00021 0.00021 -3.14148 D102 -0.00194 0.00000 0.00003 0.00006 0.00009 -0.00185 D103 0.00142 -0.00000 0.00001 -0.00015 -0.00013 0.00129 D104 3.14054 -0.00001 0.00016 -0.00029 -0.00014 3.14041 D105 -3.13831 -0.00000 -0.00002 -0.00000 -0.00002 -3.13833 D106 0.00081 -0.00000 0.00012 -0.00015 -0.00002 0.00079 Item Value Threshold Converged? Maximum Force 0.000973 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.025944 0.000006 NO RMS Displacement 0.006039 0.000004 NO Predicted change in Energy=-1.006724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177724 5.336501 7.759434 2 9 0 -0.081370 7.419849 1.253763 3 9 0 2.963688 10.137128 4.861962 4 8 0 2.668423 5.908813 5.073129 5 1 0 1.719230 5.733915 5.009927 6 7 0 4.856087 6.179141 1.573530 7 7 0 4.829023 8.197756 2.595592 8 7 0 4.674831 7.203955 3.498430 9 7 0 1.859161 7.718419 8.777456 10 7 0 -0.049778 9.146031 15.992445 11 6 0 4.937222 7.531338 1.460925 12 6 0 4.682745 6.012394 2.872014 13 6 0 4.384591 7.495925 4.877133 14 6 0 2.874936 7.300806 5.167767 15 6 0 2.040198 8.090759 4.111904 16 6 0 1.294718 7.389388 3.160831 17 6 0 0.631467 8.105507 2.173395 18 6 0 0.643586 9.502844 2.140811 19 6 0 1.414427 10.191487 3.063412 20 6 0 2.108611 9.480511 4.006546 21 6 0 2.514783 7.832147 6.497630 22 6 0 2.172000 7.108518 7.622704 23 6 0 1.766989 5.494337 9.384833 24 6 0 1.640343 6.842686 9.763381 25 6 0 1.281810 7.314527 11.107622 26 6 0 1.237190 6.440806 12.203041 27 6 0 0.893946 6.907849 13.462872 28 6 0 0.591473 8.265163 13.639720 29 6 0 0.636727 9.148965 12.551449 30 6 0 0.980787 8.671608 11.296974 31 6 0 0.237058 8.750955 14.936987 32 1 0 5.087818 8.039881 0.518350 33 1 0 4.559702 5.078240 3.399159 34 1 0 1.263746 6.306589 3.132841 35 1 0 0.008749 10.005354 1.409949 36 1 0 2.521136 8.909834 6.620902 37 1 0 1.618986 4.616695 10.000749 38 1 0 1.481576 5.390266 12.085591 39 1 0 0.862460 6.230488 14.309709 40 1 0 0.401266 10.198314 12.695523 41 1 0 1.018329 9.344542 10.447156 42 1 0 4.680252 8.524973 5.068387 43 1 0 4.948353 6.820801 5.525063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.194971 0.000000 3 F 5.662076 5.447484 0.000000 4 O 2.790083 4.942889 4.243869 0.000000 5 H 2.815661 4.493696 4.578084 0.967238 0.000000 6 N 6.793311 5.100988 5.482756 4.135957 4.674068 7 N 6.471587 5.149524 3.518107 4.005702 4.644387 8 N 5.280065 5.263705 3.659335 2.860550 3.630595 9 N 2.609863 7.775652 4.732994 4.201383 4.260530 10 N 9.341132 14.839456 11.573716 11.708956 11.635619 11 C 7.218266 5.024103 4.717206 4.563777 5.116797 12 C 5.533429 5.224601 4.891674 2.985486 3.664783 13 C 4.223865 5.751470 2.999191 2.345756 3.197884 14 C 3.325859 4.906459 2.854140 1.410407 1.953386 15 C 4.572672 3.622173 2.367075 2.465667 2.542475 16 C 5.112847 2.351904 3.637222 2.781376 2.517927 17 C 6.423561 1.350551 4.098186 4.169306 3.854035 18 C 7.161069 2.377243 3.631783 5.061177 4.857330 19 C 6.797509 3.632384 2.374436 4.894156 4.873578 20 C 5.591222 4.076782 1.376241 3.769353 3.898124 21 C 2.816737 5.865845 2.861793 2.398337 2.692349 22 C 1.777293 6.762989 4.173841 2.861129 2.986828 23 C 1.683904 8.557939 6.591203 4.424382 4.381721 24 C 2.563820 8.701208 6.052149 4.891577 4.881693 25 C 3.990691 9.948261 7.057199 6.349318 6.314393 26 C 4.674369 11.071758 8.398514 7.291576 7.243821 27 C 6.053629 12.258701 9.417416 8.633344 8.573885 28 C 6.758033 12.432989 9.283356 9.124285 9.063795 29 C 6.314504 11.451778 8.094407 8.399503 8.349188 30 C 5.006973 10.176501 6.891228 7.015511 6.978703 31 C 8.181806 13.751505 10.529108 10.549171 10.480739 32 H 8.258948 5.257925 5.270421 5.580407 6.069524 33 H 4.975190 5.623647 5.502672 2.658752 3.330580 34 H 4.814748 2.565077 4.533508 2.428181 2.014664 35 H 8.174265 2.591785 4.545923 6.105277 5.842155 36 H 3.766019 6.148111 2.189971 3.379855 3.650308 37 H 2.419463 9.341234 7.660975 5.201185 5.115324 38 H 4.382139 11.130611 8.769844 7.131067 7.087990 39 H 6.740566 13.143939 10.437285 9.416973 9.352358 40 H 7.152482 11.784171 8.242234 9.035524 8.985337 41 H 4.963108 9.456863 5.967161 6.588415 6.564401 42 H 4.865258 6.200460 2.363948 3.300269 4.069530 43 H 3.856416 6.625781 3.921304 2.496808 3.445855 6 7 8 9 10 6 N 0.000000 7 N 2.262774 0.000000 8 N 2.188227 1.351492 0.000000 9 N 7.952829 6.874976 6.005063 0.000000 10 N 15.516928 14.289073 13.497925 7.598565 0.000000 11 C 1.359301 1.320336 2.080254 7.939842 15.448057 12 C 1.320573 2.207626 1.346209 6.764421 14.295529 13 C 3.587481 2.428069 1.438856 4.651862 12.080424 14 C 4.254600 3.352470 2.456763 3.773070 11.363647 15 C 4.245804 3.176192 2.846763 4.683887 12.109041 16 C 4.082593 3.669368 3.401988 5.654497 13.020898 17 C 4.681681 4.219744 4.349403 6.728350 13.874903 18 C 5.395736 4.407716 4.835179 6.979029 13.873566 19 C 5.492148 3.981619 4.443515 6.242127 13.053611 20 C 4.936318 3.322182 3.467906 5.092031 12.183280 21 C 5.697446 4.551404 3.749084 2.374949 9.922438 22 C 6.682857 5.789480 4.825237 1.342870 8.896084 23 C 8.427806 7.923277 6.784399 2.307367 7.765053 24 C 8.823545 7.961225 6.970527 1.336726 6.852966 25 C 10.245168 9.263772 8.332144 2.434366 5.384146 26 C 11.231713 10.406307 9.389889 3.708608 4.830540 27 C 12.553327 11.629552 10.661748 4.851988 3.506966 28 C 12.966547 11.829376 10.983885 5.054460 2.592768 29 C 12.130027 10.844319 10.101807 4.217088 3.508810 30 C 10.759911 9.526149 8.753128 2.833386 4.830589 31 C 14.371209 13.179614 12.366391 6.452687 1.162906 32 H 2.151618 2.099245 3.122533 8.873579 16.342156 33 H 2.152381 3.232589 2.131144 6.571875 14.013746 34 H 3.918239 4.071406 3.546043 5.848886 13.234697 35 H 6.177649 5.282821 5.829401 7.933111 14.607911 36 H 6.195533 4.694307 4.159116 2.551159 9.720659 37 H 9.161772 8.829762 7.636246 3.342875 7.694158 38 H 11.068562 10.447367 9.339469 4.062834 5.631547 39 H 13.347732 12.522952 11.505023 5.814910 3.487717 40 H 12.637163 11.207849 10.574311 4.860718 3.490048 41 H 10.172973 8.802475 8.138606 2.477735 5.650707 42 H 4.212822 2.498784 2.051800 4.729300 11.920316 43 H 4.004354 3.239143 2.080592 4.574591 11.830219 11 12 13 14 15 11 C 0.000000 12 C 2.088808 0.000000 13 C 3.460799 2.512023 0.000000 14 C 4.248157 3.193533 1.549708 0.000000 15 C 3.966533 3.583291 2.536844 1.560660 0.000000 16 C 4.022147 3.668549 3.536150 2.555920 1.397212 17 C 4.401910 4.613246 4.665589 3.827134 2.396363 18 C 4.773300 5.388200 5.050772 4.357792 2.798162 19 C 4.696216 5.308799 4.401989 3.862309 2.429811 20 C 4.275571 4.465553 3.142704 2.585885 1.395418 21 C 5.597061 4.599635 2.497045 1.476675 2.446181 22 C 6.767034 5.484011 3.547366 2.560823 3.647999 23 C 8.774284 7.154496 5.583686 4.719589 5.883862 24 C 8.959600 7.578689 5.642077 4.780562 5.801446 25 C 10.318324 9.004840 6.962697 6.149807 7.079390 26 C 11.413700 9.956075 8.042906 7.274400 8.296606 27 C 12.680045 11.283754 9.286838 8.537418 9.494935 28 C 12.951721 11.736991 9.579269 8.827127 9.638906 29 C 12.004612 10.949876 8.699089 7.933728 8.620642 30 C 10.663088 9.578927 7.360874 6.560036 7.285943 31 C 14.324219 13.146384 10.953438 10.222476 10.994072 32 H 1.081547 3.132814 4.448528 5.201937 4.712134 33 H 3.149120 1.079659 2.839061 3.302454 3.991387 34 H 4.217788 3.441530 3.767857 2.779447 2.178235 35 H 5.514817 6.318829 6.120995 5.445255 3.884973 36 H 5.862003 5.207865 2.917589 2.196758 2.682770 37 H 9.614282 7.883746 6.495381 5.669178 6.850185 38 H 11.375817 9.773664 8.051283 7.310808 8.437086 39 H 13.542051 12.060804 10.147918 9.421823 10.432781 40 H 12.405799 11.504534 9.181340 8.436925 8.989238 41 H 9.969843 9.050631 6.765668 5.957835 6.538472 42 H 3.750617 3.337231 1.087627 2.183490 2.841353 43 H 4.125797 2.786169 1.092444 2.158036 3.473784 16 17 18 19 20 16 C 0.000000 17 C 1.388437 0.000000 18 C 2.435387 1.397769 0.000000 19 C 2.806346 2.399264 1.385502 0.000000 20 C 2.398010 2.726358 2.372290 1.369992 0.000000 21 C 3.580339 4.724469 5.027372 4.309422 3.014561 22 C 4.555966 5.749974 6.174139 5.555696 4.325156 23 C 6.523225 7.753222 8.354999 7.883392 6.703153 24 C 6.634155 7.760183 8.134712 7.493670 6.349689 25 C 7.947155 8.992720 9.252014 8.544226 7.469965 26 C 9.092012 10.184887 10.534558 9.880882 8.785312 27 C 10.321074 11.355860 11.618336 10.917964 9.875024 28 C 10.538912 11.467506 11.565443 10.781756 9.827351 29 C 9.576679 10.430380 10.416653 9.576770 8.677081 30 C 8.242540 9.147796 9.199998 8.383890 7.421364 31 C 11.901697 12.785986 12.824692 12.018449 11.113483 32 H 4.668346 4.754214 4.952155 4.959894 4.808180 33 H 4.007283 5.108607 6.041235 6.012551 5.075111 34 H 1.083604 2.134577 3.403641 3.888439 3.398667 35 H 3.400380 2.140104 1.090731 2.178191 3.380413 36 H 3.973405 4.898786 4.893676 3.939946 2.707528 37 H 7.387656 8.626382 9.306152 8.902066 7.734786 38 H 9.147828 10.312460 10.794173 10.220369 9.077128 39 H 11.217281 12.282474 12.603107 11.936221 10.875234 40 H 9.979914 10.730704 10.580375 9.685252 8.884176 41 H 7.549143 8.374962 8.316300 7.442707 6.533656 42 H 4.048477 4.994957 5.081496 4.178853 2.941751 43 H 4.388842 5.614236 6.097338 5.468993 4.176612 21 22 23 24 25 21 C 0.000000 22 C 1.380918 0.000000 23 C 3.789524 2.423780 0.000000 24 C 3.522614 2.221671 1.406195 0.000000 25 C 4.800019 3.602711 2.552743 1.469069 0.000000 26 C 6.009974 4.722202 3.019733 2.505190 1.401899 27 C 7.210828 5.981743 4.403479 3.774598 2.421369 28 C 7.409189 6.327746 5.211850 4.260231 2.791378 29 C 6.473781 5.550947 4.966011 3.754929 2.421968 30 C 5.107988 4.166832 3.790706 2.476263 1.402903 31 C 8.789482 7.742114 6.616092 5.690070 4.221240 32 H 6.512714 7.735715 9.804194 9.939264 11.275838 33 H 4.622360 5.259418 6.618207 7.220751 8.669830 34 H 3.900542 4.650472 6.324588 6.662829 8.038247 35 H 6.073511 7.188160 9.329494 9.079890 10.144264 36 H 1.084733 2.090513 4.457990 3.863169 4.920528 37 H 4.838742 3.488567 1.082364 2.238712 2.935499 38 H 6.185112 4.831814 2.717791 2.743608 2.167743 39 H 8.143959 6.870361 5.061077 4.652847 3.406517 40 H 6.962728 6.198050 5.912129 4.625258 3.407787 41 H 4.486142 3.782630 4.063632 2.667159 2.150953 42 H 2.685516 3.849962 6.025243 5.840728 7.034696 43 H 2.809086 3.491563 5.174785 5.376499 6.697183 26 27 28 29 30 26 C 0.000000 27 C 1.386767 0.000000 28 C 2.410244 1.401808 0.000000 29 C 2.795724 2.432993 1.402672 0.000000 30 C 2.421400 2.794548 2.409403 1.385625 0.000000 31 C 3.716385 2.449807 1.429863 2.451314 3.716063 32 H 12.406304 13.653963 13.872210 12.877801 11.551862 33 H 9.508102 10.865706 11.435576 10.757553 9.385968 34 H 9.071232 10.354121 10.708990 9.858116 8.504496 35 H 11.432668 12.476019 12.366694 11.191996 10.023821 36 H 6.237379 7.312199 7.307736 6.227325 4.929004 37 H 2.885002 4.214423 5.254446 5.292672 4.304627 38 H 1.084966 2.131964 3.387127 3.880543 3.411731 39 H 2.150048 1.084870 2.159218 3.414666 3.879387 40 H 3.880744 3.414486 2.159805 1.085049 2.150027 41 H 3.400400 3.879109 3.397018 2.147538 1.084638 42 H 8.191563 9.349790 9.500176 8.528521 7.245884 43 H 7.649347 8.913731 9.322887 8.566246 7.244447 31 32 33 34 35 31 C 0.000000 32 H 15.229333 0.000000 33 H 12.856732 4.165247 0.000000 34 H 12.098219 4.946048 3.527476 0.000000 35 H 13.586994 5.518602 6.996040 4.268986 0.000000 36 H 8.625517 6.677260 5.405227 4.530396 5.887808 37 H 6.585459 10.661468 7.241673 7.081673 10.268025 38 H 4.579685 12.402681 9.220972 9.002157 11.723378 39 H 2.671584 14.537164 11.577451 11.184329 13.467823 40 H 2.673196 13.225208 11.398689 10.360226 11.294046 41 H 4.595793 10.809443 8.967548 7.923926 9.117403 42 H 10.825077 4.593938 3.831556 4.509998 6.115443 43 H 10.700752 5.154880 2.776155 4.423061 7.174624 36 37 38 39 40 36 H 0.000000 37 H 5.537895 0.000000 38 H 6.582619 2.227972 0.000000 39 H 8.309505 4.663024 2.456823 0.000000 40 H 6.561635 6.316574 4.965522 4.308357 0.000000 41 H 4.133718 4.786711 4.305272 4.963965 2.482911 42 H 2.687043 6.998155 8.324606 10.258763 8.904099 43 H 3.384715 5.997877 7.556818 9.706338 9.137783 41 42 43 41 H 0.000000 42 H 6.558393 0.000000 43 H 6.785377 1.784554 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392686 0.0578658 0.0549773 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1096595681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0649165739 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.002228 0.002107 -0.001730 Rot= 1.000000 -0.000056 0.000003 0.000072 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 3.55D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2090 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2873 225. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59146950 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000070609 -0.000033807 0.000120904 2 9 -0.000043714 -0.000086075 -0.000044528 3 9 0.000033286 -0.000029032 -0.000028308 4 8 -0.000188340 -0.000154371 0.000075780 5 1 0.000136989 0.000009670 -0.000016741 6 7 0.000097394 -0.000048472 -0.000086918 7 7 0.000035490 -0.000009080 -0.000011104 8 7 0.000002388 0.000023322 -0.000028758 9 7 -0.000004326 0.000057990 -0.000031873 10 7 -0.000081149 0.000034104 0.000050453 11 6 -0.000088981 0.000075886 -0.000011531 12 6 -0.000082281 0.000017016 0.000057100 13 6 -0.000026625 -0.000052514 0.000081475 14 6 -0.000216086 0.000231469 -0.000000754 15 6 0.000109703 -0.000083799 -0.000017489 16 6 0.000085254 0.000082110 -0.000032357 17 6 -0.000024107 0.000006147 -0.000056099 18 6 -0.000028216 0.000007722 0.000018031 19 6 0.000047811 0.000059069 0.000106749 20 6 0.000039472 -0.000007362 -0.000066049 21 6 0.000094966 -0.000073785 -0.000040648 22 6 0.000095174 -0.000019600 -0.000066835 23 6 0.000062487 -0.000000134 -0.000141874 24 6 -0.000026960 -0.000014290 0.000122349 25 6 -0.000025015 0.000036323 0.000020040 26 6 0.000031242 -0.000066950 -0.000045442 27 6 -0.000024934 -0.000009470 0.000113058 28 6 -0.000053046 -0.000010565 -0.000022168 29 6 -0.000028342 0.000085797 0.000018465 30 6 0.000034368 -0.000036175 -0.000024716 31 6 0.000156099 -0.000066682 -0.000068889 32 1 -0.000002407 -0.000007634 0.000001498 33 1 0.000024757 0.000052062 0.000008866 34 1 -0.000016231 0.000014286 0.000053606 35 1 0.000008883 -0.000026868 -0.000005380 36 1 -0.000045252 0.000000213 -0.000000344 37 1 -0.000000997 -0.000010357 -0.000007782 38 1 -0.000018055 0.000035372 0.000018221 39 1 0.000002062 0.000004659 -0.000029313 40 1 0.000007364 -0.000023427 -0.000017174 41 1 -0.000010043 0.000003460 0.000017700 42 1 0.000003338 -0.000011303 -0.000008710 43 1 -0.000002809 0.000045078 0.000027490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231469 RMS 0.000062988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216039 RMS 0.000046190 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -8.37D-06 DEPred=-1.01D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 6.5101D-01 6.4166D-02 Trust test= 8.31D-01 RLast= 2.14D-02 DXMaxT set to 3.87D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00270 0.00792 0.01100 0.01161 0.01219 Eigenvalues --- 0.01316 0.01453 0.01574 0.01701 0.01750 Eigenvalues --- 0.01793 0.01799 0.01836 0.02011 0.02022 Eigenvalues --- 0.02064 0.02066 0.02106 0.02125 0.02132 Eigenvalues --- 0.02162 0.02166 0.02166 0.02184 0.02197 Eigenvalues --- 0.02200 0.02215 0.02236 0.02273 0.02297 Eigenvalues --- 0.02346 0.02447 0.02491 0.02519 0.02797 Eigenvalues --- 0.03223 0.04938 0.05500 0.06635 0.06920 Eigenvalues --- 0.07838 0.08439 0.09166 0.11649 0.12693 Eigenvalues --- 0.15640 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16027 0.16071 Eigenvalues --- 0.16127 0.17361 0.18676 0.21993 0.22054 Eigenvalues --- 0.22859 0.22975 0.23440 0.23553 0.23581 Eigenvalues --- 0.23721 0.24040 0.24316 0.24931 0.24977 Eigenvalues --- 0.24991 0.24998 0.25359 0.25526 0.25893 Eigenvalues --- 0.27018 0.27906 0.29731 0.32549 0.34281 Eigenvalues --- 0.34398 0.34475 0.34892 0.35027 0.35246 Eigenvalues --- 0.35295 0.35311 0.35375 0.35489 0.35551 Eigenvalues --- 0.35731 0.35770 0.35936 0.36006 0.36711 Eigenvalues --- 0.40074 0.40995 0.41545 0.41757 0.42312 Eigenvalues --- 0.43270 0.43331 0.44287 0.45344 0.45385 Eigenvalues --- 0.46254 0.46518 0.46671 0.46804 0.47954 Eigenvalues --- 0.48445 0.49340 0.50968 0.51456 0.52146 Eigenvalues --- 0.53415 0.53859 0.54235 0.55787 0.56573 Eigenvalues --- 0.59875 0.65493 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.83666025D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81210 0.35425 -0.09158 -0.14370 0.06892 Iteration 1 RMS(Cart)= 0.00621796 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35860 0.00003 -0.00010 0.00041 0.00031 3.35891 R2 3.18212 -0.00011 -0.00011 -0.00009 -0.00020 3.18192 R3 2.55217 0.00010 0.00000 0.00006 0.00006 2.55223 R4 2.60072 -0.00001 0.00026 -0.00018 0.00008 2.60080 R5 1.82782 -0.00014 0.00002 -0.00022 -0.00021 1.82761 R6 2.66528 0.00015 -0.00001 0.00056 0.00055 2.66584 R7 2.56871 0.00004 -0.00002 0.00012 0.00009 2.56880 R8 2.49552 0.00009 0.00006 -0.00016 -0.00011 2.49541 R9 2.55395 0.00002 0.00008 -0.00017 -0.00009 2.55386 R10 2.49507 -0.00001 0.00001 -0.00004 -0.00004 2.49504 R11 2.54397 -0.00005 -0.00001 0.00006 0.00005 2.54401 R12 2.71904 0.00004 -0.00002 -0.00001 -0.00003 2.71902 R13 2.53766 0.00008 -0.00000 0.00010 0.00010 2.53776 R14 2.52605 0.00011 -0.00020 0.00029 0.00010 2.52615 R15 2.19757 0.00008 -0.00001 0.00006 0.00005 2.19762 R16 2.04383 -0.00001 0.00003 -0.00009 -0.00007 2.04376 R17 2.04026 -0.00004 0.00001 -0.00011 -0.00010 2.04016 R18 2.92852 -0.00003 0.00007 -0.00014 -0.00007 2.92845 R19 2.05532 -0.00001 -0.00002 -0.00003 -0.00005 2.05527 R20 2.06442 -0.00001 0.00001 -0.00008 -0.00007 2.06435 R21 2.94922 -0.00010 -0.00004 -0.00044 -0.00048 2.94874 R22 2.79051 -0.00007 -0.00003 0.00002 -0.00001 2.79050 R23 2.64035 -0.00005 0.00003 -0.00012 -0.00009 2.64026 R24 2.63696 -0.00004 0.00009 -0.00015 -0.00006 2.63690 R25 2.62377 0.00001 0.00000 0.00003 0.00003 2.62380 R26 2.04771 -0.00001 0.00001 -0.00005 -0.00004 2.04768 R27 2.64140 0.00004 -0.00007 0.00024 0.00017 2.64157 R28 2.61822 0.00011 0.00006 0.00006 0.00012 2.61834 R29 2.06118 -0.00001 0.00002 -0.00007 -0.00005 2.06113 R30 2.58891 -0.00003 0.00002 -0.00022 -0.00019 2.58872 R31 2.60956 0.00002 -0.00031 0.00031 0.00000 2.60956 R32 2.04985 -0.00000 -0.00001 0.00004 0.00003 2.04988 R33 2.65732 0.00003 0.00014 -0.00010 0.00004 2.65737 R34 2.04537 0.00000 -0.00000 0.00000 -0.00000 2.04537 R35 2.77614 0.00003 -0.00004 0.00015 0.00012 2.77626 R36 2.64921 0.00003 -0.00002 0.00008 0.00007 2.64927 R37 2.65110 -0.00001 0.00003 0.00002 0.00005 2.65115 R38 2.62061 0.00004 -0.00003 0.00005 0.00001 2.62062 R39 2.05029 -0.00004 0.00002 -0.00012 -0.00010 2.05019 R40 2.64903 -0.00001 0.00001 0.00002 0.00003 2.64907 R41 2.05011 -0.00003 0.00001 -0.00007 -0.00006 2.05005 R42 2.65067 0.00003 -0.00000 0.00007 0.00007 2.65074 R43 2.70205 -0.00005 0.00002 -0.00015 -0.00014 2.70191 R44 2.61845 0.00001 -0.00003 -0.00001 -0.00004 2.61841 R45 2.05045 -0.00003 0.00001 -0.00006 -0.00005 2.05040 R46 2.04967 -0.00001 0.00000 -0.00004 -0.00004 2.04963 A1 1.55081 0.00003 -0.00015 0.00012 -0.00003 1.55078 A2 1.90343 0.00003 0.00001 0.00009 0.00010 1.90354 A3 1.78738 -0.00003 0.00025 -0.00064 -0.00039 1.78699 A4 1.78472 0.00003 0.00025 -0.00063 -0.00038 1.78434 A5 1.91702 -0.00001 -0.00010 0.00026 0.00016 1.91717 A6 2.11053 -0.00003 -0.00003 -0.00028 -0.00031 2.11021 A7 2.24805 0.00004 0.00019 -0.00008 0.00011 2.24816 A8 1.95501 -0.00000 -0.00021 0.00026 0.00005 1.95506 A9 2.01088 -0.00001 -0.00031 0.00078 0.00047 2.01135 A10 2.15107 -0.00000 0.00015 -0.00039 -0.00023 2.15083 A11 2.12121 0.00001 0.00014 -0.00038 -0.00024 2.12096 A12 1.92468 0.00002 -0.00009 0.00023 0.00014 1.92482 A13 2.21968 0.00002 0.00004 -0.00001 0.00003 2.21970 A14 2.13883 -0.00004 0.00005 -0.00022 -0.00016 2.13866 A15 1.92907 -0.00003 -0.00008 -0.00010 -0.00018 1.92889 A16 1.88142 -0.00004 -0.00014 -0.00028 -0.00042 1.88100 A17 1.91645 0.00007 0.00015 0.00053 0.00068 1.91713 A18 1.92939 -0.00001 -0.00021 -0.00008 -0.00029 1.92910 A19 1.88986 0.00002 0.00023 0.00007 0.00031 1.89017 A20 1.91785 -0.00002 0.00004 -0.00014 -0.00009 1.91776 A21 1.82794 0.00015 0.00014 0.00004 0.00018 1.82811 A22 1.95611 -0.00000 0.00032 0.00022 0.00054 1.95665 A23 1.96042 -0.00010 -0.00090 0.00069 -0.00021 1.96021 A24 1.90755 -0.00019 0.00024 -0.00092 -0.00067 1.90688 A25 1.94033 -0.00009 0.00004 -0.00076 -0.00073 1.93960 A26 1.87204 0.00022 0.00018 0.00064 0.00082 1.87286 A27 2.08497 0.00000 0.00003 0.00046 0.00049 2.08546 A28 2.12818 -0.00002 0.00016 -0.00064 -0.00048 2.12770 A29 2.06542 0.00001 -0.00019 0.00012 -0.00007 2.06535 A30 2.07153 0.00006 -0.00008 0.00027 0.00019 2.07171 A31 2.13464 -0.00007 0.00012 -0.00022 -0.00010 2.13454 A32 2.07529 0.00000 -0.00006 0.00001 -0.00004 2.07525 A33 2.06525 -0.00002 -0.00003 -0.00006 -0.00009 2.06516 A34 2.09005 0.00010 -0.00011 0.00041 0.00030 2.09035 A35 2.12710 -0.00008 0.00016 -0.00039 -0.00023 2.12687 A36 2.07851 0.00002 0.00010 -0.00009 0.00002 2.07853 A37 2.06138 -0.00003 -0.00002 -0.00010 -0.00012 2.06126 A38 2.14245 0.00001 -0.00007 0.00019 0.00012 2.14257 A39 2.07417 -0.00003 -0.00035 0.00037 0.00001 2.07419 A40 2.04733 -0.00003 -0.00006 -0.00021 -0.00027 2.04706 A41 2.08877 0.00002 -0.00030 0.00052 0.00022 2.08898 A42 2.14598 0.00001 0.00039 -0.00034 0.00005 2.14603 A43 2.22146 -0.00003 -0.00098 0.00106 0.00008 2.22154 A44 2.04699 0.00003 0.00050 -0.00053 -0.00003 2.04696 A45 2.01472 0.00000 0.00048 -0.00054 -0.00005 2.01466 A46 1.96863 -0.00003 0.00026 -0.00036 -0.00010 1.96854 A47 2.19487 0.00002 -0.00057 0.00073 0.00017 2.19503 A48 2.11815 0.00001 0.00025 -0.00031 -0.00005 2.11809 A49 1.95163 0.00005 0.00005 0.00012 0.00018 1.95181 A50 2.10206 -0.00004 0.00002 -0.00010 -0.00007 2.10199 A51 2.22938 -0.00001 -0.00004 -0.00007 -0.00011 2.22927 A52 1.99861 -0.00005 0.00005 -0.00016 -0.00011 1.99850 A53 2.09952 0.00005 -0.00003 0.00021 0.00018 2.09970 A54 2.18496 -0.00000 -0.00004 -0.00003 -0.00007 2.18490 A55 2.12067 -0.00002 0.00001 -0.00006 -0.00005 2.12062 A56 2.07895 0.00001 -0.00003 0.00006 0.00003 2.07898 A57 2.08356 0.00001 0.00002 -0.00001 0.00002 2.08358 A58 2.10347 -0.00000 -0.00002 0.00002 0.00000 2.10347 A59 2.10797 0.00002 0.00002 0.00008 0.00010 2.10807 A60 2.07167 -0.00001 0.00000 -0.00010 -0.00010 2.07157 A61 2.08761 -0.00003 0.00001 -0.00010 -0.00008 2.08753 A62 2.10139 -0.00000 -0.00001 -0.00003 -0.00004 2.10135 A63 2.09418 0.00003 -0.00001 0.00013 0.00012 2.09430 A64 2.10046 0.00003 -0.00001 0.00013 0.00012 2.10058 A65 2.09082 -0.00003 0.00000 -0.00011 -0.00010 2.09072 A66 2.09190 -0.00000 0.00000 -0.00002 -0.00002 2.09188 A67 2.08675 -0.00002 0.00001 -0.00009 -0.00009 2.08666 A68 2.09363 0.00003 -0.00001 0.00013 0.00012 2.09375 A69 2.10281 -0.00000 0.00001 -0.00004 -0.00003 2.10278 A70 2.10451 0.00001 -0.00002 0.00005 0.00003 2.10454 A71 2.07943 0.00001 0.00000 0.00005 0.00005 2.07948 A72 2.09925 -0.00002 0.00002 -0.00010 -0.00008 2.09917 A73 3.14132 0.00005 0.00028 0.00062 0.00090 3.14222 A74 3.14311 -0.00011 -0.00118 -0.00279 -0.00397 3.13915 D1 -0.00768 -0.00001 0.00349 -0.00454 -0.00105 -0.00873 D2 3.07467 -0.00001 0.00258 -0.00332 -0.00073 3.07394 D3 0.00104 0.00001 -0.00355 0.00434 0.00079 0.00183 D4 3.12755 0.00000 -0.00098 0.00117 0.00020 3.12775 D5 -2.88186 0.00004 -0.00096 0.00255 0.00158 -2.88027 D6 -0.81571 -0.00010 -0.00043 0.00159 0.00116 -0.81454 D7 1.29337 0.00010 -0.00060 0.00307 0.00247 1.29584 D8 0.00261 0.00005 0.00150 -0.00052 0.00098 0.00359 D9 3.13544 0.00001 -0.00014 0.00041 0.00027 3.13571 D10 -0.01009 -0.00004 -0.00097 0.00019 -0.00078 -0.01087 D11 3.13024 -0.00000 -0.00042 0.00045 0.00003 3.13027 D12 -0.01176 0.00001 0.00066 -0.00045 0.00021 -0.01155 D13 -3.03240 0.00002 0.00019 0.00036 0.00055 -3.03185 D14 0.00566 -0.00004 -0.00137 0.00061 -0.00075 0.00491 D15 -3.12733 0.00000 0.00025 -0.00030 -0.00005 -3.12739 D16 0.01448 0.00002 0.00022 0.00018 0.00040 0.01487 D17 -3.12592 -0.00002 -0.00031 -0.00007 -0.00037 -3.12629 D18 3.02286 0.00001 0.00071 -0.00073 -0.00002 3.02284 D19 -0.11754 -0.00003 0.00019 -0.00097 -0.00079 -0.11833 D20 1.75710 -0.00006 -0.00022 -0.00097 -0.00120 1.75590 D21 -0.35329 -0.00000 0.00017 -0.00064 -0.00047 -0.35377 D22 -2.44225 -0.00000 0.00011 -0.00061 -0.00050 -2.44275 D23 -1.23833 -0.00005 -0.00077 -0.00001 -0.00078 -1.23911 D24 2.93446 0.00001 -0.00037 0.00032 -0.00005 2.93441 D25 0.84551 0.00001 -0.00043 0.00035 -0.00008 0.84543 D26 0.01242 0.00001 -0.00239 0.00341 0.00102 0.01344 D27 -3.07288 0.00001 -0.00150 0.00221 0.00071 -3.07217 D28 -0.01183 -0.00001 -0.00036 -0.00005 -0.00041 -0.01224 D29 -3.13961 -0.00001 0.00062 -0.00126 -0.00064 -3.14025 D30 1.20472 0.00010 0.00489 0.00223 0.00713 1.21185 D31 -0.89408 0.00012 0.00431 0.00242 0.00673 -0.88735 D32 -2.95726 0.00002 0.00391 0.00268 0.00659 -2.95067 D33 -2.99686 0.00002 0.00453 0.00177 0.00630 -2.99056 D34 1.18752 0.00004 0.00395 0.00196 0.00591 1.19343 D35 -0.87565 -0.00005 0.00355 0.00221 0.00577 -0.86989 D36 -0.89511 0.00001 0.00460 0.00160 0.00621 -0.88891 D37 -2.99391 0.00003 0.00402 0.00179 0.00581 -2.98810 D38 1.22610 -0.00006 0.00362 0.00205 0.00567 1.23177 D39 -0.08326 0.00002 -0.00100 0.00109 0.00009 -0.08317 D40 -3.12005 0.00005 -0.00101 0.00178 0.00078 -3.11928 D41 1.93509 0.00008 -0.00050 0.00070 0.00021 1.93530 D42 -1.10170 0.00011 -0.00050 0.00139 0.00089 -1.10081 D43 -2.24271 0.00000 -0.00021 -0.00036 -0.00057 -2.24327 D44 1.00369 0.00002 -0.00021 0.00033 0.00012 1.00380 D45 0.13913 0.00002 -0.00112 0.00284 0.00173 0.14086 D46 -3.00879 0.00001 -0.00100 0.00188 0.00088 -3.00792 D47 -1.90277 -0.00004 -0.00073 0.00285 0.00212 -1.90065 D48 1.23250 -0.00006 -0.00062 0.00189 0.00126 1.23376 D49 2.29593 0.00010 -0.00116 0.00401 0.00285 2.29878 D50 -0.85199 0.00009 -0.00105 0.00305 0.00200 -0.85000 D51 -3.06586 -0.00001 0.00003 0.00005 0.00008 -3.06578 D52 0.01189 0.00003 -0.00028 0.00111 0.00083 0.01272 D53 -0.02530 -0.00003 0.00005 -0.00066 -0.00061 -0.02591 D54 3.05244 0.00001 -0.00026 0.00041 0.00015 3.05259 D55 0.01761 0.00003 -0.00079 0.00077 -0.00002 0.01760 D56 3.10848 0.00001 -0.00021 0.00019 -0.00001 3.10847 D57 -3.02031 0.00005 -0.00080 0.00143 0.00062 -3.01968 D58 0.07056 0.00003 -0.00022 0.00085 0.00063 0.07119 D59 3.13577 0.00002 -0.00043 0.00123 0.00080 3.13658 D60 -0.04851 0.00001 0.00023 -0.00000 0.00023 -0.04828 D61 0.05582 -0.00002 -0.00014 0.00022 0.00008 0.05590 D62 -3.12846 -0.00003 0.00052 -0.00102 -0.00050 -3.12896 D63 -3.10490 0.00000 0.00035 -0.00076 -0.00041 -3.10531 D64 0.07957 -0.00001 0.00005 -0.00077 -0.00071 0.07885 D65 0.07998 0.00001 -0.00032 0.00050 0.00018 0.08016 D66 -3.01874 -0.00000 -0.00061 0.00049 -0.00012 -3.01886 D67 -0.03530 -0.00001 0.00014 -0.00033 -0.00019 -0.03550 D68 3.06132 0.00000 0.00045 -0.00034 0.00011 3.06144 D69 3.05008 -0.00003 0.00073 -0.00096 -0.00023 3.04985 D70 -0.03963 -0.00001 0.00013 -0.00035 -0.00022 -0.03985 D71 0.06810 -0.00004 0.00010 -0.00188 -0.00178 0.06632 D72 -3.13746 -0.00003 -0.00088 -0.00056 -0.00144 -3.13889 D73 -3.06727 -0.00002 -0.00001 -0.00094 -0.00094 -3.06821 D74 0.01036 -0.00002 -0.00099 0.00039 -0.00060 0.00976 D75 0.00588 -0.00000 0.00309 -0.00350 -0.00041 0.00547 D76 3.13288 0.00000 0.00205 -0.00222 -0.00017 3.13271 D77 -3.11927 0.00000 0.00027 -0.00004 0.00024 -3.11904 D78 0.00773 0.00001 -0.00077 0.00124 0.00048 0.00821 D79 -2.97708 -0.00000 -0.00061 0.00003 -0.00058 -2.97766 D80 0.16184 -0.00001 -0.00052 -0.00025 -0.00076 0.16107 D81 0.17988 -0.00001 0.00048 -0.00132 -0.00083 0.17905 D82 -2.96438 -0.00001 0.00058 -0.00159 -0.00101 -2.96540 D83 -3.13971 -0.00001 0.00004 -0.00026 -0.00021 -3.13992 D84 0.01497 -0.00001 0.00005 -0.00033 -0.00027 0.01469 D85 0.00457 -0.00000 -0.00005 0.00002 -0.00003 0.00453 D86 -3.12395 -0.00000 -0.00004 -0.00005 -0.00009 -3.12404 D87 3.13975 0.00001 -0.00007 0.00029 0.00022 3.13997 D88 0.00061 0.00001 -0.00008 0.00033 0.00024 0.00085 D89 -0.00446 0.00000 0.00002 0.00002 0.00004 -0.00442 D90 3.13958 0.00000 0.00001 0.00006 0.00007 3.13965 D91 -0.00151 -0.00000 0.00004 -0.00009 -0.00005 -0.00156 D92 -3.13889 0.00000 0.00002 -0.00002 0.00000 -3.13888 D93 3.12727 0.00000 0.00003 -0.00002 0.00001 3.12728 D94 -0.01011 0.00000 0.00001 0.00005 0.00006 -0.01004 D95 -0.00171 0.00000 0.00001 0.00012 0.00013 -0.00159 D96 3.14158 0.00001 0.00000 0.00025 0.00025 -3.14135 D97 3.13568 0.00000 0.00002 0.00005 0.00007 3.13576 D98 -0.00420 0.00001 0.00002 0.00018 0.00020 -0.00401 D99 0.00182 -0.00000 -0.00004 -0.00008 -0.00012 0.00170 D100 3.14145 -0.00000 -0.00001 -0.00002 -0.00003 3.14142 D101 -3.14148 -0.00001 -0.00004 -0.00021 -0.00024 3.14147 D102 -0.00185 -0.00001 -0.00001 -0.00015 -0.00016 -0.00200 D103 0.00129 0.00000 0.00003 0.00001 0.00003 0.00132 D104 3.14041 0.00000 0.00004 -0.00003 0.00001 3.14041 D105 -3.13833 -0.00000 -0.00000 -0.00005 -0.00006 -3.13839 D106 0.00079 -0.00000 0.00001 -0.00009 -0.00008 0.00071 Item Value Threshold Converged? Maximum Force 0.000216 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.037449 0.000006 NO RMS Displacement 0.006221 0.000004 NO Predicted change in Energy=-2.389881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173547 5.333948 7.761507 2 9 0 -0.076568 7.416719 1.248209 3 9 0 2.965972 10.131265 4.860815 4 8 0 2.664759 5.904140 5.074588 5 1 0 1.715804 5.729655 5.008426 6 7 0 4.854191 6.192787 1.569144 7 7 0 4.827889 8.205678 2.603245 8 7 0 4.672790 7.206551 3.499960 9 7 0 1.856005 7.716920 8.777652 10 7 0 -0.046691 9.150302 15.993260 11 6 0 4.935556 7.545683 1.464803 12 6 0 4.679972 6.018695 2.866488 13 6 0 4.382037 7.490767 4.880160 14 6 0 2.871837 7.296410 5.168259 15 6 0 2.040283 8.086304 4.110216 16 6 0 1.296035 7.385607 3.157750 17 6 0 0.635806 8.102043 2.168495 18 6 0 0.650057 9.499437 2.135377 19 6 0 1.420174 10.187356 3.059214 20 6 0 2.111274 9.475832 4.004048 21 6 0 2.510633 7.828747 6.497433 22 6 0 2.168336 7.106013 7.623232 23 6 0 1.765086 5.493404 9.387212 24 6 0 1.638429 6.842071 9.764706 25 6 0 1.281400 7.314925 11.109061 26 6 0 1.237552 6.441842 12.205066 27 6 0 0.895995 6.909803 13.465023 28 6 0 0.594534 8.267430 13.641331 29 6 0 0.638925 9.150627 12.552485 30 6 0 0.981289 8.672300 11.297939 31 6 0 0.242183 8.754171 14.938726 32 1 0 5.086605 8.059699 0.525314 33 1 0 4.556462 5.081639 3.388232 34 1 0 1.263247 6.302861 3.130558 35 1 0 0.017558 10.002458 1.402885 36 1 0 2.516468 8.906564 6.619746 37 1 0 1.617755 4.616332 10.004100 38 1 0 1.481151 5.391126 12.088048 39 1 0 0.865122 6.232937 14.312240 40 1 0 0.404237 10.200180 12.696136 41 1 0 1.018157 9.344726 10.447717 42 1 0 4.678741 8.518404 5.077144 43 1 0 4.944408 6.811642 5.525050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198889 0.000000 3 F 5.661819 5.447636 0.000000 4 O 2.790330 4.944081 4.243232 0.000000 5 H 2.818789 4.494220 4.578087 0.967129 0.000000 6 N 6.802119 5.090520 5.469194 4.143075 4.678956 7 N 6.473023 5.149007 3.503034 4.010454 4.647651 8 N 5.283336 5.260319 3.649535 2.864946 3.633244 9 N 2.609969 7.779297 4.733149 4.201540 4.263326 10 N 9.341080 14.846640 11.574530 11.709267 11.639321 11 C 7.222807 5.018459 4.700786 4.569653 5.120745 12 C 5.541864 5.215168 4.881432 2.991641 3.668479 13 C 4.222731 5.751149 2.996306 2.346110 3.197932 14 C 3.326230 4.906562 2.853031 1.410699 1.953633 15 C 4.574401 3.622221 2.366889 2.466136 2.542806 16 C 5.116045 2.351883 3.636999 2.782520 2.518608 17 C 6.427190 1.350582 4.098293 4.170468 3.854844 18 C 7.164192 2.377554 3.631898 5.062029 4.858135 19 C 6.799610 3.632686 2.374532 4.894555 4.874210 20 C 5.592636 4.076917 1.376281 3.769534 3.898592 21 C 2.817008 5.866662 2.861370 2.398407 2.693527 22 C 1.777459 6.765874 4.173646 2.861210 2.989375 23 C 1.683800 8.563539 6.590914 4.424572 4.385432 24 C 2.563902 8.706444 6.052216 4.891858 4.885249 25 C 3.990778 9.954438 7.057629 6.349713 6.318191 26 C 4.674262 11.078357 8.398648 7.291759 7.247590 27 C 6.053557 12.265945 9.417804 8.633614 8.577813 28 C 6.758027 12.440400 9.284129 9.124695 9.067778 29 C 6.314710 11.458840 8.095590 8.400156 8.353176 30 C 5.007237 10.182957 6.892322 7.016187 6.982596 31 C 8.181721 13.759383 10.529943 10.549539 10.484756 32 H 8.263057 5.253033 5.252146 5.586382 6.073689 33 H 4.986730 5.612242 5.495170 2.664366 3.333810 34 H 4.818001 2.564960 4.533182 2.429499 2.014885 35 H 8.177735 2.592071 4.546099 6.106168 5.843014 36 H 3.766271 6.147917 2.189928 3.379949 3.651051 37 H 2.419318 9.347648 7.660649 5.201418 5.119166 38 H 4.381967 11.136948 8.769635 7.131110 7.091595 39 H 6.740346 13.151313 10.437431 9.417060 9.356170 40 H 7.152708 11.791262 8.243754 9.036255 8.989254 41 H 4.963566 9.462905 5.968760 6.589343 6.568207 42 H 4.860304 6.203823 2.362562 3.300077 4.069502 43 H 3.855255 6.623269 3.921138 2.494650 3.444051 6 7 8 9 10 6 N 0.000000 7 N 2.263136 0.000000 8 N 2.188305 1.351446 0.000000 9 N 7.954539 6.869809 6.004064 0.000000 10 N 15.518398 14.280978 13.495710 7.598673 0.000000 11 C 1.359351 1.320316 2.079885 7.936669 15.442592 12 C 1.320516 2.207730 1.346233 6.767615 14.298967 13 C 3.587550 2.427802 1.438842 4.649992 12.077610 14 C 4.254567 3.351447 2.456568 3.773124 11.363774 15 C 4.237987 3.171113 2.841913 4.685655 12.111741 16 C 4.075164 3.667967 3.398771 5.657441 13.025643 17 C 4.668967 4.215840 4.344185 6.731876 13.881238 18 C 5.378596 4.398522 4.827193 6.982226 13.879779 19 C 5.474428 3.968309 4.433843 6.244480 13.058204 20 C 4.922473 3.309915 3.459061 5.093744 12.186221 21 C 5.697075 4.547136 3.747918 2.374961 9.922557 22 C 6.685790 5.786428 4.825326 1.342923 8.896225 23 C 8.435277 7.922083 6.785967 2.307348 7.765005 24 C 8.827794 7.957299 6.970454 1.336779 6.852915 25 C 10.248612 9.258505 8.331367 2.434592 5.384035 26 C 11.236767 10.401759 9.389595 3.708837 4.830678 27 C 12.557603 11.623997 10.660897 4.852269 3.507203 28 C 12.968675 11.822201 10.982032 5.054676 2.592721 29 C 12.130584 10.836407 10.099490 4.217364 3.508419 30 C 10.760893 9.519021 8.751233 2.833677 4.830245 31 C 14.372788 13.171698 12.364091 6.452840 1.162932 32 H 2.151501 2.099057 3.122118 8.868785 16.333936 33 H 2.152296 3.232568 2.131025 6.578983 14.022473 34 H 3.917270 4.074977 3.546561 5.851547 13.239070 35 H 6.159079 5.273383 5.821169 7.936672 14.615380 36 H 6.191778 4.686810 4.156059 2.551082 9.720697 37 H 9.171053 8.829553 7.638475 3.342841 7.693978 38 H 11.075532 10.444320 9.340106 4.063072 5.631730 39 H 13.352932 12.517819 11.504419 5.815129 3.488302 40 H 12.636108 11.198802 10.571282 4.860939 3.489499 41 H 10.172460 8.794727 8.136305 2.478075 5.650199 42 H 4.212522 2.498043 2.051463 4.722708 11.911784 43 H 4.005036 3.239422 2.081037 4.575717 11.830631 11 12 13 14 15 11 C 0.000000 12 C 2.088477 0.000000 13 C 3.460356 2.512098 0.000000 14 C 4.246958 3.193753 1.549671 0.000000 15 C 3.958925 3.576287 2.535999 1.560406 0.000000 16 C 4.017189 3.661190 3.535699 2.556023 1.397166 17 C 4.392330 4.602479 4.664872 3.827200 2.396473 18 C 4.757344 5.374970 5.049383 4.357522 2.798153 19 C 4.677445 5.295391 4.400008 3.861730 2.429724 20 C 4.260259 4.454666 3.140768 2.585289 1.395385 21 C 5.593544 4.600661 2.496388 1.476670 2.446706 22 C 6.765875 5.487914 3.545836 2.560871 3.649473 23 C 8.776576 7.161867 5.581345 4.719671 5.886047 24 C 8.958488 7.583822 5.639768 4.780696 5.803694 25 C 10.315901 9.009468 6.960178 6.150038 7.082002 26 C 11.412578 9.961844 8.040042 7.274464 8.299110 27 C 12.677842 11.289000 9.283851 8.537548 9.497682 28 C 12.947325 11.740735 9.576351 8.827341 9.641844 29 C 11.998898 10.952515 8.696585 7.934155 8.623716 30 C 10.658145 9.581819 7.358600 6.560505 7.288911 31 C 14.319035 13.149742 10.950311 10.222630 10.997083 32 H 1.081511 3.132434 4.448009 5.200456 4.704499 33 H 3.148779 1.079604 2.839044 3.303282 3.985026 34 H 4.219620 3.438676 3.768167 2.779735 2.178115 35 H 5.497843 6.304809 6.119536 5.444965 3.884933 36 H 5.854692 5.206485 2.917359 2.196747 2.682782 37 H 9.618133 7.892357 6.492949 5.669294 6.852525 38 H 11.376658 9.780770 8.048433 7.310786 8.439337 39 H 13.540620 12.066658 10.144701 9.421798 10.435386 40 H 12.398469 11.506029 9.178959 8.437408 8.992393 41 H 9.963699 9.052425 6.763915 5.958557 6.541581 42 H 3.749819 3.336997 1.087600 2.183226 2.843083 43 H 4.126075 2.786869 1.092408 2.158206 3.472818 16 17 18 19 20 16 C 0.000000 17 C 1.388455 0.000000 18 C 2.435325 1.397859 0.000000 19 C 2.806229 2.399405 1.385565 0.000000 20 C 2.397890 2.726455 2.372265 1.369889 0.000000 21 C 3.581216 4.725396 5.027969 4.309697 3.014854 22 C 4.558467 5.752815 6.176585 5.557399 4.326407 23 C 6.527376 7.758231 8.359467 7.886426 6.705075 24 C 6.638113 7.764999 8.139111 7.496812 6.351808 25 C 7.951639 8.998337 9.257304 8.548108 7.472578 26 C 9.096595 10.190736 10.540050 9.884777 8.787786 27 C 10.326002 11.362248 11.624439 10.922362 9.877827 28 C 10.543965 11.474102 11.571858 10.786519 9.830461 29 C 9.581656 10.436799 10.422952 9.581615 8.680400 30 C 8.247261 9.153758 9.205781 8.388361 7.424512 31 C 11.906929 12.792928 12.831505 12.023497 11.116720 32 H 4.663961 4.744623 4.934380 4.938653 4.791619 33 H 3.998972 5.097268 6.028813 6.001075 5.066272 34 H 1.083583 2.134549 3.403598 3.888318 3.398511 35 H 3.400289 2.140086 1.090702 2.178290 3.380389 36 H 3.973435 4.898753 4.893317 3.939502 2.707420 37 H 7.392219 8.631981 9.311173 8.905436 7.736855 38 H 9.152183 10.318004 10.799286 10.223863 9.079258 39 H 11.222165 12.288885 12.609214 11.940524 10.877872 40 H 9.984885 10.737179 10.586835 9.690332 8.887690 41 H 7.553740 8.380690 8.321924 7.447255 6.537045 42 H 4.050926 4.997891 5.083966 4.180395 2.942803 43 H 4.386818 5.612098 6.095537 5.467725 4.175884 21 22 23 24 25 21 C 0.000000 22 C 1.380919 0.000000 23 C 3.789524 2.423787 0.000000 24 C 3.522690 2.221796 1.406217 0.000000 25 C 4.800223 3.602957 2.552774 1.469132 0.000000 26 C 6.010101 4.722359 3.019623 2.505242 1.401935 27 C 7.211022 5.981962 4.403414 3.774671 2.421409 28 C 7.409397 6.327974 5.211808 4.260233 2.791316 29 C 6.474126 5.551313 4.966132 3.755016 2.421992 30 C 5.108359 4.167230 3.790857 2.476363 1.402928 31 C 8.789636 7.742282 6.615976 5.690000 4.221106 32 H 6.508085 7.733450 9.805692 9.936745 11.271644 33 H 4.625921 5.266542 6.629411 7.230039 8.678986 34 H 3.901301 4.652780 6.328727 6.666591 8.042457 35 H 6.074114 7.190825 9.334608 9.084896 10.150369 36 H 1.084750 2.090494 4.457926 3.863141 4.920636 37 H 4.838756 3.488578 1.082364 2.238671 2.935383 38 H 6.185209 4.831939 2.717645 2.743700 2.167791 39 H 8.144049 6.870477 5.060904 4.652861 3.406515 40 H 6.963082 6.198408 5.912244 4.625300 3.407773 41 H 4.486694 3.783181 4.063897 2.667306 2.150992 42 H 2.682077 3.844418 6.018031 5.833252 7.026686 43 H 2.811280 3.492220 5.173214 5.376348 6.697172 26 27 28 29 30 26 C 0.000000 27 C 1.386774 0.000000 28 C 2.410208 1.401825 0.000000 29 C 2.795813 2.433126 1.402709 0.000000 30 C 2.421465 2.794624 2.409354 1.385603 0.000000 31 C 3.716251 2.449686 1.429790 2.451271 3.715953 32 H 12.403599 13.649892 13.865488 12.869530 11.544624 33 H 9.518501 10.875795 11.444307 10.765096 9.393517 34 H 9.075608 10.358785 10.713686 9.862670 8.508810 35 H 11.439121 12.483243 12.374280 11.199344 10.030464 36 H 6.237490 7.312374 7.307871 6.227530 4.929214 37 H 2.884665 4.214136 5.254231 5.292655 4.304646 38 H 1.084913 2.131865 3.387019 3.880578 3.411778 39 H 2.150007 1.084840 2.159282 3.414794 3.879433 40 H 3.880807 3.414615 2.159891 1.085023 2.149968 41 H 3.400462 3.879164 3.396939 2.147449 1.084617 42 H 8.182980 9.340947 9.491524 8.520595 7.238310 43 H 7.648539 8.913051 9.322808 8.566965 7.245317 31 32 33 34 35 31 C 0.000000 32 H 15.221601 0.000000 33 H 12.865240 4.164876 0.000000 34 H 12.103071 4.948922 3.521795 0.000000 35 H 13.595134 5.499062 6.982673 4.268912 0.000000 36 H 8.625603 6.668199 5.406876 4.530372 5.887375 37 H 6.585168 10.664758 7.254117 7.086299 10.273845 38 H 4.579462 12.402314 9.232557 9.006407 11.729416 39 H 2.671546 14.534005 11.588159 11.188987 13.475130 40 H 2.673278 13.214958 11.405152 10.364713 11.301599 41 H 4.595656 10.800816 8.973842 7.928041 9.123749 42 H 10.816165 4.593029 3.831283 4.512585 6.117943 43 H 10.700544 5.155116 2.776581 4.420791 7.172685 36 37 38 39 40 36 H 0.000000 37 H 5.537836 0.000000 38 H 6.582743 2.227511 0.000000 39 H 8.309615 4.662611 2.456658 0.000000 40 H 6.561819 6.316568 4.965532 4.308506 0.000000 41 H 4.134040 4.786859 4.305345 4.963989 2.482758 42 H 2.684346 6.990758 8.316082 10.249588 8.896560 43 H 3.388503 5.995656 7.555459 9.705164 9.138918 41 42 43 41 H 0.000000 42 H 6.551774 0.000000 43 H 6.787092 1.784443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399028 0.0578303 0.0549729 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3925205155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3477319730 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000926 -0.001420 0.001006 Rot= 1.000000 0.000038 0.000009 -0.000026 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2064 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2097 379. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147011 A.U. after 9 cycles NFock= 9 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 0.000019245 0.000034784 0.000053132 2 9 -0.000007590 -0.000039343 -0.000051236 3 9 -0.000033610 0.000018852 -0.000047222 4 8 -0.000038673 0.000003099 -0.000038265 5 1 0.000025103 0.000017471 0.000014898 6 7 -0.000038960 0.000106200 -0.000059142 7 7 0.000026515 -0.000202509 -0.000111818 8 7 0.000093872 -0.000084118 0.000106252 9 7 0.000039725 0.000033095 0.000016935 10 7 0.000078939 0.000009833 0.000042156 11 6 0.000059870 0.000144048 -0.000214920 12 6 -0.000026893 0.000024511 0.000200006 13 6 -0.000013068 0.000011988 0.000017011 14 6 -0.000185037 0.000058261 0.000083398 15 6 0.000036699 -0.000066392 -0.000017951 16 6 0.000060297 0.000033608 0.000010723 17 6 -0.000031476 0.000073049 0.000018217 18 6 0.000000794 -0.000069895 0.000011080 19 6 -0.000013612 0.000074861 0.000032572 20 6 0.000035001 0.000000329 0.000023040 21 6 0.000010614 -0.000080835 0.000001769 22 6 0.000006846 -0.000045232 -0.000051508 23 6 -0.000013392 -0.000011613 -0.000101282 24 6 -0.000010588 0.000008247 0.000085695 25 6 -0.000005414 0.000028839 -0.000006277 26 6 0.000006492 -0.000021328 -0.000054093 27 6 -0.000006475 0.000034279 0.000051073 28 6 0.000081517 -0.000029037 -0.000001792 29 6 -0.000009005 0.000034540 0.000043402 30 6 0.000022883 -0.000066838 -0.000038740 31 6 -0.000159502 -0.000008007 -0.000054369 32 1 0.000006307 0.000004205 -0.000030728 33 1 0.000002511 0.000005022 0.000036224 34 1 -0.000012955 -0.000009748 0.000049717 35 1 -0.000000981 -0.000003882 -0.000012461 36 1 -0.000028007 -0.000015284 0.000008368 37 1 -0.000000705 -0.000012256 -0.000006308 38 1 -0.000007909 0.000003573 0.000002428 39 1 0.000003037 0.000002450 -0.000007396 40 1 0.000006070 -0.000010356 -0.000002312 41 1 -0.000004159 0.000006261 -0.000000950 42 1 0.000034084 -0.000002936 -0.000013687 43 1 -0.000008411 0.000008202 0.000014363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214920 RMS 0.000056055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208800 RMS 0.000047418 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= -6.04D-07 DEPred=-2.39D-06 R= 2.53D-01 Trust test= 2.53D-01 RLast= 2.08D-02 DXMaxT set to 3.87D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00368 0.00661 0.01046 0.01161 0.01225 Eigenvalues --- 0.01331 0.01453 0.01569 0.01692 0.01783 Eigenvalues --- 0.01791 0.01833 0.01983 0.02020 0.02052 Eigenvalues --- 0.02064 0.02085 0.02122 0.02132 0.02142 Eigenvalues --- 0.02147 0.02166 0.02167 0.02183 0.02197 Eigenvalues --- 0.02199 0.02203 0.02239 0.02284 0.02329 Eigenvalues --- 0.02346 0.02460 0.02494 0.02521 0.02905 Eigenvalues --- 0.03233 0.05465 0.05503 0.06393 0.07159 Eigenvalues --- 0.07857 0.08454 0.09209 0.11666 0.12744 Eigenvalues --- 0.15763 0.15950 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16019 0.16068 Eigenvalues --- 0.16215 0.17317 0.19363 0.22038 0.22321 Eigenvalues --- 0.22718 0.22952 0.23283 0.23453 0.23573 Eigenvalues --- 0.23709 0.24023 0.24824 0.24875 0.24955 Eigenvalues --- 0.24992 0.25050 0.25489 0.25598 0.25894 Eigenvalues --- 0.27005 0.28401 0.29394 0.32789 0.34360 Eigenvalues --- 0.34423 0.34862 0.34896 0.35099 0.35240 Eigenvalues --- 0.35300 0.35312 0.35375 0.35515 0.35634 Eigenvalues --- 0.35730 0.35801 0.35951 0.37054 0.37351 Eigenvalues --- 0.40626 0.40935 0.41372 0.41561 0.42314 Eigenvalues --- 0.43200 0.43581 0.44307 0.45326 0.45478 Eigenvalues --- 0.46200 0.46522 0.46697 0.46736 0.48175 Eigenvalues --- 0.48460 0.49544 0.51258 0.51304 0.52270 Eigenvalues --- 0.53188 0.53847 0.54223 0.55788 0.56582 Eigenvalues --- 0.60168 0.68414 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.61971995D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60794 0.55342 -0.16519 -0.01400 0.01591 RFO-DIIS coefs: 0.00192 Iteration 1 RMS(Cart)= 0.00353680 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35891 -0.00004 -0.00005 -0.00000 -0.00005 3.35886 R2 3.18192 -0.00007 0.00008 -0.00026 -0.00017 3.18175 R3 2.55223 0.00006 -0.00003 0.00012 0.00009 2.55232 R4 2.60080 -0.00004 -0.00012 0.00017 0.00005 2.60084 R5 1.82761 -0.00003 0.00002 -0.00008 -0.00006 1.82755 R6 2.66584 -0.00002 -0.00008 0.00011 0.00003 2.66586 R7 2.56880 -0.00001 0.00001 0.00000 0.00001 2.56881 R8 2.49541 0.00021 -0.00009 0.00024 0.00015 2.49556 R9 2.55386 0.00012 -0.00007 0.00015 0.00008 2.55394 R10 2.49504 0.00001 -0.00001 0.00002 0.00001 2.49505 R11 2.54401 -0.00012 0.00004 -0.00014 -0.00010 2.54391 R12 2.71902 0.00010 -0.00002 0.00014 0.00011 2.71913 R13 2.53776 0.00003 -0.00006 0.00015 0.00009 2.53784 R14 2.52615 0.00003 0.00003 -0.00001 0.00002 2.52617 R15 2.19762 0.00002 -0.00000 0.00002 0.00001 2.19764 R16 2.04376 0.00003 -0.00002 0.00005 0.00003 2.04379 R17 2.04016 0.00001 0.00001 -0.00002 -0.00000 2.04015 R18 2.92845 0.00015 0.00001 0.00021 0.00022 2.92867 R19 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05526 R20 2.06435 -0.00000 -0.00001 0.00001 -0.00000 2.06435 R21 2.94874 -0.00003 0.00039 -0.00060 -0.00022 2.94852 R22 2.79050 -0.00006 -0.00001 -0.00006 -0.00007 2.79043 R23 2.64026 -0.00006 0.00002 -0.00009 -0.00006 2.64020 R24 2.63690 0.00006 0.00011 -0.00011 -0.00000 2.63689 R25 2.62380 0.00001 -0.00002 0.00003 0.00001 2.62381 R26 2.04768 0.00001 -0.00000 0.00001 0.00000 2.04768 R27 2.64157 -0.00004 0.00002 -0.00008 -0.00006 2.64151 R28 2.61834 0.00005 -0.00009 0.00022 0.00013 2.61847 R29 2.06113 0.00001 0.00000 0.00001 0.00001 2.06113 R30 2.58872 0.00003 0.00000 0.00004 0.00004 2.58876 R31 2.60956 -0.00004 0.00005 -0.00010 -0.00005 2.60951 R32 2.04988 -0.00001 -0.00002 0.00002 -0.00001 2.04988 R33 2.65737 0.00003 -0.00006 0.00015 0.00008 2.65745 R34 2.04537 0.00001 -0.00001 0.00002 0.00001 2.04539 R35 2.77626 -0.00003 0.00000 -0.00002 -0.00002 2.77623 R36 2.64927 -0.00001 0.00000 -0.00001 -0.00000 2.64927 R37 2.65115 -0.00004 0.00001 -0.00007 -0.00005 2.65110 R38 2.62062 0.00004 -0.00002 0.00008 0.00006 2.62068 R39 2.05019 -0.00001 0.00001 -0.00003 -0.00002 2.05017 R40 2.64907 -0.00002 0.00001 -0.00004 -0.00003 2.64904 R41 2.05005 -0.00001 0.00001 -0.00003 -0.00002 2.05003 R42 2.65074 -0.00001 -0.00001 0.00001 0.00000 2.65074 R43 2.70191 0.00001 0.00001 -0.00001 0.00000 2.70191 R44 2.61841 0.00004 -0.00001 0.00005 0.00004 2.61845 R45 2.05040 -0.00001 0.00001 -0.00003 -0.00002 2.05037 R46 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 A1 1.55078 0.00001 -0.00001 0.00004 0.00003 1.55081 A2 1.90354 -0.00002 0.00004 -0.00010 -0.00006 1.90348 A3 1.78699 0.00010 -0.00017 0.00032 0.00015 1.78715 A4 1.78434 0.00019 -0.00027 0.00057 0.00030 1.78464 A5 1.91717 -0.00010 0.00015 -0.00033 -0.00017 1.91700 A6 2.11021 0.00019 -0.00001 0.00029 0.00028 2.11049 A7 2.24816 -0.00009 -0.00014 0.00002 -0.00012 2.24804 A8 1.95506 -0.00002 -0.00002 0.00003 0.00001 1.95507 A9 2.01135 -0.00019 0.00028 -0.00057 -0.00030 2.01105 A10 2.15083 0.00008 -0.00012 0.00023 0.00011 2.15095 A11 2.12096 0.00011 -0.00015 0.00034 0.00018 2.12115 A12 1.92482 -0.00001 0.00001 0.00001 0.00002 1.92484 A13 2.21970 0.00004 -0.00006 0.00016 0.00010 2.21980 A14 2.13866 -0.00003 0.00005 -0.00018 -0.00012 2.13854 A15 1.92889 0.00011 0.00005 0.00017 0.00021 1.92910 A16 1.88100 -0.00002 0.00029 -0.00027 0.00001 1.88101 A17 1.91713 -0.00005 -0.00037 0.00026 -0.00011 1.91702 A18 1.92910 0.00003 0.00024 -0.00006 0.00019 1.92929 A19 1.89017 -0.00007 -0.00021 -0.00000 -0.00021 1.88996 A20 1.91776 0.00001 -0.00000 -0.00010 -0.00010 1.91766 A21 1.82811 -0.00001 -0.00025 0.00019 -0.00006 1.82805 A22 1.95665 -0.00005 -0.00015 0.00005 -0.00010 1.95655 A23 1.96021 -0.00004 0.00006 -0.00040 -0.00034 1.95988 A24 1.90688 0.00005 0.00033 -0.00023 0.00010 1.90698 A25 1.93960 -0.00002 0.00023 -0.00037 -0.00013 1.93947 A26 1.87286 0.00007 -0.00020 0.00071 0.00051 1.87337 A27 2.08546 -0.00015 -0.00024 0.00013 -0.00011 2.08535 A28 2.12770 0.00016 0.00025 -0.00006 0.00019 2.12790 A29 2.06535 -0.00001 0.00001 -0.00007 -0.00005 2.06530 A30 2.07171 0.00004 0.00003 0.00004 0.00007 2.07178 A31 2.13454 -0.00005 -0.00001 -0.00010 -0.00011 2.13442 A32 2.07525 0.00001 -0.00002 0.00009 0.00007 2.07532 A33 2.06516 -0.00000 0.00001 -0.00003 -0.00001 2.06515 A34 2.09035 0.00002 -0.00003 0.00012 0.00009 2.09044 A35 2.12687 -0.00002 0.00001 -0.00009 -0.00008 2.12679 A36 2.07853 0.00002 -0.00008 0.00021 0.00013 2.07866 A37 2.06126 -0.00002 0.00006 -0.00018 -0.00012 2.06114 A38 2.14257 -0.00000 0.00001 -0.00001 -0.00001 2.14256 A39 2.07419 -0.00002 0.00018 -0.00037 -0.00019 2.07400 A40 2.04706 0.00007 0.00024 -0.00026 -0.00002 2.04704 A41 2.08898 -0.00005 -0.00012 0.00004 -0.00008 2.08891 A42 2.14603 -0.00001 -0.00015 0.00026 0.00011 2.14615 A43 2.22154 -0.00012 0.00007 -0.00033 -0.00026 2.22128 A44 2.04696 0.00008 -0.00000 0.00015 0.00015 2.04711 A45 2.01466 0.00004 -0.00007 0.00017 0.00011 2.01477 A46 1.96854 0.00001 0.00003 -0.00006 -0.00002 1.96852 A47 2.19503 -0.00006 -0.00000 -0.00008 -0.00008 2.19495 A48 2.11809 0.00005 -0.00004 0.00015 0.00011 2.11820 A49 1.95181 0.00002 -0.00004 0.00010 0.00006 1.95187 A50 2.10199 -0.00002 -0.00001 -0.00003 -0.00005 2.10194 A51 2.22927 0.00000 0.00005 -0.00006 -0.00001 2.22926 A52 1.99850 -0.00002 0.00003 -0.00011 -0.00008 1.99842 A53 2.09970 -0.00000 -0.00005 0.00010 0.00005 2.09975 A54 2.18490 0.00003 0.00002 0.00001 0.00003 2.18492 A55 2.12062 0.00001 -0.00001 0.00003 0.00002 2.12064 A56 2.07898 -0.00001 0.00001 -0.00004 -0.00003 2.07895 A57 2.08358 0.00001 -0.00000 0.00001 0.00001 2.08359 A58 2.10347 -0.00001 -0.00000 -0.00001 -0.00001 2.10346 A59 2.10807 0.00001 -0.00001 0.00004 0.00003 2.10810 A60 2.07157 -0.00000 0.00002 -0.00004 -0.00002 2.07155 A61 2.08753 -0.00000 0.00000 -0.00002 -0.00001 2.08751 A62 2.10135 -0.00000 -0.00000 -0.00000 -0.00001 2.10134 A63 2.09430 0.00000 -0.00000 0.00002 0.00002 2.09432 A64 2.10058 0.00000 -0.00000 0.00002 0.00002 2.10061 A65 2.09072 0.00001 0.00002 -0.00002 -0.00001 2.09071 A66 2.09188 -0.00001 -0.00001 0.00000 -0.00001 2.09187 A67 2.08666 -0.00001 0.00000 -0.00002 -0.00002 2.08664 A68 2.09375 0.00001 0.00000 0.00002 0.00002 2.09377 A69 2.10278 0.00000 -0.00000 0.00000 -0.00000 2.10278 A70 2.10454 0.00001 -0.00000 0.00001 0.00001 2.10455 A71 2.07948 0.00000 0.00000 0.00001 0.00002 2.07950 A72 2.09917 -0.00001 -0.00000 -0.00003 -0.00003 2.09914 A73 3.14222 -0.00003 -0.00046 0.00014 -0.00032 3.14190 A74 3.13915 0.00015 0.00206 0.00070 0.00276 3.14190 D1 -0.00873 0.00003 0.00014 0.00058 0.00072 -0.00801 D2 3.07394 0.00003 0.00006 0.00077 0.00083 3.07477 D3 0.00183 -0.00002 -0.00014 -0.00057 -0.00071 0.00112 D4 3.12775 -0.00001 -0.00004 -0.00020 -0.00023 3.12752 D5 -2.88027 -0.00003 -0.00044 0.00034 -0.00011 -2.88038 D6 -0.81454 -0.00001 -0.00027 0.00021 -0.00007 -0.81461 D7 1.29584 0.00002 -0.00060 0.00088 0.00028 1.29612 D8 0.00359 -0.00002 -0.00072 0.00073 0.00001 0.00360 D9 3.13571 -0.00001 -0.00001 -0.00005 -0.00006 3.13565 D10 -0.01087 0.00002 0.00051 -0.00042 0.00010 -0.01077 D11 3.13027 0.00001 0.00018 -0.00016 0.00002 3.13029 D12 -0.01155 0.00000 -0.00024 0.00041 0.00017 -0.01138 D13 -3.03185 0.00002 -0.00025 0.00054 0.00029 -3.03156 D14 0.00491 0.00001 0.00060 -0.00071 -0.00011 0.00480 D15 -3.12739 -0.00000 -0.00009 0.00005 -0.00004 -3.12743 D16 0.01487 -0.00002 -0.00019 0.00001 -0.00018 0.01470 D17 -3.12629 -0.00001 0.00013 -0.00023 -0.00010 -3.12640 D18 3.02284 -0.00001 -0.00016 -0.00012 -0.00028 3.02256 D19 -0.11833 0.00000 0.00016 -0.00036 -0.00020 -0.11853 D20 1.75590 0.00006 0.00072 -0.00017 0.00056 1.75645 D21 -0.35377 -0.00003 0.00022 -0.00003 0.00019 -0.35357 D22 -2.44275 0.00001 0.00026 0.00010 0.00036 -2.44238 D23 -1.23911 0.00007 0.00068 0.00002 0.00070 -1.23841 D24 2.93441 -0.00002 0.00018 0.00016 0.00034 2.93475 D25 0.84543 0.00002 0.00022 0.00029 0.00051 0.84594 D26 0.01344 -0.00002 -0.00010 -0.00042 -0.00052 0.01291 D27 -3.07217 -0.00002 -0.00003 -0.00059 -0.00062 -3.07279 D28 -0.01224 0.00001 -0.00001 -0.00002 -0.00003 -0.01226 D29 -3.14025 0.00001 0.00012 0.00003 0.00015 -3.14010 D30 1.21185 -0.00006 -0.00353 0.00003 -0.00349 1.20835 D31 -0.88735 -0.00002 -0.00338 -0.00002 -0.00340 -0.89075 D32 -2.95067 -0.00011 -0.00348 -0.00053 -0.00401 -2.95468 D33 -2.99056 0.00000 -0.00298 -0.00024 -0.00322 -2.99378 D34 1.19343 0.00004 -0.00284 -0.00029 -0.00313 1.19030 D35 -0.86989 -0.00005 -0.00294 -0.00080 -0.00374 -0.87363 D36 -0.88891 -0.00002 -0.00297 -0.00039 -0.00336 -0.89226 D37 -2.98810 0.00002 -0.00283 -0.00044 -0.00326 -2.99136 D38 1.23177 -0.00007 -0.00293 -0.00095 -0.00387 1.22789 D39 -0.08317 -0.00000 -0.00075 0.00099 0.00024 -0.08293 D40 -3.11928 -0.00001 -0.00102 0.00094 -0.00009 -3.11936 D41 1.93530 -0.00001 -0.00094 0.00111 0.00017 1.93547 D42 -1.10081 -0.00002 -0.00121 0.00106 -0.00015 -1.10097 D43 -2.24327 0.00003 -0.00059 0.00096 0.00037 -2.24290 D44 1.00380 0.00002 -0.00086 0.00091 0.00005 1.00385 D45 0.14086 0.00001 -0.00045 0.00086 0.00041 0.14127 D46 -3.00792 0.00000 -0.00023 0.00046 0.00023 -3.00768 D47 -1.90065 0.00005 -0.00032 0.00111 0.00080 -1.89986 D48 1.23376 0.00005 -0.00010 0.00072 0.00062 1.23438 D49 2.29878 -0.00004 -0.00073 0.00116 0.00043 2.29921 D50 -0.85000 -0.00004 -0.00052 0.00077 0.00025 -0.84975 D51 -3.06578 -0.00002 -0.00007 -0.00025 -0.00032 -3.06609 D52 0.01272 -0.00000 -0.00019 0.00036 0.00017 0.01289 D53 -0.02591 0.00000 0.00021 -0.00020 0.00001 -0.02589 D54 3.05259 0.00002 0.00009 0.00041 0.00050 3.05309 D55 0.01760 0.00000 0.00060 -0.00043 0.00017 0.01777 D56 3.10847 0.00001 -0.00001 0.00051 0.00049 3.10896 D57 -3.01968 0.00000 0.00035 -0.00049 -0.00015 -3.01983 D58 0.07119 0.00001 -0.00027 0.00044 0.00017 0.07136 D59 3.13658 -0.00002 -0.00001 -0.00010 -0.00011 3.13647 D60 -0.04828 -0.00001 -0.00011 0.00003 -0.00007 -0.04835 D61 0.05590 -0.00003 0.00010 -0.00067 -0.00057 0.05533 D62 -3.12896 -0.00002 0.00001 -0.00054 -0.00053 -3.12949 D63 -3.10531 0.00001 -0.00006 0.00006 -0.00000 -3.10531 D64 0.07885 0.00000 0.00013 -0.00023 -0.00011 0.07874 D65 0.08016 -0.00000 0.00003 -0.00007 -0.00004 0.08012 D66 -3.01886 -0.00000 0.00022 -0.00037 -0.00014 -3.01901 D67 -0.03550 0.00001 -0.00007 0.00028 0.00021 -0.03529 D68 3.06144 0.00001 -0.00027 0.00059 0.00032 3.06175 D69 3.04985 -0.00000 -0.00043 0.00047 0.00004 3.04990 D70 -0.03985 -0.00002 0.00019 -0.00048 -0.00029 -0.04014 D71 0.06632 -0.00002 0.00063 -0.00138 -0.00075 0.06557 D72 -3.13889 -0.00002 0.00055 -0.00118 -0.00064 -3.13953 D73 -3.06821 -0.00002 0.00042 -0.00099 -0.00057 -3.06878 D74 0.00976 -0.00002 0.00033 -0.00079 -0.00046 0.00931 D75 0.00547 0.00002 0.00012 0.00047 0.00059 0.00606 D76 3.13271 0.00001 -0.00002 0.00043 0.00041 3.13312 D77 -3.11904 -0.00000 0.00001 0.00006 0.00007 -3.11897 D78 0.00821 -0.00000 -0.00013 0.00002 -0.00012 0.00809 D79 -2.97766 -0.00001 0.00012 -0.00061 -0.00049 -2.97815 D80 0.16107 -0.00001 0.00020 -0.00075 -0.00055 0.16053 D81 0.17905 -0.00000 0.00027 -0.00056 -0.00029 0.17876 D82 -2.96540 -0.00000 0.00035 -0.00070 -0.00035 -2.96575 D83 -3.13992 -0.00000 0.00007 -0.00016 -0.00009 -3.14001 D84 0.01469 -0.00000 0.00008 -0.00020 -0.00013 0.01457 D85 0.00453 -0.00000 -0.00001 -0.00002 -0.00003 0.00451 D86 -3.12404 -0.00000 -0.00000 -0.00007 -0.00007 -3.12411 D87 3.13997 0.00000 -0.00007 0.00014 0.00007 3.14004 D88 0.00085 0.00000 -0.00007 0.00016 0.00009 0.00094 D89 -0.00442 0.00000 0.00001 0.00000 0.00001 -0.00440 D90 3.13965 0.00000 0.00001 0.00002 0.00004 3.13969 D91 -0.00156 0.00000 0.00003 0.00001 0.00004 -0.00151 D92 -3.13888 -0.00000 -0.00001 -0.00000 -0.00001 -3.13890 D93 3.12728 0.00000 0.00002 0.00006 0.00008 3.12737 D94 -0.01004 0.00000 -0.00002 0.00005 0.00003 -0.01002 D95 -0.00159 -0.00000 -0.00006 0.00001 -0.00005 -0.00163 D96 -3.14135 -0.00001 -0.00013 0.00004 -0.00009 -3.14144 D97 3.13576 -0.00000 -0.00001 0.00002 0.00001 3.13577 D98 -0.00401 -0.00000 -0.00009 0.00005 -0.00004 -0.00404 D99 0.00170 0.00000 0.00006 -0.00003 0.00003 0.00174 D100 3.14142 0.00000 0.00000 0.00001 0.00002 3.14144 D101 3.14147 0.00001 0.00013 -0.00005 0.00008 3.14154 D102 -0.00200 0.00001 0.00007 -0.00001 0.00006 -0.00194 D103 0.00132 -0.00000 -0.00004 0.00002 -0.00002 0.00131 D104 3.14041 -0.00000 -0.00004 -0.00000 -0.00004 3.14038 D105 -3.13839 0.00000 0.00002 -0.00002 0.00000 -3.13838 D106 0.00071 -0.00000 0.00002 -0.00004 -0.00002 0.00068 Item Value Threshold Converged? Maximum Force 0.000209 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.021205 0.000006 NO RMS Displacement 0.003537 0.000004 NO Predicted change in Energy=-1.290962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174175 5.336135 7.759890 2 9 0 -0.077029 7.416665 1.247498 3 9 0 2.963436 10.134718 4.859317 4 8 0 2.664538 5.907348 5.074357 5 1 0 1.715704 5.732445 5.008032 6 7 0 4.857242 6.185266 1.574070 7 7 0 4.829194 8.201666 2.600813 8 7 0 4.673651 7.205813 3.501146 9 7 0 1.855911 7.718354 8.777560 10 7 0 -0.043611 9.146649 15.995032 11 6 0 4.938106 7.537802 1.464735 12 6 0 4.682019 6.015745 2.871966 13 6 0 4.381241 7.494691 4.880089 14 6 0 2.870919 7.299753 5.167779 15 6 0 2.039289 8.088823 4.109351 16 6 0 1.295524 7.387324 3.157148 17 6 0 0.634781 8.102904 2.167609 18 6 0 0.648034 9.500265 2.134073 19 6 0 1.417580 10.189204 3.057732 20 6 0 2.109299 9.478360 4.002659 21 6 0 2.509407 7.831662 6.496997 22 6 0 2.168048 7.108249 7.622612 23 6 0 1.765182 5.494394 9.385484 24 6 0 1.638557 6.842808 9.764061 25 6 0 1.281589 7.314640 11.108777 26 6 0 1.237419 6.440678 12.204065 27 6 0 0.896010 6.907754 13.464427 28 6 0 0.594992 8.265324 13.641800 29 6 0 0.639713 9.149396 12.553676 30 6 0 0.981940 8.671937 11.298738 31 6 0 0.242694 8.751127 14.939560 32 1 0 5.089754 8.048478 0.523505 33 1 0 4.558509 5.080568 3.397066 34 1 0 1.263181 6.304545 3.130690 35 1 0 0.015258 10.002498 1.401273 36 1 0 2.514320 8.909451 6.619561 37 1 0 1.617953 4.616840 10.001722 38 1 0 1.480597 5.389971 12.086216 39 1 0 0.864876 6.230214 14.311081 40 1 0 0.405381 10.198902 12.698150 41 1 0 1.019022 9.345045 10.449062 42 1 0 4.676947 8.523243 5.073758 43 1 0 4.943649 6.818347 5.527862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197762 0.000000 3 F 5.662389 5.447704 0.000000 4 O 2.789055 4.943590 4.243376 0.000000 5 H 2.817797 4.493563 4.578096 0.967097 0.000000 6 N 6.795899 5.096080 5.475173 4.139710 4.676152 7 N 6.471203 5.149633 3.509785 4.008498 4.646028 8 N 5.280150 5.262352 3.653484 2.863135 3.631937 9 N 2.609964 7.780046 4.734770 4.200873 4.262961 10 N 9.341100 14.848694 11.576820 11.708470 11.638993 11 C 7.219116 5.021299 4.708129 4.566931 5.118412 12 C 5.535609 5.220155 4.885595 2.988730 3.666342 13 C 4.221819 5.751347 2.996723 2.346161 3.197964 14 C 3.325701 4.906390 2.853198 1.410714 1.953585 15 C 4.574049 3.622265 2.366893 2.465970 2.542607 16 C 5.115138 2.351920 3.636961 2.782125 2.518124 17 C 6.426379 1.350630 4.098316 4.170080 3.854279 18 C 7.163721 2.377629 3.631883 5.061682 4.857574 19 C 6.799633 3.632874 2.374521 4.894484 4.873935 20 C 5.592765 4.076951 1.376307 3.769477 3.898406 21 C 2.816901 5.866781 2.862203 2.398115 2.693268 22 C 1.777433 6.765913 4.174681 2.860466 2.988893 23 C 1.683709 8.562458 6.592011 4.423255 4.384200 24 C 2.563913 8.706572 6.053800 4.890915 4.884534 25 C 3.990768 9.954953 7.059547 6.348798 6.317507 26 C 4.674207 11.078208 8.400618 7.290668 7.246603 27 C 6.053546 12.266179 9.419950 8.632599 8.576938 28 C 6.758019 12.441485 9.286343 9.123823 9.067162 29 C 6.314737 11.460616 8.097759 8.399464 8.352847 30 C 5.007238 10.184525 6.894359 7.015483 6.982264 31 C 8.181714 13.760654 10.532239 10.548680 10.484153 32 H 8.259702 5.255379 5.260503 5.583580 6.071178 33 H 4.978413 5.618382 5.497897 2.661578 3.331921 34 H 4.816349 2.565032 4.533128 2.428870 2.014072 35 H 8.177278 2.592044 4.546131 6.105775 5.842395 36 H 3.766250 6.148379 2.191219 3.379770 3.650778 37 H 2.419210 9.346038 7.661699 5.199968 5.117721 38 H 4.381900 11.136045 8.771517 7.129906 7.090364 39 H 6.740308 13.151124 10.439586 9.415949 9.355128 40 H 7.152730 11.793685 8.245912 9.035676 8.989111 41 H 4.963605 9.465134 5.970726 6.588849 6.568185 42 H 4.861772 6.202022 2.361981 3.300409 4.069623 43 H 3.853426 6.624705 3.920015 2.495984 3.445147 6 7 8 9 10 6 N 0.000000 7 N 2.262930 0.000000 8 N 2.188342 1.351486 0.000000 9 N 7.952899 6.872133 6.003574 0.000000 10 N 15.516194 14.284339 13.495058 7.598692 0.000000 11 C 1.359355 1.320321 2.080173 7.937879 15.444592 12 C 1.320595 2.207585 1.346180 6.764748 14.295070 13 C 3.587608 2.428081 1.438902 4.649473 12.076847 14 C 4.254680 3.352253 2.456895 3.773061 11.363755 15 C 4.241702 3.173640 2.844202 4.686475 12.113087 16 C 4.078837 3.668717 3.400444 5.657972 13.026887 17 C 4.675340 4.217881 4.346902 6.732792 13.883344 18 C 5.387045 4.402989 4.831044 6.983559 13.882709 19 C 5.483069 3.974694 4.438382 6.246092 13.061231 20 C 4.928864 3.315562 3.462930 5.095244 12.188604 21 C 5.697206 4.549568 3.748434 2.375050 9.922690 22 C 6.683451 5.787549 4.824318 1.342968 8.896287 23 C 8.429491 7.921443 6.783331 2.307336 7.765103 24 C 8.824299 7.958567 6.969052 1.336791 6.852909 25 C 10.245556 9.260549 8.330305 2.434626 5.384041 26 C 11.232326 10.403095 9.387967 3.708898 4.830605 27 C 12.553642 11.625930 10.659567 4.852340 3.507065 28 C 12.966245 11.825224 10.981388 5.054693 2.592730 29 C 12.129524 10.840177 10.099429 4.217353 3.508543 30 C 10.759677 9.522417 8.751039 2.833634 4.830351 31 C 14.370596 13.175075 12.363604 6.452855 1.162940 32 H 2.151582 2.099182 3.122430 8.871084 16.337857 33 H 2.152420 3.232420 2.130905 6.573558 14.015037 34 H 3.918491 4.073854 3.546946 5.851267 13.239205 35 H 6.168138 5.277866 5.825078 7.938194 14.618952 36 H 6.194146 4.691475 4.158077 2.551309 9.721046 37 H 9.163965 8.828165 7.635284 3.342841 7.694136 38 H 11.069754 10.444693 9.337897 4.063181 5.631579 39 H 13.348126 12.519299 11.502751 5.815202 3.488070 40 H 12.636198 11.203361 10.571736 4.860883 3.489737 41 H 10.172591 8.798849 8.136717 2.477988 5.650340 42 H 4.212654 2.498410 2.051522 4.724853 11.914131 43 H 4.005088 3.239489 2.081012 4.572163 11.826048 11 12 13 14 15 11 C 0.000000 12 C 2.088668 0.000000 13 C 3.460723 2.512033 0.000000 14 C 4.247642 3.193668 1.549787 0.000000 15 C 3.962418 3.579497 2.536094 1.560292 0.000000 16 C 4.019366 3.664820 3.535775 2.555812 1.397132 17 C 4.396815 4.607872 4.665130 3.827059 2.396498 18 C 4.764871 5.381394 5.049730 4.357389 2.798121 19 C 4.686328 5.301776 4.400531 3.861789 2.429820 20 C 4.267196 4.459490 3.141106 2.585323 1.395384 21 C 5.595408 4.599853 2.496338 1.476631 2.447039 22 C 6.765884 5.484729 3.545278 2.560646 3.649810 23 C 8.773894 7.155814 5.580639 4.719217 5.885897 24 C 8.958173 7.579425 5.639189 4.780516 5.804213 25 C 10.316369 9.005283 6.959656 6.149931 7.082756 26 C 11.411922 9.956602 8.039601 7.274315 8.299625 27 C 12.677858 11.284050 9.283436 8.537464 9.498392 28 C 12.948854 11.736853 9.575862 8.827299 9.642859 29 C 12.001584 10.949681 8.696034 7.934162 8.624978 30 C 10.660446 9.578958 7.358003 6.560472 7.290082 31 C 14.320962 13.145979 10.949848 10.222611 10.998174 32 H 1.081527 3.132653 4.448426 5.201259 4.707999 33 H 3.148968 1.079603 2.838798 3.302751 3.987909 34 H 4.219171 3.440756 3.768176 2.779387 2.178020 35 H 5.505741 6.311560 6.119891 5.444832 3.884911 36 H 5.859043 5.207391 2.917654 2.196807 2.683326 37 H 9.614342 7.885357 6.492219 5.668770 6.852170 38 H 11.374683 9.774616 8.048096 7.310612 8.439569 39 H 13.539926 12.061093 10.144326 9.421683 10.435947 40 H 12.402284 11.504014 9.178360 8.437443 8.993862 41 H 9.967119 9.050645 6.763267 5.958581 6.543009 42 H 3.750246 3.336984 1.087598 2.183462 2.841838 43 H 4.126336 2.786828 1.092407 2.158153 3.472981 16 17 18 19 20 16 C 0.000000 17 C 1.388460 0.000000 18 C 2.435251 1.397827 0.000000 19 C 2.806298 2.399529 1.385634 0.000000 20 C 2.397822 2.726443 2.372212 1.369913 0.000000 21 C 3.581277 4.725611 5.028325 4.310294 3.015531 22 C 4.558460 5.753025 6.177074 5.558203 4.327233 23 C 6.526556 7.757567 8.359305 7.886857 6.705610 24 C 6.638184 7.765404 8.140021 7.498137 6.353070 25 C 7.951974 8.999122 9.258708 8.549909 7.474203 26 C 9.096496 10.191006 10.541024 9.886320 8.789241 27 C 10.326161 11.362865 11.625813 10.924251 9.879531 28 C 10.544646 11.475409 11.573922 10.788905 9.832478 29 C 9.582783 10.438656 10.425512 9.584322 8.682614 30 C 8.248276 9.155426 9.208078 8.390832 7.426576 31 C 11.907714 12.794400 12.833784 12.026067 11.118854 32 H 4.665766 4.748982 4.942722 4.948724 4.799186 33 H 4.003218 5.103109 6.034956 6.006558 5.070103 34 H 1.083585 2.134597 3.403569 3.888411 3.398433 35 H 3.400193 2.139985 1.090705 2.178353 3.380375 36 H 3.973744 4.899291 4.894046 3.940461 2.708482 37 H 7.391058 8.630909 9.310665 8.905638 7.737219 38 H 9.151609 10.317663 10.799669 10.224977 9.080424 39 H 11.222059 12.289175 12.610305 11.942235 10.879459 40 H 9.986394 10.739559 10.589934 9.693416 8.890112 41 H 7.555206 8.382900 8.324708 7.450048 6.539311 42 H 4.049411 4.996148 5.082171 4.178906 2.941482 43 H 4.387806 5.613175 6.096131 5.467850 4.175579 21 22 23 24 25 21 C 0.000000 22 C 1.380892 0.000000 23 C 3.789465 2.423746 0.000000 24 C 3.522772 2.221852 1.406262 0.000000 25 C 4.800351 3.603020 2.552821 1.469119 0.000000 26 C 6.010276 4.722439 3.019666 2.505242 1.401933 27 C 7.211223 5.982063 4.403501 3.774692 2.421428 28 C 7.409538 6.328029 5.211873 4.260215 2.791311 29 C 6.474221 5.551349 4.966201 3.754995 2.421996 30 C 5.108418 4.167238 3.790882 2.476306 1.402901 31 C 8.789783 7.742336 6.616044 5.689983 4.221102 32 H 6.510591 7.734191 9.803611 9.937418 11.273359 33 H 4.623516 5.261276 6.620806 7.222897 8.671780 34 H 3.900922 4.652106 6.326990 6.665752 8.041797 35 H 6.074513 7.191401 9.334499 9.085977 10.152035 36 H 1.084747 2.090538 4.458044 3.863400 4.920987 37 H 4.838684 3.488536 1.082371 2.238714 2.935445 38 H 6.185441 4.832063 2.717692 2.743736 2.167797 39 H 8.144264 6.870577 5.060977 4.652875 3.406521 40 H 6.963121 6.198405 5.912293 4.625253 3.407758 41 H 4.486691 3.783165 4.063922 2.667253 2.150979 42 H 2.683677 3.846224 6.020239 5.835634 7.029270 43 H 2.809193 3.489410 5.170759 5.373046 6.693549 26 27 28 29 30 26 C 0.000000 27 C 1.386806 0.000000 28 C 2.410213 1.401809 0.000000 29 C 2.795824 2.433129 1.402711 0.000000 30 C 2.421446 2.794626 2.409358 1.385625 0.000000 31 C 3.716260 2.449666 1.429790 2.451263 3.715958 32 H 12.404071 13.651234 13.868654 12.874000 11.548527 33 H 9.510140 10.867578 11.437076 10.758988 9.387555 34 H 9.074433 10.357837 10.713289 9.862786 8.508857 35 H 11.440304 12.484905 12.376767 11.202402 10.033179 36 H 6.237949 7.312859 7.308253 6.227796 4.929432 37 H 2.884703 4.214240 5.254337 5.292777 4.304716 38 H 1.084901 2.131870 3.387003 3.880577 3.411757 39 H 2.150024 1.084829 2.159270 3.414791 3.879424 40 H 3.880806 3.414609 2.159896 1.085011 2.149976 41 H 3.400453 3.879168 3.396936 2.147453 1.084619 42 H 8.185885 9.343908 9.494220 8.522939 7.240549 43 H 7.645290 8.909570 9.318827 8.562693 7.241128 31 32 33 34 35 31 C 0.000000 32 H 15.225319 0.000000 33 H 12.858011 4.165100 0.000000 34 H 12.102751 4.947866 3.525375 0.000000 35 H 13.597900 5.508101 6.989257 4.268847 0.000000 36 H 8.625993 6.673532 5.405879 4.530243 5.888173 37 H 6.585281 10.661432 7.244542 7.084157 10.273347 38 H 4.579448 12.401208 9.223373 9.004730 11.729904 39 H 2.671535 14.534543 11.579307 11.187731 13.476466 40 H 2.673283 13.220804 11.399824 10.365237 11.305318 41 H 4.595650 10.805953 8.969079 7.928607 9.127008 42 H 10.818900 4.593540 3.831101 4.511312 6.116100 43 H 10.696480 5.155401 2.776419 4.422248 7.173326 36 37 38 39 40 36 H 0.000000 37 H 5.537960 0.000000 38 H 6.583286 2.227491 0.000000 39 H 8.310143 4.662691 2.456653 0.000000 40 H 6.561978 6.316683 4.965518 4.308500 0.000000 41 H 4.134094 4.786936 4.305338 4.963983 2.482746 42 H 2.686190 6.993015 8.319172 10.252708 8.898621 43 H 3.386173 5.993522 7.552814 9.701919 9.134389 41 42 43 41 H 0.000000 42 H 6.553599 0.000000 43 H 6.782706 1.784380 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396859 0.0578327 0.0549666 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2169913548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1722233982 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.000948 0.000751 -0.000660 Rot= 1.000000 -0.000018 -0.000014 0.000023 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2840 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2318 1443. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147152 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029301 0.000009956 0.000036459 2 9 0.000006730 -0.000011930 -0.000025639 3 9 -0.000032452 0.000002895 -0.000028438 4 8 0.000003642 0.000020078 -0.000023105 5 1 -0.000002863 0.000008844 0.000008240 6 7 -0.000033133 0.000035140 -0.000023838 7 7 -0.000033284 -0.000047980 -0.000050380 8 7 0.000044791 -0.000029174 0.000030530 9 7 0.000007697 0.000017607 0.000010026 10 7 -0.000015880 -0.000004771 -0.000000919 11 6 0.000053067 0.000063913 -0.000056874 12 6 -0.000019702 -0.000007066 0.000083105 13 6 0.000009150 -0.000020281 0.000019599 14 6 -0.000132621 0.000036300 0.000021031 15 6 0.000040675 -0.000059417 -0.000041673 16 6 0.000037781 0.000009743 0.000002076 17 6 -0.000033255 0.000051049 0.000025014 18 6 -0.000004128 -0.000039481 0.000002252 19 6 -0.000012603 0.000022236 -0.000004816 20 6 0.000048325 0.000017470 0.000036347 21 6 0.000028456 -0.000040303 0.000002953 22 6 0.000035754 -0.000025681 -0.000008360 23 6 0.000032647 -0.000006740 -0.000044796 24 6 -0.000029796 0.000011068 0.000033843 25 6 0.000002136 0.000016162 -0.000010832 26 6 0.000006655 -0.000006436 -0.000024495 27 6 -0.000008980 0.000016778 0.000015368 28 6 -0.000007161 -0.000018292 -0.000021123 29 6 -0.000009037 0.000010444 0.000020168 30 6 0.000017292 -0.000029719 -0.000015971 31 6 0.000029678 0.000011913 0.000015178 32 1 0.000004706 0.000002257 -0.000011967 33 1 0.000005291 -0.000002396 0.000014478 34 1 -0.000005004 -0.000006566 0.000022929 35 1 0.000001025 0.000004688 -0.000008981 36 1 -0.000020087 -0.000003895 0.000006966 37 1 0.000002491 -0.000006839 -0.000004158 38 1 -0.000003761 -0.000003825 0.000000985 39 1 -0.000000310 -0.000002016 -0.000002788 40 1 0.000000672 -0.000002721 -0.000001005 41 1 -0.000001108 0.000004436 -0.000000503 42 1 0.000005887 0.000002037 0.000002478 43 1 0.000009917 0.000000516 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132621 RMS 0.000026934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076196 RMS 0.000017731 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= -1.41D-06 DEPred=-1.29D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 6.5101D-01 3.4274D-02 Trust test= 1.10D+00 RLast= 1.14D-02 DXMaxT set to 3.87D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00359 0.00614 0.01007 0.01162 0.01227 Eigenvalues --- 0.01345 0.01453 0.01559 0.01686 0.01783 Eigenvalues --- 0.01792 0.01833 0.01960 0.02021 0.02060 Eigenvalues --- 0.02061 0.02092 0.02112 0.02123 0.02133 Eigenvalues --- 0.02165 0.02166 0.02168 0.02186 0.02197 Eigenvalues --- 0.02200 0.02233 0.02250 0.02282 0.02329 Eigenvalues --- 0.02439 0.02493 0.02508 0.02830 0.02991 Eigenvalues --- 0.03276 0.05482 0.05539 0.06246 0.07107 Eigenvalues --- 0.07993 0.08459 0.09192 0.11894 0.12802 Eigenvalues --- 0.15744 0.15873 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16024 0.16066 Eigenvalues --- 0.16156 0.17076 0.19470 0.22030 0.22327 Eigenvalues --- 0.22765 0.23008 0.23321 0.23561 0.23697 Eigenvalues --- 0.23847 0.24009 0.24741 0.24932 0.24969 Eigenvalues --- 0.25029 0.25033 0.25488 0.25894 0.25936 Eigenvalues --- 0.26917 0.28065 0.29707 0.33300 0.33929 Eigenvalues --- 0.34383 0.34522 0.34894 0.35018 0.35256 Eigenvalues --- 0.35298 0.35311 0.35377 0.35539 0.35674 Eigenvalues --- 0.35730 0.35826 0.35975 0.36154 0.37099 Eigenvalues --- 0.40392 0.41017 0.41544 0.41929 0.42317 Eigenvalues --- 0.43140 0.43440 0.44238 0.45317 0.45400 Eigenvalues --- 0.46197 0.46531 0.46557 0.46781 0.47897 Eigenvalues --- 0.48462 0.49351 0.51308 0.51465 0.52255 Eigenvalues --- 0.53471 0.53846 0.54364 0.55731 0.56542 Eigenvalues --- 0.59915 0.66650 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-9.17430627D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67623 -0.35607 -0.08083 -0.20585 -0.03047 RFO-DIIS coefs: -0.00484 0.00183 Iteration 1 RMS(Cart)= 0.00388771 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35886 -0.00001 0.00026 -0.00016 0.00009 3.35895 R2 3.18175 -0.00004 -0.00009 -0.00019 -0.00028 3.18147 R3 2.55232 0.00002 0.00001 0.00008 0.00008 2.55240 R4 2.60084 -0.00004 -0.00003 0.00008 0.00005 2.60089 R5 1.82755 0.00000 -0.00015 0.00008 -0.00007 1.82748 R6 2.66586 -0.00003 0.00047 -0.00029 0.00018 2.66604 R7 2.56881 0.00001 0.00009 -0.00001 0.00007 2.56888 R8 2.49556 0.00008 -0.00014 0.00026 0.00011 2.49568 R9 2.55394 0.00005 -0.00010 0.00019 0.00008 2.55402 R10 2.49505 -0.00001 -0.00005 0.00001 -0.00004 2.49501 R11 2.54391 -0.00004 0.00005 -0.00013 -0.00008 2.54383 R12 2.71913 0.00002 -0.00002 0.00006 0.00005 2.71918 R13 2.53784 0.00001 0.00004 0.00009 0.00012 2.53796 R14 2.52617 0.00000 0.00011 -0.00011 0.00000 2.52617 R15 2.19764 0.00000 0.00004 -0.00002 0.00002 2.19766 R16 2.04379 0.00001 -0.00007 0.00009 0.00002 2.04381 R17 2.04015 0.00001 -0.00006 0.00006 0.00000 2.04015 R18 2.92867 0.00004 0.00010 0.00021 0.00032 2.92899 R19 2.05526 0.00000 -0.00004 0.00004 -0.00000 2.05526 R20 2.06435 0.00001 -0.00007 0.00007 0.00000 2.06435 R21 2.94852 -0.00002 -0.00012 -0.00031 -0.00044 2.94809 R22 2.79043 -0.00002 -0.00002 -0.00000 -0.00002 2.79040 R23 2.64020 -0.00003 -0.00008 -0.00004 -0.00012 2.64007 R24 2.63689 0.00004 0.00011 0.00001 0.00011 2.63701 R25 2.62381 0.00002 0.00002 0.00003 0.00006 2.62387 R26 2.04768 0.00001 -0.00002 0.00004 0.00002 2.04770 R27 2.64151 -0.00003 0.00014 -0.00024 -0.00010 2.64141 R28 2.61847 0.00001 -0.00000 0.00013 0.00013 2.61860 R29 2.06113 0.00001 -0.00005 0.00006 0.00001 2.06115 R30 2.58876 0.00003 -0.00019 0.00020 0.00000 2.58877 R31 2.60951 -0.00001 -0.00001 -0.00009 -0.00010 2.60941 R32 2.04988 -0.00000 -0.00001 -0.00001 -0.00002 2.04986 R33 2.65745 0.00002 -0.00001 0.00014 0.00013 2.65758 R34 2.04539 0.00000 -0.00000 0.00002 0.00002 2.04540 R35 2.77623 -0.00003 0.00009 -0.00015 -0.00006 2.77617 R36 2.64927 -0.00001 0.00005 -0.00006 -0.00001 2.64926 R37 2.65110 -0.00002 0.00004 -0.00009 -0.00005 2.65104 R38 2.62068 0.00001 0.00001 0.00006 0.00007 2.62075 R39 2.05017 0.00000 -0.00007 0.00005 -0.00003 2.05014 R40 2.64904 -0.00001 0.00003 -0.00007 -0.00003 2.64900 R41 2.05003 -0.00000 -0.00004 0.00002 -0.00003 2.05000 R42 2.65074 -0.00000 0.00005 -0.00004 0.00001 2.65075 R43 2.70191 0.00001 -0.00011 0.00010 -0.00000 2.70191 R44 2.61845 0.00002 -0.00004 0.00008 0.00004 2.61850 R45 2.05037 -0.00000 -0.00004 0.00001 -0.00003 2.05034 R46 2.04963 0.00000 -0.00003 0.00004 0.00001 2.04964 A1 1.55081 0.00000 -0.00006 0.00006 -0.00000 1.55081 A2 1.90348 -0.00002 0.00001 -0.00024 -0.00023 1.90325 A3 1.78715 0.00004 -0.00041 0.00050 0.00009 1.78724 A4 1.78464 0.00006 -0.00044 0.00058 0.00015 1.78479 A5 1.91700 -0.00002 0.00020 -0.00025 -0.00005 1.91695 A6 2.11049 0.00004 -0.00015 0.00028 0.00013 2.11062 A7 2.24804 -0.00003 -0.00009 -0.00008 -0.00017 2.24788 A8 1.95507 -0.00001 0.00000 -0.00000 0.00000 1.95507 A9 2.01105 -0.00006 0.00052 -0.00068 -0.00016 2.01088 A10 2.15095 0.00003 -0.00025 0.00030 0.00005 2.15099 A11 2.12115 0.00004 -0.00027 0.00039 0.00013 2.12127 A12 1.92484 -0.00002 0.00013 -0.00015 -0.00002 1.92481 A13 2.21980 0.00002 -0.00000 0.00015 0.00015 2.21996 A14 2.13854 -0.00000 -0.00013 -0.00000 -0.00013 2.13841 A15 1.92910 0.00001 0.00003 0.00004 0.00007 1.92917 A16 1.88101 0.00000 0.00006 -0.00010 -0.00004 1.88097 A17 1.91702 -0.00001 0.00002 -0.00001 0.00001 1.91702 A18 1.92929 0.00000 0.00015 -0.00010 0.00006 1.92935 A19 1.88996 0.00000 -0.00015 0.00017 0.00002 1.88998 A20 1.91766 -0.00000 -0.00011 0.00000 -0.00011 1.91755 A21 1.82805 0.00002 -0.00024 0.00001 -0.00023 1.82782 A22 1.95655 -0.00003 0.00020 -0.00039 -0.00020 1.95636 A23 1.95988 -0.00001 -0.00050 -0.00009 -0.00059 1.95929 A24 1.90698 -0.00000 -0.00002 -0.00004 -0.00006 1.90693 A25 1.93947 -0.00004 -0.00033 -0.00023 -0.00057 1.93890 A26 1.87337 0.00007 0.00085 0.00071 0.00156 1.87492 A27 2.08535 -0.00006 0.00008 -0.00025 -0.00017 2.08518 A28 2.12790 0.00006 -0.00000 0.00034 0.00034 2.12823 A29 2.06530 -0.00000 -0.00009 -0.00005 -0.00014 2.06516 A30 2.07178 0.00002 0.00025 -0.00006 0.00018 2.07197 A31 2.13442 -0.00002 -0.00015 -0.00006 -0.00022 2.13421 A32 2.07532 0.00001 -0.00006 0.00014 0.00008 2.07539 A33 2.06515 -0.00000 -0.00006 0.00003 -0.00003 2.06512 A34 2.09044 0.00000 0.00024 -0.00010 0.00015 2.09059 A35 2.12679 0.00000 -0.00020 0.00010 -0.00010 2.12670 A36 2.07866 0.00000 -0.00010 0.00016 0.00006 2.07872 A37 2.06114 -0.00000 -0.00003 -0.00005 -0.00008 2.06106 A38 2.14256 -0.00000 0.00013 -0.00010 0.00004 2.14260 A39 2.07400 0.00000 0.00026 -0.00033 -0.00007 2.07393 A40 2.04704 0.00004 0.00009 0.00001 0.00010 2.04714 A41 2.08891 -0.00002 0.00002 -0.00017 -0.00016 2.08875 A42 2.14615 -0.00002 -0.00013 0.00020 0.00007 2.14622 A43 2.22128 -0.00000 -0.00013 -0.00008 -0.00021 2.22107 A44 2.04711 0.00001 0.00014 0.00008 0.00022 2.04733 A45 2.01477 -0.00001 -0.00001 -0.00000 -0.00001 2.01476 A46 1.96852 0.00000 -0.00002 -0.00001 -0.00003 1.96848 A47 2.19495 0.00001 0.00002 0.00003 0.00005 2.19500 A48 2.11820 -0.00001 0.00001 -0.00000 0.00000 2.11821 A49 1.95187 0.00001 0.00014 -0.00001 0.00013 1.95200 A50 2.10194 -0.00001 -0.00007 -0.00002 -0.00008 2.10186 A51 2.22926 0.00000 -0.00007 0.00002 -0.00005 2.22920 A52 1.99842 -0.00001 -0.00006 -0.00003 -0.00010 1.99832 A53 2.09975 -0.00001 0.00009 -0.00003 0.00005 2.09980 A54 2.18492 0.00001 -0.00002 0.00007 0.00005 2.18497 A55 2.12064 -0.00000 -0.00002 0.00002 -0.00001 2.12063 A56 2.07895 -0.00000 0.00002 -0.00003 -0.00002 2.07893 A57 2.08359 0.00001 0.00001 0.00002 0.00002 2.08361 A58 2.10346 -0.00000 0.00000 -0.00003 -0.00002 2.10344 A59 2.10810 0.00000 0.00007 0.00000 0.00008 2.10818 A60 2.07155 0.00000 -0.00008 0.00002 -0.00005 2.07150 A61 2.08751 0.00000 -0.00006 0.00005 -0.00001 2.08750 A62 2.10134 -0.00000 -0.00003 0.00000 -0.00003 2.10131 A63 2.09432 0.00000 0.00009 -0.00005 0.00004 2.09436 A64 2.10061 0.00000 0.00009 -0.00005 0.00004 2.10064 A65 2.09071 0.00000 -0.00006 0.00003 -0.00003 2.09068 A66 2.09187 -0.00000 -0.00002 0.00002 -0.00000 2.09186 A67 2.08664 -0.00000 -0.00007 0.00002 -0.00005 2.08659 A68 2.09377 0.00000 0.00009 -0.00004 0.00005 2.09382 A69 2.10278 0.00000 -0.00002 0.00002 -0.00000 2.10278 A70 2.10455 0.00000 0.00003 -0.00001 0.00002 2.10457 A71 2.07950 0.00000 0.00004 -0.00001 0.00003 2.07953 A72 2.09914 -0.00000 -0.00007 0.00001 -0.00005 2.09908 A73 3.14190 -0.00000 -0.00028 0.00016 -0.00011 3.14179 A74 3.14190 -0.00003 0.00123 -0.00337 -0.00214 3.13977 D1 -0.00801 -0.00000 0.00011 -0.00019 -0.00008 -0.00809 D2 3.07477 -0.00000 0.00027 0.00008 0.00035 3.07512 D3 0.00112 0.00001 -0.00034 0.00041 0.00007 0.00119 D4 3.12752 0.00000 -0.00018 0.00018 0.00000 3.12752 D5 -2.88038 -0.00001 0.00090 -0.00067 0.00023 -2.88016 D6 -0.81461 -0.00003 0.00084 -0.00092 -0.00008 -0.81469 D7 1.29612 0.00003 0.00172 -0.00034 0.00138 1.29750 D8 0.00360 -0.00002 -0.00001 -0.00094 -0.00095 0.00265 D9 3.13565 -0.00000 0.00015 -0.00017 -0.00002 3.13564 D10 -0.01077 0.00001 0.00002 0.00044 0.00046 -0.01032 D11 3.13029 0.00001 0.00020 0.00028 0.00048 3.13077 D12 -0.01138 -0.00001 0.00002 -0.00068 -0.00066 -0.01205 D13 -3.03156 -0.00000 0.00038 -0.00034 0.00004 -3.03152 D14 0.00480 0.00002 -0.00001 0.00102 0.00101 0.00581 D15 -3.12743 0.00000 -0.00016 0.00026 0.00010 -3.12733 D16 0.01470 -0.00000 -0.00002 0.00014 0.00013 0.01482 D17 -3.12640 0.00000 -0.00019 0.00029 0.00011 -3.12629 D18 3.02256 -0.00001 -0.00042 -0.00020 -0.00062 3.02194 D19 -0.11853 -0.00000 -0.00059 -0.00005 -0.00064 -0.11917 D20 1.75645 -0.00000 0.00027 -0.00034 -0.00007 1.75638 D21 -0.35357 -0.00001 0.00003 -0.00019 -0.00016 -0.35373 D22 -2.44238 0.00000 0.00012 -0.00012 -0.00000 -2.44238 D23 -1.23841 0.00001 0.00069 0.00007 0.00076 -1.23765 D24 2.93475 0.00000 0.00045 0.00023 0.00068 2.93543 D25 0.84594 0.00001 0.00054 0.00030 0.00083 0.84677 D26 0.01291 0.00000 0.00016 -0.00010 0.00006 0.01297 D27 -3.07279 -0.00000 0.00001 -0.00036 -0.00035 -3.07314 D28 -0.01226 0.00000 -0.00044 0.00043 -0.00001 -0.01227 D29 -3.14010 -0.00000 -0.00026 0.00003 -0.00023 -3.14033 D30 1.20835 -0.00001 -0.00073 -0.00004 -0.00077 1.20758 D31 -0.89075 0.00002 -0.00082 0.00043 -0.00039 -0.89113 D32 -2.95468 -0.00003 -0.00166 -0.00027 -0.00193 -2.95660 D33 -2.99378 -0.00000 -0.00054 -0.00020 -0.00075 -2.99453 D34 1.19030 0.00003 -0.00063 0.00027 -0.00036 1.18994 D35 -0.87363 -0.00003 -0.00147 -0.00043 -0.00190 -0.87553 D36 -0.89226 -0.00000 -0.00068 -0.00015 -0.00083 -0.89310 D37 -2.99136 0.00003 -0.00077 0.00032 -0.00045 -2.99181 D38 1.22789 -0.00003 -0.00160 -0.00038 -0.00199 1.22590 D39 -0.08293 0.00001 -0.00135 0.00014 -0.00121 -0.08414 D40 -3.11936 0.00000 -0.00121 -0.00026 -0.00147 -3.12084 D41 1.93547 0.00000 -0.00154 -0.00010 -0.00164 1.93383 D42 -1.10097 -0.00000 -0.00140 -0.00051 -0.00190 -1.10287 D43 -2.24290 -0.00001 -0.00144 0.00001 -0.00143 -2.24433 D44 1.00385 -0.00001 -0.00131 -0.00039 -0.00170 1.00215 D45 0.14127 0.00001 0.00116 0.00071 0.00187 0.14314 D46 -3.00768 0.00000 0.00060 0.00034 0.00093 -3.00675 D47 -1.89986 0.00002 0.00200 0.00091 0.00291 -1.89695 D48 1.23438 0.00001 0.00143 0.00054 0.00197 1.23635 D49 2.29921 0.00001 0.00168 0.00065 0.00234 2.30154 D50 -0.84975 0.00000 0.00112 0.00028 0.00140 -0.84835 D51 -3.06609 -0.00001 -0.00008 -0.00035 -0.00043 -3.06652 D52 0.01289 -0.00000 0.00047 -0.00012 0.00034 0.01323 D53 -0.02589 -0.00000 -0.00021 0.00006 -0.00014 -0.02604 D54 3.05309 0.00001 0.00034 0.00029 0.00063 3.05371 D55 0.01777 -0.00000 0.00068 -0.00054 0.00014 0.01790 D56 3.10896 0.00000 0.00009 0.00032 0.00041 3.10937 D57 -3.01983 -0.00000 0.00080 -0.00093 -0.00012 -3.01995 D58 0.07136 0.00000 0.00022 -0.00006 0.00015 0.07152 D59 3.13647 -0.00001 0.00055 -0.00093 -0.00038 3.13609 D60 -0.04835 0.00000 0.00006 0.00018 0.00024 -0.04811 D61 0.05533 -0.00002 0.00003 -0.00114 -0.00111 0.05422 D62 -3.12949 -0.00001 -0.00046 -0.00003 -0.00049 -3.12998 D63 -3.10531 0.00001 -0.00042 0.00071 0.00029 -3.10502 D64 0.07874 0.00001 -0.00050 0.00041 -0.00009 0.07866 D65 0.08012 -0.00000 0.00008 -0.00041 -0.00033 0.07979 D66 -3.01901 -0.00001 0.00001 -0.00072 -0.00071 -3.01972 D67 -0.03529 0.00000 -0.00008 0.00040 0.00032 -0.03497 D68 3.06175 0.00001 -0.00001 0.00072 0.00071 3.06247 D69 3.04990 0.00000 -0.00067 0.00071 0.00004 3.04994 D70 -0.04014 -0.00000 -0.00007 -0.00017 -0.00024 -0.04038 D71 0.06557 -0.00002 -0.00131 -0.00096 -0.00227 0.06330 D72 -3.13953 -0.00001 -0.00114 -0.00067 -0.00180 -3.14133 D73 -3.06878 -0.00001 -0.00075 -0.00059 -0.00135 -3.07012 D74 0.00931 -0.00001 -0.00058 -0.00030 -0.00088 0.00842 D75 0.00606 -0.00001 0.00053 -0.00058 -0.00005 0.00601 D76 3.13312 -0.00000 0.00034 -0.00016 0.00018 3.13330 D77 -3.11897 -0.00000 0.00035 -0.00033 0.00002 -3.11895 D78 0.00809 0.00000 0.00016 0.00009 0.00026 0.00835 D79 -2.97815 -0.00001 -0.00077 -0.00057 -0.00134 -2.97949 D80 0.16053 -0.00001 -0.00084 -0.00058 -0.00143 0.15910 D81 0.17876 -0.00001 -0.00057 -0.00101 -0.00158 0.17718 D82 -2.96575 -0.00001 -0.00064 -0.00103 -0.00167 -2.96742 D83 -3.14001 -0.00000 -0.00013 -0.00001 -0.00014 -3.14015 D84 0.01457 -0.00000 -0.00018 -0.00010 -0.00029 0.01428 D85 0.00451 -0.00000 -0.00006 0.00000 -0.00005 0.00445 D86 -3.12411 -0.00000 -0.00011 -0.00009 -0.00020 -3.12430 D87 3.14004 0.00000 0.00013 0.00002 0.00015 3.14019 D88 0.00094 0.00000 0.00015 -0.00000 0.00015 0.00109 D89 -0.00440 0.00000 0.00006 0.00000 0.00006 -0.00434 D90 3.13969 0.00000 0.00008 -0.00002 0.00006 3.13974 D91 -0.00151 -0.00000 0.00003 -0.00007 -0.00004 -0.00156 D92 -3.13890 -0.00000 -0.00002 0.00000 -0.00002 -3.13892 D93 3.12737 0.00000 0.00008 0.00002 0.00010 3.12747 D94 -0.01002 0.00000 0.00003 0.00009 0.00013 -0.00989 D95 -0.00163 0.00000 -0.00000 0.00013 0.00013 -0.00150 D96 -3.14144 0.00000 -0.00003 0.00023 0.00020 -3.14124 D97 3.13577 0.00000 0.00005 0.00006 0.00011 3.13587 D98 -0.00404 0.00000 0.00002 0.00015 0.00018 -0.00387 D99 0.00174 -0.00000 0.00001 -0.00013 -0.00012 0.00162 D100 3.14144 -0.00000 -0.00001 -0.00003 -0.00003 3.14140 D101 3.14154 -0.00000 0.00003 -0.00022 -0.00019 3.14135 D102 -0.00194 -0.00000 0.00002 -0.00012 -0.00010 -0.00204 D103 0.00131 0.00000 -0.00003 0.00006 0.00002 0.00133 D104 3.14038 0.00000 -0.00005 0.00008 0.00003 3.14040 D105 -3.13838 -0.00000 -0.00002 -0.00004 -0.00006 -3.13845 D106 0.00068 -0.00000 -0.00004 -0.00002 -0.00006 0.00062 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.014958 0.000006 NO RMS Displacement 0.003887 0.000004 NO Predicted change in Energy=-4.566758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171952 5.337591 7.758878 2 9 0 -0.070739 7.414249 1.240102 3 9 0 2.956976 10.137694 4.858719 4 8 0 2.661274 5.909583 5.074556 5 1 0 1.712580 5.734758 5.006610 6 7 0 4.858917 6.182798 1.578556 7 7 0 4.830175 8.200550 2.602392 8 7 0 4.673156 7.206022 3.503999 9 7 0 1.853829 7.719371 8.777782 10 7 0 -0.039132 9.143606 15.997831 11 6 0 4.941106 7.535147 1.467435 12 6 0 4.681872 6.015114 2.876503 13 6 0 4.378301 7.496790 4.882050 14 6 0 2.867339 7.302162 5.167490 15 6 0 2.037665 8.090088 4.107018 16 6 0 1.297147 7.387493 3.153190 17 6 0 0.637543 8.101861 2.161974 18 6 0 0.649008 9.499177 2.128133 19 6 0 1.415332 10.189476 3.053556 20 6 0 2.105937 9.479758 4.000146 21 6 0 2.504868 7.833761 6.496557 22 6 0 2.165177 7.109803 7.622263 23 6 0 1.764472 5.495114 9.384767 24 6 0 1.637668 6.843360 9.764134 25 6 0 1.282013 7.314461 11.109416 26 6 0 1.237626 6.439660 12.204017 27 6 0 0.897616 6.906133 13.465019 28 6 0 0.598314 8.263897 13.643671 29 6 0 0.643166 9.148792 12.556215 30 6 0 0.983977 8.671906 11.300647 31 6 0 0.247712 8.749084 14.942121 32 1 0 5.094421 8.044424 0.525705 33 1 0 4.557272 5.080787 3.402858 34 1 0 1.266020 6.304653 3.127334 35 1 0 0.017633 10.000300 1.393358 36 1 0 2.508360 8.911534 6.619229 37 1 0 1.618098 4.617227 10.000752 38 1 0 1.479387 5.388750 12.085196 39 1 0 0.866296 6.227937 14.311123 40 1 0 0.410140 10.198439 12.701662 41 1 0 1.021166 9.345663 10.451487 42 1 0 4.673696 8.525604 5.074796 43 1 0 4.939663 6.821425 5.531751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199765 0.000000 3 F 5.662876 5.447807 0.000000 4 O 2.787866 4.942768 4.243930 0.000000 5 H 2.818465 4.493050 4.577798 0.967058 0.000000 6 N 6.791946 5.092400 5.478874 4.138393 4.674584 7 N 6.469314 5.147142 3.514600 4.008023 4.645406 8 N 5.277409 5.260526 3.657218 2.862703 3.631455 9 N 2.610027 7.785480 4.735427 4.200141 4.263846 10 N 9.341038 14.858743 11.577767 11.707649 11.640261 11 C 7.216628 5.018455 4.712837 4.566335 5.117670 12 C 5.531393 5.217538 4.888774 2.987539 3.665058 13 C 4.219745 5.750179 2.999180 2.346159 3.197865 14 C 3.325416 4.906042 2.853702 1.410806 1.953486 15 C 4.574970 3.622338 2.367040 2.465688 2.542149 16 C 5.116615 2.351964 3.636958 2.781494 2.517793 17 C 6.428136 1.350674 4.098392 4.169497 3.853678 18 C 7.165434 2.377722 3.631875 5.061206 4.856713 19 C 6.800979 3.633030 2.374439 4.894313 4.873119 20 C 5.593743 4.077020 1.376334 3.769470 3.897784 21 C 2.816940 5.868566 2.862694 2.397709 2.693228 22 C 1.777482 6.769342 4.175194 2.859624 2.989520 23 C 1.683559 8.566601 6.592475 4.421986 4.385018 24 C 2.563952 8.712273 6.054445 4.889975 4.885555 25 C 3.990754 9.962091 7.060266 6.347880 6.318631 26 C 4.674054 11.084633 8.401489 7.289511 7.247423 27 C 6.053454 12.273732 9.420846 8.631539 8.577935 28 C 6.757988 12.450626 9.287076 9.122957 9.068460 29 C 6.314814 11.470515 8.098338 8.398836 8.354388 30 C 5.007302 10.193562 6.894904 7.014839 6.983739 31 C 8.181684 13.770567 10.532964 10.547838 10.485531 32 H 8.257515 5.252272 5.265497 5.582991 6.070413 33 H 4.972988 5.616142 5.500254 2.660129 3.330462 34 H 4.817377 2.565107 4.533125 2.427857 2.013920 35 H 8.179351 2.592095 4.546135 6.105245 5.841514 36 H 3.766303 6.150499 2.191830 3.379513 3.650440 37 H 2.419024 9.350107 7.662157 5.198635 5.118521 38 H 4.381700 11.140988 8.772555 7.128619 7.090873 39 H 6.740132 13.158153 10.440550 9.414748 9.355928 40 H 7.152828 11.804674 8.246322 9.035189 8.990808 41 H 4.963778 9.474822 5.971074 6.588474 6.569884 42 H 4.860704 6.200779 2.364879 3.300516 4.069604 43 H 3.849945 6.623733 3.921947 2.496305 3.445386 6 7 8 9 10 6 N 0.000000 7 N 2.262828 0.000000 8 N 2.188339 1.351531 0.000000 9 N 7.951130 6.872089 6.002076 0.000000 10 N 15.513631 14.284162 13.492802 7.598740 0.000000 11 C 1.359394 1.320301 2.080316 7.937657 15.444168 12 C 1.320655 2.207546 1.346138 6.762204 14.291416 13 C 3.587567 2.428231 1.438926 4.647497 12.074200 14 C 4.254387 3.352544 2.457116 3.772993 11.363748 15 C 4.241502 3.173990 2.844471 4.689058 12.116700 16 C 4.076392 3.666978 3.399035 5.661809 13.032819 17 C 4.673669 4.216856 4.346233 6.737550 13.891511 18 C 5.387369 4.403807 4.831702 6.988357 13.891309 19 C 5.485196 3.977503 4.440418 6.249838 13.067654 20 C 4.930816 3.318367 3.465061 5.097875 12.192570 21 C 5.696838 4.550396 3.748457 2.375064 9.922794 22 C 6.681465 5.787145 4.822791 1.343032 8.896374 23 C 8.425285 7.919503 6.780198 2.307322 7.765120 24 C 8.821365 7.957676 6.966706 1.336792 6.852866 25 C 10.242666 9.259809 8.327903 2.434634 5.384031 26 C 11.228542 10.401843 9.385120 3.708969 4.830576 27 C 12.550025 11.624852 10.656761 4.852410 3.506982 28 C 12.963438 11.824657 10.978906 5.054672 2.592738 29 C 12.127599 10.840147 10.097414 4.217286 3.508601 30 C 10.757783 9.522345 8.749090 2.833516 4.830402 31 C 14.367808 13.174549 12.361076 6.452828 1.162950 32 H 2.151653 2.099245 3.122598 8.871520 16.338551 33 H 2.152556 3.232359 2.130794 6.569668 14.009524 34 H 3.914393 4.071018 3.544421 5.854444 13.244349 35 H 6.168116 5.278392 5.825521 7.943801 14.629688 36 H 6.195120 4.693752 4.159300 2.551277 9.721200 37 H 9.159001 8.825722 7.631712 3.342831 7.694120 38 H 11.065317 10.443063 9.334858 4.063372 5.631479 39 H 13.343963 12.517904 11.499685 5.815278 3.487967 40 H 12.634892 11.203728 10.569999 4.860746 3.489877 41 H 10.171576 8.799325 8.135274 2.477790 5.650397 42 H 4.212688 2.498585 2.051511 4.723745 11.912404 43 H 4.005261 3.239617 2.081038 4.567866 11.820311 11 12 13 14 15 11 C 0.000000 12 C 2.088822 0.000000 13 C 3.460898 2.511919 0.000000 14 C 4.247964 3.193374 1.549955 0.000000 15 C 3.962995 3.579317 2.535991 1.560060 0.000000 16 C 4.017712 3.662832 3.534744 2.555424 1.397066 17 C 4.395931 4.606698 4.664568 3.826832 2.396597 18 C 4.766135 5.381705 5.049875 4.357243 2.798194 19 C 4.689597 5.303482 4.401492 3.861817 2.429920 20 C 4.270166 4.461140 3.142221 2.585411 1.395445 21 C 5.596114 4.599088 2.495983 1.476618 2.448239 22 C 6.765250 5.482183 3.543507 2.560458 3.651597 23 C 8.771368 7.151162 5.577927 4.718810 5.887543 24 C 8.956924 7.575792 5.636735 4.780348 5.806659 25 C 10.315303 9.001566 6.957035 6.149788 7.085632 26 C 11.410086 9.952165 8.036950 7.274104 8.302130 27 C 12.676257 11.279679 9.280700 8.537308 9.501244 28 C 12.948037 11.733046 9.573023 8.827177 9.646227 29 C 12.001549 10.946593 8.693282 7.934119 8.628697 30 C 10.660355 9.575968 7.355320 6.560402 7.293633 31 C 14.320222 13.142126 10.946919 10.222496 11.001712 32 H 1.081537 3.132818 4.448648 5.201636 4.708677 33 H 3.149139 1.079603 2.838505 3.302167 3.987500 34 H 4.216117 3.437266 3.766499 2.778756 2.177841 35 H 5.506637 6.311620 6.119964 5.444709 3.885021 36 H 5.861202 5.207821 2.918214 2.196928 2.684685 37 H 9.611147 7.880083 6.489354 5.668324 6.853678 38 H 11.372220 9.769763 8.045673 7.310418 8.441578 39 H 13.537844 12.056303 10.141578 9.421474 10.438557 40 H 12.402849 11.501376 9.175595 8.437417 8.997883 41 H 9.967803 9.048409 6.760719 5.958597 6.546910 42 H 3.750409 3.336932 1.087597 2.183650 2.841642 43 H 4.126509 2.786922 1.092409 2.158314 3.472890 16 17 18 19 20 16 C 0.000000 17 C 1.388491 0.000000 18 C 2.435166 1.397773 0.000000 19 C 2.806244 2.399586 1.385703 0.000000 20 C 2.397717 2.726474 2.372225 1.369915 0.000000 21 C 3.582715 4.727303 5.030005 4.311698 3.016706 22 C 4.561053 5.756093 6.180076 5.560552 4.328964 23 C 6.529323 7.761047 8.362746 7.889435 6.707319 24 C 6.642035 7.770259 8.144896 7.501853 6.355583 25 C 7.956576 9.005113 9.264833 8.554553 7.477237 26 C 9.100517 10.196355 10.546590 9.890584 8.792022 27 C 10.330787 11.369091 11.632311 10.929178 9.882682 28 C 10.550197 11.482908 11.581714 10.794718 9.836098 29 C 9.588886 10.446834 10.433968 9.590610 8.686515 30 C 8.254021 9.162987 9.215834 8.396643 7.430258 31 C 11.913611 12.802462 12.842194 12.032292 11.122666 32 H 4.664174 4.748098 4.944268 4.952471 4.802391 33 H 4.001455 5.102055 6.035034 6.007704 5.071168 34 H 1.083596 2.134680 3.403541 3.888391 3.398316 35 H 3.400136 2.139890 1.090712 2.178441 3.380432 36 H 3.975320 4.901291 4.896168 3.942318 2.710059 37 H 7.393679 8.634269 9.314006 8.908121 7.738828 38 H 9.154722 10.321823 10.804085 10.228471 9.082783 39 H 11.226295 12.294949 12.616397 11.946885 10.882431 40 H 9.993074 10.748600 10.599318 9.700333 8.894303 41 H 7.561464 8.391082 8.333084 7.456325 6.543280 42 H 4.048327 4.995461 5.082202 4.179811 2.942562 43 H 4.387017 5.612768 6.096286 5.468650 4.176429 21 22 23 24 25 21 C 0.000000 22 C 1.380841 0.000000 23 C 3.789356 2.423676 0.000000 24 C 3.522782 2.221907 1.406330 0.000000 25 C 4.800367 3.603068 2.552882 1.469085 0.000000 26 C 6.010368 4.722490 3.019586 2.505202 1.401927 27 C 7.211326 5.982139 4.403506 3.774674 2.421437 28 C 7.409535 6.328061 5.211943 4.260164 2.791294 29 C 6.474156 5.551385 4.966364 3.754965 2.422007 30 C 5.108315 4.167243 3.791013 2.476240 1.402872 31 C 8.789774 7.742366 6.616121 5.689930 4.221083 32 H 6.511623 7.734024 9.801557 9.936814 11.273076 33 H 4.621926 5.257604 6.614729 7.217796 8.666468 34 H 3.901869 4.654152 6.329240 6.668991 8.045720 35 H 6.076419 7.194871 9.338671 9.091792 10.159438 36 H 1.084738 2.090476 4.457970 3.863402 4.921011 37 H 4.838578 3.488472 1.082381 2.238758 2.935500 38 H 6.185676 4.832195 2.717518 2.743770 2.167826 39 H 8.144387 6.870636 5.060902 4.652835 3.406506 40 H 6.962968 6.198397 5.912468 4.625198 3.407747 41 H 4.486501 3.783166 4.064126 2.667218 2.150974 42 H 2.684001 3.845354 6.018580 5.834150 7.027590 43 H 2.807829 3.485854 5.165914 5.368120 6.688186 26 27 28 29 30 26 C 0.000000 27 C 1.386842 0.000000 28 C 2.410221 1.401792 0.000000 29 C 2.795858 2.433144 1.402716 0.000000 30 C 2.421433 2.794623 2.409350 1.385648 0.000000 31 C 3.716259 2.449627 1.429789 2.451265 3.715961 32 H 12.402947 13.650447 13.868821 12.875032 11.549410 33 H 9.504051 10.861494 11.431527 10.754201 9.382945 34 H 9.077732 10.361719 10.718107 9.868174 8.513900 35 H 11.447135 12.492928 12.386383 11.212749 10.042551 36 H 6.238171 7.313068 7.308248 6.227602 4.929183 37 H 2.884510 4.214182 5.254429 5.293011 4.304911 38 H 1.084886 2.131858 3.386976 3.880598 3.411753 39 H 2.150026 1.084815 2.159269 3.414804 3.879407 40 H 3.880825 3.414619 2.159917 1.084996 2.149985 41 H 3.400451 3.879168 3.396919 2.147445 1.084622 42 H 8.184347 9.342232 9.492252 8.520866 7.238554 43 H 7.640023 8.904047 9.312963 8.556846 7.235461 31 32 33 34 35 31 C 0.000000 32 H 15.225642 0.000000 33 H 12.852365 4.165295 0.000000 34 H 12.107906 4.944889 3.522230 0.000000 35 H 13.608360 5.509269 6.989136 4.268834 0.000000 36 H 8.625975 6.676124 5.405341 4.531288 5.890574 37 H 6.585387 10.658659 7.237806 7.086272 10.277461 38 H 4.579397 12.399311 9.216899 9.007092 11.735354 39 H 2.671514 14.533218 11.572792 11.191194 13.484051 40 H 2.673325 13.222564 11.395474 10.371204 11.316849 41 H 4.595642 10.807672 8.965288 7.934162 9.137031 42 H 10.816810 4.593775 3.830887 4.509710 6.116096 43 H 10.690431 5.155597 2.776370 4.420852 7.173418 36 37 38 39 40 36 H 0.000000 37 H 5.537900 0.000000 38 H 6.583737 2.226970 0.000000 39 H 8.310434 4.662499 2.456596 0.000000 40 H 6.561604 6.316962 4.965524 4.308519 0.000000 41 H 4.133572 4.787233 4.305361 4.963969 2.482714 42 H 2.687545 6.991218 8.318003 10.251113 8.896369 43 H 3.385617 5.988593 7.548093 9.696490 9.128441 41 42 43 41 H 0.000000 42 H 6.551510 0.000000 43 H 6.777182 1.784313 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398689 0.0578138 0.0549510 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1346345953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0898685824 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000590 -0.000190 -0.000292 Rot= 1.000000 0.000000 -0.000008 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3358 2671. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2776 1227. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147178 A.U. after 10 cycles NFock= 10 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 -0.000003575 0.000014824 -0.000006713 2 9 0.000000948 0.000013276 0.000003551 3 9 -0.000012950 -0.000048807 -0.000008694 4 8 0.000043169 0.000043772 -0.000025756 5 1 -0.000048400 -0.000005715 0.000016541 6 7 0.000075953 -0.000000018 0.000016983 7 7 0.000067945 0.000016285 0.000022600 8 7 -0.000027046 0.000020632 0.000001469 9 7 -0.000012589 -0.000008765 0.000015204 10 7 0.000066917 0.000006041 -0.000009916 11 6 -0.000111380 -0.000012846 0.000002038 12 6 -0.000018070 -0.000010450 -0.000015488 13 6 0.000006566 0.000012829 -0.000008641 14 6 -0.000060735 -0.000067774 0.000019810 15 6 0.000013215 0.000054413 -0.000034875 16 6 -0.000010536 -0.000041023 -0.000010710 17 6 0.000014009 0.000034679 0.000025896 18 6 -0.000013649 -0.000020961 -0.000013273 19 6 -0.000028644 -0.000015183 -0.000043969 20 6 0.000068093 -0.000011436 0.000069025 21 6 0.000023747 0.000001384 -0.000005482 22 6 0.000016599 -0.000015719 0.000006110 23 6 0.000004259 -0.000011065 0.000023034 24 6 -0.000000644 0.000019174 -0.000022689 25 6 0.000010982 -0.000001803 -0.000011227 26 6 -0.000016939 0.000010449 0.000013490 27 6 0.000012073 0.000001630 -0.000025969 28 6 0.000054870 0.000014690 -0.000002847 29 6 0.000011683 -0.000018944 -0.000000663 30 6 -0.000007644 0.000010792 0.000006414 31 6 -0.000128420 -0.000016041 0.000015037 32 1 0.000003374 0.000000238 0.000000268 33 1 -0.000001203 -0.000009467 -0.000007160 34 1 0.000008505 0.000001738 -0.000007202 35 1 0.000004016 0.000014143 -0.000002828 36 1 -0.000006533 0.000009769 0.000001137 37 1 0.000005038 0.000000195 -0.000003383 38 1 -0.000001061 -0.000010379 -0.000001877 39 1 0.000000949 -0.000004211 0.000006282 40 1 0.000000179 0.000006633 0.000002913 41 1 0.000000995 0.000000149 -0.000000974 42 1 -0.000011067 0.000026736 0.000009541 43 1 0.000006997 -0.000003862 -0.000007005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128420 RMS 0.000027697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112719 RMS 0.000019400 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= -2.56D-07 DEPred=-4.57D-07 R= 5.60D-01 Trust test= 5.60D-01 RLast= 9.69D-03 DXMaxT set to 3.87D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00324 0.00382 0.00963 0.01162 0.01245 Eigenvalues --- 0.01351 0.01486 0.01544 0.01695 0.01790 Eigenvalues --- 0.01797 0.01835 0.01904 0.02023 0.02060 Eigenvalues --- 0.02064 0.02107 0.02123 0.02131 0.02140 Eigenvalues --- 0.02165 0.02166 0.02168 0.02197 0.02200 Eigenvalues --- 0.02213 0.02258 0.02285 0.02296 0.02360 Eigenvalues --- 0.02448 0.02503 0.02510 0.02846 0.03264 Eigenvalues --- 0.04430 0.05406 0.05519 0.06131 0.07341 Eigenvalues --- 0.08014 0.08459 0.09226 0.11944 0.12888 Eigenvalues --- 0.15657 0.15788 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16054 0.16071 Eigenvalues --- 0.16196 0.16754 0.19180 0.22040 0.22328 Eigenvalues --- 0.22802 0.23018 0.23552 0.23556 0.23698 Eigenvalues --- 0.24011 0.24156 0.24797 0.24961 0.24983 Eigenvalues --- 0.25051 0.25177 0.25621 0.25893 0.26472 Eigenvalues --- 0.26873 0.28370 0.29681 0.33216 0.34229 Eigenvalues --- 0.34382 0.34841 0.34900 0.35083 0.35271 Eigenvalues --- 0.35305 0.35342 0.35384 0.35540 0.35727 Eigenvalues --- 0.35767 0.35875 0.36108 0.36362 0.37247 Eigenvalues --- 0.40422 0.41048 0.41560 0.42296 0.42551 Eigenvalues --- 0.43246 0.43869 0.44327 0.45390 0.45481 Eigenvalues --- 0.46367 0.46517 0.46691 0.46931 0.48122 Eigenvalues --- 0.48622 0.49603 0.51487 0.52064 0.52235 Eigenvalues --- 0.53840 0.54081 0.55496 0.55752 0.56853 Eigenvalues --- 0.59939 0.66506 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.48156372D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76249 0.91490 -0.24127 -0.32101 -0.09195 RFO-DIIS coefs: -0.01991 -0.00918 0.00594 Iteration 1 RMS(Cart)= 0.00168732 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35895 -0.00001 0.00016 -0.00011 0.00005 3.35901 R2 3.18147 0.00001 -0.00011 0.00006 -0.00005 3.18142 R3 2.55240 -0.00001 0.00004 -0.00004 -0.00000 2.55240 R4 2.60089 -0.00004 0.00002 -0.00005 -0.00003 2.60086 R5 1.82748 0.00005 -0.00014 0.00015 0.00001 1.82749 R6 2.66604 -0.00004 0.00035 -0.00028 0.00007 2.66611 R7 2.56888 -0.00001 0.00006 -0.00003 0.00002 2.56891 R8 2.49568 -0.00002 -0.00008 0.00007 -0.00000 2.49567 R9 2.55402 -0.00001 -0.00007 0.00008 0.00001 2.55403 R10 2.49501 0.00000 -0.00002 0.00001 -0.00002 2.49499 R11 2.54383 0.00002 0.00002 -0.00001 0.00001 2.54384 R12 2.71918 -0.00002 0.00001 -0.00004 -0.00003 2.71915 R13 2.53796 -0.00000 0.00005 -0.00003 0.00002 2.53798 R14 2.52617 -0.00003 0.00008 -0.00010 -0.00001 2.52616 R15 2.19766 -0.00002 0.00003 -0.00003 -0.00000 2.19766 R16 2.04381 0.00000 -0.00005 0.00005 -0.00000 2.04381 R17 2.04015 0.00001 -0.00006 0.00007 0.00000 2.04016 R18 2.92899 -0.00001 0.00003 0.00004 0.00007 2.92907 R19 2.05526 0.00002 -0.00004 0.00007 0.00003 2.05529 R20 2.06435 0.00000 -0.00005 0.00005 -0.00000 2.06435 R21 2.94809 -0.00002 -0.00014 -0.00002 -0.00016 2.94793 R22 2.79040 -0.00000 -0.00004 0.00004 -0.00000 2.79040 R23 2.64007 0.00002 -0.00006 0.00003 -0.00003 2.64005 R24 2.63701 -0.00007 0.00002 -0.00004 -0.00002 2.63699 R25 2.62387 0.00001 0.00001 0.00002 0.00003 2.62390 R26 2.04770 -0.00000 -0.00003 0.00003 0.00000 2.04770 R27 2.64141 -0.00002 0.00012 -0.00013 -0.00002 2.64139 R28 2.61860 -0.00001 0.00006 -0.00006 -0.00000 2.61860 R29 2.06115 0.00001 -0.00004 0.00004 0.00000 2.06115 R30 2.58877 0.00004 -0.00013 0.00013 -0.00001 2.58876 R31 2.60941 -0.00000 -0.00001 -0.00002 -0.00003 2.60938 R32 2.04986 0.00001 0.00000 0.00000 0.00001 2.04986 R33 2.65758 0.00001 0.00001 0.00001 0.00002 2.65760 R34 2.04540 -0.00000 -0.00000 0.00000 -0.00000 2.04540 R35 2.77617 -0.00001 0.00009 -0.00010 -0.00002 2.77615 R36 2.64926 -0.00000 0.00005 -0.00005 0.00000 2.64926 R37 2.65104 0.00001 0.00003 -0.00003 0.00000 2.65105 R38 2.62075 -0.00002 0.00001 -0.00001 -0.00000 2.62075 R39 2.05014 0.00001 -0.00007 0.00007 -0.00000 2.05014 R40 2.64900 0.00000 0.00003 -0.00003 -0.00000 2.64900 R41 2.05000 0.00001 -0.00004 0.00004 -0.00000 2.05000 R42 2.65075 -0.00001 0.00004 -0.00004 0.00000 2.65075 R43 2.70191 0.00002 -0.00009 0.00010 0.00000 2.70192 R44 2.61850 -0.00000 -0.00003 0.00003 -0.00000 2.61850 R45 2.05034 0.00001 -0.00003 0.00003 0.00000 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 -0.00000 2.04964 A1 1.55081 -0.00000 -0.00003 0.00002 -0.00002 1.55080 A2 1.90325 -0.00001 0.00009 -0.00018 -0.00009 1.90316 A3 1.78724 -0.00000 -0.00029 0.00029 -0.00001 1.78723 A4 1.78479 -0.00002 -0.00027 0.00025 -0.00002 1.78476 A5 1.91695 0.00001 0.00011 -0.00008 0.00002 1.91697 A6 2.11062 -0.00003 -0.00010 0.00006 -0.00004 2.11058 A7 2.24788 0.00002 -0.00002 0.00001 -0.00001 2.24787 A8 1.95507 0.00000 0.00001 -0.00001 -0.00000 1.95507 A9 2.01088 0.00001 0.00034 -0.00032 0.00002 2.01090 A10 2.15099 -0.00001 -0.00017 0.00015 -0.00002 2.15097 A11 2.12127 -0.00001 -0.00018 0.00017 -0.00000 2.12127 A12 1.92481 -0.00001 0.00011 -0.00013 -0.00002 1.92480 A13 2.21996 -0.00001 0.00001 0.00001 0.00002 2.21998 A14 2.13841 0.00002 -0.00012 0.00012 -0.00000 2.13841 A15 1.92917 -0.00001 0.00002 -0.00004 -0.00002 1.92915 A16 1.88097 0.00001 -0.00008 0.00006 -0.00002 1.88095 A17 1.91702 0.00000 0.00016 -0.00011 0.00005 1.91707 A18 1.92935 -0.00002 0.00004 -0.00015 -0.00010 1.92924 A19 1.88998 0.00002 -0.00005 0.00015 0.00010 1.89007 A20 1.91755 0.00000 -0.00009 0.00009 -0.00000 1.91755 A21 1.82782 0.00004 -0.00004 0.00009 0.00005 1.82787 A22 1.95636 0.00000 0.00029 -0.00024 0.00005 1.95641 A23 1.95929 0.00001 -0.00033 0.00027 -0.00006 1.95923 A24 1.90693 -0.00005 -0.00013 -0.00012 -0.00025 1.90668 A25 1.93890 -0.00004 -0.00029 -0.00004 -0.00033 1.93857 A26 1.87492 0.00003 0.00047 0.00003 0.00050 1.87542 A27 2.08518 0.00006 0.00017 -0.00009 0.00008 2.08525 A28 2.12823 -0.00009 -0.00013 0.00002 -0.00011 2.12813 A29 2.06516 0.00003 -0.00006 0.00007 0.00001 2.06517 A30 2.07197 -0.00003 0.00016 -0.00014 0.00001 2.07198 A31 2.13421 0.00002 -0.00009 0.00005 -0.00004 2.13417 A32 2.07539 0.00001 -0.00004 0.00007 0.00003 2.07542 A33 2.06512 0.00000 -0.00006 0.00005 -0.00001 2.06510 A34 2.09059 -0.00002 0.00020 -0.00018 0.00002 2.09061 A35 2.12670 0.00002 -0.00016 0.00017 0.00000 2.12670 A36 2.07872 -0.00001 -0.00000 -0.00004 -0.00005 2.07867 A37 2.06106 0.00002 -0.00008 0.00012 0.00004 2.06110 A38 2.14260 -0.00001 0.00008 -0.00007 0.00001 2.14261 A39 2.07393 0.00001 0.00006 0.00001 0.00007 2.07400 A40 2.04714 -0.00004 -0.00006 0.00003 -0.00003 2.04711 A41 2.08875 0.00005 0.00005 0.00002 0.00007 2.08882 A42 2.14622 -0.00001 -0.00001 -0.00004 -0.00005 2.14617 A43 2.22107 0.00004 -0.00013 0.00016 0.00003 2.22110 A44 2.04733 -0.00002 0.00009 -0.00006 0.00003 2.04736 A45 2.01476 -0.00002 0.00004 -0.00010 -0.00006 2.01470 A46 1.96848 0.00000 -0.00002 0.00002 -0.00000 1.96848 A47 2.19500 0.00003 -0.00001 0.00007 0.00006 2.19507 A48 2.11821 -0.00003 0.00004 -0.00009 -0.00006 2.11815 A49 1.95200 -0.00001 0.00012 -0.00009 0.00003 1.95203 A50 2.10186 0.00000 -0.00006 0.00003 -0.00002 2.10184 A51 2.22920 0.00001 -0.00006 0.00005 -0.00001 2.22920 A52 1.99832 0.00001 -0.00007 0.00006 -0.00001 1.99832 A53 2.09980 -0.00001 0.00010 -0.00010 -0.00000 2.09980 A54 2.18497 0.00000 -0.00003 0.00005 0.00001 2.18498 A55 2.12063 -0.00001 -0.00002 0.00001 -0.00001 2.12062 A56 2.07893 0.00001 0.00001 0.00000 0.00001 2.07895 A57 2.08361 -0.00000 0.00001 -0.00001 0.00000 2.08362 A58 2.10344 0.00000 0.00000 -0.00001 -0.00000 2.10343 A59 2.10818 -0.00000 0.00006 -0.00004 0.00002 2.10820 A60 2.07150 -0.00000 -0.00006 0.00004 -0.00002 2.07148 A61 2.08750 0.00001 -0.00006 0.00006 0.00000 2.08751 A62 2.10131 -0.00000 -0.00002 0.00001 -0.00001 2.10130 A63 2.09436 -0.00000 0.00008 -0.00007 0.00001 2.09437 A64 2.10064 -0.00000 0.00008 -0.00008 0.00001 2.10065 A65 2.09068 0.00000 -0.00006 0.00005 -0.00001 2.09067 A66 2.09186 0.00000 -0.00002 0.00003 0.00000 2.09187 A67 2.08659 0.00000 -0.00006 0.00005 -0.00001 2.08658 A68 2.09382 -0.00000 0.00008 -0.00007 0.00001 2.09383 A69 2.10278 -0.00000 -0.00002 0.00002 -0.00000 2.10278 A70 2.10457 -0.00000 0.00002 -0.00002 0.00000 2.10458 A71 2.07953 0.00000 0.00004 -0.00003 0.00001 2.07954 A72 2.09908 0.00000 -0.00006 0.00005 -0.00001 2.09907 A73 3.14179 0.00001 0.00001 0.00004 0.00005 3.14184 A74 3.13977 0.00011 0.00092 0.00112 0.00204 3.14180 D1 -0.00809 -0.00000 0.00022 -0.00040 -0.00018 -0.00826 D2 3.07512 -0.00001 0.00027 -0.00038 -0.00011 3.07501 D3 0.00119 0.00000 -0.00041 0.00057 0.00016 0.00135 D4 3.12752 0.00000 -0.00016 0.00025 0.00008 3.12761 D5 -2.88016 -0.00000 0.00072 -0.00081 -0.00009 -2.88025 D6 -0.81469 -0.00004 0.00069 -0.00102 -0.00033 -0.81502 D7 1.29750 0.00001 0.00127 -0.00096 0.00031 1.29781 D8 0.00265 0.00005 0.00057 -0.00003 0.00054 0.00320 D9 3.13564 -0.00000 0.00013 -0.00018 -0.00004 3.13559 D10 -0.01032 -0.00003 -0.00033 -0.00001 -0.00034 -0.01066 D11 3.13077 -0.00002 -0.00001 -0.00011 -0.00012 3.13065 D12 -0.01205 0.00003 0.00031 -0.00006 0.00025 -0.01179 D13 -3.03152 0.00002 0.00044 0.00000 0.00044 -3.03108 D14 0.00581 -0.00005 -0.00055 0.00005 -0.00050 0.00531 D15 -3.12733 0.00000 -0.00013 0.00020 0.00007 -3.12726 D16 0.01482 0.00000 0.00002 0.00004 0.00006 0.01489 D17 -3.12629 -0.00001 -0.00028 0.00013 -0.00015 -3.12644 D18 3.02194 0.00000 -0.00012 -0.00002 -0.00014 3.02179 D19 -0.11917 -0.00001 -0.00043 0.00007 -0.00036 -0.11953 D20 1.75638 -0.00002 0.00002 -0.00033 -0.00032 1.75607 D21 -0.35373 0.00001 -0.00000 -0.00016 -0.00016 -0.35389 D22 -2.44238 -0.00000 0.00006 -0.00024 -0.00018 -2.44256 D23 -1.23765 -0.00002 0.00016 -0.00025 -0.00009 -1.23774 D24 2.93543 0.00000 0.00014 -0.00009 0.00006 2.93548 D25 0.84677 -0.00000 0.00021 -0.00016 0.00005 0.84682 D26 0.01297 0.00000 0.00005 0.00010 0.00015 0.01312 D27 -3.07314 0.00000 -0.00000 0.00008 0.00008 -3.07306 D28 -0.01227 -0.00000 -0.00037 0.00034 -0.00002 -0.01230 D29 -3.14033 -0.00000 -0.00017 0.00000 -0.00017 -3.14050 D30 1.20758 0.00001 0.00086 -0.00007 0.00078 1.20836 D31 -0.89113 0.00001 0.00061 0.00022 0.00082 -0.89031 D32 -2.95660 0.00002 0.00029 0.00028 0.00056 -2.95604 D33 -2.99453 -0.00000 0.00080 -0.00012 0.00068 -2.99385 D34 1.18994 -0.00000 0.00055 0.00017 0.00072 1.19066 D35 -0.87553 0.00001 0.00023 0.00023 0.00046 -0.87507 D36 -0.89310 -0.00000 0.00068 -0.00001 0.00067 -0.89242 D37 -2.99181 -0.00000 0.00043 0.00028 0.00071 -2.99110 D38 1.22590 0.00001 0.00011 0.00034 0.00045 1.22636 D39 -0.08414 0.00000 -0.00033 -0.00017 -0.00050 -0.08464 D40 -3.12084 0.00001 -0.00014 -0.00014 -0.00027 -3.12111 D41 1.93383 0.00002 -0.00029 -0.00027 -0.00056 1.93327 D42 -1.10287 0.00003 -0.00010 -0.00024 -0.00033 -1.10320 D43 -2.24433 -0.00003 -0.00043 -0.00037 -0.00080 -2.24514 D44 1.00215 -0.00002 -0.00024 -0.00034 -0.00058 1.00158 D45 0.14314 0.00001 0.00069 0.00032 0.00101 0.14416 D46 -3.00675 0.00001 0.00034 0.00023 0.00056 -3.00619 D47 -1.89695 -0.00002 0.00113 0.00007 0.00120 -1.89574 D48 1.23635 -0.00003 0.00078 -0.00003 0.00075 1.23710 D49 2.30154 0.00004 0.00117 0.00022 0.00138 2.30293 D50 -0.84835 0.00004 0.00081 0.00012 0.00093 -0.84741 D51 -3.06652 0.00001 -0.00004 0.00009 0.00005 -3.06647 D52 0.01323 0.00000 0.00044 -0.00027 0.00017 0.01340 D53 -0.02604 -0.00001 -0.00023 0.00006 -0.00017 -0.02621 D54 3.05371 -0.00001 0.00025 -0.00030 -0.00006 3.05366 D55 0.01790 -0.00000 0.00037 -0.00047 -0.00010 0.01780 D56 3.10937 -0.00000 0.00012 -0.00023 -0.00012 3.10925 D57 -3.01995 0.00000 0.00055 -0.00043 0.00012 -3.01983 D58 0.07152 0.00000 0.00030 -0.00020 0.00010 0.07162 D59 3.13609 0.00000 0.00054 -0.00060 -0.00006 3.13603 D60 -0.04811 0.00000 0.00002 0.00015 0.00017 -0.04794 D61 0.05422 0.00001 0.00008 -0.00025 -0.00017 0.05406 D62 -3.12998 0.00001 -0.00044 0.00050 0.00006 -3.12992 D63 -3.10502 0.00000 -0.00039 0.00052 0.00014 -3.10488 D64 0.07866 -0.00000 -0.00047 0.00041 -0.00006 0.07860 D65 0.07979 -0.00000 0.00015 -0.00025 -0.00010 0.07969 D66 -3.01972 -0.00001 0.00007 -0.00036 -0.00029 -3.02001 D67 -0.03497 -0.00000 -0.00010 0.00012 0.00002 -0.03496 D68 3.06247 0.00000 -0.00002 0.00025 0.00023 3.06269 D69 3.04994 -0.00000 -0.00038 0.00034 -0.00004 3.04990 D70 -0.04038 0.00000 -0.00013 0.00010 -0.00002 -0.04040 D71 0.06330 -0.00000 -0.00084 0.00010 -0.00074 0.06256 D72 -3.14133 -0.00000 -0.00079 0.00012 -0.00067 3.14118 D73 -3.07012 0.00001 -0.00049 0.00020 -0.00030 -3.07042 D74 0.00842 0.00000 -0.00044 0.00021 -0.00023 0.00820 D75 0.00601 -0.00000 0.00054 -0.00065 -0.00011 0.00590 D76 3.13330 -0.00000 0.00033 -0.00029 0.00004 3.13334 D77 -3.11895 -0.00000 0.00027 -0.00031 -0.00003 -3.11898 D78 0.00835 -0.00000 0.00006 0.00005 0.00011 0.00846 D79 -2.97949 -0.00001 -0.00043 -0.00024 -0.00067 -2.98016 D80 0.15910 -0.00001 -0.00051 -0.00018 -0.00069 0.15842 D81 0.17718 -0.00001 -0.00020 -0.00063 -0.00083 0.17635 D82 -2.96742 -0.00001 -0.00028 -0.00056 -0.00084 -2.96826 D83 -3.14015 -0.00000 -0.00012 0.00006 -0.00006 -3.14020 D84 0.01428 -0.00000 -0.00014 0.00004 -0.00011 0.01417 D85 0.00445 -0.00000 -0.00004 -0.00000 -0.00004 0.00441 D86 -3.12430 -0.00000 -0.00006 -0.00003 -0.00010 -3.12440 D87 3.14019 0.00000 0.00011 -0.00005 0.00007 3.14025 D88 0.00109 -0.00000 0.00014 -0.00011 0.00003 0.00112 D89 -0.00434 0.00000 0.00003 0.00002 0.00005 -0.00429 D90 3.13974 0.00000 0.00006 -0.00004 0.00002 3.13976 D91 -0.00156 0.00000 0.00003 -0.00001 0.00002 -0.00153 D92 -3.13892 -0.00000 -0.00001 -0.00001 -0.00002 -3.13894 D93 3.12747 0.00000 0.00005 0.00002 0.00007 3.12754 D94 -0.00989 -0.00000 0.00002 0.00001 0.00003 -0.00986 D95 -0.00150 -0.00000 -0.00001 0.00000 -0.00001 -0.00152 D96 -3.14124 -0.00001 -0.00002 -0.00004 -0.00006 -3.14130 D97 3.13587 -0.00000 0.00002 0.00001 0.00003 3.13590 D98 -0.00387 -0.00000 0.00001 -0.00003 -0.00002 -0.00388 D99 0.00162 0.00000 0.00001 0.00001 0.00002 0.00164 D100 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D101 3.14135 0.00001 0.00002 0.00005 0.00007 3.14142 D102 -0.00204 0.00000 0.00001 0.00004 0.00005 -0.00199 D103 0.00133 -0.00000 -0.00002 -0.00002 -0.00004 0.00129 D104 3.14040 -0.00000 -0.00004 0.00004 -0.00001 3.14039 D105 -3.13845 -0.00000 -0.00001 -0.00001 -0.00002 -3.13847 D106 0.00062 0.00000 -0.00004 0.00005 0.00001 0.00064 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.007289 0.000006 NO RMS Displacement 0.001687 0.000004 NO Predicted change in Energy=-3.708421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171090 5.337219 7.759231 2 9 0 -0.067520 7.413707 1.236431 3 9 0 2.955290 10.137115 4.859164 4 8 0 2.659637 5.909139 5.074571 5 1 0 1.710968 5.734378 5.006032 6 7 0 4.859269 6.184515 1.579122 7 7 0 4.829832 8.201655 2.604182 8 7 0 4.672521 7.206538 3.505097 9 7 0 1.852498 7.719095 8.777839 10 7 0 -0.035275 9.144307 15.998988 11 6 0 4.940978 7.536974 1.468833 12 6 0 4.681611 6.016010 2.876877 13 6 0 4.376832 7.496453 4.883135 14 6 0 2.865630 7.301770 5.167476 15 6 0 2.037074 8.089548 4.106145 16 6 0 1.297914 7.386963 3.151276 17 6 0 0.639388 8.101348 2.159334 18 6 0 0.650751 9.498659 2.125611 19 6 0 1.415852 10.188913 3.052077 20 6 0 2.105360 9.479225 3.999483 21 6 0 2.502657 7.833375 6.496402 22 6 0 2.163671 7.109431 7.622311 23 6 0 1.764390 5.494913 9.385274 24 6 0 1.637138 6.843185 9.764446 25 6 0 1.282006 7.314397 11.109818 26 6 0 1.237702 6.439604 12.204430 27 6 0 0.898253 6.906184 13.465541 28 6 0 0.599414 8.264037 13.644291 29 6 0 0.644174 9.148924 12.556823 30 6 0 0.984411 8.671928 11.301143 31 6 0 0.249320 8.749304 14.942850 32 1 0 5.094623 8.046841 0.527477 33 1 0 4.557006 5.081343 3.402630 34 1 0 1.266994 6.304119 3.125294 35 1 0 0.020409 9.999807 1.389963 36 1 0 2.505520 8.911169 6.618937 37 1 0 1.618691 4.617081 10.001496 38 1 0 1.479039 5.388605 12.085542 39 1 0 0.866980 6.227983 14.311644 40 1 0 0.411509 10.198642 12.702341 41 1 0 1.021514 9.345679 10.451975 42 1 0 4.672069 8.525181 5.076661 43 1 0 4.937810 6.820740 5.532805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202089 0.000000 3 F 5.662540 5.447800 0.000000 4 O 2.788040 4.942917 4.243771 0.000000 5 H 2.819495 4.493668 4.577555 0.967064 0.000000 6 N 6.792494 5.089362 5.477852 4.139128 4.675269 7 N 6.469036 5.145450 3.513525 4.008516 4.645821 8 N 5.277231 5.259064 3.656592 2.863250 3.631923 9 N 2.610057 7.787976 4.734869 4.200192 4.264466 10 N 9.341069 14.863684 11.576909 11.707765 11.641395 11 C 7.216669 5.015402 4.711480 4.566806 5.118017 12 C 5.531804 5.215253 4.888063 2.988254 3.665698 13 C 4.218948 5.749570 2.999075 2.346268 3.197944 14 C 3.325513 4.906018 2.853468 1.410845 1.953466 15 C 4.575840 3.622338 2.367000 2.465688 2.542237 16 C 5.118314 2.351968 3.636910 2.781603 2.518288 17 C 6.430037 1.350673 4.098394 4.169628 3.854157 18 C 7.167056 2.377726 3.631920 5.061289 4.857026 19 C 6.801958 3.633006 2.374472 4.894278 4.873184 20 C 5.594305 4.077037 1.376318 3.769424 3.897765 21 C 2.816997 5.869346 2.862279 2.397692 2.693281 22 C 1.777509 6.771282 4.174747 2.859662 2.990089 23 C 1.683535 8.569790 6.591961 4.422127 4.386110 24 C 2.563967 8.715411 6.053866 4.890079 4.886452 25 C 3.990757 9.965684 7.059624 6.347978 6.319547 26 C 4.673998 11.088258 8.400871 7.289594 7.248328 27 C 6.053408 12.277680 9.420193 8.631625 8.578866 28 C 6.757985 12.454832 9.286389 9.123056 9.069412 29 C 6.314860 11.474701 8.097637 8.398952 8.355335 30 C 5.007358 10.197455 6.894217 7.014954 6.984662 31 C 8.181681 13.774981 10.532284 10.547942 10.486493 32 H 8.257564 5.248923 5.263983 5.583457 6.070755 33 H 4.973735 5.614141 5.499802 2.660948 3.331259 34 H 4.819300 2.565135 4.533046 2.427992 2.014669 35 H 8.181243 2.592145 4.546179 6.105360 5.841903 36 H 3.766329 6.150959 2.191355 3.379497 3.650312 37 H 2.418986 9.353650 7.661648 5.198804 5.119719 38 H 4.381614 11.144329 8.772012 7.128708 7.091742 39 H 6.740050 13.162083 10.439910 9.414818 9.356836 40 H 7.152895 11.808998 8.245607 9.035308 8.991742 41 H 4.963885 9.478647 5.970376 6.588606 6.570779 42 H 4.859443 6.200520 2.364946 3.300540 4.069606 43 H 3.848708 6.622972 3.922055 2.496211 3.445313 6 7 8 9 10 6 N 0.000000 7 N 2.262845 0.000000 8 N 2.188330 1.351537 0.000000 9 N 7.950921 6.871057 6.001421 0.000000 10 N 15.512881 14.282111 13.491316 7.598678 0.000000 11 C 1.359406 1.320293 2.080296 7.936842 15.442540 12 C 1.320653 2.207573 1.346143 6.762081 14.290733 13 C 3.587538 2.428197 1.438913 4.646564 12.072461 14 C 4.254309 3.352366 2.457118 3.772972 11.363620 15 C 4.240258 3.173005 2.843686 4.689992 12.118039 16 C 4.074408 3.665716 3.397899 5.663576 13.035696 17 C 4.671006 4.215184 4.344874 6.739612 13.895286 18 C 5.384592 4.401814 4.830263 6.990221 13.894848 19 C 5.482876 3.975558 4.439109 6.251002 13.069793 20 C 4.929228 3.316896 3.464079 5.098498 12.193548 21 C 5.696666 4.549807 3.748218 2.375021 9.922641 22 C 6.681457 5.786449 4.822366 1.343042 8.896336 23 C 8.425547 7.918749 6.779629 2.307320 7.765184 24 C 8.821310 7.956640 6.965991 1.336784 6.852856 25 C 10.242442 9.258517 8.327005 2.434619 5.384031 26 C 11.228446 10.400624 9.384272 3.708989 4.830586 27 C 12.549798 11.623454 10.655785 4.852418 3.506996 28 C 12.962989 11.823042 10.977785 5.054654 2.592741 29 C 12.127023 10.838455 10.096246 4.217248 3.508586 30 C 10.757297 9.520795 8.748020 2.833465 4.830389 31 C 14.367289 13.172840 12.359896 6.452818 1.162949 32 H 2.151652 2.099235 3.122579 8.870585 16.336706 33 H 2.152565 3.232383 2.130797 6.570006 14.009460 34 H 3.912723 4.070137 3.543477 5.856299 13.247436 35 H 6.164966 5.276194 5.823942 7.946000 14.634159 36 H 6.194717 4.692983 4.159045 2.551144 9.720872 37 H 9.159398 8.825012 7.631144 3.342827 7.694238 38 H 11.065455 10.442090 9.334197 4.063441 5.631475 39 H 13.343815 12.516558 11.498746 5.815295 3.487999 40 H 12.634152 11.201891 10.568738 4.860691 3.489860 41 H 10.170981 8.797723 8.134180 2.477708 5.650373 42 H 4.212665 2.498542 2.051495 4.722126 11.909645 43 H 4.005316 3.239662 2.081061 4.566885 11.818271 11 12 13 14 15 11 C 0.000000 12 C 2.088826 0.000000 13 C 3.460832 2.511906 0.000000 14 C 4.247629 3.193401 1.549995 0.000000 15 C 3.961492 3.578301 2.535734 1.559976 0.000000 16 C 4.015599 3.661177 3.534269 2.555397 1.397053 17 C 4.393062 4.604680 4.664063 3.826801 2.396610 18 C 4.762942 5.379692 5.049401 4.357173 2.798214 19 C 4.686786 5.301792 4.401082 3.861654 2.429879 20 C 4.268169 4.459953 3.141944 2.585253 1.395436 21 C 5.595508 4.599088 2.495732 1.476616 2.448616 22 C 6.764727 5.482221 3.542733 2.560460 3.652408 23 C 8.771019 7.151290 5.576762 4.718822 5.888607 24 C 8.956222 7.575727 5.635591 4.780338 5.807731 25 C 10.314370 9.001358 6.955766 6.149752 7.086778 26 C 11.409274 9.952044 8.035698 7.274077 8.303224 27 C 12.675273 11.279451 9.279366 8.537268 9.502398 28 C 12.946798 11.732653 9.571621 8.827122 9.647462 29 C 12.000185 10.946114 8.691886 7.934059 8.629971 30 C 10.659121 9.575565 7.353985 6.560349 7.294879 31 C 14.318887 13.141681 10.945495 10.222444 11.002977 32 H 1.081537 3.132816 4.448585 5.201263 4.707154 33 H 3.149147 1.079604 2.838506 3.302383 3.986765 34 H 4.214494 3.435743 3.766000 2.778750 2.177808 35 H 5.503069 6.309387 6.119432 5.444657 3.885057 36 H 5.860328 5.207718 2.918259 2.196949 2.684888 37 H 9.610916 7.880271 6.488124 5.668347 6.854796 38 H 11.371676 9.769831 8.044557 7.310435 8.442586 39 H 13.536939 12.056129 10.140260 9.421434 10.439672 40 H 12.401302 11.500780 9.174181 8.437344 8.999185 41 H 9.966467 9.047934 6.759421 5.958545 6.548189 42 H 3.750372 3.336927 1.087611 2.183622 2.841633 43 H 4.126605 2.786966 1.092408 2.158421 3.472679 16 17 18 19 20 16 C 0.000000 17 C 1.388507 0.000000 18 C 2.435173 1.397764 0.000000 19 C 2.806185 2.399544 1.385702 0.000000 20 C 2.397704 2.726494 2.372270 1.369912 0.000000 21 C 3.583372 4.727974 5.030561 4.311970 3.016831 22 C 4.562534 5.757731 6.181509 5.561429 4.329458 23 C 6.531476 7.763591 8.364980 7.890786 6.708036 24 C 6.644155 7.772787 8.147166 7.503251 6.356315 25 C 7.958889 9.007964 9.267441 8.556165 7.478052 26 C 9.102786 10.199183 10.549167 9.892150 8.792797 27 C 10.333196 11.372148 11.635128 10.930895 9.883517 28 C 10.552749 11.486179 11.584771 10.796607 9.837015 29 C 9.591465 10.450130 10.437076 9.592563 8.687476 30 C 8.256497 9.166094 9.218742 8.398481 7.431184 31 C 11.916238 12.805869 12.845400 12.034274 11.123621 32 H 4.662055 4.745003 4.940629 4.949287 4.800234 33 H 4.000094 5.100388 6.033431 6.006415 5.070323 34 H 1.083598 2.134714 3.403559 3.888335 3.398289 35 H 3.400175 2.139909 1.090714 2.178450 3.380477 36 H 3.975700 4.901665 4.896458 3.942398 2.710047 37 H 7.395989 8.637052 9.316452 8.909595 7.739603 38 H 9.156820 10.324417 10.806425 10.229880 9.083490 39 H 11.228658 12.297965 12.619171 11.948560 10.883236 40 H 9.995704 10.752003 10.602568 9.702392 8.895304 41 H 7.563939 8.394181 8.336019 7.458220 6.544250 42 H 4.048157 4.995293 5.082063 4.179701 2.942535 43 H 4.386471 5.612191 6.095826 5.468344 4.176289 21 22 23 24 25 21 C 0.000000 22 C 1.380825 0.000000 23 C 3.789330 2.423661 0.000000 24 C 3.522743 2.221906 1.406343 0.000000 25 C 4.800306 3.603061 2.552894 1.469076 0.000000 26 C 6.010349 4.722488 3.019517 2.505184 1.401927 27 C 7.211290 5.982134 4.403460 3.774655 2.421433 28 C 7.409462 6.328052 5.211951 4.260151 2.791290 29 C 6.474051 5.551379 4.966427 3.754967 2.422012 30 C 5.108207 4.167235 3.791087 2.476245 1.402875 31 C 8.789706 7.742364 6.616127 5.689920 4.221081 32 H 6.510908 7.733427 9.801192 9.936025 11.272022 33 H 4.622278 5.258033 6.615269 7.218201 8.666770 34 H 3.902544 4.655719 6.331632 6.671277 8.048199 35 H 6.077063 7.196528 9.341335 9.094507 10.162610 36 H 1.084741 2.090426 4.457880 3.863273 4.920842 37 H 4.838556 3.488457 1.082380 2.238766 2.935516 38 H 6.185724 4.832224 2.717383 2.743771 2.167841 39 H 8.144368 6.870628 5.060816 4.652808 3.406498 40 H 6.962835 6.198387 5.912553 4.625201 3.407751 41 H 4.486358 3.783163 4.064248 2.667239 2.150981 42 H 2.683395 3.844053 6.016749 5.832259 7.025490 43 H 2.807831 3.485001 5.164294 5.366724 6.686679 26 27 28 29 30 26 C 0.000000 27 C 1.386840 0.000000 28 C 2.410221 1.401792 0.000000 29 C 2.795867 2.433148 1.402717 0.000000 30 C 2.421436 2.794619 2.409344 1.385648 0.000000 31 C 3.716255 2.449621 1.429792 2.451271 3.715962 32 H 12.402028 13.649327 13.867404 12.873471 11.548007 33 H 9.504438 10.861800 11.431697 10.754289 9.383083 34 H 9.080194 10.364322 10.720831 9.870895 8.516506 35 H 11.450308 12.496428 12.390185 11.216589 10.046096 36 H 6.238087 7.312952 7.308051 6.227329 4.928901 37 H 2.884383 4.214100 5.254443 5.293108 4.305018 38 H 1.084886 2.131844 3.386968 3.880607 3.411766 39 H 2.150016 1.084815 2.159274 3.414811 3.879403 40 H 3.880835 3.414626 2.159924 1.084996 2.149984 41 H 3.400457 3.879164 3.396910 2.147437 1.084622 42 H 8.182274 9.340029 9.489942 8.518557 7.236334 43 H 7.638498 8.902451 9.311337 8.555266 7.233947 31 32 33 34 35 31 C 0.000000 32 H 15.224106 0.000000 33 H 12.852500 4.165299 0.000000 34 H 12.110706 4.943327 3.520835 0.000000 35 H 13.612380 5.505053 6.987334 4.268894 0.000000 36 H 8.625785 6.675059 5.405626 4.531688 5.890932 37 H 6.585395 10.658442 7.238388 7.088860 10.280406 38 H 4.579380 12.398691 9.217442 9.009393 11.738236 39 H 2.671513 14.532188 11.573144 11.193758 13.487519 40 H 2.673343 13.220784 11.395461 10.373958 11.320884 41 H 4.595640 10.806149 8.965352 7.936725 9.140578 42 H 10.814463 4.593739 3.830880 4.509489 6.115898 43 H 10.688790 5.155698 2.776357 4.420169 7.172896 36 37 38 39 40 36 H 0.000000 37 H 5.537812 0.000000 38 H 6.583759 2.226657 0.000000 39 H 8.310357 4.662345 2.456564 0.000000 40 H 6.561271 6.317095 4.965533 4.308531 0.000000 41 H 4.133189 4.787400 4.305381 4.963966 2.482700 42 H 2.687292 6.989303 8.316126 10.248938 8.894034 43 H 3.386090 5.986807 7.546686 9.694897 9.126877 41 42 43 41 H 0.000000 42 H 6.549333 0.000000 43 H 6.775760 1.784321 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400433 0.0578039 0.0549455 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1773147960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1325400325 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.000003 -0.000158 0.000087 Rot= 1.000000 0.000004 -0.000003 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3294 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 1249. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147208 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010706 0.000027276 -0.000025873 2 9 -0.000006334 0.000012136 0.000002854 3 9 -0.000011657 -0.000025315 -0.000007762 4 8 0.000044498 0.000059528 -0.000035667 5 1 -0.000047260 -0.000005804 0.000024438 6 7 0.000011337 0.000009042 0.000008650 7 7 0.000016078 -0.000000172 0.000015284 8 7 -0.000004456 0.000016988 0.000009779 9 7 -0.000011377 -0.000014296 0.000017931 10 7 -0.000005828 -0.000009840 -0.000022959 11 6 -0.000024641 -0.000023832 -0.000000556 12 6 0.000008140 0.000000203 -0.000010854 13 6 0.000017377 0.000022483 -0.000014406 14 6 -0.000038171 -0.000096899 0.000030962 15 6 -0.000002601 0.000071100 -0.000031192 16 6 -0.000019703 -0.000046260 -0.000006638 17 6 0.000030475 0.000032591 0.000026794 18 6 -0.000009821 -0.000024412 -0.000014610 19 6 -0.000026441 -0.000001579 -0.000035751 20 6 0.000044592 -0.000025530 0.000056596 21 6 0.000009546 0.000008690 0.000001466 22 6 0.000004227 -0.000019610 -0.000000342 23 6 -0.000010916 -0.000013106 0.000031356 24 6 0.000007399 0.000018804 -0.000026368 25 6 0.000007460 -0.000004750 -0.000008785 26 6 -0.000011217 0.000013920 0.000017609 27 6 0.000004867 -0.000000545 -0.000028227 28 6 -0.000009292 0.000001313 -0.000009827 29 6 0.000004075 -0.000023125 -0.000002338 30 6 0.000000023 0.000012652 0.000007987 31 6 0.000013566 0.000015584 0.000038944 32 1 0.000000294 0.000000475 -0.000000731 33 1 -0.000003162 -0.000010304 -0.000007201 34 1 0.000009204 0.000001859 -0.000004074 35 1 0.000003992 0.000012491 -0.000000619 36 1 -0.000003296 0.000003459 0.000000842 37 1 0.000004942 0.000000825 -0.000003385 38 1 0.000000090 -0.000008721 -0.000002077 39 1 -0.000001502 -0.000003377 0.000006846 40 1 -0.000001929 0.000005644 0.000003129 41 1 0.000002435 -0.000000880 -0.000001452 42 1 -0.000006894 0.000018143 0.000005449 43 1 0.000001178 -0.000006848 -0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096899 RMS 0.000021128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051558 RMS 0.000011082 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -3.04D-07 DEPred=-3.71D-07 R= 8.19D-01 Trust test= 8.19D-01 RLast= 4.70D-03 DXMaxT set to 3.87D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00291 0.00472 0.00957 0.01163 0.01230 Eigenvalues --- 0.01340 0.01499 0.01552 0.01716 0.01792 Eigenvalues --- 0.01808 0.01835 0.01950 0.02023 0.02061 Eigenvalues --- 0.02064 0.02120 0.02124 0.02131 0.02164 Eigenvalues --- 0.02166 0.02167 0.02190 0.02197 0.02200 Eigenvalues --- 0.02254 0.02261 0.02295 0.02311 0.02388 Eigenvalues --- 0.02451 0.02500 0.02537 0.02990 0.03244 Eigenvalues --- 0.05390 0.05521 0.06065 0.06686 0.07210 Eigenvalues --- 0.07909 0.08458 0.09228 0.11924 0.12855 Eigenvalues --- 0.15627 0.15788 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16065 0.16076 Eigenvalues --- 0.16206 0.16585 0.19011 0.22039 0.22342 Eigenvalues --- 0.22766 0.23007 0.23552 0.23689 0.23755 Eigenvalues --- 0.24002 0.24239 0.24798 0.24954 0.25001 Eigenvalues --- 0.25038 0.25236 0.25600 0.25894 0.26327 Eigenvalues --- 0.26824 0.28300 0.30204 0.33073 0.34337 Eigenvalues --- 0.34387 0.34838 0.34905 0.35010 0.35268 Eigenvalues --- 0.35305 0.35354 0.35385 0.35540 0.35731 Eigenvalues --- 0.35769 0.35868 0.36031 0.36239 0.37180 Eigenvalues --- 0.40376 0.41039 0.41560 0.42289 0.42469 Eigenvalues --- 0.43203 0.44062 0.44451 0.45413 0.45471 Eigenvalues --- 0.46335 0.46506 0.46733 0.47038 0.48143 Eigenvalues --- 0.48634 0.49684 0.51355 0.51663 0.52195 Eigenvalues --- 0.53840 0.54083 0.55173 0.55883 0.56925 Eigenvalues --- 0.60186 0.67072 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.89534086D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16712 -0.04311 0.32623 -0.27191 -0.16493 RFO-DIIS coefs: -0.01467 -0.00056 0.00323 -0.00141 Iteration 1 RMS(Cart)= 0.00164866 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35901 -0.00002 0.00006 -0.00008 -0.00001 3.35899 R2 3.18142 0.00002 -0.00015 0.00012 -0.00003 3.18139 R3 2.55240 -0.00000 0.00006 -0.00005 0.00001 2.55241 R4 2.60086 -0.00002 0.00003 -0.00008 -0.00005 2.60081 R5 1.82749 0.00005 -0.00007 0.00011 0.00003 1.82752 R6 2.66611 -0.00005 0.00016 -0.00015 0.00001 2.66612 R7 2.56891 -0.00002 0.00004 -0.00003 0.00001 2.56891 R8 2.49567 -0.00001 0.00005 -0.00004 0.00001 2.49568 R9 2.55403 -0.00001 0.00002 -0.00002 0.00001 2.55404 R10 2.49499 0.00001 -0.00001 0.00000 -0.00001 2.49498 R11 2.54384 0.00002 -0.00004 0.00005 0.00001 2.54385 R12 2.71915 -0.00001 0.00004 -0.00006 -0.00001 2.71914 R13 2.53798 -0.00000 0.00007 -0.00005 0.00002 2.53801 R14 2.52616 -0.00003 0.00003 -0.00005 -0.00002 2.52614 R15 2.19766 -0.00002 0.00002 -0.00002 -0.00001 2.19765 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04016 0.00001 -0.00002 0.00003 0.00001 2.04016 R18 2.92907 0.00002 0.00014 0.00000 0.00014 2.92920 R19 2.05529 0.00002 -0.00001 0.00004 0.00004 2.05532 R20 2.06435 0.00000 -0.00001 0.00001 -0.00000 2.06435 R21 2.94793 0.00001 -0.00026 0.00014 -0.00012 2.94781 R22 2.79040 -0.00000 -0.00004 0.00001 -0.00003 2.79037 R23 2.64005 0.00001 -0.00007 0.00005 -0.00002 2.64003 R24 2.63699 -0.00005 0.00000 -0.00005 -0.00005 2.63695 R25 2.62390 0.00000 0.00002 0.00000 0.00003 2.62392 R26 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64139 -0.00002 -0.00001 -0.00003 -0.00004 2.64135 R28 2.61860 -0.00001 0.00009 -0.00009 0.00000 2.61860 R29 2.06115 0.00000 -0.00001 0.00001 0.00001 2.06116 R30 2.58876 0.00003 -0.00002 0.00005 0.00002 2.58878 R31 2.60938 -0.00001 -0.00003 -0.00000 -0.00004 2.60934 R32 2.04986 0.00000 0.00000 0.00000 0.00001 2.04987 R33 2.65760 0.00001 0.00006 -0.00003 0.00003 2.65764 R34 2.04540 -0.00000 0.00001 -0.00001 -0.00000 2.04540 R35 2.77615 -0.00000 0.00000 -0.00002 -0.00001 2.77614 R36 2.64926 0.00000 0.00001 -0.00001 0.00000 2.64926 R37 2.65105 0.00001 -0.00002 0.00002 0.00000 2.65105 R38 2.62075 -0.00001 0.00004 -0.00004 -0.00001 2.62074 R39 2.05014 0.00001 -0.00003 0.00004 0.00000 2.05014 R40 2.64900 -0.00000 -0.00001 0.00000 -0.00001 2.64900 R41 2.05000 0.00001 -0.00002 0.00003 0.00000 2.05001 R42 2.65075 -0.00001 0.00002 -0.00002 -0.00001 2.65074 R43 2.70192 0.00001 -0.00003 0.00004 0.00002 2.70193 R44 2.61850 -0.00000 0.00002 -0.00001 0.00000 2.61850 R45 2.05035 0.00001 -0.00002 0.00003 0.00000 2.05035 R46 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 A1 1.55080 -0.00000 0.00001 -0.00001 -0.00000 1.55079 A2 1.90316 -0.00001 -0.00005 -0.00005 -0.00010 1.90306 A3 1.78723 0.00000 -0.00001 0.00001 0.00000 1.78723 A4 1.78476 -0.00001 0.00006 -0.00005 0.00001 1.78477 A5 1.91697 -0.00000 -0.00004 0.00003 -0.00001 1.91696 A6 2.11058 0.00000 0.00007 -0.00005 0.00002 2.11060 A7 2.24787 0.00000 -0.00006 0.00003 -0.00004 2.24784 A8 1.95507 0.00000 0.00002 -0.00002 -0.00000 1.95507 A9 2.01090 0.00001 -0.00004 0.00003 -0.00000 2.01090 A10 2.15097 -0.00000 -0.00000 -0.00001 -0.00001 2.15096 A11 2.12127 -0.00000 0.00004 -0.00002 0.00001 2.12128 A12 1.92480 0.00000 0.00003 -0.00003 -0.00000 1.92480 A13 2.21998 -0.00001 0.00007 -0.00007 -0.00000 2.21997 A14 2.13841 0.00001 -0.00010 0.00011 0.00001 2.13842 A15 1.92915 0.00001 0.00007 -0.00003 0.00004 1.92919 A16 1.88095 0.00001 -0.00007 0.00011 0.00004 1.88099 A17 1.91707 -0.00001 0.00007 -0.00011 -0.00004 1.91703 A18 1.92924 -0.00001 0.00003 -0.00010 -0.00007 1.92917 A19 1.89007 0.00000 -0.00003 0.00006 0.00003 1.89011 A20 1.91755 0.00001 -0.00008 0.00008 0.00000 1.91755 A21 1.82787 0.00002 -0.00003 0.00012 0.00009 1.82796 A22 1.95641 -0.00000 0.00003 -0.00001 0.00003 1.95643 A23 1.95923 0.00000 -0.00026 0.00020 -0.00007 1.95917 A24 1.90668 -0.00002 -0.00012 -0.00013 -0.00025 1.90643 A25 1.93857 -0.00002 -0.00032 -0.00004 -0.00036 1.93822 A26 1.87542 0.00001 0.00066 -0.00014 0.00052 1.87594 A27 2.08525 0.00002 0.00003 -0.00000 0.00003 2.08528 A28 2.12813 -0.00004 0.00002 -0.00012 -0.00009 2.12803 A29 2.06517 0.00002 -0.00005 0.00009 0.00004 2.06521 A30 2.07198 -0.00003 0.00010 -0.00012 -0.00002 2.07196 A31 2.13417 0.00001 -0.00011 0.00006 -0.00005 2.13412 A32 2.07542 0.00002 0.00003 0.00004 0.00007 2.07549 A33 2.06510 0.00000 -0.00003 0.00002 -0.00001 2.06509 A34 2.09061 -0.00002 0.00012 -0.00013 -0.00001 2.09060 A35 2.12670 0.00002 -0.00009 0.00012 0.00003 2.12673 A36 2.07867 -0.00001 0.00005 -0.00009 -0.00004 2.07863 A37 2.06110 0.00002 -0.00007 0.00013 0.00006 2.06116 A38 2.14261 -0.00001 0.00003 -0.00004 -0.00001 2.14260 A39 2.07400 0.00000 -0.00006 0.00011 0.00006 2.07406 A40 2.04711 -0.00002 -0.00004 0.00002 -0.00002 2.04709 A41 2.08882 0.00003 0.00000 0.00008 0.00008 2.08890 A42 2.14617 -0.00001 0.00004 -0.00010 -0.00006 2.14611 A43 2.22110 -0.00001 -0.00010 0.00005 -0.00005 2.22105 A44 2.04736 0.00000 0.00009 -0.00001 0.00008 2.04743 A45 2.01470 0.00000 0.00002 -0.00004 -0.00003 2.01467 A46 1.96848 0.00001 -0.00004 0.00004 0.00001 1.96849 A47 2.19507 -0.00001 0.00002 -0.00001 0.00001 2.19508 A48 2.11815 0.00000 0.00002 -0.00004 -0.00002 2.11813 A49 1.95203 -0.00001 0.00008 -0.00007 0.00001 1.95205 A50 2.10184 0.00000 -0.00005 0.00002 -0.00003 2.10181 A51 2.22920 0.00001 -0.00003 0.00005 0.00002 2.22922 A52 1.99832 0.00001 -0.00007 0.00006 -0.00001 1.99830 A53 2.09980 -0.00001 0.00006 -0.00007 -0.00001 2.09979 A54 2.18498 0.00000 0.00001 0.00001 0.00002 2.18501 A55 2.12062 0.00000 -0.00000 -0.00000 -0.00000 2.12061 A56 2.07895 0.00000 -0.00001 0.00002 0.00001 2.07896 A57 2.08362 -0.00001 0.00001 -0.00002 -0.00001 2.08361 A58 2.10343 0.00000 -0.00001 0.00001 0.00000 2.10344 A59 2.10820 -0.00000 0.00005 -0.00002 0.00002 2.10822 A60 2.07148 -0.00000 -0.00004 0.00002 -0.00002 2.07146 A61 2.08751 0.00001 -0.00002 0.00003 0.00001 2.08751 A62 2.10130 -0.00000 -0.00002 0.00001 -0.00001 2.10129 A63 2.09437 -0.00001 0.00004 -0.00004 0.00000 2.09437 A64 2.10065 -0.00001 0.00004 -0.00004 -0.00000 2.10064 A65 2.09067 0.00000 -0.00003 0.00003 -0.00000 2.09067 A66 2.09187 0.00000 -0.00001 0.00001 0.00000 2.09187 A67 2.08658 0.00001 -0.00003 0.00003 -0.00000 2.08658 A68 2.09383 -0.00001 0.00004 -0.00004 0.00000 2.09383 A69 2.10278 -0.00000 -0.00001 0.00000 -0.00000 2.10277 A70 2.10458 -0.00000 0.00002 -0.00001 0.00000 2.10458 A71 2.07954 -0.00000 0.00002 -0.00002 0.00001 2.07954 A72 2.09907 0.00000 -0.00004 0.00003 -0.00001 2.09906 A73 3.14184 0.00000 0.00004 -0.00002 0.00002 3.14186 A74 3.14180 -0.00002 0.00066 -0.00092 -0.00025 3.14155 D1 -0.00826 0.00000 0.00003 -0.00002 0.00000 -0.00826 D2 3.07501 -0.00000 0.00021 -0.00017 0.00004 3.07505 D3 0.00135 -0.00000 -0.00008 0.00005 -0.00003 0.00132 D4 3.12761 0.00000 -0.00004 0.00012 0.00009 3.12769 D5 -2.88025 -0.00001 0.00029 -0.00095 -0.00066 -2.88091 D6 -0.81502 -0.00003 0.00014 -0.00104 -0.00089 -0.81592 D7 1.29781 -0.00001 0.00083 -0.00108 -0.00025 1.29756 D8 0.00320 0.00001 0.00011 0.00020 0.00031 0.00350 D9 3.13559 -0.00000 0.00002 -0.00007 -0.00005 3.13555 D10 -0.01066 -0.00000 -0.00007 -0.00008 -0.00015 -0.01081 D11 3.13065 -0.00001 0.00007 -0.00016 -0.00009 3.13056 D12 -0.01179 0.00001 0.00005 0.00016 0.00021 -0.01158 D13 -3.03108 0.00001 0.00030 0.00011 0.00041 -3.03067 D14 0.00531 -0.00001 -0.00010 -0.00022 -0.00033 0.00498 D15 -3.12726 -0.00000 -0.00001 0.00003 0.00002 -3.12724 D16 0.01489 -0.00000 0.00001 -0.00005 -0.00004 0.01485 D17 -3.12644 -0.00000 -0.00012 0.00002 -0.00010 -3.12653 D18 3.02179 -0.00000 -0.00025 0.00000 -0.00025 3.02154 D19 -0.11953 0.00000 -0.00038 0.00007 -0.00031 -0.11984 D20 1.75607 -0.00000 -0.00001 -0.00018 -0.00019 1.75588 D21 -0.35389 0.00000 -0.00005 -0.00010 -0.00015 -0.35404 D22 -2.44256 -0.00000 0.00004 -0.00020 -0.00015 -2.44271 D23 -1.23774 -0.00001 0.00029 -0.00024 0.00005 -1.23769 D24 2.93548 0.00000 0.00025 -0.00017 0.00009 2.93557 D25 0.84682 -0.00000 0.00034 -0.00026 0.00008 0.84690 D26 0.01312 -0.00000 0.00003 -0.00001 0.00002 0.01314 D27 -3.07306 0.00000 -0.00014 0.00013 -0.00002 -3.07308 D28 -0.01230 -0.00000 -0.00009 0.00005 -0.00005 -0.01234 D29 -3.14050 -0.00000 -0.00012 -0.00000 -0.00013 -3.14062 D30 1.20836 -0.00001 -0.00039 -0.00021 -0.00060 1.20776 D31 -0.89031 -0.00001 -0.00036 -0.00020 -0.00056 -0.89087 D32 -2.95604 -0.00000 -0.00090 0.00008 -0.00082 -2.95686 D33 -2.99385 -0.00000 -0.00041 -0.00016 -0.00057 -2.99442 D34 1.19066 -0.00000 -0.00038 -0.00015 -0.00053 1.19013 D35 -0.87507 0.00000 -0.00092 0.00013 -0.00080 -0.87586 D36 -0.89242 -0.00000 -0.00051 -0.00009 -0.00060 -0.89302 D37 -2.99110 -0.00000 -0.00047 -0.00008 -0.00055 -2.99165 D38 1.22636 0.00000 -0.00101 0.00020 -0.00082 1.22554 D39 -0.08464 -0.00000 -0.00016 -0.00029 -0.00044 -0.08508 D40 -3.12111 0.00000 -0.00017 -0.00005 -0.00022 -3.12133 D41 1.93327 0.00001 -0.00025 -0.00023 -0.00047 1.93279 D42 -1.10320 0.00001 -0.00026 0.00000 -0.00026 -1.10346 D43 -2.24514 -0.00001 -0.00031 -0.00043 -0.00074 -2.24587 D44 1.00158 -0.00001 -0.00032 -0.00020 -0.00052 1.00106 D45 0.14416 0.00001 0.00093 0.00014 0.00107 0.14523 D46 -3.00619 0.00001 0.00050 0.00015 0.00064 -3.00554 D47 -1.89574 -0.00001 0.00134 -0.00010 0.00124 -1.89450 D48 1.23710 -0.00001 0.00091 -0.00010 0.00081 1.23791 D49 2.30293 0.00002 0.00127 0.00017 0.00143 2.30436 D50 -0.84741 0.00002 0.00083 0.00017 0.00100 -0.84641 D51 -3.06647 0.00001 -0.00017 0.00026 0.00009 -3.06638 D52 0.01340 0.00000 0.00030 -0.00012 0.00018 0.01358 D53 -0.02621 -0.00000 -0.00015 0.00002 -0.00013 -0.02634 D54 3.05366 -0.00001 0.00032 -0.00036 -0.00003 3.05362 D55 0.01780 -0.00000 0.00011 -0.00021 -0.00010 0.01770 D56 3.10925 -0.00001 0.00024 -0.00038 -0.00013 3.10912 D57 -3.01983 -0.00000 0.00009 0.00002 0.00012 -3.01972 D58 0.07162 -0.00000 0.00023 -0.00014 0.00008 0.07170 D59 3.13603 0.00000 0.00006 -0.00006 0.00000 3.13604 D60 -0.04794 0.00000 0.00006 0.00007 0.00014 -0.04780 D61 0.05406 0.00001 -0.00039 0.00031 -0.00008 0.05397 D62 -3.12992 0.00001 -0.00039 0.00044 0.00005 -3.12986 D63 -3.10488 -0.00000 -0.00003 0.00007 0.00003 -3.10485 D64 0.07860 -0.00000 -0.00021 0.00006 -0.00014 0.07846 D65 0.07969 -0.00000 -0.00003 -0.00007 -0.00010 0.07959 D66 -3.02001 -0.00000 -0.00020 -0.00007 -0.00027 -3.02029 D67 -0.03496 0.00000 0.00009 -0.00004 0.00005 -0.03490 D68 3.06269 0.00000 0.00027 -0.00003 0.00024 3.06293 D69 3.04990 -0.00000 -0.00006 -0.00002 -0.00008 3.04981 D70 -0.04040 0.00000 -0.00020 0.00015 -0.00005 -0.04045 D71 0.06256 0.00000 -0.00107 0.00037 -0.00070 0.06186 D72 3.14118 0.00000 -0.00087 0.00022 -0.00065 3.14053 D73 -3.07042 0.00000 -0.00064 0.00037 -0.00027 -3.07070 D74 0.00820 0.00000 -0.00044 0.00022 -0.00023 0.00797 D75 0.00590 0.00000 0.00012 -0.00007 0.00005 0.00594 D76 3.13334 0.00000 0.00015 -0.00001 0.00013 3.13347 D77 -3.11898 -0.00000 0.00007 -0.00015 -0.00007 -3.11906 D78 0.00846 -0.00000 0.00010 -0.00009 0.00001 0.00847 D79 -2.98016 -0.00001 -0.00060 -0.00038 -0.00098 -2.98114 D80 0.15842 -0.00001 -0.00067 -0.00030 -0.00098 0.15744 D81 0.17635 -0.00001 -0.00063 -0.00044 -0.00107 0.17528 D82 -2.96826 -0.00001 -0.00070 -0.00036 -0.00106 -2.96932 D83 -3.14020 0.00000 -0.00010 0.00006 -0.00004 -3.14025 D84 0.01417 -0.00000 -0.00016 0.00005 -0.00011 0.01406 D85 0.00441 -0.00000 -0.00003 -0.00001 -0.00004 0.00437 D86 -3.12440 -0.00000 -0.00009 -0.00003 -0.00012 -3.12452 D87 3.14025 -0.00000 0.00010 -0.00006 0.00005 3.14030 D88 0.00112 -0.00000 0.00011 -0.00010 0.00001 0.00113 D89 -0.00429 0.00000 0.00003 0.00002 0.00005 -0.00424 D90 3.13976 -0.00000 0.00004 -0.00003 0.00001 3.13978 D91 -0.00153 -0.00000 0.00001 -0.00001 0.00000 -0.00153 D92 -3.13894 0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D93 3.12754 0.00000 0.00007 0.00001 0.00007 3.12762 D94 -0.00986 0.00000 0.00004 0.00001 0.00006 -0.00980 D95 -0.00152 0.00000 0.00002 0.00002 0.00004 -0.00148 D96 -3.14130 0.00000 0.00002 0.00003 0.00004 -3.14126 D97 3.13590 0.00000 0.00004 0.00001 0.00005 3.13595 D98 -0.00388 0.00000 0.00004 0.00002 0.00006 -0.00383 D99 0.00164 -0.00000 -0.00002 -0.00001 -0.00003 0.00161 D100 3.14141 -0.00000 -0.00000 -0.00001 -0.00001 3.14139 D101 3.14142 -0.00000 -0.00002 -0.00002 -0.00004 3.14139 D102 -0.00199 -0.00000 -0.00000 -0.00001 -0.00002 -0.00201 D103 0.00129 0.00000 -0.00001 -0.00000 -0.00001 0.00128 D104 3.14039 0.00000 -0.00002 0.00004 0.00002 3.14042 D105 -3.13847 -0.00000 -0.00002 -0.00001 -0.00003 -3.13850 D106 0.00064 0.00000 -0.00003 0.00003 0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006633 0.000006 NO RMS Displacement 0.001648 0.000004 NO Predicted change in Energy=-1.231796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170928 5.337511 7.759136 2 9 0 -0.064864 7.413678 1.232921 3 9 0 2.953029 10.137542 4.859382 4 8 0 2.658082 5.909681 5.074371 5 1 0 1.709415 5.734817 5.005816 6 7 0 4.860385 6.183426 1.581164 7 7 0 4.829549 8.201249 2.604832 8 7 0 4.672094 7.206685 3.506339 9 7 0 1.851304 7.719220 8.777837 10 7 0 -0.033274 9.143543 15.999985 11 6 0 4.941386 7.535857 1.469971 12 6 0 4.682051 6.015729 2.878936 13 6 0 4.375211 7.497395 4.883945 14 6 0 2.863793 7.302358 5.167288 15 6 0 2.036132 8.089891 4.105170 16 6 0 1.298341 7.387158 3.149368 17 6 0 0.640734 8.101455 2.156732 18 6 0 0.651787 9.498749 2.123075 19 6 0 1.415614 10.189111 3.050512 20 6 0 2.104225 9.479568 3.998699 21 6 0 2.500348 7.833840 6.496118 22 6 0 2.162352 7.109709 7.622180 23 6 0 1.764838 5.494994 9.385335 24 6 0 1.636945 6.843209 9.764559 25 6 0 1.282268 7.314251 11.110102 26 6 0 1.237893 6.439230 12.204532 27 6 0 0.898928 6.905657 13.465826 28 6 0 0.600649 8.263579 13.644959 29 6 0 0.645441 9.148686 12.557676 30 6 0 0.985186 8.671843 11.301802 31 6 0 0.251104 8.748691 14.943734 32 1 0 5.095340 8.045135 0.528345 33 1 0 4.557593 5.081360 3.405260 34 1 0 1.267787 6.304305 3.123326 35 1 0 0.022348 9.999820 1.386597 36 1 0 2.502336 8.911646 6.618597 37 1 0 1.620033 4.617070 10.001634 38 1 0 1.478731 5.388146 12.085360 39 1 0 0.867591 6.227268 14.311778 40 1 0 0.413201 10.198460 12.703484 41 1 0 1.022328 9.345779 10.452782 42 1 0 4.669876 8.526384 5.077065 43 1 0 4.935964 6.822318 5.534467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204215 0.000000 3 F 5.662204 5.447782 0.000000 4 O 2.787949 4.942993 4.243585 0.000000 5 H 2.819861 4.494594 4.577336 0.967081 0.000000 6 N 6.790882 5.088504 5.479028 4.138546 4.675264 7 N 6.468084 5.143703 3.514762 4.008138 4.645777 8 N 5.275976 5.258331 3.657298 2.863073 3.632120 9 N 2.610067 7.790431 4.734592 4.200117 4.264520 10 N 9.341091 14.868073 11.576660 11.707702 11.641655 11 C 7.215383 5.013349 4.712795 4.566139 5.117771 12 C 5.530105 5.215058 4.888867 2.987914 3.665936 13 C 4.217901 5.749022 2.998929 2.346408 3.198125 14 C 3.325411 4.905982 2.853250 1.410850 1.953419 15 C 4.576596 3.622329 2.366941 2.465662 2.542495 16 C 5.119807 2.351978 3.636860 2.781631 2.519050 17 C 6.431781 1.350679 4.098375 4.169673 3.854910 18 C 7.168603 2.377705 3.631962 5.061301 4.857567 19 C 6.802915 3.632971 2.374514 4.894205 4.873424 20 C 5.594817 4.077055 1.376290 3.769339 3.897861 21 C 2.816983 5.870101 2.861969 2.397631 2.693042 22 C 1.777503 6.773147 4.174446 2.859571 2.990124 23 C 1.683519 8.572690 6.591608 4.422021 4.386431 24 C 2.563979 8.718396 6.053550 4.889996 4.886658 25 C 3.990764 9.969120 7.059313 6.347892 6.319761 26 C 4.673958 11.091571 8.400620 7.289482 7.248451 27 C 6.053377 12.281324 9.419940 8.631518 8.579016 28 C 6.758000 12.458889 9.286107 9.122984 9.069663 29 C 6.314915 11.478887 8.097316 8.398912 8.355665 30 C 5.007419 10.201370 6.893871 7.014914 6.984989 31 C 8.181707 13.779277 10.532020 10.547883 10.486769 32 H 8.256377 5.246225 5.265506 5.582718 6.070404 33 H 4.971722 5.614791 5.500370 2.660863 3.331802 34 H 4.820901 2.565209 4.532950 2.428008 2.015718 35 H 8.183079 2.592172 4.546218 6.105408 5.842533 36 H 3.766312 6.151417 2.191068 3.379450 3.649936 37 H 2.418950 9.356828 7.661282 5.198684 5.120112 38 H 4.381543 11.147237 8.771834 7.128593 7.091780 39 H 6.739991 13.165619 10.439688 9.414691 9.356928 40 H 7.152972 11.813440 8.245263 9.035291 8.992128 41 H 4.963994 9.482660 5.969976 6.588609 6.571194 42 H 4.858720 6.199461 2.364482 3.300675 4.069675 43 H 3.846976 6.622785 3.921540 2.496666 3.445685 6 7 8 9 10 6 N 0.000000 7 N 2.262842 0.000000 8 N 2.188335 1.351541 0.000000 9 N 7.950178 6.870828 6.000687 0.000000 10 N 15.511691 14.281634 13.490111 7.598668 0.000000 11 C 1.359409 1.320289 2.080305 7.936443 15.441930 12 C 1.320658 2.207574 1.346146 6.761067 14.289136 13 C 3.587516 2.428207 1.438906 4.645611 12.071076 14 C 4.254253 3.352370 2.457205 3.772926 11.363551 15 C 4.240474 3.172789 2.843756 4.690988 12.119374 16 C 4.073867 3.664518 3.397383 5.665306 13.038268 17 C 4.670713 4.213896 4.344412 6.741707 13.898772 18 C 5.384917 4.401056 4.830098 6.992240 13.898348 19 C 5.483697 3.975572 4.439290 6.252394 13.072158 20 C 4.930055 3.317281 3.464443 5.099309 12.194781 21 C 5.696526 4.549975 3.748144 2.375002 9.922603 22 C 6.680663 5.786120 4.821655 1.343055 8.896340 23 C 8.423861 7.917796 6.778247 2.307317 7.765224 24 C 8.820081 7.956047 6.964881 1.336774 6.852860 25 C 10.241208 9.257947 8.325846 2.434597 5.384042 26 C 11.226924 10.399949 9.383032 3.709027 4.830594 27 C 12.548304 11.622802 10.654519 4.852437 3.507007 28 C 12.961772 11.822516 10.976580 5.054636 2.592748 29 C 12.126101 10.838058 10.095147 4.217186 3.508585 30 C 10.756402 9.520393 8.746955 2.833382 4.830391 31 C 14.366082 13.172333 12.358678 6.452808 1.162947 32 H 2.151649 2.099242 3.122593 8.870406 16.336488 33 H 2.152570 3.232391 2.130806 6.568629 14.007301 34 H 3.911474 4.068584 3.542640 5.857984 13.249995 35 H 6.165170 5.275238 5.823663 7.948374 14.638559 36 H 6.195103 4.693708 4.159434 2.551086 9.720778 37 H 9.157383 8.823832 7.629551 3.342828 7.694322 38 H 11.063733 10.441357 9.332966 4.063548 5.631469 39 H 13.342146 12.515842 11.497435 5.815335 3.488016 40 H 12.633445 11.201596 10.567704 4.860604 3.489858 41 H 10.170387 8.797455 8.133240 2.477568 5.650367 42 H 4.212727 2.498628 2.051534 4.721396 11.908429 43 H 4.005309 3.239682 2.081026 4.564976 11.815603 11 12 13 14 15 11 C 0.000000 12 C 2.088834 0.000000 13 C 3.460817 2.511881 0.000000 14 C 4.247478 3.193435 1.550067 0.000000 15 C 3.961279 3.578643 2.535514 1.559912 0.000000 16 C 4.014258 3.661071 3.533842 2.555353 1.397043 17 C 4.391714 4.604787 4.663570 3.826746 2.396597 18 C 4.762369 5.380128 5.048931 4.357102 2.798212 19 C 4.687103 5.302467 4.400684 3.861516 2.429829 20 C 4.268719 4.460631 3.141663 2.585109 1.395412 21 C 5.595500 4.598843 2.495477 1.476603 2.449018 22 C 6.764194 5.481244 3.541889 2.560397 3.653225 23 C 8.769754 7.149442 5.575498 4.718707 5.889587 24 C 8.955406 7.574246 5.634399 4.780259 5.808808 25 C 10.313602 8.999821 6.954485 6.149667 7.087947 26 C 11.408297 9.950292 8.034517 7.274018 8.304307 27 C 12.674350 11.277686 9.278112 8.537201 9.503553 28 C 12.946116 11.731066 9.570252 8.827042 9.648748 29 C 11.999732 10.944754 8.690460 7.933968 8.631333 30 C 10.658653 9.574258 7.352584 6.560253 7.296209 31 C 14.318240 13.140080 10.944101 10.222373 11.004308 32 H 1.081539 3.132823 4.448579 5.201088 4.706850 33 H 3.149158 1.079608 2.838486 3.302504 3.987343 34 H 4.212557 3.435141 3.765545 2.778691 2.177772 35 H 5.502273 6.309745 6.118904 5.444606 3.885073 36 H 5.860897 5.207931 2.918352 2.196988 2.685133 37 H 9.609370 7.878136 6.486758 5.668211 6.855794 38 H 11.370538 9.767976 8.043563 7.310426 8.443551 39 H 13.535887 12.054241 10.139066 9.421377 10.440771 40 H 12.401037 11.499567 9.172702 8.437242 9.000609 41 H 9.966230 9.046875 6.757980 5.958441 6.549598 42 H 3.750465 3.336960 1.087631 2.183648 2.841076 43 H 4.126657 2.786916 1.092407 2.158507 3.472558 16 17 18 19 20 16 C 0.000000 17 C 1.388521 0.000000 18 C 2.435184 1.397743 0.000000 19 C 2.806147 2.399498 1.385703 0.000000 20 C 2.397705 2.726507 2.372322 1.369925 0.000000 21 C 3.584004 4.728641 5.031163 4.312325 3.017024 22 C 4.563940 5.759341 6.182999 5.562417 4.330038 23 C 6.533391 7.765948 8.367159 7.892191 6.708790 24 C 6.646148 7.775259 8.149521 7.504830 6.357191 25 C 7.961084 9.010776 9.270177 8.558013 7.479055 26 C 9.104845 10.201856 10.551774 9.893900 8.793740 27 C 10.335409 11.375069 11.638006 10.932831 9.884546 28 C 10.555203 11.489440 11.588013 10.798803 9.838175 29 C 9.594035 10.453532 10.440473 9.594885 8.688706 30 C 8.258975 9.169313 9.221928 8.400664 7.432361 31 C 11.918789 12.809299 12.848829 12.036594 11.124838 32 H 4.660461 4.743240 4.939770 4.949580 4.800805 33 H 4.000614 5.101135 6.034290 6.007245 5.071038 34 H 1.083598 2.134771 3.403591 3.888300 3.398265 35 H 3.400224 2.139930 1.090718 2.178448 3.380525 36 H 3.976080 4.902061 4.896829 3.942601 2.710146 37 H 7.398002 8.639586 9.318797 8.911090 7.740385 38 H 9.158632 10.326758 10.808701 10.231409 9.084331 39 H 11.230774 12.300780 12.621950 11.950424 10.884223 40 H 9.998401 10.755611 10.606204 9.704884 8.896609 41 H 7.566521 8.397524 8.339348 7.460528 6.545502 42 H 4.047357 4.994286 5.081003 4.178731 2.941768 43 H 4.386348 5.611976 6.095494 5.467923 4.175920 21 22 23 24 25 21 C 0.000000 22 C 1.380806 0.000000 23 C 3.789295 2.423641 0.000000 24 C 3.522715 2.221905 1.406361 0.000000 25 C 4.800265 3.603052 2.552918 1.469069 0.000000 26 C 6.010384 4.722511 3.019457 2.505176 1.401930 27 C 7.211303 5.982146 4.403427 3.774645 2.421432 28 C 7.409417 6.328048 5.211985 4.260148 2.791295 29 C 6.473946 5.551357 4.966513 3.754970 2.422017 30 C 5.108088 4.167205 3.791183 2.476249 1.402876 31 C 8.789668 7.742369 6.616172 5.689927 4.221095 32 H 6.510987 7.733042 9.800089 9.935431 11.271526 33 H 4.621884 5.256786 6.613008 7.216300 8.664765 34 H 3.903129 4.657104 6.333625 6.673281 8.050391 35 H 6.077759 7.198254 9.343958 9.097328 10.165935 36 H 1.084744 2.090394 4.457831 3.863213 4.920758 37 H 4.838513 3.488432 1.082379 2.238791 2.935570 38 H 6.185851 4.832296 2.717243 2.743785 2.167858 39 H 8.144416 6.870650 5.060742 4.652794 3.406497 40 H 6.962686 6.198351 5.912666 4.625206 3.407756 41 H 4.486167 3.783117 4.064396 2.667258 2.150987 42 H 2.683315 3.843470 6.015793 5.831325 7.024435 43 H 2.807165 3.483398 5.162075 5.364480 6.684250 26 27 28 29 30 26 C 0.000000 27 C 1.386836 0.000000 28 C 2.410220 1.401789 0.000000 29 C 2.795865 2.433140 1.402713 0.000000 30 C 2.421434 2.794611 2.409342 1.385649 0.000000 31 C 3.716260 2.449625 1.429801 2.451279 3.715972 32 H 12.401297 13.648688 13.867066 12.873392 11.547879 33 H 9.502179 10.859506 11.429583 10.752432 9.381314 34 H 9.082257 10.366532 10.723273 9.873438 8.518954 35 H 11.453517 12.500000 12.394208 11.220770 10.049969 36 H 6.238135 7.312965 7.307952 6.227111 4.928657 37 H 2.884277 4.214053 5.254520 5.293271 4.305189 38 H 1.084888 2.131829 3.386959 3.880607 3.411776 39 H 2.150009 1.084818 2.159275 3.414807 3.879398 40 H 3.880835 3.414623 2.159925 1.084998 2.149985 41 H 3.400459 3.879157 3.396905 2.147432 1.084622 42 H 8.181412 9.339064 9.488756 8.517211 7.235016 43 H 7.636245 8.900059 9.308720 8.552545 7.231289 31 32 33 34 35 31 C 0.000000 32 H 15.223832 0.000000 33 H 12.850352 4.165307 0.000000 34 H 12.113245 4.941111 3.521066 0.000000 35 H 13.616667 5.503875 6.988183 4.268979 0.000000 36 H 8.625689 6.675753 5.405618 4.532026 5.891374 37 H 6.585484 10.657045 7.235813 7.090978 10.283262 38 H 4.579370 12.397744 9.215077 9.011210 11.741045 39 H 2.671517 14.531398 11.570711 11.195872 13.490993 40 H 2.673354 13.220940 11.393756 10.376617 11.325377 41 H 4.595644 10.806275 8.963869 7.939254 9.144586 42 H 10.813238 4.593852 3.830892 4.508763 6.114743 43 H 10.686118 5.155768 2.776261 4.420120 7.172515 36 37 38 39 40 36 H 0.000000 37 H 5.537760 0.000000 38 H 6.583944 2.226306 0.000000 39 H 8.310434 4.662214 2.456533 0.000000 40 H 6.560962 6.317305 4.965536 4.308532 0.000000 41 H 4.132781 4.787638 4.305401 4.963961 2.482691 42 H 2.687560 6.988252 8.315536 10.248085 8.892547 43 H 3.385731 5.984488 7.544767 9.692622 9.124062 41 42 43 41 H 0.000000 42 H 6.547851 0.000000 43 H 6.773052 1.784338 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401273 0.0577976 0.0549383 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1694686732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1246923084 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.000083 0.000104 -0.000233 Rot= 1.000000 -0.000004 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3052 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3361 2676. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147220 A.U. after 8 cycles NFock= 8 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 0.000007853 0.000023524 -0.000031361 2 9 -0.000008102 0.000010664 0.000001542 3 9 -0.000007180 0.000005976 0.000002162 4 8 0.000035903 0.000065286 -0.000035548 5 1 -0.000034586 -0.000004794 0.000023398 6 7 -0.000020956 0.000007525 0.000011642 7 7 -0.000028731 0.000007352 0.000012571 8 7 -0.000002399 0.000020249 0.000007392 9 7 -0.000013203 -0.000017578 0.000014003 10 7 0.000002114 -0.000006730 -0.000015383 11 6 0.000029148 -0.000028858 0.000007598 12 6 0.000016811 -0.000002441 -0.000019516 13 6 0.000030020 0.000006527 -0.000008758 14 6 -0.000004525 -0.000095533 0.000019060 15 6 -0.000006257 0.000061606 -0.000029997 16 6 -0.000024125 -0.000041913 -0.000004486 17 6 0.000030650 0.000019355 0.000026915 18 6 -0.000006848 -0.000015016 -0.000012682 19 6 -0.000013349 0.000003737 -0.000022776 20 6 0.000015384 -0.000032366 0.000023742 21 6 -0.000000714 0.000023178 0.000007529 22 6 -0.000000171 -0.000014138 0.000001950 23 6 -0.000007954 -0.000010192 0.000039380 24 6 0.000007094 0.000014396 -0.000030094 25 6 0.000004754 -0.000008081 -0.000004504 26 6 -0.000011575 0.000012950 0.000017300 27 6 0.000005812 -0.000004032 -0.000024273 28 6 -0.000003231 0.000004668 -0.000000034 29 6 0.000005164 -0.000020972 -0.000004868 30 6 -0.000000484 0.000014188 0.000009043 31 6 -0.000002059 0.000009296 0.000023397 32 1 -0.000001049 0.000001082 0.000000995 33 1 -0.000002862 -0.000008001 -0.000008719 34 1 0.000009128 0.000002415 -0.000001078 35 1 0.000004832 0.000008243 0.000001414 36 1 0.000000274 -0.000002156 -0.000000109 37 1 0.000004208 0.000001631 -0.000002487 38 1 -0.000000429 -0.000005922 -0.000001788 39 1 -0.000001271 -0.000001709 0.000005910 40 1 -0.000001265 0.000004411 0.000003025 41 1 0.000002355 -0.000002192 -0.000001567 42 1 -0.000009137 0.000002831 0.000003290 43 1 0.000000960 -0.000008468 -0.000003234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095533 RMS 0.000018836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058792 RMS 0.000008844 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.18D-07 DEPred=-1.23D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 4.52D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00222 0.00481 0.00924 0.01168 0.01188 Eigenvalues --- 0.01299 0.01497 0.01551 0.01714 0.01792 Eigenvalues --- 0.01804 0.01836 0.01941 0.02021 0.02061 Eigenvalues --- 0.02064 0.02123 0.02125 0.02131 0.02166 Eigenvalues --- 0.02166 0.02169 0.02196 0.02200 0.02205 Eigenvalues --- 0.02246 0.02289 0.02297 0.02373 0.02410 Eigenvalues --- 0.02456 0.02504 0.02540 0.03203 0.03807 Eigenvalues --- 0.05431 0.05522 0.06242 0.06725 0.07452 Eigenvalues --- 0.07848 0.08459 0.09233 0.11920 0.12797 Eigenvalues --- 0.15635 0.15800 0.15998 0.16000 0.16001 Eigenvalues --- 0.16001 0.16006 0.16035 0.16076 0.16085 Eigenvalues --- 0.16130 0.16553 0.20329 0.22042 0.22326 Eigenvalues --- 0.22773 0.23011 0.23534 0.23664 0.23738 Eigenvalues --- 0.23996 0.24122 0.24782 0.24978 0.25014 Eigenvalues --- 0.25052 0.25153 0.25586 0.25894 0.26267 Eigenvalues --- 0.26844 0.28369 0.30509 0.33353 0.34377 Eigenvalues --- 0.34526 0.34898 0.34920 0.35265 0.35305 Eigenvalues --- 0.35336 0.35358 0.35383 0.35554 0.35728 Eigenvalues --- 0.35764 0.35914 0.36193 0.36423 0.38644 Eigenvalues --- 0.40439 0.41055 0.41577 0.42148 0.42328 Eigenvalues --- 0.43178 0.44321 0.44769 0.45399 0.45546 Eigenvalues --- 0.46329 0.46515 0.46804 0.46911 0.48151 Eigenvalues --- 0.48624 0.49702 0.51520 0.52240 0.52799 Eigenvalues --- 0.53886 0.53933 0.54831 0.56107 0.56931 Eigenvalues --- 0.60318 0.69184 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.12773872D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78093 -0.21946 -0.45377 -0.24190 0.03031 RFO-DIIS coefs: 0.03868 0.05262 0.01260 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00169097 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35899 -0.00002 -0.00005 -0.00002 -0.00008 3.35892 R2 3.18139 0.00003 -0.00006 0.00007 0.00001 3.18140 R3 2.55241 -0.00000 0.00002 0.00000 0.00002 2.55244 R4 2.60081 -0.00000 -0.00004 -0.00002 -0.00007 2.60074 R5 1.82752 0.00003 0.00006 -0.00001 0.00006 1.82758 R6 2.66612 -0.00006 -0.00007 -0.00002 -0.00009 2.66603 R7 2.56891 -0.00001 0.00000 -0.00001 -0.00001 2.56890 R8 2.49568 -0.00002 0.00007 -0.00006 0.00001 2.49569 R9 2.55404 -0.00001 0.00005 -0.00005 -0.00000 2.55404 R10 2.49498 0.00001 -0.00000 0.00001 0.00000 2.49499 R11 2.54385 0.00002 -0.00002 0.00004 0.00002 2.54386 R12 2.71914 -0.00001 -0.00001 -0.00001 -0.00002 2.71912 R13 2.53801 -0.00000 0.00004 -0.00001 0.00002 2.53803 R14 2.52614 -0.00002 -0.00005 0.00003 -0.00002 2.52611 R15 2.19765 -0.00002 -0.00001 0.00000 -0.00001 2.19764 R16 2.04381 -0.00000 0.00002 -0.00002 0.00000 2.04382 R17 2.04016 0.00000 0.00003 -0.00002 0.00001 2.04017 R18 2.92920 0.00001 0.00017 -0.00000 0.00017 2.92937 R19 2.05532 0.00000 0.00006 -0.00003 0.00003 2.05535 R20 2.06435 0.00000 0.00002 -0.00001 0.00000 2.06435 R21 2.94781 0.00002 -0.00020 0.00016 -0.00003 2.94777 R22 2.79037 0.00001 -0.00003 0.00001 -0.00002 2.79036 R23 2.64003 0.00001 -0.00002 0.00001 -0.00001 2.64002 R24 2.63695 -0.00002 -0.00006 -0.00001 -0.00007 2.63688 R25 2.62392 -0.00001 0.00004 -0.00002 0.00001 2.62394 R26 2.04770 -0.00000 0.00001 -0.00002 -0.00001 2.04770 R27 2.64135 -0.00001 -0.00009 0.00004 -0.00005 2.64130 R28 2.61860 -0.00001 0.00002 -0.00003 -0.00000 2.61860 R29 2.06116 0.00000 0.00002 -0.00002 0.00000 2.06116 R30 2.58878 0.00002 0.00008 -0.00003 0.00005 2.58883 R31 2.60934 -0.00000 -0.00006 0.00003 -0.00002 2.60932 R32 2.04987 -0.00000 0.00001 -0.00001 -0.00000 2.04987 R33 2.65764 0.00000 0.00006 -0.00003 0.00003 2.65767 R34 2.04540 -0.00000 0.00000 -0.00001 -0.00001 2.04539 R35 2.77614 0.00001 -0.00006 0.00006 0.00000 2.77614 R36 2.64926 0.00000 -0.00001 0.00003 0.00001 2.64928 R37 2.65105 0.00001 -0.00002 0.00002 0.00001 2.65106 R38 2.62074 -0.00001 0.00000 -0.00002 -0.00002 2.62072 R39 2.05014 0.00001 0.00002 -0.00001 0.00001 2.05015 R40 2.64900 0.00000 -0.00002 0.00001 -0.00001 2.64899 R41 2.05001 0.00001 0.00001 -0.00000 0.00001 2.05002 R42 2.65074 -0.00001 -0.00002 0.00001 -0.00001 2.65073 R43 2.70193 0.00001 0.00005 -0.00002 0.00002 2.70196 R44 2.61850 -0.00000 0.00002 -0.00002 0.00000 2.61850 R45 2.05035 0.00001 0.00001 -0.00000 0.00001 2.05036 R46 2.04964 0.00000 0.00001 -0.00001 -0.00000 2.04964 A1 1.55079 0.00000 0.00001 0.00001 0.00002 1.55081 A2 1.90306 -0.00000 -0.00015 0.00007 -0.00009 1.90297 A3 1.78723 -0.00000 0.00013 -0.00013 0.00001 1.78724 A4 1.78477 -0.00001 0.00015 -0.00013 0.00002 1.78480 A5 1.91696 -0.00000 -0.00006 0.00004 -0.00003 1.91694 A6 2.11060 -0.00001 0.00007 -0.00005 0.00002 2.11062 A7 2.24784 0.00001 -0.00004 0.00001 -0.00003 2.24781 A8 1.95507 0.00001 -0.00001 0.00001 0.00001 1.95507 A9 2.01090 0.00001 -0.00017 0.00016 -0.00001 2.01089 A10 2.15096 -0.00000 0.00006 -0.00006 -0.00000 2.15096 A11 2.12128 -0.00001 0.00011 -0.00009 0.00002 2.12130 A12 1.92480 0.00000 -0.00005 0.00006 0.00001 1.92481 A13 2.21997 -0.00001 0.00003 -0.00007 -0.00004 2.21993 A14 2.13842 0.00001 0.00002 0.00002 0.00003 2.13845 A15 1.92919 0.00000 0.00003 0.00003 0.00005 1.92924 A16 1.88099 0.00001 0.00001 0.00003 0.00004 1.88102 A17 1.91703 -0.00000 -0.00002 -0.00001 -0.00003 1.91700 A18 1.92917 -0.00001 -0.00013 0.00001 -0.00013 1.92904 A19 1.89011 0.00000 0.00011 -0.00006 0.00004 1.89015 A20 1.91755 0.00000 0.00001 0.00001 0.00002 1.91757 A21 1.82796 0.00001 0.00013 -0.00002 0.00011 1.82806 A22 1.95643 -0.00001 -0.00004 -0.00001 -0.00005 1.95639 A23 1.95917 0.00001 -0.00002 0.00001 -0.00002 1.95915 A24 1.90643 -0.00000 -0.00032 0.00006 -0.00026 1.90617 A25 1.93822 -0.00001 -0.00043 0.00008 -0.00035 1.93786 A26 1.87594 0.00000 0.00063 -0.00010 0.00053 1.87647 A27 2.08528 -0.00002 0.00001 -0.00010 -0.00009 2.08520 A28 2.12803 0.00001 -0.00008 0.00006 -0.00002 2.12802 A29 2.06521 0.00001 0.00005 0.00005 0.00009 2.06530 A30 2.07196 -0.00002 -0.00006 -0.00001 -0.00007 2.07189 A31 2.13412 0.00001 -0.00004 -0.00002 -0.00007 2.13406 A32 2.07549 0.00002 0.00010 0.00003 0.00014 2.07563 A33 2.06509 0.00000 -0.00000 -0.00000 -0.00000 2.06509 A34 2.09060 -0.00002 -0.00005 -0.00000 -0.00005 2.09054 A35 2.12673 0.00002 0.00006 -0.00001 0.00006 2.12678 A36 2.07863 -0.00000 -0.00002 -0.00003 -0.00004 2.07859 A37 2.06116 0.00001 0.00006 0.00002 0.00008 2.06124 A38 2.14260 -0.00001 -0.00004 0.00000 -0.00004 2.14256 A39 2.07406 0.00000 -0.00001 0.00007 0.00006 2.07411 A40 2.04709 0.00001 -0.00004 0.00008 0.00004 2.04713 A41 2.08890 -0.00000 0.00007 -0.00002 0.00005 2.08895 A42 2.14611 -0.00001 -0.00002 -0.00006 -0.00008 2.14602 A43 2.22105 -0.00002 -0.00003 -0.00008 -0.00011 2.22094 A44 2.04743 0.00001 0.00007 0.00004 0.00011 2.04754 A45 2.01467 0.00001 -0.00005 0.00005 0.00000 2.01467 A46 1.96849 0.00000 0.00001 -0.00000 0.00000 1.96849 A47 2.19508 -0.00001 0.00004 -0.00006 -0.00002 2.19505 A48 2.11813 0.00001 -0.00004 0.00006 0.00002 2.11815 A49 1.95205 -0.00001 0.00000 -0.00002 -0.00002 1.95203 A50 2.10181 0.00001 -0.00003 -0.00000 -0.00003 2.10177 A51 2.22922 0.00001 0.00003 0.00003 0.00005 2.22927 A52 1.99830 0.00001 -0.00001 0.00000 -0.00001 1.99829 A53 2.09979 -0.00000 -0.00003 0.00002 -0.00001 2.09978 A54 2.18501 -0.00000 0.00004 -0.00002 0.00002 2.18503 A55 2.12061 0.00001 -0.00001 0.00001 0.00001 2.12062 A56 2.07896 0.00000 0.00001 0.00001 0.00002 2.07898 A57 2.08361 -0.00001 -0.00000 -0.00002 -0.00002 2.08358 A58 2.10344 0.00000 -0.00001 0.00002 0.00001 2.10345 A59 2.10822 -0.00000 0.00002 -0.00000 0.00002 2.10824 A60 2.07146 -0.00000 -0.00001 -0.00002 -0.00003 2.07143 A61 2.08751 0.00000 0.00002 -0.00001 0.00001 2.08752 A62 2.10129 0.00000 -0.00001 0.00001 -0.00000 2.10129 A63 2.09437 -0.00001 -0.00001 0.00000 -0.00001 2.09437 A64 2.10064 -0.00001 -0.00002 0.00000 -0.00001 2.10063 A65 2.09067 0.00000 0.00001 -0.00000 0.00001 2.09067 A66 2.09187 0.00000 0.00001 -0.00000 0.00001 2.09188 A67 2.08658 0.00001 0.00001 0.00001 0.00001 2.08659 A68 2.09383 -0.00001 -0.00001 0.00000 -0.00001 2.09382 A69 2.10277 -0.00000 0.00000 -0.00001 -0.00001 2.10277 A70 2.10458 -0.00000 -0.00000 0.00000 0.00000 2.10458 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09906 0.00000 -0.00000 0.00000 -0.00000 2.09906 A73 3.14186 0.00000 -0.00009 0.00010 0.00001 3.14187 A74 3.14155 -0.00000 0.00058 -0.00033 0.00025 3.14180 D1 -0.00826 -0.00000 -0.00009 0.00002 -0.00007 -0.00833 D2 3.07505 -0.00000 -0.00002 -0.00005 -0.00006 3.07499 D3 0.00132 0.00000 0.00012 -0.00008 0.00004 0.00136 D4 3.12769 0.00000 0.00015 0.00004 0.00019 3.12788 D5 -2.88091 -0.00001 -0.00083 -0.00055 -0.00138 -2.88229 D6 -0.81592 -0.00002 -0.00116 -0.00049 -0.00165 -0.81757 D7 1.29756 -0.00001 -0.00038 -0.00063 -0.00101 1.29655 D8 0.00350 -0.00001 0.00043 -0.00061 -0.00018 0.00332 D9 3.13555 0.00000 -0.00011 0.00012 0.00001 3.13556 D10 -0.01081 0.00001 -0.00025 0.00034 0.00009 -0.01072 D11 3.13056 0.00000 -0.00013 0.00019 0.00006 3.13062 D12 -0.01158 -0.00001 0.00024 -0.00036 -0.00012 -0.01170 D13 -3.03067 -0.00001 0.00047 -0.00037 0.00010 -3.03057 D14 0.00498 0.00001 -0.00042 0.00061 0.00019 0.00517 D15 -3.12724 -0.00000 0.00011 -0.00011 0.00000 -3.12724 D16 0.01485 0.00000 0.00001 0.00001 0.00002 0.01486 D17 -3.12653 0.00000 -0.00010 0.00014 0.00005 -3.12649 D18 3.02154 -0.00000 -0.00024 0.00002 -0.00022 3.02133 D19 -0.11984 0.00000 -0.00035 0.00016 -0.00019 -0.12003 D20 1.75588 -0.00001 -0.00036 0.00001 -0.00035 1.75553 D21 -0.35404 0.00000 -0.00022 -0.00003 -0.00025 -0.35429 D22 -2.44271 -0.00000 -0.00022 -0.00006 -0.00028 -2.44299 D23 -1.23769 -0.00001 -0.00007 -0.00001 -0.00009 -1.23778 D24 2.93557 0.00000 0.00007 -0.00006 0.00001 2.93558 D25 0.84690 -0.00000 0.00006 -0.00008 -0.00002 0.84688 D26 0.01314 0.00000 0.00002 0.00006 0.00008 0.01322 D27 -3.07308 0.00000 -0.00005 0.00013 0.00008 -3.07300 D28 -0.01234 -0.00000 0.00008 -0.00013 -0.00005 -0.01239 D29 -3.14062 -0.00000 -0.00013 -0.00003 -0.00016 -3.14078 D30 1.20776 -0.00000 -0.00020 -0.00001 -0.00021 1.20755 D31 -0.89087 0.00000 -0.00007 -0.00001 -0.00008 -0.89095 D32 -2.95686 0.00000 -0.00038 0.00003 -0.00036 -2.95722 D33 -2.99442 -0.00000 -0.00026 0.00005 -0.00021 -2.99463 D34 1.19013 0.00000 -0.00013 0.00004 -0.00008 1.19005 D35 -0.87586 0.00000 -0.00044 0.00009 -0.00036 -0.87622 D36 -0.89302 -0.00000 -0.00026 0.00003 -0.00023 -0.89325 D37 -2.99165 0.00000 -0.00012 0.00002 -0.00011 -2.99176 D38 1.22554 0.00000 -0.00044 0.00006 -0.00038 1.22516 D39 -0.08508 -0.00000 -0.00035 -0.00006 -0.00041 -0.08549 D40 -3.12133 -0.00000 -0.00015 -0.00011 -0.00026 -3.12160 D41 1.93279 0.00000 -0.00041 -0.00006 -0.00047 1.93233 D42 -1.10346 0.00000 -0.00021 -0.00011 -0.00032 -1.10378 D43 -2.24587 -0.00000 -0.00074 0.00001 -0.00073 -2.24660 D44 1.00106 -0.00000 -0.00054 -0.00004 -0.00058 1.00048 D45 0.14523 0.00001 0.00128 -0.00012 0.00116 0.14639 D46 -3.00554 0.00001 0.00075 -0.00001 0.00074 -3.00480 D47 -1.89450 -0.00000 0.00141 -0.00014 0.00127 -1.89323 D48 1.23791 -0.00000 0.00088 -0.00003 0.00085 1.23876 D49 2.30436 0.00000 0.00166 -0.00020 0.00146 2.30582 D50 -0.84641 0.00000 0.00113 -0.00009 0.00104 -0.84537 D51 -3.06638 0.00000 0.00005 0.00009 0.00014 -3.06624 D52 0.01358 -0.00000 0.00014 0.00003 0.00017 0.01375 D53 -0.02634 0.00000 -0.00015 0.00014 -0.00001 -0.02635 D54 3.05362 -0.00000 -0.00005 0.00007 0.00002 3.05364 D55 0.01770 -0.00001 -0.00029 0.00001 -0.00028 0.01743 D56 3.10912 -0.00001 -0.00012 -0.00008 -0.00019 3.10893 D57 -3.01972 -0.00001 -0.00009 -0.00003 -0.00012 -3.01984 D58 0.07170 -0.00000 0.00008 -0.00011 -0.00003 0.07167 D59 3.13604 0.00000 -0.00024 0.00031 0.00007 3.13611 D60 -0.04780 -0.00000 0.00020 -0.00010 0.00011 -0.04770 D61 0.05397 0.00001 -0.00032 0.00037 0.00005 0.05402 D62 -3.12986 0.00000 0.00012 -0.00003 0.00008 -3.12978 D63 -3.10485 -0.00000 0.00026 -0.00039 -0.00013 -3.10498 D64 0.07846 -0.00000 -0.00001 -0.00023 -0.00024 0.07822 D65 0.07959 -0.00000 -0.00019 0.00003 -0.00017 0.07942 D66 -3.02029 -0.00000 -0.00046 0.00018 -0.00028 -3.02056 D67 -0.03490 0.00000 0.00012 0.00000 0.00012 -0.03478 D68 3.06293 0.00000 0.00040 -0.00016 0.00024 3.06317 D69 3.04981 0.00000 0.00010 -0.00004 0.00006 3.04988 D70 -0.04045 0.00000 -0.00007 0.00004 -0.00002 -0.04047 D71 0.06186 0.00000 -0.00085 0.00025 -0.00060 0.06126 D72 3.14053 0.00000 -0.00077 0.00017 -0.00060 3.13993 D73 -3.07070 0.00000 -0.00033 0.00014 -0.00019 -3.07088 D74 0.00797 0.00000 -0.00025 0.00007 -0.00018 0.00778 D75 0.00594 -0.00000 -0.00014 0.00014 -0.00000 0.00594 D76 3.13347 0.00000 0.00007 0.00004 0.00011 3.13358 D77 -3.11906 -0.00000 -0.00017 0.00001 -0.00016 -3.11922 D78 0.00847 -0.00000 0.00004 -0.00009 -0.00005 0.00842 D79 -2.98114 -0.00001 -0.00109 -0.00032 -0.00140 -2.98254 D80 0.15744 -0.00001 -0.00108 -0.00032 -0.00141 0.15604 D81 0.17528 -0.00001 -0.00131 -0.00021 -0.00152 0.17376 D82 -2.96932 -0.00001 -0.00131 -0.00021 -0.00152 -2.97085 D83 -3.14025 0.00000 -0.00004 -0.00001 -0.00005 -3.14030 D84 0.01406 -0.00000 -0.00013 -0.00001 -0.00015 0.01391 D85 0.00437 -0.00000 -0.00005 -0.00000 -0.00005 0.00431 D86 -3.12452 -0.00000 -0.00014 -0.00001 -0.00014 -3.12466 D87 3.14030 -0.00000 0.00005 0.00000 0.00006 3.14035 D88 0.00113 -0.00000 0.00000 0.00000 0.00001 0.00114 D89 -0.00424 0.00000 0.00006 -0.00001 0.00005 -0.00419 D90 3.13978 -0.00000 0.00001 -0.00000 0.00000 3.13978 D91 -0.00153 0.00000 0.00000 0.00001 0.00002 -0.00151 D92 -3.13895 -0.00000 -0.00002 0.00000 -0.00002 -3.13897 D93 3.12762 0.00000 0.00009 0.00002 0.00011 3.12772 D94 -0.00980 0.00000 0.00007 0.00001 0.00007 -0.00973 D95 -0.00148 -0.00000 0.00003 -0.00001 0.00002 -0.00146 D96 -3.14126 0.00000 0.00002 -0.00000 0.00002 -3.14124 D97 3.13595 0.00000 0.00006 -0.00000 0.00005 3.13601 D98 -0.00383 0.00000 0.00004 0.00001 0.00005 -0.00378 D99 0.00161 -0.00000 -0.00002 0.00000 -0.00002 0.00159 D100 3.14139 0.00000 -0.00001 0.00001 -0.00000 3.14139 D101 3.14139 -0.00000 -0.00001 -0.00001 -0.00002 3.14137 D102 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D103 0.00128 -0.00000 -0.00002 0.00000 -0.00002 0.00126 D104 3.14042 0.00000 0.00003 0.00000 0.00003 3.14045 D105 -3.13850 -0.00000 -0.00004 0.00000 -0.00003 -3.13853 D106 0.00064 0.00000 0.00001 0.00000 0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007214 0.000006 NO RMS Displacement 0.001691 0.000004 NO Predicted change in Energy=-9.879572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.170770 5.337833 7.759099 2 9 0 -0.062148 7.413138 1.229437 3 9 0 2.950560 10.137961 4.859491 4 8 0 2.656326 5.910129 5.074238 5 1 0 1.707590 5.735225 5.006314 6 7 0 4.861316 6.183196 1.582779 7 7 0 4.829135 8.201321 2.605780 8 7 0 4.671575 7.207002 3.507538 9 7 0 1.849986 7.719336 8.777862 10 7 0 -0.030842 9.142971 16.001119 11 6 0 4.941994 7.535608 1.471207 12 6 0 4.682327 6.015846 2.880509 13 6 0 4.373579 7.498021 4.884829 14 6 0 2.861909 7.302774 5.167161 15 6 0 2.035213 8.090075 4.104144 16 6 0 1.298797 7.387039 3.147512 17 6 0 0.642221 8.101135 2.154040 18 6 0 0.653019 9.498401 2.120207 19 6 0 1.415478 10.189000 3.048590 20 6 0 2.103112 9.479729 3.997726 21 6 0 2.498010 7.834260 6.495854 22 6 0 2.160962 7.109980 7.622089 23 6 0 1.765361 5.495079 9.385498 24 6 0 1.636713 6.843239 9.764727 25 6 0 1.282491 7.314130 11.110444 26 6 0 1.237635 6.438826 12.204636 27 6 0 0.899180 6.905117 13.466107 28 6 0 0.601875 8.263191 13.645691 29 6 0 0.647110 9.148569 12.558657 30 6 0 0.986341 8.671866 11.302591 31 6 0 0.252872 8.748174 14.944674 32 1 0 5.096304 8.044633 0.529499 33 1 0 4.557905 5.081574 3.407022 34 1 0 1.268614 6.304175 3.121608 35 1 0 0.024565 9.999317 1.382779 36 1 0 2.499165 8.912080 6.618219 37 1 0 1.621613 4.617056 10.001894 38 1 0 1.477620 5.387580 12.085134 39 1 0 0.867459 6.226493 14.311862 40 1 0 0.415622 10.198467 12.704807 41 1 0 1.023841 9.346035 10.453772 42 1 0 4.667791 8.527162 5.077914 43 1 0 4.934033 6.823258 5.535940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206198 0.000000 3 F 5.661892 5.447785 0.000000 4 O 2.787789 4.942836 4.243495 0.000000 5 H 2.819624 4.495794 4.577184 0.967111 0.000000 6 N 6.789742 5.087053 5.479781 4.138457 4.676244 7 N 6.467083 5.142004 3.515513 4.007985 4.646314 8 N 5.274807 5.257411 3.657894 2.863155 3.632858 9 N 2.610044 7.792864 4.734410 4.200029 4.263982 10 N 9.341148 14.872655 11.576468 11.707641 11.641332 11 C 7.214394 5.011476 4.713653 4.565993 5.118567 12 C 5.528857 5.214260 4.889501 2.988027 3.666995 13 C 4.216658 5.748458 2.999151 2.346537 3.198391 14 C 3.325178 4.905910 2.853210 1.410800 1.953338 15 C 4.577325 3.622307 2.366906 2.465568 2.542944 16 C 5.121163 2.351992 3.636862 2.781442 2.520069 17 C 6.433427 1.350691 4.098360 4.169494 3.855906 18 C 7.170146 2.377657 3.631998 5.061149 4.858315 19 C 6.803909 3.632919 2.374541 4.894046 4.873820 20 C 5.595338 4.077079 1.376254 3.769213 3.898076 21 C 2.816917 5.870851 2.861734 2.397569 2.692478 22 C 1.777462 6.774963 4.174216 2.859471 2.989611 23 C 1.683525 8.575550 6.591341 4.421883 4.386144 24 C 2.563983 8.721358 6.053323 4.889887 4.886227 25 C 3.990777 9.972570 7.059100 6.347789 6.319340 26 C 4.673941 11.094761 8.400528 7.289361 7.247879 27 C 6.053367 12.284882 9.419834 8.631398 8.578477 28 C 6.758040 12.463020 9.285924 9.122909 9.069291 29 C 6.314982 11.483292 8.097032 8.398867 8.355442 30 C 5.007492 10.205496 6.893556 7.014871 6.984780 31 C 8.181763 13.783660 10.531854 10.547825 10.486423 32 H 8.255460 5.243885 5.266410 5.582495 6.071130 33 H 4.970378 5.614531 5.500934 2.661225 3.333060 34 H 4.822243 2.565353 4.532890 2.427711 2.017058 35 H 8.184930 2.592171 4.546229 6.105283 5.843377 36 H 3.766257 6.151920 2.190814 3.379392 3.649279 37 H 2.418930 9.359975 7.660992 5.198506 5.119913 38 H 4.381496 11.149885 8.771863 7.128469 7.091081 39 H 6.739959 13.168984 10.439646 9.414555 9.356302 40 H 7.153064 11.818224 8.244910 9.035274 8.992024 41 H 4.964110 9.487034 5.969537 6.588615 6.571169 42 H 4.857539 6.198721 2.364585 3.300737 4.069745 43 H 3.845068 6.622367 3.921607 2.496982 3.445903 6 7 8 9 10 6 N 0.000000 7 N 2.262829 0.000000 8 N 2.188350 1.351541 0.000000 9 N 7.949657 6.870388 6.000014 0.000000 10 N 15.510705 14.280797 13.488894 7.598664 0.000000 11 C 1.359403 1.320291 2.080325 7.936087 15.441213 12 C 1.320661 2.207562 1.346155 6.760385 14.287871 13 C 3.587504 2.428215 1.438897 4.644696 12.069659 14 C 4.254277 3.352318 2.457318 3.772887 11.363493 15 C 4.240321 3.172297 2.843617 4.692057 12.120857 16 C 4.072981 3.663307 3.396714 5.667015 13.040952 17 C 4.669646 4.212405 4.343630 6.743847 13.902518 18 C 5.384159 4.399789 4.829491 6.994439 13.902292 19 C 5.483509 3.974922 4.439044 6.254006 13.074938 20 C 4.930191 3.317083 3.464473 5.100270 12.196254 21 C 5.696449 4.549896 3.748049 2.375016 9.922594 22 C 6.680127 5.785631 4.821008 1.343068 8.896358 23 C 8.422640 7.916756 6.776959 2.307314 7.765301 24 C 8.819183 7.955279 6.963844 1.336762 6.852889 25 C 10.240283 9.257165 8.324755 2.434581 5.384069 26 C 11.225874 10.399197 9.381980 3.709105 4.830601 27 C 12.547237 11.622021 10.653412 4.852486 3.507024 28 C 12.960828 11.821725 10.975434 5.054634 2.592756 29 C 12.125298 10.837267 10.093996 4.217112 3.508589 30 C 10.755633 9.519611 8.745835 2.833276 4.830400 31 C 14.365135 13.171543 12.357517 6.452818 1.162942 32 H 2.151643 2.099256 3.122617 8.870168 16.336003 33 H 2.152554 3.232395 2.130837 6.567841 14.005814 34 H 3.910261 4.067254 3.541776 5.859512 13.252515 35 H 6.164166 5.273748 5.822914 7.950957 14.643505 36 H 6.195339 4.693996 4.159687 2.551104 9.720754 37 H 9.155871 8.822565 7.628024 3.342835 7.694492 38 H 11.062634 10.440687 9.332031 4.063716 5.631461 39 H 13.341002 12.515078 11.496353 5.815420 3.488033 40 H 12.632739 11.200805 10.566539 4.860493 3.489853 41 H 10.169773 8.796682 8.132133 2.477366 5.650367 42 H 4.212789 2.498729 2.051564 4.720405 11.906837 43 H 4.005302 3.239736 2.080999 4.563371 11.813171 11 12 13 14 15 11 C 0.000000 12 C 2.088836 0.000000 13 C 3.460828 2.511866 0.000000 14 C 4.247475 3.193569 1.550155 0.000000 15 C 3.960955 3.578675 2.535341 1.559895 0.000000 16 C 4.013098 3.660565 3.533394 2.555269 1.397037 17 C 4.390231 4.604198 4.663045 3.826655 2.396550 18 C 4.761204 5.379736 5.048487 4.357052 2.798187 19 C 4.686677 5.302430 4.400398 3.861451 2.429764 20 C 4.268741 4.460830 3.141518 2.585050 1.395376 21 C 5.595474 4.598760 2.495239 1.476593 2.449469 22 C 6.763775 5.480601 3.541022 2.560306 3.654085 23 C 8.768738 7.148061 5.574100 4.718532 5.890630 24 C 8.954705 7.573164 5.633168 4.780156 5.809957 25 C 10.312900 8.998681 6.953195 6.149578 7.089212 26 C 11.407529 9.949079 8.033406 7.273976 8.305464 27 C 12.673574 11.276431 9.276923 8.537151 9.504791 28 C 12.945427 11.729868 9.568904 8.826983 9.650158 29 C 11.999134 10.943650 8.688987 7.933884 8.632846 30 C 10.658067 9.573203 7.351119 6.560158 7.297688 31 C 14.317559 13.138865 10.942741 10.222330 11.005768 32 H 1.081541 3.132826 4.448597 5.201037 4.706424 33 H 3.149157 1.079612 2.838505 3.302760 3.987610 34 H 4.211172 3.434341 3.764974 2.778502 2.177725 35 H 5.500799 6.309198 6.118395 5.444576 3.885066 36 H 5.861213 5.208152 2.918498 2.197048 2.685427 37 H 9.608096 7.876466 6.485185 5.667985 6.856849 38 H 11.369757 9.766780 8.042694 7.310443 8.444560 39 H 13.535068 12.052943 10.137979 9.421347 10.441940 40 H 12.400509 11.498518 9.171144 8.437148 9.002211 41 H 9.965744 9.045938 6.756406 5.958328 6.551190 42 H 3.750560 3.336990 1.087645 2.183644 2.840728 43 H 4.126688 2.786859 1.092409 2.158618 3.472465 16 17 18 19 20 16 C 0.000000 17 C 1.388529 0.000000 18 C 2.435207 1.397716 0.000000 19 C 2.806133 2.399443 1.385701 0.000000 20 C 2.397736 2.726518 2.372382 1.369951 0.000000 21 C 3.584621 4.729325 5.031862 4.312807 3.017309 22 C 4.565296 5.760948 6.184590 5.563542 4.330712 23 C 6.535262 7.768330 8.369489 7.893777 6.709664 24 C 6.648115 7.777781 8.152069 7.506634 6.358216 25 C 7.963282 9.013684 9.273168 8.560144 7.480241 26 C 9.106830 10.204522 10.554549 9.895889 8.794858 27 C 10.337569 11.378020 11.641098 10.935040 9.885763 28 C 10.557703 11.492864 11.591598 10.801354 9.839559 29 C 9.596735 10.457207 10.444312 9.597617 8.690175 30 C 8.261580 9.172792 9.225532 8.403236 7.433766 31 C 11.921396 12.812906 12.852623 12.039288 11.126286 32 H 4.659129 4.741433 4.938276 4.949001 4.800760 33 H 4.000538 5.101009 6.034267 6.007422 5.071361 34 H 1.083594 2.134858 3.403650 3.888285 3.398251 35 H 3.400286 2.139961 1.090720 2.178427 3.380573 36 H 3.976486 4.902527 4.897361 3.942988 2.710363 37 H 7.399971 8.642154 9.321303 8.912771 7.741283 38 H 9.160289 10.328983 10.811040 10.233114 9.085323 39 H 11.232793 12.303563 12.624890 11.952535 10.885394 40 H 10.001300 10.759592 10.610382 9.707849 8.898172 41 H 7.569326 8.401247 8.343203 7.463289 6.547002 42 H 4.046783 4.993571 5.080328 4.178205 2.941388 43 H 4.386043 5.611583 6.095137 5.467664 4.175769 21 22 23 24 25 21 C 0.000000 22 C 1.380793 0.000000 23 C 3.789273 2.423637 0.000000 24 C 3.522710 2.221911 1.406378 0.000000 25 C 4.800257 3.603056 2.552949 1.469070 0.000000 26 C 6.010489 4.722576 3.019386 2.505189 1.401936 27 C 7.211379 5.982191 4.403390 3.774651 2.421438 28 C 7.409418 6.328067 5.212042 4.260168 2.791313 29 C 6.473856 5.551333 4.966630 3.754984 2.422023 30 C 5.107979 4.167171 3.791318 2.476264 1.402880 31 C 8.789679 7.742399 6.616244 5.689960 4.221127 32 H 6.510974 7.732699 9.799190 9.934866 11.270990 33 H 4.621832 5.256097 6.611465 7.215071 8.663450 34 H 3.903602 4.658319 6.335433 6.675112 8.052435 35 H 6.078563 7.200100 9.346766 9.100379 10.169566 36 H 1.084744 2.090383 4.457824 3.863216 4.920755 37 H 4.838470 3.488415 1.082373 2.238832 2.935659 38 H 6.186073 4.832431 2.717055 2.743819 2.167876 39 H 8.144545 6.870718 5.060658 4.652802 3.406506 40 H 6.962536 6.198305 5.912822 4.625223 3.407764 41 H 4.485951 3.783043 4.064594 2.667280 2.150990 42 H 2.683024 3.842580 6.014392 5.830030 7.023043 43 H 2.806736 3.481975 5.159810 5.362403 6.682052 26 27 28 29 30 26 C 0.000000 27 C 1.386826 0.000000 28 C 2.410215 1.401786 0.000000 29 C 2.795847 2.433122 1.402706 0.000000 30 C 2.421426 2.794602 2.409346 1.385650 0.000000 31 C 3.716269 2.449639 1.429814 2.451289 3.715989 32 H 12.400676 13.648083 13.866584 12.873020 11.547498 33 H 9.500755 10.858028 11.428176 10.751148 9.380100 34 H 9.084079 10.368523 10.725605 9.875968 8.521392 35 H 11.456929 12.503832 12.398646 11.225487 10.054342 36 H 6.238309 7.313099 7.307950 6.226944 4.928456 37 H 2.884156 4.214012 5.254657 5.293515 4.305446 38 H 1.084892 2.131806 3.386946 3.880594 3.411783 39 H 2.150004 1.084823 2.159272 3.414794 3.879395 40 H 3.880822 3.414609 2.159918 1.085003 2.149986 41 H 3.400456 3.879147 3.396904 2.147431 1.084621 42 H 8.180299 9.337839 9.487263 8.515488 7.233299 43 H 7.634308 8.897994 9.306399 8.550049 7.228823 31 32 33 34 35 31 C 0.000000 32 H 15.223373 0.000000 33 H 12.848918 4.165301 0.000000 34 H 12.115682 4.939578 3.520746 0.000000 35 H 13.621397 5.501947 6.988056 4.269104 0.000000 36 H 8.625692 6.676085 5.405828 4.532297 5.891991 37 H 6.585640 10.655892 7.233943 7.092906 10.286322 38 H 4.579363 12.397076 9.213655 9.012693 11.743929 39 H 2.671525 14.530737 11.569174 11.197712 13.494660 40 H 2.673358 13.220662 11.392538 10.379345 11.330529 41 H 4.595654 10.806007 8.962808 7.941880 9.149220 42 H 10.811722 4.593967 3.830931 4.508127 6.113985 43 H 10.683766 5.155825 2.776190 4.419699 7.172096 36 37 38 39 40 36 H 0.000000 37 H 5.537742 0.000000 38 H 6.584285 2.225832 0.000000 39 H 8.310656 4.662066 2.456500 0.000000 40 H 6.560678 6.317618 4.965527 4.308522 0.000000 41 H 4.132356 4.787982 4.305418 4.963957 2.482686 42 H 2.687683 6.986681 8.314764 10.247020 8.890653 43 H 3.385718 5.981990 7.543203 9.690716 9.121443 41 42 43 41 H 0.000000 42 H 6.545898 0.000000 43 H 6.770456 1.784365 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402430 0.0577890 0.0549310 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1702426527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1254642466 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000476 -0.000211 -0.000059 Rot= 1.000000 0.000002 -0.000004 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2289 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2319 24. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147231 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008475 0.000003527 -0.000018065 2 9 -0.000005107 0.000006936 -0.000000828 3 9 0.000005814 0.000024899 0.000010162 4 8 0.000019818 0.000038675 -0.000031103 5 1 -0.000012476 -0.000001307 0.000013092 6 7 -0.000000010 -0.000002318 0.000021996 7 7 -0.000003347 0.000015365 0.000013932 8 7 -0.000014953 0.000013893 -0.000006997 9 7 -0.000009269 -0.000014682 0.000004259 10 7 -0.000009292 -0.000004837 -0.000006370 11 6 -0.000000457 -0.000022064 0.000012508 12 6 0.000009379 -0.000006360 -0.000025873 13 6 0.000022264 -0.000002905 -0.000007849 14 6 0.000029161 -0.000057307 0.000004635 15 6 -0.000008474 0.000038565 -0.000014550 16 6 -0.000018785 -0.000022490 -0.000006665 17 6 0.000014992 -0.000000072 0.000019511 18 6 -0.000001738 0.000002319 -0.000005731 19 6 0.000004419 0.000001082 -0.000007320 20 6 -0.000022592 -0.000026121 -0.000005905 21 6 -0.000011573 0.000029204 0.000012961 22 6 -0.000008787 0.000000969 0.000008471 23 6 -0.000005154 -0.000001118 0.000033787 24 6 0.000004942 0.000003840 -0.000026271 25 6 0.000002566 -0.000009714 0.000000384 26 6 -0.000007230 0.000008709 0.000010122 27 6 0.000002925 -0.000007346 -0.000014072 28 6 -0.000012513 0.000005183 0.000007720 29 6 0.000002370 -0.000012852 -0.000006990 30 6 0.000001983 0.000011722 0.000008567 31 6 0.000019817 0.000005766 0.000007034 32 1 -0.000000230 0.000001753 0.000003807 33 1 -0.000003644 -0.000004665 -0.000006468 34 1 0.000006859 0.000003725 0.000000437 35 1 0.000004667 0.000001439 0.000001801 36 1 0.000003224 -0.000005972 -0.000002731 37 1 0.000001830 0.000001565 -0.000001358 38 1 -0.000001623 -0.000002212 -0.000000620 39 1 -0.000001367 0.000000084 0.000002600 40 1 -0.000000564 0.000001688 0.000002000 41 1 0.000001944 -0.000002624 -0.000001482 42 1 -0.000006556 -0.000006852 -0.000000037 43 1 -0.000001707 -0.000007090 -0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057307 RMS 0.000013194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036476 RMS 0.000008122 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.13D-07 DEPred=-9.88D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.13D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00179 0.00503 0.00834 0.01067 0.01189 Eigenvalues --- 0.01302 0.01496 0.01564 0.01718 0.01792 Eigenvalues --- 0.01808 0.01838 0.01967 0.02019 0.02061 Eigenvalues --- 0.02064 0.02119 0.02124 0.02131 0.02160 Eigenvalues --- 0.02166 0.02166 0.02186 0.02197 0.02200 Eigenvalues --- 0.02242 0.02288 0.02300 0.02377 0.02404 Eigenvalues --- 0.02459 0.02502 0.02541 0.03242 0.04470 Eigenvalues --- 0.05486 0.05518 0.06127 0.06733 0.07676 Eigenvalues --- 0.07822 0.08459 0.09220 0.11921 0.12796 Eigenvalues --- 0.15716 0.15823 0.15970 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16020 0.16059 0.16084 Eigenvalues --- 0.16166 0.16764 0.21275 0.22038 0.22255 Eigenvalues --- 0.22718 0.23019 0.23308 0.23578 0.23705 Eigenvalues --- 0.23992 0.24035 0.24829 0.24958 0.24994 Eigenvalues --- 0.25066 0.25139 0.25634 0.25895 0.26471 Eigenvalues --- 0.26914 0.28484 0.30606 0.33290 0.34365 Eigenvalues --- 0.34445 0.34899 0.34943 0.35252 0.35299 Eigenvalues --- 0.35308 0.35367 0.35384 0.35551 0.35729 Eigenvalues --- 0.35826 0.35906 0.36218 0.36581 0.39229 Eigenvalues --- 0.40727 0.41237 0.41269 0.41603 0.42330 Eigenvalues --- 0.43163 0.44249 0.44374 0.45362 0.45571 Eigenvalues --- 0.46422 0.46590 0.46711 0.46826 0.48181 Eigenvalues --- 0.48790 0.49835 0.51494 0.52227 0.53579 Eigenvalues --- 0.53817 0.54574 0.55195 0.56778 0.56816 Eigenvalues --- 0.60168 0.70241 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.45220120D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86794 -0.57028 -0.23611 -0.17985 0.11830 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138661 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35892 -0.00000 -0.00008 0.00001 -0.00007 3.35885 R2 3.18140 0.00002 0.00003 0.00001 0.00004 3.18144 R3 2.55244 0.00000 0.00001 0.00002 0.00003 2.55247 R4 2.60074 0.00002 -0.00008 0.00004 -0.00004 2.60070 R5 1.82758 0.00001 0.00007 -0.00002 0.00005 1.82763 R6 2.66603 -0.00004 -0.00010 -0.00005 -0.00015 2.66588 R7 2.56890 -0.00001 -0.00002 0.00000 -0.00001 2.56888 R8 2.49569 -0.00003 -0.00001 -0.00001 -0.00001 2.49567 R9 2.55404 -0.00001 -0.00001 -0.00000 -0.00001 2.55403 R10 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54386 0.00002 0.00003 -0.00001 0.00002 2.54388 R12 2.71912 -0.00001 -0.00003 -0.00000 -0.00003 2.71910 R13 2.53803 -0.00000 0.00001 -0.00000 0.00001 2.53804 R14 2.52611 -0.00001 -0.00003 0.00001 -0.00002 2.52610 R15 2.19764 -0.00001 -0.00001 0.00000 -0.00001 2.19763 R16 2.04382 -0.00000 0.00000 -0.00000 0.00000 2.04382 R17 2.04017 0.00000 0.00001 -0.00000 0.00001 2.04018 R18 2.92937 -0.00000 0.00015 -0.00003 0.00012 2.92949 R19 2.05535 -0.00001 0.00004 -0.00003 0.00000 2.05536 R20 2.06435 0.00000 0.00000 0.00000 0.00001 2.06436 R21 2.94777 0.00003 -0.00002 0.00010 0.00008 2.94786 R22 2.79036 0.00003 -0.00002 0.00005 0.00003 2.79039 R23 2.64002 0.00001 -0.00000 0.00001 0.00000 2.64002 R24 2.63688 0.00000 -0.00009 0.00003 -0.00005 2.63682 R25 2.62394 -0.00001 0.00002 -0.00002 -0.00000 2.62394 R26 2.04770 -0.00000 -0.00001 -0.00001 -0.00002 2.04768 R27 2.64130 -0.00000 -0.00004 0.00000 -0.00004 2.64126 R28 2.61860 -0.00001 -0.00002 0.00001 -0.00001 2.61859 R29 2.06116 -0.00000 0.00000 -0.00001 -0.00000 2.06116 R30 2.58883 -0.00000 0.00005 -0.00000 0.00005 2.58888 R31 2.60932 0.00001 -0.00002 0.00004 0.00002 2.60934 R32 2.04987 -0.00001 0.00000 -0.00002 -0.00001 2.04986 R33 2.65767 -0.00001 0.00003 -0.00002 0.00001 2.65768 R34 2.04539 -0.00000 -0.00001 -0.00000 -0.00001 2.04538 R35 2.77614 0.00001 0.00000 0.00001 0.00001 2.77615 R36 2.64928 0.00000 0.00001 -0.00000 0.00001 2.64929 R37 2.65106 0.00000 0.00001 -0.00001 0.00001 2.65107 R38 2.62072 -0.00001 -0.00003 0.00001 -0.00002 2.62070 R39 2.05015 0.00000 0.00001 -0.00001 0.00001 2.05015 R40 2.64899 0.00000 -0.00000 0.00000 -0.00000 2.64899 R41 2.05002 0.00000 0.00001 -0.00001 0.00001 2.05003 R42 2.65073 -0.00000 -0.00001 0.00000 -0.00001 2.65072 R43 2.70196 -0.00000 0.00003 -0.00001 0.00001 2.70197 R44 2.61850 -0.00000 -0.00000 0.00000 -0.00000 2.61850 R45 2.05036 0.00000 0.00001 -0.00000 0.00001 2.05037 R46 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 A1 1.55081 0.00000 0.00001 0.00002 0.00003 1.55084 A2 1.90297 -0.00000 -0.00008 0.00002 -0.00007 1.90291 A3 1.78724 -0.00000 -0.00000 0.00002 0.00001 1.78725 A4 1.78480 -0.00002 0.00000 -0.00001 -0.00000 1.78480 A5 1.91694 0.00001 -0.00002 0.00002 0.00000 1.91694 A6 2.11062 -0.00001 0.00001 0.00001 0.00002 2.11064 A7 2.24781 0.00000 -0.00001 -0.00000 -0.00002 2.24779 A8 1.95507 0.00001 0.00000 0.00002 0.00003 1.95510 A9 2.01089 0.00001 0.00001 -0.00001 -0.00000 2.01089 A10 2.15096 -0.00000 -0.00001 0.00002 0.00000 2.15096 A11 2.12130 -0.00001 0.00000 -0.00001 -0.00001 2.12130 A12 1.92481 -0.00000 0.00001 -0.00002 -0.00001 1.92479 A13 2.21993 -0.00001 -0.00005 0.00001 -0.00004 2.21989 A14 2.13845 0.00001 0.00005 0.00001 0.00006 2.13851 A15 1.92924 -0.00000 0.00005 -0.00000 0.00005 1.92929 A16 1.88102 0.00000 0.00005 -0.00000 0.00005 1.88107 A17 1.91700 -0.00000 -0.00004 -0.00001 -0.00004 1.91696 A18 1.92904 -0.00000 -0.00015 0.00004 -0.00010 1.92894 A19 1.89015 -0.00000 0.00005 -0.00004 0.00001 1.89016 A20 1.91757 0.00000 0.00003 0.00001 0.00004 1.91761 A21 1.82806 -0.00001 0.00015 -0.00014 0.00001 1.82807 A22 1.95639 -0.00001 -0.00001 -0.00014 -0.00014 1.95624 A23 1.95915 0.00001 0.00003 0.00006 0.00009 1.95924 A24 1.90617 0.00002 -0.00031 0.00017 -0.00014 1.90603 A25 1.93786 0.00001 -0.00037 0.00015 -0.00022 1.93765 A26 1.87647 -0.00001 0.00046 -0.00009 0.00037 1.87683 A27 2.08520 -0.00003 -0.00004 -0.00014 -0.00018 2.08501 A28 2.12802 0.00003 -0.00009 0.00018 0.00009 2.12810 A29 2.06530 0.00000 0.00011 -0.00002 0.00009 2.06540 A30 2.07189 -0.00001 -0.00009 0.00002 -0.00007 2.07182 A31 2.13406 -0.00000 -0.00005 -0.00004 -0.00009 2.13397 A32 2.07563 0.00001 0.00013 0.00002 0.00015 2.07578 A33 2.06509 0.00000 -0.00000 0.00002 0.00001 2.06510 A34 2.09054 -0.00001 -0.00006 -0.00000 -0.00007 2.09048 A35 2.12678 0.00001 0.00007 -0.00001 0.00006 2.12684 A36 2.07859 -0.00000 -0.00006 0.00003 -0.00003 2.07855 A37 2.06124 0.00000 0.00010 -0.00003 0.00007 2.06131 A38 2.14256 -0.00000 -0.00004 0.00001 -0.00003 2.14253 A39 2.07411 0.00000 0.00008 -0.00002 0.00005 2.07417 A40 2.04713 0.00002 0.00001 0.00008 0.00010 2.04723 A41 2.08895 -0.00002 0.00009 -0.00010 -0.00001 2.08894 A42 2.14602 -0.00000 -0.00010 0.00002 -0.00008 2.14594 A43 2.22094 0.00000 -0.00009 0.00005 -0.00004 2.22090 A44 2.04754 -0.00000 0.00009 -0.00004 0.00005 2.04759 A45 2.01467 0.00000 -0.00001 -0.00000 -0.00001 2.01466 A46 1.96849 -0.00001 0.00001 -0.00003 -0.00002 1.96847 A47 2.19505 0.00000 -0.00002 0.00002 0.00000 2.19506 A48 2.11815 0.00000 0.00001 0.00000 0.00001 2.11817 A49 1.95203 -0.00001 -0.00003 -0.00002 -0.00004 1.95199 A50 2.10177 0.00000 -0.00003 0.00000 -0.00003 2.10175 A51 2.22927 0.00001 0.00006 0.00001 0.00007 2.22934 A52 1.99829 0.00001 -0.00000 0.00000 0.00000 1.99830 A53 2.09978 -0.00000 -0.00002 0.00000 -0.00001 2.09977 A54 2.18503 -0.00000 0.00002 -0.00001 0.00001 2.18504 A55 2.12062 0.00001 0.00001 0.00002 0.00003 2.12065 A56 2.07898 -0.00000 0.00002 -0.00002 0.00000 2.07898 A57 2.08358 -0.00001 -0.00003 -0.00001 -0.00003 2.08355 A58 2.10345 0.00000 0.00001 0.00001 0.00002 2.10347 A59 2.10824 -0.00000 0.00001 -0.00000 0.00001 2.10825 A60 2.07143 -0.00000 -0.00003 -0.00000 -0.00003 2.07140 A61 2.08752 0.00000 0.00001 -0.00000 0.00001 2.08753 A62 2.10129 0.00000 -0.00000 0.00001 0.00001 2.10130 A63 2.09437 -0.00000 -0.00001 -0.00000 -0.00001 2.09435 A64 2.10063 -0.00001 -0.00002 -0.00001 -0.00002 2.10061 A65 2.09067 0.00000 0.00001 0.00000 0.00001 2.09069 A66 2.09188 0.00000 0.00001 0.00000 0.00001 2.09189 A67 2.08659 0.00000 0.00002 0.00000 0.00002 2.08661 A68 2.09382 -0.00000 -0.00001 -0.00000 -0.00001 2.09381 A69 2.10277 -0.00000 -0.00001 -0.00000 -0.00001 2.10276 A70 2.10458 0.00000 0.00000 0.00000 0.00000 2.10459 A71 2.07954 -0.00000 -0.00000 -0.00001 -0.00001 2.07953 A72 2.09906 0.00000 0.00000 0.00001 0.00001 2.09907 A73 3.14187 -0.00000 0.00003 -0.00004 -0.00001 3.14186 A74 3.14180 -0.00002 0.00052 -0.00063 -0.00012 3.14168 D1 -0.00833 0.00000 -0.00006 0.00002 -0.00004 -0.00837 D2 3.07499 -0.00000 -0.00009 -0.00006 -0.00015 3.07483 D3 0.00136 -0.00000 0.00003 0.00001 0.00004 0.00140 D4 3.12788 0.00000 0.00019 0.00000 0.00020 3.12808 D5 -2.88229 -0.00001 -0.00143 -0.00007 -0.00150 -2.88379 D6 -0.81757 -0.00000 -0.00171 -0.00003 -0.00174 -0.81930 D7 1.29655 -0.00001 -0.00109 -0.00020 -0.00130 1.29525 D8 0.00332 0.00000 0.00008 0.00015 0.00023 0.00355 D9 3.13556 0.00000 -0.00001 -0.00001 -0.00001 3.13554 D10 -0.01072 -0.00000 -0.00004 -0.00011 -0.00015 -0.01087 D11 3.13062 -0.00000 -0.00004 -0.00003 -0.00007 3.13056 D12 -0.01170 -0.00000 0.00005 0.00005 0.00010 -0.01160 D13 -3.03057 -0.00000 0.00023 -0.00013 0.00010 -3.03047 D14 0.00517 0.00000 -0.00008 -0.00012 -0.00021 0.00497 D15 -3.12724 0.00000 0.00000 0.00003 0.00003 -3.12721 D16 0.01486 0.00000 -0.00001 0.00004 0.00004 0.01490 D17 -3.12649 0.00000 -0.00001 -0.00003 -0.00004 -3.12653 D18 3.02133 0.00000 -0.00020 0.00024 0.00004 3.02136 D19 -0.12003 0.00000 -0.00020 0.00016 -0.00004 -0.12007 D20 1.75553 0.00000 -0.00037 0.00019 -0.00018 1.75535 D21 -0.35429 0.00000 -0.00025 0.00014 -0.00012 -0.35441 D22 -2.44299 -0.00000 -0.00030 0.00013 -0.00017 -2.44316 D23 -1.23778 -0.00000 -0.00016 -0.00003 -0.00019 -1.23797 D24 2.93558 -0.00000 -0.00004 -0.00008 -0.00012 2.93547 D25 0.84688 -0.00000 -0.00009 -0.00008 -0.00017 0.84671 D26 0.01322 -0.00000 0.00008 -0.00005 0.00003 0.01325 D27 -3.07300 0.00000 0.00011 0.00003 0.00014 -3.07286 D28 -0.01239 0.00000 -0.00006 0.00006 0.00000 -0.01239 D29 -3.14078 -0.00000 -0.00016 0.00003 -0.00012 -3.14090 D30 1.20755 -0.00001 -0.00022 -0.00000 -0.00022 1.20733 D31 -0.89095 0.00000 -0.00014 0.00015 0.00001 -0.89094 D32 -2.95722 0.00000 -0.00029 0.00007 -0.00022 -2.95744 D33 -2.99463 -0.00001 -0.00022 0.00002 -0.00020 -2.99483 D34 1.19005 0.00000 -0.00014 0.00018 0.00003 1.19008 D35 -0.87622 0.00000 -0.00029 0.00009 -0.00020 -0.87642 D36 -0.89325 -0.00000 -0.00024 0.00003 -0.00021 -0.89346 D37 -2.99176 0.00000 -0.00016 0.00019 0.00003 -2.99173 D38 1.22516 0.00001 -0.00031 0.00010 -0.00020 1.22496 D39 -0.08549 0.00000 -0.00038 0.00004 -0.00034 -0.08583 D40 -3.12160 0.00000 -0.00014 -0.00018 -0.00032 -3.12192 D41 1.93233 -0.00001 -0.00039 -0.00011 -0.00050 1.93183 D42 -1.10378 -0.00001 -0.00015 -0.00033 -0.00048 -1.10426 D43 -2.24660 0.00000 -0.00073 0.00011 -0.00062 -2.24723 D44 1.00048 -0.00000 -0.00049 -0.00011 -0.00060 0.99987 D45 0.14639 0.00000 0.00117 -0.00009 0.00108 0.14748 D46 -3.00480 0.00000 0.00076 -0.00001 0.00075 -3.00406 D47 -1.89323 0.00001 0.00120 -0.00005 0.00115 -1.89208 D48 1.23876 0.00001 0.00079 0.00002 0.00082 1.23957 D49 2.30582 -0.00001 0.00151 -0.00028 0.00122 2.30705 D50 -0.84537 -0.00001 0.00109 -0.00021 0.00088 -0.84449 D51 -3.06624 0.00000 0.00020 -0.00008 0.00012 -3.06612 D52 0.01375 -0.00000 0.00017 -0.00008 0.00009 0.01384 D53 -0.02635 0.00000 -0.00004 0.00014 0.00010 -0.02625 D54 3.05364 0.00000 -0.00007 0.00015 0.00007 3.05371 D55 0.01743 -0.00000 -0.00029 0.00003 -0.00026 0.01716 D56 3.10893 -0.00001 -0.00026 -0.00000 -0.00026 3.10866 D57 -3.01984 -0.00000 -0.00005 -0.00018 -0.00022 -3.02006 D58 0.07167 -0.00001 -0.00002 -0.00021 -0.00023 0.07144 D59 3.13611 0.00000 0.00011 -0.00008 0.00002 3.13613 D60 -0.04770 0.00000 0.00012 0.00000 0.00012 -0.04758 D61 0.05402 0.00000 0.00014 -0.00009 0.00006 0.05408 D62 -3.12978 0.00000 0.00015 0.00000 0.00015 -3.12963 D63 -3.10498 -0.00000 -0.00013 -0.00000 -0.00013 -3.10512 D64 0.07822 -0.00000 -0.00024 0.00003 -0.00021 0.07801 D65 0.07942 -0.00000 -0.00014 -0.00009 -0.00024 0.07919 D66 -3.02056 -0.00000 -0.00026 -0.00006 -0.00031 -3.02088 D67 -0.03478 0.00000 0.00009 0.00003 0.00012 -0.03466 D68 3.06317 0.00000 0.00021 -0.00001 0.00020 3.06337 D69 3.04988 0.00000 0.00002 0.00010 0.00012 3.04999 D70 -0.04047 0.00000 -0.00001 0.00012 0.00011 -0.04036 D71 0.06126 0.00001 -0.00051 0.00027 -0.00024 0.06102 D72 3.13993 0.00000 -0.00054 0.00017 -0.00037 3.13956 D73 -3.07088 0.00001 -0.00010 0.00019 0.00009 -3.07079 D74 0.00778 0.00000 -0.00014 0.00010 -0.00004 0.00775 D75 0.00594 0.00000 0.00001 -0.00004 -0.00003 0.00591 D76 3.13358 0.00000 0.00011 -0.00001 0.00010 3.13368 D77 -3.11922 -0.00000 -0.00017 -0.00004 -0.00020 -3.11943 D78 0.00842 -0.00000 -0.00007 -0.00001 -0.00007 0.00834 D79 -2.98254 -0.00001 -0.00139 -0.00021 -0.00160 -2.98414 D80 0.15604 -0.00001 -0.00138 -0.00022 -0.00161 0.15443 D81 0.17376 -0.00001 -0.00150 -0.00024 -0.00174 0.17202 D82 -2.97085 -0.00001 -0.00149 -0.00025 -0.00174 -2.97259 D83 -3.14030 0.00000 -0.00005 -0.00000 -0.00005 -3.14035 D84 0.01391 -0.00000 -0.00013 -0.00003 -0.00016 0.01375 D85 0.00431 -0.00000 -0.00006 0.00001 -0.00004 0.00427 D86 -3.12466 -0.00000 -0.00014 -0.00001 -0.00015 -3.12481 D87 3.14035 -0.00000 0.00005 0.00000 0.00005 3.14040 D88 0.00114 -0.00000 -0.00001 0.00001 0.00000 0.00114 D89 -0.00419 -0.00000 0.00006 -0.00001 0.00005 -0.00414 D90 3.13978 -0.00000 0.00000 -0.00001 -0.00000 3.13978 D91 -0.00151 -0.00000 0.00002 -0.00001 0.00001 -0.00151 D92 -3.13897 -0.00000 -0.00002 -0.00000 -0.00002 -3.13899 D93 3.12772 0.00000 0.00011 0.00001 0.00012 3.12784 D94 -0.00973 0.00000 0.00007 0.00002 0.00009 -0.00964 D95 -0.00146 0.00000 0.00001 0.00002 0.00003 -0.00143 D96 -3.14124 0.00000 -0.00000 0.00003 0.00003 -3.14121 D97 3.13601 0.00000 0.00005 0.00001 0.00006 3.13606 D98 -0.00378 0.00000 0.00004 0.00002 0.00006 -0.00372 D99 0.00159 -0.00000 -0.00001 -0.00002 -0.00003 0.00156 D100 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D101 3.14137 -0.00000 0.00000 -0.00003 -0.00003 3.14134 D102 -0.00201 -0.00000 0.00001 -0.00001 -0.00000 -0.00202 D103 0.00126 0.00000 -0.00003 0.00002 -0.00001 0.00125 D104 3.14045 0.00000 0.00003 0.00001 0.00004 3.14049 D105 -3.13853 -0.00000 -0.00003 -0.00000 -0.00004 -3.13857 D106 0.00066 0.00000 0.00002 -0.00001 0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005711 0.000006 NO RMS Displacement 0.001386 0.000004 NO Predicted change in Energy=-7.090993D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171127 5.337987 7.759273 2 9 0 -0.059960 7.412663 1.226669 3 9 0 2.948141 10.138541 4.859799 4 8 0 2.654906 5.910503 5.073843 5 1 0 1.706082 5.735596 5.006793 6 7 0 4.862170 6.183165 1.583889 7 7 0 4.828944 8.201431 2.606566 8 7 0 4.671120 7.207213 3.508382 9 7 0 1.848907 7.719312 8.777887 10 7 0 -0.029367 9.142670 16.001867 11 6 0 4.942435 7.535578 1.472134 12 6 0 4.682475 6.015957 2.881531 13 6 0 4.372320 7.498343 4.885461 14 6 0 2.860445 7.303057 5.167022 15 6 0 2.034446 8.090293 4.103354 16 6 0 1.299177 7.386959 3.146057 17 6 0 0.643352 8.100859 2.151951 18 6 0 0.653851 9.498102 2.117976 19 6 0 1.415100 10.188946 3.047163 20 6 0 2.101962 9.479950 3.997097 21 6 0 2.496179 7.834487 6.495655 22 6 0 2.159942 7.110075 7.622061 23 6 0 1.766224 5.495069 9.385837 24 6 0 1.636669 6.843184 9.764936 25 6 0 1.282720 7.314002 11.110758 26 6 0 1.237085 6.438470 12.204744 27 6 0 0.898964 6.904713 13.466311 28 6 0 0.602764 8.262981 13.646244 29 6 0 0.648742 9.148576 12.559425 30 6 0 0.987629 8.671925 11.303247 31 6 0 0.254140 8.747933 14.945349 32 1 0 5.097132 8.044502 0.530435 33 1 0 4.558021 5.081699 3.408071 34 1 0 1.269450 6.304088 3.120246 35 1 0 0.026195 9.998849 1.379757 36 1 0 2.496625 8.912311 6.617929 37 1 0 1.623564 4.616981 10.002383 38 1 0 1.476101 5.387030 12.084994 39 1 0 0.866626 6.225895 14.311894 40 1 0 0.418107 10.198630 12.705835 41 1 0 1.025728 9.346281 10.454605 42 1 0 4.666289 8.527536 5.078646 43 1 0 4.932467 6.823659 5.536921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208116 0.000000 3 F 5.661803 5.447818 0.000000 4 O 2.788073 4.942442 4.243596 0.000000 5 H 2.819664 4.496754 4.577144 0.967138 0.000000 6 N 6.789066 5.085925 5.480885 4.138375 4.677338 7 N 6.466351 5.140783 3.516656 4.007774 4.646902 8 N 5.273903 5.256572 3.658917 2.863084 3.633504 9 N 2.610001 7.794787 4.734174 4.200162 4.263412 10 N 9.341207 14.876167 11.575966 11.707857 11.640944 11 C 7.213714 5.009923 4.714753 4.565739 5.119349 12 C 5.528009 5.213449 4.890517 2.988041 3.668005 13 C 4.215588 5.747974 2.999932 2.346537 3.198566 14 C 3.325121 4.905830 2.853427 1.410722 1.953245 15 C 4.578167 3.622297 2.366932 2.465422 2.543349 16 C 5.122533 2.352013 3.636922 2.781058 2.520895 17 C 6.435031 1.350707 4.098371 4.169109 3.856681 18 C 7.171675 2.377606 3.632014 5.060854 4.858900 19 C 6.804951 3.632870 2.374533 4.893836 4.874131 20 C 5.595946 4.077114 1.376233 3.769096 3.898255 21 C 2.816896 5.871456 2.861636 2.397595 2.691897 22 C 1.777427 6.776471 4.174081 2.859611 2.989115 23 C 1.683547 8.578120 6.591190 4.422175 4.386057 24 C 2.563971 8.723810 6.053074 4.890097 4.885846 25 C 3.990784 9.975357 7.058763 6.347995 6.318939 26 C 4.673940 11.097275 8.400384 7.289631 7.247378 27 C 6.053372 12.287652 9.419598 8.631646 8.577979 28 C 6.758090 12.466278 9.285480 9.123130 9.068908 29 C 6.315038 11.486819 8.096388 8.399032 8.355157 30 C 5.007550 10.208850 6.892938 7.015036 6.984521 31 C 8.181825 13.787088 10.531370 10.548048 10.486048 32 H 8.254867 5.242096 5.267500 5.582203 6.071907 33 H 4.969498 5.614059 5.501898 2.661496 3.334225 34 H 4.823582 2.565522 4.532888 2.427126 2.018140 35 H 8.186732 2.592146 4.546205 6.104996 5.844034 36 H 3.766219 6.152297 2.190554 3.379365 3.648594 37 H 2.418929 9.362865 7.660829 5.198785 5.119964 38 H 4.381475 11.151945 8.771955 7.128803 7.090509 39 H 6.739952 13.171564 10.439521 9.414829 9.355746 40 H 7.153139 11.822073 8.244087 9.035408 8.991818 41 H 4.964189 9.490648 5.968685 6.588732 6.571041 42 H 4.856420 6.198234 2.365431 3.300690 4.069757 43 H 3.843315 6.621897 3.922306 2.497114 3.445937 6 7 8 9 10 6 N 0.000000 7 N 2.262824 0.000000 8 N 2.188344 1.351536 0.000000 9 N 7.949410 6.870099 5.999568 0.000000 10 N 15.510123 14.280168 13.488059 7.598667 0.000000 11 C 1.359395 1.320294 2.080322 7.935849 15.440683 12 C 1.320653 2.207568 1.346166 6.759996 14.287092 13 C 3.587482 2.428209 1.438883 4.644074 12.068685 14 C 4.254398 3.352312 2.457401 3.772907 11.363497 15 C 4.240385 3.172056 2.843567 4.692901 12.121941 16 C 4.072396 3.662468 3.396114 5.668349 13.042983 17 C 4.668905 4.211410 4.342975 6.745515 13.905326 18 C 5.383680 4.399031 4.829064 6.996190 13.905235 19 C 5.483589 3.974754 4.439046 6.255277 13.076909 20 C 4.930630 3.317320 3.464787 5.100965 12.197165 21 C 5.696510 4.549885 3.748019 2.375039 9.922590 22 C 6.679874 5.785310 4.820561 1.343074 8.896385 23 C 8.421921 7.916007 6.776012 2.307313 7.765371 24 C 8.818674 7.954729 6.963109 1.336753 6.852928 25 C 10.239751 9.256593 8.323989 2.434570 5.384101 26 C 11.225373 10.398774 9.381380 3.709209 4.830604 27 C 12.546697 11.621544 10.652747 4.852554 3.507035 28 C 12.960270 11.821120 10.974626 5.054636 2.592760 29 C 12.124728 10.836539 10.093057 4.217016 3.508600 30 C 10.755088 9.518893 8.744908 2.833146 4.830415 31 C 14.364561 13.170917 12.356689 6.452823 1.162937 32 H 2.151639 2.099256 3.122613 8.870016 16.335611 33 H 2.152527 3.232420 2.130883 6.567437 14.004975 34 H 3.909303 4.066174 3.540853 5.860677 13.254457 35 H 6.163422 5.272776 5.822337 7.953043 14.647260 36 H 6.195612 4.694262 4.159937 2.551118 9.720699 37 H 9.154920 8.821613 7.626857 3.342847 7.694663 38 H 11.062210 10.440450 9.331639 4.063924 5.631444 39 H 13.340477 12.514688 11.495784 5.815531 3.488035 40 H 12.632155 11.199978 10.565503 4.860348 3.489858 41 H 10.169228 8.795842 8.131083 2.477102 5.650381 42 H 4.212811 2.498796 2.051587 4.719667 11.905643 43 H 4.005201 3.239746 2.080958 4.562280 11.811550 11 12 13 14 15 11 C 0.000000 12 C 2.088834 0.000000 13 C 3.460811 2.511852 0.000000 14 C 4.247463 3.193727 1.550219 0.000000 15 C 3.960735 3.578796 2.535301 1.559938 0.000000 16 C 4.012161 3.660099 3.533007 2.555171 1.397038 17 C 4.389056 4.603654 4.662650 3.826571 2.396503 18 C 4.760312 5.379421 5.048269 4.357059 2.798159 19 C 4.686488 5.302548 4.400436 3.861500 2.429706 20 C 4.268993 4.461253 3.141732 2.585127 1.395347 21 C 5.595469 4.598786 2.495120 1.476609 2.449845 22 C 6.763499 5.480227 3.540388 2.560305 3.654843 23 C 8.768049 7.147156 5.572991 4.718532 5.891669 24 C 8.954220 7.572483 5.632255 4.780159 5.810940 25 C 10.312404 8.997968 6.952261 6.149580 7.090236 26 C 11.407111 9.948444 8.032742 7.274087 8.306433 27 C 12.673118 11.275745 9.276184 8.537230 9.505782 28 C 12.944914 11.729118 9.567944 8.826992 9.651233 29 C 11.998566 10.942849 8.687809 7.933801 8.633961 30 C 10.657512 9.572427 7.349926 6.560068 7.298808 31 C 14.317033 13.138095 10.941766 10.222337 11.006855 32 H 1.081542 3.132825 4.448584 5.201005 4.706155 33 H 3.149151 1.079616 2.838545 3.303045 3.987918 34 H 4.209948 3.433474 3.764310 2.778218 2.177670 35 H 5.499606 6.308701 6.118112 5.444598 3.885053 36 H 5.861449 5.208405 2.918730 2.197088 2.685594 37 H 9.607199 7.875316 6.483888 5.667945 6.857935 38 H 11.369455 9.766274 8.042325 7.310670 8.445470 39 H 13.534657 12.052302 10.137389 9.421480 10.442897 40 H 12.399896 11.497675 9.169820 8.437005 9.003351 41 H 9.965140 9.045126 6.754992 5.958144 6.552359 42 H 3.750622 3.337006 1.087648 2.183628 2.840595 43 H 4.126671 2.786749 1.092412 2.158685 3.472464 16 17 18 19 20 16 C 0.000000 17 C 1.388527 0.000000 18 C 2.435226 1.397695 0.000000 19 C 2.806127 2.399397 1.385696 0.000000 20 C 2.397779 2.726536 2.372436 1.369975 0.000000 21 C 3.585095 4.729872 5.032481 4.313272 3.017573 22 C 4.566420 5.762274 6.185947 5.564524 4.331285 23 C 6.536990 7.770463 8.371586 7.895224 6.710478 24 C 6.649748 7.779844 8.154172 7.508109 6.359009 25 C 7.965053 9.015995 9.275554 8.561799 7.481087 26 C 9.108419 10.206602 10.556724 9.897427 8.795686 27 C 10.339264 11.380284 11.643473 10.936692 9.886611 28 C 10.559656 11.495508 11.594357 10.803229 9.840460 29 C 9.598847 10.460079 10.447299 9.599626 8.691094 30 C 8.263653 9.175558 9.228391 8.405178 7.434681 31 C 11.923408 12.815664 12.855506 12.041229 11.127198 32 H 4.658144 4.740111 4.937205 4.948730 4.800969 33 H 4.000368 5.100766 6.034195 6.007677 5.071863 34 H 1.083586 2.134943 3.403709 3.888274 3.398241 35 H 3.400334 2.139984 1.090718 2.178402 3.380611 36 H 3.976743 4.902861 4.897811 3.943332 2.710486 37 H 7.401839 8.644508 9.323603 8.914334 7.742144 38 H 9.161638 10.330715 10.812884 10.234477 9.086131 39 H 11.234371 12.305672 12.627124 11.954111 10.886229 40 H 10.003556 10.762706 10.613627 9.709997 8.899101 41 H 7.571565 8.404246 8.346300 7.465380 6.547943 42 H 4.046389 4.993158 5.080082 4.178211 2.941533 43 H 4.385697 5.611219 6.094948 5.467717 4.175967 21 22 23 24 25 21 C 0.000000 22 C 1.380803 0.000000 23 C 3.789309 2.423668 0.000000 24 C 3.522731 2.221927 1.406384 0.000000 25 C 4.800267 3.603070 2.552968 1.469077 0.000000 26 C 6.010647 4.722680 3.019310 2.505220 1.401943 27 C 7.211492 5.982266 4.403352 3.774675 2.421449 28 C 7.409423 6.328095 5.212105 4.260204 2.791342 29 C 6.473728 5.551286 4.966743 3.754997 2.422029 30 C 5.107834 4.167112 3.791449 2.476277 1.402884 31 C 8.789679 7.742429 6.616320 5.690003 4.221164 32 H 6.510985 7.732490 9.798608 9.934485 11.270609 33 H 4.621928 5.255740 6.610499 7.214351 8.662688 34 H 3.903892 4.659284 6.337107 6.676629 8.054091 35 H 6.079284 7.201683 9.349281 9.102916 10.172494 36 H 1.084737 2.090380 4.457841 3.863219 4.920739 37 H 4.838486 3.488431 1.082367 2.238868 2.935743 38 H 6.186381 4.832628 2.716853 2.743872 2.167891 39 H 8.144729 6.870831 5.060575 4.652832 3.406520 40 H 6.962319 6.198219 5.912976 4.625235 3.407771 41 H 4.485647 3.782904 4.064780 2.667281 2.150986 42 H 2.682836 3.841865 6.013163 5.828975 7.021936 43 H 2.806501 3.480911 5.157946 5.360856 6.680476 26 27 28 29 30 26 C 0.000000 27 C 1.386816 0.000000 28 C 2.410212 1.401785 0.000000 29 C 2.795821 2.433100 1.402700 0.000000 30 C 2.421413 2.794592 2.409355 1.385649 0.000000 31 C 3.716277 2.449655 1.429822 2.451298 3.716005 32 H 12.400355 13.647734 13.866201 12.872598 11.547085 33 H 9.500048 10.857269 11.427371 10.750314 9.379298 34 H 9.085550 10.370105 10.727459 9.877980 8.523355 35 H 11.459620 12.506806 12.402111 11.229225 10.057869 36 H 6.238496 7.313228 7.307910 6.226706 4.928190 37 H 2.884022 4.213972 5.254814 5.293778 4.305720 38 H 1.084895 2.131781 3.386933 3.880572 3.411784 39 H 2.150002 1.084827 2.159266 3.414774 3.879389 40 H 3.880801 3.414591 2.159908 1.085008 2.149985 41 H 3.400444 3.879136 3.396910 2.147434 1.084621 42 H 8.179542 9.336981 9.486093 8.514014 7.231808 43 H 7.633092 8.896682 9.304789 8.548164 7.226919 31 32 33 34 35 31 C 0.000000 32 H 15.222981 0.000000 33 H 12.848092 4.165289 0.000000 34 H 12.117603 4.938351 3.520196 0.000000 35 H 13.625052 5.500476 6.987838 4.269221 0.000000 36 H 8.625641 6.676326 5.406120 4.532392 5.892541 37 H 6.585818 10.655111 7.232701 7.094755 10.289109 38 H 4.579355 12.396849 9.213058 9.013900 11.746199 39 H 2.671531 14.530422 11.568447 11.199168 13.497469 40 H 2.673356 13.220209 11.391677 10.381510 11.334617 41 H 4.595667 10.805560 8.961998 7.944001 9.153020 42 H 10.810525 4.594037 3.830971 4.507501 6.113675 43 H 10.682139 5.155820 2.776083 4.419045 7.171844 36 37 38 39 40 36 H 0.000000 37 H 5.537745 0.000000 38 H 6.584669 2.225306 0.000000 39 H 8.310886 4.661914 2.456470 0.000000 40 H 6.560293 6.317957 4.965510 4.308505 0.000000 41 H 4.131821 4.788339 4.305424 4.963950 2.482688 42 H 2.687915 6.985256 8.314384 10.246358 8.888960 43 H 3.385908 5.979851 7.542389 9.689610 9.119387 41 42 43 41 H 0.000000 42 H 6.544078 0.000000 43 H 6.768298 1.784395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403156 0.0577821 0.0549243 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1433356726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0985570530 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.001042 -0.000438 0.000084 Rot= 1.000000 0.000006 -0.000003 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3293 223. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2541 366. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147238 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004533 -0.000014826 -0.000013214 2 9 -0.000001582 0.000003821 0.000001949 3 9 0.000021010 0.000020730 0.000015607 4 8 -0.000002150 -0.000011079 -0.000003061 5 1 0.000007909 -0.000000006 0.000006645 6 7 -0.000028284 -0.000007011 0.000012786 7 7 -0.000026406 0.000015555 0.000007861 8 7 -0.000014343 0.000005655 -0.000008454 9 7 -0.000006486 -0.000008366 -0.000006552 10 7 -0.000007258 -0.000000369 0.000002921 11 6 0.000035443 -0.000013860 0.000017736 12 6 0.000021521 -0.000004472 -0.000022348 13 6 0.000006904 -0.000002980 -0.000004668 14 6 0.000041371 -0.000003709 -0.000011868 15 6 -0.000005964 0.000015537 0.000011688 16 6 -0.000009656 0.000002114 -0.000008624 17 6 0.000002116 -0.000015846 0.000000588 18 6 0.000001120 0.000016742 0.000001889 19 6 0.000014068 -0.000005349 0.000005677 20 6 -0.000038768 -0.000016081 -0.000029452 21 6 -0.000013690 0.000017930 0.000014842 22 6 -0.000008090 0.000015302 0.000010106 23 6 0.000000487 0.000007728 0.000013755 24 6 0.000002360 -0.000003716 -0.000014964 25 6 0.000001854 -0.000008362 0.000004031 26 6 -0.000003935 0.000002682 0.000001196 27 6 0.000001131 -0.000007612 -0.000003040 28 6 -0.000009277 0.000005805 0.000011620 29 6 0.000000720 -0.000002772 -0.000007359 30 6 0.000002845 0.000007964 0.000007015 31 6 0.000015267 -0.000002532 -0.000008728 32 1 -0.000001525 0.000001329 0.000003957 33 1 -0.000003175 0.000000437 -0.000002584 34 1 0.000002989 0.000004102 -0.000001398 35 1 0.000002391 -0.000003232 0.000000949 36 1 0.000002728 -0.000004197 -0.000004600 37 1 0.000000158 0.000000864 -0.000001046 38 1 -0.000003113 0.000000473 0.000001150 39 1 -0.000000917 0.000000737 -0.000000644 40 1 0.000000478 -0.000000633 0.000000678 41 1 0.000000845 -0.000002064 -0.000000511 42 1 -0.000001171 -0.000004285 -0.000002255 43 1 -0.000004455 -0.000002149 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041371 RMS 0.000011066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032051 RMS 0.000006339 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.15D-08 DEPred=-7.09D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.27D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00153 0.00499 0.00739 0.01045 0.01240 Eigenvalues --- 0.01315 0.01514 0.01562 0.01686 0.01793 Eigenvalues --- 0.01812 0.01843 0.01957 0.02021 0.02061 Eigenvalues --- 0.02065 0.02092 0.02123 0.02131 0.02143 Eigenvalues --- 0.02166 0.02166 0.02181 0.02197 0.02200 Eigenvalues --- 0.02224 0.02295 0.02319 0.02374 0.02411 Eigenvalues --- 0.02456 0.02503 0.02545 0.03492 0.05106 Eigenvalues --- 0.05513 0.05536 0.06192 0.06615 0.07703 Eigenvalues --- 0.07880 0.08457 0.09204 0.11932 0.12880 Eigenvalues --- 0.15755 0.15821 0.15915 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16058 0.16090 Eigenvalues --- 0.16252 0.17111 0.20185 0.22037 0.22487 Eigenvalues --- 0.22936 0.23088 0.23383 0.23659 0.23737 Eigenvalues --- 0.23968 0.24053 0.24898 0.24932 0.24993 Eigenvalues --- 0.25064 0.25095 0.25624 0.25895 0.26694 Eigenvalues --- 0.27290 0.28874 0.31248 0.33328 0.34258 Eigenvalues --- 0.34398 0.34902 0.34945 0.35237 0.35283 Eigenvalues --- 0.35306 0.35374 0.35388 0.35545 0.35729 Eigenvalues --- 0.35839 0.35906 0.36254 0.36586 0.38959 Eigenvalues --- 0.40588 0.41110 0.41573 0.42261 0.42385 Eigenvalues --- 0.43212 0.44146 0.44467 0.45360 0.45650 Eigenvalues --- 0.46410 0.46580 0.46700 0.47240 0.48217 Eigenvalues --- 0.48839 0.49854 0.51511 0.52231 0.53458 Eigenvalues --- 0.53900 0.54410 0.55630 0.56524 0.57505 Eigenvalues --- 0.59952 0.67370 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.88036218D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37506 -0.29578 -0.07928 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054988 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35885 0.00001 -0.00003 0.00003 -0.00000 3.35885 R2 3.18144 0.00001 0.00002 0.00002 0.00004 3.18148 R3 2.55247 -0.00000 0.00001 -0.00001 0.00001 2.55247 R4 2.60070 0.00003 -0.00002 0.00004 0.00002 2.60073 R5 1.82763 -0.00001 0.00002 -0.00001 0.00001 1.82764 R6 2.66588 0.00001 -0.00006 0.00001 -0.00005 2.66583 R7 2.56888 0.00000 -0.00001 -0.00000 -0.00001 2.56888 R8 2.49567 -0.00003 -0.00000 -0.00003 -0.00003 2.49564 R9 2.55403 -0.00001 -0.00000 -0.00001 -0.00002 2.55402 R10 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49500 R11 2.54388 0.00001 0.00001 0.00001 0.00002 2.54390 R12 2.71910 -0.00001 -0.00001 -0.00002 -0.00003 2.71906 R13 2.53804 -0.00001 0.00001 -0.00002 -0.00002 2.53803 R14 2.52610 -0.00000 -0.00001 -0.00001 -0.00001 2.52608 R15 2.19763 0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92949 -0.00002 0.00006 -0.00007 -0.00001 2.92948 R19 2.05536 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R20 2.06436 -0.00000 0.00000 -0.00000 0.00000 2.06436 R21 2.94786 0.00002 0.00003 0.00005 0.00008 2.94794 R22 2.79039 0.00001 0.00001 0.00002 0.00003 2.79042 R23 2.64002 0.00001 0.00000 0.00002 0.00002 2.64004 R24 2.63682 0.00000 -0.00003 -0.00001 -0.00004 2.63679 R25 2.62394 -0.00001 0.00000 -0.00001 -0.00001 2.62393 R26 2.04768 -0.00000 -0.00001 -0.00001 -0.00001 2.04767 R27 2.64126 0.00001 -0.00002 0.00002 -0.00000 2.64126 R28 2.61859 -0.00000 -0.00000 -0.00001 -0.00001 2.61857 R29 2.06116 -0.00000 -0.00000 -0.00001 -0.00001 2.06115 R30 2.58888 -0.00001 0.00002 -0.00002 0.00000 2.58888 R31 2.60934 0.00000 0.00001 0.00000 0.00001 2.60935 R32 2.04986 -0.00000 -0.00000 -0.00000 -0.00001 2.04985 R33 2.65768 -0.00001 0.00001 -0.00002 -0.00001 2.65767 R34 2.04538 -0.00000 -0.00001 -0.00000 -0.00001 2.04537 R35 2.77615 0.00001 0.00001 0.00001 0.00002 2.77617 R36 2.64929 0.00000 0.00001 -0.00000 0.00000 2.64929 R37 2.65107 0.00000 0.00000 0.00001 0.00001 2.65108 R38 2.62070 -0.00000 -0.00001 -0.00000 -0.00001 2.62069 R39 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05016 R40 2.64899 0.00000 -0.00000 0.00001 0.00001 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05003 R42 2.65072 0.00000 -0.00001 0.00000 -0.00000 2.65072 R43 2.70197 -0.00001 0.00001 -0.00001 -0.00001 2.70197 R44 2.61850 -0.00000 -0.00000 -0.00001 -0.00001 2.61849 R45 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55084 -0.00001 0.00001 -0.00002 -0.00000 1.55084 A2 1.90291 0.00000 -0.00003 0.00003 -0.00000 1.90290 A3 1.78725 -0.00001 0.00001 -0.00001 0.00000 1.78725 A4 1.78480 -0.00002 0.00000 -0.00003 -0.00003 1.78476 A5 1.91694 0.00001 -0.00000 0.00002 0.00002 1.91696 A6 2.11064 -0.00001 0.00001 -0.00003 -0.00002 2.11062 A7 2.24779 0.00000 -0.00001 0.00002 0.00001 2.24781 A8 1.95510 0.00000 0.00001 -0.00001 0.00000 1.95510 A9 2.01089 0.00001 -0.00000 0.00002 0.00002 2.01091 A10 2.15096 -0.00000 0.00000 0.00001 0.00001 2.15097 A11 2.12130 -0.00001 -0.00000 -0.00003 -0.00003 2.12127 A12 1.92479 0.00000 -0.00000 -0.00001 -0.00001 1.92478 A13 2.21989 -0.00000 -0.00002 -0.00000 -0.00002 2.21986 A14 2.13851 0.00000 0.00002 0.00001 0.00003 2.13854 A15 1.92929 -0.00001 0.00002 -0.00004 -0.00002 1.92927 A16 1.88107 0.00000 0.00002 -0.00000 0.00002 1.88109 A17 1.91696 0.00001 -0.00002 0.00002 0.00000 1.91696 A18 1.92894 0.00000 -0.00005 0.00002 -0.00003 1.92891 A19 1.89016 -0.00000 0.00001 -0.00002 -0.00001 1.89015 A20 1.91761 0.00000 0.00002 0.00003 0.00004 1.91766 A21 1.82807 -0.00001 0.00001 -0.00003 -0.00002 1.82806 A22 1.95624 0.00001 -0.00006 0.00007 0.00002 1.95626 A23 1.95924 -0.00000 0.00003 0.00001 0.00005 1.95929 A24 1.90603 0.00000 -0.00007 0.00004 -0.00004 1.90600 A25 1.93765 0.00002 -0.00011 0.00011 0.00000 1.93765 A26 1.87683 -0.00001 0.00018 -0.00020 -0.00002 1.87682 A27 2.08501 -0.00000 -0.00008 0.00004 -0.00003 2.08498 A28 2.12810 0.00001 0.00003 -0.00003 -0.00000 2.12810 A29 2.06540 -0.00001 0.00004 -0.00002 0.00003 2.06542 A30 2.07182 0.00000 -0.00003 0.00000 -0.00003 2.07180 A31 2.13397 -0.00000 -0.00004 0.00001 -0.00003 2.13395 A32 2.07578 -0.00000 0.00007 -0.00002 0.00005 2.07583 A33 2.06510 0.00000 0.00000 0.00001 0.00002 2.06512 A34 2.09048 -0.00000 -0.00003 -0.00001 -0.00004 2.09044 A35 2.12684 -0.00000 0.00003 -0.00000 0.00002 2.12687 A36 2.07855 -0.00000 -0.00002 0.00000 -0.00001 2.07854 A37 2.06131 -0.00000 0.00003 -0.00002 0.00002 2.06133 A38 2.14253 0.00000 -0.00002 0.00002 0.00000 2.14253 A39 2.07417 0.00000 0.00002 -0.00001 0.00002 2.07418 A40 2.04723 0.00001 0.00004 -0.00003 0.00001 2.04724 A41 2.08894 -0.00001 -0.00000 -0.00001 -0.00001 2.08893 A42 2.14594 0.00001 -0.00004 0.00003 -0.00001 2.14593 A43 2.22090 -0.00002 -0.00002 -0.00004 -0.00006 2.22084 A44 2.04759 0.00000 0.00003 -0.00002 0.00001 2.04760 A45 2.01466 0.00001 -0.00000 0.00006 0.00005 2.01472 A46 1.96847 0.00000 -0.00001 0.00001 0.00000 1.96847 A47 2.19506 -0.00001 -0.00000 -0.00004 -0.00004 2.19502 A48 2.11817 0.00001 0.00001 0.00002 0.00003 2.11820 A49 1.95199 0.00000 -0.00002 -0.00000 -0.00002 1.95197 A50 2.10175 -0.00000 -0.00001 0.00000 -0.00001 2.10173 A51 2.22934 -0.00000 0.00003 0.00000 0.00003 2.22937 A52 1.99830 0.00000 0.00000 0.00001 0.00001 1.99831 A53 2.09977 -0.00000 -0.00001 -0.00001 -0.00001 2.09975 A54 2.18504 -0.00000 0.00001 -0.00001 0.00000 2.18504 A55 2.12065 0.00001 0.00001 0.00002 0.00003 2.12068 A56 2.07898 -0.00000 0.00000 -0.00001 -0.00001 2.07897 A57 2.08355 -0.00000 -0.00001 -0.00001 -0.00002 2.08353 A58 2.10347 0.00000 0.00001 0.00000 0.00001 2.10348 A59 2.10825 0.00000 0.00001 0.00000 0.00001 2.10826 A60 2.07140 -0.00000 -0.00001 -0.00001 -0.00002 2.07138 A61 2.08753 0.00000 0.00000 0.00000 0.00001 2.08754 A62 2.10130 0.00000 0.00000 0.00000 0.00001 2.10130 A63 2.09435 -0.00000 -0.00001 -0.00001 -0.00001 2.09434 A64 2.10061 -0.00000 -0.00001 -0.00001 -0.00002 2.10059 A65 2.09069 0.00000 0.00001 0.00000 0.00001 2.09070 A66 2.09189 0.00000 0.00000 0.00001 0.00001 2.09190 A67 2.08661 0.00000 0.00001 0.00000 0.00001 2.08663 A68 2.09381 -0.00000 -0.00001 -0.00001 -0.00001 2.09380 A69 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10459 0.00000 0.00000 0.00000 0.00001 2.10459 A71 2.07953 -0.00000 -0.00000 -0.00001 -0.00002 2.07951 A72 2.09907 0.00000 0.00000 0.00001 0.00001 2.09908 A73 3.14186 -0.00000 -0.00000 0.00001 0.00000 3.14187 A74 3.14168 -0.00001 -0.00002 -0.00005 -0.00007 3.14160 D1 -0.00837 0.00000 -0.00002 0.00003 0.00001 -0.00835 D2 3.07483 0.00000 -0.00006 0.00002 -0.00005 3.07479 D3 0.00140 -0.00000 0.00002 -0.00003 -0.00001 0.00138 D4 3.12808 0.00000 0.00009 0.00001 0.00010 3.12818 D5 -2.88379 -0.00000 -0.00067 -0.00015 -0.00082 -2.88461 D6 -0.81930 0.00000 -0.00078 -0.00008 -0.00086 -0.82017 D7 1.29525 -0.00001 -0.00057 -0.00027 -0.00084 1.29442 D8 0.00355 -0.00002 0.00007 -0.00031 -0.00024 0.00331 D9 3.13554 0.00000 -0.00000 -0.00000 -0.00000 3.13554 D10 -0.01087 0.00001 -0.00005 0.00022 0.00017 -0.01070 D11 3.13056 0.00000 -0.00002 0.00005 0.00003 3.13059 D12 -0.01160 -0.00001 0.00003 -0.00011 -0.00008 -0.01169 D13 -3.03047 -0.00001 0.00005 -0.00025 -0.00021 -3.03068 D14 0.00497 0.00002 -0.00006 0.00026 0.00020 0.00517 D15 -3.12721 -0.00000 0.00001 -0.00004 -0.00003 -3.12723 D16 0.01490 -0.00000 0.00002 -0.00007 -0.00006 0.01484 D17 -3.12653 0.00000 -0.00001 0.00008 0.00007 -3.12646 D18 3.02136 -0.00000 -0.00000 0.00008 0.00008 3.02144 D19 -0.12007 0.00001 -0.00003 0.00024 0.00021 -0.11986 D20 1.75535 0.00000 -0.00010 0.00008 -0.00001 1.75533 D21 -0.35441 0.00000 -0.00006 0.00008 0.00002 -0.35438 D22 -2.44316 -0.00000 -0.00008 0.00004 -0.00004 -2.44320 D23 -1.23797 -0.00000 -0.00008 -0.00009 -0.00016 -1.23813 D24 2.93547 0.00000 -0.00004 -0.00009 -0.00013 2.93534 D25 0.84671 -0.00000 -0.00006 -0.00013 -0.00019 0.84652 D26 0.01325 0.00000 0.00002 -0.00003 -0.00001 0.01324 D27 -3.07286 0.00000 0.00006 -0.00001 0.00005 -3.07281 D28 -0.01239 -0.00000 -0.00000 0.00001 0.00001 -0.01239 D29 -3.14090 -0.00000 -0.00006 0.00001 -0.00005 -3.14095 D30 1.20733 0.00000 -0.00010 0.00003 -0.00007 1.20726 D31 -0.89094 -0.00000 -0.00000 -0.00006 -0.00006 -0.89100 D32 -2.95744 0.00000 -0.00011 0.00009 -0.00002 -2.95746 D33 -2.99483 0.00000 -0.00009 0.00001 -0.00008 -2.99491 D34 1.19008 -0.00000 0.00001 -0.00008 -0.00007 1.19001 D35 -0.87642 -0.00000 -0.00010 0.00007 -0.00003 -0.87645 D36 -0.89346 0.00000 -0.00010 0.00004 -0.00005 -0.89351 D37 -2.99173 -0.00000 0.00000 -0.00004 -0.00004 -2.99177 D38 1.22496 0.00000 -0.00011 0.00010 -0.00000 1.22496 D39 -0.08583 0.00000 -0.00016 0.00021 0.00005 -0.08578 D40 -3.12192 0.00000 -0.00014 0.00030 0.00016 -3.12176 D41 1.93183 -0.00001 -0.00022 0.00024 0.00002 1.93184 D42 -1.10426 -0.00000 -0.00020 0.00033 0.00013 -1.10413 D43 -2.24723 0.00001 -0.00029 0.00028 -0.00001 -2.24724 D44 0.99987 0.00001 -0.00027 0.00037 0.00010 0.99997 D45 0.14748 -0.00000 0.00050 -0.00031 0.00019 0.14766 D46 -3.00406 -0.00000 0.00034 -0.00014 0.00019 -3.00386 D47 -1.89208 0.00000 0.00053 -0.00036 0.00017 -1.89190 D48 1.23957 0.00000 0.00037 -0.00019 0.00018 1.23976 D49 2.30705 -0.00001 0.00057 -0.00035 0.00022 2.30727 D50 -0.84449 -0.00000 0.00041 -0.00018 0.00023 -0.84425 D51 -3.06612 0.00000 0.00006 0.00007 0.00013 -3.06599 D52 0.01384 0.00000 0.00005 -0.00000 0.00005 0.01389 D53 -0.02625 0.00000 0.00004 -0.00001 0.00002 -0.02623 D54 3.05371 -0.00000 0.00003 -0.00009 -0.00006 3.05365 D55 0.01716 0.00000 -0.00012 0.00000 -0.00012 0.01704 D56 3.10866 -0.00000 -0.00011 -0.00016 -0.00027 3.10839 D57 -3.02006 0.00000 -0.00009 0.00009 -0.00000 -3.02007 D58 0.07144 -0.00000 -0.00009 -0.00007 -0.00016 0.07128 D59 3.13613 0.00000 0.00001 0.00002 0.00004 3.13617 D60 -0.04758 0.00000 0.00005 0.00005 0.00010 -0.04747 D61 0.05408 0.00000 0.00002 0.00010 0.00012 0.05420 D62 -3.12963 0.00000 0.00006 0.00012 0.00019 -3.12944 D63 -3.10512 -0.00000 -0.00006 0.00003 -0.00003 -3.10515 D64 0.07801 -0.00000 -0.00010 0.00000 -0.00010 0.07791 D65 0.07919 -0.00000 -0.00010 0.00000 -0.00010 0.07909 D66 -3.02088 -0.00000 -0.00014 -0.00003 -0.00017 -3.02104 D67 -0.03466 -0.00000 0.00005 -0.00009 -0.00003 -0.03469 D68 3.06337 -0.00000 0.00010 -0.00006 0.00004 3.06341 D69 3.04999 -0.00000 0.00005 -0.00004 0.00001 3.05000 D70 -0.04036 0.00000 0.00004 0.00012 0.00017 -0.04019 D71 0.06102 0.00000 -0.00014 0.00023 0.00009 0.06111 D72 3.13956 0.00000 -0.00019 0.00021 0.00002 3.13958 D73 -3.07079 -0.00000 0.00002 0.00006 0.00008 -3.07071 D74 0.00775 0.00000 -0.00003 0.00004 0.00001 0.00776 D75 0.00591 0.00000 -0.00001 0.00002 0.00001 0.00592 D76 3.13368 0.00000 0.00005 0.00002 0.00007 3.13375 D77 -3.11943 -0.00000 -0.00009 -0.00002 -0.00011 -3.11954 D78 0.00834 -0.00000 -0.00003 -0.00002 -0.00005 0.00829 D79 -2.98414 -0.00001 -0.00071 -0.00033 -0.00105 -2.98519 D80 0.15443 -0.00001 -0.00071 -0.00032 -0.00104 0.15339 D81 0.17202 -0.00001 -0.00077 -0.00034 -0.00111 0.17091 D82 -2.97259 -0.00001 -0.00078 -0.00033 -0.00110 -2.97369 D83 -3.14035 -0.00000 -0.00002 0.00001 -0.00002 -3.14037 D84 0.01375 -0.00000 -0.00007 -0.00002 -0.00009 0.01366 D85 0.00427 -0.00000 -0.00002 -0.00000 -0.00002 0.00425 D86 -3.12481 -0.00000 -0.00007 -0.00003 -0.00010 -3.12491 D87 3.14040 0.00000 0.00002 -0.00001 0.00002 3.14042 D88 0.00114 -0.00000 0.00000 -0.00001 -0.00001 0.00113 D89 -0.00414 0.00000 0.00002 0.00001 0.00003 -0.00412 D90 3.13978 0.00000 -0.00000 0.00000 -0.00000 3.13978 D91 -0.00151 -0.00000 0.00000 -0.00000 0.00000 -0.00150 D92 -3.13899 -0.00000 -0.00001 -0.00001 -0.00002 -3.13900 D93 3.12784 0.00000 0.00005 0.00002 0.00008 3.12791 D94 -0.00964 0.00000 0.00004 0.00002 0.00006 -0.00958 D95 -0.00143 0.00000 0.00001 0.00001 0.00002 -0.00142 D96 -3.14121 0.00000 0.00001 -0.00000 0.00001 -3.14120 D97 3.13606 0.00000 0.00003 0.00001 0.00004 3.13610 D98 -0.00372 0.00000 0.00003 0.00000 0.00003 -0.00369 D99 0.00156 -0.00000 -0.00001 -0.00000 -0.00002 0.00155 D100 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D101 3.14134 -0.00000 -0.00001 0.00000 -0.00001 3.14133 D102 -0.00202 -0.00000 -0.00000 0.00001 0.00001 -0.00201 D103 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00124 D104 3.14049 0.00000 0.00002 0.00000 0.00002 3.14051 D105 -3.13857 -0.00000 -0.00002 -0.00001 -0.00002 -3.13859 D106 0.00067 -0.00000 0.00001 -0.00000 0.00000 0.00067 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002932 0.000006 NO RMS Displacement 0.000550 0.000004 NO Predicted change in Energy=-3.427531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171735 5.338104 7.759347 2 9 0 -0.059930 7.412374 1.226444 3 9 0 2.947802 10.138652 4.859601 4 8 0 2.654884 5.910609 5.073859 5 1 0 1.706032 5.735541 5.007537 6 7 0 4.862321 6.183184 1.584093 7 7 0 4.828634 8.201561 2.606568 8 7 0 4.670940 7.207394 3.508450 9 7 0 1.848680 7.719343 8.777889 10 7 0 -0.029381 9.142541 16.001938 11 6 0 4.942483 7.535592 1.472238 12 6 0 4.682610 6.016063 2.881728 13 6 0 4.372096 7.498611 4.885483 14 6 0 2.860244 7.303166 5.167019 15 6 0 2.034203 8.090320 4.103259 16 6 0 1.299037 7.386849 3.145967 17 6 0 0.643328 8.100645 2.151717 18 6 0 0.653923 9.497880 2.117496 19 6 0 1.415074 10.188818 3.046683 20 6 0 2.101715 9.479947 3.996875 21 6 0 2.495873 7.834644 6.495623 22 6 0 2.159884 7.110183 7.622078 23 6 0 1.766822 5.495098 9.385939 24 6 0 1.636798 6.843181 9.764972 25 6 0 1.282798 7.313945 11.110809 26 6 0 1.236305 6.438245 12.204626 27 6 0 0.898171 6.904465 13.466191 28 6 0 0.602813 8.262893 13.646321 29 6 0 0.649629 9.148650 12.559672 30 6 0 0.988519 8.672022 11.303490 31 6 0 0.254191 8.747828 14.945430 32 1 0 5.097165 8.044461 0.530508 33 1 0 4.558245 5.081821 3.408320 34 1 0 1.269404 6.303981 3.120271 35 1 0 0.026471 9.998550 1.379058 36 1 0 2.496015 8.912476 6.617788 37 1 0 1.624600 4.616976 10.002532 38 1 0 1.474590 5.386653 12.084741 39 1 0 0.865155 6.225506 14.311637 40 1 0 0.419644 10.198828 12.706226 41 1 0 1.027280 9.346508 10.454982 42 1 0 4.665905 8.527865 5.078588 43 1 0 4.932294 6.824032 5.537009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208450 0.000000 3 F 5.661808 5.447832 0.000000 4 O 2.788018 4.942481 4.243590 0.000000 5 H 2.819095 4.497450 4.577255 0.967144 0.000000 6 N 6.788754 5.085998 5.480882 4.138301 4.677875 7 N 6.466037 5.140586 3.516534 4.007640 4.647209 8 N 5.273557 5.256491 3.658837 2.862977 3.633771 9 N 2.609998 7.794957 4.734353 4.200158 4.262789 10 N 9.341250 14.876480 11.576162 11.707843 11.640282 11 C 7.213442 5.009963 4.714754 4.565671 5.119877 12 C 5.527684 5.213573 4.890530 2.988014 3.668484 13 C 4.215267 5.747945 2.999850 2.346498 3.198627 14 C 3.325008 4.905862 2.853446 1.410697 1.953225 15 C 4.578273 3.622302 2.366935 2.465451 2.543698 16 C 5.122717 2.352024 3.636947 2.781074 2.521488 17 C 6.435307 1.350710 4.098379 4.169116 3.857300 18 C 7.172027 2.377581 3.632025 5.060873 4.859471 19 C 6.805230 3.632843 2.374540 4.893837 4.874554 20 C 5.596067 4.077114 1.376245 3.769094 3.898535 21 C 2.816873 5.871516 2.861688 2.397626 2.691558 22 C 1.777427 6.776653 4.174173 2.859620 2.988552 23 C 1.683568 8.578481 6.591286 4.422143 4.385421 24 C 2.563970 8.724067 6.053225 4.890065 4.885166 25 C 3.990796 9.975635 7.058952 6.347972 6.318260 26 C 4.673953 11.097281 8.400692 7.289624 7.246553 27 C 6.053389 12.287691 9.419891 8.631630 8.577171 28 C 6.758133 12.466594 9.285682 9.123122 9.068252 29 C 6.315075 11.487392 8.096468 8.399009 8.354642 30 C 5.007589 10.209448 6.893004 7.015018 6.984037 31 C 8.181868 13.787411 10.531566 10.548036 10.485391 32 H 8.254612 5.242089 5.267490 5.582123 6.072453 33 H 4.969160 5.614232 5.501935 2.661520 3.334661 34 H 4.823707 2.565589 4.532880 2.427098 2.018797 35 H 8.187185 2.592115 4.546206 6.105029 5.844658 36 H 3.766224 6.152215 2.190626 3.379373 3.648273 37 H 2.418937 9.363312 7.660907 5.198730 5.119354 38 H 4.381484 11.151723 8.772371 7.128822 7.089577 39 H 6.739965 13.171436 10.439880 9.414820 9.354860 40 H 7.153186 11.822848 8.244072 9.035384 8.991415 41 H 4.964224 9.491513 5.968599 6.588702 6.570726 42 H 4.856123 6.198133 2.365263 3.300645 4.069763 43 H 3.842844 6.621890 3.922219 2.497087 3.445855 6 7 8 9 10 6 N 0.000000 7 N 2.262838 0.000000 8 N 2.188329 1.351528 0.000000 9 N 7.949372 6.870070 5.999519 0.000000 10 N 15.510023 14.280116 13.487960 7.598651 0.000000 11 C 1.359391 1.320295 2.080290 7.935863 15.440658 12 C 1.320637 2.207586 1.346175 6.759959 14.286975 13 C 3.587457 2.428173 1.438867 4.644047 12.068599 14 C 4.254413 3.352251 2.457365 3.772910 11.363482 15 C 4.240474 3.171956 2.843543 4.692995 12.122051 16 C 4.072499 3.662344 3.396075 5.668439 13.043126 17 C 4.668913 4.211160 4.342842 6.745696 13.905636 18 C 5.383525 4.398619 4.828820 6.996532 13.905787 19 C 5.483409 3.974328 4.438781 6.255641 13.077454 20 C 4.930630 3.317125 3.464675 5.101161 12.197416 21 C 5.696536 4.549852 3.748008 2.375056 9.922577 22 C 6.679802 5.785212 4.820455 1.343065 8.896372 23 C 8.421662 7.915777 6.775747 2.307314 7.765413 24 C 8.818525 7.954607 6.962955 1.336746 6.852953 25 C 10.239625 9.256508 8.323865 2.434561 5.384118 26 C 11.225363 10.398887 9.381460 3.709278 4.830606 27 C 12.546673 11.621636 10.652801 4.852595 3.507043 28 C 12.960168 11.821061 10.974524 5.054628 2.592756 29 C 12.124524 10.836298 10.092772 4.216933 3.508603 30 C 10.754875 9.518628 8.744599 2.833043 4.830417 31 C 14.364456 13.170857 12.356582 6.452809 1.162937 32 H 2.151637 2.099241 3.122577 8.870042 16.335618 33 H 2.152503 3.232444 2.130913 6.567385 14.004820 34 H 3.909410 4.066058 3.540803 5.860671 13.254495 35 H 6.163156 5.272260 5.822023 7.953486 14.648021 36 H 6.195686 4.694295 4.159999 2.551204 9.720742 37 H 9.154559 8.821302 7.626503 3.342850 7.694756 38 H 11.062314 10.440742 9.331909 4.064070 5.631435 39 H 13.340521 12.514895 11.495954 5.815603 3.488038 40 H 12.631889 11.199615 10.565098 4.860228 3.489855 41 H 10.168915 8.795385 8.130583 2.476894 5.650386 42 H 4.212790 2.498767 2.051585 4.719671 11.905592 43 H 4.005138 3.239725 2.080944 4.562188 11.811369 11 12 13 14 15 11 C 0.000000 12 C 2.088819 0.000000 13 C 3.460774 2.511853 0.000000 14 C 4.247487 3.193776 1.550212 0.000000 15 C 3.960819 3.578930 2.535299 1.559981 0.000000 16 C 4.012255 3.660252 3.533001 2.555195 1.397050 17 C 4.389044 4.603716 4.662579 3.826583 2.396489 18 C 4.760113 5.379351 5.048133 4.357088 2.798151 19 C 4.686266 5.302441 4.400270 3.861519 2.429684 20 C 4.268989 4.461286 3.141648 2.585146 1.395327 21 C 5.595510 4.598837 2.495132 1.476626 2.449881 22 C 6.763458 5.480161 3.540298 2.560285 3.654935 23 C 8.767845 7.146887 5.572757 4.718471 5.891806 24 C 8.954129 7.572328 5.632127 4.780124 5.811048 25 C 10.312346 8.997833 6.952161 6.149561 7.090354 26 C 11.407194 9.948452 8.032896 7.274145 8.306512 27 C 12.673188 11.275731 9.276299 8.537269 9.505857 28 C 12.944884 11.729001 9.567858 8.826984 9.651357 29 C 11.998406 10.942607 8.687494 7.933722 8.634120 30 C 10.657336 9.572173 7.349578 6.559985 7.298983 31 C 14.317001 13.137974 10.941673 10.222323 11.006972 32 H 1.081540 3.132809 4.448538 5.201016 4.706208 33 H 3.149134 1.079618 2.838581 3.303120 3.988082 34 H 4.210034 3.433625 3.764282 2.778187 2.177658 35 H 5.499274 6.308554 6.117939 5.444632 3.885049 36 H 5.861544 5.208508 2.918831 2.197106 2.685529 37 H 9.606902 7.874942 6.483574 5.667858 6.858083 38 H 11.369672 9.766422 8.042712 7.310810 8.445534 39 H 13.534810 12.052371 10.137643 9.421559 10.442949 40 H 12.399653 11.497355 9.169355 8.436886 9.003535 41 H 9.964834 9.044749 6.754394 5.957983 6.552578 42 H 3.750581 3.337008 1.087647 2.183602 2.840522 43 H 4.126595 2.786696 1.092412 2.158669 3.472471 16 17 18 19 20 16 C 0.000000 17 C 1.388522 0.000000 18 C 2.435236 1.397694 0.000000 19 C 2.806128 2.399380 1.385689 0.000000 20 C 2.397790 2.726532 2.372443 1.369977 0.000000 21 C 3.585126 4.729926 5.032607 4.313403 3.017636 22 C 4.566526 5.762448 6.186229 5.564797 4.331427 23 C 6.537186 7.770784 8.372041 7.895626 6.710678 24 C 6.649878 7.780094 8.154591 7.508519 6.359216 25 C 7.965192 9.016271 9.276030 8.562273 7.481327 26 C 9.108407 10.206673 10.557022 9.897812 8.795912 27 C 10.339266 11.380383 11.643811 10.937108 9.886839 28 C 10.559811 11.495821 11.594896 10.803763 9.840719 29 C 9.599141 10.460587 10.448015 9.600251 8.691363 30 C 8.263974 9.176087 9.229110 8.405801 7.434956 31 C 11.923560 12.815981 12.856059 12.041773 11.127453 32 H 4.658203 4.740057 4.936939 4.948454 4.800942 33 H 4.000552 5.100875 6.034197 6.007639 5.071928 34 H 1.083578 2.134964 3.403728 3.888264 3.398226 35 H 3.400349 2.139990 1.090715 2.178393 3.380615 36 H 3.976661 4.902786 4.897819 3.943384 2.710476 37 H 7.402071 8.644891 9.324120 8.914771 7.742353 38 H 9.161511 10.330620 10.813032 10.234785 9.086359 39 H 11.234284 12.305649 12.627356 11.954473 10.886449 40 H 10.003955 10.763367 10.614491 9.710703 8.899379 41 H 7.572041 8.404987 8.347213 7.466107 6.548233 42 H 4.046324 4.993017 5.079861 4.177954 2.941366 43 H 4.385704 5.611165 6.094833 5.467572 4.175892 21 22 23 24 25 21 C 0.000000 22 C 1.380809 0.000000 23 C 3.789317 2.423676 0.000000 24 C 3.522734 2.221915 1.406378 0.000000 25 C 4.800273 3.603061 2.552971 1.469085 0.000000 26 C 6.010754 4.722738 3.019267 2.505250 1.401944 27 C 7.211568 5.982299 4.403331 3.774699 2.421454 28 C 7.409424 6.328090 5.212146 4.260232 2.791363 29 C 6.473632 5.551221 4.966804 3.755001 2.422034 30 C 5.107729 4.167041 3.791517 2.476280 1.402889 31 C 8.789669 7.742418 6.616362 5.690029 4.221181 32 H 6.511017 7.732455 9.798424 9.934412 11.270573 33 H 4.621997 5.255678 6.610202 7.214172 8.662521 34 H 3.903865 4.659312 6.337217 6.676659 8.054124 35 H 6.079447 7.202042 9.349869 9.103465 10.173124 36 H 1.084733 2.090416 4.457898 3.863289 4.920816 37 H 4.838482 3.488434 1.082363 2.238877 2.935770 38 H 6.186592 4.832758 2.716743 2.743923 2.167898 39 H 8.144853 6.870893 5.060533 4.652861 3.406526 40 H 6.962161 6.198123 5.913060 4.625236 3.407777 41 H 4.485423 3.782762 4.064866 2.667260 2.150979 42 H 2.682831 3.841784 6.012956 5.828881 7.021874 43 H 2.806497 3.480754 5.157572 5.360628 6.680276 26 27 28 29 30 26 C 0.000000 27 C 1.386810 0.000000 28 C 2.410215 1.401789 0.000000 29 C 2.795808 2.433088 1.402699 0.000000 30 C 2.421405 2.794584 2.409360 1.385645 0.000000 31 C 3.716279 2.449662 1.429819 2.451300 3.716008 32 H 12.400452 13.647822 13.866199 12.872474 11.546945 33 H 9.500009 10.857208 11.427219 10.750052 9.379030 34 H 9.085408 10.369979 10.727508 9.878186 8.523591 35 H 11.460035 12.507279 12.402840 11.230173 10.058806 36 H 6.238705 7.313401 7.307972 6.226628 4.928099 37 H 2.883923 4.213934 5.254899 5.293921 4.305866 38 H 1.084896 2.131764 3.386929 3.880560 3.411784 39 H 2.150001 1.084828 2.159263 3.414762 3.879382 40 H 3.880789 3.414581 2.159901 1.085010 2.149983 41 H 3.400433 3.879128 3.396917 2.147438 1.084620 42 H 8.179798 9.337191 9.486042 8.513663 7.231415 43 H 7.633235 8.896772 9.304605 8.547681 7.226391 31 32 33 34 35 31 C 0.000000 32 H 15.222979 0.000000 33 H 12.847934 4.165270 0.000000 34 H 12.117650 4.938411 3.520387 0.000000 35 H 13.625807 5.500040 6.987783 4.269256 0.000000 36 H 8.625689 6.676407 5.406237 4.532268 5.892580 37 H 6.585909 10.654839 7.232288 7.094904 10.289784 38 H 4.579346 12.397068 9.213150 9.013619 11.746417 39 H 2.671531 14.530589 11.568459 11.198940 13.497809 40 H 2.673352 13.220008 11.391350 10.381834 11.335760 41 H 4.595673 10.805298 8.961625 7.944406 9.154189 42 H 10.810466 4.593984 3.831006 4.507426 6.113410 43 H 10.681948 5.155743 2.776064 4.419032 7.171696 36 37 38 39 40 36 H 0.000000 37 H 5.537794 0.000000 38 H 6.585007 2.224972 0.000000 39 H 8.311126 4.661814 2.456451 0.000000 40 H 6.560114 6.318145 4.965500 4.308493 0.000000 41 H 4.131540 4.788525 4.305422 4.963943 2.482694 42 H 2.688027 6.984970 8.314920 10.246743 8.888404 43 H 3.386021 5.979367 7.542849 9.689888 9.118713 41 42 43 41 H 0.000000 42 H 6.543346 0.000000 43 H 6.767457 1.784421 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403250 0.0577810 0.0549235 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1455322470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.1007533429 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000801 -0.000386 0.000159 Rot= 1.000000 0.000006 -0.000003 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2850 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1197 678. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147242 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000453 -0.000017331 0.000003324 2 9 0.000000347 0.000000725 0.000002865 3 9 0.000013076 0.000017289 0.000014009 4 8 -0.000013860 -0.000020064 -0.000001617 5 1 0.000011410 0.000000359 -0.000004873 6 7 0.000002618 -0.000005087 0.000002574 7 7 0.000000205 0.000000082 0.000002261 8 7 -0.000009555 -0.000001740 -0.000002135 9 7 -0.000003931 -0.000004060 -0.000014780 10 7 -0.000005188 0.000000932 0.000005741 11 6 0.000001544 -0.000000219 0.000001264 12 6 0.000002554 0.000001872 -0.000010547 13 6 -0.000001409 -0.000005046 0.000001953 14 6 0.000033210 0.000026064 -0.000007262 15 6 -0.000003496 -0.000011721 0.000014168 16 6 -0.000001969 0.000013130 -0.000000858 17 6 -0.000000609 -0.000017695 -0.000009126 18 6 0.000003695 0.000018137 0.000004883 19 6 0.000012003 -0.000005044 0.000013171 20 6 -0.000028373 -0.000001120 -0.000032975 21 6 -0.000012100 0.000005609 0.000004732 22 6 -0.000004008 0.000019370 0.000007778 23 6 0.000005519 0.000008893 -0.000000287 24 6 -0.000003005 -0.000009203 0.000003073 25 6 0.000001036 -0.000003914 0.000003854 26 6 -0.000001964 -0.000001716 -0.000003813 27 6 -0.000000446 -0.000003968 0.000003890 28 6 -0.000005588 0.000001629 0.000007526 29 6 -0.000000724 0.000003402 -0.000004016 30 6 0.000004201 0.000003119 0.000003981 31 6 0.000010642 -0.000003982 -0.000011149 32 1 -0.000000494 0.000000223 0.000001604 33 1 -0.000002092 0.000003450 0.000000646 34 1 -0.000000942 -0.000000061 0.000002635 35 1 -0.000000744 -0.000003308 0.000000948 36 1 0.000002979 -0.000002272 -0.000002706 37 1 0.000000012 0.000000015 -0.000000980 38 1 -0.000003858 0.000001383 0.000002159 39 1 -0.000000630 0.000000292 -0.000001941 40 1 0.000000955 -0.000001624 -0.000000267 41 1 -0.000000048 -0.000000970 0.000000713 42 1 0.000002299 -0.000006416 -0.000001774 43 1 -0.000002818 0.000000589 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033210 RMS 0.000008458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024509 RMS 0.000004782 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.27D-08 DEPred=-3.43D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.79D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00503 0.00597 0.01028 0.01261 Eigenvalues --- 0.01400 0.01485 0.01567 0.01669 0.01793 Eigenvalues --- 0.01813 0.01843 0.01965 0.02021 0.02061 Eigenvalues --- 0.02062 0.02113 0.02123 0.02131 0.02164 Eigenvalues --- 0.02166 0.02179 0.02183 0.02199 0.02200 Eigenvalues --- 0.02241 0.02296 0.02348 0.02394 0.02452 Eigenvalues --- 0.02496 0.02510 0.02549 0.03491 0.05382 Eigenvalues --- 0.05518 0.05772 0.06232 0.06792 0.07523 Eigenvalues --- 0.07884 0.08456 0.09248 0.11950 0.12925 Eigenvalues --- 0.15675 0.15772 0.15944 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16019 0.16061 0.16102 Eigenvalues --- 0.16292 0.16740 0.19997 0.22048 0.22562 Eigenvalues --- 0.22878 0.23042 0.23673 0.23774 0.23969 Eigenvalues --- 0.24004 0.24290 0.24847 0.24990 0.25054 Eigenvalues --- 0.25085 0.25135 0.25641 0.25895 0.26868 Eigenvalues --- 0.27104 0.28936 0.32487 0.33608 0.34358 Eigenvalues --- 0.34441 0.34907 0.35048 0.35243 0.35281 Eigenvalues --- 0.35306 0.35380 0.35413 0.35572 0.35730 Eigenvalues --- 0.35877 0.36024 0.36209 0.37045 0.38962 Eigenvalues --- 0.40613 0.41095 0.41582 0.42322 0.42638 Eigenvalues --- 0.43284 0.44476 0.45059 0.45403 0.45844 Eigenvalues --- 0.46441 0.46550 0.47010 0.47304 0.48188 Eigenvalues --- 0.48939 0.50074 0.51621 0.52184 0.53282 Eigenvalues --- 0.54016 0.54240 0.55799 0.56156 0.58054 Eigenvalues --- 0.60341 0.67635 1.26576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.10464554D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95386 -0.87189 -0.08197 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074879 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35885 0.00002 -0.00001 0.00004 0.00003 3.35888 R2 3.18148 -0.00000 0.00004 -0.00001 0.00003 3.18152 R3 2.55247 -0.00000 0.00001 -0.00001 -0.00000 2.55247 R4 2.60073 0.00002 0.00002 0.00003 0.00005 2.60077 R5 1.82764 -0.00001 0.00002 -0.00001 0.00001 1.82764 R6 2.66583 0.00002 -0.00006 0.00005 -0.00001 2.66582 R7 2.56888 0.00000 -0.00001 0.00000 -0.00001 2.56887 R8 2.49564 -0.00000 -0.00003 0.00000 -0.00003 2.49562 R9 2.55402 -0.00000 -0.00002 -0.00000 -0.00002 2.55400 R10 2.49500 0.00000 0.00000 0.00000 0.00001 2.49500 R11 2.54390 0.00000 0.00002 -0.00000 0.00002 2.54392 R12 2.71906 0.00000 -0.00003 0.00002 -0.00001 2.71905 R13 2.53803 -0.00001 -0.00001 -0.00001 -0.00002 2.53800 R14 2.52608 0.00001 -0.00002 0.00001 -0.00000 2.52608 R15 2.19763 0.00001 -0.00000 0.00000 0.00000 2.19763 R16 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R17 2.04018 -0.00000 0.00000 -0.00001 -0.00000 2.04018 R18 2.92948 -0.00001 -0.00000 -0.00001 -0.00001 2.92946 R19 2.05535 -0.00001 -0.00000 -0.00001 -0.00001 2.05535 R20 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R21 2.94794 0.00000 0.00008 -0.00002 0.00006 2.94800 R22 2.79042 0.00001 0.00003 0.00001 0.00004 2.79046 R23 2.64004 -0.00000 0.00002 -0.00001 0.00001 2.64005 R24 2.63679 0.00001 -0.00004 0.00002 -0.00002 2.63677 R25 2.62393 -0.00000 -0.00001 -0.00000 -0.00001 2.62391 R26 2.04767 0.00000 -0.00001 0.00001 -0.00001 2.04766 R27 2.64126 0.00001 -0.00001 0.00002 0.00001 2.64127 R28 2.61857 -0.00000 -0.00001 -0.00000 -0.00001 2.61856 R29 2.06115 -0.00000 -0.00001 0.00000 -0.00001 2.06115 R30 2.58888 -0.00002 0.00001 -0.00002 -0.00001 2.58887 R31 2.60935 0.00001 0.00001 0.00000 0.00001 2.60936 R32 2.04985 -0.00000 -0.00001 -0.00000 -0.00001 2.04984 R33 2.65767 -0.00001 -0.00001 -0.00001 -0.00001 2.65766 R34 2.04537 -0.00000 -0.00001 -0.00000 -0.00001 2.04536 R35 2.77617 0.00001 0.00002 0.00001 0.00003 2.77619 R36 2.64929 0.00000 0.00000 0.00000 0.00001 2.64930 R37 2.65108 0.00000 0.00001 0.00001 0.00001 2.65109 R38 2.62069 0.00000 -0.00001 0.00000 -0.00001 2.62068 R39 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R40 2.64900 0.00000 0.00001 0.00000 0.00001 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05003 R42 2.65072 0.00000 -0.00000 0.00000 0.00000 2.65072 R43 2.70197 -0.00001 -0.00000 -0.00001 -0.00001 2.70195 R44 2.61849 -0.00000 -0.00001 -0.00000 -0.00001 2.61848 R45 2.05037 -0.00000 0.00000 -0.00000 0.00000 2.05037 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 A1 1.55084 -0.00000 -0.00000 -0.00001 -0.00001 1.55083 A2 1.90290 0.00000 -0.00001 0.00003 0.00002 1.90292 A3 1.78725 -0.00000 0.00000 -0.00002 -0.00002 1.78724 A4 1.78476 -0.00000 -0.00003 0.00001 -0.00002 1.78474 A5 1.91696 -0.00000 0.00002 -0.00002 0.00000 1.91697 A6 2.11062 -0.00000 -0.00002 0.00000 -0.00002 2.11060 A7 2.24781 0.00000 0.00001 0.00003 0.00004 2.24784 A8 1.95510 0.00000 0.00000 0.00001 0.00002 1.95512 A9 2.01091 0.00000 0.00002 0.00000 0.00002 2.01093 A10 2.15097 -0.00000 0.00001 -0.00000 0.00000 2.15097 A11 2.12127 -0.00000 -0.00002 0.00000 -0.00002 2.12125 A12 1.92478 0.00000 -0.00001 0.00002 0.00001 1.92479 A13 2.21986 0.00000 -0.00002 0.00001 -0.00002 2.21985 A14 2.13854 -0.00000 0.00004 -0.00003 0.00001 2.13855 A15 1.92927 0.00000 -0.00001 0.00002 0.00000 1.92927 A16 1.88109 -0.00000 0.00002 -0.00001 0.00001 1.88110 A17 1.91696 0.00000 -0.00000 -0.00000 -0.00000 1.91696 A18 1.92891 0.00000 -0.00003 0.00003 -0.00000 1.92891 A19 1.89015 -0.00000 -0.00001 -0.00002 -0.00003 1.89011 A20 1.91766 -0.00000 0.00004 -0.00002 0.00002 1.91768 A21 1.82806 -0.00001 -0.00001 -0.00002 -0.00003 1.82802 A22 1.95626 -0.00000 0.00000 -0.00005 -0.00005 1.95621 A23 1.95929 0.00001 0.00005 0.00001 0.00006 1.95936 A24 1.90600 0.00001 -0.00005 0.00008 0.00003 1.90603 A25 1.93765 0.00001 -0.00001 0.00007 0.00006 1.93771 A26 1.87682 -0.00001 0.00002 -0.00008 -0.00007 1.87675 A27 2.08498 -0.00001 -0.00005 -0.00001 -0.00006 2.08492 A28 2.12810 0.00002 0.00000 0.00004 0.00004 2.12814 A29 2.06542 -0.00001 0.00003 -0.00002 0.00001 2.06543 A30 2.07180 0.00001 -0.00003 0.00002 -0.00001 2.07178 A31 2.13395 -0.00001 -0.00003 -0.00001 -0.00004 2.13391 A32 2.07583 -0.00000 0.00006 -0.00001 0.00005 2.07588 A33 2.06512 0.00000 0.00002 -0.00001 0.00001 2.06513 A34 2.09044 0.00001 -0.00004 0.00002 -0.00003 2.09041 A35 2.12687 -0.00001 0.00003 -0.00002 0.00001 2.12688 A36 2.07854 0.00000 -0.00002 0.00000 -0.00001 2.07853 A37 2.06133 -0.00000 0.00002 -0.00002 0.00000 2.06133 A38 2.14253 0.00000 -0.00000 0.00001 0.00001 2.14254 A39 2.07418 0.00000 0.00002 -0.00000 0.00002 2.07420 A40 2.04724 0.00001 0.00002 0.00001 0.00003 2.04727 A41 2.08893 -0.00001 -0.00001 -0.00001 -0.00002 2.08891 A42 2.14593 0.00000 -0.00002 0.00001 -0.00000 2.14593 A43 2.22084 0.00001 -0.00006 0.00005 -0.00002 2.22082 A44 2.04760 -0.00001 0.00001 -0.00003 -0.00002 2.04757 A45 2.01472 0.00000 0.00005 -0.00001 0.00004 2.01475 A46 1.96847 -0.00000 0.00000 -0.00001 -0.00001 1.96847 A47 2.19502 0.00000 -0.00004 0.00002 -0.00002 2.19500 A48 2.11820 0.00000 0.00003 -0.00001 0.00002 2.11822 A49 1.95197 0.00000 -0.00002 0.00002 -0.00000 1.95197 A50 2.10173 -0.00000 -0.00001 -0.00001 -0.00002 2.10171 A51 2.22937 -0.00000 0.00004 -0.00001 0.00003 2.22940 A52 1.99831 -0.00000 0.00001 -0.00001 -0.00000 1.99831 A53 2.09975 0.00000 -0.00001 0.00000 -0.00001 2.09974 A54 2.18504 0.00000 0.00000 0.00001 0.00001 2.18505 A55 2.12068 0.00000 0.00003 0.00001 0.00004 2.12072 A56 2.07897 -0.00000 -0.00001 -0.00000 -0.00002 2.07895 A57 2.08353 -0.00000 -0.00002 -0.00000 -0.00002 2.08351 A58 2.10348 0.00000 0.00001 -0.00000 0.00001 2.10349 A59 2.10826 0.00000 0.00001 0.00001 0.00002 2.10828 A60 2.07138 -0.00000 -0.00002 -0.00001 -0.00003 2.07135 A61 2.08754 -0.00000 0.00001 0.00000 0.00001 2.08755 A62 2.10130 -0.00000 0.00001 -0.00000 0.00000 2.10130 A63 2.09434 0.00000 -0.00001 0.00000 -0.00001 2.09433 A64 2.10059 -0.00000 -0.00002 0.00000 -0.00002 2.10057 A65 2.09070 -0.00000 0.00001 -0.00000 0.00001 2.09070 A66 2.09190 0.00000 0.00001 0.00000 0.00001 2.09191 A67 2.08663 -0.00000 0.00001 -0.00001 0.00001 2.08664 A68 2.09380 0.00000 -0.00001 0.00001 -0.00001 2.09379 A69 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10459 0.00000 0.00001 0.00001 0.00001 2.10460 A71 2.07951 -0.00000 -0.00002 0.00000 -0.00002 2.07950 A72 2.09908 -0.00000 0.00001 -0.00001 0.00000 2.09908 A73 3.14187 -0.00000 0.00000 -0.00001 -0.00000 3.14186 A74 3.14160 -0.00001 -0.00008 -0.00007 -0.00015 3.14145 D1 -0.00835 -0.00000 0.00001 0.00001 0.00002 -0.00834 D2 3.07479 -0.00000 -0.00006 0.00002 -0.00004 3.07475 D3 0.00138 0.00000 -0.00001 -0.00001 -0.00002 0.00137 D4 3.12818 0.00000 0.00011 0.00001 0.00012 3.12830 D5 -2.88461 0.00000 -0.00090 0.00036 -0.00054 -2.88515 D6 -0.82017 0.00001 -0.00097 0.00042 -0.00055 -0.82071 D7 1.29442 -0.00000 -0.00091 0.00028 -0.00062 1.29379 D8 0.00331 0.00000 -0.00021 0.00019 -0.00002 0.00330 D9 3.13554 0.00000 -0.00000 0.00003 0.00003 3.13557 D10 -0.01070 -0.00000 0.00015 -0.00014 0.00001 -0.01069 D11 3.13059 -0.00000 0.00002 -0.00004 -0.00002 3.13057 D12 -0.01169 -0.00000 -0.00007 0.00006 -0.00001 -0.01170 D13 -3.03068 -0.00000 -0.00019 -0.00003 -0.00022 -3.03090 D14 0.00517 0.00000 0.00018 -0.00016 0.00002 0.00519 D15 -3.12723 -0.00000 -0.00002 0.00000 -0.00002 -3.12726 D16 0.01484 0.00000 -0.00005 0.00006 0.00001 0.01485 D17 -3.12646 0.00000 0.00006 -0.00004 0.00003 -3.12643 D18 3.02144 0.00000 0.00008 0.00015 0.00022 3.02166 D19 -0.11986 0.00000 0.00019 0.00006 0.00025 -0.11961 D20 1.75533 0.00000 -0.00003 0.00010 0.00007 1.75541 D21 -0.35438 0.00000 0.00001 0.00006 0.00007 -0.35432 D22 -2.44320 0.00000 -0.00005 0.00009 0.00004 -2.44317 D23 -1.23813 0.00000 -0.00017 0.00000 -0.00017 -1.23830 D24 2.93534 -0.00000 -0.00013 -0.00004 -0.00017 2.93517 D25 0.84652 -0.00000 -0.00020 -0.00001 -0.00021 0.84632 D26 0.01324 0.00000 -0.00001 0.00000 -0.00001 0.01323 D27 -3.07281 0.00000 0.00006 -0.00001 0.00004 -3.07277 D28 -0.01239 -0.00000 0.00001 -0.00001 -0.00000 -0.01239 D29 -3.14095 -0.00000 -0.00006 -0.00001 -0.00007 -3.14102 D30 1.20726 -0.00000 -0.00009 0.00005 -0.00004 1.20722 D31 -0.89100 0.00000 -0.00006 0.00008 0.00002 -0.89098 D32 -2.95746 0.00000 -0.00004 0.00009 0.00005 -2.95741 D33 -2.99491 -0.00000 -0.00009 0.00007 -0.00002 -2.99494 D34 1.19001 0.00000 -0.00006 0.00010 0.00004 1.19005 D35 -0.87645 0.00000 -0.00004 0.00011 0.00006 -0.87638 D36 -0.89351 -0.00000 -0.00007 0.00005 -0.00002 -0.89353 D37 -2.99177 -0.00000 -0.00004 0.00008 0.00004 -2.99173 D38 1.22496 0.00000 -0.00002 0.00009 0.00007 1.22503 D39 -0.08578 0.00000 0.00002 0.00008 0.00010 -0.08568 D40 -3.12176 0.00000 0.00013 -0.00001 0.00011 -3.12164 D41 1.93184 -0.00001 -0.00003 0.00008 0.00005 1.93189 D42 -1.10413 -0.00001 0.00008 -0.00002 0.00006 -1.10407 D43 -2.24724 0.00001 -0.00006 0.00016 0.00010 -2.24714 D44 0.99997 0.00001 0.00005 0.00006 0.00011 1.00008 D45 0.14766 0.00000 0.00027 -0.00007 0.00020 0.14786 D46 -3.00386 0.00000 0.00025 -0.00004 0.00021 -3.00366 D47 -1.89190 0.00000 0.00026 -0.00010 0.00016 -1.89174 D48 1.23976 0.00001 0.00024 -0.00007 0.00017 1.23993 D49 2.30727 -0.00001 0.00031 -0.00018 0.00013 2.30740 D50 -0.84425 -0.00001 0.00030 -0.00016 0.00014 -0.84411 D51 -3.06599 -0.00000 0.00014 -0.00004 0.00009 -3.06590 D52 0.01389 0.00000 0.00005 -0.00001 0.00004 0.01393 D53 -0.02623 0.00000 0.00003 0.00005 0.00008 -0.02614 D54 3.05365 0.00000 -0.00005 0.00009 0.00004 3.05369 D55 0.01704 -0.00000 -0.00013 -0.00002 -0.00015 0.01689 D56 3.10839 0.00000 -0.00028 0.00012 -0.00016 3.10823 D57 -3.02007 -0.00000 -0.00002 -0.00012 -0.00014 -3.02021 D58 0.07128 -0.00000 -0.00017 0.00003 -0.00014 0.07113 D59 3.13617 0.00000 0.00004 0.00005 0.00009 3.13625 D60 -0.04747 -0.00000 0.00011 -0.00010 0.00001 -0.04746 D61 0.05420 0.00000 0.00012 0.00002 0.00014 0.05434 D62 -3.12944 -0.00000 0.00019 -0.00013 0.00006 -3.12938 D63 -3.10515 -0.00000 -0.00004 -0.00009 -0.00013 -3.10527 D64 0.07791 -0.00000 -0.00011 -0.00000 -0.00011 0.07780 D65 0.07909 0.00000 -0.00011 0.00006 -0.00005 0.07904 D66 -3.02104 0.00000 -0.00019 0.00015 -0.00003 -3.02108 D67 -0.03469 -0.00000 -0.00002 0.00002 -0.00001 -0.03470 D68 3.06341 -0.00000 0.00005 -0.00008 -0.00002 3.06339 D69 3.05000 0.00000 0.00002 0.00008 0.00010 3.05010 D70 -0.04019 -0.00000 0.00017 -0.00006 0.00011 -0.04009 D71 0.06111 0.00000 0.00006 0.00008 0.00014 0.06125 D72 3.13958 0.00000 -0.00001 0.00009 0.00008 3.13966 D73 -3.07071 0.00000 0.00008 0.00005 0.00013 -3.07058 D74 0.00776 0.00000 0.00001 0.00006 0.00007 0.00783 D75 0.00592 -0.00000 0.00000 0.00001 0.00001 0.00593 D76 3.13375 0.00000 0.00007 0.00002 0.00009 3.13383 D77 -3.11954 -0.00000 -0.00012 -0.00001 -0.00013 -3.11967 D78 0.00829 0.00000 -0.00005 -0.00001 -0.00006 0.00823 D79 -2.98519 -0.00001 -0.00113 -0.00029 -0.00142 -2.98661 D80 0.15339 -0.00001 -0.00112 -0.00028 -0.00140 0.15199 D81 0.17091 -0.00001 -0.00120 -0.00029 -0.00150 0.16941 D82 -2.97369 -0.00001 -0.00119 -0.00029 -0.00148 -2.97517 D83 -3.14037 -0.00000 -0.00002 -0.00000 -0.00002 -3.14039 D84 0.01366 -0.00000 -0.00010 -0.00003 -0.00013 0.01353 D85 0.00425 -0.00000 -0.00003 -0.00001 -0.00004 0.00421 D86 -3.12491 -0.00000 -0.00011 -0.00004 -0.00014 -3.12506 D87 3.14042 0.00000 0.00002 0.00001 0.00003 3.14045 D88 0.00113 0.00000 -0.00001 0.00000 -0.00001 0.00112 D89 -0.00412 0.00000 0.00003 0.00001 0.00004 -0.00407 D90 3.13978 0.00000 -0.00000 0.00001 0.00001 3.13979 D91 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D92 -3.13900 -0.00000 -0.00002 -0.00001 -0.00002 -3.13902 D93 3.12791 0.00000 0.00008 0.00003 0.00011 3.12802 D94 -0.00958 0.00000 0.00006 0.00002 0.00008 -0.00950 D95 -0.00142 0.00000 0.00002 0.00001 0.00003 -0.00139 D96 -3.14120 0.00000 0.00001 0.00001 0.00002 -3.14118 D97 3.13610 0.00000 0.00004 0.00001 0.00005 3.13615 D98 -0.00369 0.00000 0.00003 0.00001 0.00005 -0.00364 D99 0.00155 -0.00000 -0.00002 -0.00001 -0.00002 0.00152 D100 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D101 3.14133 -0.00000 -0.00001 -0.00001 -0.00002 3.14132 D102 -0.00201 -0.00000 0.00001 -0.00000 0.00000 -0.00200 D103 0.00124 0.00000 -0.00001 -0.00001 -0.00001 0.00123 D104 3.14051 0.00000 0.00002 -0.00000 0.00002 3.14053 D105 -3.13859 -0.00000 -0.00002 -0.00001 -0.00003 -3.13863 D106 0.00067 -0.00000 0.00001 -0.00001 -0.00000 0.00067 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004447 0.000006 NO RMS Displacement 0.000749 0.000004 NO Predicted change in Energy=-2.544248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172496 5.338114 7.759496 2 9 0 -0.060238 7.411884 1.226613 3 9 0 2.947320 10.138812 4.859480 4 8 0 2.655015 5.910642 5.073768 5 1 0 1.706154 5.735416 5.007949 6 7 0 4.862713 6.183455 1.584066 7 7 0 4.828539 8.201831 2.606562 8 7 0 4.670875 7.207631 3.508398 9 7 0 1.848507 7.719299 8.777861 10 7 0 -0.029570 9.142604 16.001877 11 6 0 4.942681 7.535874 1.472251 12 6 0 4.682833 6.016302 2.881660 13 6 0 4.372027 7.498806 4.885432 14 6 0 2.860207 7.303214 5.166996 15 6 0 2.034010 8.090275 4.103240 16 6 0 1.298858 7.386637 3.146053 17 6 0 0.643097 8.100279 2.151735 18 6 0 0.653628 9.497517 2.117326 19 6 0 1.414726 10.188596 3.046440 20 6 0 2.101369 9.479892 3.996745 21 6 0 2.495714 7.834692 6.495593 22 6 0 2.159945 7.110194 7.622099 23 6 0 1.767494 5.495078 9.386086 24 6 0 1.636957 6.843134 9.765011 25 6 0 1.282858 7.313891 11.110839 26 6 0 1.235050 6.437987 12.204440 27 6 0 0.896875 6.904240 13.465976 28 6 0 0.602787 8.262919 13.646324 29 6 0 0.650887 9.148873 12.559890 30 6 0 0.989802 8.672210 11.303735 31 6 0 0.254152 8.747890 14.945408 32 1 0 5.097403 8.044787 0.530555 33 1 0 4.558518 5.082031 3.408210 34 1 0 1.269342 6.303765 3.120504 35 1 0 0.026160 9.998059 1.378818 36 1 0 2.495562 8.912530 6.617660 37 1 0 1.625724 4.616941 10.002751 38 1 0 1.472237 5.386164 12.084416 39 1 0 0.862824 6.225109 14.311242 40 1 0 0.421882 10.199245 12.706601 41 1 0 1.029566 9.346854 10.455400 42 1 0 4.665739 8.528080 5.078554 43 1 0 4.932271 6.824248 5.536938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208618 0.000000 3 F 5.661903 5.447867 0.000000 4 O 2.788144 4.942360 4.243675 0.000000 5 H 2.818924 4.497687 4.577383 0.967147 0.000000 6 N 6.788800 5.086478 5.481050 4.138402 4.678416 7 N 6.465924 5.140857 3.516606 4.007600 4.647489 8 N 5.273408 5.256585 3.658946 2.862910 3.633957 9 N 2.609996 7.794815 4.734463 4.200238 4.262428 10 N 9.341310 14.876315 11.576153 11.707952 11.639936 11 C 7.213426 5.010479 4.714878 4.565711 5.120343 12 C 5.527660 5.213784 4.890692 2.988068 3.668872 13 C 4.215064 5.747998 3.000016 2.346458 3.198661 14 C 3.324999 4.905856 2.853554 1.410692 1.953235 15 C 4.578403 3.622302 2.366967 2.465436 2.543885 16 C 5.122846 2.352026 3.636994 2.780973 2.521722 17 C 6.435495 1.350710 4.098407 4.169004 3.857541 18 C 7.172286 2.377570 3.632037 5.060808 4.859725 19 C 6.805460 3.632826 2.374538 4.893799 4.874758 20 C 5.596221 4.077110 1.376270 3.769092 3.898697 21 C 2.816882 5.871439 2.861779 2.397693 2.691366 22 C 1.777443 6.776612 4.174272 2.859722 2.988264 23 C 1.683586 8.578563 6.591390 4.422271 4.385158 24 C 2.563977 8.724001 6.053329 4.890169 4.884820 25 C 3.990821 9.975542 7.059044 6.348083 6.317913 26 C 4.673977 11.096798 8.400977 7.289779 7.246035 27 C 6.053419 12.287220 9.420115 8.631770 8.576672 28 C 6.758196 12.466478 9.285711 9.123243 9.067922 29 C 6.315138 11.487645 8.096290 8.399089 8.354465 30 C 5.007653 10.209769 6.892838 7.015103 6.983898 31 C 8.181929 13.787280 10.531561 10.548147 10.485056 32 H 8.254620 5.242740 5.267579 5.582170 6.072959 33 H 4.969142 5.614310 5.502107 2.661579 3.334975 34 H 4.823734 2.565645 4.532905 2.426906 2.018978 35 H 8.187484 2.592091 4.546206 6.104958 5.844921 36 H 3.766247 6.152027 2.190673 3.379402 3.648066 37 H 2.418934 9.363480 7.661000 5.198844 5.119131 38 H 4.381507 11.150959 8.772869 7.129041 7.088940 39 H 6.739984 13.170725 10.440211 9.414976 9.354264 40 H 7.153258 11.823364 8.243713 9.035438 8.991350 41 H 4.964291 9.492222 5.968191 6.588748 6.570767 42 H 4.855883 6.198242 2.365464 3.300608 4.069779 43 H 3.842489 6.621885 3.922412 2.497018 3.445754 6 7 8 9 10 6 N 0.000000 7 N 2.262854 0.000000 8 N 2.188331 1.351518 0.000000 9 N 7.949524 6.870107 5.999567 0.000000 10 N 15.510134 14.280082 13.487969 7.598643 0.000000 11 C 1.359387 1.320299 2.080268 7.935962 15.440689 12 C 1.320623 2.207588 1.346183 6.760088 14.287078 13 C 3.587470 2.428148 1.438859 4.644111 12.068615 14 C 4.254560 3.352263 2.457357 3.772931 11.363485 15 C 4.240727 3.172047 2.843582 4.692985 12.122017 16 C 4.072900 3.662546 3.396150 5.668337 13.043019 17 C 4.669220 4.211306 4.342850 6.745643 13.905586 18 C 5.383658 4.398640 4.828761 6.996608 13.905879 19 C 5.483458 3.974273 4.438700 6.255779 13.077592 20 C 4.930775 3.317153 3.464681 5.101245 12.197453 21 C 5.696698 4.549883 3.748048 2.375066 9.922556 22 C 6.679943 5.785212 4.820456 1.343052 8.896367 23 C 8.421743 7.915710 6.775668 2.307306 7.765473 24 C 8.818647 7.954600 6.962954 1.336744 6.852982 25 C 10.239758 9.256513 8.323885 2.434564 5.384135 26 C 11.225732 10.399211 9.381812 3.709385 4.830604 27 C 12.546999 11.621902 10.653098 4.852664 3.507045 28 C 12.960293 11.821043 10.974539 5.054629 2.592750 29 C 12.124434 10.835978 10.092484 4.216838 3.508608 30 C 10.754780 9.518297 8.744287 2.832923 4.830417 31 C 14.364561 13.170814 12.356579 6.452798 1.162937 32 H 2.151632 2.099228 3.122548 8.870137 16.335632 33 H 2.152480 3.232446 2.130925 6.567534 14.004972 34 H 3.909914 4.066285 3.540884 5.860448 13.254280 35 H 6.163245 5.272251 5.821940 7.953586 14.648165 36 H 6.195831 4.694335 4.160069 2.551264 9.720738 37 H 9.154579 8.821172 7.626352 3.342845 7.694877 38 H 11.062926 10.441382 9.332583 4.064284 5.631409 39 H 13.340984 12.515346 11.496436 5.815710 3.488035 40 H 12.631640 11.199066 10.564593 4.860081 3.489862 41 H 10.168612 8.794745 8.129959 2.476638 5.650389 42 H 4.212779 2.498738 2.051585 4.719724 11.905568 43 H 4.005078 3.239692 2.080934 4.562269 11.811417 11 12 13 14 15 11 C 0.000000 12 C 2.088792 0.000000 13 C 3.460755 2.511876 0.000000 14 C 4.247584 3.193881 1.550205 0.000000 15 C 3.961039 3.579091 2.535347 1.560014 0.000000 16 C 4.012646 3.660466 3.533043 2.555188 1.397056 17 C 4.389381 4.603826 4.662594 3.826576 2.396479 18 C 4.760267 5.379364 5.048144 4.357115 2.798150 19 C 4.686307 5.302425 4.400283 3.861554 2.429668 20 C 4.269113 4.461371 3.141713 2.585199 1.395319 21 C 5.595615 4.598973 2.495193 1.476650 2.449866 22 C 6.763538 5.480267 3.540292 2.560303 3.654967 23 C 8.767864 7.146918 5.572648 4.718485 5.891905 24 C 8.954193 7.572420 5.632123 4.780142 5.811081 25 C 10.312418 8.997942 6.952183 6.149586 7.090377 26 C 11.407531 9.948832 8.033295 7.274295 8.306493 27 C 12.673474 11.276066 9.276633 8.537384 9.505818 28 C 12.944934 11.729111 9.567876 8.827002 9.651354 29 C 11.998208 10.942474 8.687169 7.933627 8.634152 30 C 10.657138 9.572025 7.349212 6.559887 7.299050 31 C 14.317027 13.138068 10.941674 10.222326 11.006950 32 H 1.081538 3.132780 4.448509 5.201113 4.706435 33 H 3.149105 1.079617 2.838621 3.303217 3.988201 34 H 4.210492 3.433890 3.764272 2.778107 2.177638 35 H 5.499388 6.308528 6.117939 5.444659 3.885045 36 H 5.861638 5.208645 2.918963 2.197109 2.685412 37 H 9.606862 7.874901 6.483384 5.667851 6.858205 38 H 11.370280 9.767073 8.043469 7.311103 8.445529 39 H 13.535251 12.052860 10.138180 9.421734 10.442884 40 H 12.399266 11.497051 9.168789 8.436709 9.003584 41 H 9.964391 9.044362 6.753655 5.957761 6.552696 42 H 3.750546 3.337014 1.087643 2.183590 2.840583 43 H 4.126524 2.786664 1.092411 2.158638 3.472497 16 17 18 19 20 16 C 0.000000 17 C 1.388515 0.000000 18 C 2.435245 1.397702 0.000000 19 C 2.806123 2.399370 1.385682 0.000000 20 C 2.397795 2.726527 2.372442 1.369970 0.000000 21 C 3.585058 4.729886 5.032643 4.313473 3.017687 22 C 4.566496 5.762462 6.186343 5.564940 4.331523 23 C 6.537250 7.770918 8.372282 7.895864 6.710829 24 C 6.649836 7.780112 8.154740 7.508708 6.359330 25 C 7.965135 9.016276 9.276176 8.562467 7.481435 26 C 9.108150 10.206395 10.556925 9.897894 8.796020 27 C 10.339010 11.380112 11.643716 10.937179 9.886918 28 C 10.559738 11.495809 11.595025 10.803934 9.840790 29 C 9.599254 10.460846 10.448384 9.600531 8.691429 30 C 8.264139 9.176405 9.229532 8.406123 7.435055 31 C 11.923473 12.815957 12.856175 12.041927 11.127501 32 H 4.658641 4.740480 4.937146 4.948506 4.801065 33 H 4.000664 5.100889 6.034158 6.007604 5.071996 34 H 1.083575 2.134984 3.403752 3.888256 3.398213 35 H 3.400354 2.139996 1.090712 2.178391 3.380611 36 H 3.976494 4.902638 4.897749 3.943369 2.710440 37 H 7.402187 8.645094 9.324427 8.915050 7.742522 38 H 9.161129 10.330151 10.812781 10.234826 9.086520 39 H 11.233910 12.305208 12.627115 11.954480 10.886527 40 H 10.004196 10.763818 10.615031 9.711054 8.899424 41 H 7.572419 8.405602 8.347905 7.466563 6.548335 42 H 4.046399 4.993088 5.079933 4.178024 2.941472 43 H 4.385694 5.611138 6.094827 5.467590 4.175961 21 22 23 24 25 21 C 0.000000 22 C 1.380816 0.000000 23 C 3.789334 2.423689 0.000000 24 C 3.522747 2.221916 1.406371 0.000000 25 C 4.800286 3.603066 2.552984 1.469099 0.000000 26 C 6.010906 4.722832 3.019221 2.505291 1.401947 27 C 7.211676 5.982363 4.403319 3.774731 2.421460 28 C 7.409419 6.328096 5.212208 4.260268 2.791385 29 C 6.473496 5.551149 4.966897 3.755012 2.422044 30 C 5.107586 4.166962 3.791615 2.476287 1.402897 31 C 8.789648 7.742413 6.616423 5.690058 4.221198 32 H 6.511115 7.732537 9.798457 9.934478 11.270643 33 H 4.622147 5.255802 6.610252 7.214287 8.662658 34 H 3.903709 4.659169 6.337164 6.676491 8.053942 35 H 6.079493 7.202178 9.350157 9.103651 10.173312 36 H 1.084728 2.090443 4.457942 3.863344 4.920870 37 H 4.838488 3.488439 1.082358 2.238880 2.935806 38 H 6.186900 4.832959 2.716619 2.743999 2.167913 39 H 8.145027 6.870992 5.060488 4.652897 3.406531 40 H 6.961933 6.198005 5.913178 4.625239 3.407786 41 H 4.485119 3.782592 4.064990 2.667241 2.150975 42 H 2.682871 3.841747 6.012799 5.828846 7.021866 43 H 2.806569 3.480726 5.157368 5.360603 6.680295 26 27 28 29 30 26 C 0.000000 27 C 1.386805 0.000000 28 C 2.410220 1.401793 0.000000 29 C 2.795799 2.433080 1.402699 0.000000 30 C 2.421398 2.794574 2.409361 1.385640 0.000000 31 C 3.716278 2.449665 1.429813 2.451302 3.716005 32 H 12.400774 13.648092 13.866238 12.872274 11.546751 33 H 9.500407 10.857566 11.427372 10.749979 9.378936 34 H 9.084992 10.369575 10.727323 9.878215 8.523669 35 H 11.459914 12.507168 12.403020 11.230662 10.059347 36 H 6.238940 7.313581 7.307989 6.226459 4.927917 37 H 2.883795 4.213892 5.255015 5.294117 4.306061 38 H 1.084895 2.131738 3.386919 3.880550 3.411789 39 H 2.149996 1.084829 2.159261 3.414754 3.879372 40 H 3.880782 3.414576 2.159898 1.085011 2.149978 41 H 3.400422 3.879116 3.396917 2.147434 1.084619 42 H 8.180242 9.337561 9.486019 8.513214 7.230917 43 H 7.633756 8.897217 9.304641 8.547280 7.225923 31 32 33 34 35 31 C 0.000000 32 H 15.222991 0.000000 33 H 12.848076 4.165239 0.000000 34 H 12.117455 4.938932 3.520523 0.000000 35 H 13.625978 5.500212 6.987706 4.269284 0.000000 36 H 8.625684 6.676482 5.406393 4.532038 5.892519 37 H 6.586032 10.654820 7.232258 7.094907 10.290154 38 H 4.579325 12.397654 9.213804 9.013038 11.746086 39 H 2.671531 14.531010 11.568963 11.198395 13.497509 40 H 2.673354 13.219618 11.391125 10.382013 11.336478 41 H 4.595672 10.804871 8.961312 7.944720 9.155066 42 H 10.810422 4.593932 3.831031 4.507444 6.113476 43 H 10.681971 5.155663 2.776058 4.418948 7.171679 36 37 38 39 40 36 H 0.000000 37 H 5.537829 0.000000 38 H 6.585429 2.224543 0.000000 39 H 8.311394 4.661686 2.456414 0.000000 40 H 6.559801 6.318399 4.965492 4.308487 0.000000 41 H 4.131105 4.788776 4.305429 4.963931 2.482692 42 H 2.688181 6.984727 8.315780 10.247359 8.887644 43 H 3.386212 5.979042 7.543831 9.690603 9.118020 41 42 43 41 H 0.000000 42 H 6.542371 0.000000 43 H 6.766529 1.784432 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3403052 0.0577803 0.0549233 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1275739023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0827964309 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.001287 -0.000656 0.000328 Rot= 1.000000 0.000010 -0.000004 -0.000048 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2877 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3182 1053. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147246 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006592 -0.000012088 0.000010232 2 9 0.000004052 -0.000001526 0.000000436 3 9 0.000007733 0.000002652 0.000005085 4 8 -0.000013990 -0.000026045 0.000010099 5 1 0.000013941 0.000002428 -0.000008412 6 7 0.000002909 0.000001787 -0.000004270 7 7 0.000006231 -0.000008066 -0.000006381 8 7 -0.000006178 -0.000009018 -0.000000391 9 7 -0.000000761 0.000000865 -0.000016300 10 7 0.000000331 0.000002194 0.000006755 11 6 -0.000001881 0.000013545 -0.000009999 12 6 -0.000000373 0.000000546 0.000009755 13 6 -0.000013134 -0.000006573 0.000005878 14 6 0.000016249 0.000038638 -0.000007461 15 6 0.000001760 -0.000024567 0.000017418 16 6 0.000006663 0.000019062 0.000000909 17 6 -0.000010992 -0.000011836 -0.000011409 18 6 0.000004761 0.000010963 0.000006011 19 6 0.000008487 -0.000001407 0.000011202 20 6 -0.000014196 0.000010476 -0.000019133 21 6 -0.000004367 -0.000006376 -0.000005275 22 6 -0.000000780 0.000015132 0.000003989 23 6 0.000011270 0.000007190 -0.000012519 24 6 -0.000009310 -0.000010108 0.000016597 25 6 0.000000145 0.000001175 0.000001132 26 6 -0.000000561 -0.000004429 -0.000008403 27 6 -0.000001820 0.000000955 0.000008998 28 6 0.000001062 -0.000002080 0.000002634 29 6 -0.000001703 0.000006743 0.000000739 30 6 0.000005884 -0.000003269 -0.000000321 31 6 -0.000000686 -0.000005253 -0.000010198 32 1 0.000000461 0.000000025 -0.000000968 33 1 -0.000001004 0.000003615 0.000003607 34 1 -0.000003998 -0.000000427 0.000000666 35 1 -0.000001989 -0.000002623 0.000000331 36 1 0.000002310 0.000000727 -0.000000847 37 1 0.000000381 -0.000001242 -0.000000908 38 1 -0.000004098 0.000001394 0.000002266 39 1 -0.000000394 -0.000000032 -0.000002497 40 1 0.000001321 -0.000002241 -0.000000811 41 1 -0.000000559 0.000000115 0.000001117 42 1 0.000004123 -0.000003539 -0.000001909 43 1 -0.000000707 0.000002520 0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038638 RMS 0.000008434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023501 RMS 0.000004238 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.58D-08 DEPred=-2.54D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.22D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00445 0.00513 0.01020 0.01229 Eigenvalues --- 0.01314 0.01531 0.01568 0.01702 0.01793 Eigenvalues --- 0.01813 0.01844 0.01955 0.02021 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02136 0.02165 Eigenvalues --- 0.02166 0.02179 0.02195 0.02200 0.02219 Eigenvalues --- 0.02295 0.02303 0.02367 0.02413 0.02465 Eigenvalues --- 0.02507 0.02532 0.02566 0.03539 0.05441 Eigenvalues --- 0.05523 0.05960 0.06301 0.07161 0.07395 Eigenvalues --- 0.07888 0.08457 0.09324 0.11951 0.12873 Eigenvalues --- 0.15588 0.15790 0.15946 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16039 0.16084 0.16140 Eigenvalues --- 0.16232 0.16561 0.19972 0.22050 0.22602 Eigenvalues --- 0.22739 0.23013 0.23678 0.23736 0.23986 Eigenvalues --- 0.24146 0.24265 0.24812 0.24996 0.25058 Eigenvalues --- 0.25096 0.25210 0.25699 0.25895 0.26458 Eigenvalues --- 0.27165 0.29048 0.32650 0.33553 0.34385 Eigenvalues --- 0.34758 0.34906 0.35097 0.35269 0.35306 Eigenvalues --- 0.35330 0.35381 0.35425 0.35622 0.35734 Eigenvalues --- 0.35860 0.35995 0.36479 0.36871 0.39883 Eigenvalues --- 0.40638 0.41133 0.41586 0.42314 0.42393 Eigenvalues --- 0.43268 0.44464 0.45192 0.45568 0.45762 Eigenvalues --- 0.46396 0.46511 0.47018 0.47388 0.48360 Eigenvalues --- 0.49020 0.49960 0.51617 0.52276 0.53537 Eigenvalues --- 0.54005 0.54470 0.55289 0.56212 0.57503 Eigenvalues --- 0.60715 0.74945 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.21868355D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61521 -1.61521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142413 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35888 0.00001 0.00005 0.00001 0.00006 3.35894 R2 3.18152 -0.00001 0.00005 -0.00003 0.00002 3.18154 R3 2.55247 -0.00000 -0.00000 -0.00000 -0.00000 2.55247 R4 2.60077 0.00001 0.00007 -0.00000 0.00007 2.60084 R5 1.82764 -0.00001 0.00001 -0.00002 -0.00001 1.82764 R6 2.66582 0.00002 -0.00002 0.00004 0.00002 2.66584 R7 2.56887 0.00000 -0.00001 0.00001 -0.00000 2.56887 R8 2.49562 0.00001 -0.00004 0.00002 -0.00003 2.49559 R9 2.55400 0.00001 -0.00003 0.00002 -0.00001 2.55399 R10 2.49500 -0.00000 0.00001 -0.00001 0.00000 2.49501 R11 2.54392 -0.00001 0.00003 -0.00002 0.00001 2.54393 R12 2.71905 0.00001 -0.00002 0.00001 -0.00001 2.71904 R13 2.53800 -0.00000 -0.00004 0.00000 -0.00004 2.53796 R14 2.52608 0.00001 -0.00000 0.00002 0.00001 2.52609 R15 2.19763 0.00001 0.00000 0.00000 0.00000 2.19764 R16 2.04381 0.00000 -0.00001 0.00000 -0.00000 2.04381 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92946 -0.00001 -0.00002 -0.00003 -0.00005 2.92941 R19 2.05535 -0.00000 -0.00001 -0.00000 -0.00001 2.05534 R20 2.06436 -0.00000 -0.00000 0.00000 -0.00000 2.06436 R21 2.94800 -0.00001 0.00010 -0.00005 0.00005 2.94805 R22 2.79046 -0.00000 0.00007 -0.00002 0.00005 2.79051 R23 2.64005 -0.00000 0.00002 -0.00000 0.00001 2.64007 R24 2.63677 0.00001 -0.00003 0.00002 -0.00001 2.63676 R25 2.62391 -0.00000 -0.00002 0.00001 -0.00002 2.62390 R26 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R27 2.64127 0.00001 0.00002 -0.00000 0.00002 2.64130 R28 2.61856 0.00000 -0.00002 0.00001 -0.00001 2.61855 R29 2.06115 -0.00000 -0.00001 0.00000 -0.00001 2.06114 R30 2.58887 -0.00001 -0.00002 -0.00001 -0.00003 2.58884 R31 2.60936 0.00000 0.00002 -0.00001 0.00002 2.60938 R32 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04983 R33 2.65766 -0.00000 -0.00002 0.00001 -0.00002 2.65764 R34 2.04536 0.00000 -0.00001 0.00000 -0.00001 2.04535 R35 2.77619 0.00000 0.00004 -0.00001 0.00003 2.77623 R36 2.64930 0.00000 0.00001 -0.00000 0.00001 2.64930 R37 2.65109 -0.00000 0.00002 -0.00001 0.00002 2.65111 R38 2.62068 0.00001 -0.00002 0.00001 -0.00001 2.62067 R39 2.05015 -0.00000 -0.00000 -0.00000 -0.00001 2.05015 R40 2.64900 -0.00000 0.00001 -0.00001 0.00001 2.64901 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70195 -0.00000 -0.00002 0.00000 -0.00002 2.70194 R44 2.61848 0.00000 -0.00002 0.00000 -0.00001 2.61847 R45 2.05037 -0.00000 0.00000 -0.00000 0.00000 2.05037 R46 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 A1 1.55083 0.00000 -0.00001 0.00000 -0.00001 1.55082 A2 1.90292 0.00000 0.00003 -0.00002 0.00001 1.90293 A3 1.78724 0.00000 -0.00003 0.00003 0.00000 1.78724 A4 1.78474 0.00001 -0.00003 0.00002 -0.00001 1.78473 A5 1.91697 -0.00000 0.00001 0.00001 0.00001 1.91698 A6 2.11060 0.00000 -0.00002 0.00001 -0.00002 2.11059 A7 2.24784 -0.00000 0.00006 -0.00002 0.00004 2.24789 A8 1.95512 0.00000 0.00003 0.00001 0.00004 1.95515 A9 2.01093 -0.00001 0.00004 -0.00003 0.00001 2.01094 A10 2.15097 0.00000 0.00000 0.00001 0.00001 2.15098 A11 2.12125 0.00001 -0.00004 0.00002 -0.00002 2.12123 A12 1.92479 -0.00000 0.00001 -0.00002 -0.00000 1.92479 A13 2.21985 0.00001 -0.00003 0.00003 0.00000 2.21985 A14 2.13855 -0.00001 0.00001 -0.00001 0.00000 2.13855 A15 1.92927 -0.00000 0.00001 -0.00002 -0.00001 1.92926 A16 1.88110 -0.00000 0.00002 -0.00002 -0.00000 1.88110 A17 1.91696 0.00000 -0.00001 0.00002 0.00002 1.91697 A18 1.92891 0.00000 -0.00001 0.00002 0.00001 1.92892 A19 1.89011 -0.00000 -0.00005 0.00002 -0.00003 1.89008 A20 1.91768 -0.00000 0.00004 -0.00002 0.00002 1.91770 A21 1.82802 -0.00001 -0.00005 -0.00002 -0.00007 1.82795 A22 1.95621 0.00000 -0.00008 0.00006 -0.00001 1.95620 A23 1.95936 0.00000 0.00010 -0.00006 0.00005 1.95940 A24 1.90603 0.00000 0.00005 0.00001 0.00006 1.90608 A25 1.93771 0.00001 0.00009 0.00001 0.00010 1.93781 A26 1.87675 -0.00001 -0.00011 -0.00000 -0.00011 1.87664 A27 2.08492 0.00001 -0.00009 0.00007 -0.00002 2.08490 A28 2.12814 0.00000 0.00007 -0.00004 0.00003 2.12817 A29 2.06543 -0.00001 0.00002 -0.00003 -0.00001 2.06542 A30 2.07178 0.00001 -0.00002 0.00003 0.00001 2.07179 A31 2.13391 -0.00000 -0.00006 0.00002 -0.00004 2.13387 A32 2.07588 -0.00001 0.00008 -0.00005 0.00003 2.07591 A33 2.06513 -0.00000 0.00002 -0.00000 0.00001 2.06515 A34 2.09041 0.00001 -0.00004 0.00003 -0.00002 2.09040 A35 2.12688 -0.00001 0.00002 -0.00002 0.00000 2.12688 A36 2.07853 0.00000 -0.00002 0.00001 -0.00001 2.07851 A37 2.06133 -0.00001 0.00000 -0.00002 -0.00001 2.06132 A38 2.14254 0.00000 0.00002 0.00001 0.00003 2.14257 A39 2.07420 -0.00000 0.00003 -0.00001 0.00001 2.07421 A40 2.04727 -0.00000 0.00004 -0.00004 0.00001 2.04727 A41 2.08891 -0.00000 -0.00004 0.00001 -0.00003 2.08888 A42 2.14593 0.00000 -0.00000 0.00002 0.00002 2.14595 A43 2.22082 0.00001 -0.00003 -0.00000 -0.00003 2.22079 A44 2.04757 -0.00000 -0.00003 0.00000 -0.00003 2.04754 A45 2.01475 -0.00000 0.00006 -0.00000 0.00006 2.01481 A46 1.96847 -0.00000 -0.00001 -0.00001 -0.00002 1.96845 A47 2.19500 0.00000 -0.00003 -0.00000 -0.00003 2.19497 A48 2.11822 0.00000 0.00004 0.00001 0.00005 2.11827 A49 1.95197 0.00001 -0.00000 0.00002 0.00001 1.95198 A50 2.10171 -0.00000 -0.00004 -0.00001 -0.00005 2.10166 A51 2.22940 -0.00000 0.00004 -0.00001 0.00003 2.22943 A52 1.99831 -0.00001 -0.00000 -0.00002 -0.00002 1.99829 A53 2.09974 0.00000 -0.00002 0.00000 -0.00001 2.09973 A54 2.18505 0.00001 0.00002 0.00002 0.00004 2.18509 A55 2.12072 0.00000 0.00006 0.00000 0.00006 2.12078 A56 2.07895 -0.00000 -0.00002 -0.00000 -0.00003 2.07893 A57 2.08351 -0.00000 -0.00004 0.00000 -0.00004 2.08347 A58 2.10349 -0.00000 0.00002 -0.00000 0.00002 2.10351 A59 2.10828 0.00000 0.00004 0.00001 0.00004 2.10832 A60 2.07135 -0.00000 -0.00005 -0.00001 -0.00006 2.07129 A61 2.08755 -0.00000 0.00001 -0.00000 0.00001 2.08756 A62 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A63 2.09433 0.00000 -0.00001 0.00001 -0.00001 2.09432 A64 2.10057 0.00000 -0.00003 0.00000 -0.00002 2.10055 A65 2.09070 -0.00000 0.00001 -0.00000 0.00001 2.09071 A66 2.09191 0.00000 0.00002 -0.00000 0.00001 2.09192 A67 2.08664 -0.00000 0.00001 -0.00000 0.00001 2.08665 A68 2.09379 0.00000 -0.00001 0.00001 -0.00001 2.09378 A69 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A70 2.10460 0.00000 0.00002 0.00000 0.00002 2.10462 A71 2.07950 -0.00000 -0.00003 0.00000 -0.00002 2.07948 A72 2.09908 -0.00000 0.00001 -0.00001 0.00000 2.09908 A73 3.14186 0.00000 -0.00001 0.00000 -0.00000 3.14186 A74 3.14145 0.00000 -0.00025 0.00012 -0.00013 3.14132 D1 -0.00834 -0.00000 0.00003 -0.00010 -0.00007 -0.00841 D2 3.07475 -0.00000 -0.00007 -0.00000 -0.00007 3.07468 D3 0.00137 0.00000 -0.00003 0.00011 0.00009 0.00146 D4 3.12830 0.00000 0.00019 0.00004 0.00023 3.12853 D5 -2.88515 0.00001 -0.00087 0.00035 -0.00052 -2.88567 D6 -0.82071 0.00001 -0.00089 0.00038 -0.00050 -0.82122 D7 1.29379 0.00000 -0.00101 0.00038 -0.00062 1.29317 D8 0.00330 0.00000 -0.00003 -0.00003 -0.00005 0.00324 D9 3.13557 -0.00000 0.00004 -0.00004 0.00000 3.13557 D10 -0.01069 -0.00000 0.00001 0.00007 0.00008 -0.01061 D11 3.13057 -0.00000 -0.00003 -0.00000 -0.00003 3.13053 D12 -0.01170 0.00000 -0.00002 0.00007 0.00005 -0.01165 D13 -3.03090 0.00000 -0.00035 0.00009 -0.00026 -3.03116 D14 0.00519 -0.00000 0.00003 -0.00002 0.00001 0.00520 D15 -3.12726 -0.00000 -0.00004 -0.00001 -0.00005 -3.12730 D16 0.01485 -0.00000 0.00001 -0.00009 -0.00008 0.01476 D17 -3.12643 -0.00000 0.00005 -0.00002 0.00002 -3.12641 D18 3.02166 0.00000 0.00036 -0.00011 0.00025 3.02191 D19 -0.11961 0.00000 0.00040 -0.00004 0.00036 -0.11925 D20 1.75541 0.00000 0.00012 0.00001 0.00013 1.75554 D21 -0.35432 -0.00000 0.00011 0.00002 0.00013 -0.35419 D22 -2.44317 0.00000 0.00006 0.00004 0.00009 -2.44307 D23 -1.23830 0.00000 -0.00027 0.00003 -0.00024 -1.23854 D24 2.93517 -0.00000 -0.00028 0.00004 -0.00024 2.93492 D25 0.84632 0.00000 -0.00033 0.00006 -0.00028 0.84604 D26 0.01323 0.00000 -0.00002 0.00005 0.00003 0.01326 D27 -3.07277 -0.00000 0.00007 -0.00004 0.00003 -3.07274 D28 -0.01239 0.00000 -0.00000 0.00004 0.00004 -0.01235 D29 -3.14102 -0.00000 -0.00012 -0.00002 -0.00013 -3.14115 D30 1.20722 0.00000 -0.00006 0.00006 -0.00001 1.20721 D31 -0.89098 -0.00000 0.00003 -0.00001 0.00002 -0.89096 D32 -2.95741 0.00000 0.00008 -0.00002 0.00006 -2.95735 D33 -2.99494 0.00000 -0.00004 0.00003 -0.00001 -2.99495 D34 1.19005 -0.00000 0.00006 -0.00004 0.00002 1.19007 D35 -0.87638 0.00000 0.00010 -0.00004 0.00006 -0.87632 D36 -0.89353 -0.00000 -0.00003 0.00003 0.00000 -0.89352 D37 -2.99173 -0.00000 0.00007 -0.00004 0.00003 -2.99170 D38 1.22503 0.00000 0.00011 -0.00004 0.00007 1.22510 D39 -0.08568 0.00000 0.00016 -0.00002 0.00014 -0.08554 D40 -3.12164 0.00000 0.00018 -0.00001 0.00017 -3.12148 D41 1.93189 -0.00000 0.00008 0.00000 0.00008 1.93198 D42 -1.10407 -0.00000 0.00010 0.00001 0.00011 -1.10396 D43 -2.24714 0.00000 0.00016 0.00001 0.00017 -2.24697 D44 1.00008 0.00000 0.00018 0.00002 0.00019 1.00028 D45 0.14786 -0.00000 0.00032 -0.00029 0.00003 0.14788 D46 -3.00366 -0.00000 0.00033 -0.00024 0.00009 -3.00357 D47 -1.89174 0.00000 0.00026 -0.00024 0.00002 -1.89173 D48 1.23993 0.00000 0.00027 -0.00019 0.00008 1.24001 D49 2.30740 -0.00000 0.00021 -0.00025 -0.00004 2.30736 D50 -0.84411 -0.00000 0.00023 -0.00020 0.00003 -0.84409 D51 -3.06590 -0.00000 0.00015 -0.00007 0.00008 -3.06581 D52 0.01393 0.00000 0.00007 -0.00002 0.00005 0.01398 D53 -0.02614 -0.00000 0.00013 -0.00007 0.00006 -0.02608 D54 3.05369 0.00000 0.00006 -0.00003 0.00003 3.05372 D55 0.01689 0.00000 -0.00025 0.00017 -0.00008 0.01681 D56 3.10823 0.00000 -0.00026 0.00007 -0.00019 3.10804 D57 -3.02021 0.00000 -0.00023 0.00017 -0.00006 -3.02026 D58 0.07113 0.00000 -0.00023 0.00007 -0.00017 0.07097 D59 3.13625 -0.00000 0.00014 -0.00009 0.00006 3.13631 D60 -0.04746 -0.00000 0.00002 0.00003 0.00004 -0.04742 D61 0.05434 -0.00000 0.00022 -0.00013 0.00009 0.05443 D62 -3.12938 -0.00000 0.00010 -0.00002 0.00008 -3.12930 D63 -3.10527 0.00000 -0.00021 0.00014 -0.00007 -3.10534 D64 0.07780 0.00000 -0.00018 0.00011 -0.00007 0.07773 D65 0.07904 0.00000 -0.00008 0.00003 -0.00005 0.07898 D66 -3.02108 0.00000 -0.00005 -0.00000 -0.00005 -3.02113 D67 -0.03470 -0.00000 -0.00001 -0.00004 -0.00005 -0.03474 D68 3.06339 -0.00000 -0.00004 -0.00001 -0.00005 3.06334 D69 3.05010 -0.00000 0.00016 -0.00012 0.00004 3.05015 D70 -0.04009 -0.00000 0.00017 -0.00001 0.00016 -0.03993 D71 0.06125 -0.00000 0.00023 -0.00012 0.00011 0.06136 D72 3.13966 0.00000 0.00013 -0.00002 0.00011 3.13977 D73 -3.07058 -0.00000 0.00022 -0.00017 0.00005 -3.07053 D74 0.00783 -0.00000 0.00012 -0.00007 0.00005 0.00788 D75 0.00593 -0.00000 0.00002 -0.00012 -0.00009 0.00584 D76 3.13383 -0.00000 0.00014 -0.00006 0.00009 3.13392 D77 -3.11967 -0.00000 -0.00022 -0.00003 -0.00025 -3.11992 D78 0.00823 0.00000 -0.00010 0.00003 -0.00007 0.00816 D79 -2.98661 -0.00001 -0.00229 -0.00017 -0.00246 -2.98907 D80 0.15199 -0.00001 -0.00226 -0.00018 -0.00244 0.14955 D81 0.16941 -0.00001 -0.00242 -0.00023 -0.00265 0.16677 D82 -2.97517 -0.00001 -0.00239 -0.00025 -0.00263 -2.97780 D83 -3.14039 -0.00000 -0.00004 -0.00002 -0.00005 -3.14044 D84 0.01353 -0.00000 -0.00021 -0.00003 -0.00024 0.01329 D85 0.00421 -0.00000 -0.00006 -0.00000 -0.00007 0.00414 D86 -3.12506 -0.00000 -0.00023 -0.00002 -0.00025 -3.12531 D87 3.14045 0.00000 0.00004 0.00002 0.00006 3.14051 D88 0.00112 0.00000 -0.00001 0.00002 0.00001 0.00113 D89 -0.00407 0.00000 0.00007 0.00000 0.00007 -0.00400 D90 3.13979 0.00000 0.00002 0.00000 0.00002 3.13981 D91 -0.00150 0.00000 0.00001 -0.00000 0.00001 -0.00149 D92 -3.13902 -0.00000 -0.00004 -0.00001 -0.00004 -3.13906 D93 3.12802 0.00000 0.00017 0.00002 0.00019 3.12821 D94 -0.00950 0.00000 0.00013 0.00001 0.00014 -0.00936 D95 -0.00139 0.00000 0.00004 0.00000 0.00005 -0.00134 D96 -3.14118 0.00000 0.00003 0.00001 0.00004 -3.14114 D97 3.13615 0.00000 0.00009 0.00001 0.00010 3.13625 D98 -0.00364 0.00000 0.00008 0.00001 0.00009 -0.00356 D99 0.00152 -0.00000 -0.00004 -0.00000 -0.00004 0.00148 D100 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D101 3.14132 -0.00000 -0.00003 -0.00001 -0.00003 3.14128 D102 -0.00200 0.00000 0.00001 -0.00000 0.00001 -0.00200 D103 0.00123 -0.00000 -0.00002 -0.00000 -0.00002 0.00121 D104 3.14053 -0.00000 0.00003 -0.00000 0.00003 3.14056 D105 -3.13863 -0.00000 -0.00005 -0.00000 -0.00006 -3.13869 D106 0.00067 -0.00000 -0.00000 -0.00000 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008746 0.000006 NO RMS Displacement 0.001424 0.000004 NO Predicted change in Energy=-3.109357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173435 5.338165 7.759619 2 9 0 -0.060753 7.410809 1.227038 3 9 0 2.946638 10.138993 4.859151 4 8 0 2.655606 5.910679 5.073807 5 1 0 1.706777 5.735096 5.008533 6 7 0 4.863275 6.183974 1.584015 7 7 0 4.828330 8.202384 2.606432 8 7 0 4.670864 7.208165 3.508271 9 7 0 1.848311 7.719263 8.777814 10 7 0 -0.029681 9.142728 16.001805 11 6 0 4.942835 7.536413 1.472164 12 6 0 4.683341 6.016807 2.881585 13 6 0 4.372058 7.499314 4.885313 14 6 0 2.860338 7.303332 5.166994 15 6 0 2.033761 8.090092 4.103272 16 6 0 1.298633 7.386145 3.146281 17 6 0 0.642610 8.099481 2.151929 18 6 0 0.652891 9.496728 2.117253 19 6 0 1.413951 10.188099 3.046172 20 6 0 2.100752 9.479707 3.996572 21 6 0 2.495641 7.834812 6.495564 22 6 0 2.160104 7.110261 7.622116 23 6 0 1.768354 5.495068 9.386209 24 6 0 1.637109 6.843076 9.765028 25 6 0 1.282866 7.313810 11.110845 26 6 0 1.232548 6.437497 12.204011 27 6 0 0.894343 6.903802 13.465516 28 6 0 0.602741 8.262962 13.646309 29 6 0 0.653299 9.149314 12.560311 30 6 0 0.992211 8.672592 11.304184 31 6 0 0.254135 8.747989 14.945369 32 1 0 5.097476 8.045354 0.530472 33 1 0 4.559241 5.082517 3.408151 34 1 0 1.269384 6.303266 3.120927 35 1 0 0.025267 9.997005 1.378705 36 1 0 2.495076 8.912660 6.617488 37 1 0 1.627188 4.616890 10.002944 38 1 0 1.467609 5.385233 12.083692 39 1 0 0.858317 6.224328 14.310423 40 1 0 0.426211 10.200057 12.707346 41 1 0 1.033888 9.347554 10.456197 42 1 0 4.665517 8.528667 5.078365 43 1 0 4.932501 6.824914 5.536809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208471 0.000000 3 F 5.662023 5.447901 0.000000 4 O 2.788162 4.942330 4.243750 0.000000 5 H 2.818474 4.497986 4.577541 0.967144 0.000000 6 N 6.788866 5.087101 5.481075 4.138495 4.678920 7 N 6.465876 5.141250 3.516527 4.007565 4.647763 8 N 5.273329 5.256737 3.658905 2.862802 3.634079 9 N 2.609992 7.794478 4.734694 4.200282 4.261975 10 N 9.341416 14.875962 11.576258 11.708033 11.639556 11 C 7.213456 5.011163 4.714859 4.565770 5.120812 12 C 5.527693 5.214134 4.890738 2.988111 3.669224 13 C 4.214990 5.748097 3.000068 2.346380 3.198652 14 C 3.324969 4.905872 2.853627 1.410702 1.953248 15 C 4.578372 3.622310 2.367000 2.465456 2.544096 16 C 5.122732 2.352027 3.637034 2.780958 2.522009 17 C 6.435408 1.350708 4.098439 4.168978 3.857844 18 C 7.172307 2.377568 3.632049 5.060812 4.860046 19 C 6.805531 3.632814 2.374538 4.893805 4.875022 20 C 5.596264 4.077102 1.376308 3.769118 3.898896 21 C 2.816895 5.871311 2.861904 2.397763 2.691166 22 C 1.777473 6.776397 4.174425 2.859790 2.987875 23 C 1.683599 8.578331 6.591558 4.422302 4.384683 24 C 2.563995 8.723665 6.053558 4.890220 4.884334 25 C 3.990866 9.975188 7.059283 6.348151 6.317456 26 C 4.674016 11.095670 8.401556 7.289887 7.245217 27 C 6.053475 12.286155 9.420610 8.631867 8.575924 28 C 6.758301 12.466141 9.285876 9.123337 9.067534 29 C 6.315245 11.488052 8.096094 8.399151 8.354403 30 C 5.007758 10.210274 6.892646 7.015172 6.983889 31 C 8.182031 13.786944 10.531679 10.548229 10.484675 32 H 8.254662 5.243585 5.267532 5.582245 6.073481 33 H 4.969175 5.614493 5.502167 2.661595 3.335211 34 H 4.823504 2.565683 4.532924 2.426824 2.019205 35 H 8.187520 2.592067 4.546215 6.104959 5.845255 36 H 3.766288 6.151810 2.190788 3.379440 3.647885 37 H 2.418911 9.363314 7.661147 5.198839 5.118677 38 H 4.381554 11.149250 8.773810 7.129230 7.087840 39 H 6.740019 13.169183 10.440892 9.415078 9.353308 40 H 7.153376 11.824318 8.243206 9.035479 8.991520 41 H 4.964404 9.493503 5.967572 6.588794 6.571125 42 H 4.855810 6.198383 2.365534 3.300549 4.069774 43 H 3.842362 6.621932 3.922498 2.496887 3.445588 6 7 8 9 10 6 N 0.000000 7 N 2.262860 0.000000 8 N 2.188321 1.351511 0.000000 9 N 7.949708 6.870217 5.999675 0.000000 10 N 15.510251 14.280075 13.487996 7.598628 0.000000 11 C 1.359386 1.320300 2.080252 7.936122 15.440745 12 C 1.320610 2.207596 1.346189 6.760271 14.287201 13 C 3.587475 2.428125 1.438852 4.644270 12.068658 14 C 4.254698 3.352278 2.457320 3.772958 11.363481 15 C 4.241001 3.172185 2.843613 4.692894 12.121919 16 C 4.073396 3.662847 3.396270 5.668093 13.042795 17 C 4.669658 4.211581 4.342918 6.745415 13.905373 18 C 5.383866 4.398740 4.828722 6.996533 13.905826 19 C 5.483498 3.974219 4.438583 6.255840 13.077664 20 C 4.930904 3.317187 3.464652 5.101290 12.197455 21 C 5.696864 4.549933 3.748092 2.375090 9.922526 22 C 6.680105 5.785261 4.820499 1.343033 8.896363 23 C 8.421838 7.915705 6.775648 2.307289 7.765595 24 C 8.818817 7.954691 6.963042 1.336750 6.853027 25 C 10.239939 9.256615 8.323990 2.434575 5.384162 26 C 11.226342 10.399904 9.382528 3.709571 4.830604 27 C 12.547535 11.622490 10.653706 4.852791 3.507046 28 C 12.960450 11.821089 10.974608 5.054631 2.592742 29 C 12.124199 10.835463 10.091992 4.216679 3.508616 30 C 10.754535 9.517762 8.743757 2.832717 4.830418 31 C 14.364683 13.170813 12.356608 6.452784 1.162938 32 H 2.151636 2.099216 3.122527 8.870291 16.335670 33 H 2.152467 3.232450 2.130930 6.567713 14.005129 34 H 3.910547 4.066627 3.541037 5.860083 13.253948 35 H 6.163414 5.272324 5.821877 7.953516 14.648135 36 H 6.195962 4.694374 4.160119 2.551373 9.720737 37 H 9.154582 8.821081 7.626233 3.342837 7.695112 38 H 11.063984 10.442664 9.333903 4.064660 5.631363 39 H 13.341767 12.516274 11.497387 5.815899 3.488033 40 H 12.631110 11.198116 10.563686 4.859828 3.489877 41 H 10.167992 8.793635 8.128853 2.476204 5.650389 42 H 4.212739 2.498684 2.051572 4.719927 11.905608 43 H 4.005019 3.239658 2.080938 4.562478 11.811505 11 12 13 14 15 11 C 0.000000 12 C 2.088781 0.000000 13 C 3.460743 2.511901 0.000000 14 C 4.247692 3.193991 1.550178 0.000000 15 C 3.961312 3.579288 2.535398 1.560041 0.000000 16 C 4.013159 3.660792 3.533126 2.555203 1.397063 17 C 4.389881 4.604068 4.662657 3.826590 2.396482 18 C 4.760524 5.379459 5.048170 4.357147 2.798159 19 C 4.686358 5.302421 4.400273 3.861580 2.429661 20 C 4.269246 4.461461 3.141758 2.585240 1.395313 21 C 5.595743 4.599132 2.495277 1.476676 2.449809 22 C 6.763660 5.480419 3.540366 2.560317 3.654900 23 C 8.767925 7.146991 5.572642 4.718476 5.891860 24 C 8.954335 7.572584 5.632248 4.780171 5.811012 25 C 10.312570 8.998120 6.952321 6.149625 7.090314 26 C 11.408172 9.949501 8.034135 7.274543 8.306323 27 C 12.674027 11.276650 9.277339 8.537577 9.505639 28 C 12.945040 11.729270 9.567965 8.827027 9.651283 29 C 11.997856 10.942192 8.686614 7.933461 8.634184 30 C 10.656779 9.571719 7.348595 6.559715 7.299128 31 C 14.317090 13.138193 10.941719 10.222326 11.006861 32 H 1.081536 3.132770 4.448486 5.201223 4.706724 33 H 3.149094 1.079616 2.838654 3.303305 3.988327 34 H 4.211093 3.434304 3.764329 2.778068 2.177618 35 H 5.499611 6.308588 6.117954 5.444690 3.885052 36 H 5.861735 5.208785 2.919083 2.197109 2.685278 37 H 9.606837 7.874871 6.483273 5.667807 6.858175 38 H 11.371424 9.768243 8.044987 7.311600 8.445347 39 H 13.536090 12.053721 10.139263 9.422028 10.442637 40 H 12.398556 11.496447 9.167765 8.436402 9.003680 41 H 9.963581 9.043624 6.752342 5.957385 6.552909 42 H 3.750487 3.337004 1.087637 2.183569 2.840651 43 H 4.126461 2.786634 1.092410 2.158589 3.472521 16 17 18 19 20 16 C 0.000000 17 C 1.388507 0.000000 18 C 2.435250 1.397714 0.000000 19 C 2.806112 2.399366 1.385676 0.000000 20 C 2.397789 2.726519 2.372432 1.369955 0.000000 21 C 3.584944 4.729792 5.032623 4.313504 3.017710 22 C 4.566327 5.762316 6.186310 5.564988 4.331554 23 C 6.537087 7.770783 8.372291 7.895961 6.710888 24 C 6.649609 7.779901 8.154693 7.508795 6.359392 25 C 7.964909 9.016063 9.276136 8.562574 7.481506 26 C 9.107512 10.205615 10.556400 9.897774 8.796071 27 C 10.338410 11.379379 11.643223 10.937062 9.886941 28 C 10.559529 11.495611 11.594991 10.804032 9.840829 29 C 9.599437 10.461198 10.448835 9.600860 8.691484 30 C 8.264395 9.176843 9.230062 8.406509 7.435152 31 C 11.923258 12.815755 12.856134 12.042009 11.127514 32 H 4.659208 4.741085 4.937479 4.948581 4.801206 33 H 4.000855 5.100996 6.034173 6.007565 5.072049 34 H 1.083570 2.134992 3.403766 3.888240 3.398191 35 H 3.400350 2.139996 1.090708 2.178396 3.380602 36 H 3.976306 4.902459 4.897642 3.943333 2.710394 37 H 7.402064 8.645014 9.324494 8.915184 7.742593 38 H 9.160213 10.328972 10.811940 10.234606 9.086643 39 H 11.233065 12.304133 12.626329 11.954227 10.886535 40 H 10.004658 10.764575 10.615843 9.711542 8.899470 41 H 7.573117 8.406644 8.348976 7.467224 6.548467 42 H 4.046506 4.993196 5.080010 4.178063 2.941560 43 H 4.385727 5.611158 6.094835 5.467584 4.176010 21 22 23 24 25 21 C 0.000000 22 C 1.380825 0.000000 23 C 3.789350 2.423704 0.000000 24 C 3.522785 2.221933 1.406363 0.000000 25 C 4.800322 3.603084 2.553017 1.469116 0.000000 26 C 6.011178 4.723001 3.019151 2.505355 1.401952 27 C 7.211877 5.982483 4.403314 3.774785 2.421473 28 C 7.409422 6.328112 5.212326 4.260321 2.791421 29 C 6.473276 5.551033 4.967070 3.755026 2.422061 30 C 5.107348 4.166831 3.791792 2.476292 1.402907 31 C 8.789622 7.742410 6.616542 5.690101 4.221224 32 H 6.511236 7.732656 9.798525 9.934618 11.270790 33 H 4.622303 5.255959 6.610327 7.214451 8.662840 34 H 3.903526 4.658897 6.336869 6.676129 8.053582 35 H 6.079480 7.202152 9.350182 9.103610 10.173281 36 H 1.084723 2.090484 4.458012 3.863455 4.920978 37 H 4.838486 3.488444 1.082352 2.238885 2.935878 38 H 6.187443 4.833315 2.716418 2.744128 2.167941 39 H 8.145336 6.871170 5.060422 4.652954 3.406539 40 H 6.961549 6.197805 5.913393 4.625238 3.407798 41 H 4.484610 3.782309 4.065214 2.667208 2.150969 42 H 2.682955 3.841827 6.012802 5.829003 7.022038 43 H 2.806669 3.480820 5.157343 5.360762 6.680474 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.410228 1.401796 0.000000 29 C 2.795787 2.433068 1.402700 0.000000 30 C 2.421384 2.794557 2.409363 1.385634 0.000000 31 C 3.716277 2.449665 1.429803 2.451305 3.716002 32 H 12.401387 13.648620 13.866332 12.871925 11.546406 33 H 9.501053 10.858137 11.427554 10.749756 9.378682 34 H 9.084151 10.368791 10.726998 9.878336 8.523862 35 H 11.459271 12.506566 12.403003 11.231265 10.060029 36 H 6.239362 7.313914 7.308033 6.226177 4.927611 37 H 2.883582 4.213838 5.255229 5.294473 4.306406 38 H 1.084891 2.131695 3.386899 3.880537 3.411797 39 H 2.149990 1.084827 2.159258 3.414742 3.879355 40 H 3.880770 3.414566 2.159896 1.085011 2.149969 41 H 3.400404 3.879097 3.396916 2.147427 1.084616 42 H 8.181265 9.338428 9.486116 8.512498 7.230125 43 H 7.634875 8.898164 9.304772 8.546577 7.225123 31 32 33 34 35 31 C 0.000000 32 H 15.223039 0.000000 33 H 12.848231 4.165230 0.000000 34 H 12.117130 4.939597 3.520779 0.000000 35 H 13.625961 5.500523 6.987687 4.269294 0.000000 36 H 8.625690 6.676562 5.406535 4.531799 5.892420 37 H 6.586260 10.654811 7.232222 7.094649 10.290252 38 H 4.579284 12.398752 9.214925 9.011838 11.745022 39 H 2.671528 14.531815 11.569792 11.197322 13.496533 40 H 2.673361 13.218915 11.390618 10.382454 11.337552 41 H 4.595667 10.804096 8.960670 7.945398 9.156417 42 H 10.810466 4.593856 3.831039 4.507515 6.113545 43 H 10.682057 5.155589 2.776051 4.418940 7.171677 36 37 38 39 40 36 H 0.000000 37 H 5.537885 0.000000 38 H 6.586183 2.223809 0.000000 39 H 8.311880 4.661479 2.456348 0.000000 40 H 6.559265 6.318851 4.965478 4.308479 0.000000 41 H 4.130362 4.789219 4.305442 4.963911 2.482680 42 H 2.688340 6.984620 8.317595 10.248689 8.886316 43 H 3.386384 5.978864 7.545848 9.692057 9.116734 41 42 43 41 H 0.000000 42 H 6.540672 0.000000 43 H 6.764856 1.784440 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402785 0.0577793 0.0549243 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1112716470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0664961171 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.002148 -0.001164 0.000602 Rot= 1.000000 0.000019 -0.000008 -0.000082 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2588 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3004 2896. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147251 A.U. after 8 cycles NFock= 8 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 -0.000002498 -0.000002929 0.000022612 2 9 0.000006000 -0.000003022 -0.000000418 3 9 -0.000005178 -0.000013797 -0.000005281 4 8 -0.000015171 -0.000020812 0.000016425 5 1 0.000009568 0.000002132 -0.000016389 6 7 0.000011909 0.000005174 -0.000015632 7 7 0.000007293 -0.000015037 -0.000011392 8 7 0.000009798 -0.000013384 0.000003175 9 7 0.000002148 0.000006108 -0.000014348 10 7 0.000005758 0.000002400 0.000005323 11 6 -0.000008722 0.000019585 -0.000015967 12 6 -0.000014841 0.000005347 0.000024308 13 6 -0.000020119 -0.000003091 0.000009028 14 6 -0.000002908 0.000040221 -0.000000952 15 6 0.000002510 -0.000034096 0.000014695 16 6 0.000013180 0.000019670 0.000007800 17 6 -0.000013418 -0.000001839 -0.000014741 18 6 0.000004727 -0.000000256 0.000006298 19 6 -0.000000869 0.000003713 0.000007458 20 6 0.000014532 0.000022255 -0.000000906 21 6 0.000002601 -0.000018691 -0.000016845 22 6 -0.000002454 0.000005340 0.000000345 23 6 0.000006715 0.000003536 -0.000025585 24 6 -0.000008547 -0.000008153 0.000027033 25 6 0.000001012 0.000006861 -0.000002819 26 6 -0.000000101 -0.000006315 -0.000010996 27 6 -0.000002565 0.000005616 0.000011159 28 6 0.000007637 -0.000005817 -0.000004491 29 6 -0.000002554 0.000008398 0.000006016 30 6 0.000006681 -0.000009055 -0.000004571 31 6 -0.000011833 -0.000004323 -0.000004878 32 1 0.000001392 -0.000000908 -0.000003252 33 1 0.000000871 0.000003185 0.000005130 34 1 -0.000006594 -0.000002781 -0.000000066 35 1 -0.000003661 -0.000000046 0.000000085 36 1 0.000002733 0.000004043 0.000002541 37 1 0.000000830 -0.000002454 -0.000001285 38 1 -0.000004128 0.000000388 0.000001817 39 1 -0.000000217 -0.000000810 -0.000002527 40 1 0.000001490 -0.000002135 -0.000001181 41 1 -0.000000926 0.000001450 0.000001462 42 1 0.000006067 0.000000355 -0.000000631 43 1 0.000001853 0.000003972 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040221 RMS 0.000010384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028275 RMS 0.000005815 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.65D-08 DEPred=-3.11D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.32D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00371 0.00511 0.00982 0.01171 Eigenvalues --- 0.01313 0.01530 0.01559 0.01745 0.01793 Eigenvalues --- 0.01821 0.01860 0.02018 0.02045 0.02062 Eigenvalues --- 0.02078 0.02123 0.02127 0.02153 0.02165 Eigenvalues --- 0.02166 0.02176 0.02195 0.02200 0.02213 Eigenvalues --- 0.02283 0.02329 0.02369 0.02445 0.02461 Eigenvalues --- 0.02501 0.02550 0.02648 0.03486 0.05450 Eigenvalues --- 0.05528 0.05981 0.06416 0.07201 0.07673 Eigenvalues --- 0.07891 0.08458 0.09370 0.11956 0.12822 Eigenvalues --- 0.15672 0.15776 0.15953 0.15999 0.16001 Eigenvalues --- 0.16003 0.16008 0.16038 0.16083 0.16094 Eigenvalues --- 0.16314 0.16731 0.20382 0.22050 0.22556 Eigenvalues --- 0.22741 0.22997 0.23601 0.23684 0.23848 Eigenvalues --- 0.24021 0.24217 0.24827 0.24990 0.25059 Eigenvalues --- 0.25121 0.25161 0.25707 0.25896 0.26498 Eigenvalues --- 0.27319 0.29000 0.32826 0.33759 0.34376 Eigenvalues --- 0.34699 0.34906 0.35069 0.35266 0.35306 Eigenvalues --- 0.35348 0.35381 0.35394 0.35638 0.35732 Eigenvalues --- 0.35864 0.35976 0.36515 0.37711 0.40314 Eigenvalues --- 0.40937 0.41369 0.41597 0.42111 0.42333 Eigenvalues --- 0.43218 0.44488 0.44759 0.45401 0.45694 Eigenvalues --- 0.46404 0.46543 0.46862 0.47751 0.48524 Eigenvalues --- 0.49210 0.50087 0.51505 0.52259 0.53917 Eigenvalues --- 0.53984 0.54646 0.55821 0.56942 0.58098 Eigenvalues --- 0.60890 0.79404 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.05250930D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00301754 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35894 0.00000 0.00011 -0.00000 0.00011 3.35905 R2 3.18154 -0.00002 0.00005 -0.00005 0.00000 3.18154 R3 2.55247 -0.00000 -0.00001 0.00000 -0.00000 2.55246 R4 2.60084 -0.00001 0.00014 -0.00003 0.00011 2.60096 R5 1.82764 -0.00001 -0.00001 -0.00000 -0.00002 1.82762 R6 2.66584 0.00002 0.00004 0.00003 0.00007 2.66591 R7 2.56887 0.00000 -0.00000 0.00000 0.00000 2.56887 R8 2.49559 0.00003 -0.00005 0.00002 -0.00003 2.49556 R9 2.55399 0.00001 -0.00003 0.00001 -0.00002 2.55397 R10 2.49501 -0.00000 0.00001 -0.00000 0.00000 2.49501 R11 2.54393 -0.00002 0.00002 -0.00001 0.00001 2.54394 R12 2.71904 0.00001 -0.00003 0.00001 -0.00001 2.71902 R13 2.53796 -0.00000 -0.00007 0.00001 -0.00006 2.53790 R14 2.52609 0.00001 0.00002 -0.00000 0.00002 2.52611 R15 2.19764 0.00000 0.00001 0.00000 0.00001 2.19764 R16 2.04381 0.00000 -0.00001 0.00000 -0.00001 2.04380 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04017 R18 2.92941 -0.00000 -0.00010 0.00003 -0.00007 2.92934 R19 2.05534 0.00000 -0.00002 0.00001 -0.00001 2.05532 R20 2.06436 -0.00000 -0.00000 -0.00000 -0.00001 2.06435 R21 2.94805 -0.00002 0.00010 -0.00009 0.00001 2.94806 R22 2.79051 -0.00001 0.00010 -0.00002 0.00008 2.79059 R23 2.64007 -0.00001 0.00003 -0.00002 0.00001 2.64008 R24 2.63676 0.00001 -0.00002 0.00001 -0.00001 2.63675 R25 2.62390 0.00000 -0.00003 0.00001 -0.00002 2.62388 R26 2.04765 0.00000 -0.00002 0.00001 -0.00001 2.04764 R27 2.64130 0.00000 0.00005 -0.00001 0.00004 2.64134 R28 2.61855 0.00001 -0.00003 0.00001 -0.00001 2.61854 R29 2.06114 0.00000 -0.00001 0.00000 -0.00001 2.06113 R30 2.58884 -0.00000 -0.00006 0.00000 -0.00005 2.58878 R31 2.60938 0.00000 0.00003 -0.00001 0.00002 2.60940 R32 2.04983 0.00000 -0.00002 0.00001 -0.00001 2.04982 R33 2.65764 0.00000 -0.00003 0.00002 -0.00002 2.65763 R34 2.04535 0.00000 -0.00002 0.00000 -0.00002 2.04533 R35 2.77623 -0.00001 0.00007 -0.00002 0.00005 2.77628 R36 2.64930 -0.00000 0.00002 0.00000 0.00002 2.64932 R37 2.65111 -0.00000 0.00004 -0.00000 0.00003 2.65114 R38 2.62067 0.00001 -0.00001 0.00001 -0.00001 2.62066 R39 2.05015 -0.00000 -0.00001 -0.00000 -0.00002 2.05013 R40 2.64901 -0.00000 0.00001 -0.00000 0.00001 2.64902 R41 2.05003 -0.00000 -0.00000 -0.00000 -0.00001 2.05002 R42 2.65072 0.00000 0.00000 0.00000 0.00000 2.65072 R43 2.70194 0.00000 -0.00004 0.00001 -0.00003 2.70191 R44 2.61847 0.00000 -0.00002 0.00000 -0.00002 2.61845 R45 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R46 2.04963 -0.00000 -0.00001 -0.00000 -0.00001 2.04962 A1 1.55082 0.00000 -0.00002 0.00000 -0.00002 1.55079 A2 1.90293 0.00000 0.00002 -0.00001 0.00002 1.90295 A3 1.78724 0.00001 0.00000 -0.00001 -0.00000 1.78723 A4 1.78473 0.00002 -0.00003 0.00002 -0.00001 1.78472 A5 1.91698 -0.00001 0.00002 -0.00002 0.00000 1.91698 A6 2.11059 0.00001 -0.00003 0.00001 -0.00002 2.11057 A7 2.24789 -0.00000 0.00009 -0.00003 0.00006 2.24795 A8 1.95515 0.00000 0.00007 -0.00000 0.00007 1.95523 A9 2.01094 -0.00002 0.00002 -0.00001 0.00001 2.01095 A10 2.15098 0.00001 0.00002 -0.00001 0.00001 2.15099 A11 2.12123 0.00001 -0.00004 0.00002 -0.00002 2.12121 A12 1.92479 0.00000 -0.00001 0.00001 0.00000 1.92479 A13 2.21985 0.00001 0.00000 0.00001 0.00001 2.21986 A14 2.13855 -0.00001 0.00000 -0.00002 -0.00002 2.13853 A15 1.92926 -0.00000 -0.00002 -0.00001 -0.00003 1.92923 A16 1.88110 -0.00000 -0.00000 -0.00000 -0.00001 1.88109 A17 1.91697 0.00000 0.00003 0.00001 0.00004 1.91701 A18 1.92892 0.00000 0.00002 0.00000 0.00002 1.92894 A19 1.89008 -0.00000 -0.00007 0.00002 -0.00005 1.89004 A20 1.91770 -0.00000 0.00004 -0.00002 0.00002 1.91772 A21 1.82795 0.00000 -0.00014 0.00005 -0.00009 1.82786 A22 1.95620 -0.00000 -0.00003 -0.00003 -0.00006 1.95614 A23 1.95940 0.00000 0.00010 0.00001 0.00010 1.95951 A24 1.90608 0.00000 0.00011 -0.00005 0.00006 1.90614 A25 1.93781 -0.00000 0.00020 -0.00009 0.00011 1.93791 A26 1.87664 -0.00000 -0.00022 0.00011 -0.00011 1.87653 A27 2.08490 0.00001 -0.00004 0.00003 -0.00001 2.08489 A28 2.12817 -0.00001 0.00006 -0.00003 0.00003 2.12820 A29 2.06542 -0.00000 -0.00002 0.00000 -0.00002 2.06540 A30 2.07179 0.00001 0.00001 0.00001 0.00002 2.07181 A31 2.13387 -0.00000 -0.00008 0.00001 -0.00007 2.13380 A32 2.07591 -0.00001 0.00006 -0.00001 0.00005 2.07596 A33 2.06515 -0.00000 0.00003 -0.00001 0.00002 2.06516 A34 2.09040 0.00001 -0.00003 0.00003 -0.00001 2.09039 A35 2.12688 -0.00001 0.00000 -0.00001 -0.00001 2.12687 A36 2.07851 0.00000 -0.00003 0.00001 -0.00002 2.07850 A37 2.06132 -0.00000 -0.00002 -0.00000 -0.00003 2.06129 A38 2.14257 0.00000 0.00005 -0.00001 0.00004 2.14261 A39 2.07421 -0.00000 0.00002 -0.00001 0.00001 2.07422 A40 2.04727 -0.00001 0.00001 -0.00002 -0.00001 2.04726 A41 2.08888 0.00001 -0.00006 0.00004 -0.00002 2.08886 A42 2.14595 0.00000 0.00003 -0.00000 0.00003 2.14597 A43 2.22079 0.00002 -0.00005 0.00006 0.00001 2.22080 A44 2.04754 -0.00001 -0.00006 -0.00001 -0.00007 2.04748 A45 2.01481 -0.00001 0.00012 -0.00006 0.00006 2.01487 A46 1.96845 -0.00000 -0.00004 -0.00000 -0.00004 1.96841 A47 2.19497 0.00001 -0.00006 0.00004 -0.00002 2.19495 A48 2.11827 -0.00001 0.00010 -0.00004 0.00006 2.11832 A49 1.95198 0.00001 0.00003 0.00002 0.00005 1.95203 A50 2.10166 -0.00001 -0.00009 -0.00001 -0.00011 2.10156 A51 2.22943 -0.00000 0.00007 0.00000 0.00007 2.22950 A52 1.99829 -0.00001 -0.00004 -0.00001 -0.00005 1.99824 A53 2.09973 -0.00000 -0.00003 -0.00000 -0.00003 2.09970 A54 2.18509 0.00001 0.00007 0.00002 0.00009 2.18518 A55 2.12078 -0.00000 0.00013 -0.00001 0.00012 2.12090 A56 2.07893 -0.00000 -0.00005 0.00000 -0.00005 2.07888 A57 2.08347 0.00000 -0.00007 0.00001 -0.00007 2.08341 A58 2.10351 -0.00000 0.00004 -0.00001 0.00003 2.10354 A59 2.10832 0.00000 0.00009 0.00001 0.00010 2.10842 A60 2.07129 -0.00000 -0.00012 -0.00001 -0.00012 2.07116 A61 2.08756 -0.00000 0.00002 -0.00000 0.00002 2.08758 A62 2.10130 -0.00000 -0.00001 -0.00001 -0.00001 2.10129 A63 2.09432 0.00000 -0.00002 0.00001 -0.00001 2.09431 A64 2.10055 0.00000 -0.00005 0.00001 -0.00004 2.10051 A65 2.09071 -0.00000 0.00002 -0.00000 0.00001 2.09072 A66 2.09192 -0.00000 0.00003 -0.00001 0.00002 2.09195 A67 2.08665 -0.00000 0.00002 -0.00001 0.00001 2.08666 A68 2.09378 0.00000 -0.00001 0.00001 0.00000 2.09379 A69 2.10275 0.00000 -0.00001 -0.00000 -0.00001 2.10274 A70 2.10462 0.00000 0.00004 0.00000 0.00004 2.10467 A71 2.07948 0.00000 -0.00004 0.00001 -0.00003 2.07944 A72 2.09908 -0.00000 0.00000 -0.00001 -0.00001 2.09907 A73 3.14186 0.00000 -0.00001 0.00001 0.00001 3.14186 A74 3.14132 0.00001 -0.00026 0.00013 -0.00013 3.14120 D1 -0.00841 0.00000 -0.00014 0.00032 0.00018 -0.00823 D2 3.07468 0.00000 -0.00014 0.00025 0.00012 3.07479 D3 0.00146 -0.00000 0.00018 -0.00032 -0.00015 0.00131 D4 3.12853 0.00000 0.00047 -0.00007 0.00039 3.12892 D5 -2.88567 0.00001 -0.00104 0.00053 -0.00051 -2.88618 D6 -0.82122 0.00001 -0.00101 0.00048 -0.00053 -0.82175 D7 1.29317 0.00001 -0.00125 0.00061 -0.00064 1.29253 D8 0.00324 0.00001 -0.00011 -0.00003 -0.00014 0.00310 D9 3.13557 -0.00000 0.00000 0.00005 0.00005 3.13562 D10 -0.01061 -0.00000 0.00016 -0.00011 0.00005 -0.01056 D11 3.13053 -0.00000 -0.00007 0.00006 -0.00001 3.13053 D12 -0.01165 0.00000 0.00009 -0.00021 -0.00012 -0.01177 D13 -3.03116 0.00000 -0.00053 0.00003 -0.00050 -3.03166 D14 0.00520 -0.00000 0.00001 0.00015 0.00016 0.00536 D15 -3.12730 0.00000 -0.00010 0.00007 -0.00003 -3.12733 D16 0.01476 0.00000 -0.00017 0.00021 0.00005 0.01481 D17 -3.12641 -0.00000 0.00005 0.00005 0.00010 -3.12631 D18 3.02191 0.00000 0.00050 -0.00005 0.00045 3.02237 D19 -0.11925 -0.00000 0.00072 -0.00021 0.00051 -0.11875 D20 1.75554 0.00000 0.00026 -0.00014 0.00012 1.75566 D21 -0.35419 -0.00000 0.00025 -0.00014 0.00011 -0.35408 D22 -2.44307 0.00000 0.00019 -0.00012 0.00007 -2.44300 D23 -1.23854 0.00000 -0.00048 0.00015 -0.00033 -1.23887 D24 2.93492 -0.00000 -0.00049 0.00015 -0.00034 2.93458 D25 0.84604 0.00000 -0.00055 0.00017 -0.00038 0.84566 D26 0.01326 -0.00000 0.00006 -0.00022 -0.00016 0.01310 D27 -3.07274 -0.00000 0.00006 -0.00016 -0.00010 -3.07283 D28 -0.01235 0.00000 0.00008 -0.00003 0.00005 -0.01230 D29 -3.14115 0.00000 -0.00026 0.00004 -0.00023 -3.14138 D30 1.20721 -0.00000 -0.00001 -0.00010 -0.00011 1.20710 D31 -0.89096 -0.00000 0.00004 -0.00006 -0.00002 -0.89098 D32 -2.95735 0.00000 0.00013 -0.00011 0.00002 -2.95733 D33 -2.99495 -0.00000 -0.00002 -0.00010 -0.00012 -2.99507 D34 1.19007 -0.00000 0.00004 -0.00007 -0.00003 1.19003 D35 -0.87632 0.00000 0.00012 -0.00012 0.00000 -0.87632 D36 -0.89352 -0.00000 0.00001 -0.00012 -0.00011 -0.89363 D37 -2.99170 -0.00000 0.00006 -0.00008 -0.00002 -2.99172 D38 1.22510 0.00000 0.00014 -0.00013 0.00002 1.22512 D39 -0.08554 0.00000 0.00029 -0.00002 0.00027 -0.08527 D40 -3.12148 -0.00000 0.00033 -0.00002 0.00031 -3.12117 D41 1.93198 0.00000 0.00017 -0.00001 0.00016 1.93214 D42 -1.10396 0.00000 0.00021 -0.00001 0.00020 -1.10376 D43 -2.24697 -0.00000 0.00034 -0.00009 0.00025 -2.24672 D44 1.00028 -0.00000 0.00039 -0.00009 0.00029 1.00057 D45 0.14788 0.00000 0.00005 0.00028 0.00033 0.14821 D46 -3.00357 0.00000 0.00018 0.00014 0.00032 -3.00325 D47 -1.89173 -0.00000 0.00004 0.00027 0.00031 -1.89142 D48 1.24001 -0.00000 0.00016 0.00013 0.00030 1.24030 D49 2.30736 -0.00000 -0.00008 0.00032 0.00025 2.30761 D50 -0.84409 -0.00000 0.00005 0.00018 0.00023 -0.84385 D51 -3.06581 -0.00000 0.00016 -0.00006 0.00011 -3.06571 D52 0.01398 0.00000 0.00010 0.00002 0.00011 0.01410 D53 -0.02608 -0.00000 0.00012 -0.00006 0.00007 -0.02601 D54 3.05372 0.00000 0.00006 0.00002 0.00008 3.05379 D55 0.01681 0.00000 -0.00016 -0.00003 -0.00019 0.01662 D56 3.10804 0.00001 -0.00038 0.00017 -0.00021 3.10783 D57 -3.02026 0.00000 -0.00011 -0.00004 -0.00015 -3.02041 D58 0.07097 0.00000 -0.00033 0.00016 -0.00017 0.07080 D59 3.13631 -0.00000 0.00011 -0.00003 0.00008 3.13639 D60 -0.04742 -0.00000 0.00009 -0.00005 0.00004 -0.04738 D61 0.05443 -0.00000 0.00018 -0.00010 0.00008 0.05451 D62 -3.12930 -0.00000 0.00016 -0.00012 0.00003 -3.12926 D63 -3.10534 0.00000 -0.00013 0.00004 -0.00009 -3.10543 D64 0.07773 0.00000 -0.00013 0.00002 -0.00011 0.07762 D65 0.07898 0.00000 -0.00011 0.00006 -0.00005 0.07893 D66 -3.02113 0.00000 -0.00011 0.00004 -0.00006 -3.02119 D67 -0.03474 -0.00000 -0.00009 0.00004 -0.00005 -0.03479 D68 3.06334 -0.00000 -0.00009 0.00006 -0.00004 3.06330 D69 3.05015 0.00000 0.00009 0.00005 0.00014 3.05029 D70 -0.03993 -0.00000 0.00032 -0.00015 0.00016 -0.03977 D71 0.06136 0.00000 0.00023 -0.00007 0.00015 0.06152 D72 3.13977 0.00000 0.00022 -0.00014 0.00008 3.13986 D73 -3.07053 0.00000 0.00010 0.00006 0.00017 -3.07036 D74 0.00788 0.00000 0.00010 -0.00001 0.00009 0.00798 D75 0.00584 0.00000 -0.00019 0.00028 0.00009 0.00593 D76 3.13392 0.00000 0.00017 0.00021 0.00038 3.13430 D77 -3.11992 -0.00000 -0.00050 0.00001 -0.00050 -3.12042 D78 0.00816 -0.00000 -0.00014 -0.00006 -0.00021 0.00795 D79 -2.98907 -0.00001 -0.00492 -0.00033 -0.00524 -2.99431 D80 0.14955 -0.00001 -0.00489 -0.00032 -0.00520 0.14434 D81 0.16677 -0.00001 -0.00530 -0.00025 -0.00555 0.16122 D82 -2.97780 -0.00001 -0.00527 -0.00024 -0.00551 -2.98331 D83 -3.14044 -0.00000 -0.00010 -0.00001 -0.00011 -3.14055 D84 0.01329 -0.00000 -0.00048 -0.00004 -0.00052 0.01278 D85 0.00414 -0.00000 -0.00013 -0.00002 -0.00016 0.00398 D86 -3.12531 -0.00000 -0.00051 -0.00005 -0.00056 -3.12587 D87 3.14051 0.00000 0.00012 0.00001 0.00013 3.14064 D88 0.00113 0.00000 0.00002 0.00001 0.00002 0.00115 D89 -0.00400 0.00000 0.00015 0.00002 0.00017 -0.00383 D90 3.13981 0.00000 0.00004 0.00002 0.00006 3.13987 D91 -0.00149 0.00000 0.00001 0.00000 0.00002 -0.00148 D92 -3.13906 -0.00000 -0.00008 -0.00001 -0.00009 -3.13915 D93 3.12821 0.00000 0.00038 0.00003 0.00041 3.12862 D94 -0.00936 0.00000 0.00029 0.00002 0.00031 -0.00905 D95 -0.00134 0.00000 0.00010 0.00001 0.00011 -0.00123 D96 -3.14114 -0.00000 0.00008 0.00001 0.00009 -3.14106 D97 3.13625 0.00000 0.00019 0.00002 0.00021 3.13646 D98 -0.00356 0.00000 0.00017 0.00002 0.00019 -0.00337 D99 0.00148 0.00000 -0.00008 -0.00001 -0.00009 0.00139 D100 3.14139 -0.00000 -0.00001 -0.00001 -0.00001 3.14137 D101 3.14128 0.00000 -0.00007 -0.00000 -0.00007 3.14121 D102 -0.00200 0.00000 0.00001 -0.00000 0.00001 -0.00199 D103 0.00121 -0.00000 -0.00004 -0.00001 -0.00005 0.00116 D104 3.14056 -0.00000 0.00007 -0.00000 0.00007 3.14063 D105 -3.13869 -0.00000 -0.00012 -0.00001 -0.00013 -3.13881 D106 0.00067 -0.00000 -0.00001 -0.00000 -0.00002 0.00065 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.018477 0.000006 NO RMS Displacement 0.003018 0.000004 NO Predicted change in Energy=-5.262644D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175623 5.338139 7.760046 2 9 0 -0.061353 7.408601 1.227362 3 9 0 2.944868 10.139251 4.858683 4 8 0 2.656603 5.910704 5.073734 5 1 0 1.707884 5.734395 5.008941 6 7 0 4.864600 6.185085 1.584147 7 7 0 4.827744 8.203598 2.606309 8 7 0 4.670825 7.209363 3.508213 9 7 0 1.847892 7.719088 8.777739 10 7 0 -0.029537 9.143132 16.001714 11 6 0 4.943222 7.537569 1.472171 12 6 0 4.684406 6.017939 2.881668 13 6 0 4.371888 7.500473 4.885227 14 6 0 2.860336 7.303539 5.166942 15 6 0 2.033152 8.089645 4.103197 16 6 0 1.298295 7.385097 3.146434 17 6 0 0.641819 8.097843 2.151971 18 6 0 0.651419 9.495107 2.116934 19 6 0 1.412203 10.187064 3.045633 20 6 0 2.099342 9.479266 3.996190 21 6 0 2.495145 7.834918 6.495461 22 6 0 2.160340 7.110250 7.622170 23 6 0 1.770093 5.494964 9.386533 24 6 0 1.637461 6.842892 9.765125 25 6 0 1.282954 7.313623 11.110904 26 6 0 1.227318 6.436473 12.203152 27 6 0 0.889096 6.902924 13.464593 28 6 0 0.602806 8.263094 13.646312 29 6 0 0.658559 9.150259 12.561231 30 6 0 0.997419 8.673376 11.305162 31 6 0 0.254308 8.748276 14.945326 32 1 0 5.097728 8.046533 0.530473 33 1 0 4.560813 5.083629 3.408313 34 1 0 1.269634 6.302199 3.121401 35 1 0 0.023512 9.994859 1.378278 36 1 0 2.493562 8.912790 6.617121 37 1 0 1.630176 4.616718 10.003436 38 1 0 1.457831 5.383283 12.082212 39 1 0 0.848883 6.222748 14.308741 40 1 0 0.435563 10.201783 12.708938 41 1 0 1.043136 9.348990 10.457910 42 1 0 4.664696 8.530028 5.078143 43 1 0 4.932735 6.826496 5.536807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208803 0.000000 3 F 5.662184 5.447964 0.000000 4 O 2.788448 4.942222 4.243814 0.000000 5 H 2.818577 4.498167 4.577714 0.967136 0.000000 6 N 6.788935 5.088153 5.481185 4.138569 4.679443 7 N 6.465725 5.141671 3.516414 4.007419 4.647917 8 N 5.273101 5.256947 3.658817 2.862597 3.634107 9 N 2.609986 7.794217 4.734928 4.200467 4.261742 10 N 9.341617 14.875856 11.576117 11.708317 11.639553 11 C 7.213491 5.012219 4.714937 4.565804 5.121288 12 C 5.527629 5.214681 4.890787 2.988082 3.669519 13 C 4.214718 5.748221 3.000040 2.346296 3.198633 14 C 3.325029 4.905874 2.853670 1.410739 1.953285 15 C 4.578605 3.622320 2.367039 2.465444 2.544282 16 C 5.123003 2.352027 3.637082 2.780885 2.522204 17 C 6.435761 1.350706 4.098497 4.168889 3.858064 18 C 7.172747 2.377580 3.632082 5.060768 4.860327 19 C 6.805922 3.632814 2.374552 4.893770 4.875271 20 C 5.596549 4.077091 1.376368 3.769121 3.899097 21 C 2.816944 5.871141 2.862035 2.397911 2.691044 22 C 1.777532 6.776319 4.174589 2.860020 2.987752 23 C 1.683600 8.578361 6.591732 4.422553 4.384577 24 C 2.564029 8.723497 6.053798 4.890478 4.884160 25 C 3.990946 9.974998 7.059490 6.348426 6.317316 26 C 4.674058 11.093858 8.402486 7.290260 7.244345 27 C 6.053558 12.284498 9.421342 8.632213 8.575192 28 C 6.758494 12.466017 9.285884 9.123646 9.067508 29 C 6.315467 11.489483 8.095341 8.399375 8.355016 30 C 5.007976 10.211891 6.891911 7.015408 6.984610 31 C 8.182221 13.786839 10.531586 10.548515 10.484661 32 H 8.254745 5.244876 5.267607 5.582300 6.074018 33 H 4.969052 5.614843 5.502197 2.661521 3.335373 34 H 4.823614 2.565743 4.532938 2.426634 2.019225 35 H 8.188014 2.592047 4.546249 6.104907 5.845543 36 H 3.766363 6.151397 2.190888 3.379519 3.647702 37 H 2.418835 9.363512 7.661284 5.199030 5.118616 38 H 4.381597 11.146192 8.775527 7.129796 7.086394 39 H 6.740043 13.166520 10.442018 9.415444 9.352147 40 H 7.153627 11.826892 8.241785 9.035636 8.992569 41 H 4.964667 9.496737 5.965940 6.588963 6.572552 42 H 4.855537 6.198520 2.365496 3.300503 4.069778 43 H 3.841830 6.622015 3.922476 2.496776 3.445431 6 7 8 9 10 6 N 0.000000 7 N 2.262867 0.000000 8 N 2.188315 1.351502 0.000000 9 N 7.949934 6.870285 5.999723 0.000000 10 N 15.510282 14.279804 13.487788 7.598583 0.000000 11 C 1.359387 1.320302 2.080237 7.936330 15.440653 12 C 1.320594 2.207595 1.346193 6.760427 14.287186 13 C 3.587497 2.428097 1.438845 4.644351 12.068437 14 C 4.254930 3.352259 2.457259 3.773007 11.363440 15 C 4.241469 3.172287 2.843629 4.692864 12.121849 16 C 4.074223 3.663152 3.396428 5.667910 13.042701 17 C 4.670433 4.211837 4.343004 6.745285 13.905349 18 C 5.384329 4.398769 4.828655 6.996579 13.905924 19 C 5.483686 3.974048 4.438389 6.256019 13.077785 20 C 4.931149 3.317118 3.464550 5.101437 12.197447 21 C 5.697128 4.549994 3.748140 2.375110 9.922413 22 C 6.680320 5.785267 4.820477 1.342999 8.896344 23 C 8.421964 7.915641 6.775549 2.307252 7.765849 24 C 8.819044 7.954752 6.963085 1.336762 6.853103 25 C 10.240160 9.256659 8.324028 2.434587 5.384214 26 C 11.227479 10.401212 9.383873 3.709942 4.830606 27 C 12.548503 11.623555 10.654805 4.853041 3.507050 28 C 12.960588 11.820969 10.974524 5.054620 2.592729 29 C 12.123506 10.834147 10.090713 4.216346 3.508626 30 C 10.753828 9.516414 8.742406 2.832285 4.830415 31 C 14.364743 13.170586 12.356433 6.452741 1.162942 32 H 2.151642 2.099204 3.122505 8.870516 16.335565 33 H 2.152458 3.232441 2.130922 6.567825 14.005164 34 H 3.911604 4.067036 3.541281 5.859702 13.253724 35 H 6.163837 5.272316 5.821780 7.953585 14.648315 36 H 6.196210 4.694462 4.160222 2.551487 9.720580 37 H 9.154546 8.820864 7.625961 3.342818 7.695609 38 H 11.066089 10.445249 9.336560 4.065424 5.631271 39 H 13.343264 12.518068 11.499220 5.816273 3.488040 40 H 12.629774 11.195852 10.561503 4.859297 3.489905 41 H 10.166491 8.791065 8.126279 2.475315 5.650378 42 H 4.212686 2.498621 2.051554 4.720066 11.905299 43 H 4.004944 3.239638 2.080956 4.562523 11.811233 11 12 13 14 15 11 C 0.000000 12 C 2.088766 0.000000 13 C 3.460744 2.511936 0.000000 14 C 4.247883 3.194131 1.550140 0.000000 15 C 3.961767 3.579559 2.535425 1.560047 0.000000 16 C 4.013962 3.661279 3.533226 2.555206 1.397068 17 C 4.390684 4.604451 4.662719 3.826589 2.396489 18 C 4.761013 5.379637 5.048158 4.357159 2.798170 19 C 4.686544 5.302433 4.400182 3.861574 2.429648 20 C 4.269486 4.461558 3.141730 2.585258 1.395306 21 C 5.595975 4.599323 2.495370 1.476717 2.449745 22 C 6.763839 5.480548 3.540349 2.560371 3.654936 23 C 8.768016 7.147027 5.572537 4.718530 5.891961 24 C 8.954536 7.572741 5.632310 4.780263 5.811058 25 C 10.312753 8.998277 6.952372 6.149709 7.090343 26 C 11.409396 9.950713 8.035698 7.275081 8.306119 27 C 12.675050 11.277671 9.278601 8.537991 9.505414 28 C 12.945088 11.729354 9.567872 8.827055 9.651270 29 C 11.996931 10.941335 8.685139 7.933077 8.634392 30 C 10.655850 9.570814 7.346993 6.559319 7.299437 31 C 14.317040 13.138202 10.941530 10.222302 11.006809 32 H 1.081533 3.132754 4.448472 5.201424 4.707212 33 H 3.149080 1.079614 2.838680 3.303392 3.988492 34 H 4.212048 3.434959 3.764428 2.777994 2.177577 35 H 5.500058 6.308724 6.117926 5.444699 3.885058 36 H 5.861960 5.208989 2.919281 2.197096 2.685025 37 H 9.606775 7.874727 6.482985 5.667802 6.858311 38 H 11.373736 9.770547 8.048032 7.312685 8.445121 39 H 13.537721 12.055338 10.141339 9.422661 10.442266 40 H 12.396852 11.494887 9.165270 8.435700 9.004009 41 H 9.961697 9.041802 6.749252 5.956545 6.553507 42 H 3.750411 3.336987 1.087629 2.183547 2.840683 43 H 4.126379 2.786610 1.092407 2.158520 3.472515 16 17 18 19 20 16 C 0.000000 17 C 1.388497 0.000000 18 C 2.435254 1.397736 0.000000 19 C 2.806093 2.399369 1.385670 0.000000 20 C 2.397771 2.726509 2.372412 1.369926 0.000000 21 C 3.584798 4.729678 5.032599 4.313545 3.017763 22 C 4.566276 5.762319 6.186438 5.565176 4.331707 23 C 6.537128 7.770899 8.372554 7.896259 6.711100 24 C 6.649519 7.779867 8.154836 7.509048 6.359592 25 C 7.964806 9.016016 9.276272 8.562825 7.481688 26 C 9.106541 10.204372 10.555506 9.897539 8.796206 27 C 10.337521 11.378242 11.642391 10.936816 9.887005 28 C 10.559452 11.495595 11.595119 10.804221 9.840912 29 C 9.600180 10.462340 10.449991 9.601538 8.691606 30 C 8.265292 9.178159 9.231387 8.407325 7.435373 31 C 11.923172 12.815739 12.856248 12.042157 11.127537 32 H 4.660090 4.742047 4.938105 4.948838 4.801483 33 H 4.001170 5.101215 6.034249 6.007523 5.072087 34 H 1.083566 2.135013 3.403792 3.888218 3.398150 35 H 3.400339 2.139994 1.090702 2.178411 3.380587 36 H 3.975951 4.902108 4.897374 3.943176 2.710274 37 H 7.402199 8.645264 9.324890 8.915564 7.742835 38 H 9.158649 10.326878 10.810373 10.234166 9.086933 39 H 11.231658 12.302273 12.624876 11.953691 10.886563 40 H 10.005974 10.766553 10.617746 9.712543 8.899559 41 H 7.574937 8.409224 8.351448 7.468629 6.548768 42 H 4.046606 4.993276 5.080013 4.177986 2.941549 43 H 4.385781 5.611185 6.094808 5.467496 4.175979 21 22 23 24 25 21 C 0.000000 22 C 1.380837 0.000000 23 C 3.789378 2.423720 0.000000 24 C 3.522846 2.221968 1.406355 0.000000 25 C 4.800361 3.603114 2.553093 1.469144 0.000000 26 C 6.011720 4.723336 3.019005 2.505468 1.401961 27 C 7.212268 5.982721 4.403303 3.774879 2.421497 28 C 7.409383 6.328132 5.212564 4.260410 2.791485 29 C 6.472768 5.550793 4.967434 3.755050 2.422096 30 C 5.106801 4.166555 3.792159 2.476296 1.402924 31 C 8.789528 7.742397 6.616784 5.690174 4.221272 32 H 6.511475 7.732855 9.798646 9.934838 11.270989 33 H 4.622452 5.256049 6.610327 7.214572 8.662975 34 H 3.903253 4.658672 6.336715 6.675830 8.053279 35 H 6.079463 7.202304 9.350494 9.103786 10.173457 36 H 1.084717 2.090529 4.458092 3.863589 4.921076 37 H 4.838478 3.488439 1.082341 2.238904 2.936042 38 H 6.188564 4.834037 2.716002 2.744379 2.168002 39 H 8.145957 6.871522 5.060279 4.653050 3.406551 40 H 6.960691 6.197390 5.913839 4.625228 3.407822 41 H 4.483497 3.781735 4.065689 2.667152 2.150960 42 H 2.683080 3.841828 6.012701 5.829099 7.022110 43 H 2.806738 3.480722 5.157099 5.360762 6.680475 26 27 28 29 30 26 C 0.000000 27 C 1.386796 0.000000 28 C 2.410242 1.401800 0.000000 29 C 2.795773 2.433049 1.402702 0.000000 30 C 2.421358 2.794526 2.409364 1.385623 0.000000 31 C 3.716275 2.449663 1.429787 2.451310 3.715995 32 H 12.402573 13.649611 13.866379 12.871036 11.545536 33 H 9.502188 10.859102 11.427661 10.748999 9.377862 34 H 9.082842 10.367608 10.726766 9.879030 8.524701 35 H 11.458148 12.505530 12.403195 11.232767 10.061702 36 H 6.240133 7.314488 7.307981 6.225437 4.926814 37 H 2.883150 4.213732 5.255672 5.295219 4.307127 38 H 1.084883 2.131606 3.386854 3.880516 3.411817 39 H 2.149976 1.084824 2.159254 3.414724 3.879320 40 H 3.880754 3.414553 2.159897 1.085009 2.149952 41 H 3.400375 3.879060 3.396906 2.147406 1.084611 42 H 8.183172 9.339977 9.485975 8.510607 7.228087 43 H 7.636909 8.899811 9.304631 8.544646 7.222991 31 32 33 34 35 31 C 0.000000 32 H 15.222981 0.000000 33 H 12.848280 4.165218 0.000000 34 H 12.116905 4.940639 3.521234 0.000000 35 H 13.626152 5.501128 6.987727 4.269313 0.000000 36 H 8.625562 6.676778 5.406704 4.531362 5.892155 37 H 6.586733 10.654792 7.232032 7.094592 10.290730 38 H 4.579199 12.400985 9.217094 9.009770 11.743002 39 H 2.671526 14.533394 11.571316 11.195531 13.494700 40 H 2.673382 13.217257 11.389241 10.383799 11.340037 41 H 4.595652 10.802320 8.959027 7.947238 9.159503 42 H 10.810202 4.593755 3.831030 4.507605 6.113535 43 H 10.681814 5.155492 2.776041 4.418980 7.171635 36 37 38 39 40 36 H 0.000000 37 H 5.537942 0.000000 38 H 6.587669 2.222304 0.000000 39 H 8.312780 4.661051 2.456206 0.000000 40 H 6.557979 6.319793 4.965456 4.308471 0.000000 41 H 4.128639 4.790152 4.305480 4.963872 2.482645 42 H 2.688639 6.984327 8.321237 10.251240 8.883094 43 H 3.386630 5.978360 7.549844 9.694802 9.113537 41 42 43 41 H 0.000000 42 H 6.536688 0.000000 43 H 6.760858 1.784444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402323 0.0577768 0.0549258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0807592077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0359864361 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.004676 -0.002548 0.001338 Rot= 1.000000 0.000042 -0.000017 -0.000176 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2874 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2538 366. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147257 A.U. after 8 cycles NFock= 8 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 -0.000022643 0.000018913 0.000015181 2 9 0.000008500 -0.000003109 -0.000001875 3 9 -0.000023848 -0.000033967 -0.000025786 4 8 -0.000005268 -0.000007101 0.000038105 5 1 0.000003583 0.000002190 -0.000016128 6 7 0.000022800 0.000010507 -0.000026839 7 7 0.000036221 -0.000020857 -0.000014995 8 7 0.000014253 -0.000017092 0.000002562 9 7 -0.000000894 0.000011006 -0.000009083 10 7 0.000012389 0.000001089 0.000000529 11 6 -0.000036550 0.000026576 -0.000022837 12 6 -0.000017897 0.000006183 0.000044996 13 6 -0.000031393 0.000000943 0.000010049 14 6 -0.000036057 0.000027433 0.000003195 15 6 0.000002572 -0.000039361 0.000008721 16 6 0.000020636 0.000017907 0.000016150 17 6 -0.000017310 0.000016028 -0.000014667 18 6 0.000006393 -0.000021988 0.000004280 19 6 -0.000014199 0.000014491 -0.000003429 20 6 0.000047764 0.000036536 0.000035317 21 6 0.000017212 -0.000034274 -0.000029445 22 6 0.000011868 -0.000015531 -0.000004065 23 6 0.000022885 -0.000002992 -0.000033402 24 6 -0.000020827 -0.000002772 0.000035806 25 6 0.000000777 0.000014090 -0.000008552 26 6 -0.000000354 -0.000006825 -0.000012088 27 6 -0.000003334 0.000012958 0.000010916 28 6 0.000015198 -0.000011622 -0.000015076 29 6 -0.000002866 0.000007341 0.000013749 30 6 0.000007880 -0.000016097 -0.000009750 31 6 -0.000025454 0.000000026 0.000006974 32 1 0.000002561 -0.000001698 -0.000006168 33 1 0.000003633 0.000000928 0.000005881 34 1 -0.000010059 -0.000004464 -0.000005947 35 1 -0.000005854 0.000004730 -0.000000192 36 1 0.000002471 0.000007562 0.000007424 37 1 0.000002879 -0.000003694 -0.000000762 38 1 -0.000002800 -0.000001952 0.000000055 39 1 -0.000000178 -0.000001955 -0.000001209 40 1 0.000001419 -0.000001402 -0.000001140 41 1 -0.000001158 0.000003012 0.000001526 42 1 0.000007885 0.000004624 0.000001644 43 1 0.000007164 0.000003680 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047764 RMS 0.000016791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047770 RMS 0.000009302 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.44D-08 DEPred=-5.26D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.10D-02 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00329 0.00510 0.00963 0.01113 Eigenvalues --- 0.01303 0.01540 0.01574 0.01774 0.01794 Eigenvalues --- 0.01821 0.01861 0.02016 0.02028 0.02062 Eigenvalues --- 0.02065 0.02123 0.02127 0.02163 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02226 Eigenvalues --- 0.02262 0.02305 0.02385 0.02459 0.02496 Eigenvalues --- 0.02530 0.02551 0.03209 0.03756 0.05473 Eigenvalues --- 0.05535 0.06043 0.06301 0.07147 0.07737 Eigenvalues --- 0.08113 0.08459 0.09423 0.11951 0.12873 Eigenvalues --- 0.15718 0.15785 0.15934 0.15983 0.16000 Eigenvalues --- 0.16003 0.16006 0.16018 0.16066 0.16092 Eigenvalues --- 0.16397 0.16991 0.20537 0.22040 0.22577 Eigenvalues --- 0.22835 0.22980 0.23348 0.23687 0.23816 Eigenvalues --- 0.24020 0.24243 0.24873 0.25006 0.25049 Eigenvalues --- 0.25145 0.25164 0.25696 0.25899 0.26684 Eigenvalues --- 0.27706 0.29222 0.32824 0.33362 0.34340 Eigenvalues --- 0.34476 0.34912 0.34986 0.35258 0.35299 Eigenvalues --- 0.35311 0.35382 0.35405 0.35625 0.35732 Eigenvalues --- 0.35892 0.35945 0.36482 0.37542 0.40393 Eigenvalues --- 0.40975 0.41329 0.41609 0.42327 0.42625 Eigenvalues --- 0.43239 0.44235 0.44581 0.45373 0.45765 Eigenvalues --- 0.46418 0.46573 0.46799 0.47695 0.48632 Eigenvalues --- 0.49277 0.50526 0.51497 0.52262 0.53879 Eigenvalues --- 0.54117 0.54657 0.55963 0.57050 0.59437 Eigenvalues --- 0.61934 0.78692 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.33365657D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46825 0.44287 -0.91113 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00288758 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35905 -0.00002 0.00010 -0.00001 0.00009 3.35914 R2 3.18154 -0.00002 0.00002 -0.00006 -0.00003 3.18151 R3 2.55246 -0.00000 -0.00001 0.00000 -0.00000 2.55246 R4 2.60096 -0.00005 0.00012 -0.00003 0.00009 2.60105 R5 1.82762 -0.00000 -0.00001 -0.00002 -0.00003 1.82759 R6 2.66591 0.00000 0.00005 0.00005 0.00010 2.66601 R7 2.56887 0.00000 -0.00000 0.00001 0.00001 2.56888 R8 2.49556 0.00004 -0.00004 0.00003 -0.00000 2.49556 R9 2.55397 0.00002 -0.00002 0.00002 -0.00000 2.55397 R10 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R11 2.54394 -0.00002 0.00001 -0.00002 -0.00001 2.54393 R12 2.71902 0.00002 -0.00002 0.00003 0.00001 2.71903 R13 2.53790 0.00000 -0.00006 0.00001 -0.00005 2.53785 R14 2.52611 0.00001 0.00002 0.00001 0.00003 2.52614 R15 2.19764 -0.00000 0.00001 0.00000 0.00001 2.19765 R16 2.04380 0.00000 -0.00001 0.00000 -0.00000 2.04380 R17 2.04017 0.00000 -0.00000 -0.00000 -0.00001 2.04017 R18 2.92934 0.00001 -0.00008 0.00003 -0.00005 2.92930 R19 2.05532 0.00001 -0.00002 0.00000 -0.00001 2.05531 R20 2.06435 0.00000 -0.00000 -0.00000 -0.00001 2.06434 R21 2.94806 -0.00002 0.00005 -0.00009 -0.00004 2.94803 R22 2.79059 -0.00004 0.00008 -0.00004 0.00004 2.79063 R23 2.64008 -0.00001 0.00002 -0.00002 -0.00000 2.64007 R24 2.63675 0.00001 -0.00002 0.00002 0.00001 2.63676 R25 2.62388 0.00001 -0.00002 0.00001 -0.00001 2.62387 R26 2.04764 0.00001 -0.00001 0.00001 -0.00000 2.04764 R27 2.64134 -0.00001 0.00004 -0.00001 0.00004 2.64137 R28 2.61854 0.00001 -0.00002 0.00002 0.00000 2.61854 R29 2.06113 0.00001 -0.00001 0.00001 -0.00001 2.06112 R30 2.58878 0.00002 -0.00005 0.00000 -0.00005 2.58873 R31 2.60940 -0.00001 0.00003 -0.00002 0.00000 2.60941 R32 2.04982 0.00001 -0.00001 0.00001 -0.00000 2.04981 R33 2.65763 0.00001 -0.00002 0.00002 0.00000 2.65763 R34 2.04533 0.00000 -0.00002 0.00000 -0.00002 2.04531 R35 2.77628 -0.00001 0.00006 -0.00001 0.00004 2.77632 R36 2.64932 -0.00000 0.00002 0.00000 0.00002 2.64934 R37 2.65114 -0.00001 0.00003 -0.00001 0.00002 2.65117 R38 2.62066 0.00001 -0.00001 0.00001 0.00000 2.62067 R39 2.05013 0.00000 -0.00001 -0.00000 -0.00002 2.05011 R40 2.64902 -0.00001 0.00001 -0.00001 0.00000 2.64902 R41 2.05002 0.00000 -0.00000 -0.00000 -0.00001 2.05001 R42 2.65072 -0.00000 0.00000 0.00000 0.00001 2.65073 R43 2.70191 0.00001 -0.00003 0.00000 -0.00003 2.70188 R44 2.61845 0.00001 -0.00002 0.00001 -0.00001 2.61843 R45 2.05037 -0.00000 -0.00000 -0.00001 -0.00001 2.05036 R46 2.04962 0.00000 -0.00001 -0.00000 -0.00001 2.04961 A1 1.55079 0.00000 -0.00002 -0.00001 -0.00003 1.55077 A2 1.90295 -0.00000 0.00002 -0.00000 0.00002 1.90296 A3 1.78723 0.00001 -0.00000 0.00001 0.00001 1.78724 A4 1.78472 0.00002 -0.00002 0.00003 0.00001 1.78473 A5 1.91698 -0.00001 0.00001 -0.00002 -0.00001 1.91698 A6 2.11057 0.00002 -0.00002 0.00003 0.00000 2.11057 A7 2.24795 -0.00001 0.00007 -0.00002 0.00004 2.24799 A8 1.95523 -0.00000 0.00007 -0.00001 0.00005 1.95528 A9 2.01095 -0.00002 0.00001 -0.00003 -0.00002 2.01093 A10 2.15099 0.00001 0.00002 -0.00000 0.00001 2.15101 A11 2.12121 0.00002 -0.00003 0.00003 0.00000 2.12121 A12 1.92479 -0.00000 -0.00000 0.00001 0.00001 1.92480 A13 2.21986 0.00001 0.00001 0.00002 0.00003 2.21989 A14 2.13853 -0.00000 -0.00001 -0.00003 -0.00004 2.13850 A15 1.92923 0.00001 -0.00002 0.00002 -0.00000 1.92923 A16 1.88109 -0.00000 -0.00001 -0.00002 -0.00002 1.88106 A17 1.91701 -0.00001 0.00003 0.00000 0.00003 1.91704 A18 1.92894 0.00000 0.00002 0.00002 0.00004 1.92899 A19 1.89004 0.00000 -0.00005 0.00001 -0.00004 1.89000 A20 1.91772 -0.00000 0.00003 -0.00004 -0.00001 1.91771 A21 1.82786 0.00001 -0.00011 0.00002 -0.00009 1.82778 A22 1.95614 0.00001 -0.00004 0.00004 0.00000 1.95614 A23 1.95951 -0.00001 0.00009 -0.00011 -0.00001 1.95950 A24 1.90614 -0.00001 0.00008 -0.00000 0.00008 1.90622 A25 1.93791 -0.00000 0.00014 -0.00006 0.00008 1.93799 A26 1.87653 0.00000 -0.00015 0.00010 -0.00005 1.87648 A27 2.08489 0.00003 -0.00002 0.00005 0.00002 2.08492 A28 2.12820 -0.00003 0.00004 -0.00002 0.00002 2.12822 A29 2.06540 -0.00000 -0.00002 -0.00002 -0.00004 2.06535 A30 2.07181 0.00001 0.00001 0.00003 0.00004 2.07184 A31 2.13380 0.00001 -0.00007 0.00002 -0.00005 2.13375 A32 2.07596 -0.00001 0.00005 -0.00004 0.00001 2.07598 A33 2.06516 -0.00001 0.00002 -0.00002 0.00000 2.06517 A34 2.09039 0.00001 -0.00002 0.00004 0.00002 2.09041 A35 2.12687 -0.00000 -0.00000 -0.00002 -0.00003 2.12684 A36 2.07850 0.00001 -0.00002 0.00002 -0.00000 2.07849 A37 2.06129 -0.00000 -0.00002 -0.00002 -0.00004 2.06125 A38 2.14261 -0.00000 0.00004 -0.00000 0.00004 2.14265 A39 2.07422 -0.00001 0.00002 -0.00002 -0.00000 2.07422 A40 2.04726 -0.00002 0.00000 -0.00002 -0.00002 2.04724 A41 2.08886 0.00002 -0.00003 0.00002 -0.00002 2.08884 A42 2.14597 -0.00000 0.00003 0.00001 0.00004 2.14601 A43 2.22080 -0.00000 -0.00002 -0.00002 -0.00004 2.22077 A44 2.04748 0.00001 -0.00006 0.00003 -0.00003 2.04745 A45 2.01487 -0.00001 0.00008 -0.00002 0.00006 2.01493 A46 1.96841 0.00001 -0.00003 0.00001 -0.00002 1.96839 A47 2.19495 -0.00000 -0.00004 0.00000 -0.00004 2.19491 A48 2.11832 -0.00000 0.00007 -0.00000 0.00007 2.11839 A49 1.95203 0.00001 0.00003 0.00003 0.00006 1.95209 A50 2.10156 -0.00001 -0.00009 -0.00002 -0.00011 2.10145 A51 2.22950 -0.00000 0.00006 -0.00001 0.00005 2.22955 A52 1.99824 -0.00001 -0.00004 -0.00002 -0.00007 1.99817 A53 2.09970 -0.00000 -0.00003 0.00001 -0.00002 2.09968 A54 2.18518 0.00001 0.00007 0.00002 0.00009 2.18527 A55 2.12090 -0.00001 0.00011 -0.00002 0.00009 2.12099 A56 2.07888 0.00000 -0.00005 0.00001 -0.00004 2.07884 A57 2.08341 0.00000 -0.00007 0.00001 -0.00006 2.08335 A58 2.10354 -0.00000 0.00003 -0.00001 0.00002 2.10356 A59 2.10842 0.00000 0.00009 0.00001 0.00010 2.10852 A60 2.07116 0.00000 -0.00011 -0.00000 -0.00012 2.07105 A61 2.08758 -0.00000 0.00002 -0.00001 0.00002 2.08760 A62 2.10129 -0.00000 -0.00001 -0.00001 -0.00002 2.10127 A63 2.09431 0.00000 -0.00001 0.00001 0.00000 2.09431 A64 2.10051 0.00000 -0.00004 0.00001 -0.00002 2.10049 A65 2.09072 -0.00000 0.00001 -0.00001 0.00001 2.09073 A66 2.09195 -0.00000 0.00002 -0.00001 0.00002 2.09196 A67 2.08666 -0.00000 0.00001 -0.00001 0.00000 2.08666 A68 2.09379 0.00000 -0.00000 0.00001 0.00001 2.09380 A69 2.10274 -0.00000 -0.00001 -0.00000 -0.00001 2.10273 A70 2.10467 0.00000 0.00004 0.00000 0.00004 2.10471 A71 2.07944 0.00000 -0.00003 0.00001 -0.00002 2.07943 A72 2.09907 -0.00000 -0.00001 -0.00002 -0.00002 2.09905 A73 3.14186 0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14120 0.00002 -0.00018 0.00016 -0.00002 3.14118 D1 -0.00823 -0.00001 0.00002 -0.00019 -0.00017 -0.00840 D2 3.07479 -0.00000 -0.00001 -0.00001 -0.00002 3.07477 D3 0.00131 0.00001 0.00001 0.00019 0.00021 0.00152 D4 3.12892 0.00000 0.00040 0.00006 0.00046 3.12938 D5 -2.88618 0.00001 -0.00071 0.00054 -0.00017 -2.88635 D6 -0.82175 0.00001 -0.00071 0.00058 -0.00013 -0.82187 D7 1.29253 0.00001 -0.00087 0.00066 -0.00021 1.29233 D8 0.00310 0.00002 -0.00011 0.00014 0.00003 0.00313 D9 3.13562 -0.00000 0.00003 -0.00002 0.00000 3.13563 D10 -0.01056 -0.00001 0.00010 -0.00007 0.00003 -0.01053 D11 3.13053 -0.00000 -0.00003 -0.00001 -0.00004 3.13048 D12 -0.01177 0.00001 -0.00001 0.00010 0.00009 -0.01169 D13 -3.03166 0.00001 -0.00047 0.00024 -0.00023 -3.03189 D14 0.00536 -0.00002 0.00008 -0.00015 -0.00007 0.00529 D15 -3.12733 0.00000 -0.00006 0.00001 -0.00005 -3.12738 D16 0.01481 -0.00000 -0.00006 -0.00002 -0.00008 0.01473 D17 -3.12631 -0.00001 0.00007 -0.00008 -0.00001 -3.12632 D18 3.02237 -0.00000 0.00044 -0.00017 0.00027 3.02264 D19 -0.11875 -0.00001 0.00057 -0.00023 0.00034 -0.11841 D20 1.75566 -0.00000 0.00018 -0.00003 0.00015 1.75581 D21 -0.35408 -0.00001 0.00017 -0.00006 0.00011 -0.35396 D22 -2.44300 0.00000 0.00012 0.00000 0.00012 -2.44288 D23 -1.23887 0.00000 -0.00037 0.00014 -0.00023 -1.23910 D24 2.93458 -0.00000 -0.00038 0.00011 -0.00027 2.93432 D25 0.84566 0.00001 -0.00043 0.00017 -0.00026 0.84540 D26 0.01310 0.00000 -0.00005 0.00014 0.00009 0.01318 D27 -3.07283 -0.00000 -0.00002 -0.00004 -0.00005 -3.07289 D28 -0.01230 0.00000 0.00006 0.00001 0.00007 -0.01223 D29 -3.14138 -0.00000 -0.00023 -0.00005 -0.00028 3.14153 D30 1.20710 0.00000 -0.00006 0.00003 -0.00003 1.20708 D31 -0.89098 -0.00001 0.00001 -0.00003 -0.00002 -0.89100 D32 -2.95733 -0.00000 0.00007 -0.00012 -0.00005 -2.95738 D33 -2.99507 0.00001 -0.00007 0.00003 -0.00003 -2.99510 D34 1.19003 -0.00000 -0.00000 -0.00002 -0.00002 1.19001 D35 -0.87632 -0.00000 0.00006 -0.00011 -0.00006 -0.87637 D36 -0.89363 0.00001 -0.00005 0.00001 -0.00004 -0.89368 D37 -2.99172 -0.00001 0.00002 -0.00005 -0.00003 -2.99175 D38 1.22512 -0.00000 0.00007 -0.00014 -0.00007 1.22505 D39 -0.08527 -0.00001 0.00026 -0.00013 0.00013 -0.08514 D40 -3.12117 -0.00001 0.00030 -0.00018 0.00012 -3.12105 D41 1.93214 0.00001 0.00015 -0.00008 0.00007 1.93221 D42 -1.10376 0.00000 0.00019 -0.00013 0.00006 -1.10369 D43 -2.24672 -0.00000 0.00027 -0.00009 0.00018 -2.24654 D44 1.00057 -0.00000 0.00031 -0.00014 0.00017 1.00074 D45 0.14821 -0.00001 0.00018 -0.00018 -0.00001 0.14821 D46 -3.00325 -0.00001 0.00023 -0.00021 0.00002 -3.00323 D47 -1.89142 -0.00001 0.00016 -0.00010 0.00006 -1.89136 D48 1.24030 -0.00001 0.00021 -0.00013 0.00009 1.24039 D49 2.30761 -0.00000 0.00008 -0.00013 -0.00005 2.30756 D50 -0.84385 -0.00000 0.00013 -0.00015 -0.00002 -0.84388 D51 -3.06571 -0.00000 0.00012 -0.00011 0.00001 -3.06569 D52 0.01410 -0.00000 0.00010 -0.00001 0.00009 0.01419 D53 -0.02601 -0.00000 0.00009 -0.00006 0.00002 -0.02599 D54 3.05379 -0.00000 0.00006 0.00004 0.00010 3.05389 D55 0.01662 0.00000 -0.00016 0.00010 -0.00006 0.01656 D56 3.10783 0.00001 -0.00027 0.00022 -0.00005 3.10778 D57 -3.02041 0.00000 -0.00012 0.00004 -0.00008 -3.02048 D58 0.07080 0.00001 -0.00023 0.00017 -0.00006 0.07073 D59 3.13639 -0.00000 0.00009 -0.00005 0.00004 3.13643 D60 -0.04738 -0.00000 0.00006 -0.00005 0.00001 -0.04737 D61 0.05451 -0.00001 0.00012 -0.00015 -0.00003 0.05448 D62 -3.12926 -0.00000 0.00009 -0.00015 -0.00006 -3.12933 D63 -3.10543 0.00000 -0.00010 0.00007 -0.00003 -3.10547 D64 0.07762 0.00000 -0.00011 0.00007 -0.00004 0.07758 D65 0.07893 0.00000 -0.00007 0.00007 -0.00000 0.07893 D66 -3.02119 0.00000 -0.00008 0.00007 -0.00001 -3.02121 D67 -0.03479 0.00000 -0.00007 0.00003 -0.00004 -0.03483 D68 3.06330 -0.00000 -0.00006 0.00003 -0.00003 3.06327 D69 3.05029 -0.00000 0.00011 -0.00002 0.00008 3.05037 D70 -0.03977 -0.00001 0.00022 -0.00015 0.00007 -0.03970 D71 0.06152 -0.00001 0.00018 -0.00031 -0.00013 0.06138 D72 3.13986 0.00000 0.00014 -0.00011 0.00003 3.13988 D73 -3.07036 -0.00001 0.00012 -0.00028 -0.00016 -3.07052 D74 0.00798 -0.00000 0.00009 -0.00009 0.00000 0.00798 D75 0.00593 -0.00001 -0.00004 -0.00016 -0.00021 0.00572 D76 3.13430 -0.00000 0.00026 -0.00009 0.00016 3.13446 D77 -3.12042 -0.00000 -0.00046 -0.00002 -0.00048 -3.12090 D78 0.00795 0.00000 -0.00016 0.00005 -0.00011 0.00784 D79 -2.99431 -0.00000 -0.00470 -0.00007 -0.00477 -2.99908 D80 0.14434 -0.00000 -0.00466 -0.00008 -0.00474 0.13960 D81 0.16122 -0.00001 -0.00501 -0.00015 -0.00516 0.15606 D82 -2.98331 -0.00001 -0.00498 -0.00015 -0.00513 -2.98845 D83 -3.14055 -0.00000 -0.00010 -0.00001 -0.00012 -3.14067 D84 0.01278 -0.00000 -0.00046 -0.00003 -0.00049 0.01229 D85 0.00398 -0.00000 -0.00013 -0.00001 -0.00014 0.00384 D86 -3.12587 -0.00000 -0.00049 -0.00002 -0.00051 -3.12638 D87 3.14064 0.00000 0.00012 0.00002 0.00013 3.14077 D88 0.00115 0.00000 0.00002 0.00002 0.00004 0.00119 D89 -0.00383 0.00000 0.00015 0.00001 0.00016 -0.00367 D90 3.13987 0.00000 0.00005 0.00001 0.00006 3.13993 D91 -0.00148 0.00000 0.00001 -0.00000 0.00001 -0.00147 D92 -3.13915 -0.00000 -0.00008 -0.00001 -0.00008 -3.13924 D93 3.12862 0.00000 0.00037 0.00001 0.00038 3.12900 D94 -0.00905 0.00000 0.00027 0.00001 0.00028 -0.00877 D95 -0.00123 -0.00000 0.00010 0.00001 0.00010 -0.00113 D96 -3.14106 -0.00000 0.00008 0.00001 0.00008 -3.14098 D97 3.13646 0.00000 0.00019 0.00001 0.00020 3.13666 D98 -0.00337 -0.00000 0.00017 0.00001 0.00018 -0.00319 D99 0.00139 0.00000 -0.00008 -0.00000 -0.00009 0.00130 D100 3.14137 0.00000 -0.00001 -0.00000 -0.00001 3.14136 D101 3.14121 0.00000 -0.00006 -0.00000 -0.00007 3.14115 D102 -0.00199 0.00000 0.00001 -0.00000 0.00001 -0.00198 D103 0.00116 -0.00000 -0.00004 -0.00001 -0.00005 0.00112 D104 3.14063 -0.00000 0.00006 -0.00001 0.00005 3.14068 D105 -3.13881 -0.00000 -0.00011 -0.00001 -0.00012 -3.13893 D106 0.00065 -0.00000 -0.00001 -0.00001 -0.00002 0.00063 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.017772 0.000006 NO RMS Displacement 0.002888 0.000004 NO Predicted change in Energy=-5.942907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176847 5.338295 7.760116 2 9 0 -0.061742 7.406200 1.227631 3 9 0 2.943063 10.139613 4.858116 4 8 0 2.657683 5.910842 5.073943 5 1 0 1.709103 5.733817 5.009323 6 7 0 4.865880 6.186003 1.584423 7 7 0 4.827400 8.204691 2.606161 8 7 0 4.670951 7.210538 3.508235 9 7 0 1.847451 7.719090 8.777639 10 7 0 -0.028916 9.143282 16.001825 11 6 0 4.943550 7.538524 1.472174 12 6 0 4.685552 6.018997 2.881942 13 6 0 4.371820 7.501738 4.885192 14 6 0 2.860416 7.303891 5.166932 15 6 0 2.032641 8.089222 4.103103 16 6 0 1.298133 7.384023 3.146555 17 6 0 0.641115 8.096106 2.151982 18 6 0 0.649854 9.493387 2.116630 19 6 0 1.410301 10.186019 3.045105 20 6 0 2.097911 9.478866 3.995763 21 6 0 2.494773 7.835217 6.495370 22 6 0 2.160439 7.110437 7.622148 23 6 0 1.771287 5.494990 9.386591 24 6 0 1.637548 6.842832 9.765104 25 6 0 1.282920 7.313493 11.110899 26 6 0 1.222286 6.435488 12.202205 27 6 0 0.884174 6.902006 13.463650 28 6 0 0.603016 8.263113 13.646372 29 6 0 0.663658 9.151114 12.562233 30 6 0 1.002339 8.674146 11.306156 31 6 0 0.254755 8.748365 14.945408 32 1 0 5.097869 8.047411 0.530405 33 1 0 4.562492 5.084730 3.408780 34 1 0 1.270112 6.301103 3.121839 35 1 0 0.021566 9.992547 1.377903 36 1 0 2.492390 8.913108 6.616829 37 1 0 1.632384 4.616651 10.003574 38 1 0 1.448426 5.381440 12.080571 39 1 0 0.840025 6.221119 14.307023 40 1 0 0.444616 10.203361 12.710675 41 1 0 1.051847 9.350426 10.459655 42 1 0 4.664004 8.531505 5.077882 43 1 0 4.933060 6.828255 5.536938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.208390 0.000000 3 F 5.662274 5.448010 0.000000 4 O 2.788286 4.942215 4.243880 0.000000 5 H 2.818170 4.498217 4.577833 0.967119 0.000000 6 N 6.788865 5.088972 5.481361 4.138671 4.679707 7 N 6.465672 5.142144 3.516525 4.007413 4.648030 8 N 5.272982 5.257168 3.658860 2.862498 3.634076 9 N 2.609988 7.793943 4.735183 4.200428 4.261531 10 N 9.341792 14.875999 11.576164 11.708334 11.639598 11 C 7.213451 5.013009 4.715105 4.565882 5.121527 12 C 5.527527 5.215158 4.890911 2.988113 3.669650 13 C 4.214687 5.748334 3.000077 2.346239 3.198596 14 C 3.324972 4.905871 2.853685 1.410791 1.953329 15 C 4.578443 3.622333 2.367069 2.465471 2.544375 16 C 5.122704 2.352025 3.637102 2.780910 2.522297 17 C 6.435462 1.350705 4.098542 4.168907 3.858161 18 C 7.172548 2.377611 3.632102 5.060801 4.860458 19 C 6.805833 3.632838 2.374557 4.893800 4.875402 20 C 5.596509 4.077082 1.376416 3.769166 3.899214 21 C 2.816963 5.871022 2.862132 2.397960 2.691002 22 C 1.777580 6.776092 4.174719 2.860005 2.987581 23 C 1.683583 8.577957 6.591863 4.422393 4.384219 24 C 2.564069 8.723154 6.054061 4.890426 4.883900 25 C 3.991021 9.974753 7.059767 6.348404 6.317137 26 C 4.674095 11.091992 8.403407 7.290249 7.243402 27 C 6.053635 12.282880 9.422120 8.632203 8.574428 28 C 6.758662 12.466008 9.286039 9.123671 9.067490 29 C 6.315667 11.491046 8.094827 8.399403 8.355676 30 C 5.008171 10.213551 6.891387 7.015447 6.985353 31 C 8.182386 13.786914 10.531668 10.548527 10.484675 32 H 8.254720 5.245842 5.267787 5.582398 6.074304 33 H 4.968876 5.615173 5.502269 2.661490 3.335399 34 H 4.823151 2.565755 4.532944 2.426596 2.019189 35 H 8.187792 2.592047 4.546279 6.104927 5.845663 36 H 3.766426 6.151246 2.191003 3.379559 3.647671 37 H 2.418742 9.363163 7.661378 5.198791 5.118250 38 H 4.381642 11.143006 8.777129 7.129895 7.084819 39 H 6.740063 13.163894 10.443141 9.415408 9.350934 40 H 7.153846 11.829658 8.240690 9.035654 8.993696 41 H 4.964910 9.500019 5.964625 6.589031 6.574037 42 H 4.855607 6.198662 2.365575 3.300486 4.069791 43 H 3.841772 6.622099 3.922497 2.496667 3.445297 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188315 1.351501 0.000000 9 N 7.950071 6.870447 5.999783 0.000000 10 N 15.510190 14.279655 13.487550 7.598548 0.000000 11 C 1.359391 1.320302 2.080248 7.936514 15.440577 12 C 1.320592 2.207585 1.346189 6.760502 14.287012 13 C 3.587524 2.428102 1.438849 4.644440 12.068168 14 C 4.255105 3.352314 2.457239 3.773022 11.363384 15 C 4.241843 3.172514 2.843700 4.692822 12.121907 16 C 4.074840 3.663502 3.396587 5.667727 13.042776 17 C 4.671108 4.212250 4.343182 6.745126 13.905527 18 C 5.384878 4.399122 4.828787 6.996529 13.906183 19 C 5.484044 3.974280 4.438447 6.256100 13.078044 20 C 4.931446 3.317322 3.464611 5.101557 12.197603 21 C 5.697320 4.550121 3.748192 2.375135 9.922335 22 C 6.680427 5.785343 4.820474 1.342974 8.896331 23 C 8.421866 7.915588 6.775413 2.307215 7.766085 24 C 8.819131 7.954890 6.963127 1.336777 6.853165 25 C 10.240242 9.256788 8.324052 2.434606 5.384255 26 C 11.228326 10.402451 9.385046 3.710272 4.830607 27 C 12.549210 11.624590 10.655757 4.853270 3.507047 28 C 12.960594 11.820960 10.974417 5.054616 2.592719 29 C 12.122824 10.833089 10.089554 4.216066 3.508634 30 C 10.753134 9.515324 8.741191 2.831916 4.830412 31 C 14.364682 13.170485 12.356238 6.452710 1.162946 32 H 2.151654 2.099203 3.122514 8.870732 16.335534 33 H 2.152469 3.232418 2.130895 6.567797 14.004915 34 H 3.912344 4.067416 3.541479 5.859358 13.253659 35 H 6.164398 5.272673 5.821913 7.953524 14.648648 36 H 6.196424 4.694634 4.160316 2.551612 9.720499 37 H 9.154259 8.820650 7.625651 3.342798 7.696059 38 H 11.067765 10.447615 9.338908 4.066102 5.631183 39 H 13.344410 12.519740 11.500815 5.816606 3.488044 40 H 12.628547 11.193957 10.559535 4.858839 3.489938 41 H 10.165144 8.788906 8.123993 2.474554 5.650363 42 H 4.212646 2.498582 2.051535 4.720296 11.905053 43 H 4.004919 3.239629 2.080980 4.562534 11.810775 11 12 13 14 15 11 C 0.000000 12 C 2.088772 0.000000 13 C 3.460769 2.511963 0.000000 14 C 4.248027 3.194253 1.550116 0.000000 15 C 3.962127 3.579805 2.535460 1.560029 0.000000 16 C 4.014534 3.661683 3.533308 2.555205 1.397065 17 C 4.391353 4.604855 4.662817 3.826595 2.396511 18 C 4.761580 5.379958 5.048231 4.357158 2.798188 19 C 4.686917 5.302638 4.400214 3.861560 2.429655 20 C 4.269789 4.461746 3.141780 2.585260 1.395311 21 C 5.596163 4.599460 2.495433 1.476736 2.449699 22 C 6.763960 5.480602 3.540374 2.560367 3.654864 23 C 8.767969 7.146887 5.572468 4.718458 5.891824 24 C 8.954681 7.572777 5.632401 4.780289 5.811010 25 C 10.312898 8.998298 6.952421 6.149742 7.090348 26 C 11.410436 9.951632 8.037110 7.275484 8.305839 27 C 12.675930 11.278419 9.279725 8.538301 9.505173 28 C 12.945129 11.729285 9.567751 8.827054 9.651324 29 C 11.996138 10.940467 8.683770 7.932746 8.634733 30 C 10.655045 9.569915 7.345524 6.558973 7.299838 31 C 14.317002 13.138061 10.941310 10.222259 11.006858 32 H 1.081531 3.132761 4.448491 5.201576 4.707605 33 H 3.149087 1.079610 2.838675 3.303458 3.988634 34 H 4.212690 3.435457 3.764509 2.777959 2.177544 35 H 5.500640 6.309041 6.117999 5.444693 3.885072 36 H 5.862180 5.209148 2.919382 2.197095 2.684954 37 H 9.606558 7.874393 6.482752 5.667665 6.858171 38 H 11.375719 9.772423 8.050800 7.313545 8.444725 39 H 13.539122 12.056592 10.143198 9.423144 10.441845 40 H 12.395389 11.493408 9.162962 8.435110 9.004538 41 H 9.960078 9.040131 6.746444 5.955850 6.554261 42 H 3.750372 3.336962 1.087622 2.183551 2.840753 43 H 4.126367 2.786605 1.092403 2.158468 3.472514 16 17 18 19 20 16 C 0.000000 17 C 1.388492 0.000000 18 C 2.435247 1.397755 0.000000 19 C 2.806075 2.399386 1.385672 0.000000 20 C 2.397742 2.726501 2.372387 1.369899 0.000000 21 C 3.584701 4.729601 5.032556 4.313546 3.017800 22 C 4.566110 5.762171 6.186360 5.565181 4.331748 23 C 6.536847 7.770628 8.372403 7.896234 6.711108 24 C 6.649307 7.779666 8.154761 7.509123 6.359709 25 C 7.964671 9.015907 9.276291 8.562982 7.481858 26 C 9.105508 10.203058 10.554489 9.897187 8.796281 27 C 10.336642 11.377118 11.641522 10.936528 9.887075 28 C 10.559458 11.495667 11.595289 10.804450 9.841089 29 C 9.601050 10.463598 10.451218 9.602303 8.691887 30 C 8.266257 9.179516 9.232702 8.408160 7.435704 31 C 11.923213 12.815868 12.856466 12.042398 11.127694 32 H 4.660720 4.742840 4.938805 4.949295 4.801825 33 H 4.001443 5.101482 6.034455 6.007638 5.072193 34 H 1.083564 2.135017 3.403799 3.888202 3.398113 35 H 3.400316 2.139983 1.090698 2.178435 3.380572 36 H 3.975822 4.901997 4.897291 3.943151 2.710293 37 H 7.401944 8.645040 9.324795 8.915575 7.742845 38 H 9.156941 10.324633 10.808605 10.233527 9.087070 39 H 11.230238 12.300413 12.623374 11.953093 10.886564 40 H 10.007475 10.768711 10.619792 9.713706 8.899886 41 H 7.576861 8.411864 8.353927 7.470091 6.549247 42 H 4.046705 4.993405 5.080121 4.178059 2.941651 43 H 4.385830 5.611254 6.094858 5.467508 4.176007 21 22 23 24 25 21 C 0.000000 22 C 1.380839 0.000000 23 C 3.789361 2.423709 0.000000 24 C 3.522900 2.222000 1.406355 0.000000 25 C 4.800405 3.603144 2.553172 1.469165 0.000000 26 C 6.012190 4.723622 3.018877 2.505561 1.401969 27 C 7.212617 5.982929 4.403303 3.774960 2.421520 28 C 7.409364 6.328152 5.212782 4.260481 2.791536 29 C 6.472356 5.550599 4.967774 3.755071 2.422129 30 C 5.106352 4.166329 3.792498 2.476297 1.402936 31 C 8.789463 7.742388 6.617005 5.690231 4.221309 32 H 6.511677 7.732997 9.798624 9.935013 11.271172 33 H 4.622519 5.256027 6.610096 7.214504 8.662887 34 H 3.903077 4.658378 6.336254 6.675436 8.052960 35 H 6.079415 7.202217 9.350327 9.103693 10.173473 36 H 1.084715 2.090569 4.458150 3.863732 4.921203 37 H 4.838427 3.488409 1.082332 2.238923 2.936196 38 H 6.189534 4.834659 2.715633 2.744599 2.168060 39 H 8.146498 6.871821 5.060154 4.653128 3.406559 40 H 6.959976 6.197042 5.914249 4.625217 3.407840 41 H 4.482571 3.781266 4.066133 2.667110 2.150956 42 H 2.683216 3.841947 6.012754 5.829330 7.022291 43 H 2.806743 3.480683 5.156959 5.360782 6.680420 26 27 28 29 30 26 C 0.000000 27 C 1.386796 0.000000 28 C 2.410255 1.401802 0.000000 29 C 2.795767 2.433037 1.402705 0.000000 30 C 2.421337 2.794499 2.409361 1.385616 0.000000 31 C 3.716273 2.449657 1.429773 2.451312 3.715985 32 H 12.403602 13.650495 13.866464 12.870325 11.544825 33 H 9.502939 10.859693 11.427505 10.748120 9.376948 34 H 9.081486 10.366441 10.726617 9.879847 8.525613 35 H 11.456871 12.504432 12.403401 11.234301 10.063315 36 H 6.240848 7.315043 7.307989 6.224848 4.926169 37 H 2.882763 4.213644 5.256069 5.295896 4.307777 38 H 1.084873 2.131527 3.386811 3.880502 3.411836 39 H 2.149962 1.084819 2.159252 3.414713 3.879290 40 H 3.880745 3.414546 2.159903 1.085006 2.149936 41 H 3.400352 3.879029 3.396891 2.147382 1.084606 42 H 8.185028 9.341493 9.485920 8.508947 7.226308 43 H 7.638710 8.901218 9.304355 8.542730 7.220925 31 32 33 34 35 31 C 0.000000 32 H 15.222989 0.000000 33 H 12.848059 4.165231 0.000000 34 H 12.116799 4.941341 3.521599 0.000000 35 H 13.626428 5.501878 6.987928 4.269302 0.000000 36 H 8.625507 6.677014 5.406791 4.531169 5.892072 37 H 6.587158 10.654606 7.231594 7.094145 10.290636 38 H 4.579118 12.402910 9.218753 9.007578 11.740755 39 H 2.671526 14.534778 11.572374 11.193735 13.492801 40 H 2.673404 13.215894 11.387824 10.385318 11.342624 41 H 4.595630 10.800840 8.957434 7.949186 9.162533 42 H 10.810022 4.593706 3.830988 4.507693 6.113650 43 H 10.681417 5.155471 2.776015 4.419025 7.171687 36 37 38 39 40 36 H 0.000000 37 H 5.537977 0.000000 38 H 6.589007 2.220959 0.000000 39 H 8.313615 4.660668 2.456074 0.000000 40 H 6.556911 6.320642 4.965439 4.308471 0.000000 41 H 4.127192 4.790997 4.305519 4.963836 2.482603 42 H 2.688845 6.984214 8.324692 10.253669 8.880194 43 H 3.386687 5.978000 7.553481 9.697212 9.110431 41 42 43 41 H 0.000000 42 H 6.533129 0.000000 43 H 6.757092 1.784429 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402007 0.0577741 0.0549282 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0601396573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0153702060 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.004034 -0.002269 0.001185 Rot= 1.000000 0.000038 -0.000016 -0.000155 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2046 657. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147264 A.U. after 8 cycles NFock= 8 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 -0.000005675 0.000036889 0.000022483 2 9 0.000010076 0.000000066 -0.000001377 3 9 -0.000037379 -0.000050229 -0.000040905 4 8 0.000010110 0.000019818 0.000039152 5 1 -0.000012403 0.000001734 -0.000022235 6 7 0.000020926 0.000011694 -0.000031364 7 7 0.000026248 -0.000014139 -0.000014030 8 7 0.000031360 -0.000014874 -0.000000084 9 7 0.000002412 0.000012138 0.000001255 10 7 0.000015664 -0.000001623 -0.000007500 11 6 -0.000033337 0.000019614 -0.000013836 12 6 -0.000026052 0.000007132 0.000049520 13 6 -0.000033973 0.000006032 0.000006518 14 6 -0.000051122 -0.000001464 0.000011145 15 6 -0.000000305 -0.000030485 -0.000001740 16 6 0.000021450 0.000005923 0.000022366 17 6 -0.000015640 0.000032394 -0.000010143 18 6 0.000006678 -0.000041317 0.000000327 19 6 -0.000027998 0.000021676 -0.000018446 20 6 0.000078078 0.000041137 0.000069737 21 6 0.000022791 -0.000039646 -0.000038001 22 6 0.000000737 -0.000032128 -0.000012531 23 6 0.000005006 -0.000011247 -0.000034681 24 6 -0.000012603 0.000004058 0.000036993 25 6 0.000002833 0.000017491 -0.000013383 26 6 -0.000002751 -0.000004130 -0.000008637 27 6 -0.000002414 0.000017525 0.000004455 28 6 0.000018362 -0.000014298 -0.000023097 29 6 -0.000002572 0.000001160 0.000017940 30 6 0.000007269 -0.000018752 -0.000012483 31 6 -0.000032126 0.000005924 0.000022514 32 1 0.000003181 -0.000002189 -0.000007028 33 1 0.000005208 -0.000003808 0.000004258 34 1 -0.000010233 -0.000006069 -0.000010864 35 1 -0.000006656 0.000010014 -0.000000037 36 1 0.000005184 0.000009390 0.000011507 37 1 0.000003268 -0.000003962 0.000000090 38 1 -0.000000832 -0.000005021 -0.000002355 39 1 -0.000000407 -0.000002978 0.000001353 40 1 0.000001034 0.000000458 -0.000000302 41 1 -0.000000515 0.000003956 0.000000710 42 1 0.000006124 0.000010417 0.000004055 43 1 0.000010997 0.000001721 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078078 RMS 0.000020832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073382 RMS 0.000011276 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.93D-08 DEPred=-5.94D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.00D-02 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00291 0.00511 0.00886 0.01065 Eigenvalues --- 0.01300 0.01539 0.01566 0.01776 0.01795 Eigenvalues --- 0.01821 0.01859 0.02019 0.02047 0.02057 Eigenvalues --- 0.02063 0.02123 0.02127 0.02137 0.02165 Eigenvalues --- 0.02166 0.02187 0.02195 0.02200 0.02231 Eigenvalues --- 0.02240 0.02302 0.02391 0.02476 0.02508 Eigenvalues --- 0.02532 0.02559 0.03297 0.03781 0.05484 Eigenvalues --- 0.05537 0.06149 0.06376 0.07040 0.07756 Eigenvalues --- 0.08002 0.08457 0.09305 0.11952 0.12948 Eigenvalues --- 0.15712 0.15784 0.15878 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16056 0.16096 Eigenvalues --- 0.16394 0.17187 0.20438 0.22036 0.22577 Eigenvalues --- 0.22953 0.23153 0.23371 0.23696 0.23826 Eigenvalues --- 0.24020 0.24256 0.24888 0.25006 0.25023 Eigenvalues --- 0.25139 0.25149 0.25670 0.25899 0.26880 Eigenvalues --- 0.28193 0.29327 0.32734 0.33597 0.34257 Eigenvalues --- 0.34423 0.34913 0.35024 0.35255 0.35293 Eigenvalues --- 0.35309 0.35382 0.35433 0.35620 0.35732 Eigenvalues --- 0.35908 0.35994 0.36421 0.38199 0.40484 Eigenvalues --- 0.40827 0.41269 0.41622 0.42327 0.42918 Eigenvalues --- 0.43553 0.44350 0.44629 0.45365 0.45840 Eigenvalues --- 0.46418 0.46593 0.46782 0.47981 0.48666 Eigenvalues --- 0.49508 0.51028 0.51537 0.52231 0.53847 Eigenvalues --- 0.54345 0.54705 0.56004 0.56999 0.59962 Eigenvalues --- 0.65516 0.79967 1.27155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.48636233D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.45418 -1.48886 0.03468 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00428135 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35914 -0.00003 0.00013 -0.00004 0.00009 3.35923 R2 3.18151 -0.00002 -0.00005 -0.00004 -0.00008 3.18143 R3 2.55246 -0.00000 -0.00000 -0.00000 -0.00000 2.55246 R4 2.60105 -0.00007 0.00013 -0.00006 0.00007 2.60112 R5 1.82759 0.00001 -0.00005 -0.00000 -0.00005 1.82754 R6 2.66601 -0.00002 0.00014 -0.00001 0.00013 2.66614 R7 2.56888 0.00000 0.00001 0.00001 0.00002 2.56889 R8 2.49556 0.00004 -0.00001 0.00003 0.00002 2.49558 R9 2.55397 0.00002 -0.00000 0.00002 0.00001 2.55398 R10 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R11 2.54393 -0.00002 -0.00001 -0.00002 -0.00003 2.54390 R12 2.71903 0.00002 0.00001 0.00002 0.00003 2.71906 R13 2.53785 0.00001 -0.00007 0.00002 -0.00005 2.53780 R14 2.52614 0.00000 0.00004 0.00001 0.00005 2.52619 R15 2.19765 -0.00001 0.00001 -0.00000 0.00001 2.19766 R16 2.04380 0.00001 -0.00000 0.00000 0.00000 2.04380 R17 2.04017 0.00000 -0.00001 0.00000 -0.00001 2.04016 R18 2.92930 0.00001 -0.00006 -0.00000 -0.00006 2.92923 R19 2.05531 0.00001 -0.00002 0.00001 -0.00001 2.05530 R20 2.06434 0.00000 -0.00001 0.00000 -0.00001 2.06433 R21 2.94803 -0.00003 -0.00005 -0.00005 -0.00010 2.94792 R22 2.79063 -0.00004 0.00005 -0.00004 0.00001 2.79064 R23 2.64007 -0.00001 -0.00001 -0.00001 -0.00002 2.64005 R24 2.63676 0.00000 0.00001 0.00002 0.00003 2.63679 R25 2.62387 0.00001 -0.00001 0.00001 -0.00000 2.62387 R26 2.04764 0.00001 -0.00000 0.00001 0.00001 2.04765 R27 2.64137 -0.00002 0.00005 -0.00002 0.00003 2.64141 R28 2.61854 0.00001 0.00001 0.00001 0.00002 2.61856 R29 2.06112 0.00001 -0.00001 0.00001 -0.00000 2.06112 R30 2.58873 0.00003 -0.00007 0.00002 -0.00005 2.58868 R31 2.60941 -0.00001 0.00000 0.00000 0.00000 2.60941 R32 2.04981 0.00001 -0.00001 0.00001 0.00000 2.04982 R33 2.65763 0.00001 0.00000 0.00001 0.00001 2.65764 R34 2.04531 0.00000 -0.00002 0.00001 -0.00002 2.04529 R35 2.77632 -0.00002 0.00006 -0.00002 0.00004 2.77636 R36 2.64934 -0.00000 0.00002 -0.00000 0.00002 2.64936 R37 2.65117 -0.00001 0.00003 -0.00001 0.00002 2.65119 R38 2.62067 0.00001 0.00000 0.00001 0.00001 2.62068 R39 2.05011 0.00000 -0.00003 0.00000 -0.00002 2.05009 R40 2.64902 -0.00001 0.00000 -0.00001 -0.00001 2.64902 R41 2.05001 0.00000 -0.00001 0.00000 -0.00001 2.05000 R42 2.65073 -0.00001 0.00001 -0.00000 0.00000 2.65073 R43 2.70188 0.00002 -0.00004 0.00001 -0.00002 2.70185 R44 2.61843 0.00001 -0.00002 0.00001 -0.00001 2.61843 R45 2.05036 0.00000 -0.00001 -0.00000 -0.00001 2.05035 R46 2.04961 0.00000 -0.00001 0.00000 -0.00001 2.04960 A1 1.55077 0.00001 -0.00004 0.00002 -0.00002 1.55075 A2 1.90296 -0.00000 0.00002 -0.00001 0.00001 1.90298 A3 1.78724 0.00001 0.00001 0.00001 0.00002 1.78726 A4 1.78473 0.00002 0.00002 0.00002 0.00004 1.78477 A5 1.91698 -0.00000 -0.00001 -0.00000 -0.00001 1.91696 A6 2.11057 0.00002 0.00000 0.00001 0.00002 2.11059 A7 2.24799 -0.00001 0.00006 -0.00004 0.00002 2.24802 A8 1.95528 -0.00000 0.00008 0.00001 0.00009 1.95537 A9 2.01093 -0.00001 -0.00002 -0.00002 -0.00004 2.01089 A10 2.15101 0.00000 0.00002 -0.00001 0.00002 2.15103 A11 2.12121 0.00001 0.00000 0.00002 0.00003 2.12124 A12 1.92480 -0.00001 0.00001 -0.00001 0.00000 1.92480 A13 2.21989 0.00000 0.00004 0.00001 0.00006 2.21995 A14 2.13850 0.00000 -0.00005 -0.00001 -0.00006 2.13844 A15 1.92923 0.00001 -0.00000 -0.00001 -0.00002 1.92921 A16 1.88106 0.00000 -0.00003 -0.00001 -0.00004 1.88102 A17 1.91704 -0.00001 0.00005 -0.00000 0.00005 1.91709 A18 1.92899 -0.00000 0.00006 0.00001 0.00007 1.92905 A19 1.89000 0.00001 -0.00005 0.00004 -0.00001 1.88998 A20 1.91771 -0.00000 -0.00002 -0.00003 -0.00004 1.91767 A21 1.82778 0.00002 -0.00012 0.00004 -0.00008 1.82770 A22 1.95614 0.00000 0.00000 0.00001 0.00002 1.95616 A23 1.95950 -0.00000 -0.00002 0.00001 -0.00001 1.95949 A24 1.90622 -0.00001 0.00011 -0.00002 0.00009 1.90631 A25 1.93799 -0.00001 0.00011 -0.00003 0.00008 1.93807 A26 1.87648 0.00001 -0.00007 -0.00001 -0.00009 1.87639 A27 2.08492 0.00003 0.00004 0.00005 0.00009 2.08501 A28 2.12822 -0.00004 0.00003 -0.00005 -0.00002 2.12820 A29 2.06535 0.00001 -0.00006 -0.00000 -0.00006 2.06529 A30 2.07184 -0.00000 0.00006 0.00000 0.00006 2.07191 A31 2.13375 0.00002 -0.00007 0.00005 -0.00002 2.13373 A32 2.07598 -0.00001 0.00002 -0.00005 -0.00003 2.07594 A33 2.06517 -0.00001 0.00001 -0.00001 -0.00001 2.06516 A34 2.09041 0.00000 0.00003 0.00002 0.00006 2.09047 A35 2.12684 0.00000 -0.00004 -0.00001 -0.00005 2.12679 A36 2.07849 0.00001 -0.00000 0.00002 0.00002 2.07852 A37 2.06125 0.00000 -0.00006 -0.00000 -0.00006 2.06119 A38 2.14265 -0.00001 0.00006 -0.00002 0.00004 2.14269 A39 2.07422 -0.00001 -0.00001 -0.00003 -0.00003 2.07419 A40 2.04724 -0.00002 -0.00003 -0.00003 -0.00006 2.04718 A41 2.08884 0.00003 -0.00003 0.00003 0.00000 2.08884 A42 2.14601 -0.00001 0.00006 -0.00000 0.00006 2.14607 A43 2.22077 0.00002 -0.00005 0.00009 0.00004 2.22080 A44 2.04745 -0.00000 -0.00004 -0.00002 -0.00006 2.04739 A45 2.01493 -0.00002 0.00009 -0.00007 0.00002 2.01495 A46 1.96839 0.00000 -0.00003 -0.00001 -0.00004 1.96834 A47 2.19491 0.00001 -0.00005 0.00005 -0.00001 2.19490 A48 2.11839 -0.00001 0.00010 -0.00004 0.00006 2.11845 A49 1.95209 0.00000 0.00009 0.00000 0.00009 1.95218 A50 2.10145 -0.00000 -0.00015 0.00000 -0.00015 2.10130 A51 2.22955 0.00000 0.00007 -0.00000 0.00007 2.22961 A52 1.99817 -0.00001 -0.00010 -0.00002 -0.00012 1.99805 A53 2.09968 -0.00000 -0.00003 0.00000 -0.00002 2.09965 A54 2.18527 0.00001 0.00013 0.00002 0.00014 2.18541 A55 2.12099 -0.00001 0.00013 -0.00002 0.00011 2.12111 A56 2.07884 0.00001 -0.00005 0.00001 -0.00004 2.07880 A57 2.08335 0.00000 -0.00008 0.00001 -0.00007 2.08328 A58 2.10356 -0.00000 0.00003 -0.00001 0.00003 2.10359 A59 2.10852 -0.00000 0.00014 -0.00000 0.00013 2.10865 A60 2.07105 0.00000 -0.00016 0.00001 -0.00015 2.07090 A61 2.08760 0.00000 0.00002 -0.00000 0.00002 2.08761 A62 2.10127 -0.00000 -0.00002 -0.00000 -0.00003 2.10124 A63 2.09431 0.00000 0.00000 0.00001 0.00001 2.09432 A64 2.10049 0.00000 -0.00003 0.00001 -0.00002 2.10047 A65 2.09073 0.00000 0.00001 -0.00000 0.00001 2.09074 A66 2.09196 -0.00000 0.00002 -0.00001 0.00002 2.09198 A67 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A68 2.09380 0.00000 0.00002 0.00001 0.00002 2.09382 A69 2.10273 -0.00000 -0.00002 -0.00000 -0.00002 2.10271 A70 2.10471 -0.00000 0.00006 -0.00000 0.00005 2.10476 A71 2.07943 0.00000 -0.00003 0.00001 -0.00001 2.07941 A72 2.09905 -0.00000 -0.00003 -0.00001 -0.00004 2.09901 A73 3.14186 0.00000 -0.00000 0.00002 0.00002 3.14188 A74 3.14118 0.00002 -0.00002 0.00015 0.00013 3.14131 D1 -0.00840 0.00000 -0.00026 0.00035 0.00009 -0.00831 D2 3.07477 0.00000 -0.00003 0.00025 0.00021 3.07499 D3 0.00152 -0.00000 0.00030 -0.00033 -0.00003 0.00149 D4 3.12938 0.00000 0.00065 -0.00007 0.00058 3.12996 D5 -2.88635 0.00001 -0.00023 0.00078 0.00055 -2.88580 D6 -0.82187 0.00001 -0.00017 0.00079 0.00062 -0.82125 D7 1.29233 0.00002 -0.00028 0.00079 0.00051 1.29284 D8 0.00313 0.00001 0.00004 -0.00006 -0.00002 0.00311 D9 3.13563 -0.00000 0.00000 -0.00001 -0.00000 3.13562 D10 -0.01053 -0.00001 0.00004 0.00000 0.00005 -0.01048 D11 3.13048 -0.00000 -0.00006 0.00005 -0.00001 3.13048 D12 -0.01169 0.00001 0.00013 -0.00008 0.00005 -0.01164 D13 -3.03189 0.00002 -0.00032 0.00015 -0.00017 -3.03206 D14 0.00529 -0.00001 -0.00011 0.00009 -0.00002 0.00527 D15 -3.12738 0.00000 -0.00007 0.00003 -0.00004 -3.12742 D16 0.01473 -0.00000 -0.00012 0.00005 -0.00007 0.01466 D17 -3.12632 -0.00001 -0.00002 0.00000 -0.00001 -3.12633 D18 3.02264 -0.00001 0.00038 -0.00020 0.00018 3.02281 D19 -0.11841 -0.00001 0.00048 -0.00025 0.00023 -0.11818 D20 1.75581 -0.00000 0.00021 -0.00014 0.00007 1.75587 D21 -0.35396 -0.00001 0.00016 -0.00014 0.00002 -0.35394 D22 -2.44288 0.00000 0.00017 -0.00010 0.00007 -2.44281 D23 -1.23910 0.00000 -0.00033 0.00013 -0.00020 -1.23930 D24 2.93432 0.00000 -0.00038 0.00014 -0.00024 2.93407 D25 0.84540 0.00001 -0.00037 0.00017 -0.00019 0.84520 D26 0.01318 -0.00000 0.00013 -0.00027 -0.00013 0.01305 D27 -3.07289 -0.00000 -0.00007 -0.00017 -0.00024 -3.07313 D28 -0.01223 0.00000 0.00010 0.00001 0.00011 -0.01211 D29 3.14153 0.00000 -0.00040 0.00009 -0.00031 3.14122 D30 1.20708 0.00000 -0.00003 -0.00001 -0.00004 1.20703 D31 -0.89100 -0.00001 -0.00003 -0.00004 -0.00007 -0.89107 D32 -2.95738 -0.00000 -0.00008 0.00001 -0.00006 -2.95745 D33 -2.99510 0.00000 -0.00004 -0.00002 -0.00006 -2.99516 D34 1.19001 -0.00000 -0.00003 -0.00005 -0.00008 1.18992 D35 -0.87637 0.00000 -0.00008 0.00000 -0.00008 -0.87646 D36 -0.89368 0.00000 -0.00006 -0.00003 -0.00008 -0.89376 D37 -2.99175 -0.00000 -0.00005 -0.00005 -0.00010 -2.99186 D38 1.22505 0.00000 -0.00010 -0.00000 -0.00010 1.22495 D39 -0.08514 -0.00001 0.00018 -0.00000 0.00018 -0.08497 D40 -3.12105 -0.00001 0.00016 -0.00004 0.00013 -3.12092 D41 1.93221 0.00001 0.00010 0.00005 0.00015 1.93235 D42 -1.10369 0.00001 0.00009 0.00001 0.00009 -1.10360 D43 -2.24654 -0.00001 0.00026 -0.00002 0.00024 -2.24630 D44 1.00074 -0.00001 0.00024 -0.00005 0.00019 1.00093 D45 0.14821 -0.00000 -0.00002 -0.00015 -0.00017 0.14804 D46 -3.00323 -0.00000 0.00002 -0.00018 -0.00016 -3.00338 D47 -1.89136 -0.00001 0.00007 -0.00019 -0.00012 -1.89147 D48 1.24039 -0.00001 0.00012 -0.00022 -0.00010 1.24029 D49 2.30756 0.00000 -0.00008 -0.00013 -0.00021 2.30734 D50 -0.84388 0.00000 -0.00004 -0.00016 -0.00020 -0.84408 D51 -3.06569 -0.00000 0.00001 -0.00010 -0.00008 -3.06578 D52 0.01419 -0.00000 0.00012 -0.00006 0.00006 0.01425 D53 -0.02599 -0.00000 0.00003 -0.00006 -0.00003 -0.02602 D54 3.05389 -0.00000 0.00014 -0.00003 0.00011 3.05400 D55 0.01656 0.00000 -0.00009 0.00017 0.00009 0.01665 D56 3.10778 0.00001 -0.00007 0.00019 0.00012 3.10790 D57 -3.02048 0.00000 -0.00010 0.00013 0.00003 -3.02046 D58 0.07073 0.00001 -0.00009 0.00015 0.00006 0.07079 D59 3.13643 -0.00000 0.00006 -0.00009 -0.00003 3.13640 D60 -0.04737 -0.00000 0.00001 -0.00004 -0.00003 -0.04740 D61 0.05448 -0.00001 -0.00005 -0.00012 -0.00017 0.05431 D62 -3.12933 -0.00000 -0.00009 -0.00008 -0.00017 -3.12950 D63 -3.10547 0.00000 -0.00005 0.00012 0.00007 -3.10540 D64 0.07758 0.00001 -0.00006 0.00014 0.00008 0.07766 D65 0.07893 0.00000 0.00000 0.00007 0.00007 0.07901 D66 -3.02121 0.00000 -0.00001 0.00010 0.00009 -3.02112 D67 -0.03483 0.00000 -0.00005 0.00001 -0.00005 -0.03488 D68 3.06327 0.00000 -0.00004 -0.00002 -0.00006 3.06321 D69 3.05037 -0.00000 0.00012 -0.00010 0.00001 3.05038 D70 -0.03970 -0.00001 0.00010 -0.00012 -0.00002 -0.03972 D71 0.06138 -0.00000 -0.00020 0.00012 -0.00008 0.06130 D72 3.13988 0.00000 0.00004 0.00001 0.00005 3.13993 D73 -3.07052 -0.00000 -0.00024 0.00015 -0.00009 -3.07061 D74 0.00798 0.00000 -0.00000 0.00004 0.00003 0.00801 D75 0.00572 -0.00000 -0.00031 0.00026 -0.00004 0.00568 D76 3.13446 0.00000 0.00022 0.00018 0.00040 3.13486 D77 -3.12090 -0.00000 -0.00069 -0.00002 -0.00070 -3.12160 D78 0.00784 -0.00000 -0.00016 -0.00010 -0.00026 0.00758 D79 -2.99908 -0.00000 -0.00675 -0.00011 -0.00686 -3.00594 D80 0.13960 -0.00000 -0.00672 -0.00010 -0.00681 0.13279 D81 0.15606 -0.00001 -0.00731 -0.00003 -0.00733 0.14872 D82 -2.98845 -0.00000 -0.00727 -0.00001 -0.00728 -2.99573 D83 -3.14067 0.00000 -0.00016 0.00001 -0.00015 -3.14082 D84 0.01229 -0.00000 -0.00069 0.00002 -0.00067 0.01162 D85 0.00384 -0.00000 -0.00020 -0.00000 -0.00020 0.00364 D86 -3.12638 -0.00000 -0.00073 0.00000 -0.00072 -3.12710 D87 3.14077 -0.00000 0.00019 -0.00002 0.00017 3.14094 D88 0.00119 -0.00000 0.00005 -0.00001 0.00004 0.00123 D89 -0.00367 0.00000 0.00022 -0.00000 0.00022 -0.00345 D90 3.13993 0.00000 0.00009 0.00000 0.00009 3.14002 D91 -0.00147 0.00000 0.00002 0.00001 0.00003 -0.00144 D92 -3.13924 -0.00000 -0.00012 -0.00000 -0.00012 -3.13936 D93 3.12900 0.00000 0.00053 0.00000 0.00054 3.12954 D94 -0.00877 0.00000 0.00040 -0.00001 0.00039 -0.00838 D95 -0.00113 -0.00000 0.00014 -0.00001 0.00013 -0.00100 D96 -3.14098 -0.00000 0.00012 -0.00001 0.00010 -3.14087 D97 3.13666 0.00000 0.00028 -0.00000 0.00028 3.13694 D98 -0.00319 -0.00000 0.00025 -0.00000 0.00025 -0.00294 D99 0.00130 0.00000 -0.00012 0.00001 -0.00011 0.00119 D100 3.14136 0.00000 -0.00002 0.00001 -0.00001 3.14135 D101 3.14115 0.00000 -0.00009 0.00001 -0.00008 3.14106 D102 -0.00198 0.00000 0.00001 0.00001 0.00002 -0.00196 D103 0.00112 -0.00000 -0.00006 0.00000 -0.00006 0.00105 D104 3.14068 -0.00000 0.00007 -0.00001 0.00007 3.14075 D105 -3.13893 -0.00000 -0.00017 -0.00000 -0.00017 -3.13910 D106 0.00063 0.00000 -0.00003 -0.00001 -0.00004 0.00059 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.026416 0.000006 NO RMS Displacement 0.004282 0.000004 NO Predicted change in Energy=-7.430457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178825 5.338326 7.760396 2 9 0 -0.062333 7.402777 1.228225 3 9 0 2.940654 10.139854 4.857492 4 8 0 2.659577 5.910860 5.074195 5 1 0 1.711247 5.732788 5.009149 6 7 0 4.867490 6.187535 1.584610 7 7 0 4.826715 8.206422 2.605813 8 7 0 4.671275 7.212338 3.508148 9 7 0 1.847162 7.718956 8.777522 10 7 0 -0.028220 9.143821 16.001783 11 6 0 4.943678 7.540118 1.471992 12 6 0 4.687282 6.020664 2.882175 13 6 0 4.371926 7.503570 4.885066 14 6 0 2.860776 7.304217 5.166921 15 6 0 2.032043 8.088431 4.103094 16 6 0 1.298005 7.382373 3.146833 17 6 0 0.640014 8.093590 2.152284 18 6 0 0.647322 9.490892 2.116737 19 6 0 1.407344 10.184453 3.044883 20 6 0 2.095894 9.478133 3.995441 21 6 0 2.494549 7.835380 6.495270 22 6 0 2.160845 7.110478 7.622159 23 6 0 1.772772 5.494920 9.386711 24 6 0 1.637742 6.842674 9.765104 25 6 0 1.282868 7.313328 11.110858 26 6 0 1.214753 6.434145 12.200788 27 6 0 0.876724 6.900830 13.462200 28 6 0 0.603156 8.263291 13.646324 29 6 0 0.671128 9.152443 12.563562 30 6 0 1.009632 8.675286 11.307514 31 6 0 0.255137 8.748717 14.945346 32 1 0 5.097483 8.048932 0.530099 33 1 0 4.565215 5.086431 3.409299 34 1 0 1.270956 6.299418 3.122376 35 1 0 0.018275 9.989252 1.378118 36 1 0 2.491129 8.913294 6.616519 37 1 0 1.635080 4.616479 10.003804 38 1 0 1.434447 5.378862 12.078169 39 1 0 0.826685 6.218965 14.304444 40 1 0 0.457941 10.205740 12.713033 41 1 0 1.064815 9.352489 10.462111 42 1 0 4.663106 8.533672 5.077452 43 1 0 4.933886 6.830857 5.536981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207913 0.000000 3 F 5.662323 5.448036 0.000000 4 O 2.788295 4.942277 4.243861 0.000000 5 H 2.818437 4.497759 4.577845 0.967094 0.000000 6 N 6.788991 5.089890 5.481357 4.138675 4.679330 7 N 6.465835 5.142604 3.516453 4.007368 4.647691 8 N 5.273124 5.257505 3.658706 2.862390 3.633708 9 N 2.609970 7.793460 4.735304 4.200459 4.261920 10 N 9.342018 14.875833 11.575902 11.708479 11.640399 11 C 7.213621 5.013824 4.715118 4.565903 5.121185 12 C 5.527656 5.215806 4.890840 2.988076 3.669288 13 C 4.214914 5.748503 2.999883 2.346195 3.198480 14 C 3.325041 4.905875 2.853587 1.410860 1.953381 15 C 4.578262 3.622347 2.367072 2.465493 2.544189 16 C 5.122395 2.352019 3.637080 2.780999 2.521928 17 C 6.435087 1.350702 4.098572 4.168994 3.857798 18 C 7.172181 2.377664 3.632115 5.060865 4.860177 19 C 6.805601 3.632894 2.374570 4.893854 4.875246 20 C 5.596406 4.077073 1.376454 3.769202 3.899123 21 C 2.817003 5.870822 2.862154 2.398013 2.691284 22 C 1.777626 6.775718 4.174758 2.860059 2.987974 23 C 1.683538 8.577204 6.591903 4.422355 4.384451 24 C 2.564116 8.722515 6.054224 4.890506 4.884297 25 C 3.991111 9.974167 7.059893 6.348507 6.317631 26 C 4.674114 11.089019 8.404464 7.290382 7.242795 27 C 6.053715 12.280225 9.422955 8.632337 8.574078 28 C 6.758869 12.465655 9.285955 9.123826 9.068192 29 C 6.315936 11.493005 8.093777 8.399548 8.357334 30 C 5.008429 10.215697 6.890326 7.015600 6.987128 31 C 8.182595 13.786651 10.531479 10.548668 10.485423 32 H 8.254887 5.246770 5.267846 5.582433 6.073962 33 H 4.968939 5.615758 5.502140 2.661394 3.335031 34 H 4.822774 2.565710 4.532931 2.426694 2.018623 35 H 8.187341 2.592068 4.546319 6.104977 5.845342 36 H 3.766483 6.151060 2.191049 3.379608 3.647941 37 H 2.418595 9.362450 7.661378 5.198659 5.118450 38 H 4.381656 11.138127 8.779173 7.130191 7.083285 39 H 6.740058 13.159760 10.444479 9.415515 9.349937 40 H 7.154144 11.833347 8.238794 9.035765 8.995993 41 H 4.965258 9.504551 5.962421 6.589212 6.576846 42 H 4.855932 6.198810 2.365385 3.300497 4.069777 43 H 3.842081 6.622286 3.922262 2.496607 3.445252 6 7 8 9 10 6 N 0.000000 7 N 2.262835 0.000000 8 N 2.188314 1.351508 0.000000 9 N 7.950195 6.870615 5.999881 0.000000 10 N 15.510077 14.279395 13.487283 7.598503 0.000000 11 C 1.359401 1.320299 2.080282 7.936697 15.440416 12 C 1.320604 2.207568 1.346175 6.760591 14.286853 13 C 3.587553 2.428132 1.438863 4.644571 12.067855 14 C 4.255212 3.352336 2.457208 3.773044 11.363304 15 C 4.242160 3.172690 2.843773 4.692651 12.121771 16 C 4.075463 3.663817 3.396824 5.667408 13.042673 17 C 4.671921 4.212705 4.343505 6.744727 13.905328 18 C 5.385642 4.399588 4.829081 6.996101 13.905802 19 C 5.484557 3.974605 4.438618 6.255819 13.077653 20 C 4.931722 3.317483 3.464659 5.101457 12.197372 21 C 5.697440 4.550224 3.748228 2.375150 9.922206 22 C 6.680550 5.785472 4.820552 1.342946 8.896324 23 C 8.421981 7.915768 6.775570 2.307159 7.766417 24 C 8.819351 7.955175 6.963366 1.336804 6.853238 25 C 10.240426 9.257011 8.324223 2.434629 5.384311 26 C 11.229717 10.404364 9.386965 3.710719 4.830620 27 C 12.550384 11.626184 10.657336 4.853586 3.507052 28 C 12.960643 11.820938 10.974366 5.054611 2.592712 29 C 12.121778 10.831464 10.087898 4.215690 3.508636 30 C 10.752062 9.513651 8.739448 2.831411 4.830406 31 C 14.364634 13.170326 12.356060 6.452674 1.162952 32 H 2.151672 2.099216 3.122551 8.870934 16.335380 33 H 2.152507 3.232385 2.130845 6.567786 14.004739 34 H 3.913093 4.067791 3.541809 5.858990 13.253588 35 H 6.165272 5.273216 5.822258 7.953002 14.648156 36 H 6.196528 4.694719 4.160319 2.551680 9.720260 37 H 9.154208 8.820686 7.625648 3.342770 7.696697 38 H 11.070434 10.451225 9.342588 4.067019 5.631080 39 H 13.346283 12.522308 11.503376 5.817063 3.488066 40 H 12.626634 11.191039 10.556635 4.858218 3.489971 41 H 10.163035 8.785600 8.120615 2.473527 5.650331 42 H 4.212609 2.498571 2.051512 4.720574 11.904698 43 H 4.004935 3.239662 2.081023 4.562641 11.810351 11 12 13 14 15 11 C 0.000000 12 C 2.088803 0.000000 13 C 3.460825 2.511977 0.000000 14 C 4.248132 3.194322 1.550083 0.000000 15 C 3.962444 3.580028 2.535467 1.559974 0.000000 16 C 4.015085 3.662171 3.533430 2.555214 1.397055 17 C 4.392112 4.605447 4.662980 3.826608 2.396546 18 C 4.762340 5.380488 5.048342 4.357126 2.798207 19 C 4.687447 5.302982 4.400245 3.861511 2.429685 20 C 4.270078 4.461922 3.141759 2.585211 1.395327 21 C 5.596314 4.599536 2.495476 1.476742 2.449582 22 C 6.764119 5.480696 3.540492 2.560398 3.654696 23 C 8.768139 7.147011 5.572709 4.718468 5.891530 24 C 8.954962 7.572985 5.632701 4.780390 5.810830 25 C 10.313132 8.998457 6.952622 6.149818 7.090191 26 C 11.412061 9.953189 8.039354 7.276105 8.305256 27 C 12.677299 11.279715 9.281539 8.538785 9.504632 28 C 12.945172 11.729295 9.567678 8.827058 9.651194 29 C 11.994882 10.939231 8.681820 7.932263 8.635029 30 C 10.653770 9.568619 7.343418 6.558464 7.300233 31 C 14.316927 13.137971 10.941096 10.222208 11.006716 32 H 1.081532 3.132795 4.448549 5.201690 4.707949 33 H 3.149122 1.079606 2.838627 3.303471 3.988773 34 H 4.213312 3.436086 3.764713 2.778005 2.177527 35 H 5.501515 6.309636 6.118134 5.444653 3.885083 36 H 5.862317 5.209196 2.919358 2.197067 2.684859 37 H 9.606576 7.874343 6.482831 5.667602 6.857872 38 H 11.378784 9.775436 8.055054 7.314832 8.443975 39 H 13.541304 12.058680 10.146114 9.423886 10.441041 40 H 12.393078 11.491212 9.159589 8.434232 9.005101 41 H 9.957535 9.037630 6.742323 5.954824 6.555187 42 H 3.750361 3.336920 1.087616 2.183565 2.840793 43 H 4.126413 2.786614 1.092399 2.158425 3.472495 16 17 18 19 20 16 C 0.000000 17 C 1.388492 0.000000 18 C 2.435228 1.397773 0.000000 19 C 2.806066 2.399425 1.385682 0.000000 20 C 2.397701 2.726495 2.372351 1.369873 0.000000 21 C 3.584545 4.729429 5.032347 4.313390 3.017732 22 C 4.565848 5.761855 6.186016 5.564939 4.331639 23 C 6.536357 7.770017 8.371795 7.895824 6.710900 24 C 6.648925 7.779157 8.154232 7.508791 6.359604 25 C 7.964339 9.015438 9.275770 8.562640 7.481748 26 C 9.103855 10.200810 10.552429 9.896086 8.796022 27 C 10.335191 11.375101 11.639613 10.935458 9.886779 28 C 10.559269 11.495353 11.594841 10.804080 9.840918 29 C 9.602130 10.465030 10.452333 9.602724 8.691877 30 C 8.267497 9.181135 9.234006 8.408736 7.435788 31 C 11.923061 12.815606 12.856043 12.042007 11.127482 32 H 4.661291 4.743681 4.939696 4.949921 4.802161 33 H 4.001862 5.101989 6.034888 6.007893 5.072292 34 H 1.083568 2.134998 3.403782 3.888200 3.398086 35 H 3.400276 2.139959 1.090698 2.178467 3.380551 36 H 3.975674 4.901830 4.897068 3.942971 2.710222 37 H 7.401476 8.644468 9.324237 8.915200 7.742639 38 H 9.154313 10.321050 10.805484 10.232043 9.086915 39 H 11.227998 12.297320 12.620534 11.951568 10.886166 40 H 10.009460 10.771433 10.622070 9.714677 8.899928 41 H 7.579514 8.415374 8.356956 7.471597 6.549559 42 H 4.046812 4.993551 5.080218 4.178086 2.941654 43 H 4.385956 5.611418 6.094955 5.467510 4.175957 21 22 23 24 25 21 C 0.000000 22 C 1.380841 0.000000 23 C 3.789347 2.423689 0.000000 24 C 3.522982 2.222064 1.406362 0.000000 25 C 4.800454 3.603194 2.553291 1.469185 0.000000 26 C 6.012843 4.724019 3.018702 2.505668 1.401981 27 C 7.213104 5.983226 4.403305 3.775056 2.421553 28 C 7.409322 6.328186 5.213078 4.260562 2.791600 29 C 6.471761 5.550346 4.968247 3.755095 2.422172 30 C 5.105694 4.166024 3.792967 2.476291 1.402947 31 C 8.789365 7.742391 6.617313 5.690299 4.221359 32 H 6.511846 7.733167 9.798789 9.935301 11.271418 33 H 4.622510 5.256040 6.610148 7.214620 8.662960 34 H 3.902918 4.658086 6.335686 6.674990 8.052577 35 H 6.079172 7.201805 9.349590 9.103030 10.172806 36 H 1.084717 2.090586 4.458171 3.863849 4.921267 37 H 4.838370 3.488365 1.082322 2.238957 2.936429 38 H 6.190885 4.835511 2.715121 2.744876 2.168139 39 H 8.147256 6.872242 5.059982 4.653218 3.406571 40 H 6.958948 6.196574 5.914814 4.625195 3.407861 41 H 4.481248 3.780638 4.066759 2.667065 2.150953 42 H 2.683367 3.842178 6.013132 5.829785 7.022623 43 H 2.806733 3.480792 5.157305 5.361132 6.680630 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410270 1.401799 0.000000 29 C 2.795761 2.433020 1.402707 0.000000 30 C 2.421307 2.794465 2.409356 1.385612 0.000000 31 C 3.716276 2.449649 1.429760 2.451314 3.715976 32 H 12.405165 13.651821 13.866518 12.869133 11.543636 33 H 9.504326 10.860840 11.427469 10.746948 9.375706 34 H 9.079585 10.364800 10.726427 9.881069 8.526987 35 H 11.454280 12.502013 12.402819 11.235685 10.064899 36 H 6.241745 7.315714 7.307881 6.223899 4.925132 37 H 2.882242 4.213534 5.256620 5.296842 4.308684 38 H 1.084860 2.131427 3.386751 3.880487 3.411860 39 H 2.149946 1.084812 2.159249 3.414698 3.879249 40 H 3.880733 3.414537 2.159914 1.084999 2.149915 41 H 3.400326 3.878988 3.396866 2.147348 1.084599 42 H 8.187861 9.343815 9.485878 8.506504 7.223684 43 H 7.641705 8.903626 9.304222 8.540123 7.218084 31 32 33 34 35 31 C 0.000000 32 H 15.222923 0.000000 33 H 12.847937 4.165275 0.000000 34 H 12.116665 4.941965 3.522187 0.000000 35 H 13.625883 5.502939 6.988419 4.269252 0.000000 36 H 8.625318 6.677178 5.406752 4.531026 5.891819 37 H 6.587751 10.654627 7.231462 7.093583 10.289956 38 H 4.579017 12.405847 9.221526 9.004464 11.736794 39 H 2.671529 14.536887 11.574257 11.191179 13.489199 40 H 2.673437 13.213670 11.385802 10.387542 11.345504 41 H 4.595598 10.798451 8.955122 7.952071 9.166222 42 H 10.809800 4.593700 3.830899 4.507870 6.113774 43 H 10.681115 5.155516 2.775963 4.419253 7.171808 36 37 38 39 40 36 H 0.000000 37 H 5.537973 0.000000 38 H 6.590783 2.219115 0.000000 39 H 8.314685 4.660147 2.455901 0.000000 40 H 6.555285 6.321820 4.965417 4.308472 0.000000 41 H 4.125027 4.792185 4.305576 4.963790 2.482536 42 H 2.688926 6.984432 8.329892 10.257358 8.875885 43 H 3.386592 5.978135 7.559200 9.701130 9.106022 41 42 43 41 H 0.000000 42 H 6.527841 0.000000 43 H 6.751684 1.784396 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401502 0.0577715 0.0549329 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0430294057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.9982636840 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.006059 -0.003439 0.001851 Rot= 1.000000 0.000057 -0.000024 -0.000231 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3367 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2482 1731. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147274 A.U. after 8 cycles NFock= 8 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 -0.000008580 0.000057376 0.000002509 2 9 0.000008883 0.000006781 0.000001491 3 9 -0.000050017 -0.000055285 -0.000053149 4 8 0.000032330 0.000054212 0.000041166 5 1 -0.000031878 -0.000001196 -0.000016264 6 7 0.000023511 0.000007046 -0.000027221 7 7 0.000021264 0.000001732 -0.000004336 8 7 0.000043888 -0.000004658 -0.000004012 9 7 -0.000004782 0.000009212 0.000017249 10 7 0.000014506 -0.000006590 -0.000018880 11 6 -0.000038751 -0.000000724 0.000006201 12 6 -0.000031711 0.000007317 0.000035521 13 6 -0.000024722 0.000015394 -0.000002952 14 6 -0.000062372 -0.000051597 0.000015039 15 6 -0.000008177 -0.000004517 -0.000016832 16 6 0.000013818 -0.000014856 0.000027335 17 6 -0.000004762 0.000047385 -0.000000865 18 6 0.000004780 -0.000058034 -0.000005638 19 6 -0.000041310 0.000026227 -0.000035955 20 6 0.000101414 0.000036267 0.000098993 21 6 0.000028766 -0.000036026 -0.000033654 22 6 0.000005592 -0.000053620 -0.000014197 23 6 0.000004083 -0.000019828 -0.000018804 24 6 -0.000010140 0.000015781 0.000017975 25 6 0.000004755 0.000016776 -0.000017495 26 6 -0.000006285 0.000001912 0.000001350 27 6 -0.000000210 0.000017626 -0.000009530 28 6 0.000016110 -0.000014009 -0.000028404 29 6 -0.000000728 -0.000010161 0.000018168 30 6 0.000004418 -0.000014902 -0.000011152 31 6 -0.000029791 0.000015079 0.000041253 32 1 0.000003284 -0.000002470 -0.000005534 33 1 0.000006240 -0.000009910 -0.000000936 34 1 -0.000007350 -0.000006327 -0.000017670 35 1 -0.000005378 0.000016031 0.000000534 36 1 0.000006168 0.000008725 0.000014815 37 1 0.000004263 -0.000003278 0.000000731 38 1 0.000002329 -0.000008063 -0.000004938 39 1 -0.000000813 -0.000003941 0.000005200 40 1 0.000000202 0.000003466 0.000001411 41 1 0.000000815 0.000003839 -0.000000604 42 1 0.000002594 0.000014928 0.000007334 43 1 0.000013746 -0.000003121 -0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101414 RMS 0.000025381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091261 RMS 0.000012993 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= -1.05D-07 DEPred=-7.43D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.43D-02 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00029 0.00314 0.00515 0.00795 0.01106 Eigenvalues --- 0.01301 0.01530 0.01562 0.01766 0.01797 Eigenvalues --- 0.01822 0.01849 0.02007 0.02025 0.02062 Eigenvalues --- 0.02067 0.02123 0.02127 0.02156 0.02165 Eigenvalues --- 0.02166 0.02186 0.02196 0.02200 0.02222 Eigenvalues --- 0.02231 0.02301 0.02390 0.02474 0.02495 Eigenvalues --- 0.02511 0.02567 0.03354 0.03946 0.05509 Eigenvalues --- 0.05538 0.06092 0.06326 0.06880 0.07671 Eigenvalues --- 0.07885 0.08453 0.09233 0.11947 0.13018 Eigenvalues --- 0.15756 0.15776 0.15881 0.15975 0.16000 Eigenvalues --- 0.16003 0.16007 0.16014 0.16058 0.16100 Eigenvalues --- 0.16416 0.17267 0.20314 0.22040 0.22652 Eigenvalues --- 0.22889 0.23083 0.23685 0.23808 0.23887 Eigenvalues --- 0.24036 0.24256 0.24909 0.24976 0.25007 Eigenvalues --- 0.25130 0.25145 0.25661 0.25899 0.26974 Eigenvalues --- 0.28417 0.29452 0.32433 0.33426 0.34284 Eigenvalues --- 0.34413 0.34915 0.35040 0.35260 0.35294 Eigenvalues --- 0.35311 0.35383 0.35460 0.35617 0.35732 Eigenvalues --- 0.35907 0.35980 0.36356 0.38197 0.40277 Eigenvalues --- 0.40696 0.41161 0.41607 0.42329 0.42933 Eigenvalues --- 0.43398 0.44518 0.44852 0.45362 0.45946 Eigenvalues --- 0.46426 0.46657 0.46769 0.47970 0.48663 Eigenvalues --- 0.49372 0.50735 0.51659 0.52237 0.53813 Eigenvalues --- 0.54301 0.54819 0.56055 0.56870 0.59932 Eigenvalues --- 0.65941 0.85178 1.28286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.39405564D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74348 -0.74348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00344583 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35923 -0.00005 0.00006 -0.00009 -0.00003 3.35920 R2 3.18143 -0.00001 -0.00006 -0.00002 -0.00008 3.18135 R3 2.55246 -0.00001 -0.00000 -0.00001 -0.00001 2.55245 R4 2.60112 -0.00009 0.00005 -0.00008 -0.00002 2.60110 R5 1.82754 0.00003 -0.00003 0.00001 -0.00003 1.82752 R6 2.66614 -0.00005 0.00010 -0.00005 0.00005 2.66619 R7 2.56889 -0.00001 0.00001 -0.00000 0.00001 2.56890 R8 2.49558 0.00002 0.00002 0.00002 0.00004 2.49562 R9 2.55398 0.00001 0.00001 0.00000 0.00001 2.55399 R10 2.49500 0.00000 -0.00000 0.00000 -0.00000 2.49500 R11 2.54390 -0.00001 -0.00002 -0.00001 -0.00003 2.54387 R12 2.71906 0.00001 0.00002 0.00001 0.00003 2.71909 R13 2.53780 0.00001 -0.00004 0.00000 -0.00004 2.53777 R14 2.52619 -0.00001 0.00004 -0.00000 0.00004 2.52623 R15 2.19766 -0.00002 0.00001 -0.00000 0.00000 2.19766 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04016 0.00001 -0.00001 0.00000 -0.00000 2.04016 R18 2.92923 0.00002 -0.00005 0.00001 -0.00004 2.92919 R19 2.05530 0.00002 -0.00001 0.00001 0.00000 2.05530 R20 2.06433 0.00001 -0.00001 0.00000 -0.00000 2.06433 R21 2.94792 -0.00001 -0.00008 0.00002 -0.00006 2.94787 R22 2.79064 -0.00005 0.00001 -0.00006 -0.00006 2.79058 R23 2.64005 0.00000 -0.00001 -0.00000 -0.00002 2.64004 R24 2.63679 -0.00000 0.00002 0.00002 0.00004 2.63683 R25 2.62387 0.00002 -0.00000 0.00001 0.00001 2.62388 R26 2.04765 0.00001 0.00001 0.00001 0.00001 2.04766 R27 2.64141 -0.00004 0.00003 -0.00002 0.00000 2.64141 R28 2.61856 -0.00000 0.00001 0.00000 0.00002 2.61858 R29 2.06112 0.00001 -0.00000 0.00001 0.00001 2.06113 R30 2.58868 0.00005 -0.00004 0.00003 -0.00000 2.58868 R31 2.60941 -0.00002 0.00000 -0.00001 -0.00001 2.60940 R32 2.04982 0.00001 0.00000 0.00001 0.00001 2.04983 R33 2.65764 0.00002 0.00001 0.00001 0.00002 2.65766 R34 2.04529 0.00000 -0.00001 0.00000 -0.00001 2.04528 R35 2.77636 -0.00002 0.00003 -0.00002 0.00001 2.77636 R36 2.64936 -0.00000 0.00002 -0.00000 0.00002 2.64938 R37 2.65119 -0.00001 0.00002 -0.00001 0.00001 2.65119 R38 2.62068 -0.00000 0.00001 0.00000 0.00001 2.62069 R39 2.05009 0.00001 -0.00002 0.00000 -0.00001 2.05007 R40 2.64902 -0.00001 -0.00000 -0.00001 -0.00001 2.64900 R41 2.05000 0.00001 -0.00001 0.00000 -0.00001 2.04999 R42 2.65073 -0.00001 0.00000 -0.00001 -0.00001 2.65073 R43 2.70185 0.00003 -0.00002 0.00002 0.00000 2.70186 R44 2.61843 0.00001 -0.00001 0.00001 0.00000 2.61843 R45 2.05035 0.00000 -0.00001 0.00000 -0.00001 2.05034 R46 2.04960 0.00000 -0.00001 0.00000 -0.00001 2.04959 A1 1.55075 0.00001 -0.00001 0.00001 -0.00001 1.55074 A2 1.90298 -0.00001 0.00001 0.00002 0.00003 1.90301 A3 1.78726 -0.00000 0.00001 -0.00001 0.00000 1.78726 A4 1.78477 -0.00000 0.00003 -0.00000 0.00003 1.78479 A5 1.91696 0.00000 -0.00001 -0.00000 -0.00001 1.91695 A6 2.11059 0.00001 0.00001 0.00001 0.00002 2.11061 A7 2.24802 -0.00002 0.00002 -0.00004 -0.00002 2.24800 A8 1.95537 -0.00001 0.00006 -0.00002 0.00004 1.95541 A9 2.01089 0.00000 -0.00003 0.00001 -0.00002 2.01086 A10 2.15103 -0.00001 0.00001 -0.00002 -0.00000 2.15102 A11 2.12124 0.00000 0.00002 0.00001 0.00003 2.12126 A12 1.92480 -0.00001 0.00000 0.00000 0.00000 1.92480 A13 2.21995 -0.00000 0.00004 -0.00001 0.00003 2.21998 A14 2.13844 0.00001 -0.00004 0.00001 -0.00003 2.13840 A15 1.92921 0.00000 -0.00001 -0.00000 -0.00002 1.92920 A16 1.88102 0.00001 -0.00003 0.00001 -0.00002 1.88100 A17 1.91709 -0.00001 0.00003 -0.00004 -0.00000 1.91709 A18 1.92905 -0.00001 0.00005 0.00002 0.00007 1.92912 A19 1.88998 0.00001 -0.00001 0.00003 0.00001 1.89000 A20 1.91767 -0.00000 -0.00003 -0.00002 -0.00005 1.91762 A21 1.82770 0.00002 -0.00006 0.00006 0.00000 1.82770 A22 1.95616 0.00000 0.00001 0.00004 0.00005 1.95621 A23 1.95949 -0.00001 -0.00001 -0.00004 -0.00005 1.95944 A24 1.90631 -0.00001 0.00007 0.00002 0.00009 1.90639 A25 1.93807 -0.00002 0.00006 0.00002 0.00008 1.93815 A26 1.87639 0.00001 -0.00006 -0.00009 -0.00016 1.87623 A27 2.08501 0.00003 0.00007 0.00001 0.00008 2.08509 A28 2.12820 -0.00003 -0.00001 -0.00002 -0.00003 2.12817 A29 2.06529 0.00001 -0.00005 0.00001 -0.00004 2.06525 A30 2.07191 -0.00001 0.00005 -0.00001 0.00003 2.07194 A31 2.13373 0.00002 -0.00001 0.00007 0.00005 2.13378 A32 2.07594 -0.00001 -0.00003 -0.00006 -0.00008 2.07586 A33 2.06516 -0.00001 -0.00000 -0.00001 -0.00001 2.06515 A34 2.09047 -0.00001 0.00004 0.00000 0.00005 2.09051 A35 2.12679 0.00002 -0.00004 0.00000 -0.00003 2.12676 A36 2.07852 0.00000 0.00002 0.00002 0.00003 2.07855 A37 2.06119 0.00001 -0.00005 0.00001 -0.00004 2.06115 A38 2.14269 -0.00001 0.00003 -0.00003 0.00000 2.14270 A39 2.07419 -0.00001 -0.00002 -0.00002 -0.00004 2.07415 A40 2.04718 -0.00001 -0.00004 0.00000 -0.00004 2.04714 A41 2.08884 0.00002 0.00000 0.00001 0.00002 2.08886 A42 2.14607 -0.00001 0.00004 -0.00001 0.00003 2.14610 A43 2.22080 0.00000 0.00003 -0.00000 0.00002 2.22082 A44 2.04739 0.00001 -0.00004 0.00003 -0.00001 2.04738 A45 2.01495 -0.00001 0.00001 -0.00003 -0.00001 2.01494 A46 1.96834 0.00001 -0.00003 0.00003 -0.00000 1.96834 A47 2.19490 -0.00000 -0.00000 -0.00001 -0.00001 2.19489 A48 2.11845 -0.00001 0.00004 -0.00001 0.00003 2.11848 A49 1.95218 -0.00001 0.00007 -0.00001 0.00006 1.95225 A50 2.10130 0.00000 -0.00011 -0.00000 -0.00011 2.10119 A51 2.22961 0.00000 0.00005 0.00001 0.00006 2.22967 A52 1.99805 -0.00001 -0.00009 -0.00001 -0.00009 1.99796 A53 2.09965 -0.00001 -0.00002 -0.00002 -0.00003 2.09962 A54 2.18541 0.00001 0.00011 0.00002 0.00013 2.18554 A55 2.12111 -0.00001 0.00009 -0.00002 0.00007 2.12118 A56 2.07880 0.00001 -0.00003 0.00001 -0.00002 2.07877 A57 2.08328 0.00000 -0.00005 0.00001 -0.00004 2.08323 A58 2.10359 -0.00000 0.00002 -0.00000 0.00001 2.10360 A59 2.10865 -0.00000 0.00010 -0.00001 0.00009 2.10874 A60 2.07090 0.00000 -0.00011 0.00002 -0.00010 2.07080 A61 2.08761 0.00000 0.00001 -0.00000 0.00001 2.08763 A62 2.10124 -0.00000 -0.00002 0.00000 -0.00002 2.10123 A63 2.09432 -0.00000 0.00001 -0.00000 0.00000 2.09433 A64 2.10047 -0.00000 -0.00002 0.00000 -0.00001 2.10045 A65 2.09074 0.00000 0.00001 0.00001 0.00001 2.09075 A66 2.09198 -0.00000 0.00001 -0.00001 0.00000 2.09198 A67 2.08665 0.00000 -0.00000 -0.00000 -0.00000 2.08665 A68 2.09382 -0.00000 0.00002 0.00000 0.00002 2.09384 A69 2.10271 -0.00000 -0.00001 -0.00000 -0.00002 2.10270 A70 2.10476 -0.00000 0.00004 -0.00001 0.00003 2.10480 A71 2.07941 0.00000 -0.00001 0.00001 0.00000 2.07942 A72 2.09901 -0.00000 -0.00003 -0.00001 -0.00004 2.09897 A73 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 A74 3.14131 0.00002 0.00010 0.00008 0.00018 3.14150 D1 -0.00831 -0.00000 0.00007 -0.00017 -0.00010 -0.00841 D2 3.07499 0.00000 0.00016 -0.00002 0.00014 3.07512 D3 0.00149 0.00000 -0.00002 0.00018 0.00016 0.00165 D4 3.12996 0.00000 0.00043 0.00008 0.00051 3.13047 D5 -2.88580 0.00001 0.00041 0.00049 0.00090 -2.88490 D6 -0.82125 0.00000 0.00046 0.00057 0.00103 -0.82022 D7 1.29284 0.00002 0.00038 0.00045 0.00083 1.29367 D8 0.00311 0.00001 -0.00001 0.00017 0.00016 0.00327 D9 3.13562 -0.00000 -0.00000 0.00002 0.00001 3.13564 D10 -0.01048 -0.00001 0.00004 -0.00019 -0.00015 -0.01063 D11 3.13048 -0.00000 -0.00001 -0.00001 -0.00001 3.13046 D12 -0.01164 0.00001 0.00004 -0.00004 -0.00000 -0.01164 D13 -3.03206 0.00002 -0.00013 0.00019 0.00007 -3.03200 D14 0.00527 -0.00001 -0.00001 -0.00009 -0.00010 0.00517 D15 -3.12742 0.00000 -0.00003 0.00007 0.00004 -3.12737 D16 0.01466 0.00000 -0.00005 0.00015 0.00010 0.01477 D17 -3.12633 -0.00000 -0.00001 -0.00002 -0.00003 -3.12636 D18 3.02281 -0.00001 0.00013 -0.00010 0.00003 3.02285 D19 -0.11818 -0.00001 0.00017 -0.00027 -0.00010 -0.11828 D20 1.75587 -0.00001 0.00005 -0.00013 -0.00008 1.75580 D21 -0.35394 -0.00001 0.00002 -0.00016 -0.00014 -0.35408 D22 -2.44281 0.00000 0.00005 -0.00012 -0.00007 -2.44288 D23 -1.23930 0.00000 -0.00015 0.00015 0.00000 -1.23929 D24 2.93407 0.00000 -0.00018 0.00012 -0.00006 2.93401 D25 0.84520 0.00001 -0.00014 0.00015 0.00001 0.84521 D26 0.01305 0.00000 -0.00010 0.00011 0.00001 0.01306 D27 -3.07313 -0.00000 -0.00018 -0.00003 -0.00022 -3.07335 D28 -0.01211 0.00000 0.00009 0.00003 0.00012 -0.01199 D29 3.14122 0.00000 -0.00023 0.00001 -0.00022 3.14100 D30 1.20703 0.00000 -0.00003 -0.00001 -0.00004 1.20699 D31 -0.89107 -0.00001 -0.00005 -0.00010 -0.00015 -0.89121 D32 -2.95745 -0.00001 -0.00005 -0.00001 -0.00006 -2.95750 D33 -2.99516 0.00001 -0.00005 0.00001 -0.00003 -2.99520 D34 1.18992 -0.00000 -0.00006 -0.00007 -0.00014 1.18979 D35 -0.87646 -0.00000 -0.00006 0.00001 -0.00005 -0.87650 D36 -0.89376 0.00001 -0.00006 0.00002 -0.00004 -0.89380 D37 -2.99186 -0.00000 -0.00008 -0.00007 -0.00015 -2.99200 D38 1.22495 0.00000 -0.00007 0.00002 -0.00006 1.22489 D39 -0.08497 -0.00001 0.00013 -0.00003 0.00010 -0.08486 D40 -3.12092 -0.00001 0.00009 -0.00009 0.00000 -3.12092 D41 1.93235 0.00001 0.00011 0.00008 0.00019 1.93254 D42 -1.10360 0.00001 0.00007 0.00002 0.00009 -1.10351 D43 -2.24630 -0.00001 0.00018 0.00006 0.00024 -2.24606 D44 1.00093 -0.00001 0.00014 0.00000 0.00014 1.00107 D45 0.14804 -0.00001 -0.00012 -0.00062 -0.00075 0.14729 D46 -3.00338 -0.00000 -0.00012 -0.00047 -0.00058 -3.00396 D47 -1.89147 -0.00002 -0.00009 -0.00068 -0.00077 -1.89224 D48 1.24029 -0.00002 -0.00008 -0.00053 -0.00060 1.23968 D49 2.30734 0.00000 -0.00016 -0.00066 -0.00082 2.30652 D50 -0.84408 0.00000 -0.00015 -0.00051 -0.00066 -0.84474 D51 -3.06578 -0.00000 -0.00006 -0.00009 -0.00015 -3.06593 D52 0.01425 -0.00000 0.00005 -0.00013 -0.00009 0.01416 D53 -0.02602 -0.00000 -0.00002 -0.00003 -0.00005 -0.02607 D54 3.05400 -0.00001 0.00008 -0.00007 0.00001 3.05402 D55 0.01665 0.00000 0.00006 0.00010 0.00017 0.01681 D56 3.10790 0.00001 0.00009 0.00022 0.00031 3.10821 D57 -3.02046 0.00000 0.00002 0.00004 0.00006 -3.02039 D58 0.07079 0.00001 0.00005 0.00016 0.00020 0.07100 D59 3.13640 -0.00000 -0.00002 -0.00006 -0.00009 3.13632 D60 -0.04740 -0.00000 -0.00002 -0.00010 -0.00013 -0.04753 D61 0.05431 -0.00000 -0.00012 -0.00003 -0.00016 0.05415 D62 -3.12950 -0.00000 -0.00013 -0.00007 -0.00019 -3.12969 D63 -3.10540 0.00000 0.00005 0.00008 0.00013 -3.10527 D64 0.07766 0.00001 0.00006 0.00014 0.00020 0.07786 D65 0.07901 0.00000 0.00005 0.00011 0.00017 0.07918 D66 -3.02112 0.00000 0.00006 0.00017 0.00024 -3.02088 D67 -0.03488 0.00000 -0.00004 0.00001 -0.00003 -0.03491 D68 3.06321 0.00000 -0.00005 -0.00005 -0.00010 3.06311 D69 3.05038 -0.00000 0.00001 -0.00003 -0.00002 3.05036 D70 -0.03972 -0.00001 -0.00002 -0.00015 -0.00016 -0.03988 D71 0.06130 -0.00000 -0.00006 0.00007 0.00001 0.06132 D72 3.13993 0.00000 0.00003 0.00024 0.00027 3.14020 D73 -3.07061 -0.00000 -0.00007 -0.00008 -0.00015 -3.07076 D74 0.00801 0.00000 0.00002 0.00008 0.00011 0.00812 D75 0.00568 -0.00000 -0.00003 -0.00017 -0.00020 0.00548 D76 3.13486 -0.00000 0.00030 -0.00014 0.00016 3.13502 D77 -3.12160 -0.00000 -0.00052 -0.00006 -0.00058 -3.12218 D78 0.00758 -0.00000 -0.00019 -0.00003 -0.00022 0.00736 D79 -3.00594 -0.00000 -0.00510 0.00004 -0.00506 -3.01100 D80 0.13279 -0.00000 -0.00506 0.00007 -0.00500 0.12779 D81 0.14872 -0.00000 -0.00545 0.00002 -0.00544 0.14329 D82 -2.99573 -0.00000 -0.00541 0.00004 -0.00537 -3.00110 D83 -3.14082 0.00000 -0.00011 0.00004 -0.00007 -3.14089 D84 0.01162 0.00000 -0.00050 0.00006 -0.00044 0.01118 D85 0.00364 -0.00000 -0.00015 0.00002 -0.00013 0.00351 D86 -3.12710 0.00000 -0.00054 0.00003 -0.00051 -3.12761 D87 3.14094 -0.00000 0.00013 -0.00004 0.00008 3.14103 D88 0.00123 -0.00000 0.00003 -0.00003 -0.00000 0.00122 D89 -0.00345 0.00000 0.00016 -0.00002 0.00015 -0.00330 D90 3.14002 -0.00000 0.00007 -0.00001 0.00006 3.14008 D91 -0.00144 0.00000 0.00002 0.00000 0.00002 -0.00142 D92 -3.13936 -0.00000 -0.00009 -0.00000 -0.00009 -3.13945 D93 3.12954 0.00000 0.00040 -0.00001 0.00039 3.12992 D94 -0.00838 -0.00000 0.00029 -0.00002 0.00027 -0.00811 D95 -0.00100 -0.00000 0.00010 -0.00002 0.00008 -0.00092 D96 -3.14087 -0.00000 0.00008 -0.00003 0.00005 -3.14082 D97 3.13694 -0.00000 0.00021 -0.00002 0.00019 3.13713 D98 -0.00294 -0.00000 0.00019 -0.00002 0.00016 -0.00278 D99 0.00119 0.00000 -0.00008 0.00002 -0.00006 0.00112 D100 3.14135 0.00000 -0.00001 0.00001 0.00001 3.14136 D101 3.14106 0.00000 -0.00006 0.00003 -0.00003 3.14103 D102 -0.00196 0.00000 0.00002 0.00002 0.00004 -0.00192 D103 0.00105 -0.00000 -0.00005 -0.00000 -0.00005 0.00100 D104 3.14075 -0.00000 0.00005 -0.00001 0.00004 3.14079 D105 -3.13910 -0.00000 -0.00013 0.00000 -0.00012 -3.13923 D106 0.00059 0.00000 -0.00003 -0.00000 -0.00003 0.00056 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.021016 0.000006 NO RMS Displacement 0.003446 0.000004 NO Predicted change in Energy=-6.970639D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180013 5.338392 7.760404 2 9 0 -0.063311 7.400063 1.229627 3 9 0 2.939245 10.139991 4.857058 4 8 0 2.661714 5.910856 5.074618 5 1 0 1.713592 5.731950 5.009039 6 7 0 4.868444 6.188601 1.584444 7 7 0 4.826040 8.207723 2.605087 8 7 0 4.671816 7.213749 3.507763 9 7 0 1.847425 7.718908 8.777419 10 7 0 -0.028278 9.144288 16.001446 11 6 0 4.943233 7.541232 1.471401 12 6 0 4.688701 6.021932 2.882119 13 6 0 4.372584 7.505066 4.884707 14 6 0 2.861708 7.304436 5.167002 15 6 0 2.031898 8.087760 4.103402 16 6 0 1.297962 7.381026 3.147575 17 6 0 0.638832 8.091584 2.153304 18 6 0 0.644817 9.488895 2.117750 19 6 0 1.404767 10.183209 3.045405 20 6 0 2.094542 9.477523 3.995544 21 6 0 2.495263 7.835490 6.495302 22 6 0 2.161630 7.110527 7.622169 23 6 0 1.773569 5.494892 9.386588 24 6 0 1.637905 6.842594 9.764979 25 6 0 1.282753 7.313263 11.110658 26 6 0 1.208647 6.433175 12.199477 27 6 0 0.870544 6.899983 13.460830 28 6 0 0.602919 8.263470 13.646044 29 6 0 0.676794 9.153509 12.564400 30 6 0 1.015296 8.676213 11.308403 31 6 0 0.254907 8.749030 14.945019 32 1 0 5.096292 8.049915 0.529313 33 1 0 4.567691 5.087751 3.409576 34 1 0 1.271732 6.298042 3.123191 35 1 0 0.014777 9.986636 1.379554 36 1 0 2.491442 8.913414 6.616511 37 1 0 1.636444 4.616361 10.003671 38 1 0 1.423326 5.376960 12.076073 39 1 0 0.815789 6.217372 14.302172 40 1 0 0.468203 10.207605 12.714679 41 1 0 1.075037 9.354133 10.463888 42 1 0 4.662968 8.535458 5.076749 43 1 0 4.935329 6.833024 5.536636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206527 0.000000 3 F 5.662261 5.448009 0.000000 4 O 2.788045 4.942414 4.243812 0.000000 5 H 2.818235 4.497103 4.577789 0.967080 0.000000 6 N 6.789183 5.090750 5.481359 4.138614 4.678619 7 N 6.466205 5.142952 3.516395 4.007305 4.647125 8 N 5.273613 5.257950 3.658591 2.862355 3.633269 9 N 2.609940 7.792416 4.735287 4.200340 4.262230 10 N 9.342172 14.874481 11.575621 11.708403 11.640927 11 C 7.213837 5.014365 4.715102 4.565811 5.120446 12 C 5.527966 5.216473 4.890746 2.987987 3.668672 13 C 4.215623 5.748721 2.999675 2.346199 3.198381 14 C 3.325022 4.905894 2.853497 1.410886 1.953417 15 C 4.577622 3.622348 2.367051 2.465530 2.543882 16 C 5.121382 2.352010 3.637036 2.781135 2.521358 17 C 6.433885 1.350698 4.098555 4.169137 3.857227 18 C 7.170986 2.377694 3.632097 5.060959 4.859677 19 C 6.804739 3.632933 2.374569 4.893938 4.874930 20 C 5.595881 4.077066 1.376442 3.769244 3.898925 21 C 2.816977 5.870539 2.862112 2.397971 2.691630 22 C 1.777613 6.774864 4.174707 2.859949 2.988254 23 C 1.683497 8.575536 6.591842 4.422093 4.384373 24 C 2.564142 8.721074 6.054255 4.890379 4.884489 25 C 3.991164 9.972673 7.059877 6.348390 6.317906 26 C 4.674128 11.085593 8.405151 7.290256 7.242175 27 C 6.053770 12.276990 9.423485 8.632219 8.573670 28 C 6.758999 12.464219 9.285797 9.123748 9.068630 29 C 6.316103 11.493451 8.092895 8.399496 8.358558 30 C 5.008584 10.216343 6.889417 7.015551 6.988440 31 C 8.182736 13.785244 10.531257 10.548590 10.485907 32 H 8.255042 5.247309 5.267889 5.582343 6.073185 33 H 4.969258 5.616506 5.502015 2.661318 3.334540 34 H 4.821788 2.565614 4.532931 2.426938 2.017949 35 H 8.185943 2.592091 4.546324 6.105060 5.844783 36 H 3.766465 6.151058 2.191048 3.379613 3.648388 37 H 2.418480 9.360663 7.661292 5.198313 5.118285 38 H 4.381673 11.133212 8.780583 7.130148 7.081895 39 H 6.740062 13.155341 10.445390 9.415367 9.349011 40 H 7.154325 11.835168 8.237282 9.035711 8.997743 41 H 4.965477 9.507144 5.960652 6.589227 6.579007 42 H 4.856778 6.198966 2.365166 3.300539 4.069774 43 H 3.843284 6.622557 3.922016 2.496634 3.445332 6 7 8 9 10 6 N 0.000000 7 N 2.262822 0.000000 8 N 2.188321 1.351515 0.000000 9 N 7.950302 6.870864 6.000137 0.000000 10 N 15.510124 14.279496 13.487401 7.598456 0.000000 11 C 1.359405 1.320298 2.080309 7.936844 15.440464 12 C 1.320624 2.207553 1.346159 6.760706 14.286908 13 C 3.587575 2.428171 1.438881 4.644929 12.067997 14 C 4.255209 3.352303 2.457191 3.773018 11.363197 15 C 4.242399 3.172786 2.843914 4.692176 12.121222 16 C 4.075979 3.664022 3.397147 5.666676 13.041856 17 C 4.672747 4.213111 4.343974 6.743774 13.904110 18 C 5.386592 4.400173 4.829611 6.995020 13.904274 19 C 5.485286 3.975115 4.439040 6.254976 13.076391 20 C 4.932033 3.317657 3.464815 5.100993 12.196684 21 C 5.697435 4.550259 3.748244 2.375151 9.922096 22 C 6.680638 5.785675 4.820791 1.342928 8.896301 23 C 8.422169 7.916172 6.776052 2.307117 7.766666 24 C 8.819595 7.955617 6.963844 1.336824 6.853283 25 C 10.240645 9.257412 8.324642 2.434626 5.384354 26 C 11.230889 10.406098 9.388756 3.711014 4.830641 27 C 12.551407 11.627695 10.658877 4.853789 3.507067 28 C 12.960787 11.821193 10.974634 5.054587 2.592715 29 C 12.121058 10.830451 10.086899 4.215410 3.508632 30 C 10.751295 9.512569 8.738359 2.831033 4.830404 31 C 14.364731 13.170505 12.356253 6.452639 1.162954 32 H 2.151675 2.099232 3.122582 8.871075 16.335415 33 H 2.152541 3.232363 2.130810 6.567844 14.004771 34 H 3.913574 4.067975 3.542172 5.858377 13.252947 35 H 6.166452 5.273966 5.822902 7.951704 14.646199 36 H 6.196487 4.694665 4.160193 2.551691 9.720046 37 H 9.154297 8.821023 7.626056 3.342754 7.697190 38 H 11.072573 10.454246 9.345716 4.067640 5.631028 39 H 13.347863 12.524592 11.505693 5.817368 3.488097 40 H 12.625239 11.189018 10.554659 4.857765 3.489983 41 H 10.161449 8.783224 8.118234 2.472796 5.650301 42 H 4.212619 2.498623 2.051514 4.721122 11.904935 43 H 4.004945 3.239710 2.081038 4.563180 11.810656 11 12 13 14 15 11 C 0.000000 12 C 2.088824 0.000000 13 C 3.460867 2.511966 0.000000 14 C 4.248092 3.194278 1.550061 0.000000 15 C 3.962574 3.580193 2.535504 1.559944 0.000000 16 C 4.015374 3.662611 3.533598 2.555241 1.397047 17 C 4.392692 4.606091 4.663203 3.826637 2.396566 18 C 4.763143 5.381179 5.048551 4.357109 2.798211 19 C 4.688099 5.303501 4.400388 3.861501 2.429724 20 C 4.270311 4.462117 3.141762 2.585182 1.395350 21 C 5.596314 4.599484 2.495502 1.476713 2.449395 22 C 6.764227 5.480803 3.540859 2.560382 3.654249 23 C 8.768378 7.147298 5.573384 4.718411 5.890819 24 C 8.955263 7.573282 5.633329 4.780417 5.810260 25 C 10.313407 8.998715 6.953151 6.149815 7.089619 26 C 11.413437 9.954550 8.041475 7.276497 8.304326 27 C 12.678502 11.280888 9.283335 8.539081 9.503737 28 C 12.945343 11.729458 9.567998 8.827006 9.650641 29 C 11.994022 10.938406 8.680663 7.931860 8.634849 30 C 10.652862 9.567725 7.342128 6.558034 7.300122 31 C 14.317037 13.138080 10.941325 10.222126 11.006163 32 H 1.081534 3.132818 4.448603 5.201660 4.708085 33 H 3.149147 1.079606 2.838572 3.303425 3.988947 34 H 4.213532 3.436573 3.764987 2.778132 2.177557 35 H 5.502555 6.310479 6.118395 5.444628 3.885081 36 H 5.862280 5.209060 2.919124 2.197040 2.684884 37 H 9.606735 7.874541 6.483431 5.667485 6.857125 38 H 11.381251 9.777906 8.058704 7.315693 8.442883 39 H 13.543156 12.060483 10.148773 9.424374 10.439932 40 H 12.391398 11.489634 9.157312 8.433545 9.005163 41 H 9.955620 9.035781 6.739445 5.954027 6.555536 42 H 3.750409 3.336896 1.087616 2.183597 2.840840 43 H 4.126471 2.786603 1.092399 2.158417 3.472526 16 17 18 19 20 16 C 0.000000 17 C 1.388496 0.000000 18 C 2.435210 1.397776 0.000000 19 C 2.806079 2.399457 1.385691 0.000000 20 C 2.397685 2.726494 2.372328 1.369872 0.000000 21 C 3.584319 4.729151 5.031984 4.313092 3.017555 22 C 4.565204 5.761065 6.185142 5.564260 4.331233 23 C 6.535211 7.768580 8.370313 7.894741 6.710270 24 C 6.647970 7.777899 8.152867 7.507779 6.359068 25 C 7.963386 9.014134 9.274305 8.561530 7.481168 26 C 9.101831 10.198069 10.549718 9.894355 8.795305 27 C 10.333311 11.372500 11.636962 10.933712 9.886027 28 C 10.558392 11.494082 11.593316 10.802866 9.840275 29 C 9.602299 10.465183 10.452081 9.602161 8.691391 30 C 8.267800 9.181468 9.233948 8.408321 7.435373 31 C 11.922209 12.814351 12.854503 12.040758 11.126812 32 H 4.661548 4.744263 4.940590 4.950658 4.802429 33 H 4.002360 5.102662 6.035546 6.008361 5.072467 34 H 1.083576 2.134956 3.403745 3.888223 3.398105 35 H 3.400245 2.139943 1.090702 2.178479 3.380536 36 H 3.975692 4.901814 4.896943 3.942847 2.710206 37 H 7.400270 8.642955 9.322695 8.914087 7.741985 38 H 9.151506 10.317265 10.801956 10.230021 9.086258 39 H 11.225489 12.293859 12.617140 11.949459 10.885328 40 H 10.010371 10.772618 10.622741 9.714557 8.899512 41 H 7.580981 8.417250 8.358304 7.471946 6.549357 42 H 4.046937 4.993719 5.080379 4.178196 2.941650 43 H 4.386155 5.611666 6.095155 5.467618 4.175932 21 22 23 24 25 21 C 0.000000 22 C 1.380837 0.000000 23 C 3.789297 2.423642 0.000000 24 C 3.523023 2.222096 1.406373 0.000000 25 C 4.800460 3.603204 2.553389 1.469188 0.000000 26 C 6.013276 4.724270 3.018586 2.505727 1.401990 27 C 7.213423 5.983410 4.403316 3.775109 2.421575 28 C 7.409268 6.328185 5.213292 4.260605 2.791639 29 C 6.471318 5.550149 4.968590 3.755106 2.422200 30 C 5.105199 4.165786 3.793304 2.476279 1.402950 31 C 8.789281 7.742378 6.617545 5.690342 4.221400 32 H 6.511863 7.733260 9.798977 9.935572 11.271673 33 H 4.622416 5.256110 6.610412 7.214864 8.663162 34 H 3.902808 4.657559 6.334589 6.674126 8.051734 35 H 6.078744 7.200780 9.347818 9.101368 10.170992 36 H 1.084725 2.090581 4.458134 3.863894 4.921257 37 H 4.838286 3.488300 1.082318 2.238993 2.936631 38 H 6.191802 4.836073 2.714757 2.745046 2.168192 39 H 8.147770 6.872514 5.059871 4.653267 3.406581 40 H 6.958200 6.196228 5.915221 4.625174 3.407872 41 H 4.480289 3.780187 4.067218 2.667043 2.150955 42 H 2.683503 3.842692 6.014015 5.830634 7.023366 43 H 2.806759 3.481359 5.158434 5.362087 6.681441 26 27 28 29 30 26 C 0.000000 27 C 1.386807 0.000000 28 C 2.410279 1.401793 0.000000 29 C 2.795756 2.433003 1.402705 0.000000 30 C 2.421285 2.794440 2.409353 1.385613 0.000000 31 C 3.716289 2.449653 1.429761 2.451313 3.715975 32 H 12.406465 13.652964 13.866674 12.868302 11.542771 33 H 9.505562 10.861896 11.427593 10.746174 9.374862 34 H 9.077511 10.362918 10.725700 9.881501 8.527552 35 H 11.450902 12.498680 12.400887 11.235353 10.064804 36 H 6.242328 7.316141 7.307755 6.223180 4.924339 37 H 2.881907 4.213488 5.257039 5.297544 4.309356 38 H 1.084853 2.131366 3.386712 3.880476 3.411873 39 H 2.149938 1.084809 2.159243 3.414684 3.879221 40 H 3.880724 3.414526 2.159920 1.084995 2.149903 41 H 3.400312 3.878960 3.396846 2.147324 1.084596 42 H 8.190554 9.346126 9.486348 8.505085 7.222107 43 H 7.644703 8.906167 9.304754 8.538690 7.216460 31 32 33 34 35 31 C 0.000000 32 H 15.223020 0.000000 33 H 12.848016 4.165304 0.000000 34 H 12.115976 4.942118 3.522807 0.000000 35 H 13.623919 5.504143 6.989212 4.269184 0.000000 36 H 8.625146 6.677189 5.406565 4.531131 5.891638 37 H 6.588211 10.654732 7.231632 7.092395 10.288102 38 H 4.578964 12.408184 9.223819 9.001414 11.732375 39 H 2.671541 14.538658 11.575900 11.188565 13.484918 40 H 2.673453 13.212039 11.384360 10.388791 11.346342 41 H 4.595574 10.796631 8.953432 7.953879 9.167842 42 H 10.810151 4.593768 3.830826 4.508093 6.113988 43 H 10.681530 5.155582 2.775882 4.419600 7.172059 36 37 38 39 40 36 H 0.000000 37 H 5.537918 0.000000 38 H 6.591979 2.217832 0.000000 39 H 8.315398 4.659809 2.455792 0.000000 40 H 6.554088 6.322687 4.965402 4.308470 0.000000 41 H 4.123438 4.793063 4.305618 4.963759 2.482484 42 H 2.688725 6.985250 8.334381 10.260737 8.872998 43 H 3.386257 5.979183 7.564292 9.704857 9.103148 41 42 43 41 H 0.000000 42 H 6.524165 0.000000 43 H 6.748010 1.784365 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400956 0.0577727 0.0549400 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0555342716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0107719605 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.004559 -0.002627 0.001442 Rot= 1.000000 0.000044 -0.000017 -0.000175 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2326 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2858 1727. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147284 A.U. after 8 cycles NFock= 8 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 0.000008612 0.000059157 -0.000001645 2 9 0.000005405 0.000010453 0.000003504 3 9 -0.000044718 -0.000046920 -0.000052281 4 8 0.000042872 0.000072070 0.000028036 5 1 -0.000041739 -0.000002103 -0.000014736 6 7 -0.000001824 0.000004091 -0.000016107 7 7 0.000010580 0.000014954 0.000003291 8 7 0.000034454 0.000005727 -0.000005925 9 7 -0.000003801 0.000003582 0.000028831 10 7 0.000009320 -0.000009113 -0.000023645 11 6 -0.000018931 -0.000015943 0.000020535 12 6 -0.000009545 0.000001065 0.000017090 13 6 -0.000013651 0.000017482 -0.000012310 14 6 -0.000056525 -0.000078248 0.000016269 15 6 -0.000010894 0.000020368 -0.000027922 16 6 0.000004958 -0.000030793 0.000024289 17 6 0.000003905 0.000048784 0.000007893 18 6 0.000002983 -0.000057601 -0.000010796 19 6 -0.000041366 0.000023732 -0.000042381 20 6 0.000092453 0.000022117 0.000104163 21 6 0.000024787 -0.000023047 -0.000021262 22 6 -0.000004461 -0.000057481 -0.000020250 23 6 -0.000013233 -0.000024302 -0.000001460 24 6 0.000002123 0.000021898 -0.000000471 25 6 0.000005586 0.000010944 -0.000015518 26 6 -0.000008568 0.000006845 0.000010794 27 6 0.000002166 0.000012085 -0.000019389 28 6 0.000009409 -0.000009450 -0.000024704 29 6 0.000000797 -0.000017728 0.000012906 30 6 0.000000735 -0.000006293 -0.000006244 31 6 -0.000018890 0.000018012 0.000045936 32 1 0.000001870 -0.000001676 -0.000002982 33 1 0.000006359 -0.000012711 -0.000005261 34 1 -0.000002487 -0.000004734 -0.000018810 35 1 -0.000002222 0.000017325 0.000001185 36 1 0.000006629 0.000004991 0.000014242 37 1 0.000003051 -0.000001876 0.000000955 38 1 0.000003847 -0.000008275 -0.000005393 39 1 -0.000001066 -0.000003872 0.000007040 40 1 -0.000000277 0.000005129 0.000002604 41 1 0.000001962 0.000002445 -0.000001233 42 1 -0.000002973 0.000015181 0.000008261 43 1 0.000012304 -0.000006271 -0.000007099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104163 RMS 0.000025237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083421 RMS 0.000012761 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -9.64D-08 DEPred=-6.97D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.08D-02 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00030 0.00314 0.00516 0.00708 0.01106 Eigenvalues --- 0.01296 0.01510 0.01559 0.01701 0.01794 Eigenvalues --- 0.01821 0.01845 0.02005 0.02024 0.02062 Eigenvalues --- 0.02070 0.02123 0.02127 0.02164 0.02165 Eigenvalues --- 0.02166 0.02184 0.02196 0.02200 0.02228 Eigenvalues --- 0.02246 0.02301 0.02401 0.02452 0.02507 Eigenvalues --- 0.02538 0.02715 0.03423 0.03887 0.05513 Eigenvalues --- 0.05535 0.06170 0.06355 0.06913 0.07570 Eigenvalues --- 0.07956 0.08451 0.09231 0.11957 0.13038 Eigenvalues --- 0.15759 0.15777 0.15852 0.15975 0.16000 Eigenvalues --- 0.16003 0.16007 0.16014 0.16061 0.16100 Eigenvalues --- 0.16404 0.17225 0.20124 0.22043 0.22700 Eigenvalues --- 0.22791 0.23044 0.23691 0.23819 0.24013 Eigenvalues --- 0.24242 0.24315 0.24868 0.24963 0.25014 Eigenvalues --- 0.25134 0.25215 0.25667 0.25899 0.27065 Eigenvalues --- 0.28321 0.29133 0.32578 0.33927 0.34407 Eigenvalues --- 0.34681 0.34916 0.35072 0.35260 0.35297 Eigenvalues --- 0.35312 0.35384 0.35506 0.35619 0.35734 Eigenvalues --- 0.35906 0.36177 0.36351 0.38224 0.40310 Eigenvalues --- 0.40621 0.41194 0.41619 0.42328 0.42733 Eigenvalues --- 0.43655 0.44557 0.45227 0.45369 0.46015 Eigenvalues --- 0.46425 0.46675 0.46727 0.48255 0.48527 Eigenvalues --- 0.49353 0.51143 0.51688 0.52245 0.53730 Eigenvalues --- 0.54347 0.54952 0.56051 0.56499 0.59743 Eigenvalues --- 0.63724 0.81395 1.27907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.26064509D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07118 -1.43787 0.36669 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229388 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35920 -0.00005 -0.00006 -0.00007 -0.00013 3.35907 R2 3.18135 0.00000 -0.00005 0.00000 -0.00005 3.18130 R3 2.55245 -0.00001 -0.00001 -0.00000 -0.00001 2.55244 R4 2.60110 -0.00008 -0.00005 -0.00007 -0.00012 2.60098 R5 1.82752 0.00004 -0.00001 0.00002 0.00001 1.82752 R6 2.66619 -0.00007 0.00001 -0.00006 -0.00006 2.66613 R7 2.56890 -0.00001 0.00000 -0.00000 0.00000 2.56890 R8 2.49562 0.00000 0.00003 0.00001 0.00004 2.49566 R9 2.55399 -0.00000 0.00001 0.00001 0.00002 2.55401 R10 2.49500 0.00000 -0.00000 -0.00000 -0.00000 2.49500 R11 2.54387 0.00001 -0.00002 0.00000 -0.00002 2.54385 R12 2.71909 -0.00000 0.00003 0.00001 0.00003 2.71912 R13 2.53777 0.00001 -0.00002 0.00002 0.00000 2.53777 R14 2.52623 -0.00002 0.00002 -0.00000 0.00002 2.52625 R15 2.19766 -0.00003 -0.00000 -0.00001 -0.00001 2.19766 R16 2.04380 0.00000 0.00000 0.00000 0.00001 2.04381 R17 2.04016 0.00001 0.00000 0.00000 0.00001 2.04016 R18 2.92919 0.00002 -0.00002 0.00003 0.00001 2.92920 R19 2.05530 0.00002 0.00000 0.00001 0.00001 2.05531 R20 2.06433 0.00001 0.00000 0.00001 0.00001 2.06434 R21 2.94787 0.00000 -0.00002 0.00000 -0.00002 2.94785 R22 2.79058 -0.00003 -0.00006 -0.00002 -0.00009 2.79050 R23 2.64004 0.00001 -0.00001 0.00000 -0.00001 2.64003 R24 2.63683 -0.00001 0.00003 0.00000 0.00004 2.63686 R25 2.62388 0.00001 0.00001 0.00001 0.00002 2.62389 R26 2.04766 0.00001 0.00001 0.00001 0.00002 2.04768 R27 2.64141 -0.00004 -0.00001 -0.00003 -0.00004 2.64138 R28 2.61858 -0.00001 0.00001 0.00000 0.00001 2.61859 R29 2.06113 0.00001 0.00001 0.00001 0.00001 2.06114 R30 2.58868 0.00005 0.00002 0.00004 0.00005 2.58873 R31 2.60940 -0.00001 -0.00001 0.00001 -0.00000 2.60940 R32 2.04983 0.00001 0.00001 0.00000 0.00002 2.04985 R33 2.65766 0.00002 0.00002 0.00001 0.00003 2.65769 R34 2.04528 0.00000 -0.00000 0.00000 0.00000 2.04529 R35 2.77636 -0.00001 -0.00001 -0.00000 -0.00001 2.77635 R36 2.64938 -0.00000 0.00001 0.00000 0.00001 2.64939 R37 2.65119 -0.00000 -0.00000 -0.00001 -0.00001 2.65118 R38 2.62069 -0.00001 0.00001 -0.00000 0.00001 2.62069 R39 2.05007 0.00001 -0.00001 0.00000 -0.00000 2.05007 R40 2.64900 -0.00001 -0.00001 -0.00001 -0.00002 2.64899 R41 2.04999 0.00001 -0.00000 0.00000 0.00000 2.05000 R42 2.65073 -0.00001 -0.00001 -0.00001 -0.00002 2.65071 R43 2.70186 0.00003 0.00001 0.00002 0.00003 2.70188 R44 2.61843 0.00001 0.00001 0.00001 0.00001 2.61844 R45 2.05034 0.00001 -0.00000 0.00000 -0.00000 2.05034 R46 2.04959 0.00000 -0.00000 0.00000 -0.00000 2.04959 A1 1.55074 0.00001 -0.00000 0.00003 0.00003 1.55077 A2 1.90301 -0.00001 0.00003 -0.00002 0.00002 1.90303 A3 1.78726 -0.00000 -0.00000 0.00001 0.00001 1.78726 A4 1.78479 -0.00001 0.00001 0.00000 0.00002 1.78481 A5 1.91695 0.00001 -0.00001 0.00001 -0.00000 1.91695 A6 2.11061 0.00000 0.00002 0.00001 0.00002 2.11064 A7 2.24800 -0.00001 -0.00003 -0.00002 -0.00005 2.24794 A8 1.95541 -0.00000 0.00001 0.00002 0.00003 1.95544 A9 2.01086 0.00002 -0.00001 -0.00000 -0.00001 2.01085 A10 2.15102 -0.00001 -0.00001 -0.00001 -0.00002 2.15100 A11 2.12126 -0.00000 0.00002 0.00001 0.00003 2.12129 A12 1.92480 -0.00001 0.00000 -0.00001 -0.00001 1.92480 A13 2.21998 -0.00001 0.00001 -0.00001 -0.00000 2.21998 A14 2.13840 0.00001 -0.00002 0.00002 0.00001 2.13841 A15 1.92920 0.00000 -0.00001 0.00003 0.00002 1.92922 A16 1.88100 0.00001 -0.00001 0.00000 -0.00000 1.88100 A17 1.91709 -0.00001 -0.00002 -0.00002 -0.00004 1.91705 A18 1.92912 -0.00001 0.00005 -0.00004 0.00002 1.92914 A19 1.89000 0.00001 0.00002 0.00003 0.00005 1.89005 A20 1.91762 0.00000 -0.00004 -0.00001 -0.00004 1.91758 A21 1.82770 0.00002 0.00003 0.00005 0.00008 1.82778 A22 1.95621 -0.00000 0.00005 -0.00001 0.00004 1.95624 A23 1.95944 -0.00000 -0.00005 0.00002 -0.00002 1.95941 A24 1.90639 -0.00001 0.00006 -0.00004 0.00002 1.90642 A25 1.93815 -0.00002 0.00006 -0.00006 0.00000 1.93815 A26 1.87623 0.00002 -0.00014 0.00002 -0.00011 1.87612 A27 2.08509 0.00001 0.00005 -0.00000 0.00005 2.08514 A28 2.12817 -0.00002 -0.00003 -0.00002 -0.00005 2.12812 A29 2.06525 0.00001 -0.00002 0.00003 0.00001 2.06526 A30 2.07194 -0.00002 0.00001 -0.00002 -0.00000 2.07194 A31 2.13378 0.00003 0.00006 0.00005 0.00012 2.13390 A32 2.07586 -0.00001 -0.00008 -0.00004 -0.00011 2.07575 A33 2.06515 -0.00000 -0.00001 -0.00001 -0.00002 2.06513 A34 2.09051 -0.00002 0.00003 -0.00000 0.00002 2.09054 A35 2.12676 0.00002 -0.00002 0.00001 -0.00001 2.12675 A36 2.07855 0.00000 0.00003 0.00001 0.00004 2.07858 A37 2.06115 0.00001 -0.00002 0.00002 0.00001 2.06116 A38 2.14270 -0.00002 -0.00001 -0.00003 -0.00005 2.14265 A39 2.07415 -0.00000 -0.00003 -0.00000 -0.00004 2.07411 A40 2.04714 -0.00000 -0.00002 0.00001 -0.00002 2.04712 A41 2.08886 0.00002 0.00002 0.00002 0.00003 2.08889 A42 2.14610 -0.00001 0.00001 -0.00003 -0.00002 2.14609 A43 2.22082 0.00002 0.00001 0.00008 0.00009 2.22092 A44 2.04738 0.00000 0.00001 -0.00001 -0.00000 2.04738 A45 2.01494 -0.00002 -0.00002 -0.00007 -0.00009 2.01485 A46 1.96834 0.00001 0.00001 -0.00002 -0.00000 1.96833 A47 2.19489 0.00001 -0.00001 0.00006 0.00004 2.19493 A48 2.11848 -0.00002 0.00001 -0.00005 -0.00004 2.11844 A49 1.95225 -0.00001 0.00003 -0.00002 0.00001 1.95226 A50 2.10119 0.00001 -0.00007 0.00001 -0.00005 2.10113 A51 2.22967 0.00001 0.00004 0.00001 0.00005 2.22972 A52 1.99796 -0.00000 -0.00006 -0.00001 -0.00006 1.99790 A53 2.09962 -0.00001 -0.00003 -0.00001 -0.00003 2.09958 A54 2.18554 0.00001 0.00008 0.00002 0.00010 2.18564 A55 2.12118 -0.00001 0.00003 -0.00001 0.00003 2.12120 A56 2.07877 0.00001 -0.00001 0.00001 -0.00000 2.07877 A57 2.08323 -0.00000 -0.00002 -0.00000 -0.00002 2.08321 A58 2.10360 0.00000 0.00001 0.00000 0.00001 2.10361 A59 2.10874 -0.00000 0.00004 -0.00001 0.00003 2.10877 A60 2.07080 0.00000 -0.00005 0.00001 -0.00004 2.07076 A61 2.08763 0.00000 0.00001 0.00000 0.00001 2.08763 A62 2.10123 0.00000 -0.00001 0.00000 -0.00001 2.10122 A63 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A64 2.10045 -0.00000 -0.00001 -0.00000 -0.00001 2.10045 A65 2.09075 0.00000 0.00001 0.00001 0.00002 2.09077 A66 2.09198 -0.00000 -0.00000 -0.00000 -0.00001 2.09197 A67 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A68 2.09384 -0.00000 0.00001 -0.00000 0.00001 2.09385 A69 2.10270 -0.00000 -0.00001 -0.00000 -0.00001 2.10268 A70 2.10480 -0.00000 0.00002 -0.00000 0.00001 2.10481 A71 2.07942 0.00000 0.00001 0.00001 0.00001 2.07943 A72 2.09897 0.00000 -0.00003 -0.00000 -0.00003 2.09894 A73 3.14189 0.00000 0.00001 0.00001 0.00002 3.14191 A74 3.14150 0.00000 0.00015 0.00005 0.00020 3.14170 D1 -0.00841 0.00001 -0.00014 0.00033 0.00019 -0.00821 D2 3.07512 0.00000 0.00007 0.00018 0.00025 3.07538 D3 0.00165 -0.00000 0.00018 -0.00031 -0.00013 0.00151 D4 3.13047 0.00000 0.00034 -0.00009 0.00025 3.13072 D5 -2.88490 0.00001 0.00076 0.00052 0.00128 -2.88362 D6 -0.82022 -0.00000 0.00088 0.00050 0.00138 -0.81884 D7 1.29367 0.00002 0.00070 0.00054 0.00124 1.29491 D8 0.00327 0.00000 0.00018 -0.00023 -0.00005 0.00322 D9 3.13564 -0.00000 0.00002 -0.00013 -0.00011 3.13553 D10 -0.01063 0.00000 -0.00018 0.00038 0.00020 -0.01043 D11 3.13046 -0.00000 -0.00001 0.00004 0.00003 3.13050 D12 -0.01164 0.00001 -0.00002 0.00026 0.00024 -0.01140 D13 -3.03200 0.00001 0.00013 0.00036 0.00049 -3.03151 D14 0.00517 -0.00001 -0.00010 -0.00001 -0.00011 0.00505 D15 -3.12737 -0.00000 0.00006 -0.00012 -0.00006 -3.12743 D16 0.01477 -0.00000 0.00013 -0.00043 -0.00029 0.01448 D17 -3.12636 -0.00000 -0.00003 -0.00011 -0.00013 -3.12649 D18 3.02285 -0.00001 -0.00003 -0.00053 -0.00056 3.02229 D19 -0.11828 -0.00001 -0.00019 -0.00021 -0.00040 -0.11868 D20 1.75580 -0.00001 -0.00011 -0.00010 -0.00021 1.75559 D21 -0.35408 -0.00000 -0.00016 -0.00008 -0.00024 -0.35432 D22 -2.44288 -0.00000 -0.00010 -0.00006 -0.00016 -2.44304 D23 -1.23929 -0.00000 0.00007 0.00001 0.00009 -1.23921 D24 2.93401 0.00000 0.00002 0.00004 0.00006 2.93407 D25 0.84521 0.00001 0.00008 0.00006 0.00014 0.84535 D26 0.01306 -0.00000 0.00006 -0.00025 -0.00020 0.01286 D27 -3.07335 -0.00000 -0.00014 -0.00012 -0.00026 -3.07361 D28 -0.01199 0.00000 0.00009 0.00001 0.00010 -0.01190 D29 3.14100 0.00000 -0.00012 0.00010 -0.00002 3.14098 D30 1.20699 -0.00000 -0.00003 0.00014 0.00011 1.20710 D31 -0.89121 -0.00000 -0.00013 0.00015 0.00001 -0.89120 D32 -2.95750 -0.00000 -0.00004 0.00017 0.00014 -2.95737 D33 -2.99520 0.00000 -0.00001 0.00014 0.00013 -2.99507 D34 1.18979 -0.00000 -0.00012 0.00015 0.00003 1.18982 D35 -0.87650 0.00000 -0.00002 0.00017 0.00015 -0.87635 D36 -0.89380 0.00000 -0.00001 0.00013 0.00012 -0.89368 D37 -2.99200 0.00000 -0.00012 0.00014 0.00002 -2.99198 D38 1.22489 0.00000 -0.00002 0.00016 0.00014 1.22503 D39 -0.08486 -0.00001 0.00005 -0.00007 -0.00002 -0.08488 D40 -3.12092 -0.00001 -0.00004 -0.00009 -0.00013 -3.12105 D41 1.93254 0.00001 0.00015 -0.00003 0.00012 1.93266 D42 -1.10351 0.00001 0.00006 -0.00005 0.00001 -1.10350 D43 -2.24606 -0.00001 0.00017 -0.00011 0.00007 -2.24599 D44 1.00107 -0.00001 0.00008 -0.00012 -0.00004 1.00103 D45 0.14729 -0.00000 -0.00074 -0.00006 -0.00080 0.14649 D46 -3.00396 -0.00000 -0.00057 -0.00011 -0.00068 -3.00464 D47 -1.89224 -0.00001 -0.00078 -0.00011 -0.00089 -1.89314 D48 1.23968 -0.00001 -0.00061 -0.00016 -0.00077 1.23891 D49 2.30652 0.00000 -0.00080 -0.00005 -0.00085 2.30567 D50 -0.84474 0.00000 -0.00063 -0.00010 -0.00073 -0.84547 D51 -3.06593 0.00000 -0.00013 -0.00003 -0.00016 -3.06609 D52 0.01416 -0.00000 -0.00011 -0.00008 -0.00020 0.01396 D53 -0.02607 -0.00000 -0.00005 -0.00002 -0.00006 -0.02614 D54 3.05402 -0.00001 -0.00003 -0.00007 -0.00009 3.05392 D55 0.01681 0.00000 0.00015 0.00016 0.00031 0.01712 D56 3.10821 0.00000 0.00029 0.00005 0.00034 3.10855 D57 -3.02039 0.00000 0.00006 0.00014 0.00020 -3.02019 D58 0.07100 0.00000 0.00020 0.00004 0.00023 0.07123 D59 3.13632 -0.00000 -0.00008 -0.00003 -0.00012 3.13620 D60 -0.04753 -0.00000 -0.00012 -0.00000 -0.00013 -0.04765 D61 0.05415 0.00000 -0.00011 0.00001 -0.00009 0.05406 D62 -3.12969 0.00000 -0.00015 0.00004 -0.00010 -3.12979 D63 -3.10527 0.00000 0.00011 0.00003 0.00014 -3.10513 D64 0.07786 0.00000 0.00018 0.00007 0.00025 0.07811 D65 0.07918 0.00000 0.00015 -0.00000 0.00015 0.07933 D66 -3.02088 0.00000 0.00022 0.00004 0.00026 -3.02062 D67 -0.03491 0.00000 -0.00001 0.00002 0.00001 -0.03489 D68 3.06311 0.00000 -0.00008 -0.00001 -0.00010 3.06301 D69 3.05036 -0.00000 -0.00002 -0.00015 -0.00018 3.05018 D70 -0.03988 -0.00000 -0.00017 -0.00004 -0.00021 -0.04009 D71 0.06132 0.00000 0.00004 0.00015 0.00019 0.06151 D72 3.14020 0.00000 0.00027 -0.00001 0.00026 3.14046 D73 -3.07076 0.00000 -0.00013 0.00019 0.00007 -3.07069 D74 0.00812 0.00000 0.00010 0.00004 0.00014 0.00825 D75 0.00548 0.00000 -0.00020 0.00025 0.00005 0.00553 D76 3.13502 0.00000 0.00002 0.00016 0.00018 3.13520 D77 -3.12218 -0.00000 -0.00036 -0.00000 -0.00037 -3.12255 D78 0.00736 -0.00000 -0.00015 -0.00009 -0.00024 0.00712 D79 -3.01100 -0.00000 -0.00290 0.00001 -0.00289 -3.01390 D80 0.12779 -0.00000 -0.00285 0.00003 -0.00283 0.12497 D81 0.14329 -0.00000 -0.00313 0.00011 -0.00302 0.14026 D82 -3.00110 0.00000 -0.00308 0.00012 -0.00296 -3.00406 D83 -3.14089 0.00000 -0.00002 0.00003 0.00001 -3.14087 D84 0.01118 0.00000 -0.00023 0.00005 -0.00017 0.01101 D85 0.00351 0.00000 -0.00007 0.00002 -0.00005 0.00345 D86 -3.12761 0.00000 -0.00028 0.00004 -0.00024 -3.12785 D87 3.14103 -0.00000 0.00003 -0.00003 -0.00001 3.14102 D88 0.00122 -0.00000 -0.00002 -0.00003 -0.00005 0.00117 D89 -0.00330 -0.00000 0.00008 -0.00002 0.00006 -0.00324 D90 3.14008 -0.00000 0.00003 -0.00002 0.00001 3.14010 D91 -0.00142 0.00000 0.00001 0.00000 0.00002 -0.00140 D92 -3.13945 -0.00000 -0.00006 0.00000 -0.00005 -3.13951 D93 3.12992 -0.00000 0.00022 -0.00002 0.00020 3.13012 D94 -0.00811 -0.00000 0.00015 -0.00002 0.00013 -0.00798 D95 -0.00092 -0.00000 0.00004 -0.00002 0.00001 -0.00090 D96 -3.14082 -0.00000 0.00002 -0.00003 -0.00001 -3.14083 D97 3.13713 -0.00000 0.00010 -0.00002 0.00008 3.13721 D98 -0.00278 -0.00000 0.00008 -0.00002 0.00006 -0.00272 D99 0.00112 0.00000 -0.00003 0.00002 -0.00001 0.00112 D100 3.14136 0.00000 0.00001 0.00002 0.00003 3.14139 D101 3.14103 0.00000 -0.00001 0.00002 0.00002 3.14105 D102 -0.00192 0.00000 0.00003 0.00002 0.00006 -0.00187 D103 0.00100 -0.00000 -0.00003 0.00000 -0.00003 0.00097 D104 3.14079 0.00000 0.00002 0.00000 0.00002 3.14080 D105 -3.13923 -0.00000 -0.00007 -0.00000 -0.00007 -3.13930 D106 0.00056 0.00000 -0.00002 -0.00000 -0.00002 0.00054 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.013561 0.000006 NO RMS Displacement 0.002294 0.000004 NO Predicted change in Energy=-6.061167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180723 5.338172 7.760561 2 9 0 -0.063953 7.398409 1.230881 3 9 0 2.938715 10.139748 4.857033 4 8 0 2.663405 5.910596 5.074901 5 1 0 1.715428 5.731231 5.008451 6 7 0 4.868308 6.189774 1.583805 7 7 0 4.825514 8.208822 2.604554 8 7 0 4.672374 7.214733 3.507303 9 7 0 1.848086 7.718678 8.777424 10 7 0 -0.028827 9.145058 16.000906 11 6 0 4.942244 7.542452 1.470752 12 6 0 4.689688 6.022944 2.881638 13 6 0 4.373357 7.505802 4.884364 14 6 0 2.862680 7.304261 5.167114 15 6 0 2.032053 8.087112 4.103818 16 6 0 1.298107 7.380026 3.148266 17 6 0 0.638078 8.090288 2.154368 18 6 0 0.643078 9.487590 2.119048 19 6 0 1.403050 10.182320 3.046383 20 6 0 2.093866 9.476937 3.996031 21 6 0 2.496300 7.835181 6.495434 22 6 0 2.162480 7.110235 7.622256 23 6 0 1.773666 5.494700 9.386561 24 6 0 1.638072 6.842426 9.764948 25 6 0 1.282679 7.313252 11.110502 26 6 0 1.204693 6.432701 12.198684 27 6 0 0.866418 6.899696 13.459925 28 6 0 0.602511 8.263823 13.645684 29 6 0 0.680247 9.154315 12.564694 30 6 0 1.018877 8.676831 11.308795 31 6 0 0.254319 8.749587 14.944550 32 1 0 5.094366 8.051236 0.528563 33 1 0 4.569655 5.088667 3.409154 34 1 0 1.272476 6.297022 3.123669 35 1 0 0.012206 9.985032 1.381349 36 1 0 2.492559 8.913102 6.616760 37 1 0 1.636506 4.616149 10.003610 38 1 0 1.416276 5.375911 12.074877 39 1 0 0.808613 6.216703 14.300754 40 1 0 0.474552 10.208922 12.715383 41 1 0 1.081590 9.355129 10.464800 42 1 0 4.663209 8.536355 5.076382 43 1 0 4.936752 6.834075 5.536064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205545 0.000000 3 F 5.662169 5.447930 0.000000 4 O 2.788086 4.942526 4.243700 0.000000 5 H 2.818706 4.496189 4.577595 0.967083 0.000000 6 N 6.789747 5.090437 5.480844 4.138513 4.677512 7 N 6.466835 5.143018 3.515984 4.007389 4.646484 8 N 5.274467 5.258196 3.658286 2.862532 3.632871 9 N 2.609878 7.791584 4.735031 4.200308 4.262945 10 N 9.342257 14.872984 11.575042 11.708435 11.641765 11 C 7.214329 5.014009 4.714549 4.565736 5.119392 12 C 5.528807 5.216705 4.890415 2.988117 3.668059 13 C 4.216489 5.748843 2.999435 2.346257 3.198295 14 C 3.325138 4.905912 2.853405 1.410856 1.953403 15 C 4.577177 3.622336 2.366999 2.465528 2.543381 16 C 5.120688 2.352002 3.636969 2.781220 2.520510 17 C 6.432986 1.350693 4.098490 4.169235 3.856374 18 C 7.169985 2.377690 3.632055 5.060995 4.858890 19 C 6.803971 3.632947 2.374560 4.893977 4.874370 20 C 5.595409 4.077072 1.376377 3.769234 3.898528 21 C 2.816947 5.870365 2.862012 2.397888 2.692115 22 C 1.777545 6.774195 4.174560 2.859909 2.988893 23 C 1.683470 8.574151 6.591694 4.422106 4.384881 24 C 2.564140 8.719880 6.054059 4.890415 4.885181 25 C 3.991181 9.971338 7.059561 6.348412 6.318630 26 C 4.674137 11.083084 8.405288 7.290317 7.242400 27 C 6.053800 12.274519 9.423486 8.632272 8.574003 28 C 6.759057 12.462763 9.285328 9.123776 9.069421 29 C 6.316175 11.493144 8.091959 8.399502 8.359779 30 C 5.008642 10.216224 6.888479 7.015552 6.989712 31 C 8.182816 13.783748 10.530742 10.548628 10.486724 32 H 8.255412 5.246683 5.267292 5.582213 6.071989 33 H 4.970311 5.616947 5.501793 2.661591 3.334254 34 H 4.821314 2.565491 4.532929 2.427203 2.017109 35 H 8.184749 2.592115 4.546293 6.105097 5.843941 36 H 3.766384 6.151239 2.190971 3.379580 3.648958 37 H 2.418420 9.359130 7.661145 5.198297 5.118715 38 H 4.381680 11.129862 8.781186 7.130279 7.081675 39 H 6.740076 13.152163 10.445644 9.415431 9.349058 40 H 7.154403 11.835657 8.235930 9.035688 8.999238 41 H 4.965575 9.508222 5.959160 6.589231 6.580739 42 H 4.857564 6.199102 2.364923 3.300580 4.069736 43 H 3.844712 6.622698 3.921824 2.496716 3.445515 6 7 8 9 10 6 N 0.000000 7 N 2.262811 0.000000 8 N 2.188327 1.351526 0.000000 9 N 7.950312 6.870928 6.000395 0.000000 10 N 15.510269 14.279474 13.487681 7.598424 0.000000 11 C 1.359406 1.320296 2.080329 7.936770 15.440377 12 C 1.320647 2.207552 1.346148 6.760955 14.287307 13 C 3.587561 2.428212 1.438898 4.645238 12.068301 14 C 4.254965 3.352262 2.457230 3.772994 11.363115 15 C 4.242016 3.172700 2.843971 4.691715 12.120527 16 C 4.075607 3.664030 3.397338 5.666091 13.040953 17 C 4.672509 4.213233 4.344257 6.742929 13.902659 18 C 5.386524 4.400424 4.829944 6.993931 13.902329 19 C 5.485214 3.975319 4.439313 6.253993 13.074626 20 C 4.931714 3.317562 3.464841 5.100354 12.195613 21 C 5.697182 4.550141 3.748223 2.375129 9.921998 22 C 6.680692 5.785843 4.821133 1.342930 8.896297 23 C 8.422763 7.916808 6.776924 2.307090 7.766830 24 C 8.819948 7.956008 6.964461 1.336834 6.853308 25 C 10.240942 9.257692 8.325165 2.434606 5.384386 26 C 11.231952 10.407318 9.390233 3.711159 4.830667 27 C 12.552344 11.628728 10.660170 4.853886 3.507093 28 C 12.961004 11.821308 10.975024 5.054561 2.592727 29 C 12.120573 10.829662 10.086396 4.215248 3.508621 30 C 10.750768 9.511747 8.737794 2.830809 4.830406 31 C 14.364924 13.170564 12.356602 6.452620 1.162951 32 H 2.151669 2.099251 3.122612 8.870888 16.335144 33 H 2.152563 3.232369 2.130807 6.568274 14.005447 34 H 3.913143 4.067989 3.542410 5.858104 13.252468 35 H 6.166579 5.274379 5.823350 7.950393 14.643725 36 H 6.196074 4.694303 4.159901 2.551562 9.719742 37 H 9.154996 8.821740 7.627000 3.342750 7.697526 38 H 11.074362 10.456352 9.348088 4.067949 5.631030 39 H 13.349257 12.526178 11.507533 5.817526 3.488135 40 H 12.624210 11.187498 10.553464 4.857512 3.489965 41 H 10.160255 8.781483 8.116760 2.472392 5.650276 42 H 4.212671 2.498710 2.051530 4.721360 11.905081 43 H 4.005017 3.239761 2.081026 4.563858 11.811457 11 12 13 14 15 11 C 0.000000 12 C 2.088848 0.000000 13 C 3.460884 2.511940 0.000000 14 C 4.247871 3.194234 1.550068 0.000000 15 C 3.962183 3.580159 2.535523 1.559935 0.000000 16 C 4.014992 3.662729 3.533697 2.555264 1.397042 17 C 4.392413 4.606341 4.663348 3.826661 2.396567 18 C 4.763053 5.381484 5.048706 4.357094 2.798196 19 C 4.688007 5.303729 4.400528 3.861508 2.429755 20 C 4.269955 4.462088 3.141749 2.585156 1.395368 21 C 5.596048 4.599421 2.495472 1.476667 2.449249 22 C 6.764237 5.481099 3.541258 2.560400 3.653862 23 C 8.768877 7.148164 5.574290 4.718495 5.890224 24 C 8.955516 7.573893 5.634000 4.780485 5.809721 25 C 10.313569 8.999267 6.953716 6.149825 7.089008 26 C 11.414436 9.955924 8.043087 7.276779 8.303520 27 C 12.679343 11.282120 9.284731 8.539289 9.502915 28 C 12.945370 11.729929 9.568417 8.826963 9.649975 29 C 11.993259 10.938129 8.680100 7.931577 8.634392 30 C 10.652075 9.567390 7.341469 6.557729 7.299725 31 C 14.317019 13.138528 10.941701 10.222073 11.005484 32 H 1.081538 3.132842 4.448635 5.201399 4.707600 33 H 3.149171 1.079608 2.838541 3.303489 3.989066 34 H 4.213125 3.436719 3.765190 2.778299 2.177629 35 H 5.502677 6.310930 6.118605 5.444608 3.885063 36 H 5.861828 5.208793 2.918749 2.197006 2.684996 37 H 9.607331 7.875498 6.484376 5.667552 6.856499 38 H 11.383049 9.780057 8.061280 7.316270 8.442012 39 H 13.544499 12.062193 10.150744 9.424721 10.439001 40 H 12.389998 11.488791 9.156003 8.433065 9.004829 41 H 9.954061 9.034720 6.737730 5.953471 6.555406 42 H 3.750502 3.336889 1.087623 2.183619 2.840895 43 H 4.126571 2.786566 1.092403 2.158465 3.472565 16 17 18 19 20 16 C 0.000000 17 C 1.388504 0.000000 18 C 2.435196 1.397757 0.000000 19 C 2.806108 2.399473 1.385697 0.000000 20 C 2.397702 2.726507 2.372333 1.369899 0.000000 21 C 3.584183 4.728946 5.031664 4.312796 3.017338 22 C 4.564703 5.760391 6.184310 5.563547 4.330761 23 C 6.534290 7.767320 8.368880 7.893605 6.709587 24 C 6.647185 7.776765 8.151484 7.506613 6.358365 25 C 7.962531 9.012860 9.272706 8.560143 7.480324 26 C 9.100342 10.195927 10.547360 9.892603 8.794402 27 C 10.331863 11.370368 11.634542 10.931855 9.885044 28 C 10.557497 11.492682 11.591488 10.801235 9.839288 29 C 9.602030 10.464647 10.451028 9.600911 8.690477 30 C 8.267642 9.181099 9.233093 8.407232 7.434534 31 C 11.921305 12.812912 12.852598 12.039049 11.125783 32 H 4.661002 4.743761 4.940315 4.950429 4.801974 33 H 4.002675 5.103088 6.035967 6.008684 5.072560 34 H 1.083586 2.134902 3.403693 3.888259 3.398169 35 H 3.400234 2.139936 1.090710 2.178464 3.380537 36 H 3.975863 4.901945 4.896940 3.942783 2.710182 37 H 7.399275 8.641592 9.321167 8.912899 7.741282 38 H 9.149581 10.314550 10.799179 10.228169 9.085444 39 H 11.223677 12.291221 12.614280 11.947399 10.884316 40 H 10.010526 10.772669 10.622195 9.713515 8.898600 41 H 7.581529 8.417827 8.358314 7.471312 6.548627 42 H 4.047053 4.993879 5.080563 4.178365 2.941662 43 H 4.386271 5.611821 6.095307 5.467751 4.175933 21 22 23 24 25 21 C 0.000000 22 C 1.380837 0.000000 23 C 3.789284 2.423613 0.000000 24 C 3.523044 2.222128 1.406388 0.000000 25 C 4.800431 3.603210 2.553463 1.469183 0.000000 26 C 6.013506 4.724415 3.018545 2.505746 1.401996 27 C 7.213583 5.983517 4.403340 3.775127 2.421588 28 C 7.409200 6.328187 5.213423 4.260619 2.791659 29 C 6.471019 5.550042 4.968790 3.755108 2.422212 30 C 5.104860 4.165648 3.793501 2.476269 1.402946 31 C 8.789208 7.742386 6.617700 5.690371 4.221434 32 H 6.511542 7.733170 9.799340 9.935693 11.271691 33 H 4.622474 5.256563 6.611491 7.215675 8.663934 34 H 3.902880 4.657328 6.333934 6.673658 8.051231 35 H 6.078359 7.199795 9.346082 9.099678 10.169018 36 H 1.084734 2.090528 4.458036 3.863798 4.921082 37 H 4.838255 3.488260 1.082318 2.239033 2.936795 38 H 6.192305 4.836376 2.714568 2.745110 2.168216 39 H 8.148054 6.872677 5.059833 4.653286 3.406592 40 H 6.957721 6.196039 5.915458 4.625164 3.407875 41 H 4.479678 3.779937 4.067491 2.667047 2.150959 42 H 2.683440 3.843038 6.014879 5.831252 7.023857 43 H 2.806850 3.482104 5.159977 5.363284 6.682531 26 27 28 29 30 26 C 0.000000 27 C 1.386810 0.000000 28 C 2.410278 1.401784 0.000000 29 C 2.795745 2.432983 1.402696 0.000000 30 C 2.421270 2.794425 2.409354 1.385620 0.000000 31 C 3.716309 2.449669 1.429775 2.451313 3.715987 32 H 12.407293 13.653634 13.866536 12.867388 11.541854 33 H 9.507115 10.863323 11.428315 10.746204 9.374821 34 H 9.076282 10.361770 10.725202 9.881690 8.527842 35 H 11.447961 12.495638 12.398586 11.234037 10.063745 36 H 6.242504 7.316218 7.307504 6.222586 4.923693 37 H 2.881783 4.213518 5.257316 5.297974 4.309769 38 H 1.084851 2.131343 3.386692 3.880463 3.411873 39 H 2.149939 1.084811 2.159235 3.414666 3.879209 40 H 3.880712 3.414510 2.159917 1.084995 2.149903 41 H 3.400307 3.878946 3.396835 2.147314 1.084596 42 H 8.192306 9.347624 9.486648 8.504157 7.221071 43 H 7.647213 8.908395 9.305684 8.538325 7.215949 31 32 33 34 35 31 C 0.000000 32 H 15.222826 0.000000 33 H 12.848728 4.165326 0.000000 34 H 12.115484 4.941526 3.523210 0.000000 35 H 13.621504 5.504103 6.989758 4.269119 0.000000 36 H 8.624879 6.676703 5.406419 4.531463 5.891579 37 H 6.588523 10.655193 7.232806 7.091645 10.286235 38 H 4.578958 12.409797 9.226107 8.999624 11.728893 39 H 2.671557 14.539823 11.577775 11.186995 13.481306 40 H 2.673452 13.210483 11.383882 10.389447 11.345670 41 H 4.595565 10.794967 8.952733 7.954914 9.167849 42 H 10.810390 4.593897 3.830790 4.508300 6.114226 43 H 10.682414 5.155715 2.775780 4.419840 7.172261 36 37 38 39 40 36 H 0.000000 37 H 5.537814 0.000000 38 H 6.592507 2.217180 0.000000 39 H 8.315649 4.659681 2.455752 0.000000 40 H 6.553221 6.323208 4.965389 4.308458 0.000000 41 H 4.122333 4.793595 4.305640 4.963746 2.482455 42 H 2.688202 6.986166 8.337261 10.262931 8.871114 43 H 3.385903 5.980785 7.568095 9.707857 9.101837 41 42 43 41 H 0.000000 42 H 6.521767 0.000000 43 H 6.746141 1.784346 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400673 0.0577751 0.0549463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0843687055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0396074117 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.002953 -0.001740 0.001011 Rot= 1.000000 0.000030 -0.000009 -0.000111 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2889 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2976 2944. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147293 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000820 0.000042631 -0.000021272 2 9 0.000000779 0.000010796 0.000004247 3 9 -0.000028293 -0.000022680 -0.000032941 4 8 0.000037437 0.000058090 0.000014632 5 1 -0.000033423 -0.000003334 -0.000002388 6 7 0.000020438 -0.000004525 0.000003609 7 7 -0.000023040 0.000022127 0.000008277 8 7 0.000051472 0.000011567 0.000000747 9 7 -0.000010013 -0.000001515 0.000028715 10 7 0.000000741 -0.000008697 -0.000019527 11 6 -0.000010882 -0.000026568 0.000027744 12 6 -0.000043402 0.000002727 -0.000014245 13 6 0.000010057 0.000018603 -0.000016168 14 6 -0.000033303 -0.000080227 0.000006190 15 6 -0.000012086 0.000038019 -0.000026817 16 6 -0.000005315 -0.000033989 0.000014493 17 6 0.000011601 0.000031788 0.000012952 18 6 -0.000001314 -0.000034195 -0.000010149 19 6 -0.000027687 0.000012720 -0.000032461 20 6 0.000058805 0.000002989 0.000068067 21 6 0.000017900 -0.000004384 0.000000325 22 6 0.000004626 -0.000045986 -0.000012137 23 6 -0.000005052 -0.000018746 0.000017675 24 6 0.000003131 0.000021492 -0.000023086 25 6 0.000004278 0.000001669 -0.000009265 26 6 -0.000007231 0.000009329 0.000015410 27 6 0.000003281 0.000001537 -0.000022322 28 6 -0.000000524 -0.000002060 -0.000012673 29 6 0.000002336 -0.000018155 0.000003086 30 6 -0.000002538 0.000004635 0.000001290 31 6 -0.000000749 0.000015009 0.000034309 32 1 0.000001907 -0.000000749 0.000001092 33 1 0.000003379 -0.000011160 -0.000007248 34 1 0.000002511 -0.000001076 -0.000014945 35 1 0.000002015 0.000013108 0.000001105 36 1 0.000003228 0.000000437 0.000009360 37 1 0.000002159 0.000000339 -0.000000242 38 1 0.000003267 -0.000006979 -0.000004249 39 1 -0.000001198 -0.000002915 0.000005845 40 1 -0.000000661 0.000004670 0.000002580 41 1 0.000002197 0.000000184 -0.000001136 42 1 -0.000005228 0.000010615 0.000006909 43 1 0.000005210 -0.000007140 -0.000005387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080227 RMS 0.000020346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055093 RMS 0.000010081 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.54D-08 DEPred=-6.06D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.79D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00026 0.00330 0.00527 0.00647 0.01126 Eigenvalues --- 0.01300 0.01456 0.01560 0.01634 0.01794 Eigenvalues --- 0.01821 0.01847 0.02016 0.02029 0.02062 Eigenvalues --- 0.02074 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02179 0.02195 0.02200 0.02209 0.02240 Eigenvalues --- 0.02257 0.02301 0.02402 0.02441 0.02502 Eigenvalues --- 0.02537 0.03194 0.03886 0.04153 0.05517 Eigenvalues --- 0.05549 0.06216 0.06445 0.06876 0.07480 Eigenvalues --- 0.07962 0.08449 0.09310 0.11960 0.12990 Eigenvalues --- 0.15755 0.15768 0.15830 0.15974 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16063 0.16103 Eigenvalues --- 0.16354 0.16874 0.19800 0.22044 0.22533 Eigenvalues --- 0.22786 0.23023 0.23688 0.23803 0.24023 Eigenvalues --- 0.24266 0.24462 0.24713 0.24998 0.25038 Eigenvalues --- 0.25113 0.25174 0.25686 0.25898 0.26982 Eigenvalues --- 0.27260 0.29120 0.32770 0.33799 0.34398 Eigenvalues --- 0.34780 0.34911 0.35144 0.35272 0.35306 Eigenvalues --- 0.35335 0.35385 0.35534 0.35566 0.35742 Eigenvalues --- 0.35903 0.36122 0.36480 0.38859 0.39809 Eigenvalues --- 0.40681 0.41182 0.41619 0.42323 0.42511 Eigenvalues --- 0.43594 0.44557 0.45283 0.45543 0.46062 Eigenvalues --- 0.46428 0.46547 0.46793 0.47518 0.48392 Eigenvalues --- 0.48923 0.50984 0.51702 0.52243 0.53454 Eigenvalues --- 0.54234 0.54551 0.55491 0.56289 0.59093 Eigenvalues --- 0.61094 0.74257 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.00767371D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34282 -0.15901 -0.18381 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144249 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35907 -0.00004 -0.00005 -0.00010 -0.00015 3.35893 R2 3.18130 0.00001 -0.00003 0.00002 -0.00002 3.18128 R3 2.55244 -0.00001 -0.00000 -0.00000 -0.00001 2.55244 R4 2.60098 -0.00005 -0.00005 -0.00009 -0.00013 2.60084 R5 1.82752 0.00003 -0.00000 0.00003 0.00002 1.82754 R6 2.66613 -0.00006 -0.00001 -0.00008 -0.00009 2.66605 R7 2.56890 -0.00001 0.00000 -0.00001 -0.00001 2.56890 R8 2.49566 -0.00002 0.00002 -0.00001 0.00002 2.49568 R9 2.55401 -0.00002 0.00001 -0.00000 0.00001 2.55402 R10 2.49500 0.00000 -0.00000 -0.00000 -0.00000 2.49500 R11 2.54385 0.00002 -0.00001 0.00001 -0.00000 2.54385 R12 2.71912 -0.00002 0.00002 -0.00002 -0.00000 2.71912 R13 2.53777 0.00001 -0.00001 0.00002 0.00002 2.53778 R14 2.52625 -0.00003 0.00001 -0.00002 -0.00000 2.52625 R15 2.19766 -0.00002 -0.00000 -0.00001 -0.00001 2.19765 R16 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04016 0.00001 0.00000 0.00001 0.00001 2.04017 R18 2.92920 0.00001 -0.00000 0.00004 0.00004 2.92924 R19 2.05531 0.00001 0.00000 0.00001 0.00002 2.05533 R20 2.06434 0.00000 0.00000 0.00001 0.00001 2.06435 R21 2.94785 0.00002 -0.00002 0.00003 0.00002 2.94787 R22 2.79050 -0.00001 -0.00004 -0.00004 -0.00008 2.79042 R23 2.64003 0.00001 -0.00001 0.00000 -0.00000 2.64003 R24 2.63686 -0.00001 0.00002 -0.00001 0.00001 2.63687 R25 2.62389 0.00001 0.00001 0.00001 0.00002 2.62391 R26 2.04768 0.00000 0.00001 0.00000 0.00001 2.04769 R27 2.64138 -0.00002 -0.00001 -0.00003 -0.00004 2.64133 R28 2.61859 -0.00001 0.00001 -0.00001 -0.00000 2.61859 R29 2.06114 0.00000 0.00001 0.00000 0.00001 2.06115 R30 2.58873 0.00003 0.00002 0.00004 0.00006 2.58880 R31 2.60940 -0.00002 -0.00000 -0.00001 -0.00001 2.60939 R32 2.04985 0.00000 0.00001 0.00000 0.00001 2.04986 R33 2.65769 0.00001 0.00001 0.00001 0.00003 2.65772 R34 2.04529 -0.00000 -0.00000 0.00000 -0.00000 2.04528 R35 2.77635 -0.00001 -0.00000 -0.00001 -0.00001 2.77634 R36 2.64939 -0.00000 0.00001 0.00000 0.00001 2.64940 R37 2.65118 0.00000 -0.00000 -0.00000 -0.00001 2.65118 R38 2.62069 -0.00001 0.00000 -0.00001 -0.00000 2.62069 R39 2.05007 0.00001 -0.00000 0.00001 0.00000 2.05007 R40 2.64899 -0.00000 -0.00001 -0.00000 -0.00001 2.64897 R41 2.05000 0.00001 0.00000 0.00001 0.00001 2.05000 R42 2.65071 -0.00001 -0.00001 -0.00001 -0.00002 2.65070 R43 2.70188 0.00002 0.00001 0.00002 0.00003 2.70191 R44 2.61844 -0.00000 0.00001 0.00001 0.00001 2.61845 R45 2.05034 0.00001 -0.00000 0.00001 0.00000 2.05035 R46 2.04959 0.00000 -0.00000 0.00000 0.00000 2.04959 A1 1.55077 0.00000 0.00001 0.00002 0.00003 1.55080 A2 1.90303 -0.00000 0.00001 -0.00002 -0.00001 1.90302 A3 1.78726 -0.00001 0.00000 -0.00002 -0.00002 1.78725 A4 1.78481 -0.00002 0.00001 -0.00003 -0.00002 1.78480 A5 1.91695 0.00001 -0.00000 0.00001 0.00000 1.91695 A6 2.11064 -0.00001 0.00001 -0.00001 0.00000 2.11064 A7 2.24794 -0.00001 -0.00002 -0.00005 -0.00008 2.24787 A8 1.95544 -0.00000 0.00002 -0.00001 0.00000 1.95544 A9 2.01085 0.00002 -0.00001 0.00003 0.00002 2.01087 A10 2.15100 -0.00001 -0.00001 -0.00002 -0.00003 2.15098 A11 2.12129 -0.00001 0.00001 -0.00001 0.00000 2.12130 A12 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92480 A13 2.21998 -0.00001 0.00000 -0.00003 -0.00003 2.21995 A14 2.13841 0.00001 -0.00000 0.00003 0.00003 2.13844 A15 1.92922 -0.00001 0.00000 -0.00003 -0.00002 1.92920 A16 1.88100 0.00001 -0.00001 0.00005 0.00004 1.88104 A17 1.91705 -0.00001 -0.00001 -0.00003 -0.00004 1.91700 A18 1.92914 -0.00001 0.00002 -0.00003 -0.00001 1.92913 A19 1.89005 0.00001 0.00002 0.00002 0.00004 1.89009 A20 1.91758 0.00000 -0.00002 0.00001 -0.00001 1.91757 A21 1.82778 0.00002 0.00003 0.00006 0.00009 1.82787 A22 1.95624 -0.00000 0.00002 0.00002 0.00004 1.95629 A23 1.95941 -0.00001 -0.00002 -0.00004 -0.00006 1.95935 A24 1.90642 -0.00001 0.00002 -0.00008 -0.00005 1.90637 A25 1.93815 -0.00001 0.00002 -0.00009 -0.00007 1.93808 A26 1.87612 0.00001 -0.00007 0.00011 0.00005 1.87617 A27 2.08514 -0.00000 0.00003 -0.00003 0.00000 2.08514 A28 2.12812 -0.00001 -0.00002 -0.00001 -0.00004 2.12809 A29 2.06526 0.00001 -0.00001 0.00004 0.00003 2.06529 A30 2.07194 -0.00002 0.00001 -0.00003 -0.00003 2.07191 A31 2.13390 0.00002 0.00005 0.00004 0.00009 2.13399 A32 2.07575 -0.00000 -0.00005 -0.00002 -0.00007 2.07567 A33 2.06513 -0.00000 -0.00001 -0.00000 -0.00001 2.06512 A34 2.09054 -0.00002 0.00002 -0.00002 -0.00000 2.09054 A35 2.12675 0.00002 -0.00001 0.00002 0.00001 2.12676 A36 2.07858 -0.00000 0.00002 -0.00001 0.00001 2.07860 A37 2.06116 0.00001 -0.00000 0.00004 0.00004 2.06120 A38 2.14265 -0.00001 -0.00002 -0.00004 -0.00005 2.14260 A39 2.07411 -0.00000 -0.00002 0.00002 0.00000 2.07411 A40 2.04712 0.00001 -0.00001 0.00003 0.00002 2.04714 A41 2.08889 0.00000 0.00001 0.00002 0.00003 2.08892 A42 2.14609 -0.00001 0.00000 -0.00005 -0.00005 2.14604 A43 2.22092 -0.00001 0.00004 -0.00003 0.00000 2.22092 A44 2.04738 0.00001 -0.00000 0.00006 0.00006 2.04744 A45 2.01485 -0.00000 -0.00003 -0.00003 -0.00006 2.01479 A46 1.96833 0.00001 -0.00000 0.00002 0.00001 1.96835 A47 2.19493 -0.00000 0.00001 0.00001 0.00002 2.19495 A48 2.11844 -0.00001 -0.00001 -0.00002 -0.00003 2.11842 A49 1.95226 -0.00001 0.00002 -0.00003 -0.00001 1.95225 A50 2.10113 0.00001 -0.00004 0.00001 -0.00003 2.10110 A51 2.22972 0.00001 0.00003 0.00002 0.00004 2.22976 A52 1.99790 0.00001 -0.00004 0.00001 -0.00003 1.99787 A53 2.09958 -0.00001 -0.00002 -0.00001 -0.00003 2.09955 A54 2.18564 0.00000 0.00006 0.00001 0.00007 2.18571 A55 2.12120 -0.00000 0.00002 -0.00001 0.00001 2.12122 A56 2.07877 0.00000 -0.00001 0.00001 0.00001 2.07878 A57 2.08321 -0.00000 -0.00002 -0.00000 -0.00002 2.08319 A58 2.10361 0.00000 0.00001 0.00000 0.00001 2.10362 A59 2.10877 -0.00000 0.00003 -0.00002 0.00001 2.10878 A60 2.07076 0.00000 -0.00003 0.00001 -0.00002 2.07074 A61 2.08763 0.00000 0.00000 0.00000 0.00001 2.08764 A62 2.10122 0.00000 -0.00001 0.00001 0.00000 2.10122 A63 2.09432 -0.00000 0.00000 -0.00001 -0.00001 2.09432 A64 2.10045 -0.00000 -0.00000 -0.00001 -0.00001 2.10044 A65 2.09077 0.00000 0.00001 0.00001 0.00002 2.09078 A66 2.09197 -0.00000 -0.00000 -0.00000 -0.00001 2.09197 A67 2.08665 0.00000 0.00000 0.00001 0.00001 2.08666 A68 2.09385 -0.00000 0.00001 -0.00001 -0.00000 2.09385 A69 2.10268 -0.00000 -0.00001 -0.00000 -0.00001 2.10268 A70 2.10481 -0.00000 0.00001 -0.00001 0.00000 2.10481 A71 2.07943 0.00000 0.00001 0.00000 0.00001 2.07944 A72 2.09894 0.00000 -0.00002 0.00000 -0.00001 2.09893 A73 3.14191 -0.00000 0.00001 -0.00000 0.00001 3.14192 A74 3.14170 -0.00001 0.00010 -0.00000 0.00010 3.14180 D1 -0.00821 -0.00000 0.00005 -0.00007 -0.00002 -0.00824 D2 3.07538 -0.00000 0.00011 0.00001 0.00012 3.07550 D3 0.00151 0.00000 -0.00002 0.00007 0.00005 0.00157 D4 3.13072 0.00000 0.00018 0.00004 0.00022 3.13094 D5 -2.88362 -0.00000 0.00061 0.00008 0.00068 -2.88293 D6 -0.81884 -0.00001 0.00066 0.00003 0.00070 -0.81814 D7 1.29491 0.00001 0.00058 0.00017 0.00075 1.29566 D8 0.00322 0.00001 0.00001 0.00021 0.00022 0.00344 D9 3.13553 0.00000 -0.00003 0.00011 0.00008 3.13561 D10 -0.01043 -0.00001 0.00004 -0.00043 -0.00039 -0.01082 D11 3.13050 0.00000 0.00001 0.00003 0.00004 3.13054 D12 -0.01140 -0.00001 0.00008 -0.00036 -0.00028 -0.01168 D13 -3.03151 -0.00000 0.00018 0.00009 0.00026 -3.03124 D14 0.00505 0.00000 -0.00006 0.00009 0.00003 0.00508 D15 -3.12743 0.00001 -0.00001 0.00018 0.00017 -3.12726 D16 0.01448 0.00002 -0.00008 0.00052 0.00044 0.01492 D17 -3.12649 0.00000 -0.00005 0.00009 0.00004 -3.12645 D18 3.02229 0.00001 -0.00019 0.00004 -0.00015 3.02214 D19 -0.11868 -0.00001 -0.00016 -0.00040 -0.00055 -0.11923 D20 1.75559 -0.00001 -0.00009 -0.00030 -0.00039 1.75520 D21 -0.35432 -0.00000 -0.00011 -0.00028 -0.00039 -0.35471 D22 -2.44304 -0.00001 -0.00007 -0.00031 -0.00038 -2.44342 D23 -1.23921 0.00000 0.00003 0.00023 0.00026 -1.23895 D24 2.93407 0.00001 0.00001 0.00025 0.00026 2.93433 D25 0.84535 0.00000 0.00005 0.00022 0.00027 0.84562 D26 0.01286 0.00000 -0.00007 0.00005 -0.00001 0.01285 D27 -3.07361 -0.00000 -0.00013 -0.00002 -0.00015 -3.07376 D28 -0.01190 -0.00000 0.00006 -0.00000 0.00005 -0.01184 D29 3.14098 -0.00000 -0.00005 0.00000 -0.00005 3.14093 D30 1.20710 -0.00000 0.00003 -0.00017 -0.00014 1.20696 D31 -0.89120 -0.00000 -0.00002 -0.00019 -0.00021 -0.89142 D32 -2.95737 -0.00001 0.00004 -0.00023 -0.00020 -2.95756 D33 -2.99507 0.00000 0.00004 -0.00015 -0.00011 -2.99518 D34 1.18982 0.00000 -0.00001 -0.00017 -0.00018 1.18963 D35 -0.87635 -0.00000 0.00004 -0.00021 -0.00017 -0.87652 D36 -0.89368 0.00001 0.00003 -0.00013 -0.00010 -0.89378 D37 -2.99198 0.00000 -0.00002 -0.00015 -0.00017 -2.99216 D38 1.22503 -0.00000 0.00004 -0.00019 -0.00015 1.22488 D39 -0.08488 -0.00000 0.00001 -0.00017 -0.00016 -0.08504 D40 -3.12105 -0.00000 -0.00004 -0.00013 -0.00017 -3.12121 D41 1.93266 0.00001 0.00007 -0.00013 -0.00006 1.93260 D42 -1.10350 0.00001 0.00002 -0.00009 -0.00007 -1.10357 D43 -2.24599 -0.00001 0.00007 -0.00021 -0.00015 -2.24614 D44 1.00103 -0.00000 0.00001 -0.00017 -0.00016 1.00087 D45 0.14649 -0.00000 -0.00041 -0.00018 -0.00059 0.14590 D46 -3.00464 -0.00000 -0.00034 -0.00016 -0.00050 -3.00515 D47 -1.89314 -0.00001 -0.00045 -0.00017 -0.00062 -1.89375 D48 1.23891 -0.00001 -0.00037 -0.00016 -0.00053 1.23838 D49 2.30567 0.00000 -0.00044 -0.00010 -0.00054 2.30513 D50 -0.84547 0.00000 -0.00037 -0.00008 -0.00045 -0.84592 D51 -3.06609 0.00000 -0.00008 0.00001 -0.00007 -3.06616 D52 0.01396 -0.00000 -0.00008 -0.00008 -0.00016 0.01381 D53 -0.02614 -0.00000 -0.00003 -0.00004 -0.00007 -0.02620 D54 3.05392 -0.00001 -0.00003 -0.00012 -0.00015 3.05377 D55 0.01712 0.00000 0.00014 0.00003 0.00017 0.01729 D56 3.10855 -0.00000 0.00018 0.00001 0.00019 3.10874 D57 -3.02019 0.00000 0.00008 0.00008 0.00016 -3.02004 D58 0.07123 -0.00000 0.00012 0.00006 0.00018 0.07141 D59 3.13620 0.00000 -0.00006 -0.00002 -0.00007 3.13613 D60 -0.04765 0.00000 -0.00007 0.00001 -0.00006 -0.04771 D61 0.05406 0.00000 -0.00006 0.00006 0.00000 0.05407 D62 -3.12979 0.00000 -0.00007 0.00009 0.00002 -3.12977 D63 -3.10513 -0.00000 0.00007 0.00002 0.00009 -3.10504 D64 0.07811 0.00000 0.00012 0.00001 0.00013 0.07823 D65 0.07933 -0.00000 0.00008 -0.00001 0.00007 0.07940 D66 -3.02062 -0.00000 0.00013 -0.00002 0.00011 -3.02051 D67 -0.03489 0.00000 0.00000 0.00003 0.00003 -0.03486 D68 3.06301 0.00000 -0.00005 0.00005 -0.00000 3.06301 D69 3.05018 -0.00000 -0.00006 -0.00008 -0.00014 3.05004 D70 -0.04009 -0.00000 -0.00010 -0.00006 -0.00016 -0.04025 D71 0.06151 0.00000 0.00007 -0.00008 -0.00002 0.06149 D72 3.14046 0.00000 0.00014 0.00000 0.00014 3.14060 D73 -3.07069 -0.00000 -0.00000 -0.00010 -0.00010 -3.07079 D74 0.00825 0.00000 0.00007 -0.00001 0.00005 0.00831 D75 0.00553 -0.00000 -0.00002 -0.00005 -0.00007 0.00546 D76 3.13520 -0.00000 0.00009 -0.00006 0.00003 3.13523 D77 -3.12255 -0.00000 -0.00023 -0.00002 -0.00025 -3.12280 D78 0.00712 -0.00000 -0.00012 -0.00003 -0.00015 0.00697 D79 -3.01390 -0.00000 -0.00192 0.00007 -0.00185 -3.01575 D80 0.12497 0.00000 -0.00189 0.00009 -0.00180 0.12317 D81 0.14026 -0.00000 -0.00204 0.00007 -0.00196 0.13830 D82 -3.00406 0.00000 -0.00200 0.00009 -0.00191 -3.00596 D83 -3.14087 0.00000 -0.00001 0.00003 0.00003 -3.14085 D84 0.01101 0.00000 -0.00014 0.00005 -0.00009 0.01092 D85 0.00345 0.00000 -0.00004 0.00002 -0.00003 0.00343 D86 -3.12785 0.00000 -0.00018 0.00003 -0.00014 -3.12799 D87 3.14102 -0.00000 0.00001 -0.00003 -0.00002 3.14101 D88 0.00117 -0.00000 -0.00002 -0.00003 -0.00005 0.00112 D89 -0.00324 -0.00000 0.00005 -0.00001 0.00004 -0.00320 D90 3.14010 -0.00000 0.00002 -0.00002 -0.00000 3.14009 D91 -0.00140 -0.00000 0.00001 -0.00000 0.00001 -0.00140 D92 -3.13951 -0.00000 -0.00004 -0.00000 -0.00004 -3.13954 D93 3.13012 -0.00000 0.00014 -0.00002 0.00012 3.13024 D94 -0.00798 -0.00000 0.00010 -0.00002 0.00008 -0.00790 D95 -0.00090 -0.00000 0.00002 -0.00001 0.00001 -0.00090 D96 -3.14083 -0.00000 0.00001 -0.00002 -0.00001 -3.14085 D97 3.13721 -0.00000 0.00006 -0.00001 0.00005 3.13726 D98 -0.00272 -0.00000 0.00005 -0.00002 0.00003 -0.00269 D99 0.00112 0.00000 -0.00001 0.00001 0.00000 0.00112 D100 3.14139 0.00000 0.00001 0.00001 0.00003 3.14142 D101 3.14105 0.00000 -0.00000 0.00002 0.00002 3.14107 D102 -0.00187 0.00000 0.00003 0.00002 0.00004 -0.00182 D103 0.00097 -0.00000 -0.00002 -0.00000 -0.00002 0.00095 D104 3.14080 0.00000 0.00001 0.00000 0.00002 3.14082 D105 -3.13930 -0.00000 -0.00005 -0.00000 -0.00005 -3.13934 D106 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.008392 0.000006 NO RMS Displacement 0.001442 0.000004 NO Predicted change in Energy=-4.977493D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180893 5.338242 7.760452 2 9 0 -0.063844 7.397272 1.231197 3 9 0 2.937969 10.139870 4.856999 4 8 0 2.664396 5.910702 5.075189 5 1 0 1.716501 5.731008 5.008279 6 7 0 4.868455 6.189968 1.583902 7 7 0 4.824754 8.209302 2.604075 8 7 0 4.672668 7.215374 3.507183 9 7 0 1.848429 7.718661 8.777449 10 7 0 -0.028944 9.145191 16.000756 11 6 0 4.941462 7.542658 1.470433 12 6 0 4.690182 6.023426 2.881829 13 6 0 4.373709 7.506631 4.884216 14 6 0 2.863146 7.304408 5.167204 15 6 0 2.032067 8.086881 4.103969 16 6 0 1.298373 7.379459 3.148473 17 6 0 0.637873 8.089458 2.154688 18 6 0 0.642108 9.486742 2.119477 19 6 0 1.401845 10.181827 3.046737 20 6 0 2.093252 9.476742 3.996223 21 6 0 2.496830 7.835240 6.495531 22 6 0 2.162908 7.110241 7.622282 23 6 0 1.773665 5.494660 9.386411 24 6 0 1.638136 6.842383 9.764888 25 6 0 1.282672 7.313228 11.110410 26 6 0 1.202243 6.432312 12.198125 27 6 0 0.863917 6.899336 13.459339 28 6 0 0.602413 8.263856 13.645565 29 6 0 0.682588 9.154705 12.565058 30 6 0 1.021236 8.677191 11.309169 31 6 0 0.254159 8.749665 14.944415 32 1 0 5.093002 8.051241 0.528038 33 1 0 4.570909 5.089214 3.409640 34 1 0 1.273295 6.296440 3.123707 35 1 0 0.010831 9.983939 1.381951 36 1 0 2.493127 8.913152 6.616992 37 1 0 1.636522 4.616051 10.003379 38 1 0 1.411835 5.375165 12.073967 39 1 0 0.804189 6.216045 14.299797 40 1 0 0.478769 10.209627 12.716102 41 1 0 1.085830 9.355789 10.465557 42 1 0 4.663077 8.537377 5.075985 43 1 0 4.937557 6.835321 5.535962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204833 0.000000 3 F 5.662052 5.447860 0.000000 4 O 2.787853 4.942616 4.243620 0.000000 5 H 2.818579 4.495821 4.577438 0.967095 0.000000 6 N 6.789565 5.090143 5.481028 4.138230 4.676731 7 N 6.466932 5.142234 3.516066 4.007133 4.645791 8 N 5.274738 5.258112 3.658396 2.862510 3.632568 9 N 2.609829 7.791405 4.734900 4.200149 4.263193 10 N 9.342315 14.872670 11.574769 11.708289 11.642070 11 C 7.214190 5.013129 4.714693 4.565367 5.118477 12 C 5.528741 5.216589 4.890466 2.987866 3.667435 13 C 4.217000 5.748772 2.999339 2.346319 3.198279 14 C 3.325089 4.905919 2.853361 1.410810 1.953367 15 C 4.576793 3.622323 2.366956 2.465535 2.543127 16 C 5.120133 2.351999 3.636923 2.781276 2.520138 17 C 6.432316 1.350690 4.098429 4.169304 3.855996 18 C 7.169276 2.377666 3.632022 5.061022 4.858501 19 C 6.803406 3.632930 2.374550 4.893992 4.874058 20 C 5.595023 4.077086 1.376307 3.769219 3.898298 21 C 2.816884 5.870441 2.861942 2.397769 2.692327 22 C 1.777468 6.773978 4.174466 2.859733 2.989077 23 C 1.683462 8.573440 6.591597 4.421892 4.384880 24 C 2.564135 8.719433 6.053954 4.890247 4.885348 25 C 3.991189 9.970908 7.059395 6.348239 6.318832 26 C 4.674151 11.081860 8.405407 7.290144 7.242250 27 C 6.053822 12.273392 9.423535 8.632097 8.573933 28 C 6.759095 12.462399 9.285103 9.123621 9.069687 29 C 6.316213 11.493569 8.091444 8.399361 8.360359 30 C 5.008670 10.216707 6.887945 7.015408 6.990323 31 C 8.182874 13.783411 10.530501 10.548487 10.487017 32 H 8.255214 5.245491 5.267490 5.581811 6.070980 33 H 4.970287 5.617266 5.501861 2.661519 3.333945 34 H 4.820922 2.565416 4.532924 2.427393 2.016868 35 H 8.183945 2.592132 4.546254 6.105135 5.843542 36 H 3.766294 6.151648 2.190958 3.379526 3.649267 37 H 2.418392 9.358291 7.661042 5.198048 5.118647 38 H 4.381692 11.127992 8.781579 7.130120 7.081200 39 H 6.740095 13.150554 10.445853 9.415253 9.348790 40 H 7.154445 11.836672 8.235170 9.035556 9.000031 41 H 4.965626 9.509518 5.958282 6.589125 6.581692 42 H 4.858195 6.198872 2.364728 3.300628 4.069718 43 H 3.845620 6.622749 3.921656 2.496897 3.445745 6 7 8 9 10 6 N 0.000000 7 N 2.262824 0.000000 8 N 2.188333 1.351528 0.000000 9 N 7.950131 6.870938 6.000444 0.000000 10 N 15.510111 14.279543 13.487724 7.598400 0.000000 11 C 1.359402 1.320295 2.080317 7.936644 15.440316 12 C 1.320656 2.207557 1.346148 6.760748 14.287121 13 C 3.587541 2.428216 1.438898 4.645348 12.068376 14 C 4.254796 3.352069 2.457227 3.772947 11.363033 15 C 4.241946 3.172344 2.844020 4.691559 12.120286 16 C 4.075322 3.663382 3.397272 5.665950 13.040735 17 C 4.672438 4.212633 4.344288 6.742692 13.902260 18 C 5.386795 4.400138 4.830140 6.993563 13.901686 19 C 5.485636 3.975312 4.439610 6.253614 13.073958 20 C 4.931929 3.317466 3.465015 5.100089 12.195182 21 C 5.696984 4.550010 3.748163 2.375113 9.921936 22 C 6.680488 5.785825 4.821202 1.342938 8.896295 23 C 8.422608 7.916976 6.777196 2.307077 7.766939 24 C 8.819814 7.956145 6.964651 1.336832 6.853330 25 C 10.240796 9.257810 8.325305 2.434577 5.384413 26 C 11.232167 10.407982 9.390927 3.711236 4.830687 27 C 12.552511 11.629317 10.660763 4.853932 3.507116 28 C 12.960858 11.821406 10.975111 5.054537 2.592738 29 C 12.120105 10.829244 10.085973 4.215138 3.508616 30 C 10.750265 9.511274 8.737325 2.830660 4.830413 31 C 14.364786 13.170661 12.356679 6.452606 1.162947 32 H 2.151652 2.099254 3.122605 8.870775 16.335118 33 H 2.152560 3.232386 2.130827 6.568048 14.005206 34 H 3.912481 4.067176 3.542207 5.858182 13.252532 35 H 6.166969 5.274161 5.823598 7.949947 14.642901 36 H 6.195959 4.694187 4.159779 2.551474 9.719553 37 H 9.154791 8.821903 7.627268 3.342753 7.697754 38 H 11.074908 10.457495 9.349288 4.068122 5.631040 39 H 13.349641 12.527088 11.508444 5.817612 3.488162 40 H 12.623505 11.186688 10.552655 4.857352 3.489950 41 H 10.159452 8.780483 8.115771 2.472136 5.650266 42 H 4.212737 2.498823 2.051566 4.721586 11.905256 43 H 4.005001 3.239832 2.080997 4.564015 11.811585 11 12 13 14 15 11 C 0.000000 12 C 2.088838 0.000000 13 C 3.460861 2.511893 0.000000 14 C 4.247620 3.194044 1.550089 0.000000 15 C 3.961852 3.580090 2.535500 1.559944 0.000000 16 C 4.014293 3.662552 3.533647 2.555273 1.397041 17 C 4.391819 4.606347 4.663312 3.826669 2.396556 18 C 4.762894 5.381695 5.048709 4.357090 2.798179 19 C 4.688159 5.304022 4.400565 3.861518 2.429757 20 C 4.269964 4.462209 3.141711 2.585144 1.395374 21 C 5.595842 4.599164 2.495395 1.476626 2.449265 22 C 6.764067 5.480892 3.541437 2.560360 3.653693 23 C 8.768805 7.148094 5.574766 4.718460 5.889870 24 C 8.955463 7.573782 5.634318 4.780461 5.809471 25 C 10.313513 8.999126 6.953949 6.149770 7.088748 26 C 11.414815 9.956218 8.043981 7.276881 8.303106 27 C 12.679673 11.282342 9.285483 8.539351 9.502515 28 C 12.945320 11.729765 9.568557 8.826894 9.649729 29 C 11.992807 10.937580 8.679623 7.931373 8.634314 30 C 10.651576 9.566802 7.340934 6.557507 7.299668 31 C 14.316978 13.138366 10.941820 10.222007 11.005249 32 H 1.081540 3.132830 4.448626 5.201142 4.707215 33 H 3.149162 1.079613 2.838515 3.303418 3.989212 34 H 4.212104 3.436301 3.765173 2.778401 2.177689 35 H 5.502618 6.311230 6.118629 5.444606 3.885049 36 H 5.861712 5.208551 2.918459 2.197010 2.685253 37 H 9.607228 7.875406 6.484865 5.667491 6.856103 38 H 11.383814 9.780757 8.062776 7.316533 8.441502 39 H 13.545092 12.062671 10.151859 9.424865 10.438516 40 H 12.389246 11.487959 9.155063 8.432758 9.004866 41 H 9.953170 9.033766 6.736535 5.953113 6.555554 42 H 3.750596 3.336915 1.087633 2.183640 2.840770 43 H 4.126605 2.786538 1.092408 2.158519 3.472589 16 17 18 19 20 16 C 0.000000 17 C 1.388513 0.000000 18 C 2.435192 1.397733 0.000000 19 C 2.806122 2.399460 1.385697 0.000000 20 C 2.397730 2.726525 2.372361 1.369931 0.000000 21 C 3.584248 4.728982 5.031631 4.312731 3.017275 22 C 4.564523 5.760138 6.183968 5.563225 4.330530 23 C 6.533776 7.766647 8.368122 7.892987 6.709190 24 C 6.646866 7.776301 8.150890 7.506082 6.358024 25 C 7.962228 9.012395 9.272074 8.559549 7.479939 26 C 9.099590 10.194865 10.546205 9.891744 8.793955 27 C 10.331178 11.369372 11.633415 10.930984 9.884577 28 C 10.557246 11.492255 11.590847 10.800595 9.838876 29 C 9.602227 10.464825 10.450936 9.600560 8.690145 30 C 8.267882 9.181335 9.233068 8.406936 7.434224 31 C 11.921077 12.812502 12.851958 12.038397 11.125368 32 H 4.660169 4.742956 4.940020 4.950544 4.801964 33 H 4.002864 5.103444 6.036410 6.009107 5.072797 34 H 1.083592 2.134870 3.403660 3.888275 3.398226 35 H 3.400247 2.139944 1.090716 2.178439 3.380555 36 H 3.976213 4.902305 4.897236 3.942987 2.710344 37 H 7.398682 8.640822 9.320322 8.912228 7.740855 38 H 9.148470 10.313026 10.797658 10.227169 9.084999 39 H 11.222734 12.289874 12.612847 11.946379 10.883817 40 H 10.011050 10.773295 10.622509 9.713365 8.898312 41 H 7.582267 8.418717 8.358893 7.471351 6.548420 42 H 4.046888 4.993683 5.080397 4.178241 2.941478 43 H 4.386325 5.611876 6.095349 5.467778 4.175880 21 22 23 24 25 21 C 0.000000 22 C 1.380831 0.000000 23 C 3.789256 2.423584 0.000000 24 C 3.523040 2.222136 1.406403 0.000000 25 C 4.800394 3.603201 2.553515 1.469177 0.000000 26 C 6.013629 4.724490 3.018518 2.505755 1.402001 27 C 7.213664 5.983569 4.403351 3.775134 2.421597 28 C 7.409150 6.328183 5.213508 4.260629 2.791676 29 C 6.470828 5.549974 4.968921 3.755111 2.422217 30 C 5.104642 4.165559 3.793633 2.476266 1.402943 31 C 8.789162 7.742393 6.617806 5.690397 4.221467 32 H 6.511355 7.732997 9.799228 9.935634 11.271641 33 H 4.622249 5.256365 6.611410 7.215534 8.663752 34 H 3.903094 4.657345 6.333615 6.673563 8.051172 35 H 6.078306 7.199397 9.345191 9.098963 10.168245 36 H 1.084740 2.090488 4.457958 3.863721 4.920952 37 H 4.838212 3.488221 1.082318 2.239070 2.936919 38 H 6.192586 4.836538 2.714435 2.745139 2.168229 39 H 8.148213 6.872765 5.059806 4.653296 3.406603 40 H 6.957426 6.195927 5.915616 4.625163 3.407878 41 H 4.479296 3.779787 4.067676 2.667056 2.150962 42 H 2.683418 3.843331 6.015529 5.831730 7.024241 43 H 2.806734 3.482383 5.160769 5.363770 6.682892 26 27 28 29 30 26 C 0.000000 27 C 1.386808 0.000000 28 C 2.410276 1.401777 0.000000 29 C 2.795729 2.432962 1.402688 0.000000 30 C 2.421258 2.794414 2.409357 1.385626 0.000000 31 C 3.716328 2.449688 1.429791 2.451315 3.716002 32 H 12.407654 13.653959 13.866510 12.866983 11.541399 33 H 9.507328 10.863461 11.428100 10.745647 9.374237 34 H 9.075714 10.361292 10.725218 9.882193 8.528382 35 H 11.446534 12.494233 12.397777 11.233912 10.063706 36 H 6.242595 7.316249 7.307340 6.222210 4.923278 37 H 2.881721 4.213546 5.257507 5.298261 4.310050 38 H 1.084852 2.131330 3.386683 3.880450 3.411871 39 H 2.149940 1.084815 2.159228 3.414649 3.879202 40 H 3.880699 3.414494 2.159911 1.084997 2.149905 41 H 3.400304 3.878936 3.396831 2.147311 1.084596 42 H 8.193506 9.348659 9.486912 8.503623 7.220467 43 H 7.648490 8.909464 9.305903 8.537710 7.215260 31 32 33 34 35 31 C 0.000000 32 H 15.222816 0.000000 33 H 12.848512 4.165311 0.000000 34 H 12.115531 4.940343 3.523267 0.000000 35 H 13.620685 5.503904 6.990291 4.269095 0.000000 36 H 8.624713 6.676646 5.406180 4.531910 5.891862 37 H 6.588743 10.655040 7.232696 7.091229 10.285238 38 H 4.578967 12.410514 9.226704 8.998617 11.727013 39 H 2.671572 14.540399 11.578145 11.186220 13.479510 40 H 2.673447 13.209795 11.383078 10.390301 11.346052 41 H 4.595566 10.794145 8.951838 7.955974 9.168538 42 H 10.810621 4.594017 3.830800 4.508194 6.114068 43 H 10.682598 5.155767 2.775710 4.419976 7.172324 36 37 38 39 40 36 H 0.000000 37 H 5.537731 0.000000 38 H 6.592808 2.216771 0.000000 39 H 8.315792 4.659610 2.455734 0.000000 40 H 6.552681 6.323555 4.965378 4.308444 0.000000 41 H 4.121634 4.793954 4.305652 4.963740 2.482441 42 H 2.687860 6.986847 8.339179 10.264419 8.869963 43 H 3.385446 5.981622 7.570223 9.709430 9.100612 41 42 43 41 H 0.000000 42 H 6.520274 0.000000 43 H 6.744588 1.784352 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400762 0.0577761 0.0549497 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1205701440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0758084047 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.001712 -0.000998 0.000535 Rot= 1.000000 0.000017 -0.000005 -0.000066 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2298 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2157 413. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147297 A.U. after 8 cycles NFock= 8 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 0.000006050 0.000019702 -0.000016065 2 9 -0.000002489 0.000007889 0.000003125 3 9 -0.000009365 0.000000268 -0.000010674 4 8 0.000020143 0.000039718 -0.000000998 5 1 -0.000020438 -0.000003390 -0.000001122 6 7 -0.000024075 -0.000002083 0.000010242 7 7 -0.000002962 0.000016841 0.000009581 8 7 -0.000001030 0.000013588 0.000000786 9 7 -0.000006835 -0.000004330 0.000022464 10 7 -0.000005164 -0.000006072 -0.000011507 11 6 0.000009964 -0.000021316 0.000018542 12 6 0.000019105 -0.000007233 -0.000019049 13 6 0.000012152 0.000011162 -0.000015405 14 6 -0.000007579 -0.000058713 0.000005204 15 6 -0.000010292 0.000039308 -0.000020254 16 6 -0.000010968 -0.000028246 0.000005871 17 6 0.000013604 0.000012473 0.000013646 18 6 -0.000002905 -0.000010257 -0.000007402 19 6 -0.000010621 0.000004691 -0.000017214 20 6 0.000018680 -0.000012067 0.000027204 21 6 0.000004024 0.000009821 0.000011257 22 6 -0.000001752 -0.000025995 -0.000006722 23 6 -0.000009745 -0.000011147 0.000024242 24 6 0.000008292 0.000015254 -0.000030718 25 6 0.000002461 -0.000005209 -0.000002103 26 6 -0.000004942 0.000007739 0.000014595 27 6 0.000003463 -0.000006250 -0.000018230 28 6 -0.000007138 0.000003388 -0.000001523 29 6 0.000002727 -0.000013550 -0.000004368 30 6 -0.000004003 0.000010842 0.000006025 31 6 0.000011689 0.000008312 0.000017202 32 1 -0.000000682 0.000000711 0.000002447 33 1 0.000002107 -0.000006316 -0.000006977 34 1 0.000004821 0.000000742 -0.000007436 35 1 0.000004139 0.000007310 0.000001067 36 1 0.000002628 -0.000002749 0.000004037 37 1 0.000000324 0.000001713 -0.000000915 38 1 0.000001921 -0.000004066 -0.000002423 39 1 -0.000001022 -0.000001696 0.000003446 40 1 -0.000000543 0.000003130 0.000001934 41 1 0.000001866 -0.000001298 -0.000000575 42 1 -0.000006219 0.000003065 0.000003921 43 1 0.000000611 -0.000005684 -0.000005158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058713 RMS 0.000012954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035349 RMS 0.000006684 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.51D-08 DEPred=-4.98D-08 R= 9.06D-01 Trust test= 9.06D-01 RLast= 4.48D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00030 0.00325 0.00530 0.00651 0.01123 Eigenvalues --- 0.01289 0.01436 0.01562 0.01598 0.01794 Eigenvalues --- 0.01822 0.01850 0.02017 0.02034 0.02062 Eigenvalues --- 0.02071 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02176 0.02195 0.02196 0.02200 0.02239 Eigenvalues --- 0.02261 0.02307 0.02397 0.02434 0.02500 Eigenvalues --- 0.02541 0.03276 0.03988 0.04639 0.05500 Eigenvalues --- 0.05546 0.06316 0.06417 0.07244 0.07485 Eigenvalues --- 0.08009 0.08449 0.09338 0.11942 0.12874 Eigenvalues --- 0.15532 0.15744 0.15802 0.15972 0.15999 Eigenvalues --- 0.16002 0.16005 0.16015 0.16055 0.16093 Eigenvalues --- 0.16129 0.16539 0.19454 0.22043 0.22205 Eigenvalues --- 0.23005 0.23075 0.23604 0.23740 0.24007 Eigenvalues --- 0.24064 0.24274 0.24694 0.24963 0.25007 Eigenvalues --- 0.25124 0.25189 0.25731 0.25893 0.26213 Eigenvalues --- 0.27296 0.29120 0.32758 0.33899 0.34378 Eigenvalues --- 0.34624 0.34909 0.35089 0.35271 0.35306 Eigenvalues --- 0.35339 0.35386 0.35411 0.35569 0.35740 Eigenvalues --- 0.35911 0.36039 0.36475 0.38841 0.40113 Eigenvalues --- 0.40824 0.41231 0.41612 0.42019 0.42342 Eigenvalues --- 0.43679 0.44469 0.44807 0.45418 0.45812 Eigenvalues --- 0.46433 0.46470 0.46862 0.47129 0.48630 Eigenvalues --- 0.48851 0.51243 0.51532 0.52256 0.53282 Eigenvalues --- 0.54080 0.54462 0.55723 0.56279 0.58150 Eigenvalues --- 0.60311 0.69507 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.36933453D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31904 -0.09019 -0.91766 0.68881 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139502 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35893 -0.00002 -0.00006 -0.00004 -0.00009 3.35884 R2 3.18128 0.00002 0.00004 0.00002 0.00006 3.18134 R3 2.55244 -0.00000 0.00000 -0.00000 0.00000 2.55244 R4 2.60084 -0.00001 -0.00005 -0.00001 -0.00006 2.60078 R5 1.82754 0.00002 0.00003 0.00001 0.00004 1.82758 R6 2.66605 -0.00004 -0.00007 -0.00004 -0.00011 2.66593 R7 2.56890 -0.00001 -0.00001 -0.00001 -0.00002 2.56888 R8 2.49568 -0.00003 -0.00001 -0.00002 -0.00003 2.49565 R9 2.55402 -0.00001 -0.00000 -0.00001 -0.00001 2.55401 R10 2.49500 0.00000 0.00000 0.00000 0.00000 2.49500 R11 2.54385 0.00002 0.00002 0.00002 0.00003 2.54388 R12 2.71912 -0.00001 -0.00002 -0.00001 -0.00003 2.71909 R13 2.53778 0.00001 0.00003 -0.00000 0.00003 2.53781 R14 2.52625 -0.00002 -0.00002 -0.00002 -0.00004 2.52620 R15 2.19765 -0.00001 -0.00001 -0.00000 -0.00001 2.19764 R16 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R17 2.04017 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92924 0.00001 0.00004 0.00002 0.00006 2.92930 R19 2.05533 0.00000 0.00001 -0.00000 0.00001 2.05534 R20 2.06435 0.00000 0.00000 -0.00000 0.00000 2.06436 R21 2.94787 0.00002 0.00004 0.00006 0.00010 2.94797 R22 2.79042 0.00001 -0.00001 0.00000 -0.00000 2.79041 R23 2.64003 0.00001 0.00001 0.00001 0.00002 2.64004 R24 2.63687 -0.00000 -0.00002 -0.00001 -0.00003 2.63685 R25 2.62391 -0.00000 0.00000 -0.00000 -0.00000 2.62391 R26 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 R27 2.64133 -0.00001 -0.00003 0.00000 -0.00002 2.64131 R28 2.61859 -0.00001 -0.00001 -0.00001 -0.00002 2.61857 R29 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R30 2.58880 0.00001 0.00003 0.00001 0.00004 2.58884 R31 2.60939 -0.00000 0.00000 -0.00000 -0.00000 2.60939 R32 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 R33 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65771 R34 2.04528 -0.00000 0.00001 -0.00001 0.00000 2.04529 R35 2.77634 0.00000 -0.00001 0.00000 -0.00001 2.77633 R36 2.64940 0.00000 -0.00001 0.00000 -0.00000 2.64939 R37 2.65118 0.00001 -0.00001 0.00001 -0.00000 2.65118 R38 2.62069 -0.00001 -0.00001 -0.00001 -0.00002 2.62067 R39 2.05007 0.00000 0.00001 0.00001 0.00002 2.05009 R40 2.64897 0.00000 -0.00000 0.00001 0.00001 2.64898 R41 2.05000 0.00000 0.00001 0.00000 0.00001 2.05001 R42 2.65070 -0.00000 -0.00001 -0.00000 -0.00001 2.65069 R43 2.70191 0.00000 0.00001 0.00000 0.00002 2.70193 R44 2.61845 -0.00000 0.00000 -0.00001 -0.00000 2.61845 R45 2.05035 0.00000 0.00001 0.00000 0.00001 2.05036 R46 2.04959 0.00000 0.00000 -0.00000 0.00000 2.04959 A1 1.55080 -0.00000 0.00002 -0.00000 0.00002 1.55081 A2 1.90302 -0.00000 -0.00002 0.00003 0.00001 1.90303 A3 1.78725 -0.00000 -0.00001 -0.00001 -0.00001 1.78724 A4 1.78480 -0.00002 -0.00002 -0.00001 -0.00003 1.78476 A5 1.91695 0.00001 0.00001 0.00000 0.00001 1.91697 A6 2.11064 -0.00001 -0.00001 -0.00001 -0.00002 2.11062 A7 2.24787 0.00000 -0.00002 0.00001 -0.00002 2.24785 A8 1.95544 -0.00000 -0.00002 -0.00002 -0.00004 1.95540 A9 2.01087 0.00002 0.00002 0.00002 0.00004 2.01091 A10 2.15098 -0.00001 -0.00001 -0.00000 -0.00001 2.15096 A11 2.12130 -0.00001 -0.00001 -0.00001 -0.00002 2.12127 A12 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92479 A13 2.21995 -0.00001 -0.00003 -0.00002 -0.00005 2.21989 A14 2.13844 0.00001 0.00004 0.00002 0.00006 2.13850 A15 1.92920 0.00000 0.00001 0.00001 0.00002 1.92922 A16 1.88104 0.00001 0.00002 0.00002 0.00005 1.88108 A17 1.91700 -0.00001 -0.00002 -0.00002 -0.00005 1.91696 A18 1.92913 -0.00001 -0.00005 -0.00001 -0.00006 1.92907 A19 1.89009 0.00000 0.00002 -0.00001 0.00000 1.89010 A20 1.91757 0.00000 0.00002 0.00002 0.00004 1.91760 A21 1.82787 0.00001 0.00005 0.00003 0.00007 1.82795 A22 1.95629 -0.00001 -0.00001 -0.00001 -0.00002 1.95626 A23 1.95935 0.00000 0.00001 0.00001 0.00002 1.95937 A24 1.90637 -0.00000 -0.00007 0.00001 -0.00006 1.90630 A25 1.93808 -0.00001 -0.00008 0.00001 -0.00007 1.93801 A26 1.87617 0.00001 0.00010 -0.00004 0.00005 1.87622 A27 2.08514 -0.00002 -0.00004 -0.00005 -0.00009 2.08505 A28 2.12809 0.00001 0.00000 0.00003 0.00003 2.12811 A29 2.06529 0.00001 0.00004 0.00002 0.00006 2.06535 A30 2.07191 -0.00001 -0.00003 -0.00003 -0.00006 2.07185 A31 2.13399 0.00001 0.00002 0.00002 0.00004 2.13403 A32 2.07567 0.00000 0.00001 0.00001 0.00001 2.07569 A33 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 A34 2.09054 -0.00001 -0.00003 -0.00002 -0.00005 2.09049 A35 2.12676 0.00001 0.00003 0.00002 0.00005 2.12681 A36 2.07860 -0.00000 -0.00001 -0.00000 -0.00001 2.07858 A37 2.06120 0.00001 0.00004 0.00002 0.00006 2.06125 A38 2.14260 -0.00001 -0.00003 -0.00001 -0.00004 2.14255 A39 2.07411 0.00000 0.00002 0.00000 0.00002 2.07413 A40 2.04714 0.00001 0.00003 0.00003 0.00006 2.04720 A41 2.08892 -0.00001 0.00001 -0.00001 -0.00001 2.08892 A42 2.14604 -0.00001 -0.00004 -0.00001 -0.00005 2.14599 A43 2.22092 0.00000 0.00001 -0.00002 -0.00002 2.22091 A44 2.04744 0.00000 0.00002 0.00002 0.00004 2.04748 A45 2.01479 -0.00000 -0.00003 0.00001 -0.00003 2.01476 A46 1.96835 0.00000 0.00001 0.00002 0.00003 1.96838 A47 2.19495 0.00001 0.00003 -0.00001 0.00002 2.19497 A48 2.11842 -0.00001 -0.00004 -0.00001 -0.00005 2.11837 A49 1.95225 -0.00001 -0.00004 -0.00002 -0.00006 1.95218 A50 2.10110 0.00001 0.00006 0.00000 0.00006 2.10116 A51 2.22976 0.00000 -0.00001 0.00001 -0.00000 2.22976 A52 1.99787 0.00001 0.00004 0.00002 0.00006 1.99792 A53 2.09955 -0.00000 0.00000 -0.00001 -0.00000 2.09955 A54 2.18571 -0.00000 -0.00004 -0.00001 -0.00006 2.18565 A55 2.12122 -0.00000 -0.00004 -0.00000 -0.00004 2.12118 A56 2.07878 0.00000 0.00002 0.00000 0.00002 2.07880 A57 2.08319 -0.00000 0.00002 -0.00000 0.00002 2.08321 A58 2.10362 0.00000 -0.00001 0.00000 -0.00000 2.10362 A59 2.10878 -0.00000 -0.00005 -0.00001 -0.00005 2.10873 A60 2.07074 0.00000 0.00005 0.00000 0.00006 2.07080 A61 2.08764 0.00000 -0.00000 0.00000 -0.00000 2.08764 A62 2.10122 0.00000 0.00001 0.00000 0.00001 2.10123 A63 2.09432 -0.00000 -0.00001 -0.00000 -0.00001 2.09431 A64 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A65 2.09078 0.00000 0.00000 0.00000 0.00001 2.09079 A66 2.09197 0.00000 -0.00000 -0.00000 -0.00001 2.09196 A67 2.08666 0.00000 0.00001 0.00001 0.00001 2.08667 A68 2.09385 -0.00000 -0.00001 -0.00000 -0.00002 2.09383 A69 2.10268 -0.00000 0.00001 -0.00000 0.00000 2.10268 A70 2.10481 -0.00000 -0.00002 -0.00000 -0.00002 2.10479 A71 2.07944 -0.00000 0.00000 -0.00000 0.00000 2.07944 A72 2.09893 0.00000 0.00002 0.00001 0.00002 2.09895 A73 3.14192 -0.00000 -0.00000 -0.00001 -0.00001 3.14191 A74 3.14180 -0.00002 -0.00005 -0.00012 -0.00017 3.14163 D1 -0.00824 0.00000 0.00010 -0.00014 -0.00003 -0.00827 D2 3.07550 -0.00000 0.00000 -0.00009 -0.00009 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-0.00000 -0.00013 0.00004 -0.00009 -0.08513 D40 -3.12121 0.00000 -0.00009 0.00003 -0.00005 -3.12127 D41 1.93260 0.00000 -0.00012 0.00007 -0.00005 1.93255 D42 -1.10357 0.00000 -0.00008 0.00006 -0.00002 -1.10359 D43 -2.24614 -0.00000 -0.00020 0.00006 -0.00014 -2.24628 D44 1.00087 -0.00000 -0.00016 0.00005 -0.00010 1.00077 D45 0.14590 0.00000 0.00014 -0.00017 -0.00003 0.14588 D46 -3.00515 0.00000 0.00008 -0.00010 -0.00002 -3.00517 D47 -1.89375 -0.00000 0.00013 -0.00021 -0.00009 -1.89384 D48 1.23838 -0.00000 0.00007 -0.00015 -0.00008 1.23831 D49 2.30513 -0.00000 0.00020 -0.00020 -0.00000 2.30512 D50 -0.84592 -0.00000 0.00014 -0.00014 0.00000 -0.84592 D51 -3.06616 0.00000 0.00004 0.00003 0.00007 -3.06609 D52 0.01381 -0.00000 -0.00004 -0.00007 -0.00010 0.01370 D53 -0.02620 0.00000 0.00000 0.00004 0.00004 -0.02617 D54 3.05377 -0.00000 -0.00008 -0.00006 -0.00014 3.05363 D55 0.01729 -0.00000 0.00001 -0.00013 -0.00012 0.01717 D56 3.10874 -0.00000 -0.00008 -0.00003 -0.00010 3.10864 D57 -3.02004 0.00000 0.00005 -0.00013 -0.00007 -3.02011 D58 0.07141 -0.00000 -0.00003 -0.00003 -0.00006 0.07136 D59 3.13613 0.00000 0.00001 0.00001 0.00002 3.13615 D60 -0.04771 0.00000 0.00004 -0.00002 0.00002 -0.04769 D61 0.05407 0.00000 0.00009 0.00010 0.00019 0.05425 D62 -3.12977 0.00000 0.00012 0.00007 0.00019 -3.12958 D63 -3.10504 -0.00000 -0.00003 -0.00003 -0.00006 -3.10510 D64 0.07823 -0.00000 -0.00004 -0.00004 -0.00008 0.07815 D65 0.07940 -0.00000 -0.00006 -0.00001 -0.00006 0.07934 D66 -3.02051 -0.00000 -0.00007 -0.00002 -0.00008 -3.02060 D67 -0.03486 0.00000 0.00003 0.00002 0.00005 -0.03481 D68 3.06301 0.00000 0.00005 0.00003 0.00007 3.06309 D69 3.05004 -0.00000 -0.00007 0.00011 0.00003 3.05007 D70 -0.04025 0.00000 0.00001 0.00000 0.00001 -0.04024 D71 0.06149 0.00000 0.00003 0.00007 0.00010 0.06159 D72 3.14060 0.00000 -0.00008 0.00012 0.00004 3.14063 D73 -3.07079 0.00000 0.00009 0.00000 0.00009 -3.07071 D74 0.00831 0.00000 -0.00002 0.00005 0.00003 0.00834 D75 0.00546 0.00000 0.00012 -0.00011 0.00002 0.00547 D76 3.13523 0.00000 -0.00006 -0.00008 -0.00013 3.13510 D77 -3.12280 -0.00000 0.00023 -0.00002 0.00021 -3.12259 D78 0.00697 -0.00000 0.00005 0.00001 0.00006 0.00703 D79 -3.01575 0.00000 0.00223 0.00004 0.00227 -3.01347 D80 0.12317 0.00000 0.00222 0.00005 0.00227 0.12544 D81 0.13830 0.00000 0.00243 0.00001 0.00243 0.14074 D82 -3.00596 0.00000 0.00241 0.00002 0.00243 -3.00353 D83 -3.14085 0.00000 0.00006 0.00001 0.00007 -3.14078 D84 0.01092 0.00000 0.00024 0.00001 0.00024 0.01116 D85 0.00343 0.00000 0.00007 -0.00000 0.00007 0.00350 D86 -3.12799 0.00000 0.00025 -0.00000 0.00025 -3.12775 D87 3.14101 -0.00000 -0.00006 -0.00001 -0.00007 3.14093 D88 0.00112 -0.00000 -0.00003 -0.00001 -0.00004 0.00108 D89 -0.00320 -0.00000 -0.00008 0.00000 -0.00007 -0.00328 D90 3.14009 -0.00000 -0.00004 -0.00000 -0.00004 3.14005 D91 -0.00140 -0.00000 -0.00001 -0.00000 -0.00001 -0.00141 D92 -3.13954 0.00000 0.00004 -0.00000 0.00004 -3.13950 D93 3.13024 -0.00000 -0.00018 -0.00000 -0.00019 3.13006 D94 -0.00790 -0.00000 -0.00013 -0.00000 -0.00013 -0.00804 D95 -0.00090 0.00000 -0.00005 0.00001 -0.00004 -0.00094 D96 -3.14085 0.00000 -0.00004 0.00000 -0.00004 -3.14088 D97 3.13726 -0.00000 -0.00010 0.00000 -0.00009 3.13717 D98 -0.00269 0.00000 -0.00009 0.00000 -0.00009 -0.00277 D99 0.00112 -0.00000 0.00004 -0.00000 0.00004 0.00116 D100 3.14142 0.00000 0.00001 -0.00000 0.00001 3.14142 D101 3.14107 -0.00000 0.00003 -0.00000 0.00003 3.14110 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00095 0.00000 0.00002 -0.00000 0.00002 0.00097 D104 3.14082 0.00000 -0.00002 0.00000 -0.00001 3.14080 D105 -3.13934 -0.00000 0.00005 0.00000 0.00005 -3.13929 D106 0.00053 0.00000 0.00001 0.00001 0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.008597 0.000006 NO RMS Displacement 0.001395 0.000004 NO Predicted change in Energy=-1.989579D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180171 5.338186 7.760382 2 9 0 -0.063528 7.398338 1.230982 3 9 0 2.938680 10.139808 4.857278 4 8 0 2.663762 5.910677 5.075107 5 1 0 1.715768 5.731347 5.008325 6 7 0 4.867623 6.189622 1.583749 7 7 0 4.824881 8.208841 2.604233 8 7 0 4.672596 7.214832 3.507211 9 7 0 1.848581 7.718658 8.777517 10 7 0 -0.029309 9.145075 16.000722 11 6 0 4.941124 7.542293 1.470485 12 6 0 4.689640 6.022950 2.881685 13 6 0 4.373719 7.505998 4.884266 14 6 0 2.863059 7.304237 5.167242 15 6 0 2.032288 8.087127 4.103998 16 6 0 1.298474 7.379938 3.148408 17 6 0 0.638343 8.090224 2.154583 18 6 0 0.643059 9.487493 2.119380 19 6 0 1.402875 10.182292 3.046777 20 6 0 2.093940 9.476961 3.996361 21 6 0 2.497006 7.835115 6.495621 22 6 0 2.162808 7.110149 7.622311 23 6 0 1.773092 5.494639 9.386407 24 6 0 1.638073 6.842407 9.764901 25 6 0 1.282701 7.313285 11.110432 26 6 0 1.204690 6.432739 12.198620 27 6 0 0.866332 6.899722 13.459830 28 6 0 0.602368 8.263837 13.645576 29 6 0 0.680178 9.154321 12.564601 30 6 0 1.018887 8.676860 11.308709 31 6 0 0.254021 8.749614 14.944422 32 1 0 5.092654 8.050960 0.528135 33 1 0 4.570178 5.088669 3.409338 34 1 0 1.273158 6.296930 3.123504 35 1 0 0.012112 9.984964 1.381756 36 1 0 2.493746 8.913012 6.617210 37 1 0 1.635512 4.616070 10.003337 38 1 0 1.416384 5.375962 12.074800 39 1 0 0.808507 6.216736 14.300676 40 1 0 0.474463 10.208931 12.715292 41 1 0 1.081658 9.355168 10.464724 42 1 0 4.663379 8.536631 5.076218 43 1 0 4.937349 6.834381 5.535887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204961 0.000000 3 F 5.662059 5.447838 0.000000 4 O 2.787885 4.942524 4.243652 0.000000 5 H 2.818521 4.495895 4.577428 0.967115 0.000000 6 N 6.789560 5.089370 5.480948 4.138163 4.676743 7 N 6.466918 5.141913 3.516049 4.007146 4.645882 8 N 5.274793 5.257924 3.658501 2.862610 3.632754 9 N 2.609821 7.791595 4.734823 4.200137 4.263080 10 N 9.342239 14.872709 11.574748 11.708246 11.641805 11 C 7.214136 5.012447 4.714577 4.565289 5.118473 12 C 5.528835 5.216236 4.890537 2.987957 3.667634 13 C 4.217002 5.748672 2.999503 2.346364 3.198355 14 C 3.325066 4.905906 2.853465 1.410751 1.953333 15 C 4.576865 3.622305 2.366955 2.465512 2.543165 16 C 5.120199 2.352001 3.636949 2.781171 2.520174 17 C 6.432412 1.350691 4.098403 4.169198 3.856033 18 C 7.169404 2.377622 3.632007 5.060947 4.858533 19 C 6.803501 3.632885 2.374535 4.893942 4.874063 20 C 5.595064 4.077091 1.376273 3.769188 3.898296 21 C 2.816852 5.870565 2.861967 2.397735 2.692252 22 C 1.777419 6.774121 4.174471 2.859709 2.988956 23 C 1.683493 8.573692 6.591600 4.421955 4.384851 24 C 2.564108 8.719649 6.053857 4.890227 4.885233 25 C 3.991154 9.971114 7.059280 6.348211 6.318686 26 C 4.674139 11.082863 8.405021 7.290122 7.242479 27 C 6.053782 12.274282 9.423199 8.632065 8.574064 28 C 6.759024 12.462530 9.285031 9.123576 9.069469 29 C 6.316121 11.492932 8.091652 8.399306 8.359814 30 C 5.008588 10.216009 6.888163 7.015353 6.989745 31 C 8.182807 13.783513 10.530456 10.548450 10.486785 32 H 8.255125 5.244627 5.267293 5.581692 6.070919 33 H 4.970510 5.617030 5.502029 2.661749 3.334284 34 H 4.821047 2.565437 4.532952 2.427288 2.017012 35 H 8.184124 2.592121 4.546210 6.105072 5.843603 36 H 3.766239 6.151857 2.190970 3.379498 3.649212 37 H 2.418461 9.358523 7.661060 5.198148 5.118635 38 H 4.381667 11.129624 8.780901 7.130047 7.081737 39 H 6.740086 13.151940 10.445376 9.415241 9.349145 40 H 7.154351 11.835466 8.235625 9.035511 8.999275 41 H 4.965516 9.508030 5.958829 6.589047 6.580765 42 H 4.858097 6.198807 2.364889 3.300623 4.069722 43 H 3.845648 6.622615 3.921866 2.496948 3.445808 6 7 8 9 10 6 N 0.000000 7 N 2.262844 0.000000 8 N 2.188332 1.351523 0.000000 9 N 7.950022 6.870813 6.000418 0.000000 10 N 15.510118 14.279553 13.487830 7.598410 0.000000 11 C 1.359394 1.320297 2.080287 7.936476 15.440269 12 C 1.320642 2.207576 1.346164 6.760760 14.287242 13 C 3.587506 2.428186 1.438883 4.645315 12.068506 14 C 4.254652 3.352025 2.457259 3.772929 11.363044 15 C 4.241615 3.172173 2.843990 4.691620 12.120293 16 C 4.074781 3.663162 3.397161 5.666058 13.040732 17 C 4.671718 4.212287 4.344089 6.742848 13.902304 18 C 5.386074 4.399735 4.829930 6.993772 13.901834 19 C 5.485102 3.974982 4.439470 6.253761 13.074084 20 C 4.931594 3.317256 3.464962 5.100125 12.195205 21 C 5.696838 4.549899 3.748138 2.375092 9.921956 22 C 6.680391 5.785747 4.821207 1.342953 8.896296 23 C 8.422624 7.916957 6.777251 2.307100 7.766820 24 C 8.819715 7.956008 6.964604 1.336809 6.853314 25 C 10.240702 9.257672 8.325266 2.434552 5.384400 26 C 11.231726 10.407334 9.390348 3.711083 4.830683 27 C 12.552126 11.628753 10.660280 4.853816 3.507124 28 C 12.960804 11.821333 10.975136 5.054529 2.592742 29 C 12.120365 10.829655 10.086492 4.215246 3.508616 30 C 10.750534 9.511706 8.737877 2.830809 4.830417 31 C 14.364765 13.170629 12.356745 6.452613 1.162942 32 H 2.151637 2.099241 3.122572 8.870554 16.335010 33 H 2.152520 3.232421 2.130878 6.568202 14.005452 34 H 3.911846 4.066914 3.542027 5.858352 13.252588 35 H 6.166150 5.273690 5.823341 7.950222 14.643131 36 H 6.195795 4.694042 4.159723 2.551401 9.719566 37 H 9.154893 8.821951 7.627391 3.342766 7.697541 38 H 11.074079 10.456323 9.348151 4.067812 5.631084 39 H 13.349059 12.526234 11.507661 5.817458 3.488160 40 H 12.624023 11.187494 10.553564 4.857544 3.489932 41 H 10.160017 8.781407 8.116826 2.472449 5.650280 42 H 4.212779 2.498848 2.051590 4.721417 11.905306 43 H 4.004993 3.239813 2.080953 4.564055 11.811849 11 12 13 14 15 11 C 0.000000 12 C 2.088812 0.000000 13 C 3.460804 2.511885 0.000000 14 C 4.247475 3.194036 1.550121 0.000000 15 C 3.961510 3.579999 2.535513 1.559996 0.000000 16 C 4.013812 3.662317 3.533585 2.555259 1.397051 17 C 4.391144 4.606008 4.663209 3.826651 2.396521 18 C 4.762167 5.381355 5.048637 4.357118 2.798158 19 C 4.687590 5.303792 4.400549 3.861570 2.429732 20 C 4.269596 4.462102 3.141729 2.585196 1.395359 21 C 5.595664 4.599144 2.495363 1.476624 2.449355 22 C 6.763930 5.480913 3.541428 2.560348 3.653772 23 C 8.768760 7.148201 5.574774 4.718477 5.889994 24 C 8.955296 7.573786 5.634245 4.780412 5.809523 25 C 10.313346 8.999138 6.953897 6.149725 7.088783 26 C 11.414243 9.955807 8.043284 7.276673 8.303303 27 C 12.679166 11.282002 9.284915 8.539178 9.502683 28 C 12.945203 11.729822 9.568593 8.826874 9.649747 29 C 11.993069 10.938013 8.680251 7.931500 8.634171 30 C 10.651847 9.567257 7.341614 6.557643 7.299496 31 C 14.316897 13.138457 10.941903 10.222008 11.005268 32 H 1.081539 3.132801 4.448565 5.200962 4.706797 33 H 3.149131 1.079615 2.838572 3.303517 3.989259 34 H 4.211577 3.435970 3.765051 2.778367 2.177717 35 H 5.501788 6.310832 6.118534 5.444640 3.885035 36 H 5.861511 5.208508 2.918404 2.197034 2.685380 37 H 9.607259 7.875591 6.484932 5.667532 6.856228 38 H 11.382807 9.779885 8.061431 7.316110 8.441768 39 H 13.544351 12.062093 10.150946 9.424619 10.438786 40 H 12.389823 11.488690 9.156147 8.433013 9.004625 41 H 9.953811 9.034584 6.737849 5.953405 6.555187 42 H 3.750622 3.336954 1.087637 2.183629 2.840759 43 H 4.126579 2.786498 1.092410 2.158551 3.472616 16 17 18 19 20 16 C 0.000000 17 C 1.388513 0.000000 18 C 2.435212 1.397721 0.000000 19 C 2.806139 2.399431 1.385687 0.000000 20 C 2.397770 2.726528 2.372388 1.369954 0.000000 21 C 3.584341 4.729094 5.031795 4.312876 3.017353 22 C 4.564610 5.760260 6.184145 5.563369 4.330595 23 C 6.533930 7.766853 8.368365 7.893166 6.709279 24 C 6.646972 7.776468 8.151105 7.506220 6.358045 25 C 7.962319 9.012551 9.272289 8.559684 7.479947 26 C 9.100127 10.195621 10.546944 9.892152 8.794038 27 C 10.331640 11.370044 11.634097 10.931369 9.884656 28 C 10.557290 11.492361 11.591039 10.800733 9.838892 29 C 9.601844 10.464346 10.450599 9.600416 8.690083 30 C 8.267448 9.180795 9.232667 8.406742 7.434133 31 C 11.921109 12.812591 12.852141 12.038538 11.125393 32 H 4.659604 4.742126 4.939087 4.949808 4.801495 33 H 4.002755 5.103241 6.036216 6.009015 5.072816 34 H 1.083590 2.134877 3.403672 3.888284 3.398259 35 H 3.400286 2.139969 1.090716 2.178406 3.380567 36 H 3.976377 4.902504 4.897504 3.943230 2.710485 37 H 7.398824 8.641008 9.320541 8.912389 7.740941 38 H 9.149333 10.314227 10.798755 10.227717 9.085067 39 H 11.223466 12.290911 12.613849 11.946931 10.883947 40 H 10.010368 10.772389 10.621782 9.713025 8.898216 41 H 7.581360 8.417545 8.357909 7.470827 6.548226 42 H 4.046848 4.993611 5.080355 4.178244 2.941484 43 H 4.386240 5.611757 6.095281 5.467787 4.175924 21 22 23 24 25 21 C 0.000000 22 C 1.380830 0.000000 23 C 3.789264 2.423590 0.000000 24 C 3.522985 2.222099 1.406402 0.000000 25 C 4.800346 3.603172 2.553472 1.469173 0.000000 26 C 6.013396 4.724350 3.018552 2.505721 1.401998 27 C 7.213478 5.983458 4.403322 3.775099 2.421584 28 C 7.409137 6.328167 5.213403 4.260609 2.791658 29 C 6.470987 5.550051 4.968767 3.755107 2.422200 30 C 5.104820 4.165654 3.793494 2.476278 1.402943 31 C 8.789171 7.742392 6.617701 5.690385 4.221457 32 H 6.511135 7.732817 9.799146 9.935420 11.271421 33 H 4.622354 5.256515 6.611646 7.215679 8.663907 34 H 3.903203 4.657474 6.333842 6.673744 8.051341 35 H 6.078500 7.199623 9.345507 9.099260 10.168550 36 H 1.084738 2.090470 4.457922 3.863618 4.920854 37 H 4.838232 3.488231 1.082318 2.239070 2.936852 38 H 6.192125 4.836240 2.714550 2.745039 2.168201 39 H 8.147948 6.872618 5.059831 4.653268 3.406601 40 H 6.957729 6.196081 5.915443 4.625179 3.407872 41 H 4.479682 3.779988 4.067497 2.667081 2.150964 42 H 2.683282 3.843214 6.015414 5.831519 7.024052 43 H 2.806748 3.482426 5.160808 5.363753 6.682915 26 27 28 29 30 26 C 0.000000 27 C 1.386798 0.000000 28 C 2.410268 1.401781 0.000000 29 C 2.795722 2.432963 1.402684 0.000000 30 C 2.421269 2.794426 2.409361 1.385625 0.000000 31 C 3.716330 2.449702 1.429799 2.451315 3.716009 32 H 12.407060 13.653421 13.866335 12.867162 11.541582 33 H 9.507077 10.863277 11.428289 10.746184 9.374799 34 H 9.076391 10.361878 10.725329 9.881833 8.527972 35 H 11.447493 12.495130 12.398063 11.233534 10.063257 36 H 6.242240 7.315960 7.307303 6.222437 4.923530 37 H 2.881868 4.213555 5.257328 5.297967 4.309783 38 H 1.084861 2.131363 3.386707 3.880451 3.411865 39 H 2.149943 1.084820 2.159229 3.414649 3.879218 40 H 3.880697 3.414494 2.159903 1.085002 2.149911 41 H 3.400312 3.878949 3.396843 2.147325 1.084598 42 H 8.192527 9.347833 9.486839 8.504311 7.221214 43 H 7.647619 8.908778 9.306044 8.538644 7.216270 31 32 33 34 35 31 C 0.000000 32 H 15.222675 0.000000 33 H 12.848732 4.165271 0.000000 34 H 12.115627 4.939748 3.523058 0.000000 35 H 13.620959 5.502812 6.990047 4.269135 0.000000 36 H 8.624705 6.676398 5.406257 4.532075 5.892161 37 H 6.588553 10.655034 7.233010 7.091452 10.285528 38 H 4.579012 12.409514 9.226006 8.999689 11.728430 39 H 2.671579 14.539642 11.577735 11.187113 13.480811 40 H 2.673429 13.210274 11.383882 10.389614 11.345174 41 H 4.595582 10.794668 8.952724 7.955062 9.167381 42 H 10.810608 4.594041 3.830877 4.508099 6.114001 43 H 10.682800 5.155751 2.775705 4.419813 7.172234 36 37 38 39 40 36 H 0.000000 37 H 5.537701 0.000000 38 H 6.592171 2.217298 0.000000 39 H 8.315383 4.659742 2.455797 0.000000 40 H 6.553131 6.323198 4.965384 4.308439 0.000000 41 H 4.122240 4.793608 4.305632 4.963758 2.482469 42 H 2.687680 6.986793 8.337443 10.263166 8.871249 43 H 3.385434 5.981734 7.568458 9.708262 9.102132 41 42 43 41 H 0.000000 42 H 6.521866 0.000000 43 H 6.746418 1.784379 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401063 0.0577769 0.0549484 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1357994540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0910358350 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.001951 0.001104 -0.000591 Rot= 1.000000 -0.000018 0.000008 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2909 1256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2888 228. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 8 cycles NFock= 8 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 0.000004609 0.000002675 -0.000002292 2 9 -0.000001920 0.000001877 0.000000016 3 9 0.000003195 0.000002859 -0.000000517 4 8 0.000003527 0.000008733 -0.000001714 5 1 -0.000002311 0.000000082 -0.000001623 6 7 -0.000003510 0.000000821 0.000006323 7 7 -0.000008556 0.000001368 -0.000000020 8 7 0.000004813 0.000003016 0.000005614 9 7 -0.000000161 -0.000001497 0.000006730 10 7 -0.000001868 -0.000001387 -0.000001066 11 6 0.000007078 -0.000002796 0.000000023 12 6 -0.000003291 -0.000002564 -0.000007348 13 6 0.000005397 0.000001682 -0.000005091 14 6 0.000001096 -0.000015768 0.000001298 15 6 -0.000001920 0.000015723 -0.000005850 16 6 -0.000003045 -0.000006643 -0.000000720 17 6 0.000003300 0.000001446 0.000004761 18 6 0.000000019 0.000001363 -0.000002566 19 6 0.000000663 0.000001750 -0.000003137 20 6 -0.000004095 -0.000007976 0.000005797 21 6 0.000000205 0.000005039 0.000004553 22 6 -0.000003554 -0.000005837 -0.000005224 23 6 -0.000005568 -0.000002890 0.000007984 24 6 0.000003635 0.000003681 -0.000008926 25 6 -0.000000181 -0.000003192 0.000001099 26 6 -0.000001179 0.000001699 0.000004048 27 6 0.000000963 -0.000003531 -0.000004060 28 6 -0.000002996 0.000001719 0.000002225 29 6 0.000001149 -0.000003213 -0.000002259 30 6 -0.000000954 0.000003832 0.000002822 31 6 0.000005305 -0.000000119 0.000000920 32 1 0.000000080 0.000000730 0.000000740 33 1 0.000000040 -0.000001081 -0.000001500 34 1 0.000001539 0.000001506 -0.000001854 35 1 0.000001984 0.000001692 0.000000502 36 1 0.000001196 -0.000001461 0.000000340 37 1 -0.000000372 0.000000990 -0.000001060 38 1 -0.000000819 -0.000001186 -0.000000529 39 1 -0.000000676 -0.000000670 0.000000314 40 1 0.000000101 0.000000157 0.000000561 41 1 0.000000658 -0.000000924 0.000000046 42 1 -0.000002154 -0.000000176 0.000000900 43 1 -0.000001418 -0.000001529 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015768 RMS 0.000003810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008304 RMS 0.000001880 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.87D-08 DEPred=-1.99D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.84D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00312 0.00534 0.00687 0.01111 Eigenvalues --- 0.01304 0.01429 0.01563 0.01576 0.01794 Eigenvalues --- 0.01822 0.01850 0.01967 0.02018 0.02062 Eigenvalues --- 0.02070 0.02114 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02182 0.02195 0.02200 0.02236 Eigenvalues --- 0.02256 0.02306 0.02400 0.02450 0.02487 Eigenvalues --- 0.02539 0.03439 0.04094 0.04973 0.05467 Eigenvalues --- 0.05586 0.06295 0.06457 0.07120 0.07310 Eigenvalues --- 0.07937 0.08450 0.09227 0.11948 0.12802 Eigenvalues --- 0.15375 0.15803 0.15827 0.15919 0.15983 Eigenvalues --- 0.16000 0.16005 0.16009 0.16033 0.16075 Eigenvalues --- 0.16132 0.16619 0.19464 0.21102 0.22046 Eigenvalues --- 0.22941 0.23061 0.23186 0.23709 0.23866 Eigenvalues --- 0.24035 0.24285 0.24682 0.24905 0.25012 Eigenvalues --- 0.25127 0.25225 0.25664 0.25902 0.26233 Eigenvalues --- 0.27273 0.29283 0.32811 0.33893 0.34107 Eigenvalues --- 0.34418 0.34911 0.35023 0.35247 0.35291 Eigenvalues --- 0.35310 0.35383 0.35401 0.35577 0.35725 Eigenvalues --- 0.35914 0.36059 0.36371 0.38300 0.40549 Eigenvalues --- 0.40705 0.40861 0.41481 0.41629 0.42342 Eigenvalues --- 0.43411 0.44127 0.44600 0.45368 0.45866 Eigenvalues --- 0.46435 0.46550 0.46787 0.47368 0.48692 Eigenvalues --- 0.48806 0.51362 0.51521 0.52255 0.53522 Eigenvalues --- 0.54010 0.54369 0.55598 0.56459 0.57857 Eigenvalues --- 0.59934 0.66107 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.34134316D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79327 0.40107 -0.21599 0.02165 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051184 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35884 -0.00000 -0.00001 -0.00002 -0.00003 3.35881 R2 3.18134 0.00001 -0.00001 0.00003 0.00002 3.18136 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.60078 0.00000 -0.00001 -0.00000 -0.00001 2.60077 R5 1.82758 0.00000 -0.00000 0.00001 0.00001 1.82759 R6 2.66593 -0.00001 0.00001 -0.00005 -0.00004 2.66589 R7 2.56888 -0.00000 0.00000 -0.00001 -0.00000 2.56888 R8 2.49565 -0.00001 0.00001 -0.00002 -0.00001 2.49564 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49500 0.00000 -0.00000 0.00000 0.00000 2.49500 R11 2.54388 0.00000 -0.00001 0.00002 0.00001 2.54389 R12 2.71909 -0.00000 0.00000 -0.00002 -0.00001 2.71908 R13 2.53781 0.00000 -0.00000 0.00001 0.00001 2.53782 R14 2.52620 -0.00000 0.00001 -0.00002 -0.00001 2.52619 R15 2.19764 -0.00000 0.00000 -0.00000 -0.00000 2.19764 R16 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92930 -0.00000 -0.00001 0.00002 0.00001 2.92932 R19 2.05534 -0.00000 0.00000 -0.00000 0.00000 2.05534 R20 2.06436 -0.00000 0.00000 0.00000 0.00000 2.06436 R21 2.94797 0.00001 -0.00002 0.00006 0.00004 2.94801 R22 2.79041 0.00001 -0.00001 0.00002 0.00001 2.79042 R23 2.64004 0.00000 -0.00000 0.00001 0.00001 2.64005 R24 2.63685 -0.00000 0.00001 -0.00002 -0.00002 2.63683 R25 2.62391 -0.00000 0.00000 -0.00000 -0.00000 2.62391 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64131 0.00000 -0.00000 -0.00000 -0.00001 2.64130 R28 2.61857 -0.00000 0.00000 -0.00001 -0.00000 2.61857 R29 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R30 2.58884 0.00000 0.00000 0.00001 0.00002 2.58885 R31 2.60939 0.00000 -0.00000 0.00001 0.00000 2.60940 R32 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R33 2.65771 -0.00000 0.00001 -0.00000 0.00000 2.65772 R34 2.04529 -0.00000 -0.00000 -0.00001 -0.00001 2.04528 R35 2.77633 0.00000 -0.00000 0.00001 0.00001 2.77635 R36 2.64939 0.00000 0.00000 0.00000 0.00001 2.64940 R37 2.65118 0.00000 -0.00000 0.00001 0.00001 2.65118 R38 2.62067 -0.00000 0.00000 -0.00001 -0.00001 2.62066 R39 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R40 2.64898 0.00000 -0.00000 0.00001 0.00000 2.64898 R41 2.05001 0.00000 -0.00000 0.00000 0.00000 2.05001 R42 2.65069 0.00000 -0.00000 -0.00000 -0.00000 2.65069 R43 2.70193 -0.00000 0.00000 -0.00000 0.00000 2.70193 R44 2.61845 -0.00000 0.00000 -0.00001 -0.00000 2.61845 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 A1 1.55081 0.00000 0.00000 0.00001 0.00001 1.55082 A2 1.90303 -0.00000 -0.00000 0.00000 0.00000 1.90303 A3 1.78724 0.00000 -0.00000 0.00001 0.00001 1.78724 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91697 -0.00000 -0.00000 -0.00000 -0.00000 1.91696 A6 2.11062 -0.00000 0.00000 -0.00001 -0.00000 2.11062 A7 2.24785 0.00000 -0.00001 0.00001 -0.00000 2.24785 A8 1.95540 0.00000 0.00001 0.00000 0.00001 1.95541 A9 2.01091 0.00000 -0.00000 0.00000 -0.00000 2.01091 A10 2.15096 0.00000 -0.00000 0.00001 0.00000 2.15097 A11 2.12127 -0.00000 0.00001 -0.00001 -0.00000 2.12127 A12 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A13 2.21989 -0.00000 0.00001 -0.00002 -0.00002 2.21988 A14 2.13850 0.00000 -0.00001 0.00002 0.00002 2.13852 A15 1.92922 -0.00000 -0.00001 0.00001 0.00000 1.92922 A16 1.88108 0.00000 -0.00000 0.00002 0.00002 1.88110 A17 1.91696 0.00000 0.00000 -0.00001 -0.00001 1.91695 A18 1.92907 -0.00000 0.00001 -0.00003 -0.00002 1.92905 A19 1.89010 -0.00000 0.00001 -0.00001 -0.00001 1.89009 A20 1.91760 0.00000 -0.00001 0.00002 0.00001 1.91762 A21 1.82795 -0.00000 0.00000 0.00001 0.00001 1.82795 A22 1.95626 -0.00000 0.00001 -0.00001 -0.00000 1.95626 A23 1.95937 0.00000 -0.00001 0.00004 0.00002 1.95939 A24 1.90630 -0.00000 0.00000 -0.00002 -0.00002 1.90628 A25 1.93801 -0.00000 -0.00000 -0.00002 -0.00002 1.93799 A26 1.87622 0.00000 0.00000 0.00001 0.00001 1.87623 A27 2.08505 -0.00001 0.00002 -0.00005 -0.00003 2.08502 A28 2.12811 0.00000 -0.00001 0.00002 0.00001 2.12812 A29 2.06535 0.00000 -0.00001 0.00002 0.00002 2.06537 A30 2.07185 -0.00000 0.00001 -0.00003 -0.00002 2.07183 A31 2.13403 0.00000 0.00001 0.00001 0.00002 2.13404 A32 2.07569 0.00000 -0.00001 0.00001 -0.00000 2.07568 A33 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 A34 2.09049 -0.00000 0.00001 -0.00002 -0.00002 2.09047 A35 2.12681 0.00000 -0.00001 0.00002 0.00001 2.12682 A36 2.07858 -0.00000 0.00000 -0.00001 -0.00000 2.07858 A37 2.06125 0.00000 -0.00000 0.00002 0.00001 2.06127 A38 2.14255 -0.00000 -0.00000 -0.00001 -0.00001 2.14254 A39 2.07413 0.00000 -0.00000 0.00001 0.00000 2.07414 A40 2.04720 0.00000 -0.00001 0.00002 0.00001 2.04721 A41 2.08892 -0.00000 0.00001 -0.00001 -0.00001 2.08891 A42 2.14599 -0.00000 0.00000 -0.00001 -0.00001 2.14598 A43 2.22091 0.00000 0.00000 0.00001 0.00001 2.22092 A44 2.04748 -0.00000 0.00000 -0.00000 0.00000 2.04748 A45 2.01476 -0.00000 -0.00000 -0.00000 -0.00001 2.01475 A46 1.96838 -0.00000 -0.00000 -0.00000 -0.00001 1.96837 A47 2.19497 0.00001 -0.00000 0.00002 0.00001 2.19499 A48 2.11837 -0.00000 0.00001 -0.00002 -0.00001 2.11836 A49 1.95218 -0.00000 0.00001 -0.00002 -0.00001 1.95217 A50 2.10116 0.00000 -0.00002 0.00001 -0.00001 2.10115 A51 2.22976 0.00000 0.00001 0.00001 0.00002 2.22978 A52 1.99792 0.00000 -0.00002 0.00001 -0.00000 1.99792 A53 2.09955 0.00000 -0.00001 0.00000 -0.00000 2.09955 A54 2.18565 -0.00000 0.00002 -0.00001 0.00001 2.18566 A55 2.12118 0.00000 0.00001 0.00001 0.00002 2.12119 A56 2.07880 0.00000 -0.00000 0.00000 -0.00000 2.07879 A57 2.08321 -0.00000 -0.00001 -0.00001 -0.00001 2.08320 A58 2.10362 0.00000 0.00000 0.00001 0.00001 2.10362 A59 2.10873 -0.00000 0.00001 -0.00001 0.00001 2.10873 A60 2.07080 -0.00000 -0.00001 -0.00000 -0.00001 2.07078 A61 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A62 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10124 A63 2.09431 -0.00000 0.00000 -0.00001 -0.00001 2.09430 A64 2.10044 -0.00000 -0.00000 -0.00001 -0.00001 2.10043 A65 2.09079 0.00000 0.00000 0.00000 0.00001 2.09079 A66 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 A67 2.08667 0.00000 -0.00000 0.00001 0.00001 2.08668 A68 2.09383 -0.00000 0.00000 -0.00001 -0.00000 2.09383 A69 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A70 2.10479 -0.00000 0.00001 -0.00000 0.00000 2.10479 A71 2.07944 -0.00000 0.00000 -0.00001 -0.00001 2.07943 A72 2.09895 0.00000 -0.00001 0.00001 0.00000 2.09896 A73 3.14191 0.00000 0.00000 0.00000 0.00000 3.14191 A74 3.14163 -0.00000 0.00005 -0.00010 -0.00005 3.14157 D1 -0.00827 0.00000 -0.00000 0.00007 0.00006 -0.00821 D2 3.07541 0.00000 0.00004 -0.00001 0.00003 3.07543 D3 0.00157 -0.00000 0.00001 -0.00006 -0.00005 0.00153 D4 3.13077 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0.00002 0.00000 -3.12127 D41 1.93255 0.00000 -0.00000 -0.00002 -0.00003 1.93252 D42 -1.10359 0.00000 -0.00001 0.00001 0.00000 -1.10359 D43 -2.24628 -0.00000 -0.00000 -0.00005 -0.00006 -2.24633 D44 1.00077 -0.00000 -0.00001 -0.00002 -0.00003 1.00074 D45 0.14588 0.00000 -0.00009 0.00004 -0.00005 0.14582 D46 -3.00517 0.00000 -0.00008 0.00003 -0.00005 -3.00522 D47 -1.89384 0.00000 -0.00008 0.00002 -0.00006 -1.89390 D48 1.23831 -0.00000 -0.00007 0.00001 -0.00006 1.23824 D49 2.30512 0.00000 -0.00009 0.00005 -0.00003 2.30509 D50 -0.84592 0.00000 -0.00007 0.00004 -0.00003 -0.84595 D51 -3.06609 0.00000 -0.00003 0.00007 0.00005 -3.06604 D52 0.01370 -0.00000 -0.00000 -0.00002 -0.00002 0.01368 D53 -0.02617 0.00000 -0.00002 0.00004 0.00002 -0.02615 D54 3.05363 -0.00000 0.00000 -0.00005 -0.00005 3.05358 D55 0.01717 0.00000 0.00005 -0.00003 0.00002 0.01719 D56 3.10864 -0.00000 0.00005 -0.00015 -0.00010 3.10854 D57 -3.02011 0.00000 0.00004 0.00001 0.00005 -3.02006 D58 0.07136 -0.00000 0.00004 -0.00011 -0.00007 0.07129 D59 3.13615 0.00000 -0.00002 0.00004 0.00002 3.13617 D60 -0.04769 0.00000 -0.00001 0.00005 0.00004 -0.04765 D61 0.05425 0.00000 -0.00004 0.00013 0.00009 0.05434 D62 -3.12958 0.00000 -0.00003 0.00014 0.00011 -3.12948 D63 -3.10510 -0.00000 0.00003 -0.00006 -0.00004 -3.10513 D64 0.07815 -0.00000 0.00004 -0.00007 -0.00003 0.07812 D65 0.07934 -0.00000 0.00002 -0.00008 -0.00005 0.07929 D66 -3.02060 -0.00000 0.00003 -0.00008 -0.00005 -3.02065 D67 -0.03481 -0.00000 -0.00000 0.00001 0.00000 -0.03480 D68 3.06309 -0.00000 -0.00001 0.00002 0.00000 3.06309 D69 3.05007 -0.00000 -0.00003 -0.00004 -0.00007 3.05001 D70 -0.04024 0.00000 -0.00003 0.00009 0.00006 -0.04018 D71 0.06159 0.00000 -0.00003 0.00009 0.00006 0.06165 D72 3.14063 -0.00000 0.00001 0.00001 0.00002 3.14065 D73 -3.07071 0.00000 -0.00004 0.00010 0.00006 -3.07065 D74 0.00834 0.00000 0.00000 0.00002 0.00002 0.00836 D75 0.00547 0.00000 -0.00002 0.00004 0.00002 0.00550 D76 3.13510 0.00000 0.00003 0.00004 0.00007 3.13517 D77 -3.12259 -0.00000 -0.00009 -0.00002 -0.00010 -3.12270 D78 0.00703 -0.00000 -0.00004 -0.00002 -0.00006 0.00697 D79 -3.01347 -0.00000 -0.00077 -0.00004 -0.00080 -3.01428 D80 0.12544 -0.00000 -0.00076 -0.00004 -0.00080 0.12464 D81 0.14074 -0.00000 -0.00082 -0.00003 -0.00085 0.13989 D82 -3.00353 -0.00000 -0.00081 -0.00003 -0.00084 -3.00438 D83 -3.14078 -0.00000 -0.00001 -0.00001 -0.00002 -3.14080 D84 0.01116 -0.00000 -0.00006 -0.00002 -0.00008 0.01108 D85 0.00350 -0.00000 -0.00002 -0.00001 -0.00003 0.00347 D86 -3.12775 -0.00000 -0.00007 -0.00001 -0.00009 -3.12784 D87 3.14093 0.00000 0.00001 0.00001 0.00003 3.14096 D88 0.00108 0.00000 -0.00000 0.00000 -0.00000 0.00108 D89 -0.00328 0.00000 0.00002 0.00001 0.00003 -0.00325 D90 3.14005 0.00000 0.00001 -0.00000 0.00001 3.14006 D91 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D92 -3.13950 0.00000 -0.00001 0.00000 -0.00001 -3.13951 D93 3.13006 0.00000 0.00006 0.00000 0.00006 3.13012 D94 -0.00804 0.00000 0.00004 0.00001 0.00005 -0.00799 D95 -0.00094 0.00000 0.00001 0.00001 0.00002 -0.00092 D96 -3.14088 0.00000 0.00001 0.00002 0.00002 -3.14086 D97 3.13717 0.00000 0.00003 0.00001 0.00004 3.13721 D98 -0.00277 0.00000 0.00002 0.00001 0.00004 -0.00274 D99 0.00116 -0.00000 -0.00001 -0.00001 -0.00002 0.00114 D100 3.14142 -0.00000 0.00000 -0.00001 -0.00000 3.14142 D101 3.14110 -0.00000 -0.00000 -0.00001 -0.00002 3.14108 D102 -0.00182 -0.00000 0.00001 -0.00001 -0.00000 -0.00183 D103 0.00097 0.00000 -0.00001 -0.00000 -0.00001 0.00096 D104 3.14080 0.00000 0.00001 0.00001 0.00002 3.14082 D105 -3.13929 -0.00000 -0.00002 -0.00000 -0.00002 -3.13931 D106 0.00055 0.00000 -0.00001 0.00001 0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003142 0.000006 NO RMS Displacement 0.000512 0.000004 NO Predicted change in Energy=-3.869947D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180428 5.338157 7.760462 2 9 0 -0.063450 7.397940 1.230931 3 9 0 2.938315 10.139846 4.857253 4 8 0 2.663961 5.910678 5.075110 5 1 0 1.715988 5.731224 5.008313 6 7 0 4.867717 6.189850 1.583762 7 7 0 4.824646 8.209088 2.604190 8 7 0 4.672608 7.215076 3.507206 9 7 0 1.848569 7.718600 8.777535 10 7 0 -0.029247 9.145177 16.000728 11 6 0 4.940990 7.542528 1.470459 12 6 0 4.689813 6.023177 2.881703 13 6 0 4.373704 7.506224 4.884252 14 6 0 2.863072 7.304244 5.167253 15 6 0 2.032188 8.087042 4.103998 16 6 0 1.298502 7.379728 3.148396 17 6 0 0.638322 8.089920 2.154537 18 6 0 0.642894 9.487185 2.119277 19 6 0 1.402571 10.182099 3.046698 20 6 0 2.093653 9.476877 3.996364 21 6 0 2.496986 7.835088 6.495641 22 6 0 2.162853 7.110098 7.622337 23 6 0 1.773248 5.494594 9.386473 24 6 0 1.638104 6.842361 9.764932 25 6 0 1.282701 7.313253 11.110458 26 6 0 1.203796 6.432591 12.198490 27 6 0 0.865454 6.899604 13.459689 28 6 0 0.602399 8.263874 13.645598 29 6 0 0.681079 9.154468 12.564780 30 6 0 1.019761 8.676977 11.308894 31 6 0 0.254096 8.749690 14.944442 32 1 0 5.092389 8.051200 0.528090 33 1 0 4.570551 5.088877 3.409370 34 1 0 1.273372 6.296717 3.123465 35 1 0 0.011951 9.984573 1.381594 36 1 0 2.493641 8.912983 6.617235 37 1 0 1.635813 4.616020 10.003421 38 1 0 1.414722 5.375673 12.074554 39 1 0 0.806927 6.216521 14.300408 40 1 0 0.476062 10.209199 12.715591 41 1 0 1.083214 9.355378 10.465035 42 1 0 4.663196 8.536907 5.076198 43 1 0 4.937437 6.834693 5.535874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205030 0.000000 3 F 5.662087 5.447830 0.000000 4 O 2.787957 4.942512 4.243652 0.000000 5 H 2.818604 4.495882 4.577428 0.967119 0.000000 6 N 6.789590 5.089241 5.480949 4.138114 4.676675 7 N 6.466937 5.141720 3.516016 4.007080 4.645791 8 N 5.274843 5.257862 3.658508 2.862593 3.632732 9 N 2.609804 7.791653 4.734827 4.200167 4.263130 10 N 9.342272 14.872824 11.574662 11.708308 11.641911 11 C 7.214159 5.012255 4.714567 4.565227 5.118386 12 C 5.528883 5.216180 4.890553 2.987936 3.667607 13 C 4.217055 5.748636 2.999506 2.346362 3.198355 14 C 3.325091 4.905909 2.853489 1.410730 1.953319 15 C 4.576907 3.622302 2.366952 2.465513 2.543157 16 C 5.120250 2.352002 3.636953 2.781153 2.520149 17 C 6.432471 1.350692 4.098394 4.169179 3.856015 18 C 7.169478 2.377609 3.632002 5.060935 4.858530 19 C 6.803558 3.632873 2.374532 4.893934 4.874059 20 C 5.595084 4.077094 1.376267 3.769180 3.898281 21 C 2.816850 5.870613 2.861991 2.397737 2.692275 22 C 1.777403 6.774168 4.174494 2.859735 2.988997 23 C 1.683502 8.573742 6.591629 4.422030 4.384923 24 C 2.564107 8.719698 6.053864 4.890282 4.885296 25 C 3.991164 9.971175 7.059266 6.348269 6.318759 26 C 4.674151 11.082651 8.405120 7.290201 7.242437 27 C 6.053797 12.274107 9.423259 8.632136 8.574046 28 C 6.759055 12.462630 9.284976 9.123642 9.069569 29 C 6.316150 11.493295 8.091479 8.399354 8.360013 30 C 5.008616 10.216390 6.887997 7.015403 6.989958 31 C 8.182841 13.783630 10.530382 10.548515 10.486893 32 H 8.255139 5.244370 5.267270 5.581620 6.070813 33 H 4.970597 5.617057 5.502076 2.661791 3.334330 34 H 4.821133 2.565438 4.532956 2.427278 2.017014 35 H 8.184218 2.592114 4.546199 6.105066 5.843613 36 H 3.766225 6.151937 2.190995 3.379496 3.649241 37 H 2.418461 9.358587 7.661083 5.198219 5.118711 38 H 4.381678 11.129183 8.781122 7.130151 7.081591 39 H 6.740098 13.151598 10.445500 9.415320 9.349060 40 H 7.154384 11.836032 8.235349 9.035549 8.999545 41 H 4.965547 9.508684 5.958523 6.589083 6.581087 42 H 4.858128 6.198750 2.364860 3.300608 4.069705 43 H 3.845713 6.622587 3.921868 2.496958 3.445824 6 7 8 9 10 6 N 0.000000 7 N 2.262842 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950013 6.870793 6.000425 0.000000 10 N 15.510097 14.279487 13.487803 7.598409 0.000000 11 C 1.359392 1.320297 2.080287 7.936462 15.440222 12 C 1.320637 2.207578 1.346169 6.760766 14.287239 13 C 3.587496 2.428178 1.438877 4.645327 12.068478 14 C 4.254631 3.351986 2.457260 3.772935 11.363041 15 C 4.241598 3.172088 2.843995 4.691632 12.120287 16 C 4.074701 3.663017 3.397124 5.666093 13.040788 17 C 4.671598 4.212090 4.344023 6.742898 13.902381 18 C 5.385937 4.399514 4.829847 6.993851 13.901922 19 C 5.485022 3.974818 4.439419 6.253817 13.074104 20 C 4.931595 3.317192 3.464973 5.100118 12.195141 21 C 5.696818 4.549864 3.748132 2.375090 9.921938 22 C 6.680385 5.785734 4.821223 1.342956 8.896307 23 C 8.422673 7.916999 6.777324 2.307094 7.766860 24 C 8.819735 7.956018 6.964645 1.336804 6.853332 25 C 10.240718 9.257672 8.325295 2.434551 5.384412 26 C 11.231906 10.407550 9.390600 3.711130 4.830686 27 C 12.552271 11.628921 10.660481 4.853847 3.507131 28 C 12.960803 11.821297 10.975135 5.054533 2.592741 29 C 12.120217 10.829415 10.086287 4.215207 3.508616 30 C 10.750384 9.511464 8.737665 2.830757 4.830417 31 C 14.364751 13.170573 12.356725 6.452614 1.162941 32 H 2.151637 2.099239 3.122571 8.870532 16.334946 33 H 2.152509 3.232429 2.130894 6.568244 14.005499 34 H 3.911703 4.066738 3.541955 5.858422 13.252714 35 H 6.165975 5.273435 5.823235 7.950330 14.643270 36 H 6.195768 4.693994 4.159696 2.551385 9.719507 37 H 9.154933 8.821984 7.627452 3.342763 7.697622 38 H 11.074420 10.456750 9.348619 4.067907 5.631079 39 H 13.349300 12.526528 11.507989 5.817507 3.488166 40 H 12.623764 11.187093 10.553205 4.857483 3.489929 41 H 10.159727 8.780955 8.116405 2.472340 5.650278 42 H 4.212792 2.498870 2.051600 4.721403 11.905224 43 H 4.004982 3.239824 2.080942 4.564073 11.811835 11 12 13 14 15 11 C 0.000000 12 C 2.088811 0.000000 13 C 3.460797 2.511883 0.000000 14 C 4.247448 3.194034 1.550127 0.000000 15 C 3.961458 3.580016 2.535517 1.560018 0.000000 16 C 4.013689 3.662287 3.533563 2.555262 1.397055 17 C 4.390963 4.605950 4.663167 3.826651 2.396511 18 C 4.761962 5.381282 5.048588 4.357130 2.798152 19 C 4.687459 5.303755 4.400516 3.861589 2.429725 20 C 4.269571 4.462125 3.141728 2.585213 1.395351 21 C 5.595641 4.599136 2.495355 1.476627 2.449383 22 C 6.763923 5.480924 3.541453 2.560359 3.653793 23 C 8.768803 7.148271 5.574856 4.718513 5.890024 24 C 8.955311 7.573825 5.634293 4.780433 5.809537 25 C 10.313352 8.999172 6.953932 6.149742 7.088791 26 C 11.414431 9.956026 8.043574 7.276762 8.303268 27 C 12.679313 11.282182 9.285145 8.539245 9.502644 28 C 12.945182 11.729838 9.568592 8.826883 9.649752 29 C 11.992879 10.937865 8.680017 7.931445 8.634218 30 C 10.651658 9.567104 7.341364 6.557587 7.299559 31 C 14.316859 13.138460 10.941883 10.222010 11.005269 32 H 1.081539 3.132800 4.448556 5.200926 4.706722 33 H 3.149128 1.079616 2.838590 3.303557 3.989334 34 H 4.211401 3.435890 3.765015 2.778368 2.177730 35 H 5.501536 6.310735 6.118473 5.444655 3.885030 36 H 5.861482 5.208488 2.918362 2.197036 2.685419 37 H 9.607293 7.875650 6.484999 5.667559 6.856260 38 H 11.383175 9.780286 8.061964 7.316277 8.441715 39 H 13.544607 12.062380 10.151316 9.424722 10.438721 40 H 12.389500 11.488421 9.155739 8.432911 9.004700 41 H 9.953455 9.034270 6.737346 5.953280 6.555305 42 H 3.750641 3.336967 1.087638 2.183619 2.840731 43 H 4.126578 2.786485 1.092411 2.158553 3.472625 16 17 18 19 20 16 C 0.000000 17 C 1.388512 0.000000 18 C 2.435217 1.397717 0.000000 19 C 2.806146 2.399425 1.385686 0.000000 20 C 2.397780 2.726529 2.372396 1.369962 0.000000 21 C 3.584378 4.729139 5.031863 4.312936 3.017372 22 C 4.564642 5.760302 6.184213 5.563425 4.330602 23 C 6.533967 7.766896 8.368430 7.893216 6.709286 24 C 6.647003 7.776508 8.151171 7.506264 6.358033 25 C 7.962355 9.012599 9.272360 8.559723 7.479922 26 C 9.100014 10.195464 10.546834 9.892099 8.793998 27 C 10.331545 11.369912 11.634005 10.931315 9.884601 28 C 10.557345 11.492434 11.591127 10.800766 9.838848 29 C 9.602041 10.464618 10.450870 9.600545 8.690055 30 C 8.267665 9.181088 9.232959 8.406891 7.434123 31 C 11.921170 12.812673 12.852235 12.038568 11.125340 32 H 4.659448 4.741893 4.938819 4.949634 4.801448 33 H 4.002800 5.103263 6.036219 6.009038 5.072882 34 H 1.083589 2.134874 3.403672 3.888288 3.398269 35 H 3.400297 2.139974 1.090715 2.178397 3.380571 36 H 3.976439 4.902582 4.897611 3.943326 2.710522 37 H 7.398867 8.641061 9.320615 8.912443 7.740949 38 H 9.149101 10.313907 10.798509 10.227613 9.085042 39 H 11.223283 12.290656 12.613648 11.946824 10.883883 40 H 10.010671 10.772814 10.622195 9.713220 8.898192 41 H 7.581738 8.418057 8.358405 7.471090 6.548240 42 H 4.046807 4.993546 5.080279 4.178181 2.941451 43 H 4.386225 5.611722 6.095240 5.467760 4.175924 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789277 2.423597 0.000000 24 C 3.522989 2.222107 1.406403 0.000000 25 C 4.800347 3.603182 2.553484 1.469180 0.000000 26 C 6.013471 4.724403 3.018536 2.505741 1.402001 27 C 7.213528 5.983496 4.403320 3.775115 2.421588 28 C 7.409130 6.328182 5.213439 4.260628 2.791671 29 C 6.470914 5.550031 4.968817 3.755114 2.422204 30 C 5.104741 4.165630 3.793549 2.476284 1.402946 31 C 8.789158 7.742405 6.617741 5.690405 4.221471 32 H 6.511104 7.732800 9.799177 9.935423 11.271414 33 H 4.622382 5.256561 6.611752 7.215755 8.663980 34 H 3.903253 4.657533 6.333920 6.673818 8.051427 35 H 6.078582 7.199713 9.345596 9.099354 10.168655 36 H 1.084737 2.090466 4.457918 3.863602 4.920829 37 H 4.838237 3.488231 1.082315 2.239079 2.936884 38 H 6.192277 4.836338 2.714492 2.745073 2.168209 39 H 8.148034 6.872674 5.059814 4.653286 3.406607 40 H 6.957608 6.196041 5.915507 4.625184 3.407876 41 H 4.479523 3.779925 4.067567 2.667078 2.150962 42 H 2.683250 3.843218 6.015475 5.831544 7.024056 43 H 2.806732 3.482455 5.160918 5.363823 6.682971 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410269 1.401782 0.000000 29 C 2.795714 2.432955 1.402683 0.000000 30 C 2.421264 2.794420 2.409363 1.385623 0.000000 31 C 3.716333 2.449708 1.429800 2.451317 3.716011 32 H 12.407227 13.653549 13.866299 12.866963 11.541388 33 H 9.507326 10.863489 11.428351 10.746095 9.374703 34 H 9.076309 10.361824 10.725446 9.882103 8.528259 35 H 11.447372 12.495034 12.398195 11.233897 10.063637 36 H 6.242312 7.316001 7.307259 6.222297 4.923382 37 H 2.881823 4.213550 5.257399 5.298074 4.309891 38 H 1.084862 2.131351 3.386702 3.880444 3.411868 39 H 2.149942 1.084821 2.159227 3.414642 3.879214 40 H 3.880690 3.414488 2.159899 1.085004 2.149909 41 H 3.400307 3.878943 3.396844 2.147325 1.084598 42 H 8.192841 9.348076 9.486793 8.503969 7.220855 43 H 7.648020 8.909102 9.306059 8.538352 7.215951 31 32 33 34 35 31 C 0.000000 32 H 15.222620 0.000000 33 H 12.848783 4.165266 0.000000 34 H 12.115754 4.939542 3.523068 0.000000 35 H 13.621102 5.502477 6.990031 4.269142 0.000000 36 H 8.624651 6.676365 5.406269 4.532144 5.892285 37 H 6.588632 10.655058 7.233103 7.091537 10.285630 38 H 4.579006 12.409855 9.226426 8.999461 11.728134 39 H 2.671582 14.539875 11.578046 11.186959 13.480578 40 H 2.673427 13.209944 11.383685 10.390000 11.345719 41 H 4.595583 10.794315 8.952483 7.955515 9.168009 42 H 10.810536 4.594061 3.830902 4.508050 6.113911 43 H 10.682792 5.155754 2.775698 4.419786 7.172183 36 37 38 39 40 36 H 0.000000 37 H 5.537691 0.000000 38 H 6.592342 2.217104 0.000000 39 H 8.315472 4.659695 2.455782 0.000000 40 H 6.552919 6.323334 4.965379 4.308434 0.000000 41 H 4.121964 4.793743 4.305636 4.963754 2.482468 42 H 2.687601 6.986840 8.338044 10.263579 8.870681 43 H 3.385376 5.981823 7.569188 9.708775 9.101620 41 42 43 41 H 0.000000 42 H 6.521176 0.000000 43 H 6.745778 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401106 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1361263770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0913626261 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000744 -0.000421 0.000229 Rot= 1.000000 0.000007 -0.000003 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3066 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2487 1746. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001552 -0.000002067 -0.000001536 2 9 -0.000000664 0.000000466 -0.000000768 3 9 0.000001948 0.000003701 0.000004244 4 8 -0.000003833 -0.000001505 -0.000000541 5 1 0.000002444 0.000000047 -0.000000260 6 7 -0.000001109 -0.000000801 0.000002242 7 7 0.000000077 -0.000000133 -0.000000160 8 7 -0.000001642 0.000000679 0.000001508 9 7 -0.000001397 0.000000978 0.000000604 10 7 -0.000000475 -0.000000229 0.000001743 11 6 0.000000760 0.000000862 -0.000000392 12 6 0.000000363 -0.000001124 -0.000003161 13 6 0.000001859 0.000000560 -0.000001256 14 6 0.000002404 -0.000000875 0.000000911 15 6 -0.000000768 0.000004151 -0.000000502 16 6 -0.000000946 0.000000585 -0.000000545 17 6 0.000000942 -0.000002298 0.000001102 18 6 -0.000000789 0.000005818 0.000001190 19 6 0.000002577 -0.000000564 0.000002566 20 6 -0.000002076 -0.000003478 -0.000006786 21 6 -0.000000472 0.000001987 0.000001547 22 6 0.000001160 -0.000000444 0.000000040 23 6 0.000000445 0.000000794 0.000001599 24 6 0.000000361 -0.000000416 -0.000003502 25 6 -0.000000415 -0.000001550 0.000001350 26 6 -0.000000088 -0.000001350 -0.000000464 27 6 0.000000067 -0.000002190 0.000000609 28 6 -0.000001014 0.000000541 0.000002009 29 6 0.000000524 0.000000545 -0.000000988 30 6 0.000000282 0.000000670 0.000000939 31 6 0.000001860 -0.000002011 -0.000003203 32 1 0.000000041 0.000000445 0.000000540 33 1 -0.000000494 0.000000591 -0.000000214 34 1 0.000000074 0.000001028 0.000000668 35 1 0.000001312 0.000000361 0.000000080 36 1 0.000000236 -0.000000364 -0.000000359 37 1 -0.000000802 -0.000000525 -0.000000510 38 1 -0.000000704 0.000000360 -0.000000045 39 1 -0.000000299 -0.000000481 -0.000000625 40 1 0.000000596 -0.000000737 0.000000165 41 1 0.000000226 -0.000000457 0.000000315 42 1 0.000000273 -0.000001340 -0.000000255 43 1 -0.000001295 -0.000000232 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005006 RMS 0.000000818 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.99D-09 DEPred=-3.87D-09 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.71D-03 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00349 0.00533 0.00677 0.01132 Eigenvalues --- 0.01298 0.01441 0.01545 0.01564 0.01794 Eigenvalues --- 0.01821 0.01843 0.01933 0.02017 0.02062 Eigenvalues --- 0.02070 0.02119 0.02123 0.02128 0.02165 Eigenvalues --- 0.02167 0.02183 0.02195 0.02200 0.02246 Eigenvalues --- 0.02256 0.02322 0.02397 0.02445 0.02484 Eigenvalues --- 0.02541 0.03546 0.04352 0.05093 0.05463 Eigenvalues --- 0.05592 0.06335 0.06446 0.07091 0.07294 Eigenvalues --- 0.07905 0.08450 0.09183 0.11933 0.12874 Eigenvalues --- 0.15415 0.15797 0.15844 0.15896 0.15977 Eigenvalues --- 0.16001 0.16005 0.16011 0.16034 0.16070 Eigenvalues --- 0.16128 0.16559 0.19348 0.20995 0.22047 Eigenvalues --- 0.22925 0.23053 0.23190 0.23720 0.23904 Eigenvalues --- 0.24039 0.24285 0.24727 0.24873 0.25017 Eigenvalues --- 0.25116 0.25340 0.25669 0.25900 0.26153 Eigenvalues --- 0.27130 0.29228 0.32784 0.34020 0.34163 Eigenvalues --- 0.34407 0.34910 0.35011 0.35250 0.35288 Eigenvalues --- 0.35310 0.35385 0.35433 0.35567 0.35731 Eigenvalues --- 0.35908 0.36076 0.36338 0.38004 0.40177 Eigenvalues --- 0.40739 0.41133 0.41460 0.41636 0.42344 Eigenvalues --- 0.43549 0.44314 0.44619 0.45359 0.45854 Eigenvalues --- 0.46441 0.46537 0.46682 0.47403 0.48434 Eigenvalues --- 0.48873 0.51421 0.51626 0.52278 0.53518 Eigenvalues --- 0.54025 0.54432 0.55040 0.56418 0.57967 Eigenvalues --- 0.59971 0.66026 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.43256832D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93055 0.05055 0.01890 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 0.00000 0.00000 0.00000 0.00001 3.35881 R2 3.18136 0.00000 -0.00000 0.00000 0.00000 3.18136 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.60077 0.00001 0.00000 0.00001 0.00001 2.60078 R5 1.82759 -0.00000 -0.00000 -0.00000 -0.00000 1.82759 R6 2.66589 0.00000 0.00000 -0.00000 0.00000 2.66590 R7 2.56888 0.00000 0.00000 0.00000 0.00000 2.56888 R8 2.49564 -0.00000 0.00000 -0.00001 -0.00000 2.49564 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49500 -0.00000 -0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R12 2.71908 -0.00000 0.00000 -0.00001 -0.00000 2.71908 R13 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R14 2.52619 -0.00000 0.00000 -0.00000 -0.00000 2.52619 R15 2.19764 0.00000 0.00000 0.00000 0.00000 2.19764 R16 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92931 R19 2.05534 -0.00000 -0.00000 -0.00000 -0.00000 2.05533 R20 2.06436 -0.00000 -0.00000 -0.00000 -0.00000 2.06436 R21 2.94801 0.00000 -0.00000 0.00001 0.00001 2.94801 R22 2.79042 0.00000 -0.00000 0.00000 0.00000 2.79043 R23 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R24 2.63683 -0.00000 0.00000 -0.00001 -0.00000 2.63683 R25 2.62391 -0.00000 0.00000 -0.00000 -0.00000 2.62390 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64130 0.00000 0.00000 0.00001 0.00001 2.64131 R28 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R29 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R30 2.58885 -0.00000 -0.00000 -0.00000 -0.00000 2.58885 R31 2.60940 -0.00000 -0.00000 -0.00000 -0.00000 2.60940 R32 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 0.00000 0.00000 -0.00000 0.00000 2.04528 R35 2.77635 0.00000 -0.00000 0.00000 0.00000 2.77635 R36 2.64940 0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65118 0.00000 -0.00000 0.00000 0.00000 2.65119 R38 2.62066 -0.00000 0.00000 -0.00000 -0.00000 2.62066 R39 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R40 2.64898 0.00000 -0.00000 0.00000 0.00000 2.64899 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R43 2.70193 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55082 -0.00000 -0.00000 -0.00000 -0.00000 1.55082 A2 1.90303 0.00000 -0.00000 0.00001 0.00001 1.90304 A3 1.78724 0.00000 -0.00000 0.00000 -0.00000 1.78724 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91696 -0.00000 -0.00000 0.00000 0.00000 1.91697 A6 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A7 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A8 1.95541 -0.00000 -0.00000 -0.00000 -0.00000 1.95541 A9 2.01091 -0.00000 -0.00000 0.00000 0.00000 2.01091 A10 2.15097 0.00000 -0.00000 0.00000 0.00000 2.15097 A11 2.12127 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A12 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A13 2.21988 0.00000 0.00000 -0.00000 0.00000 2.21988 A14 2.13852 -0.00000 -0.00000 0.00000 -0.00000 2.13852 A15 1.92922 -0.00000 -0.00000 -0.00000 -0.00000 1.92921 A16 1.88110 -0.00000 -0.00000 0.00000 0.00000 1.88111 A17 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A18 1.92905 0.00000 0.00000 0.00000 0.00000 1.92906 A19 1.89009 -0.00000 0.00000 -0.00001 -0.00001 1.89008 A20 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A21 1.82795 -0.00000 -0.00000 -0.00000 -0.00000 1.82795 A22 1.95626 0.00000 0.00000 -0.00000 -0.00000 1.95626 A23 1.95939 -0.00000 -0.00000 0.00001 0.00000 1.95940 A24 1.90628 0.00000 0.00000 -0.00000 0.00000 1.90628 A25 1.93799 0.00000 0.00000 0.00000 0.00001 1.93800 A26 1.87623 -0.00000 -0.00000 -0.00000 -0.00001 1.87622 A27 2.08502 -0.00000 0.00000 -0.00001 -0.00001 2.08501 A28 2.12812 0.00000 -0.00000 0.00001 0.00001 2.12813 A29 2.06537 0.00000 -0.00000 0.00000 0.00000 2.06537 A30 2.07183 0.00000 0.00000 -0.00000 -0.00000 2.07183 A31 2.13404 -0.00000 -0.00000 -0.00000 -0.00001 2.13404 A32 2.07568 0.00000 -0.00000 0.00001 0.00001 2.07569 A33 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06513 A34 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A35 2.12682 -0.00000 -0.00000 0.00000 -0.00000 2.12682 A36 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A37 2.06127 -0.00000 -0.00000 -0.00000 -0.00000 2.06126 A38 2.14254 0.00000 0.00000 0.00000 0.00000 2.14255 A39 2.07414 0.00000 -0.00000 -0.00000 -0.00000 2.07414 A40 2.04721 0.00000 -0.00000 0.00000 0.00000 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-0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D96 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D97 3.13721 -0.00000 -0.00000 0.00000 -0.00000 3.13720 D98 -0.00274 0.00000 -0.00000 0.00000 0.00000 -0.00274 D99 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D100 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D101 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D102 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D103 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.768063D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180446 5.338171 7.760456 2 9 0 -0.063495 7.397952 1.230965 3 9 0 2.938326 10.139871 4.857246 4 8 0 2.663949 5.910692 5.075108 5 1 0 1.715977 5.731236 5.008330 6 7 0 4.867713 6.189816 1.583775 7 7 0 4.824662 8.209063 2.604189 8 7 0 4.672596 7.215058 3.507208 9 7 0 1.848548 7.718615 8.777529 10 7 0 -0.029268 9.145145 16.000729 11 6 0 4.941012 7.542493 1.470465 12 6 0 4.689793 6.023154 2.881713 13 6 0 4.373701 7.506223 4.884251 14 6 0 2.863069 7.304258 5.167254 15 6 0 2.032189 8.087064 4.103996 16 6 0 1.298475 7.379747 3.148417 17 6 0 0.638305 8.089934 2.154550 18 6 0 0.642917 9.487202 2.119257 19 6 0 1.402620 10.182114 3.046658 20 6 0 2.093685 9.476893 3.996333 21 6 0 2.496979 7.835110 6.495640 22 6 0 2.162849 7.110116 7.622334 23 6 0 1.773281 5.494606 9.386472 24 6 0 1.638109 6.842370 9.764927 25 6 0 1.282703 7.313253 11.110456 26 6 0 1.203838 6.432591 12.198492 27 6 0 0.865493 6.899596 13.459692 28 6 0 0.602395 8.263859 13.645599 29 6 0 0.681035 9.154454 12.564776 30 6 0 1.019721 8.676970 11.308891 31 6 0 0.254089 8.749666 14.944443 32 1 0 5.092430 8.051157 0.528096 33 1 0 4.570508 5.088861 3.409386 34 1 0 1.273321 6.296736 3.123515 35 1 0 0.011995 9.984586 1.381555 36 1 0 2.493624 8.913006 6.617224 37 1 0 1.635864 4.616031 10.003422 38 1 0 1.414796 5.375680 12.074557 39 1 0 0.806998 6.216514 14.300414 40 1 0 0.475983 10.209178 12.715585 41 1 0 1.083142 9.355368 10.465027 42 1 0 4.663205 8.536903 5.076186 43 1 0 4.937421 6.834689 5.535880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205014 0.000000 3 F 5.662096 5.447840 0.000000 4 O 2.787947 4.942503 4.243666 0.000000 5 H 2.818587 4.495881 4.577448 0.967117 0.000000 6 N 6.789557 5.089291 5.480974 4.138103 4.676678 7 N 6.466915 5.141763 3.516041 4.007073 4.645799 8 N 5.274811 5.257879 3.658527 2.862576 3.632725 9 N 2.609810 7.791622 4.734841 4.200165 4.263111 10 N 9.342268 14.872786 11.574684 11.708300 11.641885 11 C 7.214135 5.012319 4.714595 4.565221 5.118397 12 C 5.528847 5.216204 4.890574 2.987921 3.667600 13 C 4.217034 5.748646 2.999522 2.346358 3.198355 14 C 3.325082 4.905907 2.853501 1.410733 1.953325 15 C 4.576909 3.622302 2.366957 2.465517 2.543174 16 C 5.120235 2.352002 3.636962 2.781148 2.520153 17 C 6.432463 1.350693 4.098402 4.169172 3.856020 18 C 7.169489 2.377613 3.632005 5.060934 4.858547 19 C 6.803579 3.632877 2.374533 4.893936 4.874081 20 C 5.595102 4.077092 1.376274 3.769184 3.898301 21 C 2.816852 5.870599 2.862000 2.397743 2.692275 22 C 1.777407 6.774146 4.174505 2.859734 2.988984 23 C 1.683503 8.573726 6.591639 4.422022 4.384907 24 C 2.564107 8.719669 6.053875 4.890273 4.885274 25 C 3.991164 9.971146 7.059284 6.348263 6.318738 26 C 4.674150 11.082630 8.405133 7.290192 7.242418 27 C 6.053795 12.274084 9.423274 8.632127 8.574025 28 C 6.759054 12.462598 9.284996 9.123635 9.069546 29 C 6.316149 11.493255 8.091504 8.399349 8.359989 30 C 5.008617 10.216351 6.888022 7.015399 6.989935 31 C 8.182837 13.783594 10.530401 10.548506 10.486867 32 H 8.255118 5.244451 5.267297 5.581615 6.070829 33 H 4.970550 5.617064 5.502092 2.661767 3.334309 34 H 4.821094 2.565443 4.532962 2.427260 2.016993 35 H 8.184236 2.592113 4.546202 6.105064 5.843632 36 H 3.766231 6.151913 2.191000 3.379500 3.649238 37 H 2.418461 9.358574 7.661093 5.198210 5.118696 38 H 4.381677 11.129170 8.781130 7.130141 7.081575 39 H 6.740096 13.151579 10.445511 9.415310 9.349041 40 H 7.154384 11.835985 8.235377 9.035545 8.999519 41 H 4.965547 9.508636 5.958554 6.589080 6.581061 42 H 4.858115 6.198760 2.364878 3.300608 4.069709 43 H 3.845675 6.622591 3.921881 2.496949 3.445812 6 7 8 9 10 6 N 0.000000 7 N 2.262843 0.000000 8 N 2.188330 1.351522 0.000000 9 N 7.950012 6.870803 6.000425 0.000000 10 N 15.510092 14.279502 13.487803 7.598407 0.000000 11 C 1.359392 1.320297 2.080285 7.936470 15.440232 12 C 1.320635 2.207580 1.346171 6.760762 14.287229 13 C 3.587495 2.428175 1.438875 4.645334 12.068483 14 C 4.254633 3.351988 2.457254 3.772934 11.363039 15 C 4.241611 3.172099 2.843993 4.691631 12.120289 16 C 4.074740 3.663052 3.397138 5.666067 13.040761 17 C 4.671631 4.212120 4.344030 6.742879 13.902366 18 C 5.385945 4.399522 4.829840 6.993857 13.901946 19 C 5.485011 3.974806 4.439400 6.253844 13.074156 20 C 4.931586 3.317181 3.464956 5.100145 12.195184 21 C 5.696823 4.549873 3.748133 2.375090 9.921937 22 C 6.680377 5.785734 4.821214 1.342956 8.896303 23 C 8.422643 7.916980 6.777295 2.307096 7.766853 24 C 8.819717 7.956012 6.964628 1.336803 6.853331 25 C 10.240706 9.257674 8.325287 2.434552 5.384409 26 C 11.231880 10.407539 9.390578 3.711131 4.830684 27 C 12.552249 11.628915 10.660464 4.853847 3.507129 28 C 12.960795 11.821306 10.975131 5.054532 2.592739 29 C 12.120221 10.829437 10.086296 4.215206 3.508616 30 C 10.750389 9.511485 8.737673 2.830758 4.830415 31 C 14.364742 13.170583 12.356722 6.452611 1.162942 32 H 2.151639 2.099236 3.122568 8.870541 16.334961 33 H 2.152507 3.232429 2.130893 6.568229 14.005474 34 H 3.911763 4.066782 3.541977 5.858370 13.252653 35 H 6.165970 5.273432 5.823219 7.950345 14.643312 36 H 6.195779 4.694010 4.159705 2.551394 9.719518 37 H 9.154895 8.821960 7.627417 3.342765 7.697611 38 H 11.074383 10.456726 9.348585 4.067908 5.631075 39 H 13.349270 12.526514 11.507964 5.817507 3.488164 40 H 12.623778 11.187127 10.553223 4.857481 3.489930 41 H 10.159742 8.780989 8.116425 2.472338 5.650278 42 H 4.212787 2.498863 2.051598 4.721423 11.905247 43 H 4.004979 3.239820 2.080943 4.564072 11.811827 11 12 13 14 15 11 C 0.000000 12 C 2.088809 0.000000 13 C 3.460794 2.511884 0.000000 14 C 4.247453 3.194032 1.550126 0.000000 15 C 3.961476 3.580021 2.535518 1.560021 0.000000 16 C 4.013738 3.662310 3.533572 2.555260 1.397056 17 C 4.391008 4.605964 4.663172 3.826650 2.396510 18 C 4.761979 5.381280 5.048586 4.357132 2.798151 19 C 4.687452 5.303740 4.400507 3.861592 2.429723 20 C 4.269565 4.462114 3.141721 2.585218 1.395349 21 C 5.595651 4.599139 2.495361 1.476629 2.449382 22 C 6.763922 5.480914 3.541450 2.560355 3.653793 23 C 8.768782 7.148236 5.574835 4.718504 5.890028 24 C 8.955302 7.573804 5.634284 4.780425 5.809535 25 C 10.313351 8.999156 6.953930 6.149739 7.088794 26 C 11.414417 9.955997 8.043559 7.276754 8.303271 27 C 12.679304 11.282156 9.285134 8.539238 9.502648 28 C 12.945187 11.729826 9.568594 8.826880 9.649755 29 C 11.992897 10.937865 8.680030 7.931446 8.634220 30 C 10.651675 9.567104 7.341378 6.557589 7.299561 31 C 14.316865 13.138447 10.941884 10.222006 11.005271 32 H 1.081538 3.132799 4.448551 5.200932 4.706742 33 H 3.149126 1.079616 2.838591 3.303549 3.989332 34 H 4.211466 3.435927 3.765024 2.778357 2.177727 35 H 5.501539 6.310722 6.118467 5.444657 3.885030 36 H 5.861497 5.208497 2.918377 2.197037 2.685409 37 H 9.607266 7.875609 6.484974 5.667550 6.856266 38 H 11.383148 9.780246 8.061938 7.316266 8.441720 39 H 13.544589 12.062346 10.151298 9.424713 10.438726 40 H 12.389529 11.488430 9.155762 8.432914 9.004700 41 H 9.953484 9.034281 6.737372 5.953285 6.555304 42 H 3.750634 3.336967 1.087636 2.183620 2.840732 43 H 4.126573 2.786487 1.092410 2.158545 3.472623 16 17 18 19 20 16 C 0.000000 17 C 1.388511 0.000000 18 C 2.435219 1.397721 0.000000 19 C 2.806147 2.399427 1.385686 0.000000 20 C 2.397779 2.726527 2.372393 1.369960 0.000000 21 C 3.584364 4.729129 5.031866 4.312949 3.017389 22 C 4.564623 5.760290 6.184221 5.563446 4.330624 23 C 6.533952 7.766891 8.368450 7.893248 6.709313 24 C 6.646979 7.776494 8.151184 7.506296 6.358061 25 C 7.962332 9.012587 9.272380 8.559765 7.479959 26 C 9.099995 10.195458 10.546860 9.892143 8.794033 27 C 10.331525 11.369905 11.634032 10.931363 9.884639 28 C 10.557320 11.492421 11.591151 10.800815 9.838889 29 C 9.602012 10.464599 10.450887 9.600591 8.690097 30 C 8.267637 9.181070 9.232975 8.406935 7.434163 31 C 11.921143 12.812659 12.852258 12.038618 11.125381 32 H 4.659504 4.741950 4.938845 4.949630 4.801443 33 H 4.002807 5.103261 6.036208 6.009020 5.072867 34 H 1.083589 2.134876 3.403676 3.888288 3.398265 35 H 3.400297 2.139975 1.090714 2.178399 3.380569 36 H 3.976416 4.902562 4.897604 3.943332 2.710534 37 H 7.398855 8.641060 9.320639 8.912478 7.740976 38 H 9.149087 10.313906 10.798538 10.227655 9.085073 39 H 11.223265 12.290653 12.613679 11.946872 10.883920 40 H 10.010638 10.772790 10.622207 9.713266 8.898234 41 H 7.581704 8.418030 8.358413 7.471130 6.548281 42 H 4.046816 4.993552 5.080277 4.178172 2.941445 43 H 4.386228 5.611723 6.095236 5.467751 4.175917 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423597 0.000000 24 C 3.522985 2.222103 1.406403 0.000000 25 C 4.800347 3.603181 2.553481 1.469181 0.000000 26 C 6.013468 4.724400 3.018532 2.505743 1.402001 27 C 7.213526 5.983494 4.403317 3.775116 2.421587 28 C 7.409129 6.328180 5.213435 4.260628 2.791670 29 C 6.470915 5.550029 4.968814 3.755114 2.422204 30 C 5.104743 4.165630 3.793545 2.476284 1.402947 31 C 8.789155 7.742401 6.617734 5.690402 4.221468 32 H 6.511115 7.732801 9.799160 9.935418 11.271418 33 H 4.622377 5.256541 6.611707 7.215723 8.663952 34 H 3.903224 4.657491 6.333878 6.673765 8.051374 35 H 6.078590 7.199727 9.345627 9.099378 10.168689 36 H 1.084736 2.090471 4.457924 3.863608 4.920840 37 H 4.838236 3.488231 1.082315 2.239079 2.936878 38 H 6.192272 4.836336 2.714490 2.745076 2.168208 39 H 8.148029 6.872671 5.059810 4.653287 3.406606 40 H 6.957611 6.196040 5.915502 4.625183 3.407876 41 H 4.479527 3.779924 4.067562 2.667075 2.150962 42 H 2.683263 3.843224 6.015463 5.831547 7.024068 43 H 2.806731 3.482441 5.160878 5.363800 6.682955 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410269 1.401783 0.000000 29 C 2.795715 2.432957 1.402684 0.000000 30 C 2.421265 2.794421 2.409363 1.385622 0.000000 31 C 3.716330 2.449706 1.429797 2.451316 3.716008 32 H 12.407217 13.653544 13.866310 12.866986 11.541409 33 H 9.507284 10.863450 11.428324 10.746079 9.374689 34 H 9.076259 10.361772 10.725389 9.882043 8.528200 35 H 11.447413 12.495079 12.398235 11.233929 10.063665 36 H 6.242319 7.316009 7.307270 6.222311 4.923397 37 H 2.881817 4.213543 5.257391 5.298067 4.309885 38 H 1.084861 2.131350 3.386702 3.880445 3.411868 39 H 2.149941 1.084821 2.159228 3.414644 3.879214 40 H 3.880692 3.414490 2.159901 1.085004 2.149908 41 H 3.400308 3.878943 3.396843 2.147324 1.084597 42 H 8.192838 9.348078 9.486811 8.504001 7.220887 43 H 7.647988 8.909074 9.306048 8.538355 7.215956 31 32 33 34 35 31 C 0.000000 32 H 15.222632 0.000000 33 H 12.848755 4.165265 0.000000 34 H 12.115694 4.939614 3.523085 0.000000 35 H 13.621144 5.502487 6.990012 4.269146 0.000000 36 H 8.624661 6.676380 5.406270 4.532108 5.892283 37 H 6.588621 10.655034 7.233051 7.091497 10.285666 38 H 4.579003 12.409832 9.226374 8.999418 11.728178 39 H 2.671580 14.539861 11.578000 11.186910 13.480627 40 H 2.673428 13.209978 11.383678 10.389936 11.345747 41 H 4.595581 10.794349 8.952479 7.955451 9.168028 42 H 10.810554 4.594051 3.830902 4.508058 6.113905 43 H 10.682780 5.155746 2.775701 4.419788 7.172174 36 37 38 39 40 36 H 0.000000 37 H 5.537697 0.000000 38 H 6.592346 2.217101 0.000000 39 H 8.315478 4.659689 2.455780 0.000000 40 H 6.552934 6.323326 4.965379 4.308436 0.000000 41 H 4.121982 4.793736 4.305636 4.963753 2.482467 42 H 2.687627 6.986823 8.338027 10.263573 8.870725 43 H 3.385388 5.981777 7.569141 9.708738 9.101636 41 42 43 41 H 0.000000 42 H 6.521224 0.000000 43 H 6.745798 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401094 0.0577763 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1355762709 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0908125103 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.000025 0.000019 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1932 1803. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3061 2934. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 5 cycles NFock= 5 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 -0.000000626 -0.000000527 -0.000000264 2 9 -0.000000438 0.000000906 -0.000000284 3 9 0.000001716 0.000000832 0.000000943 4 8 -0.000001297 0.000000065 0.000000232 5 1 0.000000597 0.000000381 -0.000000412 6 7 -0.000000294 0.000000180 0.000000110 7 7 0.000000450 -0.000001193 -0.000000499 8 7 -0.000000097 -0.000000008 0.000001333 9 7 0.000000189 0.000000288 0.000000251 10 7 0.000000336 -0.000000540 0.000000749 11 6 0.000000151 0.000001245 -0.000001163 12 6 -0.000000385 -0.000000171 -0.000000633 13 6 0.000000184 -0.000000276 -0.000000604 14 6 -0.000000158 -0.000000203 0.000000991 15 6 0.000000034 0.000001912 -0.000000484 16 6 0.000000215 0.000001129 -0.000000301 17 6 0.000000213 0.000000466 0.000000097 18 6 0.000000618 0.000001812 0.000000211 19 6 0.000001110 0.000000585 0.000000627 20 6 -0.000001572 -0.000001148 0.000000071 21 6 0.000000056 0.000000098 -0.000000111 22 6 -0.000000123 -0.000000462 -0.000000665 23 6 -0.000000248 0.000000117 -0.000000073 24 6 -0.000000436 -0.000000455 -0.000000358 25 6 -0.000000212 -0.000000570 0.000000542 26 6 -0.000000194 -0.000000791 -0.000000567 27 6 -0.000000303 -0.000000650 0.000000406 28 6 0.000000197 -0.000000433 0.000000574 29 6 0.000000250 -0.000000073 0.000000133 30 6 0.000000290 -0.000000424 0.000000142 31 6 0.000000143 -0.000001203 -0.000000914 32 1 0.000000121 0.000000265 0.000000013 33 1 -0.000000451 0.000000253 -0.000000108 34 1 -0.000000328 0.000000818 -0.000000054 35 1 0.000000576 0.000000920 0.000000269 36 1 0.000000323 -0.000000123 -0.000000012 37 1 -0.000000720 -0.000000434 -0.000000439 38 1 -0.000000511 -0.000000320 -0.000000223 39 1 -0.000000306 -0.000000628 -0.000000322 40 1 0.000000634 -0.000000550 0.000000327 41 1 0.000000371 -0.000000269 0.000000260 42 1 0.000000244 -0.000000518 0.000000095 43 1 -0.000000317 -0.000000304 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 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 0.000001416 RMS 0.000000273 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.94D-10 DEPred=-3.77D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.60D-04 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00353 0.00538 0.00726 0.01135 Eigenvalues --- 0.01298 0.01446 0.01560 0.01581 0.01794 Eigenvalues --- 0.01803 0.01830 0.01888 0.02017 0.02062 Eigenvalues --- 0.02071 0.02123 0.02127 0.02130 0.02165 Eigenvalues --- 0.02166 0.02182 0.02195 0.02200 0.02236 Eigenvalues --- 0.02266 0.02366 0.02405 0.02452 0.02476 Eigenvalues --- 0.02543 0.03871 0.04472 0.05238 0.05476 Eigenvalues --- 0.05646 0.06434 0.06522 0.07165 0.07367 Eigenvalues --- 0.07906 0.08450 0.09176 0.11950 0.12810 Eigenvalues --- 0.15420 0.15560 0.15843 0.15913 0.15975 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16078 Eigenvalues --- 0.16117 0.16648 0.19568 0.21025 0.22046 Eigenvalues --- 0.22888 0.23028 0.23356 0.23720 0.23921 Eigenvalues --- 0.24043 0.24276 0.24760 0.24770 0.24987 Eigenvalues --- 0.25043 0.25418 0.25759 0.25895 0.26203 Eigenvalues --- 0.26874 0.29440 0.32858 0.33884 0.34330 Eigenvalues --- 0.34552 0.34909 0.35008 0.35255 0.35292 Eigenvalues --- 0.35313 0.35380 0.35392 0.35566 0.35737 Eigenvalues --- 0.35865 0.36055 0.36364 0.37107 0.39967 Eigenvalues --- 0.40834 0.41099 0.41429 0.41624 0.42341 Eigenvalues --- 0.43567 0.44172 0.44624 0.45280 0.45605 Eigenvalues --- 0.46003 0.46498 0.46594 0.46958 0.48470 Eigenvalues --- 0.48834 0.51432 0.51856 0.52307 0.52925 Eigenvalues --- 0.53837 0.54254 0.55040 0.56541 0.57934 Eigenvalues --- 0.60034 0.67218 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.91708857D-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= 4.00719607D-04 Quartic linear search produced a step of -0.01490. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 0.00000 -0.00000 0.00000 0.00000 3.35881 R2 3.18136 0.00000 -0.00000 0.00000 0.00000 3.18136 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.60078 0.00000 -0.00000 0.00000 0.00000 2.60078 R5 1.82759 -0.00000 0.00000 -0.00000 -0.00000 1.82758 R6 2.66590 0.00000 -0.00000 0.00000 0.00000 2.66590 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49564 0.00000 0.00000 -0.00000 -0.00000 2.49564 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 -0.00000 -0.00000 0.00000 0.00000 2.54389 R12 2.71908 0.00000 0.00000 0.00000 0.00000 2.71908 R13 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R14 2.52619 0.00000 0.00000 0.00000 0.00000 2.52619 R15 2.19764 0.00000 -0.00000 0.00000 0.00000 2.19764 R16 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92931 0.00000 0.00000 0.00000 0.00000 2.92931 R19 2.05533 -0.00000 0.00000 -0.00000 -0.00000 2.05533 R20 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R21 2.94801 0.00000 -0.00000 0.00000 0.00000 2.94802 R22 2.79043 -0.00000 -0.00000 -0.00000 -0.00000 2.79042 R23 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R24 2.63683 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62390 -0.00000 0.00000 -0.00000 -0.00000 2.62390 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64131 0.00000 -0.00000 0.00000 0.00000 2.64131 R28 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R29 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R30 2.58885 -0.00000 0.00000 -0.00000 -0.00000 2.58885 R31 2.60940 0.00000 0.00000 0.00000 0.00000 2.60940 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 0.00000 -0.00000 0.00000 0.00000 2.04528 R35 2.77635 0.00000 -0.00000 0.00000 0.00000 2.77635 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65119 -0.00000 -0.00000 0.00000 0.00000 2.65119 R38 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R39 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R40 2.64899 0.00000 -0.00000 0.00000 0.00000 2.64899 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R42 2.65069 0.00000 -0.00000 0.00000 0.00000 2.65069 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70192 R44 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 A1 1.55082 0.00000 0.00000 -0.00000 -0.00000 1.55082 A2 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A3 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91697 -0.00000 -0.00000 -0.00000 -0.00000 1.91696 A6 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A7 2.24785 0.00000 -0.00000 0.00000 0.00000 2.24785 A8 1.95541 -0.00000 0.00000 -0.00000 -0.00000 1.95541 A9 2.01091 -0.00000 -0.00000 -0.00000 -0.00000 2.01091 A10 2.15097 0.00000 -0.00000 0.00000 0.00000 2.15097 A11 2.12126 0.00000 0.00000 0.00000 0.00000 2.12127 A12 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A13 2.21988 0.00000 -0.00000 0.00000 0.00000 2.21988 A14 2.13852 -0.00000 0.00000 -0.00000 -0.00000 2.13851 A15 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A16 1.88111 -0.00000 -0.00000 -0.00000 -0.00000 1.88110 A17 1.91695 -0.00000 -0.00000 0.00000 0.00000 1.91695 A18 1.92906 -0.00000 -0.00000 0.00000 0.00000 1.92906 A19 1.89008 -0.00000 0.00000 -0.00000 -0.00000 1.89008 A20 1.91762 0.00000 -0.00000 -0.00000 -0.00000 1.91762 A21 1.82795 -0.00000 0.00000 -0.00000 -0.00000 1.82795 A22 1.95626 0.00000 0.00000 0.00000 0.00000 1.95627 A23 1.95940 -0.00000 -0.00000 -0.00000 -0.00000 1.95940 A24 1.90628 -0.00000 -0.00000 -0.00000 -0.00000 1.90628 A25 1.93800 0.00000 -0.00000 0.00000 0.00000 1.93800 A26 1.87622 -0.00000 0.00000 -0.00000 -0.00000 1.87622 A27 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A28 2.12813 0.00000 -0.00000 0.00000 0.00000 2.12813 A29 2.06537 0.00000 -0.00000 -0.00000 -0.00000 2.06537 A30 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A31 2.13404 -0.00000 0.00000 -0.00000 -0.00000 2.13404 A32 2.07569 -0.00000 -0.00000 -0.00000 -0.00000 2.07569 A33 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 A34 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A35 2.12682 -0.00000 0.00000 -0.00000 -0.00000 2.12682 A36 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A37 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A38 2.14255 0.00000 -0.00000 0.00000 0.00000 2.14255 A39 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07413 A40 2.04721 0.00000 -0.00000 -0.00000 -0.00000 2.04721 A41 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08890 A42 2.14599 0.00000 -0.00000 0.00000 0.00000 2.14599 A43 2.22091 0.00000 0.00000 -0.00000 -0.00000 2.22091 A44 2.04748 -0.00000 0.00000 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D98 -0.00274 -0.00000 -0.00000 0.00000 0.00000 -0.00274 D99 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D100 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D101 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D102 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D103 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.203070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180449 5.338168 7.760459 2 9 0 -0.063503 7.397915 1.230976 3 9 0 2.938304 10.139872 4.857242 4 8 0 2.663967 5.910689 5.075116 5 1 0 1.715999 5.731221 5.008328 6 7 0 4.867726 6.189842 1.583765 7 7 0 4.824660 8.209084 2.604185 8 7 0 4.672598 7.215076 3.507202 9 7 0 1.848548 7.718613 8.777531 10 7 0 -0.029264 9.145152 16.000729 11 6 0 4.941016 7.542520 1.470458 12 6 0 4.689805 6.023175 2.881703 13 6 0 4.373704 7.506235 4.884246 14 6 0 2.863074 7.304258 5.167257 15 6 0 2.032182 8.087055 4.104000 16 6 0 1.298472 7.379729 3.148424 17 6 0 0.638296 8.089907 2.154555 18 6 0 0.642900 9.487175 2.119255 19 6 0 1.402596 10.182096 3.046655 20 6 0 2.093662 9.476884 3.996335 21 6 0 2.496982 7.835108 6.495642 22 6 0 2.162852 7.110114 7.622336 23 6 0 1.773285 5.494605 9.386475 24 6 0 1.638108 6.842369 9.764928 25 6 0 1.282701 7.313252 11.110458 26 6 0 1.203772 6.432581 12.198482 27 6 0 0.865429 6.899589 13.459682 28 6 0 0.602396 8.263863 13.645601 29 6 0 0.681101 9.154467 12.564790 30 6 0 1.019785 8.676980 11.308905 31 6 0 0.254091 8.749671 14.944443 32 1 0 5.092431 8.051189 0.528092 33 1 0 4.570528 5.088880 3.409373 34 1 0 1.273328 6.296719 3.123526 35 1 0 0.011977 9.984550 1.381549 36 1 0 2.493624 8.913004 6.617225 37 1 0 1.635872 4.616029 10.003426 38 1 0 1.414676 5.375661 12.074540 39 1 0 0.806882 6.216499 14.300394 40 1 0 0.476101 10.209199 12.715608 41 1 0 1.083255 9.355385 10.465051 42 1 0 4.663201 8.536917 5.076183 43 1 0 4.937429 6.834705 5.535874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205001 0.000000 3 F 5.662100 5.447842 0.000000 4 O 2.787945 4.942505 4.243668 0.000000 5 H 2.818586 4.495875 4.577451 0.967116 0.000000 6 N 6.789577 5.089295 5.480973 4.138117 4.676681 7 N 6.466929 5.141774 3.516042 4.007083 4.645803 8 N 5.274826 5.257880 3.658526 2.862583 3.632724 9 N 2.609811 7.791616 4.734842 4.200164 4.263119 10 N 9.342270 14.872781 11.574681 11.708299 11.641896 11 C 7.214153 5.012332 4.714594 4.565236 5.118404 12 C 5.528866 5.216200 4.890573 2.987931 3.667600 13 C 4.217046 5.748646 2.999524 2.346358 3.198354 14 C 3.325084 4.905908 2.853503 1.410733 1.953326 15 C 4.576905 3.622303 2.366958 2.465521 2.543174 16 C 5.120227 2.352003 3.636963 2.781151 2.520149 17 C 6.432454 1.350694 4.098404 4.169174 3.856017 18 C 7.169484 2.377615 3.632006 5.060937 4.858546 19 C 6.803576 3.632878 2.374533 4.893938 4.874082 20 C 5.595098 4.077093 1.376276 3.769186 3.898301 21 C 2.816854 5.870599 2.862002 2.397743 2.692281 22 C 1.777408 6.774140 4.174507 2.859732 2.988990 23 C 1.683503 8.573713 6.591641 4.422020 4.384911 24 C 2.564108 8.719659 6.053876 4.890271 4.885280 25 C 3.991165 9.971139 7.059286 6.348262 6.318747 26 C 4.674151 11.082601 8.405142 7.290191 7.242416 27 C 6.053797 12.274058 9.423281 8.632127 8.574027 28 C 6.759056 12.462592 9.284995 9.123635 9.069557 29 C 6.316152 11.493270 8.091494 8.399349 8.360008 30 C 5.008620 10.216368 6.888013 7.015399 6.989955 31 C 8.182838 13.783588 10.530398 10.548504 10.486878 32 H 8.255135 5.244471 5.267296 5.581631 6.070837 33 H 4.970570 5.617055 5.502090 2.661774 3.334305 34 H 4.821082 2.565443 4.532962 2.427262 2.016984 35 H 8.184231 2.592113 4.546203 6.105067 5.843631 36 H 3.766233 6.151916 2.191001 3.379499 3.649245 37 H 2.418460 9.358560 7.661095 5.198208 5.118699 38 H 4.381679 11.129124 8.781147 7.130141 7.081565 39 H 6.740096 13.151540 10.445522 9.415309 9.349036 40 H 7.154386 11.836016 8.235360 9.035544 8.999544 41 H 4.965549 9.508674 5.958536 6.589080 6.581090 42 H 4.858126 6.198764 2.364882 3.300607 4.069709 43 H 3.845691 6.622589 3.921884 2.496945 3.445808 6 7 8 9 10 6 N 0.000000 7 N 2.262841 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950021 6.870808 6.000431 0.000000 10 N 15.510101 14.279503 13.487806 7.598407 0.000000 11 C 1.359393 1.320297 2.080287 7.936478 15.440236 12 C 1.320635 2.207578 1.346171 6.760772 14.287239 13 C 3.587496 2.428176 1.438875 4.645339 12.068486 14 C 4.254640 3.351995 2.457257 3.772934 11.363038 15 C 4.241617 3.172109 2.843996 4.691627 12.120284 16 C 4.074746 3.663062 3.397140 5.666063 13.040757 17 C 4.671630 4.212127 4.344028 6.742876 13.902364 18 C 5.385936 4.399522 4.829834 6.993857 13.901946 19 C 5.485004 3.974806 4.439395 6.253844 13.074155 20 C 4.931589 3.317190 3.464958 5.100140 12.195177 21 C 5.696829 4.549877 3.748136 2.375090 9.921936 22 C 6.680388 5.785741 4.821221 1.342957 8.896304 23 C 8.422660 7.916991 6.777307 2.307096 7.766855 24 C 8.819731 7.956021 6.964638 1.336803 6.853331 25 C 10.240719 9.257682 8.325295 2.434554 5.384409 26 C 11.231905 10.407561 9.390602 3.711135 4.830683 27 C 12.552272 11.628934 10.660484 4.853851 3.507128 28 C 12.960806 11.821310 10.975137 5.054532 2.592739 29 C 12.120220 10.829427 10.086287 4.215203 3.508616 30 C 10.750388 9.511475 8.737664 2.830754 4.830414 31 C 14.364751 13.170585 12.356726 6.452611 1.162942 32 H 2.151640 2.099237 3.122570 8.870548 16.334963 33 H 2.152508 3.232427 2.130892 6.568241 14.005487 34 H 3.911775 4.066795 3.541981 5.858364 13.252648 35 H 6.165955 5.273428 5.823211 7.950347 14.643317 36 H 6.195780 4.694009 4.159703 2.551395 9.719517 37 H 9.154914 8.821971 7.627429 3.342765 7.697615 38 H 11.074421 10.456763 9.348625 4.067916 5.631073 39 H 13.349300 12.526541 11.507993 5.817511 3.488163 40 H 12.623768 11.187104 10.553203 4.857477 3.489931 41 H 10.159730 8.780964 8.116401 2.472331 5.650277 42 H 4.212787 2.498863 2.051597 4.721426 11.905246 43 H 4.004981 3.239820 2.080944 4.564079 11.811833 11 12 13 14 15 11 C 0.000000 12 C 2.088810 0.000000 13 C 3.460796 2.511886 0.000000 14 C 4.247462 3.194038 1.550127 0.000000 15 C 3.961487 3.580024 2.535520 1.560022 0.000000 16 C 4.013750 3.662310 3.533572 2.555261 1.397056 17 C 4.391016 4.605958 4.663170 3.826651 2.396510 18 C 4.761977 5.381269 5.048583 4.357134 2.798151 19 C 4.687448 5.303732 4.400506 3.861593 2.429723 20 C 4.269572 4.462115 3.141724 2.585219 1.395348 21 C 5.595658 4.599145 2.495363 1.476629 2.449382 22 C 6.763932 5.480924 3.541456 2.560355 3.653790 23 C 8.768797 7.148254 5.574845 4.718505 5.890023 24 C 8.955314 7.573818 5.634293 4.780425 5.809531 25 C 10.313362 8.999170 6.953938 6.149740 7.088791 26 C 11.414441 9.956024 8.043584 7.276760 8.303264 27 C 12.679324 11.282181 9.285155 8.539242 9.502641 28 C 12.945195 11.729838 9.568599 8.826881 9.649751 29 C 11.992892 10.937864 8.680019 7.931442 8.634220 30 C 10.651671 9.567103 7.341366 6.557585 7.299563 31 C 14.316870 13.138457 10.941888 10.222005 11.005266 32 H 1.081538 3.132800 4.448553 5.200942 4.706754 33 H 3.149127 1.079616 2.838591 3.303551 3.989331 34 H 4.211483 3.435931 3.765023 2.778356 2.177727 35 H 5.501531 6.310708 6.118464 5.444659 3.885029 36 H 5.861498 5.208498 2.918375 2.197036 2.685409 37 H 9.607282 7.875627 6.484984 5.667551 6.856261 38 H 11.383185 9.780286 8.061980 7.316277 8.441711 39 H 13.544617 12.062378 10.151329 9.424719 10.438716 40 H 12.389513 11.488420 9.155738 8.432907 9.004703 41 H 9.953467 9.034268 6.737342 5.953276 6.555310 42 H 3.750634 3.336967 1.087636 2.183621 2.840735 43 H 4.126575 2.786490 1.092410 2.158543 3.472623 16 17 18 19 20 16 C 0.000000 17 C 1.388510 0.000000 18 C 2.435219 1.397722 0.000000 19 C 2.806147 2.399428 1.385686 0.000000 20 C 2.397778 2.726527 2.372393 1.369959 0.000000 21 C 3.584364 4.729131 5.031869 4.312951 3.017388 22 C 4.564618 5.760286 6.184220 5.563445 4.330620 23 C 6.533944 7.766883 8.368445 7.893245 6.709307 24 C 6.646972 7.776487 8.151181 7.506293 6.358055 25 C 7.962327 9.012583 9.272380 8.559764 7.479954 26 C 9.099979 10.195438 10.546845 9.892135 8.794026 27 C 10.331510 11.369888 11.634019 10.931356 9.884632 28 C 10.557317 11.492419 11.591151 10.800814 9.838883 29 C 9.602020 10.464612 10.450902 9.600597 8.690092 30 C 8.267646 9.181085 9.232991 8.406943 7.434160 31 C 11.921139 12.812656 12.852258 12.038616 11.125373 32 H 4.659520 4.741962 4.938845 4.949627 4.801452 33 H 4.002803 5.103252 6.036196 6.009010 5.072866 34 H 1.083589 2.134876 3.403676 3.888288 3.398264 35 H 3.400296 2.139974 1.090714 2.178400 3.380569 36 H 3.976418 4.902566 4.897610 3.943337 2.710533 37 H 7.398847 8.641051 9.320633 8.912474 7.740970 38 H 9.149062 10.313874 10.798513 10.227643 9.085067 39 H 11.223244 12.290626 12.613657 11.946861 10.883912 40 H 10.010654 10.772815 10.622233 9.713278 8.898230 41 H 7.581726 8.418062 8.358444 7.471146 6.548280 42 H 4.046818 4.993555 5.080279 4.178174 2.941452 43 H 4.386226 5.611720 6.095233 5.467750 4.175919 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423596 0.000000 24 C 3.522985 2.222103 1.406403 0.000000 25 C 4.800348 3.603183 2.553481 1.469182 0.000000 26 C 6.013473 4.724404 3.018531 2.505745 1.402001 27 C 7.213530 5.983497 4.403316 3.775118 2.421588 28 C 7.409129 6.328181 5.213437 4.260630 2.791671 29 C 6.470910 5.550028 4.968817 3.755114 2.422205 30 C 5.104739 4.165628 3.793549 2.476284 1.402947 31 C 8.789154 7.742401 6.617735 5.690403 4.221467 32 H 6.511122 7.732811 9.799174 9.935429 11.271427 33 H 4.622382 5.256553 6.611726 7.215739 8.663968 34 H 3.903222 4.657484 6.333867 6.673756 8.051367 35 H 6.078594 7.199727 9.345623 9.099377 10.168690 36 H 1.084736 2.090472 4.457925 3.863609 4.920842 37 H 4.838236 3.488231 1.082315 2.239079 2.936879 38 H 6.192283 4.836343 2.714487 2.745080 2.168209 39 H 8.148036 6.872675 5.059809 4.653289 3.406605 40 H 6.957603 6.196037 5.915506 4.625183 3.407877 41 H 4.479517 3.779920 4.067566 2.667074 2.150962 42 H 2.683264 3.843229 6.015472 5.831553 7.024074 43 H 2.806732 3.482449 5.160892 5.363812 6.682966 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410269 1.401783 0.000000 29 C 2.795716 2.432958 1.402684 0.000000 30 C 2.421265 2.794421 2.409362 1.385622 0.000000 31 C 3.716329 2.449705 1.429797 2.451316 3.716007 32 H 12.407239 13.653562 13.866315 12.866979 11.541404 33 H 9.507313 10.863477 11.428339 10.746082 9.374691 34 H 9.076239 10.361754 10.725384 9.882050 8.528209 35 H 11.447397 12.495066 12.398239 11.233951 10.063688 36 H 6.242327 7.316016 7.307270 6.222305 4.923390 37 H 2.881812 4.213541 5.257395 5.298074 4.309891 38 H 1.084861 2.131349 3.386701 3.880445 3.411868 39 H 2.149941 1.084820 2.159228 3.414644 3.879214 40 H 3.880692 3.414491 2.159901 1.085003 2.149907 41 H 3.400307 3.878943 3.396843 2.147324 1.084597 42 H 8.192864 9.348100 9.486813 8.503983 7.220867 43 H 7.648022 8.909104 9.306056 8.538342 7.215940 31 32 33 34 35 31 C 0.000000 32 H 15.222635 0.000000 33 H 12.848769 4.165266 0.000000 34 H 12.115688 4.939636 3.523083 0.000000 35 H 13.621147 5.502481 6.989996 4.269144 0.000000 36 H 8.624660 6.676381 5.406271 4.532108 5.892290 37 H 6.588624 10.655050 7.233071 7.091486 10.285661 38 H 4.579001 12.409867 9.226416 8.999387 11.728149 39 H 2.671580 14.539888 11.578035 11.186884 13.480602 40 H 2.673428 13.209961 11.383672 10.389952 11.345782 41 H 4.595580 10.794331 8.952470 7.955473 9.168070 42 H 10.810554 4.594051 3.830901 4.508059 6.113906 43 H 10.682786 5.155749 2.775703 4.419784 7.172170 36 37 38 39 40 36 H 0.000000 37 H 5.537697 0.000000 38 H 6.592361 2.217088 0.000000 39 H 8.315487 4.659685 2.455779 0.000000 40 H 6.552923 6.323334 4.965379 4.308436 0.000000 41 H 4.121966 4.793743 4.305636 4.963753 2.482467 42 H 2.687623 6.986831 8.338073 10.263606 8.870690 43 H 3.385385 5.981791 7.569198 9.708780 9.101606 41 42 43 41 H 0.000000 42 H 6.521181 0.000000 43 H 6.745759 1.784388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401091 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1347384598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0899747643 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000051 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2328 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2888 228. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000333 -0.000000061 -0.000000116 2 9 0.000000022 0.000001270 -0.000000078 3 9 0.000000741 0.000000220 0.000000663 4 8 -0.000000316 0.000000320 -0.000000175 5 1 -0.000000331 0.000000434 -0.000000380 6 7 -0.000000277 -0.000000035 -0.000000053 7 7 0.000000199 0.000000017 -0.000000062 8 7 -0.000000056 -0.000000080 0.000000042 9 7 0.000000078 -0.000000034 0.000000059 10 7 0.000000396 -0.000000748 0.000000244 11 6 -0.000000055 0.000000489 0.000000170 12 6 -0.000000421 -0.000000110 -0.000000336 13 6 -0.000000168 -0.000000227 -0.000000322 14 6 -0.000000208 -0.000000120 0.000000489 15 6 0.000000141 0.000000724 -0.000000094 16 6 0.000000063 0.000000806 -0.000000098 17 6 0.000000009 0.000000941 0.000000043 18 6 0.000000468 0.000001114 0.000000435 19 6 0.000000555 0.000000562 0.000000323 20 6 0.000000433 0.000000057 -0.000000043 21 6 0.000000166 -0.000000145 -0.000000381 22 6 -0.000000179 -0.000000289 -0.000000371 23 6 -0.000000666 -0.000000113 -0.000000342 24 6 -0.000000144 -0.000000514 0.000000188 25 6 -0.000000080 -0.000000384 0.000000085 26 6 -0.000000245 -0.000000519 -0.000000389 27 6 -0.000000220 -0.000000517 0.000000019 28 6 0.000000280 -0.000000669 0.000000045 29 6 0.000000262 -0.000000341 0.000000209 30 6 0.000000237 -0.000000520 0.000000027 31 6 -0.000000016 -0.000000699 0.000000246 32 1 0.000000136 0.000000222 0.000000055 33 1 -0.000000557 -0.000000045 -0.000000225 34 1 -0.000000336 0.000000709 -0.000000120 35 1 0.000000542 0.000001183 0.000000266 36 1 0.000000313 0.000000012 0.000000185 37 1 -0.000000681 -0.000000310 -0.000000463 38 1 -0.000000486 -0.000000545 -0.000000286 39 1 -0.000000323 -0.000000711 -0.000000175 40 1 0.000000580 -0.000000443 0.000000379 41 1 0.000000382 -0.000000241 0.000000235 42 1 0.000000213 -0.000000245 0.000000114 43 1 -0.000000119 -0.000000413 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000087 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 DE= -3.18D-11 DEPred=-4.20D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 1.24D-04 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00329 0.00539 0.00713 0.01126 Eigenvalues --- 0.01299 0.01450 0.01554 0.01571 0.01795 Eigenvalues --- 0.01814 0.01831 0.01901 0.02018 0.02062 Eigenvalues --- 0.02074 0.02123 0.02127 0.02128 0.02165 Eigenvalues --- 0.02165 0.02182 0.02196 0.02200 0.02232 Eigenvalues --- 0.02268 0.02364 0.02409 0.02455 0.02477 Eigenvalues --- 0.02545 0.03849 0.04559 0.05290 0.05474 Eigenvalues --- 0.05651 0.06460 0.06547 0.07175 0.07342 Eigenvalues --- 0.07850 0.08450 0.09168 0.11935 0.12794 Eigenvalues --- 0.15378 0.15556 0.15834 0.15908 0.15973 Eigenvalues --- 0.15997 0.16002 0.16006 0.16015 0.16080 Eigenvalues --- 0.16127 0.16664 0.19543 0.21075 0.22038 Eigenvalues --- 0.22944 0.23056 0.23310 0.23714 0.23904 Eigenvalues --- 0.24045 0.24306 0.24704 0.24754 0.24970 Eigenvalues --- 0.25056 0.25452 0.25773 0.25890 0.26235 Eigenvalues --- 0.26955 0.29364 0.32825 0.33908 0.34278 Eigenvalues --- 0.34479 0.34910 0.35004 0.35254 0.35293 Eigenvalues --- 0.35312 0.35383 0.35408 0.35574 0.35734 Eigenvalues --- 0.35835 0.36056 0.36352 0.37094 0.40157 Eigenvalues --- 0.40782 0.41103 0.41418 0.41636 0.42347 Eigenvalues --- 0.43546 0.44062 0.44624 0.45178 0.45500 Eigenvalues --- 0.45977 0.46532 0.46603 0.46902 0.48439 Eigenvalues --- 0.48874 0.51452 0.51906 0.52302 0.52987 Eigenvalues --- 0.53772 0.54393 0.55015 0.56660 0.57871 Eigenvalues --- 0.60026 0.66818 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.05445814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39328 0.60672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 -0.00000 -0.00000 0.00000 -0.00000 3.35881 R2 3.18136 -0.00000 -0.00000 0.00000 0.00000 3.18136 R3 2.55244 0.00000 -0.00000 0.00000 0.00000 2.55244 R4 2.60078 0.00000 -0.00000 0.00000 0.00000 2.60078 R5 1.82758 -0.00000 0.00000 -0.00000 -0.00000 1.82758 R6 2.66590 -0.00000 -0.00000 -0.00000 -0.00000 2.66590 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49564 -0.00000 0.00000 -0.00000 -0.00000 2.49564 R9 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 -0.00000 -0.00000 0.00000 -0.00000 2.54389 R12 2.71908 -0.00000 -0.00000 -0.00000 -0.00000 2.71908 R13 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R14 2.52619 0.00000 -0.00000 0.00000 0.00000 2.52619 R15 2.19764 0.00000 -0.00000 0.00000 0.00000 2.19764 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92931 -0.00000 -0.00000 0.00000 -0.00000 2.92931 R19 2.05533 0.00000 0.00000 -0.00000 0.00000 2.05533 R20 2.06435 0.00000 0.00000 -0.00000 0.00000 2.06436 R21 2.94802 0.00000 -0.00000 0.00000 0.00000 2.94802 R22 2.79042 -0.00000 0.00000 -0.00000 -0.00000 2.79042 R23 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62390 -0.00000 0.00000 -0.00000 0.00000 2.62390 R26 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 R27 2.64131 -0.00000 -0.00000 0.00000 -0.00000 2.64131 R28 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R29 2.06115 0.00000 0.00000 -0.00000 0.00000 2.06115 R30 2.58885 -0.00000 0.00000 -0.00000 0.00000 2.58885 R31 2.60940 0.00000 -0.00000 0.00000 0.00000 2.60940 R32 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R33 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 -0.00000 -0.00000 0.00000 0.00000 2.04528 R35 2.77635 0.00000 -0.00000 0.00000 -0.00000 2.77635 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65119 -0.00000 -0.00000 0.00000 -0.00000 2.65119 R38 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R39 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R40 2.64899 -0.00000 -0.00000 0.00000 -0.00000 2.64899 R41 2.05001 0.00000 0.00000 -0.00000 0.00000 2.05001 R42 2.65069 0.00000 -0.00000 0.00000 0.00000 2.65069 R43 2.70192 0.00000 0.00000 -0.00000 0.00000 2.70192 R44 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04959 0.00000 0.00000 -0.00000 0.00000 2.04959 A1 1.55082 0.00000 0.00000 -0.00000 0.00000 1.55082 A2 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A3 1.78724 0.00000 -0.00000 0.00000 0.00000 1.78724 A4 1.78476 -0.00000 -0.00000 0.00000 -0.00000 1.78476 A5 1.91696 0.00000 0.00000 -0.00000 0.00000 1.91696 A6 2.11062 0.00000 -0.00000 0.00000 -0.00000 2.11062 A7 2.24785 -0.00000 -0.00000 0.00000 -0.00000 2.24785 A8 1.95541 0.00000 0.00000 -0.00000 -0.00000 1.95541 A9 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.15097 -0.00000 -0.00000 0.00000 -0.00000 2.15097 A11 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A12 1.92479 -0.00000 -0.00000 0.00000 -0.00000 1.92479 A13 2.21988 0.00000 -0.00000 0.00000 0.00000 2.21988 A14 2.13851 -0.00000 0.00000 -0.00000 -0.00000 2.13851 A15 1.92922 -0.00000 -0.00000 0.00000 -0.00000 1.92922 A16 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A17 1.91695 0.00000 -0.00000 0.00000 0.00000 1.91695 A18 1.92906 0.00000 -0.00000 0.00000 0.00000 1.92906 A19 1.89008 0.00000 0.00000 -0.00000 0.00000 1.89008 A20 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A21 1.82795 0.00000 0.00000 -0.00000 0.00000 1.82795 A22 1.95627 0.00000 -0.00000 0.00000 0.00000 1.95627 A23 1.95940 -0.00000 0.00000 -0.00000 -0.00000 1.95940 A24 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A25 1.93800 0.00000 -0.00000 0.00000 0.00000 1.93800 A26 1.87622 0.00000 0.00000 -0.00000 0.00000 1.87622 A27 2.08501 0.00000 0.00000 -0.00000 0.00000 2.08501 A28 2.12813 -0.00000 -0.00000 0.00000 -0.00000 2.12813 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.07183 0.00000 -0.00000 0.00000 0.00000 2.07183 A31 2.13404 -0.00000 0.00000 0.00000 0.00000 2.13404 A32 2.07569 0.00000 0.00000 -0.00000 -0.00000 2.07569 A33 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 A34 2.09047 0.00000 -0.00000 0.00000 0.00000 2.09047 A35 2.12682 -0.00000 0.00000 -0.00000 -0.00000 2.12682 A36 2.07858 0.00000 -0.00000 0.00000 0.00000 2.07858 A37 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A38 2.14255 0.00000 -0.00000 0.00000 0.00000 2.14255 A39 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A40 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A41 2.08890 0.00000 0.00000 -0.00000 0.00000 2.08891 A42 2.14599 -0.00000 -0.00000 0.00000 -0.00000 2.14599 A43 2.22091 0.00000 0.00000 0.00000 0.00000 2.22091 A44 2.04748 -0.00000 0.00000 -0.00000 0.00000 2.04748 A45 2.01476 -0.00000 -0.00000 0.00000 -0.00000 2.01476 A46 1.96837 -0.00000 0.00000 -0.00000 -0.00000 1.96837 A47 2.19499 0.00000 -0.00000 0.00000 0.00000 2.19499 A48 2.11836 0.00000 0.00000 -0.00000 -0.00000 2.11836 A49 1.95217 0.00000 -0.00000 0.00000 -0.00000 1.95217 A50 2.10115 -0.00000 0.00000 -0.00000 0.00000 2.10115 A51 2.22978 0.00000 -0.00000 0.00000 -0.00000 2.22978 A52 1.99792 -0.00000 0.00000 0.00000 0.00000 1.99792 A53 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09955 A54 2.18565 0.00000 0.00000 -0.00000 -0.00000 2.18565 A55 2.12120 0.00000 -0.00000 0.00000 -0.00000 2.12119 A56 2.07879 -0.00000 0.00000 -0.00000 0.00000 2.07879 A57 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A58 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A59 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A60 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-3.12124 D41 1.93254 -0.00000 0.00000 -0.00000 0.00000 1.93254 D42 -1.10356 -0.00000 0.00000 -0.00000 0.00000 -1.10356 D43 -2.24631 -0.00000 0.00000 -0.00000 0.00000 -2.24631 D44 1.00077 0.00000 0.00000 0.00000 0.00000 1.00077 D45 0.14583 0.00000 0.00001 -0.00001 -0.00000 0.14582 D46 -3.00521 0.00000 0.00000 -0.00001 -0.00000 -3.00521 D47 -1.89390 -0.00000 0.00001 -0.00001 -0.00000 -1.89390 D48 1.23825 -0.00000 0.00000 -0.00001 -0.00000 1.23825 D49 2.30509 0.00000 0.00001 -0.00001 -0.00000 2.30509 D50 -0.84594 0.00000 0.00000 -0.00001 -0.00000 -0.84594 D51 -3.06603 0.00000 -0.00000 0.00000 -0.00000 -3.06603 D52 0.01369 0.00000 -0.00000 0.00000 0.00000 0.01369 D53 -0.02614 -0.00000 -0.00000 0.00000 -0.00000 -0.02614 D54 3.05358 0.00000 -0.00000 0.00000 0.00000 3.05358 D55 0.01714 -0.00000 -0.00000 0.00000 -0.00000 0.01714 D56 3.10851 0.00000 0.00001 -0.00001 0.00000 3.10851 D57 -3.02011 -0.00000 -0.00000 0.00000 -0.00000 -3.02011 D58 0.07127 0.00000 0.00001 -0.00001 0.00000 0.07127 D59 3.13617 -0.00000 -0.00000 0.00000 -0.00000 3.13617 D60 -0.04765 0.00000 -0.00000 0.00000 -0.00000 -0.04765 D61 0.05435 -0.00000 -0.00000 0.00000 -0.00000 0.05435 D62 -3.12947 -0.00000 -0.00000 0.00000 -0.00000 -3.12947 D63 -3.10514 0.00000 0.00000 -0.00000 0.00000 -3.10514 D64 0.07810 0.00000 0.00000 -0.00000 0.00000 0.07810 D65 0.07928 0.00000 0.00000 -0.00000 0.00000 0.07928 D66 -3.02067 -0.00000 0.00000 -0.00000 -0.00000 -3.02067 D67 -0.03480 -0.00000 0.00000 -0.00000 0.00000 -0.03480 D68 3.06311 0.00000 0.00000 -0.00000 0.00000 3.06311 D69 3.05006 0.00000 0.00000 -0.00000 0.00000 3.05006 D70 -0.04017 -0.00000 -0.00001 0.00000 -0.00000 -0.04017 D71 0.06166 0.00000 0.00000 0.00000 0.00000 0.06166 D72 3.14066 -0.00000 -0.00000 0.00000 -0.00000 3.14066 D73 -3.07065 0.00000 0.00000 -0.00000 0.00000 -3.07065 D74 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D75 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D76 3.13516 0.00000 -0.00000 -0.00000 -0.00000 3.13516 D77 -3.12269 0.00000 0.00000 0.00000 0.00000 -3.12269 D78 0.00698 -0.00000 -0.00000 0.00000 0.00000 0.00698 D79 -3.01432 0.00000 0.00003 0.00000 0.00004 -3.01428 D80 0.12460 0.00000 0.00003 0.00000 0.00004 0.12464 D81 0.13984 0.00000 0.00004 0.00000 0.00004 0.13988 D82 -3.00443 0.00000 0.00004 0.00000 0.00004 -3.00439 D83 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D84 0.01107 0.00000 0.00000 0.00000 0.00000 0.01108 D85 0.00347 0.00000 -0.00000 0.00000 0.00000 0.00347 D86 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12783 D87 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D88 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D89 -0.00325 -0.00000 -0.00000 -0.00000 -0.00000 -0.00325 D90 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D91 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D92 -3.13952 0.00000 0.00000 -0.00000 0.00000 -3.13952 D93 3.13012 -0.00000 -0.00000 -0.00000 -0.00000 3.13012 D94 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D95 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D96 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D97 3.13721 -0.00000 -0.00000 -0.00000 -0.00000 3.13720 D98 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D99 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D100 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D101 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D102 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D103 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.828391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180440 5.338168 7.760458 2 9 0 -0.063503 7.397932 1.230977 3 9 0 2.938320 10.139870 4.857245 4 8 0 2.663962 5.910689 5.075116 5 1 0 1.715993 5.731226 5.008323 6 7 0 4.867713 6.189833 1.583763 7 7 0 4.824663 8.209075 2.604184 8 7 0 4.672597 7.215068 3.507201 9 7 0 1.848552 7.718614 8.777532 10 7 0 -0.029270 9.145149 16.000729 11 6 0 4.941012 7.542511 1.470456 12 6 0 4.689794 6.023166 2.881701 13 6 0 4.373705 7.506228 4.884246 14 6 0 2.863075 7.304256 5.167257 15 6 0 2.032187 8.087059 4.104001 16 6 0 1.298473 7.379737 3.148425 17 6 0 0.638300 8.089919 2.154556 18 6 0 0.642912 9.487187 2.119258 19 6 0 1.402612 10.182104 3.046658 20 6 0 2.093675 9.476887 3.996337 21 6 0 2.496986 7.835107 6.495643 22 6 0 2.162852 7.110114 7.622336 23 6 0 1.773276 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764928 25 6 0 1.282701 7.313252 11.110458 26 6 0 1.203809 6.432587 12.198489 27 6 0 0.865465 6.899594 13.459689 28 6 0 0.602393 8.263862 13.645600 29 6 0 0.681062 9.154460 12.564782 30 6 0 1.019748 8.676975 11.308898 31 6 0 0.254086 8.749669 14.944443 32 1 0 5.092429 8.051180 0.528090 33 1 0 4.570513 5.088872 3.409371 34 1 0 1.273322 6.296727 3.123526 35 1 0 0.011991 9.984566 1.381552 36 1 0 2.493634 8.913003 6.617227 37 1 0 1.635855 4.616030 10.003424 38 1 0 1.414746 5.375673 12.074552 39 1 0 0.806947 6.216510 14.300407 40 1 0 0.476032 10.209188 12.715595 41 1 0 1.083190 9.355375 10.465038 42 1 0 4.663207 8.536908 5.076182 43 1 0 4.937429 6.834694 5.535873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205001 0.000000 3 F 5.662099 5.447843 0.000000 4 O 2.787945 4.942506 4.243668 0.000000 5 H 2.818590 4.495872 4.577451 0.967116 0.000000 6 N 6.789575 5.089288 5.480970 4.138114 4.676673 7 N 6.466930 5.141772 3.516041 4.007083 4.645799 8 N 5.274826 5.257878 3.658525 2.862582 3.632721 9 N 2.609811 7.791616 4.734841 4.200163 4.263123 10 N 9.342269 14.872778 11.574683 11.708298 11.641898 11 C 7.214153 5.012326 4.714593 4.565235 5.118398 12 C 5.528865 5.216196 4.890571 2.987928 3.667594 13 C 4.217048 5.748645 2.999522 2.346358 3.198353 14 C 3.325084 4.905908 2.853502 1.410733 1.953326 15 C 4.576905 3.622303 2.366958 2.465521 2.543173 16 C 5.120227 2.352003 3.636963 2.781151 2.520146 17 C 6.432454 1.350694 4.098404 4.169175 3.856014 18 C 7.169484 2.377615 3.632006 5.060937 4.858544 19 C 6.803576 3.632878 2.374533 4.893939 4.874080 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870599 2.862002 2.397742 2.692283 22 C 1.777408 6.774140 4.174506 2.859731 2.988993 23 C 1.683503 8.573713 6.591641 4.422020 4.384915 24 C 2.564108 8.719659 6.053876 4.890271 4.885284 25 C 3.991165 9.971138 7.059286 6.348262 6.318750 26 C 4.674150 11.082613 8.405138 7.290190 7.242426 27 C 6.053796 12.274067 9.423278 8.632126 8.574035 28 C 6.759055 12.462589 9.284996 9.123634 9.069560 29 C 6.316150 11.493255 8.091500 8.399349 8.360006 30 C 5.008618 10.216353 6.888019 7.015398 6.989952 31 C 8.182837 13.783585 10.530400 10.548504 10.486880 32 H 8.255135 5.244465 5.267294 5.581630 6.070831 33 H 4.970568 5.617051 5.502088 2.661770 3.334298 34 H 4.821082 2.565443 4.532963 2.427263 2.016980 35 H 8.184231 2.592113 4.546204 6.105067 5.843629 36 H 3.766233 6.151917 2.191001 3.379498 3.649247 37 H 2.418461 9.358559 7.661095 5.198208 5.118702 38 H 4.381678 11.129146 8.781138 7.130140 7.081579 39 H 6.740096 13.151557 10.445517 9.415308 9.349047 40 H 7.154385 11.835992 8.235370 9.035544 8.999538 41 H 4.965548 9.508647 5.958547 6.589079 6.581082 42 H 4.858128 6.198763 2.364880 3.300607 4.069708 43 H 3.845693 6.622589 3.921882 2.496945 3.445809 6 7 8 9 10 6 N 0.000000 7 N 2.262841 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950020 6.870808 6.000431 0.000000 10 N 15.510101 14.279506 13.487809 7.598407 0.000000 11 C 1.359393 1.320297 2.080287 7.936477 15.440238 12 C 1.320635 2.207578 1.346171 6.760771 14.287240 13 C 3.587496 2.428176 1.438875 4.645340 12.068490 14 C 4.254638 3.351995 2.457257 3.772934 11.363039 15 C 4.241613 3.172107 2.843995 4.691627 12.120284 16 C 4.074741 3.663061 3.397138 5.666063 13.040755 17 C 4.671624 4.212125 4.344026 6.742876 13.902361 18 C 5.385931 4.399520 4.829832 6.993857 13.901944 19 C 5.484999 3.974803 4.439392 6.253844 13.074154 20 C 4.931585 3.317188 3.464956 5.100140 12.195178 21 C 5.696827 4.549877 3.748135 2.375090 9.921937 22 C 6.680386 5.785741 4.821221 1.342957 8.896304 23 C 8.422659 7.916992 6.777308 2.307096 7.766853 24 C 8.819729 7.956021 6.964638 1.336803 6.853331 25 C 10.240718 9.257683 8.325296 2.434554 5.384409 26 C 11.231898 10.407554 9.390594 3.711133 4.830683 27 C 12.552266 11.628929 10.660478 4.853849 3.507128 28 C 12.960805 11.821313 10.975139 5.054533 2.592739 29 C 12.120225 10.829437 10.086296 4.215205 3.508616 30 C 10.750393 9.511485 8.737674 2.830757 4.830415 31 C 14.364752 13.170588 12.356729 6.452611 1.162942 32 H 2.151640 2.099237 3.122570 8.870548 16.334966 33 H 2.152508 3.232427 2.130892 6.568238 14.005487 34 H 3.911770 4.066794 3.541981 5.858364 13.252645 35 H 6.165949 5.273426 5.823209 7.950347 14.643314 36 H 6.195778 4.694009 4.159702 2.551394 9.719519 37 H 9.154914 8.821974 7.627432 3.342765 7.697612 38 H 11.074408 10.456748 9.348608 4.067912 5.631074 39 H 13.349291 12.526531 11.507982 5.817509 3.488163 40 H 12.623777 11.187120 10.553219 4.857480 3.489931 41 H 10.159740 8.780982 8.116419 2.472336 5.650277 42 H 4.212787 2.498863 2.051597 4.721427 11.905252 43 H 4.004982 3.239820 2.080944 4.564080 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088811 0.000000 13 C 3.460796 2.511886 0.000000 14 C 4.247461 3.194035 1.550127 0.000000 15 C 3.961484 3.580021 2.535519 1.560022 0.000000 16 C 4.013746 3.662306 3.533571 2.555261 1.397056 17 C 4.391011 4.605954 4.663170 3.826651 2.396510 18 C 4.761971 5.381266 5.048582 4.357134 2.798151 19 C 4.687444 5.303729 4.400504 3.861593 2.429723 20 C 4.269568 4.462111 3.141722 2.585219 1.395347 21 C 5.595657 4.599143 2.495363 1.476629 2.449382 22 C 6.763931 5.480923 3.541457 2.560355 3.653790 23 C 8.768797 7.148254 5.574847 4.718505 5.890023 24 C 8.955313 7.573817 5.634294 4.780425 5.809531 25 C 10.313362 8.999170 6.953939 6.149740 7.088791 26 C 11.414434 9.956016 8.043575 7.276757 8.303266 27 C 12.679319 11.282174 9.285149 8.539240 9.502643 28 C 12.945196 11.729838 9.568602 8.826881 9.649751 29 C 11.992899 10.937870 8.680031 7.931445 8.634217 30 C 10.651678 9.567109 7.341378 6.557588 7.299560 31 C 14.316872 13.138458 10.941891 10.222006 11.005266 32 H 1.081538 3.132800 4.448553 5.200941 4.706751 33 H 3.149128 1.079616 2.838590 3.303548 3.989327 34 H 4.211480 3.435927 3.765024 2.778357 2.177727 35 H 5.501526 6.310704 6.118462 5.444659 3.885029 36 H 5.861497 5.208496 2.918374 2.197035 2.685409 37 H 9.607283 7.875628 6.484987 5.667551 6.856261 38 H 11.383171 9.780271 8.061961 7.316271 8.441714 39 H 13.544608 12.062368 10.151317 9.424716 10.438720 40 H 12.389525 11.488430 9.155756 8.432912 9.004699 41 H 9.953480 9.034280 6.737365 5.953281 6.555304 42 H 3.750634 3.336967 1.087636 2.183621 2.840734 43 H 4.126576 2.786491 1.092410 2.158543 3.472623 16 17 18 19 20 16 C 0.000000 17 C 1.388510 0.000000 18 C 2.435219 1.397722 0.000000 19 C 2.806147 2.399428 1.385686 0.000000 20 C 2.397778 2.726527 2.372393 1.369959 0.000000 21 C 3.584364 4.729131 5.031869 4.312951 3.017388 22 C 4.564617 5.760286 6.184219 5.563445 4.330620 23 C 6.533944 7.766882 8.368445 7.893244 6.709307 24 C 6.646972 7.776487 8.151181 7.506293 6.358055 25 C 7.962327 9.012583 9.272379 8.559764 7.479954 26 C 9.099985 10.195447 10.546852 9.892139 8.794028 27 C 10.331515 11.369895 11.634026 10.931359 9.884633 28 C 10.557315 11.492417 11.591149 10.800814 9.838884 29 C 9.602012 10.464601 10.450892 9.600593 8.690091 30 C 8.267637 9.181073 9.232981 8.406938 7.434159 31 C 11.921137 12.812653 12.852256 12.038616 11.125374 32 H 4.659515 4.741957 4.938839 4.949623 4.801448 33 H 4.002799 5.103248 6.036192 6.009007 5.072862 34 H 1.083589 2.134876 3.403676 3.888288 3.398264 35 H 3.400296 2.139974 1.090714 2.178400 3.380569 36 H 3.976418 4.902566 4.897610 3.943337 2.710534 37 H 7.398846 8.641050 9.320632 8.912473 7.740970 38 H 9.149074 10.313890 10.798526 10.227649 9.085068 39 H 11.223253 12.290638 12.613669 11.946867 10.883914 40 H 10.010641 10.772797 10.622217 9.713270 8.898229 41 H 7.581710 8.418041 8.358425 7.471136 6.548277 42 H 4.046817 4.993553 5.080277 4.178172 2.941449 43 H 4.386226 5.611720 6.095232 5.467748 4.175918 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423597 0.000000 24 C 3.522985 2.222104 1.406403 0.000000 25 C 4.800348 3.603183 2.553481 1.469182 0.000000 26 C 6.013470 4.724403 3.018531 2.505745 1.402001 27 C 7.213528 5.983496 4.403317 3.775117 2.421587 28 C 7.409130 6.328181 5.213435 4.260629 2.791670 29 C 6.470914 5.550030 4.968814 3.755114 2.422205 30 C 5.104742 4.165630 3.793546 2.476284 1.402947 31 C 8.789155 7.742401 6.617734 5.690402 4.221467 32 H 6.511121 7.732810 9.799174 9.935428 11.271427 33 H 4.622379 5.256550 6.611725 7.215737 8.663966 34 H 3.903222 4.657484 6.333867 6.673756 8.051366 35 H 6.078594 7.199727 9.345622 9.099376 10.168689 36 H 1.084736 2.090472 4.457925 3.863609 4.920842 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192277 4.836339 2.714490 2.745078 2.168208 39 H 8.148032 6.872673 5.059810 4.653289 3.406605 40 H 6.957608 6.196039 5.915503 4.625183 3.407877 41 H 4.479523 3.779924 4.067563 2.667074 2.150962 42 H 2.683264 3.843230 6.015474 5.831555 7.024076 43 H 2.806732 3.482450 5.160895 5.363813 6.682967 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410269 1.401783 0.000000 29 C 2.795716 2.432958 1.402684 0.000000 30 C 2.421265 2.794421 2.409362 1.385622 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407232 13.653557 13.866316 12.866986 11.541410 33 H 9.507305 10.863470 11.428338 10.746087 9.374696 34 H 9.076246 10.361760 10.725382 9.882041 8.528199 35 H 11.447407 12.495074 12.398237 11.233938 10.063675 36 H 6.242323 7.316013 7.307271 6.222310 4.923396 37 H 2.881815 4.213542 5.257392 5.298069 4.309886 38 H 1.084861 2.131349 3.386701 3.880445 3.411868 39 H 2.149941 1.084820 2.159228 3.414644 3.879214 40 H 3.880692 3.414491 2.159901 1.085003 2.149907 41 H 3.400307 3.878943 3.396843 2.147324 1.084597 42 H 8.192854 9.348093 9.486817 8.503998 7.220883 43 H 7.648010 8.909095 9.306059 8.538357 7.215957 31 32 33 34 35 31 C 0.000000 32 H 15.222637 0.000000 33 H 12.848768 4.165267 0.000000 34 H 12.115686 4.939633 3.523079 0.000000 35 H 13.621145 5.502475 6.989992 4.269144 0.000000 36 H 8.624661 6.676380 5.406268 4.532108 5.892291 37 H 6.588621 10.655051 7.233071 7.091485 10.285659 38 H 4.579002 12.409854 9.226401 8.999401 11.728166 39 H 2.671580 14.539879 11.578024 11.186894 13.480617 40 H 2.673429 13.209973 11.383681 10.389937 11.345762 41 H 4.595581 10.794343 8.952480 7.955455 9.168046 42 H 10.810559 4.594051 3.830900 4.508059 6.113904 43 H 10.682791 5.155749 2.775704 4.419786 7.172170 36 37 38 39 40 36 H 0.000000 37 H 5.537697 0.000000 38 H 6.592352 2.217097 0.000000 39 H 8.315482 4.659687 2.455780 0.000000 40 H 6.552931 6.323328 4.965379 4.308436 0.000000 41 H 4.121977 4.793737 4.305636 4.963753 2.482467 42 H 2.687622 6.986835 8.338051 10.263592 8.870715 43 H 3.385384 5.981795 7.569172 9.708764 9.101630 41 42 43 41 H 0.000000 42 H 6.521210 0.000000 43 H 6.745788 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401094 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1349663525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0902026226 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.000031 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 369. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000436 -0.000000110 -0.000000190 2 9 0.000000010 0.000001292 -0.000000031 3 9 0.000000735 0.000000232 0.000000583 4 8 -0.000000357 0.000000252 -0.000000227 5 1 -0.000000373 0.000000385 -0.000000300 6 7 -0.000000300 -0.000000010 -0.000000103 7 7 0.000000163 -0.000000001 -0.000000001 8 7 -0.000000071 -0.000000058 0.000000034 9 7 0.000000059 -0.000000098 0.000000010 10 7 0.000000340 -0.000000764 0.000000219 11 6 0.000000012 0.000000365 0.000000144 12 6 -0.000000361 -0.000000067 -0.000000364 13 6 -0.000000051 -0.000000212 -0.000000213 14 6 -0.000000099 -0.000000061 0.000000346 15 6 0.000000132 0.000000625 -0.000000039 16 6 0.000000014 0.000000759 -0.000000098 17 6 0.000000051 0.000000933 0.000000015 18 6 0.000000466 0.000001086 0.000000368 19 6 0.000000591 0.000000614 0.000000325 20 6 0.000000301 0.000000167 0.000000056 21 6 0.000000102 -0.000000074 -0.000000211 22 6 -0.000000137 -0.000000202 -0.000000183 23 6 -0.000000561 -0.000000128 -0.000000318 24 6 -0.000000164 -0.000000474 0.000000073 25 6 -0.000000082 -0.000000400 0.000000016 26 6 -0.000000243 -0.000000490 -0.000000303 27 6 -0.000000213 -0.000000576 -0.000000049 28 6 0.000000195 -0.000000635 0.000000056 29 6 0.000000303 -0.000000383 0.000000183 30 6 0.000000221 -0.000000436 0.000000098 31 6 0.000000130 -0.000000679 0.000000235 32 1 0.000000131 0.000000218 0.000000061 33 1 -0.000000554 -0.000000032 -0.000000273 34 1 -0.000000308 0.000000713 -0.000000138 35 1 0.000000548 0.000001200 0.000000288 36 1 0.000000295 -0.000000009 0.000000176 37 1 -0.000000670 -0.000000293 -0.000000461 38 1 -0.000000512 -0.000000565 -0.000000289 39 1 -0.000000333 -0.000000720 -0.000000184 40 1 0.000000569 -0.000000433 0.000000372 41 1 0.000000385 -0.000000245 0.000000238 42 1 0.000000204 -0.000000276 0.000000125 43 1 -0.000000130 -0.000000409 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000049 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 DE= -3.50D-11 DEPred=-9.83D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 7.69D-05 DXMaxT set to 3.87D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00349 0.00540 0.00697 0.01123 Eigenvalues --- 0.01298 0.01449 0.01559 0.01575 0.01795 Eigenvalues --- 0.01816 0.01832 0.01889 0.02018 0.02062 Eigenvalues --- 0.02075 0.02123 0.02127 0.02129 0.02165 Eigenvalues --- 0.02166 0.02181 0.02196 0.02200 0.02236 Eigenvalues --- 0.02269 0.02367 0.02410 0.02455 0.02473 Eigenvalues --- 0.02547 0.03853 0.04566 0.05298 0.05481 Eigenvalues --- 0.05665 0.06463 0.06566 0.07185 0.07335 Eigenvalues --- 0.07873 0.08450 0.09174 0.11908 0.12795 Eigenvalues --- 0.15339 0.15538 0.15830 0.15910 0.15972 Eigenvalues --- 0.15997 0.16002 0.16006 0.16016 0.16080 Eigenvalues --- 0.16130 0.16660 0.19440 0.21110 0.22034 Eigenvalues --- 0.22943 0.23055 0.23346 0.23711 0.23887 Eigenvalues --- 0.24044 0.24258 0.24708 0.24756 0.24963 Eigenvalues --- 0.25061 0.25454 0.25759 0.25888 0.26217 Eigenvalues --- 0.26969 0.29409 0.32778 0.33880 0.34310 Eigenvalues --- 0.34483 0.34910 0.35012 0.35254 0.35294 Eigenvalues --- 0.35313 0.35382 0.35411 0.35575 0.35736 Eigenvalues --- 0.35834 0.36044 0.36367 0.37041 0.40179 Eigenvalues --- 0.40824 0.41100 0.41389 0.41632 0.42349 Eigenvalues --- 0.43572 0.44044 0.44626 0.45122 0.45477 Eigenvalues --- 0.45965 0.46539 0.46600 0.46900 0.48455 Eigenvalues --- 0.48865 0.51450 0.51922 0.52303 0.52966 Eigenvalues --- 0.53736 0.54438 0.55030 0.56676 0.57730 Eigenvalues --- 0.60024 0.66977 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.71524655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.03970168D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 -0.00000 0.00000 -0.00000 -0.00000 3.35881 R2 3.18136 -0.00000 0.00000 -0.00000 -0.00000 3.18136 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.60078 0.00000 0.00000 0.00000 0.00000 2.60079 R5 1.82758 -0.00000 0.00000 -0.00000 -0.00000 1.82758 R6 2.66590 -0.00000 0.00000 -0.00000 -0.00000 2.66590 R7 2.56888 0.00000 0.00000 0.00000 0.00000 2.56888 R8 2.49564 -0.00000 0.00000 -0.00000 -0.00000 2.49564 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R12 2.71908 -0.00000 0.00000 -0.00000 -0.00000 2.71908 R13 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R14 2.52619 0.00000 0.00000 0.00000 0.00000 2.52619 R15 2.19764 0.00000 0.00000 0.00000 0.00000 2.19764 R16 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92931 -0.00000 0.00000 -0.00000 -0.00000 2.92931 R19 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R20 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R21 2.94802 0.00000 0.00000 0.00000 0.00000 2.94802 R22 2.79042 -0.00000 0.00000 -0.00000 -0.00000 2.79042 R23 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62390 -0.00000 0.00000 -0.00000 -0.00000 2.62390 R26 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R27 2.64131 0.00000 0.00000 0.00000 0.00000 2.64131 R28 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R29 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R30 2.58885 -0.00000 0.00000 -0.00000 -0.00000 2.58885 R31 2.60940 0.00000 0.00000 0.00000 0.00000 2.60940 R32 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R33 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 -0.00000 0.00000 -0.00000 -0.00000 2.04528 R35 2.77635 0.00000 0.00000 0.00000 0.00000 2.77635 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R39 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R40 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R41 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55082 0.00000 0.00000 0.00000 0.00000 1.55082 A2 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A3 1.78724 -0.00000 0.00000 -0.00000 -0.00000 1.78724 A4 1.78476 -0.00000 0.00000 -0.00000 -0.00000 1.78476 A5 1.91696 0.00000 0.00000 0.00000 0.00000 1.91696 A6 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A7 2.24785 -0.00000 0.00000 -0.00000 -0.00000 2.24785 A8 1.95541 0.00000 0.00000 0.00000 0.00000 1.95541 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A11 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A12 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A13 2.21988 0.00000 0.00000 0.00000 0.00000 2.21988 A14 2.13851 -0.00000 0.00000 -0.00000 -0.00000 2.13851 A15 1.92922 -0.00000 0.00000 -0.00000 -0.00000 1.92922 A16 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A17 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A18 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A19 1.89008 0.00000 0.00000 -0.00000 -0.00000 1.89008 A20 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A21 1.82795 0.00000 0.00000 0.00000 0.00000 1.82795 A22 1.95627 0.00000 0.00000 0.00000 0.00000 1.95627 A23 1.95940 -0.00000 0.00000 0.00000 0.00000 1.95940 A24 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A25 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A26 1.87622 0.00000 0.00000 0.00000 0.00000 1.87622 A27 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A28 2.12813 -0.00000 0.00000 -0.00000 -0.00000 2.12813 A29 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A31 2.13404 -0.00000 0.00000 -0.00000 -0.00000 2.13404 A32 2.07569 0.00000 0.00000 0.00000 0.00000 2.07569 A33 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A34 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A35 2.12682 -0.00000 0.00000 -0.00000 -0.00000 2.12682 A36 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A37 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A38 2.14255 0.00000 0.00000 0.00000 0.00000 2.14255 A39 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A40 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A41 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A42 2.14599 -0.00000 0.00000 -0.00000 -0.00000 2.14599 A43 2.22091 0.00000 0.00000 0.00000 0.00000 2.22091 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01476 -0.00000 0.00000 0.00000 0.00000 2.01476 A46 1.96837 -0.00000 0.00000 -0.00000 -0.00000 1.96837 A47 2.19499 0.00000 0.00000 0.00000 0.00000 2.19499 A48 2.11836 0.00000 0.00000 -0.00000 -0.00000 2.11836 A49 1.95217 0.00000 0.00000 0.00000 0.00000 1.95217 A50 2.10115 -0.00000 0.00000 -0.00000 -0.00000 2.10115 A51 2.22978 -0.00000 0.00000 0.00000 0.00000 2.22978 A52 1.99792 -0.00000 0.00000 -0.00000 -0.00000 1.99792 A53 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A54 2.18565 0.00000 0.00000 0.00000 0.00000 2.18565 A55 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A56 2.07879 -0.00000 0.00000 -0.00000 -0.00000 2.07879 A57 2.08320 0.00000 0.00000 -0.00000 -0.00000 2.08320 A58 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A59 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A60 2.07078 -0.00000 0.00000 -0.00000 -0.00000 2.07078 A61 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A62 2.10124 0.00000 0.00000 -0.00000 -0.00000 2.10124 A63 2.09430 -0.00000 0.00000 -0.00000 -0.00000 2.09430 A64 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A65 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A66 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A67 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10480 0.00000 0.00000 0.00000 0.00000 2.10480 A71 2.07943 -0.00000 0.00000 -0.00000 -0.00000 2.07943 A72 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A73 3.14191 -0.00000 0.00000 -0.00000 -0.00000 3.14191 A74 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D2 3.07542 0.00000 0.00000 0.00000 0.00000 3.07542 D3 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D4 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88305 0.00000 0.00000 0.00000 0.00000 -2.88304 D6 -0.81833 -0.00000 0.00000 0.00000 0.00000 -0.81832 D7 1.29556 0.00000 0.00000 0.00000 0.00000 1.29557 D8 0.00332 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10514 D64 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D65 0.07928 -0.00000 0.00000 -0.00000 -0.00000 0.07928 D66 -3.02067 -0.00000 0.00000 -0.00000 -0.00000 -3.02067 D67 -0.03480 -0.00000 0.00000 -0.00000 -0.00000 -0.03480 D68 3.06311 0.00000 0.00000 0.00000 0.00000 3.06311 D69 3.05006 0.00000 0.00000 0.00000 0.00000 3.05006 D70 -0.04017 0.00000 0.00000 0.00000 0.00000 -0.04017 D71 0.06166 0.00000 0.00000 -0.00000 -0.00000 0.06166 D72 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D73 -3.07065 0.00000 0.00000 -0.00000 -0.00000 -3.07065 D74 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D75 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D76 3.13516 0.00000 0.00000 0.00000 0.00000 3.13516 D77 -3.12269 0.00000 0.00000 -0.00000 -0.00000 -3.12269 D78 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D79 -3.01428 -0.00000 0.00000 -0.00001 -0.00001 -3.01429 D80 0.12464 -0.00000 0.00000 -0.00001 -0.00001 0.12463 D81 0.13988 0.00000 0.00000 -0.00001 -0.00001 0.13987 D82 -3.00439 0.00000 0.00000 -0.00001 -0.00001 -3.00440 D83 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D84 0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D85 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D86 -3.12783 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D87 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D88 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D89 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D90 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D91 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D92 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D93 3.13012 -0.00000 0.00000 0.00000 0.00000 3.13012 D94 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D95 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D96 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D97 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D98 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D99 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D100 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D101 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D102 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D103 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.568529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180443 5.338168 7.760459 2 9 0 -0.063501 7.397926 1.230977 3 9 0 2.938317 10.139871 4.857245 4 8 0 2.663967 5.910689 5.075117 5 1 0 1.715998 5.731224 5.008322 6 7 0 4.867711 6.189835 1.583763 7 7 0 4.824661 8.209078 2.604183 8 7 0 4.672597 7.215071 3.507200 9 7 0 1.848554 7.718614 8.777532 10 7 0 -0.029270 9.145149 16.000729 11 6 0 4.941009 7.542513 1.470455 12 6 0 4.689794 6.023169 2.881701 13 6 0 4.373706 7.506232 4.884245 14 6 0 2.863076 7.304257 5.167258 15 6 0 2.032186 8.087058 4.104001 16 6 0 1.298474 7.379735 3.148425 17 6 0 0.638300 8.089915 2.154556 18 6 0 0.642911 9.487183 2.119256 19 6 0 1.402611 10.182101 3.046656 20 6 0 2.093674 9.476886 3.996336 21 6 0 2.496987 7.835108 6.495643 22 6 0 2.162854 7.110114 7.622337 23 6 0 1.773277 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764929 25 6 0 1.282702 7.313252 11.110459 26 6 0 1.203800 6.432585 12.198488 27 6 0 0.865455 6.899592 13.459688 28 6 0 0.602393 8.263862 13.645601 29 6 0 0.681072 9.154462 12.564785 30 6 0 1.019758 8.676976 11.308900 31 6 0 0.254086 8.749669 14.944444 32 1 0 5.092424 8.051181 0.528088 33 1 0 4.570513 5.088875 3.409373 34 1 0 1.273323 6.296724 3.123529 35 1 0 0.011990 9.984561 1.381549 36 1 0 2.493634 8.913003 6.617227 37 1 0 1.635855 4.616030 10.003423 38 1 0 1.414728 5.375669 12.074550 39 1 0 0.806929 6.216506 14.300404 40 1 0 0.476050 10.209191 12.715599 41 1 0 1.083207 9.355377 10.465042 42 1 0 4.663206 8.536913 5.076179 43 1 0 4.937432 6.834701 5.535872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205000 0.000000 3 F 5.662100 5.447843 0.000000 4 O 2.787945 4.942506 4.243667 0.000000 5 H 2.818592 4.495870 4.577450 0.967116 0.000000 6 N 6.789574 5.089283 5.480970 4.138111 4.676668 7 N 6.466931 5.141769 3.516042 4.007082 4.645797 8 N 5.274827 5.257876 3.658524 2.862581 3.632718 9 N 2.609810 7.791617 4.734841 4.200163 4.263125 10 N 9.342269 14.872779 11.574683 11.708299 11.641901 11 C 7.214153 5.012322 4.714593 4.565233 5.118394 12 C 5.528865 5.216192 4.890571 2.987925 3.667589 13 C 4.217050 5.748644 2.999521 2.346358 3.198352 14 C 3.325084 4.905909 2.853502 1.410732 1.953326 15 C 4.576905 3.622303 2.366958 2.465521 2.543172 16 C 5.120226 2.352003 3.636963 2.781152 2.520144 17 C 6.432453 1.350694 4.098405 4.169175 3.856012 18 C 7.169484 2.377615 3.632007 5.060937 4.858543 19 C 6.803576 3.632879 2.374534 4.893938 4.874079 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870600 2.862002 2.397742 2.692284 22 C 1.777408 6.774140 4.174506 2.859731 2.988995 23 C 1.683503 8.573711 6.591641 4.422020 4.384916 24 C 2.564108 8.719659 6.053876 4.890271 4.885286 25 C 3.991165 9.971138 7.059286 6.348262 6.318753 26 C 4.674151 11.082609 8.405139 7.290191 7.242427 27 C 6.053796 12.274065 9.423279 8.632126 8.574036 28 C 6.759055 12.462590 9.284996 9.123635 9.069562 29 C 6.316151 11.493259 8.091499 8.399349 8.360010 30 C 5.008619 10.216357 6.888017 7.015399 6.989956 31 C 8.182837 13.783586 10.530400 10.548504 10.486883 32 H 8.255135 5.244460 5.267296 5.581628 6.070827 33 H 4.970566 5.617047 5.502086 2.661766 3.334292 34 H 4.821081 2.565443 4.532963 2.427264 2.016977 35 H 8.184231 2.592113 4.546204 6.105067 5.843628 36 H 3.766233 6.151918 2.191001 3.379498 3.649248 37 H 2.418460 9.358556 7.661095 5.198208 5.118703 38 H 4.381679 11.129140 8.781140 7.130141 7.081579 39 H 6.740097 13.151552 10.445518 9.415309 9.349048 40 H 7.154385 11.835999 8.235368 9.035544 8.999543 41 H 4.965548 9.508655 5.958544 6.589080 6.581087 42 H 4.858131 6.198760 2.364878 3.300607 4.069708 43 H 3.845697 6.622589 3.921880 2.496946 3.445810 6 7 8 9 10 6 N 0.000000 7 N 2.262841 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950019 6.870809 6.000431 0.000000 10 N 15.510101 14.279508 13.487810 7.598408 0.000000 11 C 1.359393 1.320297 2.080287 7.936477 15.440239 12 C 1.320635 2.207578 1.346171 6.760769 14.287240 13 C 3.587495 2.428176 1.438875 4.645341 12.068491 14 C 4.254637 3.351995 2.457257 3.772934 11.363039 15 C 4.241610 3.172106 2.843994 4.691627 12.120285 16 C 4.074738 3.663059 3.397137 5.666063 13.040756 17 C 4.671619 4.212123 4.344024 6.742877 13.902362 18 C 5.385926 4.399516 4.829829 6.993858 13.901946 19 C 5.484995 3.974800 4.439389 6.253845 13.074157 20 C 4.931582 3.317186 3.464954 5.100142 12.195180 21 C 5.696826 4.549878 3.748135 2.375090 9.921937 22 C 6.680385 5.785742 4.821221 1.342957 8.896305 23 C 8.422658 7.916994 6.777310 2.307096 7.766854 24 C 8.819729 7.956023 6.964639 1.336803 6.853331 25 C 10.240718 9.257684 8.325297 2.434554 5.384409 26 C 11.231899 10.407558 9.390597 3.711134 4.830683 27 C 12.552267 11.628932 10.660481 4.853850 3.507128 28 C 12.960805 11.821314 10.975140 5.054533 2.592739 29 C 12.120223 10.829436 10.086295 4.215205 3.508616 30 C 10.750391 9.511484 8.737672 2.830756 4.830415 31 C 14.364751 13.170590 12.356730 6.452612 1.162942 32 H 2.151640 2.099237 3.122570 8.870548 16.334967 33 H 2.152508 3.232427 2.130892 6.568236 14.005485 34 H 3.911768 4.066794 3.541981 5.858363 13.252644 35 H 6.165944 5.273421 5.823205 7.950349 14.643318 36 H 6.195777 4.694010 4.159702 2.551395 9.719519 37 H 9.154913 8.821975 7.627433 3.342765 7.697613 38 H 11.074410 10.456754 9.348614 4.067913 5.631074 39 H 13.349293 12.526536 11.507987 5.817510 3.488163 40 H 12.623774 11.187118 10.553215 4.857479 3.489931 41 H 10.159737 8.780979 8.116415 2.472335 5.650278 42 H 4.212786 2.498862 2.051597 4.721429 11.905254 43 H 4.004982 3.239820 2.080944 4.564080 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088811 0.000000 13 C 3.460796 2.511885 0.000000 14 C 4.247460 3.194034 1.550127 0.000000 15 C 3.961482 3.580018 2.535518 1.560023 0.000000 16 C 4.013744 3.662303 3.533571 2.555262 1.397056 17 C 4.391007 4.605950 4.663168 3.826651 2.396510 18 C 4.761967 5.381262 5.048580 4.357134 2.798151 19 C 4.687440 5.303725 4.400502 3.861593 2.429722 20 C 4.269566 4.462109 3.141720 2.585219 1.395347 21 C 5.595656 4.599141 2.495363 1.476628 2.449382 22 C 6.763931 5.480921 3.541458 2.560354 3.653790 23 C 8.768798 7.148253 5.574850 4.718505 5.890023 24 C 8.955314 7.573817 5.634296 4.780425 5.809531 25 C 10.313362 8.999169 6.953941 6.149740 7.088791 26 C 11.414436 9.956018 8.043580 7.276758 8.303266 27 C 12.679321 11.282176 9.285153 8.539241 9.502642 28 C 12.945196 11.729837 9.568603 8.826881 9.649751 29 C 11.992898 10.937868 8.680029 7.931444 8.634218 30 C 10.651677 9.567107 7.341376 6.557587 7.299561 31 C 14.316872 13.138457 10.941892 10.222006 11.005267 32 H 1.081538 3.132800 4.448553 5.200940 4.706750 33 H 3.149128 1.079616 2.838590 3.303546 3.989325 34 H 4.211479 3.435926 3.765024 2.778357 2.177727 35 H 5.501520 6.310699 6.118460 5.444659 3.885029 36 H 5.861497 5.208494 2.918374 2.197035 2.685410 37 H 9.607283 7.875628 6.484989 5.667551 6.856260 38 H 11.383176 9.780275 8.061968 7.316273 8.441714 39 H 13.544611 12.062371 10.151322 9.424717 10.438719 40 H 12.389523 11.488427 9.155753 8.432911 9.004700 41 H 9.953477 9.034276 6.737360 5.953280 6.555306 42 H 3.750634 3.336967 1.087636 2.183621 2.840733 43 H 4.126576 2.786491 1.092410 2.158544 3.472622 16 17 18 19 20 16 C 0.000000 17 C 1.388510 0.000000 18 C 2.435219 1.397722 0.000000 19 C 2.806147 2.399428 1.385686 0.000000 20 C 2.397778 2.726527 2.372393 1.369959 0.000000 21 C 3.584364 4.729131 5.031870 4.312952 3.017389 22 C 4.564617 5.760286 6.184220 5.563446 4.330621 23 C 6.533943 7.766881 8.368445 7.893245 6.709308 24 C 6.646971 7.776487 8.151182 7.506295 6.358056 25 C 7.962327 9.012583 9.272380 8.559766 7.479956 26 C 9.099983 10.195445 10.546851 9.892140 8.794029 27 C 10.331514 11.369893 11.634025 10.931360 9.884634 28 C 10.557315 11.492417 11.591151 10.800816 9.838885 29 C 9.602014 10.464604 10.450896 9.600596 8.690093 30 C 8.267639 9.181076 9.232985 8.406941 7.434161 31 C 11.921137 12.812654 12.852258 12.038618 11.125376 32 H 4.659513 4.741953 4.938834 4.949619 4.801446 33 H 4.002796 5.103244 6.036189 6.009003 5.072859 34 H 1.083589 2.134876 3.403676 3.888287 3.398264 35 H 3.400296 2.139974 1.090714 2.178400 3.380569 36 H 3.976419 4.902568 4.897612 3.943339 2.710535 37 H 7.398844 8.641048 9.320631 8.912473 7.740970 38 H 9.149071 10.313886 10.798524 10.227649 9.085069 39 H 11.223250 12.290635 12.613667 11.946867 10.883915 40 H 10.010644 10.772802 10.622222 9.713275 8.898231 41 H 7.581713 8.418047 8.358431 7.471141 6.548279 42 H 4.046815 4.993551 5.080273 4.178168 2.941446 43 H 4.386226 5.611719 6.095231 5.467746 4.175916 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423597 0.000000 24 C 3.522986 2.222104 1.406402 0.000000 25 C 4.800348 3.603183 2.553481 1.469182 0.000000 26 C 6.013471 4.724404 3.018531 2.505745 1.402001 27 C 7.213529 5.983497 4.403317 3.775117 2.421587 28 C 7.409130 6.328182 5.213436 4.260629 2.791671 29 C 6.470913 5.550030 4.968815 3.755114 2.422205 30 C 5.104742 4.165630 3.793546 2.476284 1.402947 31 C 8.789155 7.742402 6.617734 5.690403 4.221467 32 H 6.511121 7.732810 9.799175 9.935429 11.271428 33 H 4.622377 5.256547 6.611723 7.215735 8.663964 34 H 3.903221 4.657482 6.333864 6.673754 8.051365 35 H 6.078595 7.199729 9.345622 9.099378 10.168691 36 H 1.084736 2.090472 4.457925 3.863609 4.920843 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192279 4.836341 2.714490 2.745079 2.168209 39 H 8.148034 6.872674 5.059810 4.653289 3.406605 40 H 6.957607 6.196039 5.915504 4.625183 3.407877 41 H 4.479522 3.779923 4.067563 2.667074 2.150962 42 H 2.683265 3.843232 6.015478 5.831558 7.024079 43 H 2.806732 3.482451 5.160898 5.363815 6.682969 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410270 1.401783 0.000000 29 C 2.795716 2.432958 1.402684 0.000000 30 C 2.421265 2.794421 2.409362 1.385622 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407235 13.653560 13.866317 12.866986 11.541409 33 H 9.507305 10.863470 11.428336 10.746083 9.374692 34 H 9.076242 10.361756 10.725380 9.882041 8.528200 35 H 11.447406 12.495074 12.398240 11.233944 10.063681 36 H 6.242325 7.316014 7.307271 6.222309 4.923395 37 H 2.881815 4.213542 5.257393 5.298070 4.309887 38 H 1.084861 2.131349 3.386701 3.880445 3.411868 39 H 2.149941 1.084820 2.159228 3.414644 3.879214 40 H 3.880692 3.414491 2.159901 1.085003 2.149908 41 H 3.400307 3.878943 3.396843 2.147324 1.084597 42 H 8.192861 9.348099 9.486819 8.503997 7.220882 43 H 7.648016 8.909100 9.306060 8.538355 7.215954 31 32 33 34 35 31 C 0.000000 32 H 15.222638 0.000000 33 H 12.848767 4.165267 0.000000 34 H 12.115685 4.939632 3.523077 0.000000 35 H 13.621148 5.502469 6.989988 4.269144 0.000000 36 H 8.624662 6.676381 5.406266 4.532108 5.892293 37 H 6.588622 10.655051 7.233070 7.091482 10.285659 38 H 4.579002 12.409858 9.226403 8.999396 11.728164 39 H 2.671579 14.539882 11.578025 11.186890 13.480615 40 H 2.673429 13.209971 11.383676 10.389940 11.345770 41 H 4.595581 10.794341 8.952475 7.955458 9.168054 42 H 10.810562 4.594050 3.830900 4.508059 6.113901 43 H 10.682792 5.155749 2.775704 4.419787 7.172168 36 37 38 39 40 36 H 0.000000 37 H 5.537698 0.000000 38 H 6.592355 2.217096 0.000000 39 H 8.315484 4.659687 2.455780 0.000000 40 H 6.552929 6.323329 4.965379 4.308436 0.000000 41 H 4.121975 4.793738 4.305636 4.963753 2.482467 42 H 2.687622 6.986839 8.338061 10.263600 8.870711 43 H 3.385383 5.981800 7.569182 9.708771 9.101625 41 42 43 41 H 0.000000 42 H 6.521205 0.000000 43 H 6.745781 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401096 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1350756787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0903119332 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2532 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2551 369. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 2 cycles NFock= 2 Conv=0.86D-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 -0.000000575 -0.000000098 -0.000000090 2 9 -0.000000026 0.000001267 -0.000000046 3 9 0.000000679 0.000000211 0.000000442 4 8 -0.000000404 0.000000188 -0.000000192 5 1 -0.000000391 0.000000345 -0.000000262 6 7 -0.000000272 0.000000050 -0.000000213 7 7 0.000000203 -0.000000119 0.000000058 8 7 -0.000000070 -0.000000041 0.000000000 9 7 0.000000024 -0.000000268 0.000000065 10 7 0.000000323 -0.000000784 0.000000172 11 6 -0.000000002 0.000000317 0.000000047 12 6 -0.000000345 0.000000002 -0.000000217 13 6 0.000000011 -0.000000197 -0.000000053 14 6 -0.000000140 0.000000069 0.000000180 15 6 0.000000144 0.000000326 0.000000050 16 6 0.000000054 0.000000783 0.000000018 17 6 0.000000074 0.000000878 0.000000018 18 6 0.000000313 0.000000672 0.000000099 19 6 0.000000628 0.000001510 0.000000326 20 6 0.000000387 -0.000000051 0.000000387 21 6 0.000000059 -0.000000093 0.000000001 22 6 -0.000000079 -0.000000086 -0.000000103 23 6 -0.000000429 -0.000000142 -0.000000437 24 6 -0.000000193 -0.000000355 -0.000000140 25 6 -0.000000064 -0.000000403 -0.000000062 26 6 -0.000000248 -0.000000477 -0.000000299 27 6 -0.000000147 -0.000000693 -0.000000109 28 6 0.000000146 -0.000000632 0.000000010 29 6 0.000000319 -0.000000378 0.000000120 30 6 0.000000238 -0.000000440 0.000000117 31 6 0.000000160 -0.000000617 0.000000350 32 1 0.000000132 0.000000215 0.000000047 33 1 -0.000000543 -0.000000036 -0.000000326 34 1 -0.000000293 0.000000739 -0.000000187 35 1 0.000000537 0.000001274 0.000000297 36 1 0.000000298 -0.000000075 0.000000183 37 1 -0.000000650 -0.000000234 -0.000000480 38 1 -0.000000506 -0.000000521 -0.000000282 39 1 -0.000000325 -0.000000719 -0.000000166 40 1 0.000000538 -0.000000416 0.000000373 41 1 0.000000357 -0.000000249 0.000000255 42 1 0.000000207 -0.000000318 0.000000134 43 1 -0.000000129 -0.000000404 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001510 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000066 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 DE= 1.46D-11 DEPred=-1.57D-12 R=-9.28D+00 Trust test=-9.28D+00 RLast= 1.88D-05 DXMaxT set to 1.94D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00339 0.00540 0.00689 0.01111 Eigenvalues --- 0.01297 0.01445 0.01558 0.01576 0.01794 Eigenvalues --- 0.01797 0.01829 0.01888 0.02018 0.02062 Eigenvalues --- 0.02079 0.02120 0.02125 0.02128 0.02164 Eigenvalues --- 0.02165 0.02180 0.02196 0.02200 0.02226 Eigenvalues --- 0.02269 0.02365 0.02410 0.02457 0.02471 Eigenvalues --- 0.02549 0.03876 0.04559 0.05309 0.05479 Eigenvalues --- 0.05667 0.06476 0.06532 0.07179 0.07342 Eigenvalues --- 0.07866 0.08450 0.09177 0.11931 0.12762 Eigenvalues --- 0.15305 0.15516 0.15826 0.15913 0.15971 Eigenvalues --- 0.15997 0.16003 0.16006 0.16022 0.16082 Eigenvalues --- 0.16127 0.16661 0.19274 0.21050 0.22029 Eigenvalues --- 0.22967 0.23066 0.23361 0.23690 0.23863 Eigenvalues --- 0.24032 0.24197 0.24715 0.24772 0.24957 Eigenvalues --- 0.25061 0.25468 0.25753 0.25885 0.26188 Eigenvalues --- 0.26948 0.29423 0.32714 0.33966 0.34296 Eigenvalues --- 0.34482 0.34913 0.35034 0.35254 0.35290 Eigenvalues --- 0.35312 0.35385 0.35423 0.35570 0.35724 Eigenvalues --- 0.35847 0.36037 0.36407 0.37022 0.40292 Eigenvalues --- 0.40825 0.41102 0.41361 0.41670 0.42358 Eigenvalues --- 0.43516 0.43932 0.44613 0.45072 0.45449 Eigenvalues --- 0.45960 0.46537 0.46607 0.46886 0.48616 Eigenvalues --- 0.48825 0.51448 0.51957 0.52304 0.53008 Eigenvalues --- 0.53709 0.54580 0.55088 0.56603 0.57520 Eigenvalues --- 0.60047 0.67077 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.66088127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.02409 0.97591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 -0.00000 0.00000 -0.00000 -0.00000 3.35881 R2 3.18136 -0.00000 0.00000 -0.00000 -0.00000 3.18136 R3 2.55244 0.00000 0.00000 0.00000 0.00000 2.55244 R4 2.60079 0.00000 -0.00000 0.00000 0.00000 2.60079 R5 1.82758 -0.00000 0.00000 -0.00000 -0.00000 1.82758 R6 2.66590 -0.00000 0.00000 -0.00000 -0.00000 2.66590 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49564 0.00000 0.00000 -0.00000 0.00000 2.49564 R9 2.55401 -0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R12 2.71908 0.00000 0.00000 -0.00000 -0.00000 2.71908 R13 2.53782 -0.00000 -0.00000 0.00000 0.00000 2.53782 R14 2.52619 -0.00000 -0.00000 0.00000 -0.00000 2.52619 R15 2.19764 -0.00000 -0.00000 0.00000 -0.00000 2.19764 R16 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92931 0.00000 0.00000 0.00000 0.00000 2.92931 R19 2.05533 -0.00000 -0.00000 0.00000 -0.00000 2.05533 R20 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R21 2.94802 0.00000 -0.00000 0.00000 -0.00000 2.94802 R22 2.79042 -0.00000 0.00000 -0.00000 -0.00000 2.79042 R23 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62390 0.00000 0.00000 -0.00000 0.00000 2.62390 R26 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 R27 2.64131 0.00000 -0.00000 0.00000 -0.00000 2.64131 R28 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R29 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R30 2.58885 0.00000 0.00000 -0.00000 0.00000 2.58885 R31 2.60940 -0.00000 -0.00000 0.00000 -0.00000 2.60940 R32 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R33 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 -0.00000 0.00000 -0.00000 0.00000 2.04528 R35 2.77635 -0.00000 -0.00000 0.00000 -0.00000 2.77635 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R39 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R40 2.64899 0.00000 0.00000 -0.00000 0.00000 2.64899 R41 2.05001 0.00000 -0.00000 0.00000 0.00000 2.05001 R42 2.65069 0.00000 -0.00000 0.00000 0.00000 2.65069 R43 2.70192 0.00000 -0.00000 0.00000 0.00000 2.70192 R44 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R45 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R46 2.04959 -0.00000 -0.00000 0.00000 0.00000 2.04959 A1 1.55082 -0.00000 -0.00000 0.00000 0.00000 1.55082 A2 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A3 1.78724 -0.00000 0.00000 -0.00000 0.00000 1.78724 A4 1.78476 0.00000 0.00000 -0.00000 0.00000 1.78476 A5 1.91696 -0.00000 -0.00000 0.00000 -0.00000 1.91696 A6 2.11062 0.00000 0.00000 -0.00000 0.00000 2.11062 A7 2.24785 0.00000 0.00000 -0.00000 -0.00000 2.24785 A8 1.95541 -0.00000 -0.00000 0.00000 -0.00000 1.95541 A9 2.01091 -0.00000 -0.00000 0.00000 -0.00000 2.01091 A10 2.15097 -0.00000 0.00000 -0.00000 0.00000 2.15097 A11 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A12 1.92479 0.00000 0.00000 -0.00000 0.00000 1.92479 A13 2.21988 0.00000 -0.00000 0.00000 0.00000 2.21988 A14 2.13851 -0.00000 0.00000 -0.00000 -0.00000 2.13851 A15 1.92922 0.00000 0.00000 -0.00000 0.00000 1.92922 A16 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A17 1.91695 -0.00000 -0.00000 0.00000 0.00000 1.91695 A18 1.92906 -0.00000 -0.00000 -0.00000 -0.00000 1.92906 A19 1.89008 -0.00000 0.00000 0.00000 0.00000 1.89008 A20 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A21 1.82795 0.00000 -0.00000 0.00000 0.00000 1.82795 A22 1.95627 0.00000 -0.00000 0.00000 0.00000 1.95627 A23 1.95940 -0.00000 -0.00000 0.00000 -0.00000 1.95940 A24 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A25 1.93800 0.00000 -0.00000 0.00000 -0.00000 1.93800 A26 1.87622 -0.00000 -0.00000 0.00000 0.00000 1.87622 A27 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A28 2.12813 -0.00000 0.00000 -0.00000 0.00000 2.12813 A29 2.06537 0.00000 -0.00000 0.00000 -0.00000 2.06537 A30 2.07183 0.00000 -0.00000 0.00000 -0.00000 2.07183 A31 2.13404 -0.00000 0.00000 -0.00000 -0.00000 2.13404 A32 2.07569 -0.00000 -0.00000 0.00000 0.00000 2.07569 A33 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 A34 2.09047 -0.00000 -0.00000 0.00000 -0.00000 2.09047 A35 2.12682 0.00000 0.00000 -0.00000 0.00000 2.12682 A36 2.07858 0.00000 -0.00000 0.00000 0.00000 2.07858 A37 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A38 2.14255 -0.00000 -0.00000 0.00000 -0.00000 2.14255 A39 2.07413 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 A40 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04721 A41 2.08891 -0.00000 -0.00000 0.00000 -0.00000 2.08891 A42 2.14599 0.00000 0.00000 0.00000 0.00000 2.14599 A43 2.22091 -0.00000 -0.00000 -0.00000 -0.00000 2.22091 A44 2.04748 0.00000 0.00000 -0.00000 0.00000 2.04748 A45 2.01476 -0.00000 -0.00000 0.00000 0.00000 2.01476 A46 1.96837 0.00000 0.00000 -0.00000 0.00000 1.96837 A47 2.19499 0.00000 -0.00000 0.00000 0.00000 2.19499 A48 2.11836 -0.00000 0.00000 -0.00000 -0.00000 2.11836 A49 1.95217 0.00000 -0.00000 0.00000 -0.00000 1.95217 A50 2.10115 -0.00000 0.00000 -0.00000 0.00000 2.10115 A51 2.22978 -0.00000 -0.00000 0.00000 -0.00000 2.22978 A52 1.99792 0.00000 0.00000 -0.00000 0.00000 1.99792 A53 2.09955 -0.00000 -0.00000 0.00000 0.00000 2.09955 A54 2.18565 0.00000 -0.00000 0.00000 -0.00000 2.18565 A55 2.12119 -0.00000 -0.00000 0.00000 -0.00000 2.12119 A56 2.07879 0.00000 0.00000 -0.00000 0.00000 2.07879 A57 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A58 2.10362 0.00000 -0.00000 -0.00000 -0.00000 2.10362 A59 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A60 2.07078 -0.00000 0.00000 -0.00000 0.00000 2.07078 A61 2.08764 -0.00000 -0.00000 0.00000 -0.00000 2.08764 A62 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09430 -0.00000 0.00000 -0.00000 0.00000 2.09430 A64 2.10043 -0.00000 0.00000 -0.00000 0.00000 2.10043 A65 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A66 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A67 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10480 0.00000 -0.00000 0.00000 -0.00000 2.10480 A71 2.07943 0.00000 0.00000 -0.00000 0.00000 2.07943 A72 2.09896 -0.00000 0.00000 -0.00000 0.00000 2.09896 A73 3.14191 -0.00000 0.00000 -0.00000 -0.00000 3.14191 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00822 -0.00000 -0.00000 0.00000 -0.00000 -0.00822 D2 3.07542 -0.00000 -0.00000 0.00000 -0.00000 3.07542 D3 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D4 3.13084 0.00000 -0.00000 -0.00000 -0.00000 3.13084 D5 -2.88304 0.00000 -0.00000 0.00000 -0.00000 -2.88304 D6 -0.81832 -0.00000 -0.00000 0.00000 -0.00000 -0.81832 D7 1.29557 -0.00000 -0.00000 0.00000 0.00000 1.29557 D8 0.00332 0.00000 0.00000 -0.00000 0.00000 0.00332 D9 3.13557 -0.00000 -0.00000 0.00000 0.00000 3.13557 D10 -0.01069 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D11 3.13060 -0.00000 0.00000 -0.00000 0.00000 3.13060 D12 -0.01166 0.00000 0.00000 -0.00000 -0.00000 -0.01166 D13 -3.03101 -0.00000 -0.00000 0.00000 0.00000 -3.03101 D14 0.00515 -0.00000 -0.00000 0.00000 0.00000 0.00515 D15 -3.12727 0.00000 -0.00000 0.00000 0.00000 -3.12727 D16 0.01482 -0.00000 -0.00000 0.00000 0.00000 0.01482 D17 -3.12649 -0.00000 -0.00000 0.00000 -0.00000 -3.12649 D18 3.02180 0.00000 0.00000 -0.00000 -0.00000 3.02180 D19 -0.11950 0.00000 0.00000 -0.00000 -0.00000 -0.11950 D20 1.75503 0.00000 -0.00000 0.00000 0.00000 1.75503 D21 -0.35484 0.00000 -0.00000 0.00000 0.00000 -0.35484 D22 -2.44362 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-0.00000 0.07127 D59 3.13617 -0.00000 0.00000 -0.00000 0.00000 3.13617 D60 -0.04765 0.00000 -0.00000 0.00000 0.00000 -0.04765 D61 0.05435 -0.00000 0.00000 -0.00000 -0.00000 0.05435 D62 -3.12947 0.00000 0.00000 -0.00000 0.00000 -3.12947 D63 -3.10514 -0.00000 -0.00000 0.00000 -0.00000 -3.10514 D64 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D65 0.07928 -0.00000 0.00000 -0.00000 -0.00000 0.07928 D66 -3.02067 -0.00000 0.00000 -0.00000 -0.00000 -3.02067 D67 -0.03480 0.00000 0.00000 0.00000 0.00000 -0.03480 D68 3.06311 0.00000 -0.00000 0.00000 0.00000 3.06311 D69 3.05006 -0.00000 -0.00000 0.00000 -0.00000 3.05006 D70 -0.04017 0.00000 -0.00000 0.00000 0.00000 -0.04017 D71 0.06166 0.00000 0.00000 -0.00000 -0.00000 0.06166 D72 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D73 -3.07065 0.00000 0.00000 -0.00000 0.00000 -3.07065 D74 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D75 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00549 D76 3.13516 -0.00000 -0.00000 0.00000 -0.00000 3.13516 D77 -3.12269 -0.00000 0.00000 0.00000 0.00000 -3.12269 D78 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D79 -3.01429 0.00000 0.00001 -0.00000 0.00001 -3.01428 D80 0.12463 0.00000 0.00001 -0.00000 0.00001 0.12464 D81 0.13987 0.00000 0.00001 0.00000 0.00001 0.13988 D82 -3.00440 0.00000 0.00001 0.00000 0.00001 -3.00439 D83 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D84 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D85 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12783 D87 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D88 0.00108 0.00000 0.00000 -0.00000 0.00000 0.00108 D89 -0.00325 -0.00000 -0.00000 0.00000 -0.00000 -0.00325 D90 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D91 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D92 -3.13952 0.00000 0.00000 -0.00000 0.00000 -3.13952 D93 3.13012 -0.00000 -0.00000 -0.00000 -0.00000 3.13012 D94 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D95 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D96 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D97 3.13720 -0.00000 -0.00000 0.00000 -0.00000 3.13720 D98 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D99 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D100 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D101 3.14108 -0.00000 -0.00000 0.00000 0.00000 3.14108 D102 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D103 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13931 0.00000 0.00000 -0.00000 0.00000 -3.13931 D106 0.00055 -0.00000 0.00000 -0.00000 0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.406686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180441 5.338168 7.760458 2 9 0 -0.063500 7.397930 1.230976 3 9 0 2.938319 10.139871 4.857246 4 8 0 2.663964 5.910689 5.075116 5 1 0 1.715996 5.731226 5.008321 6 7 0 4.867710 6.189833 1.583763 7 7 0 4.824662 8.209076 2.604183 8 7 0 4.672596 7.215069 3.507201 9 7 0 1.848554 7.718614 8.777533 10 7 0 -0.029270 9.145148 16.000730 11 6 0 4.941009 7.542511 1.470456 12 6 0 4.689792 6.023167 2.881701 13 6 0 4.373706 7.506230 4.884245 14 6 0 2.863076 7.304257 5.167258 15 6 0 2.032187 8.087059 4.104001 16 6 0 1.298474 7.379737 3.148425 17 6 0 0.638302 8.089918 2.154555 18 6 0 0.642914 9.487186 2.119256 19 6 0 1.402614 10.182103 3.046656 20 6 0 2.093676 9.476887 3.996336 21 6 0 2.496987 7.835108 6.495643 22 6 0 2.162853 7.110114 7.622337 23 6 0 1.773275 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764929 25 6 0 1.282702 7.313252 11.110459 26 6 0 1.203808 6.432587 12.198489 27 6 0 0.865463 6.899594 13.459689 28 6 0 0.602393 8.263862 13.645601 29 6 0 0.681063 9.154460 12.564783 30 6 0 1.019750 8.676974 11.308899 31 6 0 0.254086 8.749669 14.944444 32 1 0 5.092426 8.051179 0.528089 33 1 0 4.570510 5.088874 3.409373 34 1 0 1.273322 6.296726 3.123528 35 1 0 0.011994 9.984564 1.381548 36 1 0 2.493635 8.913003 6.617227 37 1 0 1.635852 4.616030 10.003423 38 1 0 1.414744 5.375672 12.074553 39 1 0 0.806944 6.216509 14.300407 40 1 0 0.476035 10.209188 12.715596 41 1 0 1.083193 9.355375 10.465039 42 1 0 4.663206 8.536911 5.076180 43 1 0 4.937430 6.834699 5.535873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205001 0.000000 3 F 5.662099 5.447843 0.000000 4 O 2.787945 4.942506 4.243667 0.000000 5 H 2.818592 4.495870 4.577450 0.967116 0.000000 6 N 6.789574 5.089282 5.480970 4.138111 4.676668 7 N 6.466931 5.141769 3.516042 4.007082 4.645797 8 N 5.274827 5.257875 3.658525 2.862581 3.632718 9 N 2.609810 7.791618 4.734841 4.200163 4.263125 10 N 9.342269 14.872780 11.574683 11.708299 11.641901 11 C 7.214153 5.012322 4.714593 4.565233 5.118394 12 C 5.528864 5.216191 4.890570 2.987926 3.667589 13 C 4.217050 5.748644 2.999521 2.346358 3.198352 14 C 3.325084 4.905909 2.853502 1.410732 1.953326 15 C 4.576905 3.622303 2.366958 2.465521 2.543172 16 C 5.120227 2.352003 3.636963 2.781152 2.520144 17 C 6.432454 1.350694 4.098405 4.169175 3.856012 18 C 7.169484 2.377615 3.632007 5.060937 4.858543 19 C 6.803577 3.632879 2.374534 4.893939 4.874080 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870600 2.862002 2.397742 2.692284 22 C 1.777408 6.774141 4.174506 2.859731 2.988995 23 C 1.683503 8.573712 6.591641 4.422020 4.384916 24 C 2.564108 8.719660 6.053876 4.890271 4.885286 25 C 3.991165 9.971139 7.059286 6.348262 6.318753 26 C 4.674150 11.082613 8.405138 7.290190 7.242428 27 C 6.053796 12.274068 9.423278 8.632126 8.574037 28 C 6.759055 12.462591 9.284996 9.123634 9.069562 29 C 6.316150 11.493258 8.091500 8.399349 8.360008 30 C 5.008618 10.216355 6.888019 7.015398 6.989955 31 C 8.182837 13.783587 10.530401 10.548504 10.486883 32 H 8.255135 5.244460 5.267296 5.581629 6.070827 33 H 4.970566 5.617046 5.502086 2.661766 3.334292 34 H 4.821081 2.565443 4.532963 2.427264 2.016977 35 H 8.184232 2.592113 4.546204 6.105067 5.843628 36 H 3.766233 6.151918 2.191000 3.379498 3.649248 37 H 2.418460 9.358558 7.661095 5.198208 5.118704 38 H 4.381679 11.129146 8.781138 7.130140 7.081581 39 H 6.740097 13.151558 10.445517 9.415309 9.349050 40 H 7.154385 11.835995 8.235370 9.035544 8.999541 41 H 4.965548 9.508650 5.958546 6.589079 6.581084 42 H 4.858130 6.198760 2.364878 3.300607 4.069708 43 H 3.845696 6.622588 3.921880 2.496946 3.445810 6 7 8 9 10 6 N 0.000000 7 N 2.262841 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950019 6.870809 6.000431 0.000000 10 N 15.510101 14.279508 13.487810 7.598408 0.000000 11 C 1.359393 1.320297 2.080287 7.936477 15.440239 12 C 1.320635 2.207578 1.346171 6.760769 14.287240 13 C 3.587495 2.428176 1.438875 4.645340 12.068491 14 C 4.254637 3.351995 2.457257 3.772934 11.363039 15 C 4.241610 3.172106 2.843994 4.691628 12.120285 16 C 4.074737 3.663059 3.397137 5.666064 13.040756 17 C 4.671619 4.212123 4.344024 6.742878 13.902363 18 C 5.385925 4.399516 4.829829 6.993859 13.901947 19 C 5.484995 3.974800 4.439389 6.253846 13.074158 20 C 4.931582 3.317186 3.464954 5.100142 12.195180 21 C 5.696826 4.549878 3.748135 2.375090 9.921938 22 C 6.680385 5.785742 4.821221 1.342957 8.896305 23 C 8.422658 7.916994 6.777309 2.307096 7.766853 24 C 8.819728 7.956023 6.964638 1.336803 6.853331 25 C 10.240717 9.257684 8.325297 2.434554 5.384409 26 C 11.231898 10.407556 9.390595 3.711133 4.830683 27 C 12.552265 11.628930 10.660480 4.853850 3.507128 28 C 12.960805 11.821314 10.975139 5.054533 2.592739 29 C 12.120224 10.829438 10.086297 4.215206 3.508616 30 C 10.750392 9.511486 8.737674 2.830757 4.830415 31 C 14.364751 13.170590 12.356729 6.452612 1.162942 32 H 2.151640 2.099237 3.122570 8.870548 16.334967 33 H 2.152508 3.232427 2.130892 6.568235 14.005485 34 H 3.911768 4.066794 3.541980 5.858364 13.252644 35 H 6.165943 5.273421 5.823205 7.950350 14.643319 36 H 6.195777 4.694010 4.159702 2.551395 9.719519 37 H 9.154913 8.821975 7.627433 3.342765 7.697612 38 H 11.074407 10.456750 9.348610 4.067912 5.631074 39 H 13.349291 12.526533 11.507984 5.817509 3.488163 40 H 12.623776 11.187121 10.553218 4.857480 3.489931 41 H 10.159739 8.780983 8.116418 2.472336 5.650278 42 H 4.212786 2.498862 2.051597 4.721429 11.905254 43 H 4.004982 3.239820 2.080944 4.564080 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088811 0.000000 13 C 3.460796 2.511885 0.000000 14 C 4.247460 3.194034 1.550127 0.000000 15 C 3.961482 3.580018 2.535518 1.560023 0.000000 16 C 4.013744 3.662302 3.533570 2.555262 1.397056 17 C 4.391006 4.605949 4.663168 3.826651 2.396510 18 C 4.761967 5.381261 5.048580 4.357134 2.798151 19 C 4.687440 5.303725 4.400502 3.861593 2.429722 20 C 4.269566 4.462108 3.141720 2.585219 1.395347 21 C 5.595656 4.599141 2.495363 1.476628 2.449382 22 C 6.763931 5.480921 3.541458 2.560354 3.653790 23 C 8.768797 7.148253 5.574849 4.718505 5.890024 24 C 8.955314 7.573816 5.634295 4.780425 5.809532 25 C 10.313362 8.999169 6.953940 6.149740 7.088791 26 C 11.414434 9.956016 8.043577 7.276757 8.303267 27 C 12.679320 11.282174 9.285151 8.539241 9.502643 28 C 12.945196 11.729837 9.568603 8.826881 9.649752 29 C 11.992899 10.937869 8.680031 7.931445 8.634218 30 C 10.651678 9.567108 7.341378 6.557588 7.299560 31 C 14.316873 13.138457 10.941892 10.222006 11.005267 32 H 1.081538 3.132800 4.448553 5.200941 4.706750 33 H 3.149128 1.079616 2.838590 3.303546 3.989324 34 H 4.211479 3.435925 3.765024 2.778357 2.177727 35 H 5.501519 6.310699 6.118460 5.444659 3.885029 36 H 5.861497 5.208494 2.918374 2.197035 2.685410 37 H 9.607283 7.875627 6.484989 5.667551 6.856261 38 H 11.383172 9.780271 8.061964 7.316271 8.441715 39 H 13.544609 12.062368 10.151319 9.424717 10.438720 40 H 12.389526 11.488429 9.155756 8.432912 9.004700 41 H 9.953480 9.034278 6.737364 5.953281 6.555305 42 H 3.750634 3.336967 1.087636 2.183621 2.840733 43 H 4.126576 2.786491 1.092410 2.158544 3.472622 16 17 18 19 20 16 C 0.000000 17 C 1.388510 0.000000 18 C 2.435219 1.397722 0.000000 19 C 2.806147 2.399428 1.385686 0.000000 20 C 2.397777 2.726527 2.372393 1.369959 0.000000 21 C 3.584364 4.729131 5.031870 4.312952 3.017389 22 C 4.564618 5.760287 6.184221 5.563447 4.330621 23 C 6.533943 7.766882 8.368446 7.893246 6.709308 24 C 6.646972 7.776488 8.151183 7.506295 6.358057 25 C 7.962327 9.012584 9.272381 8.559767 7.479956 26 C 9.099985 10.195448 10.546854 9.892141 8.794029 27 C 10.331516 11.369896 11.634028 10.931362 9.884635 28 C 10.557316 11.492418 11.591152 10.800817 9.838886 29 C 9.602013 10.464603 10.450895 9.600596 8.690093 30 C 8.267638 9.181075 9.232984 8.406941 7.434161 31 C 11.921138 12.812655 12.852259 12.038619 11.125376 32 H 4.659513 4.741952 4.938834 4.949619 4.801446 33 H 4.002795 5.103243 6.036188 6.009003 5.072859 34 H 1.083589 2.134876 3.403676 3.888287 3.398264 35 H 3.400296 2.139974 1.090714 2.178400 3.380569 36 H 3.976419 4.902568 4.897612 3.943339 2.710535 37 H 7.398844 8.641049 9.320632 8.912474 7.740971 38 H 9.149074 10.313890 10.798528 10.227651 9.085070 39 H 11.223253 12.290639 12.613671 11.946869 10.883916 40 H 10.010643 10.772800 10.622220 9.713274 8.898231 41 H 7.581711 8.418043 8.358428 7.471139 6.548279 42 H 4.046815 4.993551 5.080273 4.178168 2.941446 43 H 4.386226 5.611719 6.095230 5.467746 4.175916 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423597 0.000000 24 C 3.522986 2.222104 1.406402 0.000000 25 C 4.800348 3.603183 2.553481 1.469182 0.000000 26 C 6.013471 4.724403 3.018532 2.505745 1.402001 27 C 7.213529 5.983496 4.403317 3.775117 2.421587 28 C 7.409130 6.328182 5.213435 4.260629 2.791670 29 C 6.470914 5.550030 4.968814 3.755114 2.422205 30 C 5.104742 4.165630 3.793546 2.476284 1.402947 31 C 8.789156 7.742402 6.617734 5.690403 4.221467 32 H 6.511121 7.732810 9.799174 9.935429 11.271428 33 H 4.622377 5.256547 6.611723 7.215734 8.663964 34 H 3.903221 4.657483 6.333865 6.673755 8.051365 35 H 6.078595 7.199729 9.345624 9.099379 10.168693 36 H 1.084736 2.090472 4.457925 3.863609 4.920843 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192278 4.836340 2.714490 2.745078 2.168208 39 H 8.148033 6.872674 5.059810 4.653289 3.406605 40 H 6.957608 6.196040 5.915503 4.625183 3.407877 41 H 4.479523 3.779924 4.067562 2.667074 2.150962 42 H 2.683265 3.843232 6.015477 5.831557 7.024078 43 H 2.806732 3.482451 5.160897 5.363814 6.682969 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410270 1.401783 0.000000 29 C 2.795716 2.432958 1.402684 0.000000 30 C 2.421265 2.794421 2.409362 1.385622 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407233 13.653558 13.866317 12.866987 11.541411 33 H 9.507303 10.863468 11.428336 10.746084 9.374693 34 H 9.076245 10.361758 10.725381 9.882040 8.528199 35 H 11.447409 12.495077 12.398241 11.233943 10.063680 36 H 6.242324 7.316013 7.307272 6.222310 4.923396 37 H 2.881815 4.213542 5.257392 5.298069 4.309886 38 H 1.084861 2.131349 3.386701 3.880445 3.411868 39 H 2.149941 1.084820 2.159228 3.414644 3.879214 40 H 3.880692 3.414491 2.159901 1.085003 2.149908 41 H 3.400307 3.878943 3.396843 2.147324 1.084597 42 H 8.192857 9.348096 9.486819 8.504000 7.220885 43 H 7.648012 8.909097 9.306060 8.538357 7.215957 31 32 33 34 35 31 C 0.000000 32 H 15.222638 0.000000 33 H 12.848766 4.165267 0.000000 34 H 12.115685 4.939631 3.523076 0.000000 35 H 13.621149 5.502468 6.989987 4.269144 0.000000 36 H 8.624662 6.676381 5.406266 4.532108 5.892293 37 H 6.588622 10.655051 7.233070 7.091483 10.285660 38 H 4.579002 12.409855 9.226400 8.999399 11.728169 39 H 2.671579 14.539880 11.578023 11.186893 13.480619 40 H 2.673429 13.209973 11.383678 10.389937 11.345767 41 H 4.595581 10.794344 8.952477 7.955456 9.168051 42 H 10.810562 4.594050 3.830900 4.508058 6.113900 43 H 10.682792 5.155749 2.775705 4.419786 7.172168 36 37 38 39 40 36 H 0.000000 37 H 5.537698 0.000000 38 H 6.592353 2.217098 0.000000 39 H 8.315483 4.659688 2.455780 0.000000 40 H 6.552931 6.323328 4.965379 4.308436 0.000000 41 H 4.121977 4.793737 4.305636 4.963753 2.482467 42 H 2.687622 6.986838 8.338055 10.263595 8.870715 43 H 3.385383 5.981799 7.569175 9.708766 9.101629 41 42 43 41 H 0.000000 42 H 6.521211 0.000000 43 H 6.745787 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401097 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1350737881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0903100392 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2318. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2258 2136. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000525 -0.000000112 -0.000000300 2 9 -0.000000005 0.000001299 -0.000000007 3 9 0.000000632 0.000000149 0.000000394 4 8 -0.000000376 0.000000177 -0.000000204 5 1 -0.000000413 0.000000350 -0.000000254 6 7 -0.000000279 0.000000100 -0.000000193 7 7 0.000000200 -0.000000056 0.000000047 8 7 -0.000000072 -0.000000078 0.000000025 9 7 0.000000042 -0.000000132 -0.000000062 10 7 0.000000314 -0.000000774 0.000000199 11 6 -0.000000004 0.000000239 0.000000022 12 6 -0.000000331 -0.000000008 -0.000000261 13 6 -0.000000003 -0.000000219 -0.000000044 14 6 -0.000000079 0.000000040 0.000000142 15 6 0.000000096 0.000000487 -0.000000011 16 6 0.000000005 0.000000734 -0.000000022 17 6 0.000000107 0.000000988 0.000000011 18 6 0.000000482 0.000001021 0.000000295 19 6 0.000000592 0.000000619 0.000000338 20 6 0.000000311 0.000000380 0.000000238 21 6 0.000000082 -0.000000053 -0.000000076 22 6 -0.000000100 -0.000000114 -0.000000021 23 6 -0.000000454 -0.000000212 -0.000000303 24 6 -0.000000207 -0.000000380 -0.000000036 25 6 -0.000000077 -0.000000364 -0.000000047 26 6 -0.000000270 -0.000000512 -0.000000187 27 6 -0.000000188 -0.000000558 -0.000000073 28 6 0.000000128 -0.000000601 0.000000073 29 6 0.000000319 -0.000000465 0.000000232 30 6 0.000000223 -0.000000360 0.000000152 31 6 0.000000222 -0.000000697 0.000000137 32 1 0.000000128 0.000000217 0.000000062 33 1 -0.000000544 -0.000000035 -0.000000320 34 1 -0.000000289 0.000000721 -0.000000182 35 1 0.000000543 0.000001233 0.000000318 36 1 0.000000293 -0.000000030 0.000000190 37 1 -0.000000670 -0.000000327 -0.000000412 38 1 -0.000000512 -0.000000565 -0.000000307 39 1 -0.000000335 -0.000000724 -0.000000201 40 1 0.000000561 -0.000000433 0.000000354 41 1 0.000000377 -0.000000248 0.000000236 42 1 0.000000207 -0.000000290 0.000000140 43 1 -0.000000131 -0.000000406 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000019 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 31 DE= -1.23D-11 DEPred=-2.41D-12 R= 5.10D+00 Trust test= 5.10D+00 RLast= 1.56D-05 DXMaxT set to 1.94D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00362 0.00542 0.00676 0.01118 Eigenvalues --- 0.01300 0.01447 0.01562 0.01575 0.01795 Eigenvalues --- 0.01818 0.01832 0.01881 0.02017 0.02062 Eigenvalues --- 0.02082 0.02117 0.02125 0.02128 0.02165 Eigenvalues --- 0.02166 0.02180 0.02196 0.02200 0.02236 Eigenvalues --- 0.02271 0.02368 0.02412 0.02456 0.02468 Eigenvalues --- 0.02550 0.03891 0.04553 0.05311 0.05486 Eigenvalues --- 0.05669 0.06467 0.06539 0.07186 0.07305 Eigenvalues --- 0.07850 0.08450 0.09178 0.11824 0.12798 Eigenvalues --- 0.15284 0.15536 0.15835 0.15901 0.15971 Eigenvalues --- 0.15997 0.16002 0.16006 0.16018 0.16080 Eigenvalues --- 0.16132 0.16645 0.19203 0.21102 0.22025 Eigenvalues --- 0.22953 0.23062 0.23352 0.23685 0.23851 Eigenvalues --- 0.24039 0.24203 0.24708 0.24767 0.24955 Eigenvalues --- 0.25071 0.25471 0.25759 0.25885 0.26161 Eigenvalues --- 0.26968 0.29408 0.32662 0.33857 0.34269 Eigenvalues --- 0.34454 0.34912 0.35019 0.35253 0.35295 Eigenvalues --- 0.35312 0.35382 0.35421 0.35581 0.35740 Eigenvalues --- 0.35822 0.36025 0.36390 0.37043 0.40275 Eigenvalues --- 0.40822 0.41055 0.41355 0.41628 0.42353 Eigenvalues --- 0.43535 0.43971 0.44649 0.45059 0.45448 Eigenvalues --- 0.45965 0.46554 0.46613 0.46883 0.48438 Eigenvalues --- 0.48847 0.51454 0.51952 0.52298 0.52945 Eigenvalues --- 0.53682 0.54499 0.55040 0.56582 0.57393 Eigenvalues --- 0.60031 0.66936 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.91963731D-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: 0.94423 0.05577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 -0.00000 0.00000 -0.00000 -0.00000 3.35881 R2 3.18136 -0.00000 0.00000 -0.00000 -0.00000 3.18136 R3 2.55244 -0.00000 -0.00000 -0.00000 -0.00000 2.55244 R4 2.60079 0.00000 -0.00000 0.00000 0.00000 2.60079 R5 1.82758 0.00000 0.00000 -0.00000 -0.00000 1.82758 R6 2.66590 -0.00000 0.00000 -0.00000 -0.00000 2.66590 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49564 0.00000 -0.00000 -0.00000 -0.00000 2.49564 R9 2.55401 0.00000 -0.00000 0.00000 0.00000 2.55401 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 0.00000 -0.00000 0.00000 0.00000 2.54389 R12 2.71908 0.00000 0.00000 0.00000 0.00000 2.71908 R13 2.53782 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R14 2.52619 0.00000 0.00000 0.00000 0.00000 2.52619 R15 2.19764 -0.00000 0.00000 -0.00000 -0.00000 2.19764 R16 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92931 0.00000 -0.00000 0.00000 0.00000 2.92931 R19 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R20 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R21 2.94802 0.00000 0.00000 0.00000 0.00000 2.94802 R22 2.79042 -0.00000 0.00000 -0.00000 -0.00000 2.79042 R23 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62390 0.00000 -0.00000 0.00000 0.00000 2.62390 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64131 -0.00000 0.00000 0.00000 0.00000 2.64131 R28 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R29 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R30 2.58885 -0.00000 -0.00000 -0.00000 -0.00000 2.58885 R31 2.60940 0.00000 0.00000 0.00000 0.00000 2.60940 R32 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 0.00000 -0.00000 0.00000 0.00000 2.04528 R35 2.77635 -0.00000 0.00000 -0.00000 -0.00000 2.77635 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.62066 0.00000 -0.00000 0.00000 0.00000 2.62066 R39 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R40 2.64899 -0.00000 -0.00000 -0.00000 -0.00000 2.64899 R41 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R42 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R43 2.70192 -0.00000 -0.00000 -0.00000 -0.00000 2.70192 R44 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04959 0.00000 -0.00000 0.00000 0.00000 2.04959 A1 1.55082 0.00000 -0.00000 0.00000 0.00000 1.55082 A2 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A3 1.78724 -0.00000 -0.00000 -0.00000 -0.00000 1.78724 A4 1.78476 0.00000 -0.00000 0.00000 0.00000 1.78476 A5 1.91696 -0.00000 0.00000 -0.00000 -0.00000 1.91696 A6 2.11062 0.00000 -0.00000 0.00000 0.00000 2.11062 A7 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A8 1.95541 -0.00000 0.00000 -0.00000 -0.00000 1.95541 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.15097 -0.00000 -0.00000 -0.00000 -0.00000 2.15097 A11 2.12127 0.00000 -0.00000 0.00000 0.00000 2.12127 A12 1.92479 0.00000 -0.00000 0.00000 0.00000 1.92479 A13 2.21988 0.00000 -0.00000 0.00000 0.00000 2.21988 A14 2.13851 -0.00000 0.00000 -0.00000 -0.00000 2.13851 A15 1.92922 0.00000 -0.00000 0.00000 0.00000 1.92922 A16 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A17 1.91695 -0.00000 -0.00000 0.00000 0.00000 1.91695 A18 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A19 1.89008 -0.00000 -0.00000 0.00000 0.00000 1.89008 A20 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A21 1.82795 0.00000 -0.00000 0.00000 0.00000 1.82795 A22 1.95627 0.00000 -0.00000 0.00000 0.00000 1.95627 A23 1.95940 -0.00000 0.00000 -0.00000 -0.00000 1.95940 A24 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A25 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A26 1.87622 0.00000 -0.00000 0.00000 0.00000 1.87622 A27 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A28 2.12813 -0.00000 -0.00000 0.00000 0.00000 2.12813 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A31 2.13404 0.00000 0.00000 0.00000 0.00000 2.13404 A32 2.07569 -0.00000 -0.00000 -0.00000 -0.00000 2.07569 A33 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A34 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A35 2.12682 -0.00000 -0.00000 -0.00000 -0.00000 2.12682 A36 2.07858 -0.00000 -0.00000 -0.00000 -0.00000 2.07858 A37 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A38 2.14255 0.00000 0.00000 0.00000 0.00000 2.14255 A39 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A40 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A41 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A42 2.14599 -0.00000 -0.00000 -0.00000 -0.00000 2.14599 A43 2.22091 0.00000 0.00000 0.00000 0.00000 2.22091 A44 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 A45 2.01476 -0.00000 -0.00000 -0.00000 -0.00000 2.01476 A46 1.96837 0.00000 -0.00000 0.00000 0.00000 1.96837 A47 2.19499 0.00000 -0.00000 0.00000 0.00000 2.19499 A48 2.11836 -0.00000 0.00000 -0.00000 -0.00000 2.11836 A49 1.95217 0.00000 0.00000 -0.00000 0.00000 1.95217 A50 2.10115 -0.00000 -0.00000 -0.00000 -0.00000 2.10115 A51 2.22978 0.00000 0.00000 0.00000 0.00000 2.22978 A52 1.99792 -0.00000 -0.00000 0.00000 0.00000 1.99792 A53 2.09955 -0.00000 -0.00000 -0.00000 -0.00000 2.09955 A54 2.18565 0.00000 0.00000 0.00000 0.00000 2.18565 A55 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A56 2.07879 0.00000 -0.00000 0.00000 0.00000 2.07879 A57 2.08320 -0.00000 -0.00000 0.00000 0.00000 2.08320 A58 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A59 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A60 2.07078 0.00000 -0.00000 -0.00000 -0.00000 2.07078 A61 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A62 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10124 A63 2.09430 0.00000 -0.00000 0.00000 0.00000 2.09430 A64 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A65 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A66 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A67 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A68 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10268 -0.00000 -0.00000 0.00000 0.00000 2.10268 A70 2.10480 -0.00000 0.00000 -0.00000 -0.00000 2.10480 A71 2.07943 0.00000 -0.00000 0.00000 0.00000 2.07943 A72 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A73 3.14191 -0.00000 0.00000 -0.00000 -0.00000 3.14191 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D2 3.07542 0.00000 0.00000 0.00000 0.00000 3.07542 D3 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D5 -2.88304 0.00000 0.00000 0.00000 0.00000 -2.88304 D6 -0.81832 -0.00000 0.00000 0.00000 0.00000 -0.81832 D7 1.29557 -0.00000 -0.00000 0.00000 0.00000 1.29557 D8 0.00332 0.00000 -0.00000 0.00000 0.00000 0.00332 D9 3.13557 -0.00000 -0.00000 0.00000 0.00000 3.13557 D10 -0.01069 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D11 3.13060 -0.00000 -0.00000 0.00000 0.00000 3.13060 D12 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D13 -3.03101 0.00000 -0.00000 0.00000 0.00000 -3.03101 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12727 -0.00000 -0.00000 -0.00000 -0.00000 -3.12727 D16 0.01482 -0.00000 -0.00000 -0.00000 -0.00000 0.01482 D17 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D18 3.02180 0.00000 0.00000 0.00000 0.00000 3.02180 D19 -0.11950 0.00000 0.00000 -0.00000 -0.00000 -0.11950 D20 1.75503 0.00000 -0.00000 0.00000 0.00000 1.75503 D21 -0.35484 0.00000 -0.00000 0.00000 0.00000 -0.35484 D22 -2.44362 0.00000 -0.00000 0.00000 0.00000 -2.44362 D23 -1.23885 0.00000 -0.00000 0.00000 0.00000 -1.23885 D24 2.93446 0.00000 -0.00000 0.00000 0.00000 2.93446 D25 0.84568 0.00000 -0.00000 0.00000 0.00000 0.84568 D26 0.01285 0.00000 -0.00000 0.00000 0.00000 0.01285 D27 -3.07367 -0.00000 -0.00000 -0.00000 -0.00000 -3.07367 D28 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D29 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D30 1.20695 0.00000 -0.00000 0.00000 0.00000 1.20695 D31 -0.89140 0.00000 -0.00000 0.00000 0.00000 -0.89140 D32 -2.95752 0.00000 -0.00000 0.00000 0.00000 -2.95752 D33 -2.99514 0.00000 -0.00000 0.00000 0.00000 -2.99514 D34 1.18969 0.00000 -0.00000 0.00000 0.00000 1.18969 D35 -0.87642 0.00000 -0.00000 0.00000 0.00000 -0.87642 D36 -0.89374 -0.00000 -0.00000 0.00000 0.00000 -0.89374 D37 -2.99209 -0.00000 -0.00000 0.00000 0.00000 -2.99209 D38 1.22498 -0.00000 0.00000 0.00000 0.00000 1.22498 D39 -0.08513 -0.00000 0.00000 -0.00000 -0.00000 -0.08513 D40 -3.12123 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D41 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 D42 -1.10356 -0.00000 0.00000 -0.00000 -0.00000 -1.10356 D43 -2.24631 -0.00000 0.00000 -0.00000 -0.00000 -2.24631 D44 1.00077 -0.00000 0.00000 -0.00000 -0.00000 1.00077 D45 0.14582 -0.00000 -0.00000 -0.00000 -0.00000 0.14582 D46 -3.00521 0.00000 -0.00000 -0.00000 -0.00000 -3.00521 D47 -1.89390 -0.00000 -0.00000 -0.00000 -0.00000 -1.89390 D48 1.23825 -0.00000 -0.00000 -0.00000 -0.00000 1.23825 D49 2.30509 0.00000 -0.00000 -0.00000 -0.00000 2.30509 D50 -0.84594 0.00000 -0.00000 -0.00000 -0.00000 -0.84594 D51 -3.06603 0.00000 -0.00000 0.00000 0.00000 -3.06603 D52 0.01369 0.00000 -0.00000 0.00000 0.00000 0.01369 D53 -0.02614 0.00000 -0.00000 0.00000 0.00000 -0.02614 D54 3.05358 0.00000 -0.00000 0.00000 0.00000 3.05358 D55 0.01714 0.00000 -0.00000 0.00000 0.00000 0.01714 D56 3.10851 -0.00000 0.00000 -0.00000 -0.00000 3.10851 D57 -3.02011 0.00000 -0.00000 0.00000 0.00000 -3.02011 D58 0.07127 -0.00000 0.00000 -0.00000 -0.00000 0.07127 D59 3.13617 0.00000 -0.00000 0.00000 0.00000 3.13617 D60 -0.04765 0.00000 -0.00000 0.00000 0.00000 -0.04765 D61 0.05435 -0.00000 0.00000 -0.00000 -0.00000 0.05435 D62 -3.12947 -0.00000 -0.00000 -0.00000 -0.00000 -3.12947 D63 -3.10514 -0.00000 0.00000 -0.00000 -0.00000 -3.10514 D64 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D65 0.07928 -0.00000 0.00000 -0.00000 -0.00000 0.07928 D66 -3.02067 0.00000 0.00000 -0.00000 -0.00000 -3.02067 D67 -0.03480 -0.00000 -0.00000 -0.00000 -0.00000 -0.03480 D68 3.06311 -0.00000 -0.00000 -0.00000 -0.00000 3.06311 D69 3.05006 -0.00000 0.00000 -0.00000 -0.00000 3.05006 D70 -0.04017 0.00000 -0.00000 0.00000 0.00000 -0.04017 D71 0.06166 -0.00000 0.00000 -0.00000 -0.00000 0.06166 D72 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D73 -3.07065 -0.00000 -0.00000 -0.00000 -0.00000 -3.07065 D74 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D75 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D76 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D77 -3.12269 -0.00000 -0.00000 -0.00000 -0.00000 -3.12269 D78 0.00698 0.00000 -0.00000 0.00000 0.00000 0.00698 D79 -3.01428 -0.00000 -0.00000 0.00000 -0.00000 -3.01428 D80 0.12464 -0.00000 -0.00000 0.00000 -0.00000 0.12463 D81 0.13988 -0.00000 -0.00000 -0.00000 -0.00000 0.13988 D82 -3.00439 -0.00000 -0.00000 -0.00000 -0.00000 -3.00439 D83 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D84 0.01108 -0.00000 -0.00000 -0.00000 -0.00000 0.01108 D85 0.00347 0.00000 -0.00000 0.00000 -0.00000 0.00347 D86 -3.12783 -0.00000 -0.00000 -0.00000 -0.00000 -3.12783 D87 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D88 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D89 -0.00325 0.00000 0.00000 -0.00000 -0.00000 -0.00325 D90 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D91 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D92 -3.13952 -0.00000 -0.00000 -0.00000 -0.00000 -3.13952 D93 3.13012 0.00000 0.00000 0.00000 0.00000 3.13012 D94 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D95 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D96 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D97 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D98 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D99 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D100 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D101 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D102 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D103 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.684557D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6835 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3507 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3763 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4107 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.343 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3368 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5501 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.56 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4766 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3977 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3857 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.37 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3808 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4064 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8554 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0362 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4015 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2594 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8339 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9296 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7925 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0366 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2166 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2416 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5396 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2824 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1898 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5278 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.536 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7793 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8334 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5268 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2937 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8716 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7338 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0858 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2652 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2218 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0393 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4997 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4624 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9327 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3371 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7073 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2715 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9283 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.323 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7753 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8577 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0938 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1016 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7591 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.8392 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2965 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6854 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.956 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2486 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3119 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4374 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7793 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7635 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3729 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8513 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3871 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7572 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4726 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2953 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2285 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5355 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.106 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3584 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5288 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8217 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.647 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6131 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.392 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9946 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3456 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7935 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8608 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5579 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9674 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4746 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5959 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1426 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2614 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0184 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9983 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4712 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2086 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0884 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3839 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1863 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8865 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2305 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1901 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6547 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6124 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3704 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6682 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6642 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2952 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1794 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8491 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1346 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1366 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8471 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5559 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3308 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0091 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9812 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1321 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4538 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7361 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1086 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6797 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9666 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1532 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0735 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4533 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6089 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1644 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.2154 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2073 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4339 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.1863 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8776 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8336 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7265 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2295 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.7038 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.3402 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.3551 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.1858 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.5127 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.9464 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.072 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.4689 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6707 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.7844 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4976 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9574 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 0.9819 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1047 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0395 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0833 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6894 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7299 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1139 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3054 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9114 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.4746 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5422 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0719 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9941 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.5031 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7554 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3015 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5326 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9468 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9352 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.479 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3145 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6314 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9169 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.7058 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.1411 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.0143 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.1388 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9547 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6347 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1988 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2117 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9637 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.062 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1861 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9123 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0805 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.881 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3427 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4578 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0527 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9582 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7486 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1569 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0654 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9899 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9708 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1047 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0551 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9557 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8691 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180441 5.338168 7.760458 2 9 0 -0.063500 7.397930 1.230976 3 9 0 2.938319 10.139871 4.857246 4 8 0 2.663964 5.910689 5.075116 5 1 0 1.715996 5.731226 5.008321 6 7 0 4.867710 6.189833 1.583763 7 7 0 4.824662 8.209076 2.604183 8 7 0 4.672596 7.215069 3.507201 9 7 0 1.848554 7.718614 8.777533 10 7 0 -0.029270 9.145148 16.000730 11 6 0 4.941009 7.542511 1.470456 12 6 0 4.689792 6.023167 2.881701 13 6 0 4.373706 7.506230 4.884245 14 6 0 2.863076 7.304257 5.167258 15 6 0 2.032187 8.087059 4.104001 16 6 0 1.298474 7.379737 3.148425 17 6 0 0.638302 8.089918 2.154555 18 6 0 0.642914 9.487186 2.119256 19 6 0 1.402614 10.182103 3.046656 20 6 0 2.093676 9.476887 3.996336 21 6 0 2.496987 7.835108 6.495643 22 6 0 2.162853 7.110114 7.622337 23 6 0 1.773275 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764929 25 6 0 1.282702 7.313252 11.110459 26 6 0 1.203808 6.432587 12.198489 27 6 0 0.865463 6.899594 13.459689 28 6 0 0.602393 8.263862 13.645601 29 6 0 0.681063 9.154460 12.564783 30 6 0 1.019750 8.676974 11.308899 31 6 0 0.254086 8.749669 14.944444 32 1 0 5.092426 8.051179 0.528089 33 1 0 4.570510 5.088874 3.409373 34 1 0 1.273322 6.296726 3.123528 35 1 0 0.011994 9.984564 1.381548 36 1 0 2.493635 8.913003 6.617227 37 1 0 1.635852 4.616030 10.003423 38 1 0 1.414744 5.375672 12.074553 39 1 0 0.806944 6.216509 14.300407 40 1 0 0.476035 10.209188 12.715596 41 1 0 1.083193 9.355375 10.465039 42 1 0 4.663206 8.536911 5.076180 43 1 0 4.937430 6.834699 5.535873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205001 0.000000 3 F 5.662099 5.447843 0.000000 4 O 2.787945 4.942506 4.243667 0.000000 5 H 2.818592 4.495870 4.577450 0.967116 0.000000 6 N 6.789574 5.089282 5.480970 4.138111 4.676668 7 N 6.466931 5.141769 3.516042 4.007082 4.645797 8 N 5.274827 5.257875 3.658525 2.862581 3.632718 9 N 2.609810 7.791618 4.734841 4.200163 4.263125 10 N 9.342269 14.872780 11.574683 11.708299 11.641901 11 C 7.214153 5.012322 4.714593 4.565233 5.118394 12 C 5.528864 5.216191 4.890570 2.987926 3.667589 13 C 4.217050 5.748644 2.999521 2.346358 3.198352 14 C 3.325084 4.905909 2.853502 1.410732 1.953326 15 C 4.576905 3.622303 2.366958 2.465521 2.543172 16 C 5.120227 2.352003 3.636963 2.781152 2.520144 17 C 6.432454 1.350694 4.098405 4.169175 3.856012 18 C 7.169484 2.377615 3.632007 5.060937 4.858543 19 C 6.803577 3.632879 2.374534 4.893939 4.874080 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870600 2.862002 2.397742 2.692284 22 C 1.777408 6.774141 4.174506 2.859731 2.988995 23 C 1.683503 8.573712 6.591641 4.422020 4.384916 24 C 2.564108 8.719660 6.053876 4.890271 4.885286 25 C 3.991165 9.971139 7.059286 6.348262 6.318753 26 C 4.674150 11.082613 8.405138 7.290190 7.242428 27 C 6.053796 12.274068 9.423278 8.632126 8.574037 28 C 6.759055 12.462591 9.284996 9.123634 9.069562 29 C 6.316150 11.493258 8.091500 8.399349 8.360008 30 C 5.008618 10.216355 6.888019 7.015398 6.989955 31 C 8.182837 13.783587 10.530401 10.548504 10.486883 32 H 8.255135 5.244460 5.267296 5.581629 6.070827 33 H 4.970566 5.617046 5.502086 2.661766 3.334292 34 H 4.821081 2.565443 4.532963 2.427264 2.016977 35 H 8.184232 2.592113 4.546204 6.105067 5.843628 36 H 3.766233 6.151918 2.191000 3.379498 3.649248 37 H 2.418460 9.358558 7.661095 5.198208 5.118704 38 H 4.381679 11.129146 8.781138 7.130140 7.081581 39 H 6.740097 13.151558 10.445517 9.415309 9.349050 40 H 7.154385 11.835995 8.235370 9.035544 8.999541 41 H 4.965548 9.508650 5.958546 6.589079 6.581084 42 H 4.858130 6.198760 2.364878 3.300607 4.069708 43 H 3.845696 6.622588 3.921880 2.496946 3.445810 6 7 8 9 10 6 N 0.000000 7 N 2.262841 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950019 6.870809 6.000431 0.000000 10 N 15.510101 14.279508 13.487810 7.598408 0.000000 11 C 1.359393 1.320297 2.080287 7.936477 15.440239 12 C 1.320635 2.207578 1.346171 6.760769 14.287240 13 C 3.587495 2.428176 1.438875 4.645340 12.068491 14 C 4.254637 3.351995 2.457257 3.772934 11.363039 15 C 4.241610 3.172106 2.843994 4.691628 12.120285 16 C 4.074737 3.663059 3.397137 5.666064 13.040756 17 C 4.671619 4.212123 4.344024 6.742878 13.902363 18 C 5.385925 4.399516 4.829829 6.993859 13.901947 19 C 5.484995 3.974800 4.439389 6.253846 13.074158 20 C 4.931582 3.317186 3.464954 5.100142 12.195180 21 C 5.696826 4.549878 3.748135 2.375090 9.921938 22 C 6.680385 5.785742 4.821221 1.342957 8.896305 23 C 8.422658 7.916994 6.777309 2.307096 7.766853 24 C 8.819728 7.956023 6.964638 1.336803 6.853331 25 C 10.240717 9.257684 8.325297 2.434554 5.384409 26 C 11.231898 10.407556 9.390595 3.711133 4.830683 27 C 12.552265 11.628930 10.660480 4.853850 3.507128 28 C 12.960805 11.821314 10.975139 5.054533 2.592739 29 C 12.120224 10.829438 10.086297 4.215206 3.508616 30 C 10.750392 9.511486 8.737674 2.830757 4.830415 31 C 14.364751 13.170590 12.356729 6.452612 1.162942 32 H 2.151640 2.099237 3.122570 8.870548 16.334967 33 H 2.152508 3.232427 2.130892 6.568235 14.005485 34 H 3.911768 4.066794 3.541980 5.858364 13.252644 35 H 6.165943 5.273421 5.823205 7.950350 14.643319 36 H 6.195777 4.694010 4.159702 2.551395 9.719519 37 H 9.154913 8.821975 7.627433 3.342765 7.697612 38 H 11.074407 10.456750 9.348610 4.067912 5.631074 39 H 13.349291 12.526533 11.507984 5.817509 3.488163 40 H 12.623776 11.187121 10.553218 4.857480 3.489931 41 H 10.159739 8.780983 8.116418 2.472336 5.650278 42 H 4.212786 2.498862 2.051597 4.721429 11.905254 43 H 4.004982 3.239820 2.080944 4.564080 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088811 0.000000 13 C 3.460796 2.511885 0.000000 14 C 4.247460 3.194034 1.550127 0.000000 15 C 3.961482 3.580018 2.535518 1.560023 0.000000 16 C 4.013744 3.662302 3.533570 2.555262 1.397056 17 C 4.391006 4.605949 4.663168 3.826651 2.396510 18 C 4.761967 5.381261 5.048580 4.357134 2.798151 19 C 4.687440 5.303725 4.400502 3.861593 2.429722 20 C 4.269566 4.462108 3.141720 2.585219 1.395347 21 C 5.595656 4.599141 2.495363 1.476628 2.449382 22 C 6.763931 5.480921 3.541458 2.560354 3.653790 23 C 8.768797 7.148253 5.574849 4.718505 5.890024 24 C 8.955314 7.573816 5.634295 4.780425 5.809532 25 C 10.313362 8.999169 6.953940 6.149740 7.088791 26 C 11.414434 9.956016 8.043577 7.276757 8.303267 27 C 12.679320 11.282174 9.285151 8.539241 9.502643 28 C 12.945196 11.729837 9.568603 8.826881 9.649752 29 C 11.992899 10.937869 8.680031 7.931445 8.634218 30 C 10.651678 9.567108 7.341378 6.557588 7.299560 31 C 14.316873 13.138457 10.941892 10.222006 11.005267 32 H 1.081538 3.132800 4.448553 5.200941 4.706750 33 H 3.149128 1.079616 2.838590 3.303546 3.989324 34 H 4.211479 3.435925 3.765024 2.778357 2.177727 35 H 5.501519 6.310699 6.118460 5.444659 3.885029 36 H 5.861497 5.208494 2.918374 2.197035 2.685410 37 H 9.607283 7.875627 6.484989 5.667551 6.856261 38 H 11.383172 9.780271 8.061964 7.316271 8.441715 39 H 13.544609 12.062368 10.151319 9.424717 10.438720 40 H 12.389526 11.488429 9.155756 8.432912 9.004700 41 H 9.953480 9.034278 6.737364 5.953281 6.555305 42 H 3.750634 3.336967 1.087636 2.183621 2.840733 43 H 4.126576 2.786491 1.092410 2.158544 3.472622 16 17 18 19 20 16 C 0.000000 17 C 1.388510 0.000000 18 C 2.435219 1.397722 0.000000 19 C 2.806147 2.399428 1.385686 0.000000 20 C 2.397777 2.726527 2.372393 1.369959 0.000000 21 C 3.584364 4.729131 5.031870 4.312952 3.017389 22 C 4.564618 5.760287 6.184221 5.563447 4.330621 23 C 6.533943 7.766882 8.368446 7.893246 6.709308 24 C 6.646972 7.776488 8.151183 7.506295 6.358057 25 C 7.962327 9.012584 9.272381 8.559767 7.479956 26 C 9.099985 10.195448 10.546854 9.892141 8.794029 27 C 10.331516 11.369896 11.634028 10.931362 9.884635 28 C 10.557316 11.492418 11.591152 10.800817 9.838886 29 C 9.602013 10.464603 10.450895 9.600596 8.690093 30 C 8.267638 9.181075 9.232984 8.406941 7.434161 31 C 11.921138 12.812655 12.852259 12.038619 11.125376 32 H 4.659513 4.741952 4.938834 4.949619 4.801446 33 H 4.002795 5.103243 6.036188 6.009003 5.072859 34 H 1.083589 2.134876 3.403676 3.888287 3.398264 35 H 3.400296 2.139974 1.090714 2.178400 3.380569 36 H 3.976419 4.902568 4.897612 3.943339 2.710535 37 H 7.398844 8.641049 9.320632 8.912474 7.740971 38 H 9.149074 10.313890 10.798528 10.227651 9.085070 39 H 11.223253 12.290639 12.613671 11.946869 10.883916 40 H 10.010643 10.772800 10.622220 9.713274 8.898231 41 H 7.581711 8.418043 8.358428 7.471139 6.548279 42 H 4.046815 4.993551 5.080273 4.178168 2.941446 43 H 4.386226 5.611719 6.095230 5.467746 4.175916 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423597 0.000000 24 C 3.522986 2.222104 1.406402 0.000000 25 C 4.800348 3.603183 2.553481 1.469182 0.000000 26 C 6.013471 4.724403 3.018532 2.505745 1.402001 27 C 7.213529 5.983496 4.403317 3.775117 2.421587 28 C 7.409130 6.328182 5.213435 4.260629 2.791670 29 C 6.470914 5.550030 4.968814 3.755114 2.422205 30 C 5.104742 4.165630 3.793546 2.476284 1.402947 31 C 8.789156 7.742402 6.617734 5.690403 4.221467 32 H 6.511121 7.732810 9.799174 9.935429 11.271428 33 H 4.622377 5.256547 6.611723 7.215734 8.663964 34 H 3.903221 4.657483 6.333865 6.673755 8.051365 35 H 6.078595 7.199729 9.345624 9.099379 10.168693 36 H 1.084736 2.090472 4.457925 3.863609 4.920843 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192278 4.836340 2.714490 2.745078 2.168208 39 H 8.148033 6.872674 5.059810 4.653289 3.406605 40 H 6.957608 6.196040 5.915503 4.625183 3.407877 41 H 4.479523 3.779924 4.067562 2.667074 2.150962 42 H 2.683265 3.843232 6.015477 5.831557 7.024078 43 H 2.806732 3.482451 5.160897 5.363814 6.682969 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410270 1.401783 0.000000 29 C 2.795716 2.432958 1.402684 0.000000 30 C 2.421265 2.794421 2.409362 1.385622 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407233 13.653558 13.866317 12.866987 11.541411 33 H 9.507303 10.863468 11.428336 10.746084 9.374693 34 H 9.076245 10.361758 10.725381 9.882040 8.528199 35 H 11.447409 12.495077 12.398241 11.233943 10.063680 36 H 6.242324 7.316013 7.307272 6.222310 4.923396 37 H 2.881815 4.213542 5.257392 5.298069 4.309886 38 H 1.084861 2.131349 3.386701 3.880445 3.411868 39 H 2.149941 1.084820 2.159228 3.414644 3.879214 40 H 3.880692 3.414491 2.159901 1.085003 2.149908 41 H 3.400307 3.878943 3.396843 2.147324 1.084597 42 H 8.192857 9.348096 9.486819 8.504000 7.220885 43 H 7.648012 8.909097 9.306060 8.538357 7.215957 31 32 33 34 35 31 C 0.000000 32 H 15.222638 0.000000 33 H 12.848766 4.165267 0.000000 34 H 12.115685 4.939631 3.523076 0.000000 35 H 13.621149 5.502468 6.989987 4.269144 0.000000 36 H 8.624662 6.676381 5.406266 4.532108 5.892293 37 H 6.588622 10.655051 7.233070 7.091483 10.285660 38 H 4.579002 12.409855 9.226400 8.999399 11.728169 39 H 2.671579 14.539880 11.578023 11.186893 13.480619 40 H 2.673429 13.209973 11.383678 10.389937 11.345767 41 H 4.595581 10.794344 8.952477 7.955456 9.168051 42 H 10.810562 4.594050 3.830900 4.508058 6.113900 43 H 10.682792 5.155749 2.775705 4.419786 7.172168 36 37 38 39 40 36 H 0.000000 37 H 5.537698 0.000000 38 H 6.592353 2.217098 0.000000 39 H 8.315483 4.659688 2.455780 0.000000 40 H 6.552931 6.323328 4.965379 4.308436 0.000000 41 H 4.121977 4.793737 4.305636 4.963753 2.482467 42 H 2.687622 6.986838 8.338055 10.263595 8.870715 43 H 3.385383 5.981799 7.569175 9.708766 9.101629 41 42 43 41 H 0.000000 42 H 6.521211 0.000000 43 H 6.745787 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401097 0.0577762 0.0549485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04381 -24.75431 -24.75015 -19.23595 -14.46804 Alpha occ. eigenvalues -- -14.41024 -14.39972 -14.38402 -14.36825 -10.32519 Alpha occ. eigenvalues -- -10.31530 -10.29699 -10.29536 -10.29367 -10.28881 Alpha occ. eigenvalues -- -10.28172 -10.28025 -10.27532 -10.27309 -10.26915 Alpha occ. eigenvalues -- -10.26067 -10.26020 -10.25014 -10.24914 -10.24837 Alpha occ. eigenvalues -- -10.24510 -10.24062 -10.22722 -10.21896 -10.19289 Alpha occ. eigenvalues -- -8.05885 -6.00503 -6.00133 -5.99952 -1.24005 Alpha occ. eigenvalues -- -1.22967 -1.11289 -1.09436 -1.02553 -0.93900 Alpha occ. eigenvalues -- -0.93471 -0.90813 -0.88791 -0.87102 -0.85991 Alpha occ. eigenvalues -- -0.85651 -0.82615 -0.79314 -0.79197 -0.76413 Alpha occ. eigenvalues -- -0.75419 -0.73780 -0.68856 -0.67790 -0.65188 Alpha occ. eigenvalues -- -0.64862 -0.63238 -0.62338 -0.61859 -0.60839 Alpha occ. eigenvalues -- -0.59492 -0.58218 -0.56475 -0.56079 -0.54538 Alpha occ. eigenvalues -- -0.53755 -0.52895 -0.51684 -0.50808 -0.50757 Alpha occ. eigenvalues -- -0.49236 -0.48331 -0.47453 -0.47182 -0.46773 Alpha occ. eigenvalues -- -0.46686 -0.45529 -0.45333 -0.44784 -0.44372 Alpha occ. eigenvalues -- -0.43770 -0.43444 -0.42905 -0.42466 -0.42276 Alpha occ. eigenvalues -- -0.41857 -0.39999 -0.39636 -0.38456 -0.38335 Alpha occ. eigenvalues -- -0.38198 -0.37659 -0.36785 -0.35723 -0.35265 Alpha occ. eigenvalues -- -0.34617 -0.33594 -0.33434 -0.32510 -0.32118 Alpha occ. eigenvalues -- -0.30543 -0.29578 -0.28902 -0.28030 -0.26841 Alpha occ. eigenvalues -- -0.26345 -0.24082 -0.19291 Alpha virt. eigenvalues -- -0.15792 -0.07695 -0.02777 -0.01758 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0.528754 4.876066 0.495238 30 C 0.500312 -0.062469 -0.044972 -0.039854 0.495238 4.965970 31 C 0.001110 0.005075 -0.040743 0.246883 -0.041158 0.004739 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004494 0.002263 0.000074 0.000001 0.000001 -0.000153 38 H -0.034837 0.374390 -0.028850 0.003262 0.000494 0.004058 39 H 0.002563 -0.026649 0.380283 -0.038301 0.003630 0.000521 40 H 0.002727 0.000445 0.003719 -0.039103 0.380824 -0.026935 41 H -0.038769 0.004179 0.000431 0.003402 -0.031914 0.378281 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000034 -0.000046 -0.000000 0.004042 2 F 0.000000 -0.000000 0.000000 -0.001004 0.000320 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019580 4 O 0.000000 0.000000 0.005276 0.008069 -0.000000 0.002605 5 H 0.000000 0.000000 -0.000200 0.000621 -0.000000 -0.000021 6 N 0.000000 -0.040921 -0.029228 0.000055 0.000000 -0.000000 7 N 0.000000 -0.047523 0.003063 -0.000053 -0.000001 -0.000010 8 N 0.000000 0.005350 -0.040843 0.000070 -0.000000 0.000042 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000686 10 N 0.889498 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404066 0.005372 -0.000029 0.000001 -0.000000 12 C 0.000000 0.005949 0.390924 0.001079 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001873 -0.000736 0.000001 -0.001283 14 C 0.000000 0.000002 -0.000445 -0.009531 0.000013 -0.023091 15 C -0.000000 0.000002 0.000151 -0.043428 0.000567 -0.008518 16 C -0.000000 0.000006 0.000074 0.360819 0.005392 -0.000204 17 C -0.000000 0.000007 -0.000000 -0.017225 -0.046344 0.000005 18 C -0.000000 0.000006 0.000000 0.006034 0.365813 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000125 -0.031493 0.000161 20 C 0.000000 0.000001 -0.000009 0.003354 0.002950 -0.000086 21 C -0.000000 -0.000000 0.000047 0.000540 0.000002 0.347793 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026094 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000442 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005075 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040743 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246883 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004739 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657240 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507083 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.469974 0.000105 0.000000 -0.000001 34 H -0.000000 0.000000 0.000105 0.532876 -0.000143 -0.000021 35 H 0.000000 0.000000 0.000000 -0.000143 0.560011 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000021 0.000000 0.465224 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005172 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005303 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000354 43 H 0.000000 0.000005 0.000985 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026885 0.000012 -0.000000 -0.000000 0.000079 -0.000020 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012194 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002859 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004436 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029429 9 N 0.003608 0.000022 0.000001 -0.000003 0.014812 0.000002 10 N 0.000000 -0.000000 0.000528 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000066 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374945 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029089 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006422 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001099 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001095 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000277 0.000199 23 C 0.361490 0.004197 0.000005 0.000001 0.000542 0.000000 24 C -0.006940 -0.009930 -0.000165 -0.000157 -0.011117 0.000000 25 C -0.004494 -0.034837 0.002563 0.002727 -0.038769 0.000000 26 C 0.002263 0.374390 -0.026649 0.000445 0.004179 0.000000 27 C 0.000074 -0.028850 0.380283 0.003719 0.000431 -0.000000 28 C 0.000001 0.003262 -0.038301 -0.039103 0.003402 0.000000 29 C 0.000001 0.000494 0.003630 0.380824 -0.031914 -0.000000 30 C -0.000153 0.004058 0.000521 -0.026935 0.378281 -0.000000 31 C 0.000000 -0.000194 -0.005172 -0.005303 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000354 37 H 0.429374 0.002356 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002356 0.519164 -0.003983 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003983 0.505196 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506847 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508081 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485582 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016760 43 1 S 0.001065 2 F -0.000000 3 F 0.000144 4 O -0.001496 5 H -0.000267 6 N 0.000082 7 N 0.002508 8 N -0.035231 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000849 13 C 0.385977 14 C -0.038716 15 C 0.005765 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002432 22 C 0.001172 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000985 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016760 43 H 0.496658 Mulliken charges: 1 1 S 0.451532 2 F -0.309181 3 F -0.322174 4 O -0.565932 5 H 0.359710 6 N -0.521612 7 N -0.286203 8 N -0.297209 9 N -0.494804 10 N -0.533506 11 C 0.186423 12 C 0.283630 13 C -0.072186 14 C 0.141932 15 C -0.009335 16 C -0.234411 17 C 0.345354 18 C -0.242886 19 C -0.211537 20 C 0.293086 21 C -0.063203 22 C 0.048633 23 C -0.342393 24 C 0.290510 25 C 0.054922 26 C -0.150704 27 C -0.114152 28 C 0.045680 29 C -0.108371 30 C -0.133444 31 C 0.288204 32 H 0.166219 33 H 0.193039 34 H 0.158759 35 H 0.142923 36 H 0.218239 37 H 0.236803 38 H 0.169948 39 H 0.181653 40 H 0.180464 41 H 0.176461 42 H 0.197582 43 H 0.201534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451532 2 F -0.309181 3 F -0.322174 4 O -0.206222 6 N -0.521612 7 N -0.286203 8 N -0.297209 9 N -0.494804 10 N -0.533506 11 C 0.352642 12 C 0.476669 13 C 0.326930 14 C 0.141932 15 C -0.009335 16 C -0.075652 17 C 0.345354 18 C -0.099963 19 C -0.211537 20 C 0.293086 21 C 0.155036 22 C 0.048633 23 C -0.105590 24 C 0.290510 25 C 0.054922 26 C 0.019245 27 C 0.067502 28 C 0.045680 29 C 0.072093 30 C 0.043016 31 C 0.288204 Electronic spatial extent (au): = 101934.3830 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5036 Y= -11.0355 Z= 8.6845 Tot= 14.0519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1046 YY= -341.8379 ZZ= -155.4853 XY= -12.3153 XZ= 42.8833 YZ= -27.3865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.0380 YY= -115.6953 ZZ= 70.6573 XY= -12.3153 XZ= 42.8833 YZ= -27.3865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7245 YYY= -5972.5782 ZZZ= -4908.1049 XYY= -598.3249 XXY= -1401.5739 XXZ= -1137.4705 XZZ= 113.9341 YZZ= -2169.1360 YYZ= -2025.8002 XYZ= 200.4784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7433.7165 YYYY= -84607.0527 ZZZZ= -108551.3570 XXXY= -8382.1243 XXXZ= -5456.0263 YYYX= -11133.6271 YYYZ= -38212.7297 ZZZX= -549.5043 ZZZY= -50363.5852 XXYY= -12485.0453 XXZZ= -12286.0996 YYZZ= -34956.5466 XXYZ= -8960.7822 YYXZ= -1156.7481 ZZXY= 95.0150 N-N= 2.815090310039D+03 E-N=-9.735028741740D+03 KE= 1.741021703439D+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=dmso)\\gaussian input\\0,1\S,2.1804406579,5 .3381681686,7.7604584994\F,-0.0635003841,7.3979297142,1.2309756717\F,2 .9383193794,10.1398705966,4.8572457519\O,2.6639643219,5.9106891995,5.0 75116446\H,1.7159957044,5.7312255184,5.0083213511\N,4.8677100585,6.189 8329665,1.5837631151\N,4.8246622107,8.2090757169,2.6041831413\N,4.6725 964753,7.2150691842,3.5072006805\N,1.848553752,7.7186140021,8.77753250 13\N,-0.0292700403,9.1451482837,16.0007297347\C,4.941009119,7.54251094 2,1.4704556341\C,4.6897918071,6.023167109,2.8817011364\C,4.3737055207, 7.5062300067,4.8842450457\C,2.8630755474,7.3042568471,5.1672579226\C,2 .032186897,8.0870589781,4.1040007806\C,1.2984741901,7.3797366812,3.148 4248626\C,0.6383017042,8.0899176185,2.1545554915\C,0.6429138087,9.4871 85841,2.1192556874\C,1.4026139885,10.182103089,3.0466557092\C,2.093675 522,9.4768867547,3.9963360289\C,2.4969870464,7.8351077468,6.4956434521 \C,2.1628532366,7.1101137903,7.6223367122\C,1.7732748514,5.4946050591, 9.3864741327\C,1.6381077027,6.8423697275,9.7649288521\C,1.2827015781,7 .3132520395,11.1104589926\C,1.2038080611,6.4325868335,12.198489492\C,0 .8654630493,6.8995935641,13.4596894902\C,0.602393127,8.2638616825,13.6 456011018\C,0.6810633662,9.1544604111,12.5647833903\C,1.0197496369,8.6 769743626,11.3088986462\C,0.254085652,8.7496688176,14.9444437889\H,5.0 924255852,8.0511791612,0.5280889923\H,4.5705100672,5.0888737024,3.4093 729422\H,1.2733221341,6.2967261784,3.123527759\H,0.0119941707,9.984564 1097,1.3815482125\H,2.493634686,8.9130032944,6.617227227\H,1.635851848 3,4.6160298038,10.0034230785\H,1.4147438189,5.3756720749,12.0745527055 \H,0.8069444475,6.216508654,14.3004070617\H,0.4760353321,10.2091884288 ,12.7155960438\H,1.0831926372,9.3553752342,10.4650391848\H,4.663206264 1,8.5369106054,5.0761798573\H,4.9374304603,6.8346985001,5.5358726922\\ Version=ES64L-G16RevA.03\HF=-1753.591473\RMSD=8.287e-09\RMSF=3.750e-07 \Dipole=0.1981169,-4.3416971,3.4167588\Quadrupole=33.4846215,-86.01661 7,52.5319955,-9.1561241,31.8826863,-20.3611724\PG=C01 [X(C21H13F2N5O1S 1)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 5 hours 24 minutes 9.4 seconds. Elapsed time: 0 days 1 hours 21 minutes 51.1 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 16:19:59 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-119215.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1804406579,5.3381681686,7.7604584994 F,0,-0.0635003841,7.3979297142,1.2309756717 F,0,2.9383193794,10.1398705966,4.8572457519 O,0,2.6639643219,5.9106891995,5.075116446 H,0,1.7159957044,5.7312255184,5.0083213511 N,0,4.8677100585,6.1898329665,1.5837631151 N,0,4.8246622107,8.2090757169,2.6041831413 N,0,4.6725964753,7.2150691842,3.5072006805 N,0,1.848553752,7.7186140021,8.7775325013 N,0,-0.0292700403,9.1451482837,16.0007297347 C,0,4.941009119,7.542510942,1.4704556341 C,0,4.6897918071,6.023167109,2.8817011364 C,0,4.3737055207,7.5062300067,4.8842450457 C,0,2.8630755474,7.3042568471,5.1672579226 C,0,2.032186897,8.0870589781,4.1040007806 C,0,1.2984741901,7.3797366812,3.1484248626 C,0,0.6383017042,8.0899176185,2.1545554915 C,0,0.6429138087,9.487185841,2.1192556874 C,0,1.4026139885,10.182103089,3.0466557092 C,0,2.093675522,9.4768867547,3.9963360289 C,0,2.4969870464,7.8351077468,6.4956434521 C,0,2.1628532366,7.1101137903,7.6223367122 C,0,1.7732748514,5.4946050591,9.3864741327 C,0,1.6381077027,6.8423697275,9.7649288521 C,0,1.2827015781,7.3132520395,11.1104589926 C,0,1.2038080611,6.4325868335,12.198489492 C,0,0.8654630493,6.8995935641,13.4596894902 C,0,0.602393127,8.2638616825,13.6456011018 C,0,0.6810633662,9.1544604111,12.5647833903 C,0,1.0197496369,8.6769743626,11.3088986462 C,0,0.254085652,8.7496688176,14.9444437889 H,0,5.0924255852,8.0511791612,0.5280889923 H,0,4.5705100672,5.0888737024,3.4093729422 H,0,1.2733221341,6.2967261784,3.123527759 H,0,0.0119941707,9.9845641097,1.3815482125 H,0,2.493634686,8.9130032944,6.617227227 H,0,1.6358518483,4.6160298038,10.0034230785 H,0,1.4147438189,5.3756720749,12.0745527055 H,0,0.8069444475,6.216508654,14.3004070617 H,0,0.4760353321,10.2091884288,12.7155960438 H,0,1.0831926372,9.3553752342,10.4650391848 H,0,4.6632062641,8.5369106054,5.0761798573 H,0,4.9374304603,6.8346985001,5.5358726922 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6835 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3507 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3763 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4107 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3206 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3462 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.343 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3368 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5501 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.56 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4766 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3977 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3857 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0907 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.37 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3808 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4064 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0823 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4692 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4029 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3868 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4027 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8554 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0362 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4015 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2594 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8339 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9296 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.7925 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0366 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2166 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2416 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5396 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2824 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1898 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5278 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.536 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7793 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8334 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5268 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2937 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8716 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7338 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0858 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2652 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.2218 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.0393 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.4997 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4624 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9327 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3371 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7073 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2715 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9283 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.323 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7753 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8577 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0938 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1016 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7591 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.8392 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.2965 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.6854 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.956 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.2486 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3119 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.4374 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7793 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7635 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.3729 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8513 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3871 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7572 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4726 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2953 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2285 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5355 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.106 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3584 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5288 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8217 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.647 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6131 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.392 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9946 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.3456 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.7935 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8608 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5579 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9674 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4746 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.5959 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1426 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2614 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0184 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9983 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4712 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.2086 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0884 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3839 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.1863 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.8865 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.2305 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1901 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6547 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6124 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3704 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6682 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.6642 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2952 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1794 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.8491 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.1346 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1366 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.8471 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5559 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.3308 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.0091 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.9812 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1321 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.4538 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7361 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.1086 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6797 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9666 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1532 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.0735 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.4533 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6089 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.1644 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.2154 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2073 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.4339 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.1863 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8776 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.8336 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7265 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.2295 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.7038 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.3402 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 8.3551 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.1858 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.5127 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.9464 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 132.072 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.4689 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.6707 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.7844 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4976 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9574 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 0.9819 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1047 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.0395 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0833 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6894 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.7299 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.1139 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3054 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9114 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.4746 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.5422 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0719 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9941 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.5031 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7554 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3015 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.5326 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.9468 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9352 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.479 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3145 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6314 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9169 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.7058 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.1411 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.0143 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.1388 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9547 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6347 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1988 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.2117 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9637 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.062 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1861 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9123 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0805 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.881 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.3427 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.4578 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0527 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9582 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7486 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1569 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0654 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9899 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9708 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.1047 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0551 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9557 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8691 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0315 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 2.180441 5.338168 7.760458 2 9 0 -0.063500 7.397930 1.230976 3 9 0 2.938319 10.139871 4.857246 4 8 0 2.663964 5.910689 5.075116 5 1 0 1.715996 5.731226 5.008321 6 7 0 4.867710 6.189833 1.583763 7 7 0 4.824662 8.209076 2.604183 8 7 0 4.672596 7.215069 3.507201 9 7 0 1.848554 7.718614 8.777533 10 7 0 -0.029270 9.145148 16.000730 11 6 0 4.941009 7.542511 1.470456 12 6 0 4.689792 6.023167 2.881701 13 6 0 4.373706 7.506230 4.884245 14 6 0 2.863076 7.304257 5.167258 15 6 0 2.032187 8.087059 4.104001 16 6 0 1.298474 7.379737 3.148425 17 6 0 0.638302 8.089918 2.154555 18 6 0 0.642914 9.487186 2.119256 19 6 0 1.402614 10.182103 3.046656 20 6 0 2.093676 9.476887 3.996336 21 6 0 2.496987 7.835108 6.495643 22 6 0 2.162853 7.110114 7.622337 23 6 0 1.773275 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764929 25 6 0 1.282702 7.313252 11.110459 26 6 0 1.203808 6.432587 12.198489 27 6 0 0.865463 6.899594 13.459689 28 6 0 0.602393 8.263862 13.645601 29 6 0 0.681063 9.154460 12.564783 30 6 0 1.019750 8.676974 11.308899 31 6 0 0.254086 8.749669 14.944444 32 1 0 5.092426 8.051179 0.528089 33 1 0 4.570510 5.088874 3.409373 34 1 0 1.273322 6.296726 3.123528 35 1 0 0.011994 9.984564 1.381548 36 1 0 2.493635 8.913003 6.617227 37 1 0 1.635852 4.616030 10.003423 38 1 0 1.414744 5.375672 12.074553 39 1 0 0.806944 6.216509 14.300407 40 1 0 0.476035 10.209188 12.715596 41 1 0 1.083193 9.355375 10.465039 42 1 0 4.663206 8.536911 5.076180 43 1 0 4.937430 6.834699 5.535873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205001 0.000000 3 F 5.662099 5.447843 0.000000 4 O 2.787945 4.942506 4.243667 0.000000 5 H 2.818592 4.495870 4.577450 0.967116 0.000000 6 N 6.789574 5.089282 5.480970 4.138111 4.676668 7 N 6.466931 5.141769 3.516042 4.007082 4.645797 8 N 5.274827 5.257875 3.658525 2.862581 3.632718 9 N 2.609810 7.791618 4.734841 4.200163 4.263125 10 N 9.342269 14.872780 11.574683 11.708299 11.641901 11 C 7.214153 5.012322 4.714593 4.565233 5.118394 12 C 5.528864 5.216191 4.890570 2.987926 3.667589 13 C 4.217050 5.748644 2.999521 2.346358 3.198352 14 C 3.325084 4.905909 2.853502 1.410732 1.953326 15 C 4.576905 3.622303 2.366958 2.465521 2.543172 16 C 5.120227 2.352003 3.636963 2.781152 2.520144 17 C 6.432454 1.350694 4.098405 4.169175 3.856012 18 C 7.169484 2.377615 3.632007 5.060937 4.858543 19 C 6.803577 3.632879 2.374534 4.893939 4.874080 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870600 2.862002 2.397742 2.692284 22 C 1.777408 6.774141 4.174506 2.859731 2.988995 23 C 1.683503 8.573712 6.591641 4.422020 4.384916 24 C 2.564108 8.719660 6.053876 4.890271 4.885286 25 C 3.991165 9.971139 7.059286 6.348262 6.318753 26 C 4.674150 11.082613 8.405138 7.290190 7.242428 27 C 6.053796 12.274068 9.423278 8.632126 8.574037 28 C 6.759055 12.462591 9.284996 9.123634 9.069562 29 C 6.316150 11.493258 8.091500 8.399349 8.360008 30 C 5.008618 10.216355 6.888019 7.015398 6.989955 31 C 8.182837 13.783587 10.530401 10.548504 10.486883 32 H 8.255135 5.244460 5.267296 5.581629 6.070827 33 H 4.970566 5.617046 5.502086 2.661766 3.334292 34 H 4.821081 2.565443 4.532963 2.427264 2.016977 35 H 8.184232 2.592113 4.546204 6.105067 5.843628 36 H 3.766233 6.151918 2.191000 3.379498 3.649248 37 H 2.418460 9.358558 7.661095 5.198208 5.118704 38 H 4.381679 11.129146 8.781138 7.130140 7.081581 39 H 6.740097 13.151558 10.445517 9.415309 9.349050 40 H 7.154385 11.835995 8.235370 9.035544 8.999541 41 H 4.965548 9.508650 5.958546 6.589079 6.581084 42 H 4.858130 6.198760 2.364878 3.300607 4.069708 43 H 3.845696 6.622588 3.921880 2.496946 3.445810 6 7 8 9 10 6 N 0.000000 7 N 2.262841 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950019 6.870809 6.000431 0.000000 10 N 15.510101 14.279508 13.487810 7.598408 0.000000 11 C 1.359393 1.320297 2.080287 7.936477 15.440239 12 C 1.320635 2.207578 1.346171 6.760769 14.287240 13 C 3.587495 2.428176 1.438875 4.645340 12.068491 14 C 4.254637 3.351995 2.457257 3.772934 11.363039 15 C 4.241610 3.172106 2.843994 4.691628 12.120285 16 C 4.074737 3.663059 3.397137 5.666064 13.040756 17 C 4.671619 4.212123 4.344024 6.742878 13.902363 18 C 5.385925 4.399516 4.829829 6.993859 13.901947 19 C 5.484995 3.974800 4.439389 6.253846 13.074158 20 C 4.931582 3.317186 3.464954 5.100142 12.195180 21 C 5.696826 4.549878 3.748135 2.375090 9.921938 22 C 6.680385 5.785742 4.821221 1.342957 8.896305 23 C 8.422658 7.916994 6.777309 2.307096 7.766853 24 C 8.819728 7.956023 6.964638 1.336803 6.853331 25 C 10.240717 9.257684 8.325297 2.434554 5.384409 26 C 11.231898 10.407556 9.390595 3.711133 4.830683 27 C 12.552265 11.628930 10.660480 4.853850 3.507128 28 C 12.960805 11.821314 10.975139 5.054533 2.592739 29 C 12.120224 10.829438 10.086297 4.215206 3.508616 30 C 10.750392 9.511486 8.737674 2.830757 4.830415 31 C 14.364751 13.170590 12.356729 6.452612 1.162942 32 H 2.151640 2.099237 3.122570 8.870548 16.334967 33 H 2.152508 3.232427 2.130892 6.568235 14.005485 34 H 3.911768 4.066794 3.541980 5.858364 13.252644 35 H 6.165943 5.273421 5.823205 7.950350 14.643319 36 H 6.195777 4.694010 4.159702 2.551395 9.719519 37 H 9.154913 8.821975 7.627433 3.342765 7.697612 38 H 11.074407 10.456750 9.348610 4.067912 5.631074 39 H 13.349291 12.526533 11.507984 5.817509 3.488163 40 H 12.623776 11.187121 10.553218 4.857480 3.489931 41 H 10.159739 8.780983 8.116418 2.472336 5.650278 42 H 4.212786 2.498862 2.051597 4.721429 11.905254 43 H 4.004982 3.239820 2.080944 4.564080 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088811 0.000000 13 C 3.460796 2.511885 0.000000 14 C 4.247460 3.194034 1.550127 0.000000 15 C 3.961482 3.580018 2.535518 1.560023 0.000000 16 C 4.013744 3.662302 3.533570 2.555262 1.397056 17 C 4.391006 4.605949 4.663168 3.826651 2.396510 18 C 4.761967 5.381261 5.048580 4.357134 2.798151 19 C 4.687440 5.303725 4.400502 3.861593 2.429722 20 C 4.269566 4.462108 3.141720 2.585219 1.395347 21 C 5.595656 4.599141 2.495363 1.476628 2.449382 22 C 6.763931 5.480921 3.541458 2.560354 3.653790 23 C 8.768797 7.148253 5.574849 4.718505 5.890024 24 C 8.955314 7.573816 5.634295 4.780425 5.809532 25 C 10.313362 8.999169 6.953940 6.149740 7.088791 26 C 11.414434 9.956016 8.043577 7.276757 8.303267 27 C 12.679320 11.282174 9.285151 8.539241 9.502643 28 C 12.945196 11.729837 9.568603 8.826881 9.649752 29 C 11.992899 10.937869 8.680031 7.931445 8.634218 30 C 10.651678 9.567108 7.341378 6.557588 7.299560 31 C 14.316873 13.138457 10.941892 10.222006 11.005267 32 H 1.081538 3.132800 4.448553 5.200941 4.706750 33 H 3.149128 1.079616 2.838590 3.303546 3.989324 34 H 4.211479 3.435925 3.765024 2.778357 2.177727 35 H 5.501519 6.310699 6.118460 5.444659 3.885029 36 H 5.861497 5.208494 2.918374 2.197035 2.685410 37 H 9.607283 7.875627 6.484989 5.667551 6.856261 38 H 11.383172 9.780271 8.061964 7.316271 8.441715 39 H 13.544609 12.062368 10.151319 9.424717 10.438720 40 H 12.389526 11.488429 9.155756 8.432912 9.004700 41 H 9.953480 9.034278 6.737364 5.953281 6.555305 42 H 3.750634 3.336967 1.087636 2.183621 2.840733 43 H 4.126576 2.786491 1.092410 2.158544 3.472622 16 17 18 19 20 16 C 0.000000 17 C 1.388510 0.000000 18 C 2.435219 1.397722 0.000000 19 C 2.806147 2.399428 1.385686 0.000000 20 C 2.397777 2.726527 2.372393 1.369959 0.000000 21 C 3.584364 4.729131 5.031870 4.312952 3.017389 22 C 4.564618 5.760287 6.184221 5.563447 4.330621 23 C 6.533943 7.766882 8.368446 7.893246 6.709308 24 C 6.646972 7.776488 8.151183 7.506295 6.358057 25 C 7.962327 9.012584 9.272381 8.559767 7.479956 26 C 9.099985 10.195448 10.546854 9.892141 8.794029 27 C 10.331516 11.369896 11.634028 10.931362 9.884635 28 C 10.557316 11.492418 11.591152 10.800817 9.838886 29 C 9.602013 10.464603 10.450895 9.600596 8.690093 30 C 8.267638 9.181075 9.232984 8.406941 7.434161 31 C 11.921138 12.812655 12.852259 12.038619 11.125376 32 H 4.659513 4.741952 4.938834 4.949619 4.801446 33 H 4.002795 5.103243 6.036188 6.009003 5.072859 34 H 1.083589 2.134876 3.403676 3.888287 3.398264 35 H 3.400296 2.139974 1.090714 2.178400 3.380569 36 H 3.976419 4.902568 4.897612 3.943339 2.710535 37 H 7.398844 8.641049 9.320632 8.912474 7.740971 38 H 9.149074 10.313890 10.798528 10.227651 9.085070 39 H 11.223253 12.290639 12.613671 11.946869 10.883916 40 H 10.010643 10.772800 10.622220 9.713274 8.898231 41 H 7.581711 8.418043 8.358428 7.471139 6.548279 42 H 4.046815 4.993551 5.080273 4.178168 2.941446 43 H 4.386226 5.611719 6.095230 5.467746 4.175916 21 22 23 24 25 21 C 0.000000 22 C 1.380833 0.000000 23 C 3.789276 2.423597 0.000000 24 C 3.522986 2.222104 1.406402 0.000000 25 C 4.800348 3.603183 2.553481 1.469182 0.000000 26 C 6.013471 4.724403 3.018532 2.505745 1.402001 27 C 7.213529 5.983496 4.403317 3.775117 2.421587 28 C 7.409130 6.328182 5.213435 4.260629 2.791670 29 C 6.470914 5.550030 4.968814 3.755114 2.422205 30 C 5.104742 4.165630 3.793546 2.476284 1.402947 31 C 8.789156 7.742402 6.617734 5.690403 4.221467 32 H 6.511121 7.732810 9.799174 9.935429 11.271428 33 H 4.622377 5.256547 6.611723 7.215734 8.663964 34 H 3.903221 4.657483 6.333865 6.673755 8.051365 35 H 6.078595 7.199729 9.345624 9.099379 10.168693 36 H 1.084736 2.090472 4.457925 3.863609 4.920843 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192278 4.836340 2.714490 2.745078 2.168208 39 H 8.148033 6.872674 5.059810 4.653289 3.406605 40 H 6.957608 6.196040 5.915503 4.625183 3.407877 41 H 4.479523 3.779924 4.067562 2.667074 2.150962 42 H 2.683265 3.843232 6.015477 5.831557 7.024078 43 H 2.806732 3.482451 5.160897 5.363814 6.682969 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410270 1.401783 0.000000 29 C 2.795716 2.432958 1.402684 0.000000 30 C 2.421265 2.794421 2.409362 1.385622 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407233 13.653558 13.866317 12.866987 11.541411 33 H 9.507303 10.863468 11.428336 10.746084 9.374693 34 H 9.076245 10.361758 10.725381 9.882040 8.528199 35 H 11.447409 12.495077 12.398241 11.233943 10.063680 36 H 6.242324 7.316013 7.307272 6.222310 4.923396 37 H 2.881815 4.213542 5.257392 5.298069 4.309886 38 H 1.084861 2.131349 3.386701 3.880445 3.411868 39 H 2.149941 1.084820 2.159228 3.414644 3.879214 40 H 3.880692 3.414491 2.159901 1.085003 2.149908 41 H 3.400307 3.878943 3.396843 2.147324 1.084597 42 H 8.192857 9.348096 9.486819 8.504000 7.220885 43 H 7.648012 8.909097 9.306060 8.538357 7.215957 31 32 33 34 35 31 C 0.000000 32 H 15.222638 0.000000 33 H 12.848766 4.165267 0.000000 34 H 12.115685 4.939631 3.523076 0.000000 35 H 13.621149 5.502468 6.989987 4.269144 0.000000 36 H 8.624662 6.676381 5.406266 4.532108 5.892293 37 H 6.588622 10.655051 7.233070 7.091483 10.285660 38 H 4.579002 12.409855 9.226400 8.999399 11.728169 39 H 2.671579 14.539880 11.578023 11.186893 13.480619 40 H 2.673429 13.209973 11.383678 10.389937 11.345767 41 H 4.595581 10.794344 8.952477 7.955456 9.168051 42 H 10.810562 4.594050 3.830900 4.508058 6.113900 43 H 10.682792 5.155749 2.775705 4.419786 7.172168 36 37 38 39 40 36 H 0.000000 37 H 5.537698 0.000000 38 H 6.592353 2.217098 0.000000 39 H 8.315483 4.659688 2.455780 0.000000 40 H 6.552931 6.323328 4.965379 4.308436 0.000000 41 H 4.121977 4.793737 4.305636 4.963753 2.482467 42 H 2.687622 6.986838 8.338055 10.263595 8.870715 43 H 3.385383 5.981799 7.569175 9.708766 9.101629 41 42 43 41 H 0.000000 42 H 6.521211 0.000000 43 H 6.745787 1.784389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401097 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1350737881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.0903100392 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-119215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2318. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2258 2136. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.34988598D-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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.23D+03 2.54D+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= 4.09D+02 4.38D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.46D+00 2.34D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.51D-02 1.35D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.70D-05 8.18D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.14D-07 2.50D-05. 52 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.62D-10 8.63D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.95D-13 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 827 with 132 vectors. Isotropic polarizability for W= 0.000000 655.44 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 -- -89.04381 -24.75431 -24.75015 -19.23595 -14.46804 Alpha occ. eigenvalues -- -14.41024 -14.39972 -14.38402 -14.36825 -10.32519 Alpha occ. eigenvalues -- -10.31530 -10.29699 -10.29536 -10.29367 -10.28881 Alpha occ. eigenvalues -- -10.28172 -10.28025 -10.27532 -10.27309 -10.26915 Alpha occ. eigenvalues -- -10.26067 -10.26020 -10.25014 -10.24914 -10.24837 Alpha occ. eigenvalues -- -10.24510 -10.24062 -10.22722 -10.21896 -10.19289 Alpha occ. eigenvalues -- -8.05885 -6.00503 -6.00133 -5.99952 -1.24005 Alpha occ. eigenvalues -- -1.22967 -1.11289 -1.09436 -1.02553 -0.93900 Alpha occ. eigenvalues -- -0.93471 -0.90813 -0.88791 -0.87102 -0.85991 Alpha occ. eigenvalues -- -0.85651 -0.82615 -0.79314 -0.79197 -0.76413 Alpha occ. 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0.06629 0.08720 0.09730 0.10385 Alpha virt. eigenvalues -- 0.10892 0.12042 0.12763 0.13759 0.14247 Alpha virt. eigenvalues -- 0.15059 0.15366 0.15773 0.16466 0.16999 Alpha virt. eigenvalues -- 0.17314 0.17613 0.17735 0.18449 0.19236 Alpha virt. eigenvalues -- 0.19827 0.20427 0.20780 0.22031 0.22270 Alpha virt. eigenvalues -- 0.23074 0.23949 0.24795 0.25660 0.26782 Alpha virt. eigenvalues -- 0.27238 0.28644 0.29368 0.30053 0.30399 Alpha virt. eigenvalues -- 0.32275 0.32629 0.34316 0.34843 0.35372 Alpha virt. eigenvalues -- 0.36168 0.37257 0.38366 0.39833 0.40062 Alpha virt. eigenvalues -- 0.41172 0.43166 0.44465 0.45271 0.46538 Alpha virt. eigenvalues -- 0.47487 0.48571 0.49179 0.49694 0.50112 Alpha virt. eigenvalues -- 0.50543 0.51458 0.52347 0.53125 0.53234 Alpha virt. eigenvalues -- 0.53734 0.53999 0.54745 0.54989 0.55659 Alpha virt. eigenvalues -- 0.56004 0.56498 0.57085 0.57761 0.57923 Alpha virt. eigenvalues -- 0.58754 0.59236 0.59408 0.59693 0.60141 Alpha virt. eigenvalues -- 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0.001110 0.005075 -0.040743 0.246883 -0.041158 0.004739 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004494 0.002263 0.000074 0.000001 0.000001 -0.000153 38 H -0.034837 0.374390 -0.028850 0.003262 0.000494 0.004058 39 H 0.002563 -0.026649 0.380283 -0.038301 0.003630 0.000521 40 H 0.002727 0.000445 0.003719 -0.039103 0.380824 -0.026935 41 H -0.038769 0.004179 0.000431 0.003402 -0.031914 0.378281 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000034 -0.000046 -0.000000 0.004042 2 F 0.000000 -0.000000 0.000000 -0.001004 0.000320 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019580 4 O 0.000000 0.000000 0.005276 0.008069 -0.000000 0.002605 5 H 0.000000 0.000000 -0.000200 0.000621 -0.000000 -0.000021 6 N 0.000000 -0.040921 -0.029228 0.000055 0.000000 -0.000000 7 N 0.000000 -0.047523 0.003063 -0.000053 -0.000001 -0.000010 8 N 0.000000 0.005350 -0.040843 0.000070 -0.000000 0.000042 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000686 10 N 0.889498 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404066 0.005372 -0.000029 0.000001 -0.000000 12 C 0.000000 0.005949 0.390924 0.001079 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001873 -0.000736 0.000001 -0.001283 14 C 0.000000 0.000002 -0.000445 -0.009531 0.000013 -0.023091 15 C -0.000000 0.000002 0.000151 -0.043428 0.000567 -0.008518 16 C -0.000000 0.000006 0.000074 0.360819 0.005392 -0.000204 17 C -0.000000 0.000007 -0.000000 -0.017225 -0.046344 0.000005 18 C -0.000000 0.000006 0.000000 0.006034 0.365813 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000125 -0.031493 0.000161 20 C 0.000000 0.000001 -0.000009 0.003354 0.002950 -0.000086 21 C -0.000000 -0.000000 0.000047 0.000540 0.000002 0.347793 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026094 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000442 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005075 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040743 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246883 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004739 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657241 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507083 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.469974 0.000105 0.000000 -0.000001 34 H -0.000000 0.000000 0.000105 0.532876 -0.000143 -0.000021 35 H 0.000000 0.000000 0.000000 -0.000143 0.560011 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000021 0.000000 0.465224 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005172 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005303 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000354 43 H 0.000000 0.000005 0.000985 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026885 0.000012 -0.000000 -0.000000 0.000079 -0.000020 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012194 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002859 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004436 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029429 9 N 0.003608 0.000022 0.000001 -0.000003 0.014812 0.000002 10 N 0.000000 -0.000000 0.000528 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000066 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374945 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029089 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006422 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001099 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001095 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000277 0.000199 23 C 0.361490 0.004197 0.000005 0.000001 0.000542 0.000000 24 C -0.006940 -0.009930 -0.000165 -0.000157 -0.011117 0.000000 25 C -0.004494 -0.034837 0.002563 0.002727 -0.038769 0.000000 26 C 0.002263 0.374390 -0.026649 0.000445 0.004179 0.000000 27 C 0.000074 -0.028850 0.380283 0.003719 0.000431 -0.000000 28 C 0.000001 0.003262 -0.038301 -0.039103 0.003402 0.000000 29 C 0.000001 0.000494 0.003630 0.380824 -0.031914 -0.000000 30 C -0.000153 0.004058 0.000521 -0.026935 0.378281 -0.000000 31 C 0.000000 -0.000194 -0.005172 -0.005303 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000354 37 H 0.429374 0.002356 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002356 0.519164 -0.003983 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003983 0.505196 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506847 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508081 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485582 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016760 43 1 S 0.001065 2 F -0.000000 3 F 0.000144 4 O -0.001496 5 H -0.000267 6 N 0.000082 7 N 0.002508 8 N -0.035231 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000849 13 C 0.385977 14 C -0.038716 15 C 0.005765 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002432 22 C 0.001172 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000985 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016760 43 H 0.496658 Mulliken charges: 1 1 S 0.451532 2 F -0.309181 3 F -0.322174 4 O -0.565932 5 H 0.359710 6 N -0.521612 7 N -0.286204 8 N -0.297209 9 N -0.494803 10 N -0.533505 11 C 0.186423 12 C 0.283630 13 C -0.072186 14 C 0.141932 15 C -0.009335 16 C -0.234411 17 C 0.345354 18 C -0.242886 19 C -0.211537 20 C 0.293086 21 C -0.063203 22 C 0.048633 23 C -0.342393 24 C 0.290510 25 C 0.054922 26 C -0.150704 27 C -0.114152 28 C 0.045680 29 C -0.108371 30 C -0.133444 31 C 0.288204 32 H 0.166219 33 H 0.193039 34 H 0.158759 35 H 0.142923 36 H 0.218239 37 H 0.236803 38 H 0.169948 39 H 0.181653 40 H 0.180464 41 H 0.176461 42 H 0.197582 43 H 0.201535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451532 2 F -0.309181 3 F -0.322174 4 O -0.206222 6 N -0.521612 7 N -0.286204 8 N -0.297209 9 N -0.494803 10 N -0.533505 11 C 0.352642 12 C 0.476669 13 C 0.326930 14 C 0.141932 15 C -0.009335 16 C -0.075652 17 C 0.345354 18 C -0.099963 19 C -0.211537 20 C 0.293086 21 C 0.155036 22 C 0.048633 23 C -0.105590 24 C 0.290510 25 C 0.054922 26 C 0.019245 27 C 0.067502 28 C 0.045680 29 C 0.072093 30 C 0.043017 31 C 0.288204 APT charges: 1 1 S 0.568176 2 F -0.839896 3 F -0.338916 4 O -0.534778 5 H 0.248912 6 N -0.631997 7 N -0.316029 8 N -0.408173 9 N 0.160372 10 N -0.628238 11 C 0.307929 12 C 0.428808 13 C 0.572565 14 C -0.066358 15 C 0.508723 16 C -0.296983 17 C 0.791439 18 C 0.723614 19 C -1.062318 20 C 0.058909 21 C 0.774262 22 C -0.205970 23 C -0.761925 24 C -0.224079 25 C 0.190672 26 C -0.186011 27 C 0.057685 28 C -0.110658 29 C -0.008979 30 C -0.223612 31 C 0.532290 32 H 0.075364 33 H 0.129584 34 H 0.127547 35 H -0.093335 36 H 0.085026 37 H 0.189149 38 H 0.100241 39 H 0.061009 40 H 0.065674 41 H 0.114955 42 H 0.068464 43 H -0.003112 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.568176 2 F -0.839896 3 F -0.338916 4 O -0.285867 6 N -0.631997 7 N -0.316029 8 N -0.408173 9 N 0.160372 10 N -0.628238 11 C 0.383293 12 C 0.558392 13 C 0.637917 14 C -0.066358 15 C 0.508723 16 C -0.169437 17 C 0.791439 18 C 0.630278 19 C -1.062318 20 C 0.058909 21 C 0.859287 22 C -0.205970 23 C -0.572776 24 C -0.224079 25 C 0.190672 26 C -0.085770 27 C 0.118694 28 C -0.110658 29 C 0.056694 30 C -0.108657 31 C 0.532290 Electronic spatial extent (au): = 101934.3829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5036 Y= -11.0355 Z= 8.6845 Tot= 14.0519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1046 YY= -341.8379 ZZ= -155.4852 XY= -12.3153 XZ= 42.8833 YZ= -27.3864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.0379 YY= -115.6953 ZZ= 70.6574 XY= -12.3153 XZ= 42.8833 YZ= -27.3864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7245 YYY= -5972.5779 ZZZ= -4908.1026 XYY= -598.3250 XXY= -1401.5739 XXZ= -1137.4705 XZZ= 113.9340 YZZ= -2169.1347 YYZ= -2025.7994 XYZ= 200.4783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7433.7162 YYYY= -84607.0491 ZZZZ= -108551.3117 XXXY= -8382.1242 XXXZ= -5456.0263 YYYX= -11133.6284 YYYZ= -38212.7213 ZZZX= -549.5071 ZZZY= -50363.5591 XXYY= -12485.0456 XXZZ= -12286.0997 YYZZ= -34956.5312 XXYZ= -8960.7824 YYXZ= -1156.7489 ZZXY= 95.0138 N-N= 2.815090310039D+03 E-N=-9.735028743740D+03 KE= 1.741021702187D+03 Exact polarizability: 214.811 -60.705 535.623 13.526-317.1951215.876 Approx polarizability: 286.267-185.3171252.722 202.402********2282.105 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 --- -5.7349 -2.1784 -0.0013 -0.0011 -0.0010 3.4668 Low frequencies --- 12.6691 12.8975 28.2810 Diagonal vibrational polarizability: 288.8698464 245.2299557 473.0609026 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 -- 12.3680 12.8219 28.1985 Red. masses -- 5.7141 5.2279 8.1143 Frc consts -- 0.0005 0.0005 0.0038 IR Inten -- 0.8551 0.1513 2.7591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.02 -0.00 -0.03 0.01 -0.01 -0.12 -0.08 0.01 2 9 0.13 0.01 -0.15 0.10 -0.06 -0.11 0.08 -0.05 -0.02 3 9 -0.08 0.02 0.01 -0.11 0.02 0.00 0.02 -0.08 0.05 4 8 -0.09 0.02 -0.00 -0.03 0.02 0.00 0.02 -0.09 0.00 5 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.03 -0.08 -0.02 6 7 0.04 -0.04 0.08 0.07 0.01 0.07 -0.10 0.29 -0.14 7 7 0.01 -0.03 0.05 -0.01 0.02 0.04 0.07 0.16 0.11 8 7 -0.02 -0.02 0.06 -0.01 0.03 0.05 0.01 0.06 -0.01 9 7 -0.07 0.01 0.00 -0.06 0.00 -0.00 -0.02 -0.06 -0.00 10 7 0.12 -0.04 0.06 0.13 -0.01 0.05 0.15 0.16 -0.01 11 6 0.05 -0.04 0.06 0.04 0.01 0.05 0.01 0.29 0.02 12 6 -0.01 -0.02 0.08 0.04 0.03 0.06 -0.09 0.14 -0.16 13 6 -0.07 0.00 0.04 -0.05 0.04 0.04 0.03 -0.08 0.02 14 6 -0.08 0.02 -0.00 -0.05 0.02 0.00 0.03 -0.09 0.02 15 6 -0.03 0.02 -0.04 -0.03 -0.00 -0.03 0.03 -0.08 0.02 16 6 0.02 0.02 -0.08 0.02 -0.02 -0.06 0.05 -0.07 0.00 17 6 0.07 0.01 -0.11 0.05 -0.04 -0.09 0.06 -0.06 -0.00 18 6 0.08 0.01 -0.12 0.01 -0.04 -0.09 0.05 -0.06 0.02 19 6 0.02 0.01 -0.08 -0.04 -0.02 -0.06 0.03 -0.07 0.04 20 6 -0.03 0.02 -0.04 -0.06 -0.00 -0.03 0.03 -0.07 0.04 21 6 -0.10 0.02 -0.01 -0.08 0.02 -0.01 0.02 -0.09 0.02 22 6 -0.08 0.02 -0.00 -0.06 0.01 -0.00 -0.03 -0.08 0.01 23 6 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.14 -0.06 0.01 24 6 -0.03 0.01 0.01 -0.04 -0.00 0.00 -0.08 -0.05 0.00 25 6 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.05 -0.01 -0.01 26 6 0.21 0.02 0.05 -0.20 -0.04 -0.03 -0.01 0.02 0.03 27 6 0.24 0.01 0.06 -0.16 -0.04 -0.02 0.04 0.06 0.02 28 6 0.06 -0.02 0.04 0.06 -0.01 0.03 0.04 0.07 -0.01 29 6 -0.15 -0.04 0.01 0.24 0.03 0.07 -0.02 0.03 -0.04 30 6 -0.17 -0.03 -0.00 0.20 0.03 0.06 -0.06 -0.01 -0.04 31 6 0.09 -0.03 0.05 0.10 -0.01 0.04 0.10 0.11 -0.01 32 1 0.08 -0.06 0.06 0.05 0.00 0.05 0.03 0.40 0.09 33 1 -0.03 -0.02 0.09 0.05 0.03 0.07 -0.16 0.08 -0.28 34 1 0.03 0.02 -0.08 0.05 -0.02 -0.06 0.05 -0.07 -0.01 35 1 0.12 0.01 -0.16 0.04 -0.06 -0.12 0.06 -0.05 0.02 36 1 -0.12 0.02 -0.01 -0.11 0.02 -0.01 0.05 -0.09 0.02 37 1 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.20 -0.05 0.01 38 1 0.36 0.05 0.06 -0.38 -0.08 -0.07 -0.00 0.02 0.05 39 1 0.40 0.03 0.09 -0.31 -0.07 -0.06 0.08 0.09 0.05 40 1 -0.29 -0.07 -0.01 0.41 0.05 0.11 -0.02 0.03 -0.07 41 1 -0.33 -0.05 -0.03 0.35 0.05 0.10 -0.10 -0.04 -0.07 42 1 -0.07 0.01 0.04 -0.07 0.05 0.03 0.04 -0.10 0.12 43 1 -0.09 0.01 0.07 -0.05 0.06 0.06 0.02 -0.15 -0.05 4 5 6 A A A Frequencies -- 30.0393 43.9998 47.5373 Red. masses -- 9.0618 7.1100 9.2039 Frc consts -- 0.0048 0.0081 0.0123 IR Inten -- 1.4917 2.1212 3.1978 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 -0.00 -0.07 0.14 -0.06 0.04 0.05 -0.11 0.00 2 9 -0.20 -0.02 0.16 -0.17 0.12 -0.00 0.14 0.13 -0.10 3 9 0.03 0.01 -0.05 0.02 -0.06 -0.02 -0.15 0.02 0.22 4 8 0.09 0.01 -0.03 -0.14 -0.05 -0.05 0.03 -0.01 -0.05 5 1 0.10 -0.02 -0.09 -0.15 -0.03 0.02 0.04 -0.03 -0.05 6 7 0.32 -0.04 0.10 0.14 0.07 0.03 0.08 -0.09 0.05 7 7 0.06 0.01 0.00 0.14 0.02 0.13 -0.18 -0.03 -0.07 8 7 0.10 0.03 0.04 -0.02 -0.02 0.06 -0.00 0.00 -0.01 9 7 -0.06 -0.00 -0.05 -0.08 -0.06 -0.02 0.01 -0.11 -0.01 10 7 0.23 0.02 0.02 -0.06 0.11 -0.07 0.04 0.24 -0.13 11 6 0.19 -0.03 0.04 0.23 0.07 0.11 -0.12 -0.08 -0.04 12 6 0.25 0.01 0.09 -0.02 0.01 -0.00 0.15 -0.03 0.06 13 6 0.04 0.06 0.02 -0.10 -0.08 0.05 -0.00 0.04 -0.02 14 6 0.05 0.01 -0.02 -0.12 -0.05 -0.03 0.01 -0.01 -0.00 15 6 0.01 -0.00 -0.00 -0.07 -0.02 -0.05 -0.02 0.02 0.04 16 6 -0.05 -0.01 0.05 -0.12 0.03 -0.04 0.06 0.06 -0.04 17 6 -0.13 -0.01 0.10 -0.10 0.07 -0.02 0.05 0.10 -0.00 18 6 -0.15 -0.01 0.10 -0.02 0.07 -0.02 -0.06 0.10 0.13 19 6 -0.09 -0.00 0.05 0.03 0.03 -0.03 -0.14 0.07 0.21 20 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 0.01 0.00 -0.03 -0.15 -0.05 -0.04 0.01 -0.08 0.01 22 6 -0.06 -0.00 -0.05 -0.06 -0.06 -0.01 0.02 -0.11 -0.00 23 6 -0.18 -0.01 -0.08 0.20 -0.05 0.05 0.03 -0.11 0.00 24 6 -0.12 -0.01 -0.06 0.06 -0.05 0.02 0.01 -0.11 -0.01 25 6 -0.09 -0.01 -0.06 0.05 -0.03 0.01 -0.00 -0.07 -0.02 26 6 -0.02 -0.00 -0.05 0.02 -0.00 0.02 -0.01 -0.01 0.02 27 6 0.05 0.00 -0.03 0.00 0.03 0.01 -0.00 0.05 -0.00 28 6 0.05 0.00 -0.02 0.01 0.03 -0.03 0.00 0.06 -0.07 29 6 -0.03 -0.01 -0.04 0.04 0.01 -0.04 -0.00 0.01 -0.12 30 6 -0.10 -0.01 -0.05 0.06 -0.02 -0.03 -0.01 -0.06 -0.09 31 6 0.14 0.01 -0.00 -0.03 0.07 -0.05 0.02 0.15 -0.10 32 1 0.20 -0.06 0.02 0.37 0.12 0.15 -0.23 -0.12 -0.08 33 1 0.31 0.02 0.13 -0.14 -0.01 -0.07 0.30 -0.02 0.12 34 1 -0.05 -0.01 0.04 -0.18 0.03 -0.03 0.15 0.06 -0.13 35 1 -0.22 -0.02 0.16 -0.00 0.11 -0.01 -0.08 0.12 0.16 36 1 0.03 0.00 -0.01 -0.23 -0.05 -0.05 -0.02 -0.08 0.06 37 1 -0.25 -0.01 -0.10 0.34 -0.04 0.09 0.05 -0.10 0.01 38 1 -0.01 0.00 -0.05 0.00 -0.01 0.05 -0.01 -0.02 0.06 39 1 0.11 0.01 -0.02 -0.03 0.04 0.02 0.00 0.09 0.03 40 1 -0.03 -0.01 -0.03 0.05 0.01 -0.07 -0.00 0.01 -0.17 41 1 -0.15 -0.01 -0.06 0.08 -0.04 -0.04 -0.01 -0.10 -0.13 42 1 -0.00 0.08 -0.00 -0.08 -0.10 0.11 -0.05 0.06 -0.04 43 1 0.05 0.10 0.05 -0.16 -0.12 0.06 0.03 0.08 -0.01 7 8 9 A A A Frequencies -- 60.5471 80.0404 91.3253 Red. masses -- 10.1918 6.1017 8.0115 Frc consts -- 0.0220 0.0230 0.0394 IR Inten -- 0.8167 0.2849 0.6579 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.02 0.04 0.04 0.04 0.00 0.04 0.02 0.10 2 9 -0.02 0.01 0.05 0.08 -0.01 -0.05 0.03 0.09 -0.10 3 9 0.09 0.01 -0.04 -0.10 0.03 0.07 0.05 -0.13 0.03 4 8 0.05 0.02 0.02 -0.02 0.00 0.01 -0.05 -0.11 -0.05 5 1 0.05 0.00 0.08 -0.02 0.03 0.00 -0.06 -0.09 0.02 6 7 -0.14 -0.03 0.01 -0.07 -0.05 -0.06 0.23 0.05 -0.12 7 7 -0.04 -0.01 -0.02 0.28 -0.07 0.01 -0.18 0.01 -0.06 8 7 0.00 0.01 0.01 0.00 -0.07 -0.04 -0.02 -0.05 -0.09 9 7 -0.20 -0.01 -0.04 0.03 0.05 -0.01 -0.04 0.07 -0.04 10 7 0.39 0.05 0.08 0.08 -0.07 0.05 0.03 -0.22 0.17 11 6 -0.12 -0.03 -0.01 0.23 -0.06 -0.01 -0.03 0.07 -0.07 12 6 -0.06 -0.00 0.03 -0.20 -0.05 -0.08 0.22 -0.02 -0.13 13 6 0.03 0.03 0.01 0.02 -0.04 -0.04 -0.02 -0.14 -0.07 14 6 0.03 0.03 0.02 0.03 0.00 -0.01 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.02 16 6 -0.01 0.01 0.04 0.08 -0.01 -0.05 -0.01 -0.03 -0.06 17 6 0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 0.03 -0.03 18 6 0.08 0.01 -0.03 -0.17 0.00 0.13 -0.02 0.04 0.06 19 6 0.11 0.01 -0.05 -0.21 0.01 0.15 -0.02 -0.02 0.10 20 6 0.07 0.01 -0.03 -0.09 0.01 0.07 -0.00 -0.07 0.04 21 6 -0.03 0.03 0.00 0.06 0.02 -0.01 -0.00 -0.07 -0.05 22 6 -0.02 0.01 -0.00 0.05 0.04 -0.00 -0.01 0.01 -0.00 23 6 0.13 -0.01 0.01 0.00 0.05 -0.01 0.02 0.10 0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 -0.02 0.12 0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 -0.04 0.13 0.01 26 6 -0.22 -0.04 -0.05 -0.05 0.02 -0.04 -0.04 0.10 -0.02 27 6 -0.15 -0.03 -0.04 -0.04 0.00 -0.03 -0.04 0.05 -0.00 28 6 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.04 0.05 0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.02 0.00 -0.04 0.08 0.08 30 6 -0.24 -0.04 -0.05 -0.05 0.03 -0.01 -0.04 0.12 0.05 31 6 0.15 0.01 0.03 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.17 -0.05 -0.03 0.42 -0.06 0.02 -0.11 0.13 -0.05 33 1 -0.04 0.01 0.05 -0.44 -0.05 -0.12 0.39 -0.06 -0.16 34 1 -0.05 0.01 0.08 0.19 -0.01 -0.11 -0.01 -0.03 -0.11 35 1 0.10 0.01 -0.04 -0.25 -0.01 0.19 -0.03 0.07 0.10 36 1 -0.14 0.03 -0.02 0.07 0.02 -0.02 0.00 -0.06 -0.10 37 1 0.26 -0.02 0.03 -0.01 0.05 -0.01 0.05 0.13 0.12 38 1 -0.25 -0.04 -0.06 -0.04 0.02 -0.05 -0.04 0.10 -0.04 39 1 -0.11 -0.02 -0.03 -0.04 -0.01 -0.04 -0.03 0.02 -0.03 40 1 -0.14 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.08 0.11 41 1 -0.27 -0.05 -0.06 -0.06 0.05 0.00 -0.05 0.15 0.08 42 1 0.03 0.03 -0.01 0.04 -0.04 -0.07 0.01 -0.16 0.00 43 1 0.03 0.04 0.01 0.02 -0.03 -0.03 -0.03 -0.20 -0.13 10 11 12 A A A Frequencies -- 103.1560 128.2328 138.7579 Red. masses -- 6.8487 7.7051 9.8130 Frc consts -- 0.0429 0.0746 0.1113 IR Inten -- 3.7517 1.1109 3.1452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.06 -0.05 0.02 0.04 0.01 2 9 -0.03 -0.02 0.02 0.05 -0.02 -0.07 0.17 -0.03 -0.06 3 9 -0.12 0.05 0.07 0.11 0.01 -0.17 0.21 0.01 -0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 0.02 0.03 0.03 5 1 -0.03 0.01 0.09 -0.21 0.12 0.03 0.02 0.03 0.06 6 7 0.19 -0.02 -0.09 0.05 0.05 0.00 0.10 -0.02 -0.09 7 7 0.01 0.00 -0.15 -0.10 -0.01 0.11 -0.02 -0.01 -0.13 8 7 -0.12 0.03 -0.15 0.01 -0.07 0.06 -0.10 0.01 -0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 -0.28 -0.00 -0.00 10 7 0.09 0.10 0.04 0.15 0.19 -0.03 -0.17 0.28 -0.07 11 6 0.19 -0.03 -0.12 -0.07 0.07 0.07 0.10 -0.03 -0.11 12 6 -0.01 0.01 -0.11 0.09 -0.03 -0.00 -0.01 0.00 -0.11 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 -0.00 0.02 -0.10 14 6 -0.04 0.02 0.01 -0.05 0.01 -0.00 0.02 0.03 0.02 15 6 -0.09 0.04 0.06 0.02 0.01 -0.04 -0.01 0.03 0.05 16 6 -0.11 0.03 0.07 0.04 0.01 -0.06 -0.00 0.01 0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.14 -0.00 -0.14 -0.15 -0.00 0.05 -0.11 0.00 0.10 19 6 0.11 0.00 -0.13 -0.13 -0.00 0.02 -0.08 0.00 0.07 20 6 -0.03 0.03 0.00 0.00 0.01 -0.06 0.03 0.02 0.00 21 6 0.10 -0.01 0.07 0.06 0.06 0.02 -0.05 0.04 0.02 22 6 0.13 -0.02 0.08 0.14 0.07 0.05 -0.17 0.04 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 0.00 -0.01 0.01 24 6 0.04 -0.03 0.06 0.15 0.00 0.04 -0.15 -0.03 0.02 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.03 -0.06 -0.08 0.06 26 6 -0.06 -0.03 0.06 -0.03 -0.07 0.02 0.01 -0.08 0.07 27 6 -0.08 -0.02 0.05 -0.12 -0.09 0.00 0.10 -0.10 0.11 28 6 -0.08 -0.02 0.04 -0.13 -0.09 0.00 0.11 -0.10 0.14 29 6 -0.08 -0.04 0.03 -0.12 -0.09 0.00 0.09 -0.09 0.15 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.02 -0.00 -0.08 0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.00 0.01 0.01 0.08 32 1 0.33 -0.05 -0.11 -0.14 0.13 0.10 0.17 -0.04 -0.11 33 1 -0.07 0.02 -0.10 0.19 -0.07 -0.05 -0.05 0.01 -0.10 34 1 -0.17 0.03 0.14 0.09 0.01 -0.09 0.04 0.01 0.04 35 1 0.28 -0.01 -0.26 -0.23 -0.01 0.11 -0.20 -0.01 0.17 36 1 0.15 -0.01 0.10 0.14 0.07 0.00 -0.07 0.05 0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 0.13 -0.03 0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.05 39 1 -0.09 -0.02 0.06 -0.15 -0.10 -0.01 0.14 -0.12 0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 0.11 -0.09 0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.15 0.02 0.02 -0.13 43 1 0.01 0.10 -0.16 -0.12 -0.25 0.04 0.05 0.03 -0.14 13 14 15 A A A Frequencies -- 159.3281 164.0562 178.7733 Red. masses -- 7.9228 8.8004 9.1008 Frc consts -- 0.1185 0.1396 0.1714 IR Inten -- 10.1734 18.4737 4.5885 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 -0.08 -0.02 0.08 -0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.13 -0.05 -0.13 -0.02 0.06 3 9 -0.16 0.06 0.20 -0.12 -0.16 0.14 -0.11 0.23 -0.08 4 8 -0.18 0.01 0.08 0.18 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.14 0.10 0.21 -0.18 -0.16 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.01 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.08 0.01 -0.02 0.05 -0.04 0.04 8 7 -0.02 -0.14 -0.00 0.12 0.03 0.01 0.15 -0.08 0.01 9 7 -0.11 0.08 -0.04 0.02 0.10 -0.01 -0.00 -0.08 0.00 10 7 -0.06 0.08 -0.12 0.00 0.31 -0.05 -0.12 0.03 0.08 11 6 -0.02 0.06 0.03 -0.04 -0.02 -0.02 -0.07 0.02 -0.01 12 6 0.08 -0.08 -0.10 0.01 0.02 0.03 0.09 -0.05 -0.05 13 6 0.01 -0.21 0.02 0.06 0.06 -0.00 0.09 -0.10 0.01 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.06 0.05 0.00 -0.07 15 6 0.04 0.03 0.05 0.04 -0.12 -0.11 0.15 0.10 -0.14 16 6 0.07 -0.01 0.07 0.03 -0.07 -0.15 0.19 0.09 -0.16 17 6 0.06 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.08 18 6 0.12 -0.04 -0.02 0.06 0.02 -0.03 -0.08 0.03 -0.09 19 6 0.07 -0.00 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.12 20 6 -0.01 0.03 0.07 -0.01 -0.11 -0.02 0.03 0.12 -0.11 21 6 0.04 0.09 0.00 -0.02 -0.02 -0.08 0.07 -0.08 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.07 -0.02 0.08 -0.09 0.02 23 6 0.01 0.06 -0.09 0.00 0.10 -0.01 -0.12 -0.05 0.06 24 6 -0.07 0.04 -0.07 0.03 0.10 -0.00 -0.11 -0.04 0.02 25 6 -0.04 -0.00 -0.06 0.02 0.03 0.04 -0.11 -0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.08 -0.07 -0.05 -0.02 -0.15 0.03 0.05 0.03 0.10 28 6 0.09 -0.07 -0.02 -0.05 -0.17 0.12 0.08 0.04 0.12 29 6 0.06 -0.04 0.00 -0.05 -0.11 0.17 0.04 0.01 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.13 -0.06 -0.01 0.07 31 6 0.04 -0.04 -0.05 -0.03 -0.06 0.08 0.02 0.04 0.11 32 1 -0.04 0.15 0.08 -0.10 -0.04 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.01 0.03 0.06 0.15 -0.08 -0.09 34 1 0.08 -0.00 0.09 -0.00 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.06 -0.07 0.08 0.06 -0.02 -0.17 0.01 -0.03 36 1 0.08 0.09 -0.03 -0.06 -0.01 -0.15 0.05 -0.08 0.03 37 1 0.06 0.04 -0.10 -0.01 0.10 -0.01 -0.19 -0.04 0.06 38 1 -0.00 -0.03 -0.13 0.04 -0.03 -0.07 -0.09 0.00 0.08 39 1 0.11 -0.09 -0.07 -0.01 -0.22 -0.03 0.09 0.03 0.10 40 1 0.08 -0.04 0.05 -0.07 -0.12 0.24 0.07 0.02 0.09 41 1 -0.03 0.01 -0.01 -0.03 0.07 0.19 -0.09 -0.00 0.07 42 1 0.15 -0.25 0.08 -0.03 0.08 -0.03 0.14 -0.12 0.05 43 1 -0.07 -0.32 -0.03 0.08 0.12 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.1747 227.7320 246.9862 Red. masses -- 7.6253 7.4526 7.0673 Frc consts -- 0.1625 0.2277 0.2540 IR Inten -- 5.9088 10.4216 3.9287 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.09 0.13 -0.00 -0.07 0.12 2 9 0.00 -0.08 0.12 0.13 -0.06 -0.01 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.03 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.06 0.01 -0.05 -0.15 -0.13 0.03 0.15 5 1 0.01 0.04 -0.08 -0.00 -0.08 0.06 -0.14 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.04 0.00 0.03 0.06 -0.02 0.07 7 7 0.01 -0.02 -0.05 0.03 -0.01 0.05 -0.10 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.04 -0.01 0.04 -0.19 0.12 -0.04 9 7 -0.15 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.02 10 7 0.16 0.03 0.07 0.04 0.11 -0.12 0.02 0.02 -0.11 11 6 0.00 -0.01 -0.05 -0.02 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.01 -0.01 0.03 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.01 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.01 -0.09 0.07 0.10 0.13 -0.01 -0.09 16 6 0.12 0.04 -0.00 -0.18 0.07 0.18 0.28 -0.03 -0.18 17 6 0.06 -0.01 0.02 -0.05 0.02 0.07 0.09 -0.02 -0.04 18 6 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.06 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.03 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.04 -0.06 -0.01 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.09 -0.03 0.03 -0.06 0.01 23 6 0.26 0.01 0.09 -0.06 0.09 0.09 -0.07 0.03 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.05 -0.00 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.08 -0.05 26 6 0.09 0.02 0.05 0.06 0.04 -0.17 0.02 0.01 -0.11 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.13 0.02 -0.07 -0.09 28 6 -0.21 -0.02 -0.01 -0.01 -0.15 -0.03 0.02 -0.08 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 0.00 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.07 -0.02 31 6 -0.11 -0.00 0.01 0.00 -0.15 -0.04 0.02 -0.09 -0.07 32 1 -0.00 0.00 -0.05 -0.04 0.01 0.04 0.17 -0.10 -0.04 33 1 0.03 -0.03 -0.07 0.00 -0.01 0.03 -0.16 0.12 0.12 34 1 0.16 0.04 0.00 -0.23 0.07 0.23 0.37 -0.03 -0.21 35 1 -0.05 -0.03 0.05 0.09 0.00 -0.10 -0.15 -0.01 0.17 36 1 -0.10 -0.04 -0.02 0.05 -0.12 -0.02 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.12 0.14 0.15 -0.14 0.06 0.11 38 1 0.13 0.03 0.08 0.11 0.07 -0.27 0.05 0.03 -0.17 39 1 -0.20 -0.02 -0.01 0.05 -0.21 -0.20 0.04 -0.10 -0.12 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 -0.00 -0.02 0.08 41 1 0.16 0.02 0.05 0.00 0.22 0.09 -0.01 0.10 -0.00 42 1 0.06 -0.02 -0.03 -0.06 -0.00 0.03 -0.12 0.08 0.01 43 1 0.05 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 276.8856 285.5162 293.3543 Red. masses -- 10.0243 5.8519 7.0354 Frc consts -- 0.4528 0.2811 0.3567 IR Inten -- 4.3375 5.9262 2.9858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.13 -0.03 0.02 -0.06 0.07 0.04 2 9 -0.09 0.19 -0.16 -0.00 0.01 -0.03 -0.02 0.04 0.01 3 9 -0.10 0.06 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.13 0.07 0.43 -0.10 0.04 0.08 0.31 -0.12 -0.09 5 1 0.15 0.04 0.22 -0.12 0.14 -0.02 0.37 -0.39 -0.14 6 7 0.00 0.02 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.06 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.10 -0.12 -0.01 0.12 0.05 -0.01 -0.22 -0.11 0.02 9 7 -0.14 -0.02 0.02 0.06 0.01 0.00 0.08 0.05 0.08 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.05 -0.08 11 6 -0.03 0.03 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.09 -0.08 -0.11 0.06 0.03 0.02 -0.11 -0.08 -0.05 13 6 0.12 -0.04 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.03 14 6 0.10 0.09 0.11 0.01 0.02 0.00 0.01 -0.07 0.03 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.03 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.02 18 6 -0.02 0.01 -0.08 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 20 6 -0.06 -0.02 -0.06 -0.02 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.08 0.08 0.11 0.08 -0.00 0.02 -0.09 -0.04 -0.01 22 6 -0.05 -0.00 0.04 -0.03 -0.02 -0.01 -0.01 0.05 0.06 23 6 -0.05 -0.01 0.11 0.30 0.03 0.11 0.08 0.03 0.06 24 6 -0.06 -0.01 0.04 0.13 0.03 0.03 0.08 0.02 0.05 25 6 0.05 -0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.02 -0.07 -0.09 -0.05 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.03 0.12 0.01 -0.04 29 6 0.02 -0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 -0.05 30 6 0.09 0.00 -0.04 -0.19 -0.01 -0.04 -0.09 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.18 -0.00 0.02 0.11 0.00 -0.05 32 1 -0.10 0.11 0.02 -0.08 -0.05 -0.07 0.14 0.11 0.15 33 1 0.15 -0.13 -0.18 0.08 0.05 0.05 -0.15 -0.12 -0.14 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.05 0.02 -0.03 35 1 0.00 -0.00 -0.11 0.02 -0.01 -0.03 -0.03 0.02 0.02 36 1 0.05 0.08 0.19 0.21 -0.01 0.09 -0.13 -0.02 -0.11 37 1 -0.03 0.01 0.14 0.51 0.04 0.18 0.11 0.03 0.06 38 1 0.14 -0.02 -0.02 -0.31 -0.04 -0.10 -0.16 -0.06 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.00 -0.01 -0.05 41 1 0.14 -0.02 -0.05 -0.29 -0.01 -0.06 -0.14 -0.08 -0.09 42 1 0.21 -0.04 -0.08 0.02 0.01 0.03 -0.05 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.02 0.06 0.05 22 23 24 A A A Frequencies -- 311.3652 345.3363 361.8620 Red. masses -- 10.2014 7.0337 5.0187 Frc consts -- 0.5827 0.4942 0.3872 IR Inten -- 11.4088 27.5312 27.2853 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.18 0.19 0.01 0.04 -0.06 -0.03 -0.01 0.01 2 9 0.00 -0.05 0.02 -0.07 0.15 -0.09 -0.04 -0.01 -0.01 3 9 0.02 -0.02 0.03 -0.05 0.26 -0.10 0.01 -0.16 -0.00 4 8 -0.12 -0.05 -0.27 -0.09 -0.21 0.04 0.03 0.12 -0.19 5 1 -0.16 0.01 0.15 -0.11 -0.12 0.05 0.01 0.16 -0.09 6 7 -0.07 -0.03 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.05 7 7 0.12 0.04 -0.10 -0.01 0.08 -0.07 -0.09 -0.01 0.07 8 7 0.16 0.08 -0.03 -0.04 0.14 -0.01 -0.12 -0.02 0.02 9 7 -0.09 0.10 0.17 -0.08 0.02 -0.03 -0.12 -0.01 -0.01 10 7 0.07 -0.12 -0.17 0.01 0.01 0.03 0.03 0.00 -0.01 11 6 -0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 0.08 0.06 0.02 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 -0.00 -0.01 -0.02 -0.01 -0.08 0.01 0.05 0.00 0.02 14 6 -0.04 -0.07 -0.02 0.03 -0.21 0.04 0.08 0.08 0.02 15 6 -0.00 0.00 0.00 0.04 -0.07 0.06 -0.02 0.02 -0.00 16 6 0.01 0.01 -0.02 0.01 -0.05 0.02 0.03 0.00 -0.04 17 6 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.01 -0.00 -0.04 18 6 -0.01 -0.00 0.00 0.04 -0.06 0.01 0.00 0.00 -0.06 19 6 0.01 -0.03 0.01 0.01 -0.13 0.03 -0.06 0.03 -0.02 20 6 0.02 -0.01 0.02 0.04 -0.05 0.06 -0.08 -0.00 -0.01 21 6 -0.02 -0.03 0.04 0.23 -0.09 0.03 0.32 0.01 0.12 22 6 -0.06 0.13 0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 -0.10 0.05 0.14 0.06 0.01 -0.04 0.09 -0.01 0.04 24 6 -0.07 0.02 0.12 -0.04 -0.00 -0.03 -0.07 -0.01 0.00 25 6 0.00 -0.13 0.10 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 0.03 -0.15 0.09 0.02 0.01 0.01 0.03 0.01 -0.00 27 6 0.00 -0.04 0.02 0.01 0.01 0.01 0.03 -0.00 -0.00 28 6 0.01 -0.01 -0.17 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 0.04 -0.02 -0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 0.06 -0.12 -0.08 0.03 -0.00 0.01 0.03 0.02 0.01 31 6 0.02 0.01 -0.22 -0.04 0.01 0.01 -0.04 -0.02 -0.02 32 1 -0.10 -0.09 -0.13 0.07 -0.13 -0.05 0.10 0.03 0.09 33 1 0.10 0.09 0.08 -0.09 0.16 0.21 -0.12 -0.02 0.01 34 1 0.02 0.01 -0.02 0.01 -0.05 0.04 0.06 0.00 -0.08 35 1 -0.02 0.03 0.03 0.05 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.01 -0.01 -0.09 0.54 -0.08 -0.04 0.65 0.00 0.24 37 1 -0.13 0.04 0.11 0.15 0.00 -0.03 0.24 -0.01 0.07 38 1 0.05 -0.15 0.12 0.03 0.01 0.02 0.04 0.02 -0.01 39 1 -0.04 0.08 0.11 0.03 0.01 0.01 0.05 0.00 -0.00 40 1 0.06 -0.02 -0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 0.11 -0.25 -0.17 0.05 0.00 0.02 0.07 0.03 0.02 42 1 -0.07 -0.01 0.08 -0.12 -0.08 0.19 0.16 -0.03 0.01 43 1 0.00 -0.02 -0.04 0.10 -0.12 -0.12 0.01 -0.07 -0.03 25 26 27 A A A Frequencies -- 380.4457 397.3027 404.3833 Red. masses -- 7.8704 4.1563 2.9000 Frc consts -- 0.6712 0.3865 0.2794 IR Inten -- 8.9594 87.5904 0.2871 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 2 9 0.05 -0.02 -0.20 -0.09 0.10 -0.08 0.00 -0.01 0.01 3 9 -0.05 0.04 0.21 0.07 0.08 0.00 0.00 0.00 0.00 4 8 0.00 0.05 -0.04 -0.07 0.09 -0.12 -0.01 -0.01 0.01 5 1 -0.01 0.07 0.06 -0.11 0.14 0.22 -0.00 -0.02 -0.01 6 7 0.02 0.01 0.01 -0.01 0.02 -0.06 -0.00 0.00 -0.01 7 7 -0.05 -0.00 0.02 0.02 -0.05 0.06 0.00 -0.01 0.01 8 7 -0.05 -0.01 0.00 0.03 -0.09 0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 -0.02 0.03 0.02 -0.00 0.00 0.00 12 6 -0.03 -0.01 0.00 0.04 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.06 0.16 -0.04 -0.02 0.02 -0.01 14 6 0.03 0.04 0.00 -0.02 0.06 0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.09 -0.04 0.00 0.06 -0.00 -0.00 -0.00 16 6 -0.09 0.00 0.04 0.06 -0.11 0.02 0.00 0.01 -0.01 17 6 -0.25 -0.06 0.07 0.05 -0.15 -0.01 -0.00 0.01 -0.00 18 6 -0.27 -0.06 0.20 0.08 -0.15 0.07 -0.00 0.01 0.00 19 6 0.29 -0.10 -0.21 0.01 -0.12 0.06 0.01 0.00 0.00 20 6 0.29 0.01 -0.14 0.01 -0.00 0.12 0.00 -0.00 -0.00 21 6 0.06 0.01 0.02 -0.03 0.03 0.02 0.01 -0.01 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 24 6 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.20 0.03 0.04 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.20 0.03 0.04 31 6 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 32 1 0.02 0.02 0.03 -0.06 0.09 0.05 -0.01 0.01 0.00 33 1 -0.04 -0.01 -0.01 0.06 -0.11 -0.13 0.01 -0.01 -0.01 34 1 -0.05 0.00 0.10 0.16 -0.11 0.09 0.00 0.01 -0.01 35 1 -0.46 0.03 0.43 0.07 -0.16 0.07 -0.01 0.01 0.01 36 1 0.09 0.01 0.04 -0.05 0.03 0.05 0.02 -0.01 -0.00 37 1 0.04 0.00 0.02 -0.01 -0.02 -0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.42 0.07 0.09 40 1 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.43 -0.07 -0.09 41 1 0.01 -0.00 0.00 -0.03 0.03 0.00 0.43 0.07 0.09 42 1 0.05 0.01 -0.01 -0.26 0.28 -0.35 -0.07 0.05 -0.06 43 1 0.02 0.00 -0.00 0.07 0.48 0.18 0.01 0.09 0.03 28 29 30 A A A Frequencies -- 409.3340 431.0665 442.3994 Red. masses -- 2.6084 9.3774 6.0510 Frc consts -- 0.2575 1.0266 0.6978 IR Inten -- 2.0777 431.8947 1.7548 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.06 -0.08 2 9 0.03 -0.08 0.05 0.18 0.26 0.16 0.02 0.02 0.02 3 9 0.01 -0.01 0.00 -0.24 -0.09 -0.19 -0.03 -0.00 -0.03 4 8 -0.04 -0.10 0.08 -0.09 0.01 -0.08 0.03 -0.03 -0.05 5 1 -0.02 -0.10 -0.10 -0.12 0.13 -0.07 0.06 -0.09 -0.21 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.02 -0.01 0.02 0.05 0.00 -0.05 8 7 0.03 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.13 0.20 10 7 0.01 0.00 0.00 -0.00 -0.01 0.00 0.06 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.05 12 6 0.03 -0.04 -0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.13 -0.05 0.00 0.07 -0.01 -0.02 -0.04 0.02 14 6 -0.04 -0.08 -0.00 0.02 -0.01 -0.02 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.00 -0.03 -0.02 0.05 16 6 0.02 0.06 -0.06 0.07 -0.20 0.13 0.04 -0.00 -0.02 17 6 -0.02 0.08 -0.03 0.12 0.01 0.30 0.01 0.02 0.02 18 6 -0.05 0.08 -0.01 -0.02 -0.03 0.14 -0.04 0.01 0.02 19 6 0.03 0.02 -0.01 0.08 0.18 -0.15 0.05 -0.01 -0.05 20 6 0.02 -0.01 -0.02 -0.05 -0.12 -0.26 -0.01 -0.02 -0.02 21 6 0.10 -0.04 0.02 0.00 -0.01 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.10 -0.18 0.01 24 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.15 0.13 -0.03 26 6 0.04 0.00 0.01 -0.00 -0.02 0.02 0.01 0.12 -0.08 27 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.09 0.01 -0.05 28 6 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.04 -0.03 29 6 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.05 0.10 0.07 30 6 -0.02 -0.01 -0.00 0.00 -0.03 0.00 -0.02 0.19 0.01 31 6 -0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.10 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.02 -0.04 -0.03 -0.06 33 1 0.05 -0.07 -0.07 -0.01 -0.03 -0.04 0.07 0.01 -0.01 34 1 -0.00 0.06 -0.12 0.05 -0.19 0.00 0.07 -0.00 -0.08 35 1 -0.05 0.13 0.03 -0.17 -0.31 0.08 -0.09 0.00 0.05 36 1 0.26 -0.04 0.01 -0.01 -0.01 -0.04 -0.17 0.01 0.07 37 1 0.09 0.00 0.01 -0.02 0.04 0.01 0.18 -0.29 -0.12 38 1 0.09 0.01 0.02 -0.01 -0.03 0.04 0.12 0.16 -0.19 39 1 -0.01 0.00 0.00 -0.03 0.01 0.02 0.21 -0.02 -0.07 40 1 0.10 0.02 0.01 -0.01 -0.01 -0.03 0.14 0.10 0.22 41 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.05 0.25 0.06 42 1 -0.43 0.28 -0.35 -0.17 0.15 -0.17 0.06 -0.08 0.11 43 1 0.11 0.52 0.16 0.12 0.25 0.07 -0.07 -0.13 -0.03 31 32 33 A A A Frequencies -- 462.8745 487.7688 517.4775 Red. masses -- 5.4875 4.9584 1.3505 Frc consts -- 0.6927 0.6951 0.2131 IR Inten -- 5.7936 17.3739 108.2222 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.00 0.03 -0.00 -0.02 0.02 0.01 2 9 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.04 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.06 0.01 -0.02 0.02 -0.01 -0.01 5 1 -0.01 -0.03 0.05 -0.11 0.14 0.24 -0.04 -0.08 0.96 6 7 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.10 -0.06 0.05 -0.02 -0.06 0.05 0.00 -0.02 -0.01 10 7 -0.11 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.02 0.05 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.00 -0.02 0.05 0.07 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.05 0.25 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.04 0.03 -0.04 -0.16 0.01 0.09 0.01 0.01 -0.01 17 6 -0.00 0.03 -0.02 -0.00 0.03 -0.01 0.04 0.02 -0.03 18 6 -0.05 0.03 -0.01 0.09 0.02 -0.09 -0.04 0.02 -0.01 19 6 0.04 -0.02 -0.05 -0.22 -0.03 0.19 0.01 -0.02 -0.03 20 6 -0.02 -0.01 0.00 0.19 -0.06 -0.13 -0.01 0.00 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.00 -0.01 0.01 0.02 -0.01 22 6 -0.11 -0.01 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.08 -0.04 -0.01 -0.07 0.01 0.01 -0.03 0.01 24 6 0.06 -0.07 0.06 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.28 0.11 0.06 0.01 0.04 0.01 0.00 -0.01 -0.05 26 6 0.02 0.05 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.04 27 6 -0.17 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.03 28 6 0.10 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.02 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.02 30 6 0.01 0.08 0.01 -0.00 0.05 0.00 0.00 -0.02 -0.03 31 6 0.29 -0.02 0.06 0.03 -0.04 0.00 -0.02 0.00 0.05 32 1 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.48 0.01 0.25 -0.04 0.02 0.10 35 1 -0.10 0.06 0.04 0.20 0.04 -0.17 -0.12 0.03 0.06 36 1 0.17 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 -0.04 37 1 -0.21 -0.13 -0.13 -0.00 -0.11 -0.04 0.02 -0.03 0.00 38 1 -0.13 0.03 -0.11 -0.00 0.03 -0.04 0.00 0.01 -0.03 39 1 -0.41 -0.08 -0.12 -0.03 -0.01 -0.02 0.03 -0.02 -0.05 40 1 -0.45 -0.04 -0.01 -0.05 0.02 0.04 0.03 -0.02 -0.04 41 1 -0.17 0.07 -0.02 -0.02 0.05 0.01 0.00 -0.00 -0.02 42 1 -0.04 0.01 -0.01 -0.10 0.14 -0.16 -0.02 -0.01 0.00 43 1 0.03 0.03 0.00 0.21 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.3381 537.4187 557.5914 Red. masses -- 6.6674 4.3466 5.8877 Frc consts -- 1.1258 0.7396 1.0785 IR Inten -- 764.7539 209.4990 6.2858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.12 0.06 0.02 -0.12 -0.10 -0.06 -0.06 0.01 2 9 -0.05 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.00 0.04 3 9 0.08 -0.05 0.10 0.02 -0.02 0.04 -0.02 0.05 -0.00 4 8 0.04 -0.09 0.09 0.05 -0.05 -0.00 0.07 0.02 -0.03 5 1 0.09 -0.25 -0.17 0.03 -0.20 0.72 0.13 -0.21 -0.25 6 7 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 7 7 0.02 0.01 0.00 0.02 0.00 -0.01 0.06 -0.00 -0.01 8 7 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 9 7 0.01 -0.09 0.00 -0.02 0.07 0.02 -0.13 0.04 -0.00 10 7 -0.02 0.03 0.05 0.05 -0.07 -0.15 -0.10 0.01 0.05 11 6 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 0.02 0.00 0.01 0.02 0.01 0.00 0.05 0.01 -0.01 13 6 -0.10 -0.03 -0.03 -0.08 -0.02 -0.00 -0.17 -0.04 -0.01 14 6 -0.08 -0.03 -0.09 -0.06 -0.01 -0.00 -0.16 0.06 -0.02 15 6 0.00 0.17 -0.11 -0.01 0.05 -0.03 -0.03 -0.04 -0.03 16 6 0.03 -0.08 0.08 0.01 -0.02 0.02 -0.03 -0.04 -0.01 17 6 0.03 -0.16 0.03 0.06 -0.04 -0.02 0.07 0.00 -0.02 18 6 0.06 -0.16 0.06 -0.00 -0.03 0.01 0.03 -0.00 0.05 19 6 -0.12 0.33 -0.05 -0.05 0.09 -0.01 -0.02 -0.01 0.08 20 6 -0.01 0.23 -0.12 0.03 0.07 -0.07 0.12 -0.05 -0.06 21 6 0.06 -0.11 -0.04 0.02 0.02 0.02 0.02 0.13 0.06 22 6 -0.03 -0.05 -0.02 0.01 0.03 0.02 0.29 0.08 0.10 23 6 -0.01 -0.08 0.01 0.02 0.08 -0.06 0.09 0.00 0.02 24 6 -0.02 -0.06 -0.01 -0.02 0.08 0.05 -0.13 0.00 -0.05 25 6 0.02 -0.00 -0.04 -0.03 0.04 0.14 -0.01 -0.03 -0.05 26 6 0.02 0.02 -0.04 -0.02 -0.02 0.13 0.10 0.01 -0.03 27 6 -0.01 0.01 -0.04 -0.02 -0.03 0.12 -0.07 -0.00 -0.07 28 6 -0.01 0.01 0.01 0.02 -0.02 -0.05 -0.11 -0.01 -0.01 29 6 -0.00 -0.02 -0.02 -0.03 0.09 0.07 -0.06 -0.05 -0.05 30 6 0.02 -0.01 -0.03 -0.04 0.07 0.10 0.10 -0.02 -0.02 31 6 0.01 -0.01 0.06 0.03 -0.02 -0.15 0.21 0.06 0.10 32 1 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 0.03 0.01 0.02 0.04 0.01 0.01 0.11 0.00 0.00 34 1 0.13 -0.08 0.28 -0.05 -0.02 0.20 -0.17 -0.04 0.03 35 1 0.04 -0.40 -0.10 -0.07 -0.11 0.02 -0.02 0.01 0.10 36 1 0.29 -0.11 0.01 0.08 0.02 -0.00 -0.11 0.14 0.01 37 1 0.07 -0.13 -0.04 0.05 0.11 -0.01 0.20 0.04 0.10 38 1 0.01 0.01 -0.04 -0.03 -0.01 0.08 0.25 0.03 0.02 39 1 -0.02 -0.02 -0.07 -0.05 0.06 0.19 0.02 -0.02 -0.08 40 1 -0.01 -0.02 -0.06 -0.05 0.07 0.18 0.04 -0.02 -0.08 41 1 0.00 0.00 -0.02 -0.03 0.04 0.07 0.24 0.01 0.02 42 1 -0.12 -0.03 0.01 -0.07 -0.03 0.04 -0.02 -0.11 0.14 43 1 -0.14 -0.04 -0.01 -0.10 -0.05 -0.00 -0.35 -0.19 -0.02 37 38 39 A A A Frequencies -- 565.4899 570.6576 582.1876 Red. masses -- 4.4017 6.7063 3.6451 Frc consts -- 0.8293 1.2867 0.7279 IR Inten -- 14.1854 18.7691 92.5009 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.03 0.00 0.03 0.02 -0.00 2 9 0.02 -0.00 -0.03 -0.01 0.01 0.02 -0.03 0.01 0.01 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.01 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.01 0.01 5 1 -0.09 0.12 0.36 0.03 -0.03 -0.14 -0.02 0.07 -0.13 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.04 -0.07 -0.05 0.03 -0.04 0.00 0.11 0.00 0.00 10 7 -0.04 -0.06 -0.06 0.02 -0.13 0.06 -0.07 -0.01 -0.03 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 13 6 0.10 0.02 -0.01 -0.03 -0.00 0.00 0.05 0.01 0.00 14 6 0.09 -0.03 -0.05 -0.03 0.01 0.02 0.05 -0.01 0.02 15 6 0.04 0.01 -0.02 -0.03 -0.00 0.02 -0.03 0.01 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.04 0.03 0.04 17 6 -0.15 0.00 0.10 0.10 0.00 -0.07 0.15 -0.01 -0.12 18 6 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.05 -0.00 0.01 19 6 0.04 0.02 -0.05 -0.02 -0.02 0.01 -0.00 -0.02 -0.03 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.04 0.02 0.01 -0.03 21 6 -0.04 -0.07 -0.10 0.01 -0.00 0.03 -0.01 -0.05 -0.01 22 6 0.21 -0.05 0.01 -0.07 -0.03 -0.01 -0.16 -0.04 -0.05 23 6 0.06 -0.02 0.03 -0.01 -0.03 0.01 -0.01 0.02 0.00 24 6 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.03 0.01 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.16 -0.04 -0.02 26 6 0.04 0.03 0.07 -0.02 0.11 -0.03 0.03 -0.01 0.03 27 6 -0.05 -0.05 0.07 0.01 -0.20 0.11 -0.01 0.02 0.00 28 6 -0.09 -0.05 -0.02 0.03 -0.15 0.07 -0.19 -0.02 -0.05 29 6 -0.05 -0.02 0.03 0.03 -0.23 0.04 -0.02 0.03 0.00 30 6 0.04 0.06 0.04 -0.01 0.09 -0.07 0.04 -0.00 0.03 31 6 0.17 0.10 -0.05 -0.06 0.48 -0.19 0.22 -0.01 0.05 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.09 0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 34 1 0.27 -0.00 -0.12 -0.16 0.01 0.07 -0.19 0.03 0.12 35 1 0.23 0.01 -0.21 -0.17 0.00 0.14 -0.30 -0.01 0.21 36 1 -0.35 -0.06 -0.17 0.11 -0.01 0.09 0.13 -0.06 0.04 37 1 0.10 -0.07 -0.02 -0.02 -0.05 -0.03 -0.06 0.02 -0.00 38 1 0.21 0.07 0.04 -0.00 0.13 -0.22 0.37 0.05 0.11 39 1 0.06 -0.02 0.10 0.05 -0.34 -0.00 0.31 0.10 0.09 40 1 0.06 -0.01 0.13 -0.01 -0.26 0.21 0.30 0.08 0.05 41 1 0.19 0.10 0.08 -0.07 0.23 0.04 0.38 0.03 0.08 42 1 0.01 0.06 -0.08 0.01 -0.02 0.03 0.03 0.02 -0.03 43 1 0.18 0.10 0.00 -0.06 -0.04 -0.00 0.09 0.04 0.00 40 41 42 A A A Frequencies -- 586.2783 596.8180 625.3614 Red. masses -- 5.2540 4.6025 6.9735 Frc consts -- 1.0640 0.9659 1.6068 IR Inten -- 90.0690 105.9132 861.6646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.00 -0.10 -0.00 2 9 -0.02 -0.03 0.05 -0.04 0.06 -0.01 -0.09 -0.16 -0.09 3 9 -0.04 0.04 -0.03 0.03 -0.08 0.06 -0.03 0.04 -0.06 4 8 -0.00 0.07 0.04 -0.06 -0.06 -0.00 -0.06 -0.07 -0.03 5 1 0.02 0.07 -0.16 -0.07 0.11 -0.31 -0.11 0.14 0.07 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.05 0.00 0.01 7 7 -0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.08 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.01 9 7 -0.03 -0.15 -0.12 -0.09 0.07 -0.00 -0.05 0.09 0.13 10 7 0.05 -0.01 -0.08 0.01 0.01 0.03 -0.01 0.01 0.05 11 6 0.00 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.01 13 6 0.00 -0.01 -0.06 0.10 0.03 0.04 0.19 0.02 0.03 14 6 0.01 0.04 -0.12 0.08 -0.06 0.10 0.12 -0.06 0.01 15 6 -0.11 -0.04 0.02 0.02 0.08 0.13 -0.03 -0.06 -0.02 16 6 -0.10 -0.04 -0.01 0.02 0.11 0.12 -0.10 -0.08 -0.04 17 6 0.21 0.00 -0.16 0.15 -0.02 -0.09 0.06 -0.04 -0.14 18 6 -0.00 0.03 0.11 -0.12 -0.05 -0.10 0.09 0.06 0.21 19 6 0.08 -0.00 0.04 -0.09 -0.06 -0.11 0.15 0.34 0.05 20 6 0.03 -0.04 0.01 0.01 0.07 -0.06 -0.10 0.02 0.03 21 6 0.05 -0.02 -0.13 -0.08 -0.10 0.05 -0.04 0.06 0.01 22 6 0.17 -0.08 -0.09 0.20 -0.04 0.13 0.02 0.15 0.10 23 6 0.01 -0.04 0.05 0.03 0.05 -0.01 0.01 -0.03 -0.04 24 6 -0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.01 -0.01 0.03 25 6 0.06 0.02 0.07 0.06 -0.01 -0.00 0.01 0.01 -0.02 26 6 -0.02 -0.00 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.07 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.09 0.02 -0.00 0.06 0.02 0.01 0.00 -0.01 0.01 29 6 -0.02 0.06 0.04 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.03 0.02 0.05 0.00 -0.03 -0.01 0.01 0.01 -0.04 31 6 -0.06 -0.11 -0.06 -0.06 0.01 0.01 -0.02 0.04 0.03 32 1 0.01 0.01 0.03 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.06 0.00 0.03 -0.03 -0.00 -0.03 -0.21 0.01 -0.03 34 1 -0.33 -0.03 0.08 -0.07 0.11 0.21 -0.22 -0.08 0.03 35 1 -0.33 0.07 0.42 -0.34 -0.14 0.03 -0.04 0.08 0.33 36 1 -0.05 -0.03 -0.07 -0.45 -0.09 -0.05 -0.13 0.09 -0.18 37 1 0.07 -0.09 -0.02 0.01 0.08 0.02 -0.04 -0.01 -0.02 38 1 -0.19 -0.03 0.06 -0.10 -0.04 -0.04 0.01 0.01 -0.08 39 1 -0.20 0.05 0.09 -0.12 -0.02 -0.07 0.02 -0.05 -0.08 40 1 -0.17 0.03 0.04 -0.11 -0.02 -0.07 0.00 -0.03 -0.03 41 1 -0.17 -0.03 -0.00 -0.10 -0.05 -0.03 -0.00 0.03 -0.03 42 1 0.09 -0.04 0.00 -0.03 0.08 -0.06 0.04 0.09 -0.10 43 1 -0.11 -0.09 -0.04 0.25 0.15 0.04 0.36 0.17 0.04 43 44 45 A A A Frequencies -- 649.6887 660.1898 672.3452 Red. masses -- 6.2121 6.8425 3.5189 Frc consts -- 1.5449 1.7571 0.9372 IR Inten -- 323.7388 138.3069 30.5378 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.04 0.05 -0.00 0.00 0.01 2 9 0.03 0.07 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.06 0.03 -0.01 0.04 -0.00 -0.00 -0.00 4 8 -0.02 -0.11 0.00 -0.01 -0.06 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.08 -0.34 0.01 -0.06 -0.18 -0.02 0.05 -0.09 6 7 0.02 0.01 0.03 0.03 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.05 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.07 -0.00 0.00 -0.17 0.00 -0.04 9 7 -0.03 -0.02 0.02 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 0.02 -0.03 0.01 -0.05 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 12 6 -0.05 0.00 0.02 -0.05 0.00 0.01 0.12 -0.01 0.04 13 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.03 -0.00 -0.01 -0.06 14 6 0.03 -0.05 -0.08 0.01 -0.02 -0.06 0.04 -0.02 0.01 15 6 0.04 0.03 -0.02 0.04 0.02 -0.03 -0.00 -0.00 0.02 16 6 -0.01 0.04 0.06 -0.01 0.02 0.03 0.00 0.00 0.00 17 6 0.05 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.08 -0.05 -0.07 -0.06 -0.03 -0.04 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.10 -0.00 -0.08 -0.07 -0.00 0.03 0.01 20 6 -0.08 0.05 0.05 -0.07 0.03 0.05 0.01 0.00 -0.02 21 6 0.04 0.27 -0.14 0.02 0.18 -0.10 0.04 0.05 -0.01 22 6 0.01 0.24 -0.09 -0.02 0.15 -0.07 0.08 0.02 -0.00 23 6 -0.01 -0.08 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.04 -0.08 0.02 -0.03 -0.08 0.00 0.26 -0.00 0.06 25 6 -0.01 0.05 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.06 0.17 0.11 0.08 -0.20 -0.15 -0.07 -0.03 -0.03 27 6 -0.03 -0.02 0.17 0.04 0.02 -0.24 0.05 0.01 -0.02 28 6 -0.00 -0.04 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.04 -0.11 -0.09 -0.08 0.19 0.19 0.04 0.03 0.04 30 6 0.02 0.06 -0.17 -0.04 -0.04 0.29 -0.07 -0.01 0.02 31 6 0.02 -0.14 0.04 -0.02 0.21 -0.10 0.01 0.03 -0.01 32 1 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.07 -0.00 0.04 33 1 -0.15 0.02 0.03 -0.19 0.02 0.00 0.45 -0.02 0.11 34 1 0.00 0.04 0.05 -0.03 0.02 0.04 0.03 0.00 -0.02 35 1 -0.16 -0.11 -0.04 -0.11 -0.07 -0.02 0.00 -0.00 0.01 36 1 0.13 0.30 -0.34 0.15 0.20 -0.20 -0.18 0.05 -0.09 37 1 -0.12 -0.07 0.03 0.06 -0.15 -0.01 -0.55 -0.04 -0.15 38 1 -0.03 0.18 0.05 0.04 -0.21 -0.10 0.09 -0.00 -0.00 39 1 0.01 -0.05 0.15 -0.01 0.05 -0.23 0.26 0.05 0.03 40 1 0.05 -0.11 -0.02 -0.11 0.18 0.15 0.24 0.07 0.08 41 1 0.03 0.10 -0.13 -0.06 -0.07 0.26 0.06 0.01 0.05 42 1 -0.10 0.01 -0.09 -0.06 0.01 -0.05 -0.01 -0.01 -0.09 43 1 0.04 0.07 -0.01 0.01 0.04 0.01 0.07 0.00 -0.11 46 47 48 A A A Frequencies -- 676.3272 698.2488 701.4602 Red. masses -- 3.7048 3.8277 5.9907 Frc consts -- 0.9985 1.0995 1.7367 IR Inten -- 9.3246 27.7793 78.8930 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 2 9 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.04 -0.03 -0.05 3 9 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.02 5 1 0.03 -0.07 0.01 -0.01 0.02 -0.00 -0.05 0.04 0.06 6 7 0.14 -0.02 -0.01 0.24 -0.01 0.05 -0.00 0.01 0.02 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.04 -0.01 0.01 0.02 8 7 0.23 -0.01 0.05 -0.13 0.00 -0.03 -0.00 -0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.01 -0.01 -0.00 0.07 -0.05 -0.03 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.03 -0.00 -0.03 -0.27 0.01 -0.03 0.00 0.01 0.02 12 6 -0.17 0.01 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.02 13 6 -0.04 0.00 0.04 0.01 -0.01 -0.02 0.09 -0.00 -0.04 14 6 -0.05 0.02 -0.01 0.02 -0.00 0.01 0.07 -0.04 0.03 15 6 -0.06 0.01 0.03 0.02 -0.00 0.00 -0.26 0.02 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.10 0.04 -0.02 17 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.06 18 6 0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 0.02 -0.06 19 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 -0.12 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.27 -0.04 -0.23 21 6 0.04 -0.02 0.04 -0.00 0.01 -0.01 -0.02 0.13 -0.06 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.01 -0.01 0.06 -0.08 23 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.01 24 6 0.20 0.02 0.05 -0.01 -0.00 -0.00 -0.07 -0.03 -0.04 25 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 27 6 0.04 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 29 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 32 1 -0.14 0.00 -0.04 -0.83 0.03 -0.11 0.02 0.00 0.02 33 1 -0.63 0.03 -0.12 -0.24 0.02 0.00 -0.00 0.00 0.04 34 1 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.57 0.03 -0.27 35 1 0.04 -0.01 -0.04 -0.00 0.00 0.01 0.03 0.03 0.00 36 1 -0.07 -0.03 0.05 -0.02 0.01 -0.02 -0.14 0.14 -0.18 37 1 -0.41 0.00 -0.11 0.02 -0.00 0.00 0.13 -0.04 0.02 38 1 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 39 1 0.21 0.03 0.04 -0.01 0.00 0.00 -0.09 0.00 0.01 40 1 0.20 0.04 0.04 -0.01 -0.00 0.00 -0.09 -0.00 0.01 41 1 0.05 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.10 0.01 -0.01 -0.05 0.06 0.01 -0.09 43 1 -0.15 -0.02 0.11 0.04 -0.01 -0.05 0.16 0.04 -0.05 49 50 51 A A A Frequencies -- 729.3072 745.0012 774.8942 Red. masses -- 6.9682 3.1729 6.7655 Frc consts -- 2.1837 1.0376 2.3935 IR Inten -- 213.5539 3.7040 28.4302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.00 2 9 -0.06 -0.05 -0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.11 3 9 -0.04 -0.04 -0.05 -0.00 -0.00 -0.00 -0.18 -0.16 -0.18 4 8 -0.01 -0.12 -0.08 0.00 -0.00 -0.00 0.03 0.04 0.02 5 1 -0.01 -0.15 -0.07 0.00 -0.01 -0.01 0.05 -0.07 -0.05 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.06 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.03 8 7 -0.02 0.02 0.08 0.00 0.00 0.00 0.08 -0.01 -0.04 9 7 0.05 -0.16 -0.19 -0.03 -0.01 -0.02 0.00 0.03 0.03 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.04 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.03 0.31 -0.02 -0.00 0.01 -0.15 -0.06 -0.19 14 6 -0.04 -0.03 0.21 -0.00 0.00 0.01 -0.01 0.01 -0.06 15 6 0.16 -0.01 0.03 0.01 0.00 -0.01 0.20 0.13 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.11 0.30 0.16 17 6 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.01 0.02 0.05 0.00 0.00 0.01 0.10 -0.03 0.13 19 6 0.04 0.08 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.07 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.06 21 6 -0.02 0.27 0.12 0.02 0.01 0.02 0.01 -0.04 -0.03 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.01 23 6 -0.01 0.03 0.01 0.06 0.01 0.01 0.00 -0.02 0.00 24 6 0.00 0.02 -0.08 0.09 0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.23 -0.04 -0.05 0.00 0.00 0.00 26 6 -0.02 0.02 0.04 0.10 0.01 0.02 0.00 -0.00 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.03 0.01 0.01 0.24 0.04 0.05 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.04 0.11 0.02 0.03 -0.00 0.01 -0.00 31 6 0.02 -0.02 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.00 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.01 0.03 33 1 0.06 -0.01 -0.17 -0.01 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.07 0.07 0.16 -0.02 0.00 0.02 0.22 0.30 0.41 35 1 0.05 0.04 0.03 0.01 0.00 -0.00 0.16 0.14 0.20 36 1 0.05 0.26 0.22 -0.04 0.01 0.01 -0.10 -0.04 -0.03 37 1 0.05 0.03 0.01 -0.56 0.00 -0.13 0.01 -0.02 0.01 38 1 -0.06 0.00 0.09 0.42 0.07 0.08 -0.02 -0.00 -0.01 39 1 0.01 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.01 40 1 0.04 0.01 0.03 -0.25 -0.04 -0.05 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.38 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.21 0.08 0.25 -0.02 -0.00 0.01 -0.14 -0.07 -0.16 43 1 0.08 0.15 0.32 -0.02 0.00 0.01 -0.18 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.7513 801.0473 811.3370 Red. masses -- 6.7654 3.7213 1.6274 Frc consts -- 2.4673 1.4069 0.6312 IR Inten -- 19.4225 46.8701 71.7758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 0.00 0.00 0.00 4 8 0.01 0.07 0.03 0.00 0.06 0.04 -0.00 -0.01 -0.01 5 1 0.01 0.06 0.00 0.01 0.06 0.05 -0.00 -0.02 -0.02 6 7 0.01 -0.01 -0.04 0.01 -0.02 -0.08 -0.00 0.00 0.01 7 7 0.01 -0.02 -0.02 0.03 -0.04 -0.04 -0.00 0.01 0.01 8 7 -0.04 0.01 0.04 -0.08 0.02 0.07 0.01 -0.00 -0.01 9 7 -0.04 0.16 0.04 -0.04 0.02 0.03 -0.03 -0.01 -0.01 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.06 0.01 -0.00 -0.00 11 6 0.00 -0.01 -0.03 0.00 -0.03 -0.06 -0.00 0.00 0.01 12 6 0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 13 6 -0.00 0.04 0.12 -0.00 0.06 0.24 0.01 -0.01 -0.04 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.08 -0.00 0.00 0.01 15 6 -0.01 0.02 0.00 -0.03 0.04 0.02 0.00 -0.01 0.00 16 6 -0.00 0.02 0.01 -0.02 0.06 0.04 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.02 0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 20 6 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.15 -0.07 0.00 -0.10 -0.18 -0.02 0.02 0.02 22 6 0.01 0.10 0.06 0.04 0.10 -0.01 0.03 -0.01 0.01 23 6 -0.00 -0.15 -0.04 -0.04 -0.04 -0.01 -0.17 0.00 -0.04 24 6 0.07 -0.08 -0.13 0.04 -0.02 0.05 0.11 0.01 0.03 25 6 0.04 -0.07 -0.18 -0.03 0.02 0.06 -0.04 -0.01 -0.01 26 6 -0.04 0.29 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 27 6 -0.04 0.21 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 28 6 -0.02 0.04 0.10 0.03 -0.01 -0.03 0.06 0.01 0.01 29 6 -0.01 -0.16 0.15 -0.01 0.07 -0.04 -0.04 -0.01 -0.00 30 6 -0.01 -0.18 0.19 -0.00 0.09 -0.06 -0.01 -0.01 0.00 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.04 -0.02 -0.00 -0.01 32 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.00 -0.00 0.01 33 1 0.09 -0.02 -0.06 0.21 -0.03 -0.12 -0.03 0.00 0.02 34 1 0.08 0.02 -0.02 0.34 0.05 -0.10 -0.04 -0.00 0.01 35 1 0.00 0.01 0.04 -0.08 0.03 0.14 0.01 -0.00 -0.01 36 1 0.20 -0.14 -0.13 0.46 -0.09 -0.26 0.02 0.02 0.06 37 1 0.01 -0.08 0.06 0.20 -0.07 0.01 0.88 0.03 0.23 38 1 -0.08 0.25 0.24 0.10 -0.07 -0.09 0.17 0.04 0.04 39 1 0.00 0.10 -0.11 0.02 -0.04 0.05 0.07 0.01 0.00 40 1 0.02 -0.14 0.01 0.02 0.07 0.04 0.12 0.01 0.02 41 1 -0.08 0.07 0.39 0.10 0.02 -0.11 0.23 0.04 0.06 42 1 0.01 0.03 0.16 -0.01 0.06 0.29 0.01 -0.01 -0.05 43 1 -0.06 -0.01 0.12 -0.08 0.01 0.25 0.03 0.00 -0.04 55 56 57 A A A Frequencies -- 846.4772 850.7644 862.3713 Red. masses -- 1.4647 1.3337 1.7840 Frc consts -- 0.6183 0.5687 0.7817 IR Inten -- 165.6835 12.4397 517.9872 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 5 1 -0.01 -0.00 0.06 -0.00 -0.01 -0.00 0.00 0.07 0.02 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 13 6 -0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.05 -0.02 0.00 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.03 0.00 -0.06 -0.01 0.00 -0.00 0.03 -0.04 0.04 16 6 -0.14 -0.01 0.08 0.01 0.00 -0.01 -0.02 -0.01 0.05 17 6 0.04 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.05 18 6 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.15 0.02 0.07 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.01 -0.03 -0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.02 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.10 -0.02 -0.02 -0.00 -0.02 0.01 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.02 0.02 28 6 0.00 0.00 0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.01 0.02 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.05 0.01 -0.01 34 1 0.81 -0.03 -0.47 -0.06 0.00 0.04 0.21 -0.01 -0.13 35 1 -0.18 0.03 0.17 -0.01 -0.00 0.01 0.63 -0.00 -0.61 36 1 -0.02 0.02 0.09 0.03 0.00 0.01 -0.22 -0.01 -0.11 37 1 -0.01 0.04 0.04 0.00 0.01 0.03 0.08 -0.06 -0.07 38 1 0.03 0.02 0.02 0.62 0.11 0.12 0.05 -0.01 0.00 39 1 0.04 0.01 -0.01 0.60 0.10 0.12 0.04 0.01 0.04 40 1 -0.01 -0.02 -0.02 -0.28 -0.05 -0.06 -0.07 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.28 -0.05 -0.05 -0.05 0.01 -0.02 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.08 -0.01 0.03 43 1 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.01 0.01 58 59 60 A A A Frequencies -- 866.3397 871.6879 874.1321 Red. masses -- 1.5171 1.6707 2.5274 Frc consts -- 0.6709 0.7480 1.1378 IR Inten -- 45.4522 59.5136 307.5595 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 2 9 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.02 0.04 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 -0.01 -0.03 0.00 -0.00 -0.02 0.00 -0.03 -0.10 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.02 -0.18 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 8 7 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.18 0.00 -0.02 0.02 -0.00 0.00 0.06 -0.02 0.01 13 6 0.03 0.01 -0.02 0.03 0.02 0.00 0.15 0.08 -0.00 14 6 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.07 0.08 -0.07 16 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.02 0.05 -0.03 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 18 6 -0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.04 -0.06 0.11 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.07 0.02 20 6 0.01 0.01 0.00 0.01 0.01 -0.00 0.05 0.03 0.01 21 6 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.07 0.03 -0.00 22 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.02 -0.02 0.04 0.05 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.03 0.01 0.03 25 6 0.00 0.00 0.00 0.12 0.02 0.03 -0.04 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.03 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.02 -0.02 0.04 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.02 -0.02 0.03 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.05 0.02 0.01 33 1 0.94 -0.08 0.09 -0.10 0.00 -0.01 -0.28 0.00 -0.03 34 1 0.05 0.01 -0.01 0.02 0.01 0.00 0.07 0.05 0.03 35 1 0.13 -0.00 -0.09 0.14 -0.00 -0.10 0.47 -0.01 -0.29 36 1 0.00 0.01 0.04 0.08 0.00 0.02 0.42 0.02 0.16 37 1 -0.01 0.02 0.02 -0.16 0.00 -0.01 -0.07 0.06 0.07 38 1 -0.00 0.01 0.00 0.15 0.03 0.03 -0.09 -0.00 -0.01 39 1 -0.00 0.00 -0.01 0.18 0.03 0.03 -0.10 -0.02 -0.05 40 1 0.03 -0.00 -0.00 0.68 0.11 0.14 -0.21 -0.06 -0.07 41 1 0.02 -0.00 0.01 0.54 0.08 0.11 -0.17 -0.05 -0.03 42 1 0.06 0.00 -0.01 0.06 0.01 0.00 0.32 0.03 -0.00 43 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.05 -0.06 61 62 63 A A A Frequencies -- 901.3644 902.7772 910.4947 Red. masses -- 1.8493 1.4861 5.0089 Frc consts -- 0.8852 0.7136 2.4465 IR Inten -- 241.1701 39.1580 53.9510 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.01 -0.03 3 9 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 4 8 0.01 0.05 -0.01 -0.00 -0.02 0.00 0.02 0.10 0.01 5 1 0.03 -0.07 0.03 -0.02 0.03 -0.01 0.02 0.13 -0.01 6 7 0.02 0.00 0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.01 7 7 0.01 0.02 -0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 9 7 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.17 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 11 6 -0.08 0.01 -0.00 -0.17 0.00 -0.02 -0.00 -0.01 -0.01 12 6 -0.01 -0.02 0.01 0.03 0.00 -0.00 0.00 0.02 -0.00 13 6 0.02 -0.03 -0.05 -0.01 0.02 0.02 -0.08 -0.08 0.03 14 6 -0.04 -0.02 0.06 0.02 0.01 -0.02 0.08 -0.07 -0.03 15 6 0.05 -0.05 0.04 -0.02 0.02 -0.02 0.01 -0.04 0.07 16 6 0.01 -0.02 0.04 -0.01 0.01 -0.02 0.04 -0.03 0.02 17 6 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.02 0.04 -0.03 0.01 -0.02 0.01 -0.05 0.04 -0.00 19 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 21 6 -0.15 -0.01 -0.03 0.06 0.00 0.01 -0.02 0.02 -0.12 22 6 0.06 0.00 0.02 -0.02 0.00 -0.01 0.02 0.01 -0.02 23 6 0.03 -0.01 -0.04 -0.01 0.00 0.02 -0.05 0.18 0.21 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.06 0.05 0.21 25 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.03 0.08 26 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.04 27 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.03 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.10 0.03 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.46 -0.04 0.06 0.90 -0.04 0.13 0.02 -0.02 -0.01 33 1 -0.02 -0.00 0.03 -0.13 0.01 -0.03 -0.01 0.03 0.00 34 1 0.05 -0.02 -0.02 -0.02 0.01 0.00 -0.10 -0.03 0.06 35 1 -0.04 0.02 -0.03 0.01 -0.01 0.02 0.16 0.02 -0.20 36 1 0.79 -0.02 0.15 -0.30 0.01 -0.06 0.28 0.04 -0.24 37 1 -0.11 -0.03 -0.11 0.04 0.01 0.04 -0.12 0.26 0.32 38 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.01 39 1 -0.01 -0.00 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.23 40 1 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.04 -0.16 -0.15 41 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.11 0.03 42 1 -0.03 -0.01 -0.12 0.02 0.01 0.06 -0.32 -0.01 -0.02 43 1 0.09 0.02 -0.05 -0.04 -0.01 0.02 0.04 0.09 0.11 64 65 66 A A A Frequencies -- 939.0705 951.1760 978.1136 Red. masses -- 3.6151 3.5545 6.8309 Frc consts -- 1.8783 1.8948 3.8504 IR Inten -- 914.3758 67.2775 12.3580 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.06 0.02 0.01 -0.08 0.00 -0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.06 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.08 -0.01 -0.03 -0.08 -0.00 0.00 0.01 0.00 5 1 0.05 0.01 -0.08 -0.05 0.02 0.00 0.01 -0.03 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.03 0.37 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.02 -0.14 0.02 9 7 0.01 0.12 -0.07 0.00 0.10 -0.04 0.00 -0.01 0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 0.14 -0.31 12 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 -0.02 -0.18 0.02 -0.03 0.17 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.07 0.11 -0.01 0.05 -0.02 -0.02 -0.01 -0.00 15 6 -0.08 0.07 -0.07 0.08 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.01 -0.07 0.05 -0.08 0.09 0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.02 0.03 0.01 0.04 -0.00 -0.00 0.00 18 6 0.01 -0.03 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 0.03 0.07 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 21 6 -0.02 0.02 0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.00 22 6 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 23 6 -0.05 -0.14 0.22 -0.06 -0.13 0.25 -0.00 0.00 0.00 24 6 0.02 -0.03 -0.09 0.01 -0.01 -0.05 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.05 0.00 -0.00 -0.02 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 27 6 0.01 -0.05 0.05 0.01 -0.02 0.02 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.00 0.03 0.00 0.00 -0.00 -0.00 30 6 -0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.03 0.06 0.03 0.10 -0.11 -0.45 33 1 0.02 0.05 0.06 -0.01 -0.06 -0.06 -0.03 -0.42 -0.32 34 1 -0.06 -0.02 -0.06 0.04 -0.08 0.10 -0.00 0.00 -0.00 35 1 0.18 -0.00 -0.06 -0.06 0.10 -0.05 -0.00 -0.01 0.00 36 1 0.01 0.01 0.01 0.05 -0.00 0.01 -0.07 -0.00 -0.06 37 1 -0.10 0.00 0.43 -0.12 0.02 0.48 0.01 0.00 0.00 38 1 -0.00 -0.05 0.07 0.01 -0.03 0.08 -0.01 0.00 -0.00 39 1 -0.07 -0.03 0.07 -0.08 -0.03 0.01 0.01 0.00 -0.00 40 1 -0.04 0.06 0.05 -0.02 0.03 0.02 0.00 -0.00 -0.00 41 1 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 -0.44 -0.01 -0.27 0.40 -0.01 0.27 -0.01 -0.01 -0.02 43 1 0.37 0.27 0.15 -0.38 -0.26 -0.19 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 984.0082 1001.2889 1005.9777 Red. masses -- 1.3432 1.3424 2.9925 Frc consts -- 0.7663 0.7929 1.7843 IR Inten -- 4.6707 0.8160 329.6163 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.62 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.08 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.04 0.13 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.02 -0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.01 0.00 -0.00 -0.12 -0.02 -0.02 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 0.03 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.01 -0.15 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.11 -0.05 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.30 0.00 0.01 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.06 38 1 -0.64 -0.12 -0.11 -0.06 -0.01 -0.01 0.01 0.01 -0.01 39 1 0.70 0.11 0.14 0.06 0.00 0.01 -0.01 -0.01 0.01 40 1 0.07 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.07 -0.01 -0.02 0.72 0.10 0.14 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.06 0.30 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.29 -0.19 -0.23 70 71 72 A A A Frequencies -- 1031.1029 1037.4436 1039.2701 Red. masses -- 3.9836 2.9745 3.1640 Frc consts -- 2.4954 1.8863 2.0135 IR Inten -- 1479.2162 23.8768 76.6708 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.05 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 0.00 0.03 0.00 -0.00 0.05 -0.00 -0.00 0.11 -0.01 5 1 0.00 -0.03 0.15 0.03 -0.10 0.01 0.07 -0.24 -0.06 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.05 0.02 8 7 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.03 -0.01 0.00 -0.05 0.00 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.03 -0.01 0.02 0.03 -0.02 0.04 0.09 -0.06 14 6 -0.03 -0.02 -0.05 -0.06 -0.05 0.05 -0.14 -0.15 0.25 15 6 0.07 -0.16 0.08 0.02 -0.03 0.00 0.01 0.03 -0.05 16 6 -0.06 0.27 -0.08 -0.01 0.05 -0.01 -0.02 -0.02 -0.00 17 6 -0.05 -0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 18 6 0.06 -0.23 0.06 0.02 -0.04 0.01 0.02 -0.00 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.03 -0.01 -0.00 0.00 0.00 20 6 -0.07 -0.13 -0.06 -0.02 -0.02 -0.01 -0.01 0.03 0.01 21 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 0.07 -0.05 -0.03 22 6 0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.09 -0.00 23 6 -0.01 -0.06 0.06 -0.01 0.04 0.02 -0.00 0.04 -0.00 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 26 6 0.01 -0.05 0.01 -0.02 0.18 -0.05 0.01 -0.07 0.02 27 6 -0.00 0.05 -0.02 0.01 -0.17 0.09 -0.00 0.05 -0.03 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.01 29 6 0.01 -0.05 0.01 -0.02 0.19 -0.05 0.00 -0.06 0.02 30 6 -0.00 0.04 -0.02 0.01 -0.16 0.09 -0.00 0.06 -0.04 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 -0.01 0.03 0.02 -0.02 0.09 0.05 33 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 34 1 -0.12 0.28 -0.43 -0.01 0.05 -0.09 0.05 -0.02 -0.04 35 1 -0.12 -0.57 -0.02 -0.04 -0.11 0.01 -0.04 0.02 0.07 36 1 0.06 0.02 0.05 -0.05 0.01 -0.21 -0.17 -0.00 -0.61 37 1 -0.04 -0.03 0.12 -0.01 0.09 0.08 0.00 0.09 0.07 38 1 -0.02 -0.07 0.12 0.01 0.23 -0.32 -0.01 -0.09 0.15 39 1 -0.02 0.11 0.03 0.09 -0.41 -0.09 -0.03 0.14 0.04 40 1 -0.01 -0.07 0.07 0.04 0.25 -0.33 -0.02 -0.08 0.14 41 1 -0.02 0.11 0.04 0.07 -0.42 -0.11 -0.03 0.15 0.03 42 1 0.03 0.01 0.05 0.07 0.01 0.05 0.22 0.00 0.14 43 1 -0.06 -0.06 -0.04 0.00 -0.06 -0.10 0.05 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.9163 1100.6142 1158.3637 Red. masses -- 4.2698 2.1860 1.3788 Frc consts -- 2.7943 1.5602 1.0900 IR Inten -- 61.5426 27.7577 14.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.03 0.10 0.00 -0.01 0.04 0.01 0.00 -0.02 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.03 0.38 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.01 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.01 0.05 0.02 0.02 -0.07 -0.00 0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.01 -0.02 -0.02 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.08 0.04 -0.02 0.03 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.05 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 32 1 -0.01 -0.47 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.02 35 1 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.02 -0.01 -0.15 0.01 -0.02 0.04 -0.01 0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.55 -0.00 -0.02 -0.01 38 1 -0.00 -0.00 0.00 -0.07 -0.08 0.34 -0.06 0.03 0.31 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.11 -0.27 -0.33 40 1 -0.00 0.00 0.01 -0.06 0.05 0.24 -0.10 -0.04 0.52 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.15 -0.43 -0.42 42 1 0.14 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0397 1179.6319 1184.8533 Red. masses -- 1.6739 1.9834 2.0686 Frc consts -- 1.3640 1.6261 1.7111 IR Inten -- 88.0515 10.9163 235.3706 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.06 -0.01 -0.00 0.03 0.00 -0.00 0.02 0.00 5 1 -0.04 0.15 0.02 0.02 -0.08 -0.01 0.02 -0.09 0.05 6 7 0.00 -0.04 -0.02 -0.00 -0.09 -0.01 0.00 -0.00 -0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 8 7 -0.00 -0.09 0.02 0.01 0.02 -0.08 -0.00 0.00 -0.01 9 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.07 -0.05 0.02 0.16 -0.06 0.00 0.00 -0.00 12 6 -0.01 0.04 0.04 -0.02 -0.16 0.06 -0.00 -0.01 0.00 13 6 -0.02 -0.03 0.00 0.00 0.02 0.05 0.00 0.01 0.00 14 6 -0.02 0.11 0.09 0.02 -0.05 -0.05 -0.02 -0.03 -0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 0.05 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.02 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.01 -0.05 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 20 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.15 0.10 0.16 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 0.00 0.00 -0.01 22 6 -0.00 0.04 -0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.01 0.17 -0.01 0.00 0.61 0.17 0.00 0.02 0.01 33 1 -0.02 0.28 0.48 -0.05 0.09 0.54 -0.00 -0.01 0.01 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.11 -0.32 -0.03 -0.55 35 1 -0.01 -0.05 0.00 0.01 0.05 0.01 -0.23 -0.55 -0.27 36 1 0.03 -0.04 -0.26 -0.01 0.02 0.13 -0.05 -0.02 0.20 37 1 -0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.02 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.04 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 42 1 0.33 -0.04 -0.42 -0.22 0.03 0.31 0.02 0.00 0.04 43 1 -0.26 0.08 0.32 0.09 -0.02 -0.06 0.02 0.02 -0.01 79 80 81 A A A Frequencies -- 1217.3744 1218.4309 1240.5660 Red. masses -- 1.3435 1.6321 2.3228 Frc consts -- 1.1731 1.4276 2.1062 IR Inten -- 3.5927 14.5893 79.3572 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 0.02 0.02 0.03 0.05 0.05 0.06 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.02 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 5 1 -0.01 0.04 -0.01 -0.02 0.14 -0.06 0.03 -0.16 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.04 8 7 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.03 9 7 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 14 6 0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.01 -0.05 -0.04 15 6 -0.01 -0.01 -0.01 -0.04 -0.03 -0.05 0.08 -0.04 0.10 16 6 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.04 -0.02 17 6 -0.01 -0.01 -0.02 -0.05 -0.03 -0.06 -0.09 -0.13 -0.12 18 6 -0.01 0.00 -0.02 -0.05 0.02 -0.07 -0.03 -0.03 -0.03 19 6 0.01 0.02 0.01 0.05 0.08 0.05 -0.04 0.07 -0.05 20 6 0.01 -0.02 0.02 0.06 -0.06 0.09 0.06 0.06 0.06 21 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 24 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 26 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.01 27 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.03 -0.04 -0.12 -0.01 0.01 0.04 -0.01 0.01 0.03 29 6 -0.00 -0.02 0.03 0.00 0.01 -0.01 -0.00 0.00 0.01 30 6 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.02 -0.01 0.00 -0.05 -0.04 0.01 -0.36 -0.19 33 1 -0.00 0.02 0.02 -0.01 0.06 0.08 -0.02 0.19 0.34 34 1 0.10 0.00 0.17 0.37 0.01 0.64 -0.05 -0.05 -0.08 35 1 -0.05 -0.09 -0.05 -0.23 -0.39 -0.21 0.21 0.62 0.20 36 1 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 0.12 37 1 -0.00 0.02 0.01 0.01 -0.03 -0.03 0.01 -0.03 -0.04 38 1 0.05 0.08 -0.33 -0.01 -0.03 0.10 0.01 -0.00 -0.05 39 1 -0.16 0.50 0.40 0.05 -0.16 -0.12 -0.00 0.00 0.01 40 1 -0.09 -0.11 0.51 0.02 0.03 -0.15 -0.00 0.01 0.00 41 1 0.06 -0.24 -0.13 -0.02 0.06 0.03 0.01 -0.03 -0.04 42 1 0.03 -0.00 -0.02 0.12 -0.02 -0.09 0.12 0.01 -0.01 43 1 -0.02 0.00 0.02 -0.06 0.01 0.06 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1243.5031 1245.4896 1258.6451 Red. masses -- 2.8827 1.8227 2.1078 Frc consts -- 2.6263 1.6659 1.9674 IR Inten -- 37.7729 107.4098 191.1055 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.03 0.00 -0.00 0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.03 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 6 7 0.01 0.04 -0.03 -0.01 -0.09 0.05 0.00 0.03 -0.01 7 7 -0.00 0.00 0.03 0.01 0.00 -0.08 -0.00 -0.02 0.03 8 7 0.00 -0.02 -0.03 -0.01 0.03 0.07 0.02 0.03 -0.04 9 7 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.06 -0.04 10 7 0.02 -0.03 -0.09 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.00 -0.03 -0.01 13 6 0.00 0.02 0.02 0.01 -0.03 -0.04 -0.01 -0.01 0.02 14 6 0.01 -0.04 -0.03 -0.01 0.04 0.01 0.00 0.07 0.03 15 6 -0.03 0.01 -0.03 0.03 -0.02 0.04 -0.00 0.00 -0.01 16 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 17 6 0.04 0.05 0.05 -0.04 -0.06 -0.05 -0.00 0.00 -0.00 18 6 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 19 6 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.04 0.03 0.01 0.03 -0.01 -0.02 -0.00 21 6 -0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 -0.08 0.01 22 6 -0.01 -0.04 0.04 -0.00 0.03 0.00 0.01 0.15 -0.02 23 6 -0.02 0.06 0.07 -0.00 0.01 0.02 0.02 -0.08 -0.06 24 6 -0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.06 25 6 0.02 -0.03 -0.10 0.00 0.00 -0.02 -0.04 0.09 0.11 26 6 0.03 -0.08 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 27 6 -0.02 0.02 0.09 -0.01 0.01 0.03 -0.00 0.01 -0.01 28 6 -0.06 0.09 0.23 -0.03 0.04 0.09 -0.02 0.03 0.08 29 6 -0.02 0.04 0.08 -0.01 0.01 0.03 0.01 -0.05 0.00 30 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.00 0.01 0.01 31 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.01 32 1 0.01 -0.25 -0.13 -0.01 0.57 0.30 -0.00 -0.15 -0.06 33 1 -0.02 0.13 0.24 0.04 -0.27 -0.54 -0.01 0.04 0.11 34 1 -0.02 0.02 -0.03 0.01 -0.02 0.00 0.03 0.00 0.05 35 1 -0.03 -0.17 -0.05 0.05 0.18 0.05 -0.03 -0.05 -0.01 36 1 0.05 0.05 -0.17 -0.01 -0.03 0.02 -0.09 -0.12 0.34 37 1 0.09 -0.23 -0.32 0.01 -0.04 -0.04 -0.12 0.30 0.45 38 1 0.09 -0.03 -0.42 0.04 -0.01 -0.20 0.04 0.01 -0.27 39 1 -0.04 0.06 0.14 -0.02 0.03 0.05 -0.01 0.06 0.02 40 1 -0.03 0.04 0.12 -0.00 0.02 -0.00 0.06 -0.00 -0.26 41 1 0.11 -0.28 -0.34 0.05 -0.15 -0.16 0.10 -0.34 -0.26 42 1 -0.00 0.01 0.04 0.03 -0.02 -0.12 -0.16 0.01 0.12 43 1 -0.04 -0.02 0.03 -0.00 0.03 0.03 0.15 0.01 -0.11 85 86 87 A A A Frequencies -- 1281.1156 1291.9720 1305.3553 Red. masses -- 2.6803 2.9786 1.5935 Frc consts -- 2.5918 2.9293 1.5998 IR Inten -- 109.0621 215.9274 60.9374 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.01 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 -0.05 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.06 -0.01 0.07 -0.63 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.01 0.00 0.02 0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.05 0.01 0.05 -0.05 9 7 0.02 -0.10 -0.06 -0.02 0.09 0.07 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.03 0.02 -0.04 -0.03 0.02 0.02 -0.03 0.03 14 6 -0.02 0.15 0.02 0.06 0.23 0.12 -0.12 0.04 -0.03 15 6 0.02 -0.00 0.02 0.03 0.02 0.03 0.02 -0.00 0.02 16 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 -0.02 -0.01 18 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 19 6 0.00 0.02 0.00 0.01 0.03 0.01 0.01 0.01 0.01 20 6 0.01 -0.03 0.01 0.01 -0.06 0.02 0.02 0.02 0.03 21 6 -0.00 -0.10 0.02 0.03 -0.01 -0.11 0.01 0.03 0.03 22 6 -0.01 0.17 0.03 0.02 -0.11 -0.06 -0.01 -0.08 0.02 23 6 -0.03 0.02 0.10 0.00 0.05 -0.01 0.01 -0.02 -0.02 24 6 -0.01 0.11 0.02 -0.01 -0.11 0.05 0.00 0.01 -0.02 25 6 0.02 -0.01 -0.11 0.01 -0.07 0.01 -0.01 0.01 0.02 26 6 -0.01 -0.00 0.04 0.01 0.01 -0.04 0.00 -0.00 -0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.01 29 6 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 31 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.08 -0.01 -0.00 -0.09 -0.03 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.04 0.01 -0.01 0.05 -0.01 -0.03 0.01 34 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 -0.01 -0.08 35 1 -0.02 -0.03 -0.02 -0.06 -0.15 -0.09 -0.00 0.07 0.01 36 1 -0.03 -0.11 0.07 0.05 0.01 -0.35 0.14 0.09 -0.55 37 1 0.13 -0.45 -0.51 -0.02 0.14 0.09 -0.02 0.07 0.10 38 1 -0.05 -0.06 0.36 0.04 0.04 -0.23 0.00 0.00 -0.01 39 1 0.02 -0.08 -0.03 -0.01 0.03 0.02 -0.00 0.02 0.01 40 1 -0.04 -0.01 0.18 -0.01 0.01 0.06 0.01 0.00 -0.05 41 1 -0.03 0.09 0.09 -0.03 0.13 0.07 0.01 -0.04 -0.03 42 1 -0.26 0.02 0.15 -0.25 0.00 0.16 -0.12 0.01 0.03 43 1 0.22 0.04 -0.11 0.20 0.06 -0.10 0.20 0.04 -0.07 88 89 90 A A A Frequencies -- 1326.9520 1333.5946 1343.8889 Red. masses -- 1.8589 2.6125 1.7789 Frc consts -- 1.9285 2.7375 1.8929 IR Inten -- 52.4454 4.8332 188.0525 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 5 1 -0.07 0.48 0.01 -0.02 0.17 -0.00 -0.01 0.06 0.00 6 7 -0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.03 -0.01 7 7 -0.00 0.01 0.05 0.02 -0.02 -0.14 0.00 0.00 -0.03 8 7 0.00 0.00 0.04 0.01 -0.00 -0.11 0.01 -0.01 -0.00 9 7 -0.01 0.04 0.04 0.00 0.02 -0.01 -0.03 0.01 0.11 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.06 -0.03 -0.16 0.17 -0.01 -0.03 0.03 12 6 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.02 14 6 -0.10 -0.02 0.05 -0.03 -0.03 0.04 -0.02 -0.01 0.04 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 21 6 0.03 -0.02 -0.08 0.01 -0.01 -0.02 0.02 0.00 -0.05 22 6 0.03 0.03 -0.11 0.01 0.03 -0.03 0.03 -0.03 -0.10 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.05 0.03 25 6 0.01 -0.09 0.01 0.00 -0.06 0.03 0.01 0.03 -0.08 26 6 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.06 27 6 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 28 6 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 -0.12 0.04 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.02 30 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 32 1 0.01 -0.15 -0.17 -0.04 0.37 0.49 -0.01 0.07 0.09 33 1 -0.00 -0.01 -0.02 -0.02 0.08 0.21 -0.00 0.02 0.06 34 1 0.01 0.01 0.02 0.02 0.01 0.02 0.01 -0.00 0.01 35 1 0.02 0.06 0.04 0.01 0.02 0.02 -0.00 0.02 0.02 36 1 -0.16 -0.10 0.57 -0.07 -0.05 0.28 -0.05 -0.03 0.19 37 1 0.00 0.02 -0.02 0.00 0.02 -0.00 0.01 -0.04 -0.04 38 1 0.04 0.05 -0.24 0.04 0.05 -0.24 -0.09 -0.09 0.56 39 1 0.03 -0.08 -0.06 0.04 -0.11 -0.09 -0.12 0.36 0.29 40 1 -0.04 -0.01 0.20 -0.03 -0.02 0.16 0.06 0.10 -0.38 41 1 -0.06 0.21 0.14 -0.05 0.16 0.11 0.09 -0.27 -0.22 42 1 0.03 -0.01 -0.04 -0.04 0.02 0.01 0.09 -0.02 -0.03 43 1 0.21 -0.03 -0.21 -0.27 0.02 0.31 0.10 0.01 -0.08 91 92 93 A A A Frequencies -- 1360.4643 1368.7130 1381.2728 Red. masses -- 2.0795 3.3110 7.0132 Frc consts -- 2.2677 3.6546 7.8837 IR Inten -- 401.0695 56.8613 109.0992 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.08 0.01 -0.00 0.02 -0.00 0.04 -0.30 -0.02 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.00 -0.00 0.01 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.05 -0.00 -0.00 0.01 8 7 0.01 -0.06 0.05 -0.01 0.06 -0.07 0.01 0.02 -0.02 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.15 0.00 -0.05 0.01 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.04 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.09 0.05 0.06 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.02 -0.26 0.02 16 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.08 -0.09 0.13 17 6 0.01 -0.01 0.01 -0.02 0.06 -0.04 -0.11 0.32 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.22 -0.02 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.10 -0.06 0.14 20 6 0.00 -0.01 0.01 -0.00 0.06 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.03 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.06 -0.11 0.00 0.02 -0.01 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.05 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.12 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.13 -0.09 0.01 -0.13 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.08 27 6 0.00 -0.04 0.01 0.02 -0.09 -0.00 -0.03 0.09 0.06 28 6 -0.01 0.13 -0.04 -0.02 0.17 -0.05 0.01 -0.10 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.07 0.02 0.03 -0.11 30 6 0.02 -0.07 -0.03 0.02 -0.10 -0.04 -0.02 0.06 0.04 31 6 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.10 0.11 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.01 0.09 0.01 -0.01 -0.09 0.01 -0.03 -0.04 34 1 -0.01 0.00 -0.01 0.04 -0.03 0.05 0.17 -0.11 0.25 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.04 0.06 36 1 0.01 0.01 -0.06 -0.02 -0.01 0.10 0.10 0.01 -0.26 37 1 -0.03 0.05 0.12 -0.04 0.08 0.15 -0.01 -0.03 0.04 38 1 0.02 -0.02 -0.09 -0.01 -0.06 0.07 0.02 0.03 -0.12 39 1 0.05 -0.18 -0.09 0.02 -0.11 -0.01 0.04 -0.10 -0.10 40 1 -0.04 -0.07 0.26 -0.03 -0.06 0.19 -0.03 -0.02 0.16 41 1 -0.03 0.07 0.08 -0.00 -0.01 0.03 -0.03 0.09 0.06 42 1 0.37 -0.08 -0.11 -0.30 0.07 0.07 0.18 -0.05 -0.07 43 1 0.56 0.04 -0.49 -0.56 -0.02 0.51 0.20 0.08 -0.10 94 95 96 A A A Frequencies -- 1388.1421 1392.3372 1426.8075 Red. masses -- 4.5611 2.7534 3.8477 Frc consts -- 5.1783 3.1449 4.6152 IR Inten -- 721.7744 288.6074 82.7860 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 4 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.11 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.02 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.00 7 7 -0.01 -0.04 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.01 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.02 -0.08 0.10 0.01 0.04 -0.06 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.08 0.00 0.00 -0.01 13 6 -0.04 -0.01 0.08 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.03 -0.07 -0.00 0.01 -0.03 -0.02 0.05 0.03 0.04 15 6 -0.01 0.11 -0.01 -0.02 -0.05 -0.01 -0.16 -0.05 -0.19 16 6 -0.04 0.02 -0.06 0.01 0.01 0.02 0.10 0.12 0.13 17 6 0.05 -0.09 0.06 0.01 0.03 0.01 0.09 -0.05 0.12 18 6 0.00 0.07 0.00 0.00 -0.02 0.01 -0.13 -0.17 -0.17 19 6 -0.03 0.00 -0.05 -0.01 0.01 -0.01 0.08 0.13 0.09 20 6 0.02 -0.10 0.04 -0.00 0.02 -0.01 0.04 -0.08 0.07 21 6 -0.02 -0.00 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.03 -0.00 -0.00 0.02 23 6 0.01 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 -0.00 0.24 -0.05 0.00 -0.14 0.02 -0.00 0.01 0.00 25 6 0.01 -0.14 0.03 -0.01 0.06 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.00 -0.00 27 6 -0.04 0.10 0.10 0.02 -0.05 -0.06 -0.00 0.00 0.00 28 6 0.00 -0.08 0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.07 0.00 0.00 -0.00 30 6 -0.02 0.05 0.05 0.01 -0.02 -0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 0.02 -0.03 -0.17 0.01 -0.03 -0.13 0.00 0.01 0.01 34 1 -0.04 0.02 -0.05 0.03 0.02 0.05 -0.23 0.16 -0.37 35 1 -0.02 0.04 0.00 0.04 0.05 0.03 0.10 0.66 0.21 36 1 0.01 0.01 -0.07 -0.04 -0.01 0.13 0.00 0.00 -0.03 37 1 -0.03 -0.01 0.15 0.02 0.00 -0.09 -0.00 0.00 0.01 38 1 0.01 0.00 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.00 39 1 0.06 -0.20 -0.13 -0.03 0.11 0.07 0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.33 0.03 0.03 -0.19 -0.00 -0.00 0.01 41 1 -0.04 0.10 0.09 0.02 -0.04 -0.04 0.00 -0.00 0.00 42 1 0.42 -0.06 -0.31 0.66 -0.12 -0.44 -0.04 -0.02 0.13 43 1 -0.14 0.13 0.31 0.22 0.20 0.08 0.02 0.07 0.05 97 98 99 A A A Frequencies -- 1435.1941 1457.7500 1465.5485 Red. masses -- 4.5501 2.7710 3.2014 Frc consts -- 5.5220 3.4694 4.0513 IR Inten -- 15.5551 277.7280 180.4056 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.00 6 7 0.03 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.02 0.08 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.17 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.19 -0.22 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 0.02 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.01 0.01 0.13 0.01 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 0.06 -0.03 0.09 0.01 0.00 0.01 17 6 0.01 -0.00 0.02 -0.09 -0.10 -0.12 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.04 -0.06 0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 0.14 -0.02 0.18 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.09 -0.03 -0.11 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.12 0.02 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.12 -0.05 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.15 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.11 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 0.02 0.33 0.04 -0.00 0.05 0.03 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.27 0.01 -0.01 -0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 -0.27 -0.03 -0.42 -0.01 0.00 -0.02 35 1 0.02 0.04 0.02 -0.15 -0.22 -0.16 -0.00 -0.03 -0.01 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.11 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.09 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.19 0.42 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.10 -0.40 -0.16 40 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.20 0.28 41 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.44 -0.19 42 1 0.14 -0.00 -0.44 -0.15 0.16 -0.43 0.00 0.01 -0.06 43 1 -0.20 -0.02 0.19 -0.13 -0.40 -0.25 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1471.1920 1495.7207 1503.8873 Red. masses -- 1.4280 4.4037 3.5712 Frc consts -- 1.8210 5.8045 4.7588 IR Inten -- 50.3369 290.7466 41.1642 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 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 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.12 8 7 -0.02 0.04 0.04 -0.00 0.02 0.02 -0.02 0.24 0.21 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.02 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.11 0.11 12 6 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.04 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.00 -0.09 0.07 0.35 0.01 0.02 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.03 -0.12 -0.00 -0.00 0.02 27 6 -0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.00 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 -0.00 0.01 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.04 -0.02 -0.00 -0.03 -0.01 -0.01 -0.33 -0.11 33 1 -0.01 -0.01 0.05 -0.00 -0.00 0.03 -0.05 -0.02 0.31 34 1 -0.09 -0.01 -0.15 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.06 -0.11 -0.07 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.07 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.10 0.22 0.39 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.04 0.35 0.01 0.01 -0.05 39 1 -0.00 0.00 0.00 -0.09 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.07 -0.00 0.36 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.07 0.21 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.25 0.46 0.03 0.00 -0.06 0.08 0.05 -0.69 43 1 0.17 0.56 0.37 -0.00 -0.01 -0.01 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1564.2269 1577.5937 1581.2896 Red. masses -- 3.6549 6.0842 6.3868 Frc consts -- 5.2689 8.9217 9.4092 IR Inten -- 72.1785 441.9592 1108.2475 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 5 1 0.00 -0.02 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 6 7 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.01 0.03 0.10 7 7 0.00 -0.01 -0.01 -0.00 0.03 0.03 -0.00 0.06 0.06 8 7 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 0.01 0.06 9 7 -0.01 0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.06 0.03 10 7 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.01 11 6 -0.00 0.02 0.02 0.00 -0.06 -0.06 0.01 -0.13 -0.11 12 6 -0.00 -0.00 0.02 0.01 -0.02 -0.07 0.02 -0.04 -0.17 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.02 0.00 -0.04 -0.02 -0.02 0.01 -0.02 0.04 0.07 15 6 -0.03 -0.06 -0.03 0.09 0.27 0.10 -0.07 -0.22 -0.07 16 6 0.01 0.04 0.01 -0.05 -0.14 -0.07 0.06 0.10 0.07 17 6 0.01 -0.08 0.01 -0.01 0.26 -0.03 -0.01 -0.17 -0.00 18 6 0.01 0.06 0.01 -0.04 -0.23 -0.06 0.05 0.17 0.06 19 6 0.01 -0.02 0.01 0.02 0.08 0.02 -0.04 -0.05 -0.05 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.03 0.01 0.13 -0.01 21 6 -0.06 -0.06 0.18 0.04 0.05 -0.13 0.08 0.08 -0.25 22 6 0.05 0.06 -0.18 -0.04 -0.04 0.13 -0.07 -0.09 0.25 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 24 6 0.02 -0.11 -0.08 0.04 -0.03 -0.17 0.04 0.09 -0.15 25 6 -0.04 0.08 0.15 -0.04 0.08 0.13 -0.03 0.07 0.07 26 6 0.01 0.05 -0.11 0.00 0.03 -0.04 -0.00 0.00 0.01 27 6 0.03 -0.12 -0.05 0.02 -0.06 -0.05 0.01 -0.01 -0.04 28 6 -0.04 0.06 0.13 -0.02 -0.00 0.11 -0.01 -0.04 0.09 29 6 0.02 0.05 -0.12 0.02 0.05 -0.11 0.01 0.05 -0.10 30 6 0.02 -0.10 -0.02 0.02 -0.09 -0.01 0.01 -0.07 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.06 -0.02 -0.00 0.15 0.05 -0.00 0.31 0.11 33 1 0.00 -0.03 -0.02 -0.01 0.08 0.10 -0.01 0.19 0.22 34 1 -0.02 0.04 -0.04 0.07 -0.16 0.14 -0.05 0.12 -0.11 35 1 -0.03 -0.04 -0.04 0.07 0.19 0.16 -0.03 -0.17 -0.12 36 1 0.08 -0.03 -0.26 -0.08 0.02 0.22 -0.10 0.03 0.30 37 1 0.03 -0.05 -0.11 0.03 -0.09 -0.16 0.02 -0.07 -0.09 38 1 -0.08 -0.03 0.46 -0.04 -0.01 0.25 -0.02 -0.00 0.09 39 1 -0.10 0.26 0.27 -0.06 0.18 0.15 -0.03 0.12 0.06 40 1 -0.08 -0.03 0.39 -0.06 -0.02 0.29 -0.05 0.00 0.22 41 1 -0.09 0.23 0.26 -0.07 0.16 0.20 -0.06 0.13 0.16 42 1 -0.03 0.01 -0.02 0.06 -0.02 0.01 -0.03 0.01 -0.02 43 1 -0.03 -0.02 0.01 0.03 0.03 -0.01 0.06 -0.03 -0.10 106 107 108 A A A Frequencies -- 1585.7277 1628.6782 1643.1571 Red. masses -- 4.9250 6.9131 7.8403 Frc consts -- 7.2966 10.8042 12.4722 IR Inten -- 43.9226 1.3843 137.1189 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.03 0.02 -0.00 0.04 -0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.21 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.29 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.04 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.12 0.05 -0.15 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.25 -0.07 0.35 17 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.18 0.17 -0.27 18 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.12 0.04 0.16 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.20 0.04 -0.27 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.22 0.18 21 6 0.05 0.05 -0.16 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.05 0.15 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.04 -0.09 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.02 0.04 0.04 -0.02 0.35 -0.17 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.19 0.17 0.00 -0.01 0.00 27 6 0.01 -0.01 -0.02 -0.05 0.27 0.04 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.06 0.00 0.16 -0.13 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.00 0.04 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 0.00 -0.50 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.32 -0.41 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.30 -0.06 -0.45 35 1 0.00 -0.03 -0.01 -0.00 0.02 0.00 0.01 -0.25 0.05 36 1 -0.07 0.02 0.20 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.08 0.07 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.05 0.09 -0.13 -0.36 0.00 -0.01 -0.01 39 1 -0.02 0.06 0.03 0.10 -0.18 -0.34 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.12 -0.06 0.12 0.21 -0.00 0.01 -0.00 41 1 -0.03 0.06 0.08 -0.06 0.07 0.25 -0.00 0.00 0.01 42 1 0.00 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.01 0.05 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.3727 2362.0446 3126.7292 Red. masses -- 5.9382 12.6802 1.0648 Frc consts -- 9.8791 41.6823 6.1336 IR Inten -- 29.8418 233.5457 9.2849 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.06 -0.02 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.03 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.31 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.08 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 0.56 -0.54 112 113 114 A A A Frequencies -- 3158.9614 3220.4554 3230.9623 Red. masses -- 1.0882 1.1034 1.0890 Frc consts -- 6.3978 6.7423 6.6980 IR Inten -- 332.3926 1.0096 5.3918 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.57 -0.47 0.67 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.04 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.74 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.38 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.19 0.03 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.09 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.25 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3233.3325 3245.2291 3246.9275 Red. masses -- 1.0898 1.0962 1.0915 Frc consts -- 6.7126 6.8018 6.7800 IR Inten -- 0.7627 10.1584 6.8077 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.04 -0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 0.00 0.01 -0.02 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 1.00 0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 37 1 0.00 0.01 -0.01 0.01 0.06 -0.04 0.00 0.00 -0.00 38 1 0.03 -0.17 -0.02 0.12 -0.58 -0.08 -0.00 0.00 0.00 39 1 0.01 0.09 -0.12 -0.04 -0.48 0.59 0.00 0.00 -0.00 40 1 -0.16 0.81 0.11 0.02 -0.12 -0.02 -0.00 0.01 0.00 41 1 -0.03 -0.32 0.39 -0.01 -0.14 0.17 0.00 0.01 -0.02 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.8118 3251.0048 3286.1213 Red. masses -- 1.0959 1.0880 1.0943 Frc consts -- 6.8111 6.7752 6.9621 IR Inten -- 4.4443 22.2108 43.9235 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 -0.01 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 -0.08 -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 -0.01 -0.07 0.05 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.04 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.07 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 34 1 0.00 0.02 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 0.01 0.00 -0.00 0.99 0.11 0.00 0.01 0.00 37 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.13 0.80 -0.57 38 1 -0.03 0.15 0.02 0.00 -0.01 -0.00 -0.02 0.10 0.01 39 1 0.01 0.12 -0.15 -0.00 -0.00 0.01 0.00 0.01 -0.01 40 1 0.09 -0.48 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.64 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3286.1716 3312.1616 3822.8133 Red. masses -- 1.0976 1.1004 1.0663 Frc consts -- 6.9834 7.1128 9.1813 IR Inten -- 4.2853 2.3472 65.3620 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.08 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 0.01 0.04 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 12 6 0.00 0.01 -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 0.00 0.01 -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 -0.14 -0.46 0.86 -0.01 -0.03 0.06 -0.00 0.00 -0.00 33 1 -0.01 -0.06 0.04 0.11 0.86 -0.48 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 -0.07 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.01 -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 0.00 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 -- 5306.35036******************** X -0.19644 -0.59691 0.77789 Y 0.01101 0.79195 0.61048 Z 0.98045 -0.12849 0.14900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01632 0.00277 0.00264 Rotational constants (GHZ): 0.34011 0.05778 0.05495 Zero-point vibrational energy 801905.6 (Joules/Mol) 191.66005 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.79 18.45 40.57 43.22 63.31 (Kelvin) 68.40 87.11 115.16 131.40 148.42 184.50 199.64 229.24 236.04 257.21 273.62 327.66 355.36 398.38 410.79 422.07 447.99 496.86 520.64 547.38 571.63 581.82 588.94 620.21 636.51 665.97 701.79 744.53 770.23 773.23 802.25 813.61 821.05 837.64 843.52 858.69 899.76 934.76 949.87 967.35 973.08 1004.62 1009.24 1049.31 1071.89 1114.90 1131.96 1152.53 1167.33 1217.89 1224.06 1240.76 1246.47 1254.16 1257.68 1296.86 1298.90 1310.00 1351.11 1368.53 1407.29 1415.77 1440.63 1447.38 1483.53 1492.65 1495.28 1516.35 1583.54 1666.63 1692.06 1697.23 1704.74 1751.53 1753.05 1784.90 1789.12 1791.98 1810.91 1843.24 1858.86 1878.12 1909.19 1918.75 1933.56 1957.40 1969.27 1987.34 1997.23 2003.26 2052.86 2064.92 2097.38 2108.60 2116.72 2152.01 2163.76 2250.57 2269.81 2275.12 2281.51 2343.30 2364.14 2417.68 3398.46 4498.67 4545.04 4633.52 4648.63 4652.04 4669.16 4671.60 4672.88 4677.47 4728.00 4728.07 4765.46 5500.18 Zero-point correction= 0.305430 (Hartree/Particle) Thermal correction to Energy= 0.330406 Thermal correction to Enthalpy= 0.331350 Thermal correction to Gibbs Free Energy= 0.246244 Sum of electronic and zero-point Energies= -1753.286043 Sum of electronic and thermal Energies= -1753.261067 Sum of electronic and thermal Enthalpies= -1753.260123 Sum of electronic and thermal Free Energies= -1753.345229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.333 95.436 179.122 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.941 Vibrational 205.555 89.475 98.178 Vibration 1 0.593 1.987 7.589 Vibration 2 0.593 1.987 7.517 Vibration 3 0.593 1.984 5.952 Vibration 4 0.594 1.984 5.827 Vibration 5 0.595 1.980 5.070 Vibration 6 0.595 1.979 4.917 Vibration 7 0.597 1.973 4.439 Vibration 8 0.600 1.963 3.890 Vibration 9 0.602 1.955 3.631 Vibration 10 0.605 1.947 3.394 Vibration 11 0.611 1.925 2.972 Vibration 12 0.614 1.915 2.821 Vibration 13 0.621 1.892 2.558 Vibration 14 0.623 1.887 2.502 Vibration 15 0.629 1.868 2.341 Vibration 16 0.633 1.853 2.226 Vibration 17 0.651 1.799 1.897 Vibration 18 0.661 1.768 1.752 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.500 Vibration 21 0.688 1.686 1.455 Vibration 22 0.700 1.652 1.355 Vibration 23 0.724 1.585 1.187 Vibration 24 0.736 1.551 1.114 Vibration 25 0.750 1.512 1.037 Vibration 26 0.764 1.476 0.973 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.792 1.403 0.855 Vibration 30 0.802 1.378 0.819 Vibration 31 0.821 1.332 0.758 Vibration 32 0.844 1.277 0.689 Vibration 33 0.872 1.211 0.616 Vibration 34 0.890 1.172 0.575 Vibration 35 0.892 1.167 0.571 Vibration 36 0.913 1.123 0.529 Vibration 37 0.921 1.106 0.513 Vibration 38 0.927 1.095 0.503 Vibration 39 0.939 1.070 0.481 Vibration 40 0.943 1.061 0.474 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.544393-113 -113.264088 -260.800200 Total V=0 0.167383D+28 27.223711 62.684911 Vib (Bot) 0.606882-129 -129.216896 -297.532898 Vib (Bot) 1 0.167524D+02 1.224077 2.818543 Vib (Bot) 2 0.161592D+02 1.208420 2.782491 Vib (Bot) 3 0.734312D+01 0.865881 1.993764 Vib (Bot) 4 0.689241D+01 0.838371 1.930420 Vib (Bot) 5 0.470084D+01 0.672175 1.547741 Vib (Bot) 6 0.434966D+01 0.638455 1.470098 Vib (Bot) 7 0.341039D+01 0.532804 1.226827 Vib (Bot) 8 0.257297D+01 0.410436 0.945063 Vib (Bot) 9 0.225082D+01 0.352341 0.811296 Vib (Bot) 10 0.198826D+01 0.298472 0.687257 Vib (Bot) 11 0.159051D+01 0.201535 0.464052 Vib (Bot) 12 0.146589D+01 0.166100 0.382460 Vib (Bot) 13 0.126912D+01 0.103504 0.238326 Vib (Bot) 14 0.123074D+01 0.090166 0.207614 Vib (Bot) 15 0.112397D+01 0.050754 0.116864 Vib (Bot) 16 0.105233D+01 0.022154 0.051011 Vib (Bot) 17 0.865723D+00 -0.062621 -0.144191 Vib (Bot) 18 0.791335D+00 -0.101640 -0.234034 Vib (Bot) 19 0.695508D+00 -0.157698 -0.363113 Vib (Bot) 20 0.671408D+00 -0.173014 -0.398379 Vib (Bot) 21 0.650687D+00 -0.186628 -0.429727 Vib (Bot) 22 0.606820D+00 -0.216940 -0.499523 Vib (Bot) 23 0.535869D+00 -0.270941 -0.623865 Vib (Bot) 24 0.505891D+00 -0.295943 -0.681434 Vib (Bot) 25 0.475098D+00 -0.323217 -0.744234 Vib (Bot) 26 0.449499D+00 -0.347271 -0.799621 Vib (Bot) 27 0.439342D+00 -0.357198 -0.822478 Vib (Bot) 28 0.432434D+00 -0.364080 -0.838325 Vib (Bot) 29 0.403867D+00 -0.393762 -0.906670 Vib (Bot) 30 0.390010D+00 -0.408924 -0.941583 Vib (Bot) 31 0.366585D+00 -0.435825 -1.003525 Vib (Bot) 32 0.340588D+00 -0.467771 -1.077082 Vib (Bot) 33 0.312645D+00 -0.504949 -1.162688 Vib (Bot) 34 0.297256D+00 -0.526870 -1.213163 Vib (Bot) 35 0.295526D+00 -0.529404 -1.218999 Vib (Bot) 36 0.279392D+00 -0.553786 -1.275140 Vib (Bot) 37 0.273374D+00 -0.563243 -1.296915 Vib (Bot) 38 0.269523D+00 -0.569405 -1.311103 Vib (Bot) 39 0.261166D+00 -0.583083 -1.342597 Vib (Bot) 40 0.258278D+00 -0.587913 -1.353720 Vib (Bot) 41 0.251011D+00 -0.600307 -1.382258 Vib (V=0) 0.186596D+12 11.270903 25.952213 Vib (V=0) 1 0.172599D+02 1.237038 2.848385 Vib (V=0) 2 0.166670D+02 1.221856 2.813428 Vib (V=0) 3 0.786012D+01 0.895429 2.061802 Vib (V=0) 4 0.741052D+01 0.869849 2.002900 Vib (V=0) 5 0.522735D+01 0.718282 1.653905 Vib (V=0) 6 0.487830D+01 0.688269 1.584797 Vib (V=0) 7 0.394685D+01 0.596250 1.372917 Vib (V=0) 8 0.312111D+01 0.494309 1.138188 Vib (V=0) 9 0.280569D+01 0.448040 1.031649 Vib (V=0) 10 0.255016D+01 0.406568 0.936156 Vib (V=0) 11 0.216725D+01 0.335908 0.773457 Vib (V=0) 12 0.204881D+01 0.311502 0.717261 Vib (V=0) 13 0.186407D+01 0.270461 0.622760 Vib (V=0) 14 0.182843D+01 0.262078 0.603456 Vib (V=0) 15 0.173016D+01 0.238087 0.548216 Vib (V=0) 16 0.166508D+01 0.221435 0.509872 Vib (V=0) 17 0.149974D+01 0.176015 0.405290 Vib (V=0) 18 0.143606D+01 0.157173 0.361904 Vib (V=0) 19 0.135658D+01 0.132446 0.304968 Vib (V=0) 20 0.133713D+01 0.126174 0.290526 Vib (V=0) 21 0.132061D+01 0.120773 0.278090 Vib (V=0) 22 0.128628D+01 0.109334 0.251751 Vib (V=0) 23 0.123291D+01 0.090931 0.209377 Vib (V=0) 24 0.121128D+01 0.083246 0.191681 Vib (V=0) 25 0.118972D+01 0.075446 0.173721 Vib (V=0) 26 0.117235D+01 0.069056 0.159007 Vib (V=0) 27 0.116560D+01 0.066549 0.153235 Vib (V=0) 28 0.116106D+01 0.064854 0.149333 Vib (V=0) 29 0.114274D+01 0.057946 0.133425 Vib (V=0) 30 0.113412D+01 0.054659 0.125857 Vib (V=0) 31 0.111999D+01 0.049213 0.113318 Vib (V=0) 32 0.110498D+01 0.043354 0.099827 Vib (V=0) 33 0.108970D+01 0.037307 0.085903 Vib (V=0) 34 0.108169D+01 0.034102 0.078523 Vib (V=0) 35 0.108081D+01 0.033748 0.077707 Vib (V=0) 36 0.107277D+01 0.030505 0.070240 Vib (V=0) 37 0.106985D+01 0.029324 0.067522 Vib (V=0) 38 0.106802D+01 0.028578 0.065803 Vib (V=0) 39 0.106410D+01 0.026982 0.062129 Vib (V=0) 40 0.106277D+01 0.026438 0.060876 Vib (V=0) 41 0.105947D+01 0.025089 0.057769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264123D+08 7.421806 17.089340 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000519 -0.000000117 -0.000000325 2 9 0.000000010 0.000001312 0.000000013 3 9 0.000000620 0.000000138 0.000000384 4 8 -0.000000368 0.000000168 -0.000000207 5 1 -0.000000420 0.000000355 -0.000000256 6 7 -0.000000279 0.000000143 -0.000000175 7 7 0.000000205 -0.000000018 0.000000041 8 7 -0.000000079 -0.000000115 0.000000070 9 7 0.000000049 -0.000000175 -0.000000082 10 7 0.000000318 -0.000000779 0.000000185 11 6 -0.000000004 0.000000178 -0.000000017 12 6 -0.000000329 -0.000000002 -0.000000296 13 6 0.000000003 -0.000000216 -0.000000051 14 6 -0.000000074 0.000000018 0.000000166 15 6 0.000000121 0.000000475 0.000000019 16 6 -0.000000035 0.000000712 -0.000000078 17 6 0.000000092 0.000000981 -0.000000006 18 6 0.000000480 0.000001000 0.000000295 19 6 0.000000588 0.000000627 0.000000336 20 6 0.000000339 0.000000447 0.000000255 21 6 0.000000068 -0.000000065 -0.000000042 22 6 -0.000000105 -0.000000084 0.000000012 23 6 -0.000000455 -0.000000217 -0.000000298 24 6 -0.000000203 -0.000000319 -0.000000064 25 6 -0.000000077 -0.000000364 -0.000000052 26 6 -0.000000271 -0.000000513 -0.000000180 27 6 -0.000000184 -0.000000575 -0.000000074 28 6 0.000000138 -0.000000619 0.000000038 29 6 0.000000320 -0.000000456 0.000000210 30 6 0.000000222 -0.000000360 0.000000149 31 6 0.000000204 -0.000000672 0.000000203 32 1 0.000000127 0.000000219 0.000000074 33 1 -0.000000545 -0.000000033 -0.000000316 34 1 -0.000000286 0.000000715 -0.000000177 35 1 0.000000543 0.000001235 0.000000317 36 1 0.000000294 -0.000000027 0.000000181 37 1 -0.000000671 -0.000000340 -0.000000404 38 1 -0.000000508 -0.000000568 -0.000000308 39 1 -0.000000331 -0.000000722 -0.000000197 40 1 0.000000555 -0.000000430 0.000000358 41 1 0.000000373 -0.000000252 0.000000238 42 1 0.000000205 -0.000000280 0.000000142 43 1 -0.000000135 -0.000000406 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000099 RMS 0.000000020 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 --- 0.00047 0.00270 0.00413 0.00581 0.00655 Eigenvalues --- 0.00857 0.01125 0.01283 0.01520 0.01547 Eigenvalues --- 0.01656 0.01698 0.01728 0.01827 0.01868 Eigenvalues --- 0.02072 0.02140 0.02277 0.02331 0.02343 Eigenvalues --- 0.02432 0.02593 0.02629 0.02700 0.02746 Eigenvalues --- 0.02794 0.02838 0.03110 0.03339 0.03564 Eigenvalues --- 0.03733 0.04257 0.04351 0.04789 0.05495 Eigenvalues --- 0.05774 0.05832 0.06346 0.06598 0.07306 Eigenvalues --- 0.07449 0.08023 0.08149 0.09909 0.10349 Eigenvalues --- 0.10871 0.11036 0.11438 0.11479 0.11844 Eigenvalues --- 0.11849 0.11968 0.12054 0.12121 0.12871 Eigenvalues --- 0.13715 0.14660 0.15389 0.15506 0.16340 Eigenvalues --- 0.17010 0.17530 0.17675 0.18021 0.18992 Eigenvalues --- 0.19340 0.19611 0.20175 0.20999 0.21858 Eigenvalues --- 0.21951 0.22823 0.23938 0.24753 0.26088 Eigenvalues --- 0.27094 0.28148 0.28498 0.29008 0.29796 Eigenvalues --- 0.31259 0.31743 0.32474 0.34876 0.34977 Eigenvalues --- 0.35057 0.35609 0.35976 0.36630 0.36871 Eigenvalues --- 0.36897 0.36926 0.37186 0.37333 0.37422 Eigenvalues --- 0.37482 0.37836 0.38048 0.38474 0.38638 Eigenvalues --- 0.38987 0.39710 0.40893 0.42039 0.43408 Eigenvalues --- 0.43428 0.43558 0.44941 0.46242 0.46472 Eigenvalues --- 0.47567 0.47669 0.48156 0.48493 0.51663 Eigenvalues --- 0.52450 0.52609 0.52822 0.53506 0.53654 Eigenvalues --- 0.58003 0.62557 1.26020 Angle between quadratic step and forces= 81.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35881 -0.00000 0.00000 0.00000 0.00000 3.35881 R2 3.18136 -0.00000 0.00000 0.00000 0.00000 3.18136 R3 2.55244 -0.00000 0.00000 -0.00000 -0.00000 2.55244 R4 2.60079 0.00000 0.00000 0.00000 0.00000 2.60079 R5 1.82758 0.00000 0.00000 0.00000 0.00000 1.82758 R6 2.66590 -0.00000 0.00000 -0.00000 -0.00000 2.66590 R7 2.56888 -0.00000 0.00000 0.00000 0.00000 2.56888 R8 2.49564 0.00000 0.00000 -0.00000 -0.00000 2.49564 R9 2.55401 0.00000 0.00000 0.00000 0.00000 2.55401 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54389 0.00000 0.00000 0.00000 0.00000 2.54389 R12 2.71908 0.00000 0.00000 0.00000 0.00000 2.71908 R13 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R14 2.52619 0.00000 0.00000 0.00000 0.00000 2.52619 R15 2.19764 -0.00000 0.00000 -0.00000 -0.00000 2.19764 R16 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92931 0.00000 0.00000 0.00000 0.00000 2.92931 R19 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R20 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R21 2.94802 0.00000 0.00000 0.00000 0.00000 2.94802 R22 2.79042 -0.00000 0.00000 -0.00000 -0.00000 2.79042 R23 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62390 0.00000 0.00000 0.00000 0.00000 2.62390 R26 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 R27 2.64131 -0.00000 0.00000 -0.00000 -0.00000 2.64131 R28 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R29 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R30 2.58885 -0.00000 0.00000 -0.00000 -0.00000 2.58885 R31 2.60940 -0.00000 0.00000 0.00000 0.00000 2.60940 R32 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R34 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R35 2.77635 -0.00000 0.00000 -0.00000 -0.00000 2.77635 R36 2.64940 0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65119 -0.00000 0.00000 -0.00000 -0.00000 2.65119 R38 2.62066 0.00000 0.00000 0.00000 0.00000 2.62066 R39 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R40 2.64899 -0.00000 0.00000 -0.00000 -0.00000 2.64899 R41 2.05001 -0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R43 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R44 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R45 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04959 A1 1.55082 -0.00000 0.00000 -0.00000 -0.00000 1.55082 A2 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A3 1.78724 0.00000 0.00000 0.00000 0.00000 1.78724 A4 1.78476 0.00000 0.00000 0.00000 0.00000 1.78476 A5 1.91696 -0.00000 0.00000 -0.00000 -0.00000 1.91696 A6 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A7 2.24785 0.00000 0.00000 0.00000 0.00000 2.24785 A8 1.95541 -0.00000 0.00000 -0.00000 -0.00000 1.95541 A9 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A10 2.15097 -0.00000 0.00000 -0.00000 -0.00000 2.15097 A11 2.12127 0.00000 0.00000 0.00000 0.00000 2.12127 A12 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A13 2.21988 0.00000 0.00000 0.00000 0.00000 2.21988 A14 2.13851 -0.00000 0.00000 -0.00000 -0.00000 2.13851 A15 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A16 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A17 1.91695 -0.00000 0.00000 0.00000 0.00000 1.91695 A18 1.92906 -0.00000 0.00000 -0.00000 -0.00000 1.92906 A19 1.89008 -0.00000 0.00000 0.00000 0.00000 1.89008 A20 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A21 1.82795 0.00000 0.00000 0.00000 0.00000 1.82795 A22 1.95627 0.00000 0.00000 -0.00000 -0.00000 1.95627 A23 1.95940 -0.00000 0.00000 -0.00000 -0.00000 1.95940 A24 1.90628 -0.00000 0.00000 -0.00000 -0.00000 1.90628 A25 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A26 1.87622 0.00000 0.00000 0.00000 0.00000 1.87622 A27 2.08501 0.00000 0.00000 -0.00000 -0.00000 2.08501 A28 2.12813 -0.00000 0.00000 0.00000 0.00000 2.12813 A29 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 A30 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A31 2.13404 0.00000 0.00000 -0.00000 -0.00000 2.13404 A32 2.07569 -0.00000 0.00000 0.00000 0.00000 2.07569 A33 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A34 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A35 2.12682 -0.00000 0.00000 -0.00000 -0.00000 2.12682 A36 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A37 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A38 2.14255 0.00000 0.00000 0.00000 0.00000 2.14255 A39 2.07413 0.00000 0.00000 0.00000 0.00000 2.07414 A40 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 A41 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A42 2.14599 -0.00000 0.00000 -0.00000 -0.00000 2.14599 A43 2.22091 -0.00000 0.00000 0.00000 0.00000 2.22091 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01476 0.00000 0.00000 -0.00000 -0.00000 2.01476 A46 1.96837 0.00000 0.00000 0.00000 0.00000 1.96837 A47 2.19499 -0.00000 0.00000 -0.00000 -0.00000 2.19499 A48 2.11836 -0.00000 0.00000 -0.00000 -0.00000 2.11836 A49 1.95217 -0.00000 0.00000 -0.00000 -0.00000 1.95217 A50 2.10115 -0.00000 0.00000 0.00000 0.00000 2.10115 A51 2.22978 0.00000 0.00000 -0.00000 -0.00000 2.22978 A52 1.99792 -0.00000 0.00000 0.00000 0.00000 1.99792 A53 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A54 2.18565 0.00000 0.00000 -0.00000 -0.00000 2.18565 A55 2.12119 -0.00000 0.00000 -0.00000 -0.00000 2.12119 A56 2.07879 0.00000 0.00000 0.00000 0.00000 2.07879 A57 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A58 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A59 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A60 2.07078 0.00000 0.00000 0.00000 0.00000 2.07078 A61 2.08764 0.00000 0.00000 -0.00000 -0.00000 2.08764 A62 2.10124 -0.00000 0.00000 0.00000 0.00000 2.10124 A63 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A64 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A65 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A66 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A67 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08668 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10480 -0.00000 0.00000 -0.00000 -0.00000 2.10480 A71 2.07943 0.00000 0.00000 0.00000 0.00000 2.07943 A72 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A73 3.14191 -0.00000 0.00000 -0.00000 -0.00000 3.14191 A74 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D2 3.07542 -0.00000 0.00000 -0.00000 -0.00000 3.07542 D3 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D4 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D5 -2.88304 0.00000 0.00000 -0.00000 -0.00000 -2.88304 D6 -0.81832 -0.00000 0.00000 -0.00000 -0.00000 -0.81833 D7 1.29557 -0.00000 0.00000 -0.00000 -0.00000 1.29556 D8 0.00332 0.00000 0.00000 0.00000 0.00000 0.00332 D9 3.13557 -0.00000 0.00000 0.00000 0.00000 3.13557 D10 -0.01069 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D11 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D12 -0.01166 0.00000 0.00000 0.00000 0.00000 -0.01166 D13 -3.03101 0.00000 0.00000 0.00000 0.00000 -3.03101 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D16 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D17 -3.12649 -0.00000 0.00000 0.00000 0.00000 -3.12649 D18 3.02180 0.00000 0.00000 -0.00000 -0.00000 3.02180 D19 -0.11950 0.00000 0.00000 -0.00000 -0.00000 -0.11950 D20 1.75503 0.00000 0.00000 0.00000 0.00000 1.75504 D21 -0.35484 0.00000 0.00000 0.00000 0.00000 -0.35483 D22 -2.44362 0.00000 0.00000 0.00001 0.00001 -2.44361 D23 -1.23885 0.00000 0.00000 0.00000 0.00000 -1.23885 D24 2.93446 0.00000 0.00000 0.00001 0.00001 2.93446 D25 0.84568 0.00000 0.00000 0.00001 0.00001 0.84568 D26 0.01285 0.00000 0.00000 0.00000 0.00000 0.01285 D27 -3.07367 0.00000 0.00000 0.00000 0.00000 -3.07367 D28 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D29 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D30 1.20695 0.00000 0.00000 0.00000 0.00000 1.20695 D31 -0.89140 0.00000 0.00000 0.00000 0.00000 -0.89140 D32 -2.95752 0.00000 0.00000 0.00000 0.00000 -2.95752 D33 -2.99514 0.00000 0.00000 0.00000 0.00000 -2.99514 D34 1.18969 0.00000 0.00000 0.00000 0.00000 1.18969 D35 -0.87642 0.00000 0.00000 0.00000 0.00000 -0.87642 D36 -0.89374 -0.00000 0.00000 0.00000 0.00000 -0.89374 D37 -2.99209 -0.00000 0.00000 0.00000 0.00000 -2.99209 D38 1.22498 -0.00000 0.00000 0.00000 0.00000 1.22498 D39 -0.08513 -0.00000 0.00000 -0.00000 -0.00000 -0.08513 D40 -3.12123 -0.00000 0.00000 -0.00000 -0.00000 -3.12124 D41 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 D42 -1.10356 -0.00000 0.00000 -0.00000 -0.00000 -1.10356 D43 -2.24631 -0.00000 0.00000 -0.00000 -0.00000 -2.24631 D44 1.00077 -0.00000 0.00000 -0.00000 -0.00000 1.00077 D45 0.14582 0.00000 0.00000 0.00000 0.00000 0.14583 D46 -3.00521 0.00000 0.00000 0.00000 0.00000 -3.00521 D47 -1.89390 -0.00000 0.00000 0.00000 0.00000 -1.89390 D48 1.23825 -0.00000 0.00000 0.00000 0.00000 1.23825 D49 2.30509 0.00000 0.00000 0.00000 0.00000 2.30509 D50 -0.84594 0.00000 0.00000 0.00000 0.00000 -0.84594 D51 -3.06603 0.00000 0.00000 0.00000 0.00000 -3.06603 D52 0.01369 0.00000 0.00000 0.00000 0.00000 0.01369 D53 -0.02614 0.00000 0.00000 0.00000 0.00000 -0.02614 D54 3.05358 0.00000 0.00000 0.00000 0.00000 3.05358 D55 0.01714 0.00000 0.00000 -0.00000 -0.00000 0.01714 D56 3.10851 -0.00000 0.00000 -0.00000 -0.00000 3.10851 D57 -3.02011 0.00000 0.00000 0.00000 0.00000 -3.02011 D58 0.07127 -0.00000 0.00000 -0.00000 -0.00000 0.07127 D59 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D60 -0.04765 0.00000 0.00000 0.00000 0.00000 -0.04765 D61 0.05435 -0.00000 0.00000 -0.00000 -0.00000 0.05435 D62 -3.12947 -0.00000 0.00000 -0.00000 -0.00000 -3.12947 D63 -3.10514 -0.00000 0.00000 -0.00000 -0.00000 -3.10514 D64 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D65 0.07928 -0.00000 0.00000 -0.00000 -0.00000 0.07928 D66 -3.02067 0.00000 0.00000 -0.00000 -0.00000 -3.02067 D67 -0.03480 -0.00000 0.00000 -0.00000 -0.00000 -0.03480 D68 3.06311 -0.00000 0.00000 0.00000 0.00000 3.06311 D69 3.05006 -0.00000 0.00000 -0.00000 -0.00000 3.05006 D70 -0.04017 0.00000 0.00000 0.00000 0.00000 -0.04017 D71 0.06166 -0.00000 0.00000 -0.00000 -0.00000 0.06166 D72 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D73 -3.07065 -0.00000 0.00000 0.00000 0.00000 -3.07065 D74 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D75 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D76 3.13516 -0.00000 0.00000 -0.00000 -0.00000 3.13516 D77 -3.12269 -0.00000 0.00000 0.00000 0.00000 -3.12269 D78 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D79 -3.01428 0.00000 0.00000 0.00003 0.00003 -3.01426 D80 0.12464 0.00000 0.00000 0.00003 0.00003 0.12466 D81 0.13988 0.00000 0.00000 0.00003 0.00003 0.13991 D82 -3.00439 0.00000 0.00000 0.00003 0.00003 -3.00436 D83 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D84 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D85 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D86 -3.12783 -0.00000 0.00000 0.00000 0.00000 -3.12783 D87 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D88 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D89 -0.00325 -0.00000 0.00000 -0.00000 -0.00000 -0.00325 D90 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D91 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D92 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13012 0.00000 0.00000 -0.00000 -0.00000 3.13012 D94 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D95 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D96 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D97 3.13720 -0.00000 0.00000 -0.00000 -0.00000 3.13720 D98 -0.00274 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D99 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D100 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D101 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D102 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D103 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.248393D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6835 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3507 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3763 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4107 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.343 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3368 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5501 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.56 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4766 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3977 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3857 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.37 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3808 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4064 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8554 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0362 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4015 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2594 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8339 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9296 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7925 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0366 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2166 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2416 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5396 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2824 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1899 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5277 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.536 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7793 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8334 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5267 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2937 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8716 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7338 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0858 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2652 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2217 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0393 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4997 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4624 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9327 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3371 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7073 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2714 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9283 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.323 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7753 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8577 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0938 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1016 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7591 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.8392 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2965 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6855 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.956 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2486 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3119 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4374 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7793 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7635 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3729 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8513 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3871 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7572 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4727 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2953 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2285 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5355 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.106 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3584 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5288 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8217 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.647 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6131 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.392 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9946 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.3456 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7935 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8608 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5579 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9674 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4746 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5959 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1426 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2614 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0184 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9983 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4712 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2085 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0884 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3838 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1863 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8866 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2304 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1901 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6547 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6124 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3704 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6682 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6641 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2952 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1794 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8491 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1346 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1366 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8471 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5562 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3305 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0088 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9809 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1324 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4541 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7361 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1085 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6797 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9666 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1532 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0734 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4532 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6089 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.1645 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.2153 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2072 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4339 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.1863 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8777 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8336 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7264 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2296 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.7039 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.3401 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.3552 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.1857 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.5126 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.9465 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.0721 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.4688 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6707 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.7844 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4976 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9575 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 0.9819 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1047 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0395 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0833 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6894 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7299 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1139 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3054 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9114 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.4745 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5422 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0719 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9941 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.5031 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7554 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3014 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5326 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9468 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9352 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.479 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3145 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6313 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9167 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4001 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.7042 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.1426 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.016 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.1372 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9547 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6348 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1988 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2116 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9637 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.062 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1861 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9123 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0805 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8809 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3426 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4579 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0527 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9582 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7485 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1569 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0654 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9899 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9708 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1047 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0551 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.869 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0315 -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 0.552846D+01 0.140519D+02 0.468722D+02 x 0.198117D+00 0.503562D+00 0.167970D+01 y -0.434170D+01 -0.110355D+02 -0.368104D+02 z 0.341676D+01 0.868454D+01 0.289685D+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 0.655437D+03 0.971257D+02 0.108067D+03 aniso 0.104754D+04 0.155229D+03 0.172716D+03 xx 0.214811D+03 0.318317D+02 0.354176D+02 yx -0.607054D+02 -0.899561D+01 -0.100090D+02 yy 0.535623D+03 0.793711D+02 0.883122D+02 zx 0.135257D+02 0.200431D+01 0.223009D+01 zy -0.317195D+03 -0.470034D+02 -0.522984D+02 zz 0.121588D+04 0.180174D+03 0.200471D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.76708790 17.83124193 1.28896062 9 0.03989687 10.47598037 -9.54567905 9 5.55256590 19.16273961 -9.17647167 8 4.88075899 14.53141022 -2.66419501 1 3.08940432 14.19125634 -2.54006523 7 9.28753858 9.74886451 -7.00681378 7 9.20352202 13.62314733 -8.81466826 7 8.82256346 13.79588943 -6.29514717 7 3.14977676 22.11345972 -1.07841261 7 -0.83824459 34.43967383 5.11338986 6 9.47807792 11.16495267 -9.14165216 6 8.85821441 11.47434709 -5.25564351 6 8.17450662 16.17018227 -5.13922702 6 5.29629120 16.30435117 -4.61125063 6 3.82511880 15.61450912 -7.07104050 6 2.48116575 13.34510120 -7.18703821 6 1.32525820 12.67892277 -9.44645357 6 1.38228399 14.26066643 -11.56101252 6 2.77680760 16.47460693 -11.45775189 6 3.99419632 17.08202664 -9.25522139 6 4.53252369 18.88451814 -3.87242716 6 3.80147426 19.69781237 -1.50323612 6 2.89329513 20.41391925 2.92826428 6 2.65673955 22.54721937 1.36093437 6 1.91001066 25.08305341 2.20950222 6 1.65841416 25.66531531 4.78185053 6 0.94948395 28.07202612 5.53883536 6 0.48500043 29.93467402 3.71347856 6 0.73601338 29.37472542 1.13479697 6 1.44488358 26.96365942 0.39959504 6 -0.24467238 32.41890715 4.48585089 1 9.84452271 10.36623291 -10.98689726 1 8.56654050 11.16095643 -3.26089087 1 2.39976170 12.04084210 -5.61055536 1 0.25727062 13.72675820 -13.20345867 1 4.55338923 20.32534868 -5.33032803 1 2.56315197 20.29758322 4.94336642 1 2.03036201 24.25235092 6.21992384 1 0.75960213 28.51898033 7.53050112 1 0.37332874 30.82521247 -0.26824240 1 1.64412259 26.50672672 -1.58845525 1 8.74202903 17.66983079 -6.42506194 1 9.17274629 16.37047683 -3.34340914 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.552846D+01 0.140519D+02 0.468722D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.552846D+01 0.140519D+02 0.468722D+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 0.655437D+03 0.971257D+02 0.108067D+03 aniso 0.104754D+04 0.155229D+03 0.172716D+03 xx 0.213511D+03 0.316390D+02 0.352031D+02 yx -0.489679D+02 -0.725629D+01 -0.807372D+01 yy 0.645832D+03 0.957025D+02 0.106483D+03 zx 0.170438D+02 0.252563D+01 0.281014D+01 zy 0.404297D+03 0.599107D+02 0.666596D+02 zz 0.110697D+04 0.164036D+03 0.182514D+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,2.1804406579,5.338168168 6,7.7604584994\F,-0.0635003841,7.3979297142,1.2309756717\F,2.938319379 4,10.1398705966,4.8572457519\O,2.6639643219,5.9106891995,5.075116446\H ,1.7159957044,5.7312255184,5.0083213511\N,4.8677100585,6.1898329665,1. 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