Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_n-hexane.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37863.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= 37865. 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 25-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------ # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=n-hexane) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=142,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=142,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-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 2.13129 5.33038 7.72354 F -0.29028 7.47044 1.32544 F 2.89731 10.20974 4.81738 O 2.63403 5.9347 5.02504 H 1.69092 5.76017 4.90966 N 5.24055 6.03249 1.66086 N 4.9672 8.10324 2.53636 N 4.75038 7.14997 3.48558 N 1.85561 7.7105 8.76275 N -0.03331 9.15924 16.00028 C 5.25457 7.38253 1.46893 C 4.91776 5.92427 2.93372 C 4.37796 7.51612 4.8346 C 2.85749 7.33835 5.12389 C 1.98532 8.1362 4.0819 C 1.20026 7.44756 3.14836 C 0.46573 8.16151 2.21319 C 0.4333 9.55774 2.20811 C 1.24445 10.19735 3.11236 C 2.01903 9.53059 4.00981 C 2.50406 7.84482 6.47113 C 2.1594 7.11849 7.59899 C 1.71497 5.48985 9.36948 C 1.61824 6.83076 9.75232 C 1.26899 7.31279 11.10242 C 1.17009 6.43868 12.1953 C 0.83586 6.90958 13.4563 C 0.59225 8.2768 13.6517 C 0.69249 9.15925 12.56599 C 1.02852 8.67978 11.30881 C 0.24639 8.76586 14.95032 H 5.48866 7.8432 0.52075 H 4.7925 5.00895 3.49096 H 1.19426 6.36756 3.07891 H -0.26295 10.07718 1.55462 H 2.50841 8.91876 6.61056 H 1.5473 4.61136 9.97441 H 1.36482 5.37914 12.07412 H 0.76493 6.22554 14.29385 H 0.50623 10.21658 12.71437 H 1.10738 9.36008 10.47037 H 4.66962 8.55219 4.98337 H 4.92303 6.88568 5.54021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7927 estimate D2E/DX2 ! ! R2 R(1,23) 1.7052 estimate D2E/DX2 ! ! R3 R(2,17) 1.3554 estimate D2E/DX2 ! ! R4 R(3,20) 1.3729 estimate D2E/DX2 ! ! R5 R(4,5) 0.966 estimate D2E/DX2 ! ! R6 R(4,14) 1.4248 estimate D2E/DX2 ! ! R7 R(6,11) 1.3637 estimate D2E/DX2 ! ! R8 R(6,12) 1.3176 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3546 estimate D2E/DX2 ! ! R12 R(8,13) 1.4466 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3452 estimate D2E/DX2 ! ! R15 R(10,31) 1.1556 estimate D2E/DX2 ! ! R16 R(11,32) 1.0798 estimate D2E/DX2 ! ! R17 R(12,33) 1.0789 estimate D2E/DX2 ! ! R18 R(13,14) 1.5579 estimate D2E/DX2 ! ! R19 R(13,42) 1.0866 estimate D2E/DX2 ! ! R20 R(13,43) 1.092 estimate D2E/DX2 ! ! R21 R(14,15) 1.5758 estimate D2E/DX2 ! ! R22 R(14,21) 1.4821 estimate D2E/DX2 ! ! R23 R(15,16) 1.4007 estimate D2E/DX2 ! ! R24 R(15,20) 1.3967 estimate D2E/DX2 ! ! R25 R(16,17) 1.387 estimate D2E/DX2 ! ! R26 R(16,34) 1.0822 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.3729 estimate D2E/DX2 ! ! R29 R(18,35) 1.087 estimate D2E/DX2 ! ! R30 R(19,20) 1.3601 estimate D2E/DX2 ! ! R31 R(21,22) 1.3851 estimate D2E/DX2 ! ! R32 R(21,36) 1.083 estimate D2E/DX2 ! ! R33 R(23,24) 1.3978 estimate D2E/DX2 ! ! R34 R(23,37) 1.0797 estimate D2E/DX2 ! ! R35 R(24,25) 1.4755 estimate D2E/DX2 ! ! R36 R(25,26) 1.4029 estimate D2E/DX2 ! ! R37 R(25,30) 1.4032 estimate D2E/DX2 ! ! R38 R(26,27) 1.3869 estimate D2E/DX2 ! ! R39 R(26,38) 1.0841 estimate D2E/DX2 ! ! R40 R(27,28) 1.4024 estimate D2E/DX2 ! ! R41 R(27,39) 1.0837 estimate D2E/DX2 ! ! R42 R(28,29) 1.4027 estimate D2E/DX2 ! ! R43 R(28,31) 1.4301 estimate D2E/DX2 ! ! R44 R(29,30) 1.3868 estimate D2E/DX2 ! ! R45 R(29,40) 1.0838 estimate D2E/DX2 ! ! R46 R(30,41) 1.0826 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7176 estimate D2E/DX2 ! ! A2 A(5,4,14) 109.8401 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6967 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.4776 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2418 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.8984 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.9418 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.1253 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.2395 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6339 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4581 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.6605 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8812 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2996 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4528 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.1445 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2034 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5355 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.1499 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.6319 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.4778 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.2441 estimate D2E/DX2 ! ! A24 A(13,14,15) 111.0773 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.2564 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.2224 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1323 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.7546 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.0316 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5448 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.4443 estimate D2E/DX2 ! ! A32 A(17,16,34) 117.8704 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.3284 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6287 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.9613 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7217 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.6551 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.4892 estimate D2E/DX2 ! ! A39 A(18,19,20) 122.8671 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.6181 estimate D2E/DX2 ! ! A41 A(3,20,19) 120.6604 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.6458 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3424 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.0633 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.5942 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.1246 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.7007 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1211 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7744 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.173 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0459 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.4351 estimate D2E/DX2 ! ! A53 A(9,24,25) 120.0818 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4764 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7309 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.5642 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7048 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.9111 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.611 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.4743 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9698 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.2742 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.7557 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.542 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1269 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.331 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.097 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.7023 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.2007 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7744 estimate D2E/DX2 ! ! A71 A(25,30,41) 119.0625 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.1631 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9069 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9785 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.3811 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.988 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1098 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.0226 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -161.9816 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -41.8399 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 77.7861 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2051 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.784 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2468 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.583 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.0832 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.9945 estimate D2E/DX2 ! ! D14 D(8,7,11,6) -0.077 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.6633 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.2199 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.6175 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 179.0031 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.8343 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 101.8142 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -20.1615 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -138.4 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -76.8469 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 161.1774 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 42.9388 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.6873 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8973 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9965 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.1396 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.2692 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.6363 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.4334 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.1577 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.2093 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.561 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.9698 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.6631 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.5362 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 178.8134 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 111.7316 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.9188 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5163 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 56.8333 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.9769 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8864 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -108.2572 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.8795 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1029 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.7603 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -178.2451 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6477 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4718 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.1257 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.9448 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.1984 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.7733 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.0835 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6975 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.9968 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.5049 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.7944 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.595 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.4652 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 4.746 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -171.1937 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.0903 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.6786 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.4818 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.3105 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.1227 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -179.7551 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -177.0112 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.111 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.59 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6403 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.4576 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5926 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -172.3103 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 7.647 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 8.689 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -171.3538 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7652 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.9311 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2771 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.0266 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7021 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.2164 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.3393 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7422 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.034 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8361 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.2842 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.5178 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1519 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.953 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.6512 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.2439 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0902 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9085 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9851 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0136 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1583 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9241 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.843 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 2.131289 5.330385 7.723544 2 9 0 -0.290277 7.470441 1.325441 3 9 0 2.897309 10.209745 4.817376 4 8 0 2.634031 5.934702 5.025036 5 1 0 1.690917 5.760170 4.909658 6 7 0 5.240554 6.032490 1.660862 7 7 0 4.967196 8.103236 2.536357 8 7 0 4.750379 7.149967 3.485578 9 7 0 1.855611 7.710500 8.762746 10 7 0 -0.033307 9.159243 16.000279 11 6 0 5.254565 7.382534 1.468934 12 6 0 4.917759 5.924272 2.933718 13 6 0 4.377957 7.516118 4.834603 14 6 0 2.857493 7.338346 5.123887 15 6 0 1.985318 8.136202 4.081903 16 6 0 1.200262 7.447562 3.148356 17 6 0 0.465728 8.161513 2.213191 18 6 0 0.433302 9.557739 2.208111 19 6 0 1.244449 10.197353 3.112360 20 6 0 2.019033 9.530595 4.009811 21 6 0 2.504062 7.844820 6.471125 22 6 0 2.159398 7.118487 7.598985 23 6 0 1.714967 5.489847 9.369476 24 6 0 1.618237 6.830764 9.752319 25 6 0 1.268991 7.312793 11.102415 26 6 0 1.170089 6.438682 12.195302 27 6 0 0.835855 6.909584 13.456301 28 6 0 0.592248 8.276796 13.651703 29 6 0 0.692487 9.159254 12.565990 30 6 0 1.028515 8.679782 11.308813 31 6 0 0.246385 8.765856 14.950323 32 1 0 5.488663 7.843196 0.520749 33 1 0 4.792497 5.008950 3.490956 34 1 0 1.194264 6.367564 3.078912 35 1 0 -0.262950 10.077180 1.554615 36 1 0 2.508413 8.918762 6.610561 37 1 0 1.547300 4.611362 9.974412 38 1 0 1.364824 5.379138 12.074118 39 1 0 0.764930 6.225540 14.293853 40 1 0 0.506228 10.216581 12.714370 41 1 0 1.107378 9.360079 10.470373 42 1 0 4.669617 8.552186 4.983365 43 1 0 4.923033 6.885684 5.540213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167953 0.000000 3 F 5.730685 5.464257 0.000000 4 O 2.810675 4.959544 4.288173 0.000000 5 H 2.880381 4.438104 4.611140 0.966042 0.000000 6 N 6.849569 5.724535 5.736187 4.256899 4.819622 7 N 6.529776 5.432105 3.731603 4.042242 4.675096 8 N 5.303854 5.493369 3.817040 2.885434 3.649637 9 N 2.611683 7.744415 4.785113 4.210685 4.321712 10 N 9.372832 14.773928 11.608160 11.745991 11.727255 11 C 7.286036 5.547395 4.976127 4.648578 5.212507 12 C 5.573110 5.665760 5.098594 3.096633 3.787318 13 C 4.262737 5.840267 3.073799 2.361868 3.210790 14 C 3.364149 4.934987 2.887987 1.424754 1.974192 15 C 4.599507 3.635884 2.381644 2.481316 2.533254 16 C 5.126558 2.354835 3.646265 2.804704 2.488015 17 C 6.415089 1.355442 4.109698 4.191264 3.812935 18 C 7.153578 2.378967 3.647562 5.089663 4.827161 19 C 6.762905 3.603403 2.374696 4.874368 4.808140 20 C 5.607689 4.096705 1.372871 3.786734 3.890179 21 C 2.833707 5.867415 2.912456 2.399295 2.728580 22 C 1.792656 6.744044 4.223475 2.872601 3.049095 23 C 1.705240 8.523512 6.663106 4.462817 4.468068 24 C 2.574934 8.663942 6.116143 4.917517 4.960123 25 C 4.011268 9.901787 7.109533 6.379420 6.398351 26 C 4.706256 11.015946 8.463923 7.335519 7.335683 27 C 6.085764 12.195921 9.474792 8.675832 8.665875 28 C 6.796547 12.384094 9.332467 9.169169 9.163178 29 C 6.338744 11.409113 8.124395 8.428126 8.436235 30 C 5.028790 10.142457 6.926177 7.042656 7.064849 31 C 8.220806 13.696843 10.573024 10.593753 10.579970 32 H 8.334653 5.846591 5.547673 5.663910 6.166392 33 H 5.010005 6.048387 5.692047 2.805244 3.492398 34 H 4.850398 2.548502 4.548074 2.459207 1.991789 35 H 8.143717 2.616936 4.544273 6.131594 5.806073 36 H 3.775898 6.153275 2.243522 3.381462 3.679412 37 H 2.434018 9.292778 7.730423 5.237226 5.195394 38 H 4.417843 11.074609 8.851191 7.183947 7.181992 39 H 6.770318 13.070690 10.498788 9.459868 9.441247 40 H 7.171058 11.742377 8.251050 9.054716 9.065132 41 H 4.983161 9.442137 5.990172 6.611775 6.649918 42 H 4.932716 6.257086 2.432310 3.316108 4.083312 43 H 3.870365 6.729402 3.959221 2.531660 3.480080 6 7 8 9 10 6 N 0.000000 7 N 2.264775 0.000000 8 N 2.195134 1.362627 0.000000 9 N 8.044272 6.971666 6.045029 0.000000 10 N 15.595162 14.401298 13.547641 7.618973 0.000000 11 C 1.363690 1.319615 2.091684 8.053580 15.565291 12 C 1.317600 2.215451 1.354583 6.822384 14.342702 13 C 3.608027 2.444145 1.446594 4.672293 12.117402 14 C 4.401907 3.425086 2.510490 3.792567 11.400364 15 C 4.569858 3.358779 2.995634 4.701950 12.131329 16 C 4.532000 3.872240 3.578493 5.658621 13.023958 17 C 5.257069 4.513430 4.582622 6.710578 13.832147 18 C 5.986362 4.772789 5.105531 6.956903 13.805811 19 C 5.951620 4.309983 4.660193 6.203613 12.992644 20 C 5.304008 3.591669 3.660937 5.092135 12.170510 21 C 5.823363 4.649323 3.800296 2.385384 9.948403 22 C 6.777479 5.872279 4.861511 1.340562 8.919326 23 C 8.493936 8.006142 6.825685 2.306339 7.777434 24 C 8.901129 8.056353 7.013148 1.345190 6.869237 25 C 10.322568 9.363700 8.376323 2.444656 5.393925 26 C 11.300801 10.511136 9.443712 3.724232 4.829851 27 C 12.621531 11.736182 10.714317 4.869376 3.505457 28 C 13.054652 11.946598 11.041281 5.081208 2.585699 29 C 12.222250 10.953623 10.146803 4.232778 3.510145 30 C 10.855063 9.633359 8.797478 2.847113 4.833963 31 C 14.457620 13.297807 12.423262 6.479930 1.155590 32 H 2.154083 2.098148 3.133024 9.008173 16.487571 33 H 2.144209 3.242898 2.141438 6.611765 14.035543 34 H 4.300651 4.188310 3.663808 5.877655 13.276375 35 H 6.830766 5.675799 6.118060 7.876968 14.476621 36 H 6.347809 4.828026 4.233269 2.553027 9.730621 37 H 9.207326 8.900199 7.668715 3.341833 7.713145 38 H 11.130321 10.553041 9.400045 4.079376 5.626607 39 H 13.403766 12.626302 11.556694 5.829909 3.486500 40 H 12.731869 11.311870 10.610728 4.869970 3.493746 41 H 10.284137 8.912152 8.181895 2.489368 5.649899 42 H 4.208784 2.505585 2.053316 4.786521 11.994099 43 H 3.984736 3.241533 2.078745 4.524833 11.796074 11 12 13 14 15 11 C 0.000000 12 C 2.094173 0.000000 13 C 3.480519 2.537464 0.000000 14 C 4.371108 3.322821 1.557915 0.000000 15 C 4.252481 3.848399 2.583754 1.575752 0.000000 16 C 4.388856 4.023216 3.598038 2.580904 1.400731 17 C 4.908532 5.034380 4.753301 3.856202 2.408709 18 C 5.340644 5.817125 5.160134 4.393650 2.817910 19 C 5.167696 5.637760 4.469230 3.849945 2.395254 20 C 4.641001 4.750385 3.209816 2.598102 1.396662 21 C 5.727206 4.693366 2.509528 1.482053 2.462190 22 C 6.872213 5.549723 3.566780 2.581043 3.665503 23 C 8.861692 7.201776 5.635811 4.769417 5.919013 24 C 9.063211 7.629017 5.680642 4.818275 5.830312 25 C 10.425623 9.053679 6.999463 6.186016 7.104837 26 C 11.516457 10.004328 8.101307 7.325410 8.329071 27 C 12.784586 11.329498 9.340666 8.584869 9.523927 28 C 13.075044 11.794898 9.625564 8.873312 9.671685 29 C 12.129054 11.004485 8.721062 7.961649 8.642788 30 C 10.787287 9.636455 7.381617 6.587710 7.310211 31 C 14.447951 13.202088 10.998160 10.267157 11.024650 32 H 1.079845 3.135382 4.466541 5.326050 5.004108 33 H 3.152139 1.078897 2.874565 3.440464 4.243722 34 H 4.484221 3.752600 3.812811 2.809034 2.181705 35 H 6.140963 6.781469 6.233408 5.475224 3.899909 36 H 6.028074 5.318937 2.935410 2.197674 2.698173 37 H 9.683303 7.915497 6.547355 5.716698 6.880263 38 H 11.472297 9.821783 8.127498 7.373755 8.477141 39 H 13.637229 12.099149 10.207692 9.471295 10.460588 40 H 12.531495 11.556240 9.185506 8.451516 9.001954 41 H 10.106223 9.117288 6.771911 5.977894 6.563627 42 H 3.749863 3.341939 1.086569 2.185623 2.862016 43 H 4.114862 2.778157 1.091989 2.155153 3.510076 16 17 18 19 20 16 C 0.000000 17 C 1.387011 0.000000 18 C 2.434160 1.396612 0.000000 19 C 2.750382 2.357871 1.372855 0.000000 20 C 2.398232 2.741347 2.400292 1.360134 0.000000 21 C 3.591448 4.731290 5.039388 4.289795 3.022442 22 C 4.564683 5.741359 6.163674 5.517821 4.326677 23 C 6.542164 7.740208 8.335200 7.844329 6.719085 24 C 6.645861 7.741939 8.108979 7.454039 6.358154 25 C 7.955498 8.965705 9.211232 8.494838 7.469019 26 C 9.103075 10.154152 10.488821 9.830207 8.791069 27 C 10.328405 11.318650 11.562723 10.861560 9.874502 28 C 10.553559 11.439793 11.516157 10.732738 9.827197 29 C 9.585382 10.403238 10.368781 9.526460 8.666361 30 C 8.254751 9.127742 9.162307 8.338554 7.414880 31 C 11.913614 12.753348 12.768163 11.965897 11.109541 32 H 5.044921 5.309949 5.598529 5.501986 5.201846 33 H 4.355268 5.503841 6.429600 6.296944 5.329783 34 H 1.082245 2.120965 3.393313 3.830264 3.398762 35 H 3.405274 2.152783 1.087034 2.171005 3.396202 36 H 3.982782 4.907428 4.908762 3.933168 2.716198 37 H 7.399967 8.602902 9.274862 8.853405 7.745828 38 H 9.163770 10.285323 10.754838 10.175598 9.093714 39 H 11.220738 12.238460 12.541080 11.875648 10.874635 40 H 9.982874 10.700454 10.527149 9.630365 8.861631 41 H 7.568242 8.368353 8.292070 7.406765 6.526795 42 H 4.077239 5.049670 5.163287 4.235447 2.988426 43 H 4.460461 5.706521 6.196811 5.513039 4.215555 21 22 23 24 25 21 C 0.000000 22 C 1.385071 0.000000 23 C 3.816937 2.446349 0.000000 24 C 3.546721 2.238858 1.397850 0.000000 25 C 4.822582 3.620028 2.554428 1.475494 0.000000 26 C 6.043419 4.750473 3.030259 2.514504 1.402945 27 C 7.242255 6.008624 4.414819 3.786531 2.427131 28 C 7.443275 6.358698 5.231162 4.283557 2.808229 29 C 6.492836 5.566659 4.972697 3.767708 2.425660 30 C 5.126171 4.180833 3.795778 2.487833 1.403242 31 C 8.822823 7.772748 6.635874 5.713651 4.238338 32 H 6.656938 7.855612 9.903484 10.061168 11.404324 33 H 4.707494 5.315944 6.652778 7.252558 8.698109 34 H 3.924916 4.682566 6.372811 6.702885 8.079334 35 H 6.067278 7.152345 9.275119 9.015566 10.057294 36 H 1.082965 2.083215 4.471982 3.875925 4.928697 37 H 4.862475 3.507562 1.079720 2.231614 2.940676 38 H 6.226635 4.866569 2.729459 2.749943 2.166198 39 H 8.175679 6.896604 5.068856 4.660468 3.409028 40 H 6.970990 6.204702 5.915351 4.634012 3.407667 41 H 4.498969 3.791616 4.069378 2.678435 2.148715 42 H 2.720924 3.898482 6.111125 5.917528 7.109369 43 H 2.763686 3.454044 5.186839 5.354113 6.668773 26 27 28 29 30 26 C 0.000000 27 C 1.386932 0.000000 28 C 2.415299 1.402425 0.000000 29 C 2.786938 2.423680 1.402695 0.000000 30 C 2.414215 2.789700 2.416994 1.386832 0.000000 31 C 3.722782 2.454653 1.430110 2.457400 3.725551 32 H 12.526689 13.778562 14.020872 13.031621 11.703637 33 H 9.535807 10.889239 11.470034 10.788482 9.421330 34 H 9.116699 10.397713 10.760646 9.902018 8.550152 35 H 11.336511 12.364917 12.260191 11.090799 9.938057 36 H 6.255497 7.327919 7.325400 6.230775 4.931610 37 H 2.900645 4.232201 5.279204 5.303801 4.312981 38 H 1.084085 2.128968 3.388520 3.870821 3.404856 39 H 2.147906 1.083716 2.156346 3.405501 3.873402 40 H 3.870745 3.405194 2.156098 1.083812 2.147120 41 H 3.393210 3.872262 3.399959 2.145711 1.082592 42 H 8.290092 9.443861 9.583364 8.583839 7.299671 43 H 7.653405 8.908987 9.299847 8.510475 7.187684 31 32 33 34 35 31 C 0.000000 32 H 15.380032 0.000000 33 H 12.887923 4.164100 0.000000 34 H 12.148279 5.211866 3.868190 0.000000 35 H 13.469372 6.256246 7.415788 4.267107 0.000000 36 H 8.642441 6.864732 5.498691 4.550620 5.880899 37 H 6.611497 10.740151 7.261169 7.124381 10.200253 38 H 4.581847 12.512313 9.249684 9.050956 11.635342 39 H 2.674518 14.650217 11.593273 11.224055 13.348403 40 H 2.677986 13.384394 11.426412 10.398576 11.187100 41 H 4.600474 10.976867 9.012474 7.974735 9.048910 42 H 10.906461 4.592216 3.846675 4.525217 6.197754 43 H 10.675029 5.141185 2.781838 4.497796 7.277710 36 37 38 39 40 36 H 0.000000 37 H 5.549137 0.000000 38 H 6.609629 2.243110 0.000000 39 H 8.326233 4.677098 2.450203 0.000000 40 H 6.553592 6.325321 4.954590 4.300012 0.000000 41 H 4.129868 4.794770 4.299554 4.955967 2.475985 42 H 2.730009 7.084455 8.442077 10.360746 8.937139 43 H 3.333083 6.019156 7.590945 9.713487 9.059336 41 42 43 41 H 0.000000 42 H 6.591623 0.000000 43 H 6.707334 1.775254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3113099 0.0577236 0.0544783 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7548725083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.81D-07 NBFU= 753 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3273 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2708 2016. EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -1755.11151402 A.U. after 24 cycles NFock= 24 Conv=0.32D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93539 -24.70012 -24.69553 -19.17756 -14.41538 Alpha occ. eigenvalues -- -14.36144 -14.34971 -14.33332 -14.31749 -10.30286 Alpha occ. eigenvalues -- -10.28767 -10.27519 -10.26882 -10.26764 -10.26143 Alpha occ. eigenvalues -- -10.25043 -10.24990 -10.24748 -10.24476 -10.23376 Alpha occ. eigenvalues -- -10.23120 -10.22836 -10.22748 -10.22202 -10.22027 Alpha occ. eigenvalues -- -10.21933 -10.21297 -10.20332 -10.19631 -10.18237 Alpha occ. eigenvalues -- -8.02060 -5.98307 -5.97941 -5.97731 -1.23855 Alpha occ. eigenvalues -- -1.23068 -1.09715 -1.08607 -1.01624 -0.93533 Alpha occ. eigenvalues -- -0.92422 -0.90635 -0.88991 -0.86457 -0.85247 Alpha occ. eigenvalues -- -0.85189 -0.82476 -0.79344 -0.79187 -0.76745 Alpha occ. eigenvalues -- -0.76029 -0.73708 -0.69017 -0.68035 -0.65363 Alpha occ. eigenvalues -- -0.64809 -0.63531 -0.62959 -0.62087 -0.61000 Alpha occ. eigenvalues -- -0.59705 -0.58833 -0.57024 -0.56311 -0.55282 Alpha occ. eigenvalues -- -0.54501 -0.53494 -0.52256 -0.51882 -0.51049 Alpha occ. eigenvalues -- -0.49955 -0.48692 -0.48360 -0.47963 -0.47596 Alpha occ. eigenvalues -- -0.46943 -0.46465 -0.46208 -0.45404 -0.45121 Alpha occ. eigenvalues -- -0.44583 -0.44363 -0.43768 -0.43289 -0.42849 Alpha occ. eigenvalues -- -0.42521 -0.40788 -0.40477 -0.39813 -0.39260 Alpha occ. eigenvalues -- -0.38606 -0.38417 -0.38060 -0.36934 -0.35786 Alpha occ. eigenvalues -- -0.34626 -0.34229 -0.34031 -0.33280 -0.32547 Alpha occ. eigenvalues -- -0.30715 -0.29883 -0.29530 -0.28477 -0.27734 Alpha occ. eigenvalues -- -0.27520 -0.25604 -0.20683 Alpha virt. eigenvalues -- -0.17593 -0.09681 -0.05389 -0.04154 -0.03008 Alpha virt. eigenvalues -- -0.02728 -0.02259 -0.02034 -0.01385 -0.01071 Alpha virt. eigenvalues -- -0.00315 -0.00040 0.00674 0.00878 0.00967 Alpha virt. eigenvalues -- 0.01126 0.01730 0.01836 0.02213 0.02709 Alpha virt. eigenvalues -- 0.02784 0.03010 0.03324 0.03697 0.04033 Alpha virt. eigenvalues -- 0.04308 0.04743 0.04849 0.05489 0.05905 Alpha virt. eigenvalues -- 0.06039 0.06321 0.06634 0.06742 0.06947 Alpha virt. eigenvalues -- 0.07269 0.07500 0.07926 0.08032 0.08214 Alpha virt. eigenvalues -- 0.08711 0.08823 0.09195 0.09358 0.09626 Alpha virt. eigenvalues -- 0.09902 0.10099 0.10315 0.10543 0.10739 Alpha virt. eigenvalues -- 0.11070 0.11655 0.11772 0.11875 0.12051 Alpha virt. eigenvalues -- 0.12114 0.12237 0.12438 0.12707 0.12819 Alpha virt. eigenvalues -- 0.12960 0.13111 0.13213 0.13448 0.13739 Alpha virt. eigenvalues -- 0.13853 0.13971 0.14322 0.14598 0.14767 Alpha virt. eigenvalues -- 0.14915 0.15038 0.15280 0.15539 0.15807 Alpha virt. eigenvalues -- 0.16083 0.16277 0.16600 0.16933 0.17326 Alpha virt. eigenvalues -- 0.17408 0.17841 0.18008 0.18213 0.18328 Alpha virt. eigenvalues -- 0.18615 0.18839 0.18910 0.19314 0.19408 Alpha virt. eigenvalues -- 0.19858 0.20031 0.20273 0.20376 0.20654 Alpha virt. eigenvalues -- 0.20951 0.21288 0.21714 0.21814 0.22227 Alpha virt. eigenvalues -- 0.22422 0.22675 0.22839 0.23054 0.23205 Alpha virt. eigenvalues -- 0.23365 0.23933 0.23944 0.24198 0.24452 Alpha virt. eigenvalues -- 0.24845 0.25005 0.25059 0.25327 0.25495 Alpha virt. eigenvalues -- 0.25728 0.26078 0.26379 0.26513 0.26582 Alpha virt. eigenvalues -- 0.26928 0.27014 0.27212 0.27603 0.27867 Alpha virt. eigenvalues -- 0.28268 0.28322 0.28618 0.28820 0.28937 Alpha virt. eigenvalues -- 0.29422 0.29646 0.29875 0.30053 0.30259 Alpha virt. eigenvalues -- 0.30432 0.30617 0.30851 0.31046 0.31639 Alpha virt. eigenvalues -- 0.31927 0.32329 0.32533 0.32801 0.33284 Alpha virt. eigenvalues -- 0.33668 0.34073 0.34513 0.34761 0.35029 Alpha virt. eigenvalues -- 0.35172 0.35403 0.36010 0.36268 0.36401 Alpha virt. eigenvalues -- 0.36737 0.37252 0.37636 0.37680 0.38332 Alpha virt. eigenvalues -- 0.38730 0.39186 0.39588 0.40062 0.40677 Alpha virt. eigenvalues -- 0.41189 0.41279 0.41867 0.42152 0.42725 Alpha virt. eigenvalues -- 0.43134 0.43214 0.43985 0.44039 0.44960 Alpha virt. eigenvalues -- 0.45506 0.45623 0.46371 0.47291 0.47639 Alpha virt. eigenvalues -- 0.48379 0.49024 0.49323 0.50018 0.50386 Alpha virt. eigenvalues -- 0.51673 0.51901 0.52348 0.52761 0.53590 Alpha virt. eigenvalues -- 0.53806 0.54445 0.55509 0.55992 0.56401 Alpha virt. eigenvalues -- 0.56773 0.57043 0.58340 0.58798 0.59117 Alpha virt. eigenvalues -- 0.59433 0.59847 0.60208 0.60394 0.60818 Alpha virt. eigenvalues -- 0.61300 0.61601 0.61912 0.62162 0.62548 Alpha virt. eigenvalues -- 0.62850 0.63240 0.63719 0.63834 0.64164 Alpha virt. eigenvalues -- 0.64695 0.65459 0.65837 0.66387 0.66888 Alpha virt. eigenvalues -- 0.67313 0.67638 0.68040 0.68175 0.68992 Alpha virt. eigenvalues -- 0.69244 0.69941 0.70431 0.70603 0.70947 Alpha virt. eigenvalues -- 0.71315 0.71539 0.72091 0.72824 0.73398 Alpha virt. eigenvalues -- 0.73635 0.74406 0.74884 0.75072 0.75914 Alpha virt. eigenvalues -- 0.76472 0.76827 0.77262 0.77450 0.78640 Alpha virt. eigenvalues -- 0.78771 0.78986 0.79822 0.80226 0.80653 Alpha virt. eigenvalues -- 0.81103 0.82509 0.82607 0.83014 0.83718 Alpha virt. eigenvalues -- 0.84247 0.85463 0.86334 0.86446 0.87415 Alpha virt. eigenvalues -- 0.87685 0.88057 0.88332 0.88703 0.89251 Alpha virt. eigenvalues -- 0.89481 0.89970 0.90123 0.90729 0.91026 Alpha virt. eigenvalues -- 0.91628 0.92462 0.92777 0.93211 0.93849 Alpha virt. eigenvalues -- 0.94528 0.94846 0.95210 0.95647 0.96075 Alpha virt. eigenvalues -- 0.96413 0.97320 0.97574 0.97907 0.98393 Alpha virt. eigenvalues -- 0.99036 0.99917 1.00212 1.00329 1.01354 Alpha virt. eigenvalues -- 1.01886 1.02482 1.03193 1.03462 1.03920 Alpha virt. eigenvalues -- 1.04283 1.04918 1.05765 1.06172 1.06335 Alpha virt. eigenvalues -- 1.07005 1.08214 1.08418 1.09207 1.10736 Alpha virt. eigenvalues -- 1.11071 1.11610 1.13007 1.13533 1.14275 Alpha virt. eigenvalues -- 1.14580 1.14832 1.16528 1.18374 1.18668 Alpha virt. eigenvalues -- 1.18985 1.20861 1.22378 1.22798 1.23758 Alpha virt. eigenvalues -- 1.25541 1.26319 1.26687 1.27200 1.28368 Alpha virt. eigenvalues -- 1.28914 1.30516 1.31032 1.31744 1.32209 Alpha virt. eigenvalues -- 1.33960 1.35086 1.36531 1.37638 1.38764 Alpha virt. eigenvalues -- 1.39351 1.40532 1.40989 1.43817 1.44486 Alpha virt. eigenvalues -- 1.44884 1.45914 1.46088 1.46907 1.47327 Alpha virt. eigenvalues -- 1.47933 1.48321 1.48780 1.49533 1.50679 Alpha virt. eigenvalues -- 1.50796 1.51777 1.52109 1.53226 1.53496 Alpha virt. eigenvalues -- 1.54710 1.55144 1.56276 1.57490 1.58182 Alpha virt. eigenvalues -- 1.58767 1.59269 1.59711 1.60274 1.61512 Alpha virt. eigenvalues -- 1.61939 1.62916 1.63350 1.63575 1.64390 Alpha virt. eigenvalues -- 1.65307 1.66166 1.66520 1.67284 1.68038 Alpha virt. eigenvalues -- 1.68452 1.68670 1.69746 1.70498 1.71545 Alpha virt. eigenvalues -- 1.72408 1.72843 1.73285 1.73639 1.73956 Alpha virt. eigenvalues -- 1.74339 1.74833 1.75713 1.76488 1.77828 Alpha virt. eigenvalues -- 1.79118 1.79870 1.80340 1.81787 1.82573 Alpha virt. eigenvalues -- 1.82930 1.83611 1.85247 1.85597 1.87309 Alpha virt. eigenvalues -- 1.87700 1.89275 1.89552 1.91587 1.91727 Alpha virt. eigenvalues -- 1.92138 1.93047 1.93267 1.94056 1.94347 Alpha virt. eigenvalues -- 1.94964 1.95306 1.96672 1.97063 1.97324 Alpha virt. eigenvalues -- 1.98267 1.98454 2.00631 2.02300 2.03170 Alpha virt. eigenvalues -- 2.03570 2.03868 2.05774 2.06081 2.06689 Alpha virt. eigenvalues -- 2.06986 2.07653 2.07734 2.08704 2.09279 Alpha virt. eigenvalues -- 2.09785 2.10556 2.11409 2.13234 2.13653 Alpha virt. eigenvalues -- 2.14744 2.18294 2.19402 2.21493 2.21962 Alpha virt. eigenvalues -- 2.23099 2.24588 2.25382 2.28013 2.28766 Alpha virt. eigenvalues -- 2.29300 2.30343 2.30501 2.31553 2.31997 Alpha virt. eigenvalues -- 2.33398 2.34302 2.36437 2.38478 2.39061 Alpha virt. eigenvalues -- 2.41415 2.41871 2.42055 2.42812 2.44193 Alpha virt. eigenvalues -- 2.45127 2.46156 2.47845 2.49920 2.51663 Alpha virt. eigenvalues -- 2.55438 2.57633 2.58870 2.58959 2.59163 Alpha virt. eigenvalues -- 2.60261 2.60393 2.61767 2.62469 2.62916 Alpha virt. eigenvalues -- 2.64509 2.65805 2.66063 2.66419 2.66961 Alpha virt. eigenvalues -- 2.67916 2.68777 2.69070 2.70423 2.70761 Alpha virt. eigenvalues -- 2.71139 2.72256 2.72867 2.73156 2.75604 Alpha virt. eigenvalues -- 2.76119 2.76253 2.77395 2.77783 2.78251 Alpha virt. eigenvalues -- 2.78945 2.79518 2.80337 2.81740 2.82667 Alpha virt. eigenvalues -- 2.83690 2.84612 2.85248 2.86428 2.86953 Alpha virt. eigenvalues -- 2.88046 2.88219 2.89887 2.90513 2.91684 Alpha virt. eigenvalues -- 2.92291 2.92936 2.94951 2.96385 2.96696 Alpha virt. eigenvalues -- 2.96971 2.98631 2.99439 3.01255 3.02085 Alpha virt. eigenvalues -- 3.04195 3.05769 3.05867 3.07020 3.07657 Alpha virt. eigenvalues -- 3.09155 3.09942 3.10603 3.11271 3.12200 Alpha virt. eigenvalues -- 3.13581 3.14339 3.17903 3.18901 3.18946 Alpha virt. eigenvalues -- 3.19252 3.20354 3.23564 3.25243 3.26042 Alpha virt. eigenvalues -- 3.30009 3.32781 3.34755 3.37373 3.41301 Alpha virt. eigenvalues -- 3.42952 3.44904 3.46089 3.49960 3.51698 Alpha virt. eigenvalues -- 3.54254 3.56050 3.57473 3.59670 3.62602 Alpha virt. eigenvalues -- 3.65984 3.66434 3.67063 3.71319 3.74217 Alpha virt. eigenvalues -- 3.78075 3.80428 3.80949 3.82245 3.83899 Alpha virt. eigenvalues -- 3.85198 3.86314 3.88895 3.89108 3.91725 Alpha virt. eigenvalues -- 3.93965 3.95385 3.95989 3.97031 3.97612 Alpha virt. eigenvalues -- 3.98226 3.99889 4.00497 4.04173 4.04898 Alpha virt. eigenvalues -- 4.07766 4.10356 4.12318 4.13041 4.13599 Alpha virt. eigenvalues -- 4.16664 4.18500 4.24202 4.26924 4.42277 Alpha virt. eigenvalues -- 4.47223 4.54771 4.60591 4.64678 4.80598 Alpha virt. eigenvalues -- 4.80935 4.83505 4.85951 4.87940 5.07394 Alpha virt. eigenvalues -- 5.11850 5.19507 5.42722 5.44098 5.68032 Alpha virt. eigenvalues -- 6.34027 6.40298 6.44640 6.51652 6.70188 Alpha virt. eigenvalues -- 6.79838 8.00487 17.25568 17.48127 17.51443 Alpha virt. eigenvalues -- 23.49856 23.56734 23.69394 23.75062 23.79480 Alpha virt. eigenvalues -- 23.85951 23.86876 23.90417 23.91892 23.93899 Alpha virt. eigenvalues -- 23.94647 23.97339 23.97518 24.00097 24.03955 Alpha virt. eigenvalues -- 24.04930 24.07724 24.08751 24.14465 24.18417 Alpha virt. eigenvalues -- 24.44590 35.47408 35.53361 35.62180 35.68455 Alpha virt. eigenvalues -- 35.87904 49.94974 66.79654 66.83419 189.18333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.898534 -0.000148 -0.000788 0.074418 -0.084487 -0.001858 2 F -0.000148 9.157050 0.000447 -0.000099 0.000968 0.000206 3 F -0.000788 0.000447 9.085324 -0.003177 -0.003011 -0.000084 4 O 0.074418 -0.000099 -0.003177 7.928850 0.212869 0.003330 5 H -0.084487 0.000968 -0.003011 0.212869 0.562571 -0.000115 6 N -0.001858 0.000206 -0.000084 0.003330 -0.000115 6.604375 7 N 0.008643 0.000240 -0.008504 0.011265 -0.009515 -0.038829 8 N 0.047192 -0.000084 0.003231 0.073065 -0.039490 0.009830 9 N 0.168390 -0.000005 -0.003386 0.003100 -0.003267 -0.000102 10 N 0.000032 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.001021 -0.001510 -0.001333 -0.003885 -0.000768 0.275266 12 C 0.011378 -0.001390 0.000711 -0.003212 0.005402 0.362788 13 C -0.275741 0.001083 0.040979 -0.431065 0.186156 0.024664 14 C -0.341218 0.015822 -0.134727 0.543626 -0.039260 0.058937 15 C 0.249474 -0.061393 -0.726362 0.112664 -0.074405 -0.040407 16 C -0.138007 -0.234710 -0.014712 0.080320 -0.060519 -0.014496 17 C -0.106629 0.485757 -0.010013 0.020928 -0.051290 0.011693 18 C -0.001334 -0.194123 0.057652 0.008492 0.010565 -0.001714 19 C 0.092808 0.025882 -0.221591 0.068213 -0.035153 -0.000400 20 C 0.275357 -0.004823 0.832308 0.047545 -0.044065 -0.002768 21 C -0.612251 0.005577 0.135040 -0.136549 0.036324 0.024470 22 C -1.750067 0.000093 0.081295 -0.411582 0.132183 0.021453 23 C -5.165680 0.000024 0.001028 0.008649 0.020819 -0.000269 24 C 3.879957 -0.000049 -0.009734 -0.083948 0.067456 0.000743 25 C 0.418144 0.000000 -0.000522 0.000195 0.008065 0.000010 26 C -0.482285 0.000000 -0.000025 -0.002823 0.007656 0.000004 27 C -0.262295 0.000000 0.000006 -0.000098 0.001021 -0.000000 28 C -0.023919 -0.000000 -0.000006 0.000043 0.000084 0.000000 29 C 0.097841 -0.000000 -0.000047 0.000519 -0.001717 -0.000001 30 C 0.714635 -0.000002 0.000096 0.004623 -0.005994 -0.000008 31 C -0.019708 -0.000000 -0.000000 0.000002 0.000013 -0.000000 32 H 0.000178 -0.000120 -0.000055 -0.000171 0.000191 -0.076282 33 H 0.002456 -0.000090 -0.000031 -0.004748 -0.000776 -0.059408 34 H 0.012915 -0.021405 0.002076 0.008899 -0.037432 0.002701 35 H 0.000024 -0.006819 0.004055 -0.000254 -0.000722 -0.000188 36 H 0.018561 -0.000298 0.014786 0.024720 0.009680 -0.000834 37 H -0.232307 0.000000 -0.000009 -0.000546 -0.001394 0.000000 38 H 0.047519 0.000000 0.000003 0.000057 0.000239 0.000000 39 H -0.001753 -0.000000 -0.000000 0.000001 0.000002 -0.000000 40 H -0.001106 0.000000 0.000002 -0.000002 0.000000 -0.000000 41 H 0.011376 -0.000000 0.000010 0.000152 0.000048 0.000002 42 H -0.009545 0.000063 -0.025861 0.002197 -0.003270 0.008801 43 H -0.048064 0.000004 0.008759 0.000743 0.001072 0.000157 7 8 9 10 11 12 1 S 0.008643 0.047192 0.168390 0.000032 0.001021 0.011378 2 F 0.000240 -0.000084 -0.000005 0.000000 -0.001510 -0.001390 3 F -0.008504 0.003231 -0.003386 0.000000 -0.001333 0.000711 4 O 0.011265 0.073065 0.003100 -0.000000 -0.003885 -0.003212 5 H -0.009515 -0.039490 -0.003267 -0.000000 -0.000768 0.005402 6 N -0.038829 0.009830 -0.000102 -0.000000 0.275266 0.362788 7 N 6.990911 0.051661 0.001571 -0.000000 0.199192 0.042629 8 N 0.051661 8.234978 0.004044 0.000000 -0.236836 0.259372 9 N 0.001571 0.004044 7.097320 0.000008 0.000191 0.003514 10 N -0.000000 0.000000 0.000008 6.942235 -0.000000 -0.000000 11 C 0.199192 -0.236836 0.000191 -0.000000 5.562253 -0.270725 12 C 0.042629 0.259372 0.003514 -0.000000 -0.270725 5.970210 13 C -0.607719 -0.158242 -0.064985 -0.000000 -0.025752 -0.484993 14 C -0.057538 -1.162442 0.283742 0.000002 0.135808 -0.438532 15 C 0.277741 0.392513 0.235193 0.000000 -0.091674 0.406593 16 C 0.194897 0.363000 0.036386 -0.000000 -0.031435 0.254352 17 C 0.020065 -0.044834 0.005194 0.000000 0.035808 -0.067223 18 C 0.059024 -0.008926 0.001730 -0.000000 0.001751 0.041954 19 C -0.004841 0.200486 -0.011493 -0.000000 0.031610 -0.041106 20 C 0.194190 -0.034715 -0.031394 -0.000000 -0.016355 0.078410 21 C -0.080730 -0.315276 -0.059062 0.000019 0.030689 -0.308347 22 C -0.068730 -0.576615 -1.074925 -0.000045 0.036839 -0.229421 23 C -0.000635 -0.004682 -0.330503 0.000030 0.001024 -0.003513 24 C -0.002717 -0.031428 0.568898 -0.006343 0.001706 -0.008243 25 C 0.000017 -0.001388 -0.442503 0.044817 0.000015 -0.000696 26 C -0.000018 -0.000469 -0.225804 0.046306 0.000025 -0.000333 27 C 0.000001 0.000012 -0.054282 -0.038649 -0.000001 -0.000004 28 C 0.000000 0.000005 0.009641 1.043759 0.000001 0.000001 29 C 0.000005 0.000155 0.177944 0.035380 0.000002 0.000119 30 C 0.000081 0.001589 0.499579 0.005532 0.000016 0.000827 31 C 0.000000 -0.000000 -0.004017 -0.888412 0.000000 0.000000 32 H -0.083304 0.012768 -0.000002 -0.000000 0.446814 0.020936 33 H 0.015342 -0.108842 -0.000295 -0.000000 0.028575 0.431490 34 H 0.000526 0.020299 0.000922 -0.000000 0.010899 -0.017395 35 H 0.002370 -0.000441 0.000057 -0.000000 0.000131 0.000453 36 H -0.001621 -0.005519 -0.066186 0.000007 0.000975 -0.003474 37 H 0.000021 0.000229 -0.006761 -0.000006 0.000023 0.000006 38 H -0.000003 -0.000040 0.003239 -0.000335 0.000000 -0.000018 39 H 0.000000 0.000001 -0.000076 0.001115 -0.000000 0.000000 40 H 0.000000 -0.000002 -0.000784 0.001138 -0.000000 -0.000000 41 H -0.000011 0.000122 0.010370 -0.000627 0.000004 0.000005 42 H 0.005020 -0.051033 -0.006829 -0.000000 0.004608 -0.014560 43 H -0.014968 -0.003245 0.004029 0.000000 -0.009245 0.000921 13 14 15 16 17 18 1 S -0.275741 -0.341218 0.249474 -0.138007 -0.106629 -0.001334 2 F 0.001083 0.015822 -0.061393 -0.234710 0.485757 -0.194123 3 F 0.040979 -0.134727 -0.726362 -0.014712 -0.010013 0.057652 4 O -0.431065 0.543626 0.112664 0.080320 0.020928 0.008492 5 H 0.186156 -0.039260 -0.074405 -0.060519 -0.051290 0.010565 6 N 0.024664 0.058937 -0.040407 -0.014496 0.011693 -0.001714 7 N -0.607719 -0.057538 0.277741 0.194897 0.020065 0.059024 8 N -0.158242 -1.162442 0.392513 0.363000 -0.044834 -0.008926 9 N -0.064985 0.283742 0.235193 0.036386 0.005194 0.001730 10 N -0.000000 0.000002 0.000000 -0.000000 0.000000 -0.000000 11 C -0.025752 0.135808 -0.091674 -0.031435 0.035808 0.001751 12 C -0.484993 -0.438532 0.406593 0.254352 -0.067223 0.041954 13 C 13.092453 -1.345723 -3.566764 -1.987958 -0.108669 -0.311761 14 C -1.345723 22.101939 2.391229 -0.140803 1.336134 -0.832973 15 C -3.566764 2.391229 19.586426 2.115173 -2.486826 -0.963898 16 C -1.987958 -0.140803 2.115173 12.416380 -1.558628 -1.355422 17 C -0.108669 1.336134 -2.486826 -1.558628 13.775963 -1.222925 18 C -0.311761 -0.832973 -0.963898 -1.355422 -1.222925 9.135660 19 C -0.875070 -0.677201 0.295452 0.694499 1.851393 -0.862486 20 C -0.197946 -5.206393 -4.978491 -2.000336 -4.314065 2.064691 21 C 1.321148 -3.138598 -4.148646 -1.545433 -0.507642 -0.030522 22 C 1.603754 -4.895370 -4.098049 -1.212777 -0.269864 0.018375 23 C 0.163102 0.020438 -0.276862 0.129277 0.034427 -0.004063 24 C -0.045786 -2.694716 0.404794 -0.232278 -0.067163 0.004172 25 C 0.001074 -0.230011 0.029067 -0.021193 -0.006184 0.002249 26 C 0.000096 -0.161174 0.022471 -0.001651 -0.000901 0.000544 27 C -0.002341 0.038319 0.004754 0.001190 0.000090 0.000025 28 C -0.000267 -0.013787 -0.000406 -0.000302 -0.000122 0.000090 29 C -0.000832 0.056144 0.008830 0.003254 0.000610 -0.000285 30 C -0.021008 0.051897 0.001868 -0.005675 -0.002597 0.000816 31 C 0.000066 -0.000542 -0.000217 0.000032 0.000001 0.000001 32 H 0.009563 -0.003060 0.000950 0.000405 -0.006574 -0.004436 33 H -0.015495 0.019614 0.022693 -0.014705 -0.014554 0.002005 34 H -0.061210 -0.099486 -0.215273 0.424199 0.100416 -0.065662 35 H -0.003188 -0.012209 -0.016455 -0.093384 -0.238047 0.521891 36 H -0.034369 -0.225545 -0.091319 -0.044923 -0.023249 0.012386 37 H -0.005763 0.009231 -0.007191 0.004964 0.001015 -0.000119 38 H 0.001531 -0.005927 0.000182 -0.000687 -0.000114 0.000014 39 H -0.000043 0.000485 0.000006 0.000012 0.000002 -0.000001 40 H 0.000072 0.000900 0.000363 0.000054 0.000023 -0.000021 41 H -0.000054 -0.009979 -0.007641 -0.001602 -0.001013 0.000327 42 H 0.294964 -0.073139 -0.146293 -0.014044 0.011428 -0.001601 43 H 0.541196 0.133298 -0.003497 0.055651 0.033096 -0.009430 19 20 21 22 23 24 1 S 0.092808 0.275357 -0.612251 -1.750067 -5.165680 3.879957 2 F 0.025882 -0.004823 0.005577 0.000093 0.000024 -0.000049 3 F -0.221591 0.832308 0.135040 0.081295 0.001028 -0.009734 4 O 0.068213 0.047545 -0.136549 -0.411582 0.008649 -0.083948 5 H -0.035153 -0.044065 0.036324 0.132183 0.020819 0.067456 6 N -0.000400 -0.002768 0.024470 0.021453 -0.000269 0.000743 7 N -0.004841 0.194190 -0.080730 -0.068730 -0.000635 -0.002717 8 N 0.200486 -0.034715 -0.315276 -0.576615 -0.004682 -0.031428 9 N -0.011493 -0.031394 -0.059062 -1.074925 -0.330503 0.568898 10 N -0.000000 -0.000000 0.000019 -0.000045 0.000030 -0.006343 11 C 0.031610 -0.016355 0.030689 0.036839 0.001024 0.001706 12 C -0.041106 0.078410 -0.308347 -0.229421 -0.003513 -0.008243 13 C -0.875070 -0.197946 1.321148 1.603754 0.163102 -0.045786 14 C -0.677201 -5.206393 -3.138598 -4.895370 0.020438 -2.694716 15 C 0.295452 -4.978491 -4.148646 -4.098049 -0.276862 0.404794 16 C 0.694499 -2.000336 -1.545433 -1.212777 0.129277 -0.232278 17 C 1.851393 -4.314065 -0.507642 -0.269864 0.034427 -0.067163 18 C -0.862486 2.064691 -0.030522 0.018375 -0.004063 0.004172 19 C 14.718724 -8.937576 -0.350955 -0.005776 -0.029357 -0.048086 20 C -8.937576 25.538757 2.031970 1.636349 -0.116050 0.122689 21 C -0.350955 2.031970 11.623043 0.927557 0.503258 0.813161 22 C -0.005776 1.636349 0.927557 23.468726 1.251210 -6.937596 23 C -0.029357 -0.116050 0.503258 1.251210 18.768693 -7.356701 24 C -0.048086 0.122689 0.813161 -6.937596 -7.356701 18.124375 25 C -0.011393 0.026422 -0.036618 -0.261145 -1.251831 1.131543 26 C -0.003112 -0.000314 0.189337 -1.726507 1.116342 -0.385970 27 C 0.000003 -0.001691 0.023512 0.580050 -0.360254 0.107886 28 C 0.000206 0.002487 -0.027640 -0.141169 -0.192996 -0.737781 29 C 0.004505 -0.008491 0.099752 -0.368205 0.267864 0.038268 30 C 0.014834 0.031535 -0.366474 -0.139642 -2.479560 0.318908 31 C -0.000004 0.000013 -0.002982 0.037463 -0.012154 0.352490 32 H 0.005508 -0.004545 0.001289 0.000774 0.000031 0.000030 33 H -0.005409 0.013735 0.011727 0.005236 -0.003108 0.002293 34 H 0.071320 0.038505 0.034255 0.018518 0.002155 -0.008333 35 H -0.060580 0.129090 -0.002960 -0.004784 0.000011 -0.000497 36 H 0.128424 0.149789 0.280232 0.094457 -0.029969 -0.040500 37 H 0.000501 -0.000142 0.009503 0.159779 0.615994 -0.241701 38 H -0.000177 -0.000007 0.000888 -0.072907 -0.049179 -0.008400 39 H 0.000006 -0.000007 0.000161 0.007048 0.014256 0.003756 40 H -0.000197 -0.000355 0.002159 0.005056 0.006063 0.002560 41 H 0.003375 0.005088 -0.006117 -0.022368 -0.001884 0.023231 42 H -0.001002 0.031311 0.172193 0.125500 -0.000068 0.026192 43 H -0.022800 -0.135779 -0.147398 -0.099332 0.055130 -0.077706 25 26 27 28 29 30 1 S 0.418144 -0.482285 -0.262295 -0.023919 0.097841 0.714635 2 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000522 -0.000025 0.000006 -0.000006 -0.000047 0.000096 4 O 0.000195 -0.002823 -0.000098 0.000043 0.000519 0.004623 5 H 0.008065 0.007656 0.001021 0.000084 -0.001717 -0.005994 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000017 -0.000018 0.000001 0.000000 0.000005 0.000081 8 N -0.001388 -0.000469 0.000012 0.000005 0.000155 0.001589 9 N -0.442503 -0.225804 -0.054282 0.009641 0.177944 0.499579 10 N 0.044817 0.046306 -0.038649 1.043759 0.035380 0.005532 11 C 0.000015 0.000025 -0.000001 0.000001 0.000002 0.000016 12 C -0.000696 -0.000333 -0.000004 0.000001 0.000119 0.000827 13 C 0.001074 0.000096 -0.002341 -0.000267 -0.000832 -0.021008 14 C -0.230011 -0.161174 0.038319 -0.013787 0.056144 0.051897 15 C 0.029067 0.022471 0.004754 -0.000406 0.008830 0.001868 16 C -0.021193 -0.001651 0.001190 -0.000302 0.003254 -0.005675 17 C -0.006184 -0.000901 0.000090 -0.000122 0.000610 -0.002597 18 C 0.002249 0.000544 0.000025 0.000090 -0.000285 0.000816 19 C -0.011393 -0.003112 0.000003 0.000206 0.004505 0.014834 20 C 0.026422 -0.000314 -0.001691 0.002487 -0.008491 0.031535 21 C -0.036618 0.189337 0.023512 -0.027640 0.099752 -0.366474 22 C -0.261145 -1.726507 0.580050 -0.141169 -0.368205 -0.139642 23 C -1.251831 1.116342 -0.360254 -0.192996 0.267864 -2.479560 24 C 1.131543 -0.385970 0.107886 -0.737781 0.038268 0.318908 25 C 9.796105 1.211578 -2.351970 0.558420 -1.963219 0.585401 26 C 1.211578 9.356815 -0.357732 0.701294 -0.735552 -0.846046 27 C -2.351970 -0.357732 11.299219 -1.069169 -2.006621 -0.453116 28 C 0.558420 0.701294 -1.069169 16.036519 0.282110 -0.099882 29 C -1.963219 -0.735552 -2.006621 0.282110 11.473067 -0.897466 30 C 0.585401 -0.846046 -0.453116 -0.099882 -0.897466 9.344737 31 C -2.049585 -1.655817 1.288594 -12.378270 -0.397114 -0.323392 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000204 -0.000019 -0.000002 -0.000001 -0.000009 0.000023 34 H -0.001219 -0.000412 -0.000067 0.000015 0.000074 0.000473 35 H 0.000020 -0.000000 0.000001 0.000000 -0.000006 -0.000013 36 H 0.062152 0.009634 0.005642 -0.001096 -0.037534 -0.029243 37 H -0.084376 -0.006602 0.037647 0.002229 -0.000612 -0.064880 38 H -0.039134 0.504984 0.013544 -0.010054 -0.044527 0.002636 39 H 0.065464 -0.037873 0.260947 0.008379 0.077228 0.014615 40 H 0.052060 0.030116 0.064420 -0.026021 0.279959 -0.033323 41 H -0.100635 -0.020682 -0.042247 -0.036829 0.078599 0.432513 42 H 0.000370 0.001149 -0.000205 0.000011 -0.000479 -0.001325 43 H -0.003994 -0.000973 0.000424 -0.000402 0.000132 -0.005140 31 32 33 34 35 36 1 S -0.019708 0.000178 0.002456 0.012915 0.000024 0.018561 2 F -0.000000 -0.000120 -0.000090 -0.021405 -0.006819 -0.000298 3 F -0.000000 -0.000055 -0.000031 0.002076 0.004055 0.014786 4 O 0.000002 -0.000171 -0.004748 0.008899 -0.000254 0.024720 5 H 0.000013 0.000191 -0.000776 -0.037432 -0.000722 0.009680 6 N -0.000000 -0.076282 -0.059408 0.002701 -0.000188 -0.000834 7 N 0.000000 -0.083304 0.015342 0.000526 0.002370 -0.001621 8 N -0.000000 0.012768 -0.108842 0.020299 -0.000441 -0.005519 9 N -0.004017 -0.000002 -0.000295 0.000922 0.000057 -0.066186 10 N -0.888412 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.446814 0.028575 0.010899 0.000131 0.000975 12 C 0.000000 0.020936 0.431490 -0.017395 0.000453 -0.003474 13 C 0.000066 0.009563 -0.015495 -0.061210 -0.003188 -0.034369 14 C -0.000542 -0.003060 0.019614 -0.099486 -0.012209 -0.225545 15 C -0.000217 0.000950 0.022693 -0.215273 -0.016455 -0.091319 16 C 0.000032 0.000405 -0.014705 0.424199 -0.093384 -0.044923 17 C 0.000001 -0.006574 -0.014554 0.100416 -0.238047 -0.023249 18 C 0.000001 -0.004436 0.002005 -0.065662 0.521891 0.012386 19 C -0.000004 0.005508 -0.005409 0.071320 -0.060580 0.128424 20 C 0.000013 -0.004545 0.013735 0.038505 0.129090 0.149789 21 C -0.002982 0.001289 0.011727 0.034255 -0.002960 0.280232 22 C 0.037463 0.000774 0.005236 0.018518 -0.004784 0.094457 23 C -0.012154 0.000031 -0.003108 0.002155 0.000011 -0.029969 24 C 0.352490 0.000030 0.002293 -0.008333 -0.000497 -0.040500 25 C -2.049585 0.000001 0.000204 -0.001219 0.000020 0.062152 26 C -1.655817 0.000000 -0.000019 -0.000412 -0.000000 0.009634 27 C 1.288594 -0.000000 -0.000002 -0.000067 0.000001 0.005642 28 C -12.378270 0.000000 -0.000001 0.000015 0.000000 -0.001096 29 C -0.397114 0.000000 -0.000009 0.000074 -0.000006 -0.037534 30 C -0.323392 0.000002 0.000023 0.000473 -0.000013 -0.029243 31 C 23.965043 0.000000 -0.000000 0.000001 -0.000000 -0.000853 32 H 0.000000 0.489934 0.000533 -0.000425 -0.000251 0.000214 33 H -0.000000 0.000533 0.495157 -0.003422 0.000034 -0.000458 34 H 0.000001 -0.000425 -0.003422 0.596553 -0.000870 -0.007996 35 H -0.000000 -0.000251 0.000034 -0.000870 0.558247 -0.000005 36 H -0.000853 0.000214 -0.000458 -0.007996 -0.000005 0.577464 37 H 0.004861 -0.000000 -0.000239 0.000440 -0.000003 0.000263 38 H 0.031010 0.000000 0.000020 -0.000042 0.000000 -0.000145 39 H -0.121784 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 40 H -0.090830 -0.000000 0.000000 -0.000001 0.000000 0.001029 41 H 0.038397 0.000000 0.000004 0.000045 -0.000017 -0.012271 42 H 0.000016 -0.000691 0.002305 0.006987 -0.001055 -0.029294 43 H -0.000013 0.000460 -0.010042 -0.002836 0.000243 -0.001172 37 38 39 40 41 42 1 S -0.232307 0.047519 -0.001753 -0.001106 0.011376 -0.009545 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000063 3 F -0.000009 0.000003 -0.000000 0.000002 0.000010 -0.025861 4 O -0.000546 0.000057 0.000001 -0.000002 0.000152 0.002197 5 H -0.001394 0.000239 0.000002 0.000000 0.000048 -0.003270 6 N 0.000000 0.000000 -0.000000 -0.000000 0.000002 0.008801 7 N 0.000021 -0.000003 0.000000 0.000000 -0.000011 0.005020 8 N 0.000229 -0.000040 0.000001 -0.000002 0.000122 -0.051033 9 N -0.006761 0.003239 -0.000076 -0.000784 0.010370 -0.006829 10 N -0.000006 -0.000335 0.001115 0.001138 -0.000627 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000004 0.004608 12 C 0.000006 -0.000018 0.000000 -0.000000 0.000005 -0.014560 13 C -0.005763 0.001531 -0.000043 0.000072 -0.000054 0.294964 14 C 0.009231 -0.005927 0.000485 0.000900 -0.009979 -0.073139 15 C -0.007191 0.000182 0.000006 0.000363 -0.007641 -0.146293 16 C 0.004964 -0.000687 0.000012 0.000054 -0.001602 -0.014044 17 C 0.001015 -0.000114 0.000002 0.000023 -0.001013 0.011428 18 C -0.000119 0.000014 -0.000001 -0.000021 0.000327 -0.001601 19 C 0.000501 -0.000177 0.000006 -0.000197 0.003375 -0.001002 20 C -0.000142 -0.000007 -0.000007 -0.000355 0.005088 0.031311 21 C 0.009503 0.000888 0.000161 0.002159 -0.006117 0.172193 22 C 0.159779 -0.072907 0.007048 0.005056 -0.022368 0.125500 23 C 0.615994 -0.049179 0.014256 0.006063 -0.001884 -0.000068 24 C -0.241701 -0.008400 0.003756 0.002560 0.023231 0.026192 25 C -0.084376 -0.039134 0.065464 0.052060 -0.100635 0.000370 26 C -0.006602 0.504984 -0.037873 0.030116 -0.020682 0.001149 27 C 0.037647 0.013544 0.260947 0.064420 -0.042247 -0.000205 28 C 0.002229 -0.010054 0.008379 -0.026021 -0.036829 0.000011 29 C -0.000612 -0.044527 0.077228 0.279959 0.078599 -0.000479 30 C -0.064880 0.002636 0.014615 -0.033323 0.432513 -0.001325 31 C 0.004861 0.031010 -0.121784 -0.090830 0.038397 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000691 33 H -0.000239 0.000020 -0.000000 0.000000 0.000004 0.002305 34 H 0.000440 -0.000042 -0.000000 -0.000001 0.000045 0.006987 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000017 -0.001055 36 H 0.000263 -0.000145 0.000008 0.001029 -0.012271 -0.029294 37 H 0.469266 -0.032342 0.005183 -0.000553 0.002636 0.000123 38 H -0.032342 0.616116 -0.038539 0.004352 -0.008303 -0.000024 39 H 0.005183 -0.038539 0.512276 -0.004565 0.003944 -0.000001 40 H -0.000553 0.004352 -0.004565 0.506172 -0.028753 -0.000028 41 H 0.002636 -0.008303 0.003944 -0.028753 0.505336 0.000681 42 H 0.000123 -0.000024 -0.000001 -0.000028 0.000681 0.474403 43 H -0.000237 0.000245 -0.000006 0.000059 -0.001024 -0.037292 43 1 S -0.048064 2 F 0.000004 3 F 0.008759 4 O 0.000743 5 H 0.001072 6 N 0.000157 7 N -0.014968 8 N -0.003245 9 N 0.004029 10 N 0.000000 11 C -0.009245 12 C 0.000921 13 C 0.541196 14 C 0.133298 15 C -0.003497 16 C 0.055651 17 C 0.033096 18 C -0.009430 19 C -0.022800 20 C -0.135779 21 C -0.147398 22 C -0.099332 23 C 0.055130 24 C -0.077706 25 C -0.003994 26 C -0.000973 27 C 0.000424 28 C -0.000402 29 C 0.000132 30 C -0.005140 31 C -0.000013 32 H 0.000460 33 H -0.010042 34 H -0.002836 35 H 0.000243 36 H -0.001172 37 H -0.000237 38 H 0.000245 39 H -0.000006 40 H 0.000059 41 H -0.001024 42 H -0.037292 43 H 0.549680 Mulliken charges: 1 1 S -0.471664 2 F -0.166147 3 F -0.103829 4 O -0.157323 5 H 0.233267 6 N -0.171665 7 N -0.095730 8 N 0.109999 9 N 0.271600 10 N -0.185965 11 C -0.115728 12 C 0.001110 13 C -0.649160 14 C 0.742790 15 C 1.443631 16 C -0.048365 17 C -0.614914 18 C -0.072715 19 C -0.001983 20 C -1.213932 21 C -0.453063 22 C 0.155161 23 C 0.689494 24 C -0.969431 25 C 0.864221 26 C -0.545258 27 C -0.726563 28 C 2.114823 29 C -0.519647 30 C -0.252451 31 C -1.772309 32 H 0.189334 33 H 0.188209 34 H 0.190294 35 H 0.226122 36 H 0.297451 37 H 0.361868 38 H 0.084328 39 H 0.229753 40 H 0.229982 41 H 0.185792 42 H 0.249314 43 H 0.249296 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.471664 2 F -0.166147 3 F -0.103829 4 O 0.075944 6 N -0.171665 7 N -0.095730 8 N 0.109999 9 N 0.271600 10 N -0.185965 11 C 0.073606 12 C 0.189319 13 C -0.150549 14 C 0.742790 15 C 1.443631 16 C 0.141929 17 C -0.614914 18 C 0.153407 19 C -0.001983 20 C -1.213932 21 C -0.155611 22 C 0.155161 23 C 1.051363 24 C -0.969431 25 C 0.864221 26 C -0.460930 27 C -0.496810 28 C 2.114823 29 C -0.289664 30 C -0.066659 31 C -1.772309 Electronic spatial extent (au): = 102122.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0286 Y= -7.5940 Z= 4.5736 Tot= 8.8650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.8480 YY= -296.2189 ZZ= -202.3398 XY= -9.7866 XZ= 31.1420 YZ= -39.7008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.6209 YY= -66.7500 ZZ= 27.1291 XY= -9.7866 XZ= 31.1420 YZ= -39.7008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1192.6725 YYY= -5508.2272 ZZZ= -5341.4790 XYY= -551.5178 XXY= -1444.5868 XXZ= -1206.5866 XZZ= -10.6763 YZZ= -2372.8968 YYZ= -2040.4854 XYZ= 146.0296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8119.1576 YYYY= -80436.6326 ZZZZ= -112493.5836 XXXY= -8582.9927 XXXZ= -5672.6642 YYYX= -10621.7223 YYYZ= -38164.8140 ZZZX= -1739.9408 ZZZY= -52133.3361 XXYY= -12814.4344 XXZZ= -12987.5482 YYZZ= -36032.3308 XXYZ= -9420.4209 YYXZ= -1410.1431 ZZXY= -561.4290 N-N= 2.787754872508D+03 E-N=-9.688435719483D+03 KE= 1.749288439853D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000846483 0.000977096 0.002140903 2 9 -0.001056711 -0.001406692 -0.001589391 3 9 0.001521960 0.001389553 0.001352956 4 8 -0.000111751 0.000041107 -0.000528346 5 1 0.000759236 0.000509088 0.000284709 6 7 0.000118038 0.000983423 -0.000823209 7 7 -0.000015148 -0.001314888 0.000167169 8 7 0.000049867 -0.000977095 -0.001386246 9 7 -0.000146196 0.000113895 0.001042620 10 7 -0.000090539 0.000139427 0.000349648 11 6 0.000759865 0.001426621 -0.002716279 12 6 -0.000857303 -0.000531056 0.003250568 13 6 0.000891228 0.000531833 0.002149189 14 6 -0.001440885 -0.002312591 -0.000555092 15 6 0.000769144 0.000322931 0.000887163 16 6 0.000049931 -0.001144433 -0.000926096 17 6 0.001264327 0.002024666 0.002104305 18 6 -0.001196249 -0.002080065 -0.000575298 19 6 0.001340138 0.005147814 0.001175926 20 6 -0.002967257 -0.003790214 -0.003068331 21 6 -0.000005612 0.000191541 0.000797289 22 6 0.000193621 -0.001279685 -0.001063240 23 6 0.000672278 -0.002044053 -0.002128279 24 6 0.000048898 0.002099174 -0.000570915 25 6 -0.000228642 0.000257234 0.000559573 26 6 0.000341419 -0.001375719 -0.000210155 27 6 -0.000148836 -0.000681470 0.001143366 28 6 0.000252335 -0.000430203 -0.000881786 29 6 -0.000215190 0.001524267 0.000142393 30 6 0.000014663 0.000456771 -0.000345227 31 6 0.000151679 -0.000185638 -0.000570132 32 1 -0.000067637 -0.000123080 0.000316288 33 1 0.000113880 0.000547422 0.000004652 34 1 -0.000174103 0.000530971 0.000826425 35 1 0.000458368 -0.000302020 0.000123792 36 1 0.000122946 -0.000077622 -0.000064109 37 1 0.000190565 0.000397993 -0.000228297 38 1 -0.000243421 0.000771542 0.000083474 39 1 0.000087815 0.000338400 -0.000674831 40 1 0.000131746 -0.000651020 -0.000221051 41 1 -0.000158541 -0.000180060 0.000607856 42 1 -0.000130270 0.000138244 -0.000033452 43 1 -0.000203172 0.000026593 -0.000350503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147814 RMS 0.001161449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166724 RMS 0.000598358 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-4.52896980D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05444794 RMS(Int)= 0.00141671 Iteration 2 RMS(Cart)= 0.00225830 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00074 0.00000 -0.00278 -0.00279 3.38484 R2 3.22244 -0.00228 0.00000 -0.00651 -0.00651 3.21592 R3 2.56141 0.00235 0.00000 0.00435 0.00435 2.56577 R4 2.59435 0.00246 0.00000 0.00487 0.00487 2.59922 R5 1.82556 -0.00087 0.00000 -0.00160 -0.00160 1.82396 R6 2.69239 -0.00063 0.00000 -0.00150 -0.00150 2.69090 R7 2.57700 0.00030 0.00000 0.00080 0.00080 2.57781 R8 2.48990 0.00234 0.00000 0.00383 0.00383 2.49373 R9 2.57499 0.00056 0.00000 0.00085 0.00085 2.57584 R10 2.49371 0.00024 0.00000 0.00042 0.00042 2.49413 R11 2.55979 -0.00145 0.00000 -0.00284 -0.00284 2.55695 R12 2.73367 0.00113 0.00000 0.00292 0.00292 2.73658 R13 2.53329 0.00058 0.00000 0.00106 0.00106 2.53435 R14 2.54204 -0.00104 0.00000 -0.00182 -0.00182 2.54022 R15 2.18375 0.00039 0.00000 0.00030 0.00030 2.18405 R16 2.04061 -0.00035 0.00000 -0.00096 -0.00096 2.03965 R17 2.03882 -0.00047 0.00000 -0.00131 -0.00131 2.03751 R18 2.94403 0.00062 0.00000 0.00228 0.00228 2.94632 R19 2.05332 0.00009 0.00000 0.00026 0.00026 2.05358 R20 2.06356 -0.00034 0.00000 -0.00099 -0.00099 2.06257 R21 2.97774 0.00014 0.00000 0.00053 0.00053 2.97827 R22 2.80067 0.00002 0.00000 0.00005 0.00005 2.80072 R23 2.64700 -0.00060 0.00000 -0.00146 -0.00146 2.64554 R24 2.63931 0.00027 0.00000 0.00061 0.00061 2.63992 R25 2.62107 -0.00028 0.00000 -0.00073 -0.00073 2.62034 R26 2.04515 -0.00058 0.00000 -0.00163 -0.00163 2.04352 R27 2.63921 0.00013 0.00000 0.00026 0.00026 2.63948 R28 2.59432 0.00212 0.00000 0.00432 0.00432 2.59864 R29 2.05420 -0.00051 0.00000 -0.00146 -0.00146 2.05274 R30 2.57028 0.00068 0.00000 0.00141 0.00142 2.57170 R31 2.61740 -0.00081 0.00000 -0.00168 -0.00168 2.61573 R32 2.04651 -0.00008 0.00000 -0.00024 -0.00024 2.04627 R33 2.64155 0.00142 0.00000 0.00307 0.00307 2.64463 R34 2.04038 -0.00048 0.00000 -0.00133 -0.00133 2.03904 R35 2.78828 0.00001 0.00000 0.00002 0.00002 2.78830 R36 2.65118 0.00012 0.00000 0.00027 0.00027 2.65145 R37 2.65174 0.00036 0.00000 0.00079 0.00079 2.65253 R38 2.62092 -0.00024 0.00000 -0.00050 -0.00050 2.62042 R39 2.04862 -0.00081 0.00000 -0.00227 -0.00227 2.04635 R40 2.65020 0.00016 0.00000 0.00036 0.00036 2.65056 R41 2.04793 -0.00074 0.00000 -0.00208 -0.00208 2.04584 R42 2.65071 0.00015 0.00000 0.00033 0.00034 2.65104 R43 2.70252 -0.00023 0.00000 -0.00056 -0.00056 2.70195 R44 2.62073 -0.00042 0.00000 -0.00089 -0.00089 2.61984 R45 2.04811 -0.00069 0.00000 -0.00193 -0.00193 2.04618 R46 2.04580 -0.00059 0.00000 -0.00167 -0.00167 2.04414 A1 1.54841 0.00020 0.00000 0.00058 0.00056 1.54897 A2 1.91707 -0.00067 0.00000 -0.00418 -0.00418 1.91289 A3 1.79240 0.00098 0.00000 0.00518 0.00518 1.79758 A4 1.78857 0.00137 0.00000 0.00517 0.00517 1.79374 A5 1.90663 0.00005 0.00000 -0.00033 -0.00033 1.90630 A6 2.11008 0.00051 0.00000 0.00232 0.00232 2.11240 A7 2.26629 -0.00056 0.00000 -0.00193 -0.00193 2.26436 A8 1.97121 -0.00060 0.00000 -0.00221 -0.00222 1.96899 A9 2.00931 -0.00174 0.00000 -0.00719 -0.00719 2.00213 A10 2.15094 0.00090 0.00000 0.00376 0.00376 2.15469 A11 2.12291 0.00084 0.00000 0.00343 0.00343 2.12634 A12 1.92786 -0.00065 0.00000 -0.00283 -0.00283 1.92502 A13 2.21064 0.00060 0.00000 0.00312 0.00312 2.21377 A14 2.14468 0.00005 0.00000 -0.00029 -0.00029 2.14439 A15 1.97745 -0.00024 0.00000 -0.00153 -0.00153 1.97592 A16 1.87540 0.00014 0.00000 0.00055 0.00055 1.87596 A17 1.90493 -0.00002 0.00000 -0.00070 -0.00070 1.90423 A18 1.92341 -0.00007 0.00000 -0.00080 -0.00080 1.92261 A19 1.87685 0.00012 0.00000 0.00065 0.00065 1.87750 A20 1.90503 0.00008 0.00000 0.00195 0.00196 1.90698 A21 1.82617 0.00011 0.00000 0.00247 0.00247 1.82864 A22 1.94565 -0.00003 0.00000 0.00224 0.00224 1.94789 A23 1.94158 0.00043 0.00000 0.00426 0.00427 1.94584 A24 1.93866 0.00024 0.00000 -0.00016 -0.00018 1.93848 A25 1.94179 -0.00056 0.00000 -0.00544 -0.00545 1.93634 A26 1.87138 -0.00019 0.00000 -0.00322 -0.00324 1.86815 A27 2.09670 -0.00047 0.00000 -0.00166 -0.00166 2.09504 A28 2.12502 0.00071 0.00000 0.00305 0.00304 2.12806 A29 2.06004 -0.00023 0.00000 -0.00122 -0.00121 2.05883 A30 2.08645 -0.00052 0.00000 -0.00294 -0.00296 2.08349 A31 2.13706 -0.00024 0.00000 -0.00134 -0.00137 2.13569 A32 2.05723 0.00078 0.00000 0.00508 0.00506 2.06229 A33 2.06522 -0.00068 0.00000 -0.00242 -0.00243 2.06279 A34 2.08791 -0.00007 0.00000 -0.00000 -0.00001 2.08791 A35 2.12863 0.00076 0.00000 0.00267 0.00267 2.13130 A36 2.03718 0.00093 0.00000 0.00446 0.00445 2.04163 A37 2.08838 -0.00053 0.00000 -0.00244 -0.00246 2.08592 A38 2.15529 -0.00038 0.00000 -0.00147 -0.00148 2.15381 A39 2.14444 -0.00317 0.00000 -0.01204 -0.01202 2.13241 A40 2.07028 -0.00086 0.00000 -0.00352 -0.00353 2.06675 A41 2.10592 -0.00138 0.00000 -0.00561 -0.00561 2.10031 A42 2.10567 0.00224 0.00000 0.00913 0.00914 2.11480 A43 2.24000 0.00035 0.00000 0.00161 0.00161 2.24161 A44 2.04314 -0.00026 0.00000 -0.00134 -0.00134 2.04180 A45 2.00005 -0.00009 0.00000 -0.00026 -0.00026 1.99978 A46 1.95694 0.00029 0.00000 0.00121 0.00121 1.95815 A47 2.19389 0.00034 0.00000 0.00135 0.00136 2.19525 A48 2.13142 -0.00064 0.00000 -0.00258 -0.00258 2.12884 A49 1.95083 0.00010 0.00000 0.00031 0.00030 1.95113 A50 2.09741 -0.00003 0.00000 -0.00009 -0.00009 2.09733 A51 2.23482 -0.00006 0.00000 -0.00026 -0.00026 2.23456 A52 1.99727 0.00001 0.00000 0.00011 0.00010 1.99737 A53 2.09582 0.00061 0.00000 0.00244 0.00244 2.09827 A54 2.18998 -0.00062 0.00000 -0.00249 -0.00249 2.18749 A55 2.12461 -0.00091 0.00000 -0.00370 -0.00370 2.12091 A56 2.08679 0.00034 0.00000 0.00129 0.00129 2.08808 A57 2.07179 0.00057 0.00000 0.00240 0.00240 2.07419 A58 2.11030 -0.00034 0.00000 -0.00138 -0.00138 2.10892 A59 2.10506 0.00018 0.00000 0.00079 0.00079 2.10585 A60 2.06777 0.00015 0.00000 0.00061 0.00061 2.06837 A61 2.09387 -0.00039 0.00000 -0.00162 -0.00162 2.09225 A62 2.09918 0.00002 0.00000 -0.00026 -0.00026 2.09892 A63 2.09013 0.00037 0.00000 0.00189 0.00189 2.09202 A64 2.08640 0.00086 0.00000 0.00354 0.00354 2.08994 A65 2.09661 -0.00037 0.00000 -0.00153 -0.00153 2.09508 A66 2.10017 -0.00049 0.00000 -0.00201 -0.00201 2.09817 A67 2.09609 -0.00055 0.00000 -0.00237 -0.00237 2.09372 A68 2.08920 0.00041 0.00000 0.00201 0.00201 2.09121 A69 2.09790 0.00014 0.00000 0.00036 0.00036 2.09825 A70 2.10791 -0.00015 0.00000 -0.00057 -0.00057 2.10734 A71 2.07803 0.00035 0.00000 0.00197 0.00197 2.08000 A72 2.09724 -0.00019 0.00000 -0.00140 -0.00140 2.09585 A73 3.13997 0.00002 0.00000 0.00113 0.00113 3.14109 A74 3.14122 0.00001 0.00000 0.00035 0.00035 3.14157 D1 -0.00665 -0.00012 0.00000 -0.00769 -0.00769 -0.01434 D2 3.08902 -0.00013 0.00000 -0.00809 -0.00810 3.08093 D3 -0.00192 0.00013 0.00000 0.00847 0.00847 0.00655 D4 3.12453 0.00010 0.00000 0.00573 0.00573 3.13026 D5 -2.82711 -0.00034 0.00000 -0.00871 -0.00871 -2.83582 D6 -0.73024 0.00001 0.00000 -0.00623 -0.00623 -0.73647 D7 1.35762 0.00004 0.00000 -0.00594 -0.00594 1.35168 D8 0.00358 -0.00004 0.00000 -0.00136 -0.00136 0.00222 D9 3.13782 -0.00002 0.00000 -0.00079 -0.00079 3.13703 D10 -0.00431 0.00003 0.00000 0.00138 0.00138 -0.00293 D11 3.13431 0.00009 0.00000 0.00398 0.00398 3.13830 D12 -0.00145 -0.00001 0.00000 0.00017 0.00017 -0.00128 D13 -3.12404 -0.00004 0.00000 -0.00266 -0.00266 -3.12670 D14 -0.00134 0.00003 0.00000 0.00075 0.00075 -0.00059 D15 -3.13572 0.00001 0.00000 0.00019 0.00019 -3.13553 D16 0.00384 -0.00002 0.00000 -0.00105 -0.00105 0.00279 D17 -3.13492 -0.00008 0.00000 -0.00354 -0.00354 -3.13845 D18 3.12419 0.00004 0.00000 0.00217 0.00216 3.12636 D19 -0.01456 -0.00002 0.00000 -0.00032 -0.00032 -0.01488 D20 1.77699 -0.00004 0.00000 -0.00112 -0.00112 1.77587 D21 -0.35188 0.00010 0.00000 0.00048 0.00048 -0.35141 D22 -2.41554 -0.00006 0.00000 -0.00178 -0.00178 -2.41731 D23 -1.34123 -0.00010 0.00000 -0.00463 -0.00463 -1.34586 D24 2.81308 0.00004 0.00000 -0.00303 -0.00303 2.81005 D25 0.74942 -0.00012 0.00000 -0.00528 -0.00528 0.74414 D26 0.01379 0.00007 0.00000 0.00473 0.00472 0.01851 D27 -3.08378 0.00006 0.00000 0.00500 0.00499 -3.07878 D28 -0.01566 0.00003 0.00000 0.00188 0.00187 -0.01379 D29 3.14153 -0.00002 0.00000 -0.00250 -0.00251 3.13902 D30 1.13690 -0.00006 0.00000 0.00227 0.00227 1.13918 D31 -0.96463 -0.00022 0.00000 -0.00179 -0.00179 -0.96642 D32 -3.04798 0.00022 0.00000 0.00598 0.00597 -3.04200 D33 -3.04444 -0.00008 0.00000 0.00137 0.00137 -3.04307 D34 1.13722 -0.00025 0.00000 -0.00270 -0.00270 1.13452 D35 -0.94613 0.00020 0.00000 0.00507 0.00507 -0.94106 D36 -0.96972 0.00004 0.00000 0.00366 0.00366 -0.96606 D37 -3.07125 -0.00012 0.00000 -0.00041 -0.00040 -3.07166 D38 1.12858 0.00032 0.00000 0.00736 0.00736 1.13595 D39 -0.07917 0.00032 0.00000 0.09667 0.09667 0.01750 D40 3.12088 0.00028 0.00000 0.09320 0.09320 -3.06911 D41 1.95008 0.00060 0.00000 0.10103 0.10103 2.05112 D42 -1.13305 0.00055 0.00000 0.09755 0.09755 -1.03549 D43 -2.20813 -0.00006 0.00000 0.09216 0.09216 -2.11597 D44 0.99193 -0.00011 0.00000 0.08868 0.08868 1.08061 D45 0.13922 -0.00015 0.00000 -0.01319 -0.01320 0.12603 D46 -2.99998 -0.00016 0.00000 -0.01346 -0.01346 -3.01345 D47 -1.88944 -0.00020 0.00000 -0.01552 -0.01551 -1.90495 D48 1.25453 -0.00021 0.00000 -0.01579 -0.01578 1.23876 D49 2.27072 -0.00005 0.00000 -0.00994 -0.00995 2.26078 D50 -0.86848 -0.00005 0.00000 -0.01021 -0.01022 -0.87870 D51 -3.11096 -0.00006 0.00000 -0.00336 -0.00335 -3.11432 D52 -0.04621 0.00024 0.00000 0.00941 0.00939 -0.03682 D53 -0.02569 0.00002 0.00000 0.00014 0.00013 -0.02555 D54 3.03907 0.00032 0.00000 0.01290 0.01288 3.05194 D55 0.06885 0.00005 0.00000 0.00250 0.00250 0.07135 D56 -3.12760 0.00005 0.00000 0.00225 0.00224 -3.12536 D57 -3.01546 0.00001 0.00000 -0.00089 -0.00090 -3.01636 D58 0.07127 0.00001 0.00000 -0.00114 -0.00115 0.07012 D59 -3.13631 -0.00010 0.00000 -0.00437 -0.00436 -3.14067 D60 -0.05230 0.00004 0.00000 0.00063 0.00063 -0.05167 D61 0.07863 -0.00034 0.00000 -0.01629 -0.01630 0.06232 D62 -3.12055 -0.00021 0.00000 -0.01129 -0.01131 -3.13186 D63 -3.11707 0.00015 0.00000 0.00535 0.00535 -3.11173 D64 0.09539 -0.00006 0.00000 -0.00287 -0.00286 0.09252 D65 0.08283 0.00004 0.00000 0.00036 0.00036 0.08319 D66 -2.98789 -0.00018 0.00000 -0.00785 -0.00785 -2.99574 D67 -0.03648 -0.00004 0.00000 -0.00158 -0.00157 -0.03806 D68 3.03126 0.00018 0.00000 0.00695 0.00696 3.03822 D69 3.04528 0.00007 0.00000 0.00193 0.00192 3.04720 D70 -0.04033 0.00005 0.00000 0.00210 0.00210 -0.03823 D71 0.05450 -0.00012 0.00000 -0.00499 -0.00499 0.04951 D72 -3.13732 -0.00011 0.00000 -0.00533 -0.00533 3.14054 D73 -3.08943 -0.00012 0.00000 -0.00473 -0.00473 -3.09416 D74 0.00194 -0.00011 0.00000 -0.00506 -0.00507 -0.00313 D75 0.01030 -0.00012 0.00000 -0.00789 -0.00789 0.00241 D76 3.13531 -0.00004 0.00000 -0.00319 -0.00320 3.13212 D77 -3.11467 -0.00009 0.00000 -0.00489 -0.00489 -3.11956 D78 0.01034 -0.00001 0.00000 -0.00019 -0.00019 0.01015 D79 -3.00738 0.00002 0.00000 0.00061 0.00061 -3.00677 D80 0.13347 0.00001 0.00000 0.00030 0.00030 0.13377 D81 0.15165 -0.00006 0.00000 -0.00431 -0.00431 0.14734 D82 -2.99069 -0.00006 0.00000 -0.00462 -0.00462 -2.99531 D83 -3.13750 -0.00003 0.00000 -0.00131 -0.00130 -3.13880 D84 0.01625 -0.00006 0.00000 -0.00287 -0.00287 0.01338 D85 0.00484 -0.00002 0.00000 -0.00100 -0.00100 0.00384 D86 -3.12460 -0.00006 0.00000 -0.00256 -0.00256 -3.12717 D87 3.13639 0.00004 0.00000 0.00175 0.00175 3.13814 D88 -0.00378 0.00004 0.00000 0.00185 0.00185 -0.00192 D89 -0.00592 0.00003 0.00000 0.00144 0.00145 -0.00448 D90 3.13709 0.00003 0.00000 0.00155 0.00155 3.13865 D91 -0.00059 -0.00000 0.00000 -0.00019 -0.00019 -0.00078 D92 -3.13873 -0.00000 0.00000 -0.00021 -0.00021 -3.13894 D93 3.12910 0.00003 0.00000 0.00135 0.00135 3.13045 D94 -0.00904 0.00003 0.00000 0.00132 0.00132 -0.00771 D95 -0.00265 0.00002 0.00000 0.00095 0.00095 -0.00171 D96 3.14077 0.00001 0.00000 0.00036 0.00036 3.14113 D97 3.13550 0.00002 0.00000 0.00096 0.00096 3.13647 D98 -0.00426 0.00001 0.00000 0.00037 0.00037 -0.00388 D99 0.00157 -0.00001 0.00000 -0.00050 -0.00050 0.00107 D100 -3.14000 -0.00002 0.00000 -0.00101 -0.00101 -3.14100 D101 3.14133 0.00000 0.00000 0.00009 0.00009 3.14142 D102 -0.00024 -0.00001 0.00000 -0.00042 -0.00042 -0.00065 D103 0.00276 -0.00002 0.00000 -0.00071 -0.00071 0.00206 D104 -3.14027 -0.00002 0.00000 -0.00081 -0.00081 -3.14108 D105 -3.13885 -0.00000 0.00000 -0.00020 -0.00020 -3.13905 D106 0.00130 -0.00001 0.00000 -0.00031 -0.00031 0.00100 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.285950 0.001800 NO RMS Displacement 0.054822 0.001200 NO Predicted change in Energy=-2.395252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104233 5.327721 7.715958 2 9 0 -0.441595 7.456803 1.462344 3 9 0 3.045750 10.178963 4.667673 4 8 0 2.655220 5.926473 5.018250 5 1 0 1.713488 5.747705 4.905171 6 7 0 5.283990 6.065401 1.665917 7 7 0 4.980411 8.126127 2.543107 8 7 0 4.769645 7.168922 3.490371 9 7 0 1.847107 7.711037 8.752991 10 7 0 -0.024727 9.147938 15.997015 11 6 0 5.283967 7.415798 1.472941 12 6 0 4.955692 5.947543 2.938610 13 6 0 4.387227 7.526282 4.840612 14 6 0 2.865900 7.331049 5.120460 15 6 0 1.991484 8.126405 4.078016 16 6 0 1.127875 7.437975 3.217709 17 6 0 0.389190 8.148525 2.283801 18 6 0 0.430394 9.542689 2.209468 19 6 0 1.317092 10.185778 3.040864 20 6 0 2.093194 9.512110 3.932964 21 6 0 2.505433 7.837618 6.465823 22 6 0 2.149680 7.113951 7.590862 23 6 0 1.696636 5.490478 9.360183 24 6 0 1.603718 6.833680 9.741905 25 6 0 1.257466 7.314827 11.093097 26 6 0 1.154836 6.434884 12.181131 27 6 0 0.825265 6.902134 13.444421 28 6 0 0.591194 8.270581 13.644144 29 6 0 0.694144 9.159297 12.563572 30 6 0 1.024930 8.682874 11.304366 31 6 0 0.250584 8.756057 14.945168 32 1 0 5.517849 7.881814 0.527901 33 1 0 4.841667 5.030817 3.494607 34 1 0 1.054853 6.359072 3.212347 35 1 0 -0.264002 10.064563 1.557218 36 1 0 2.514321 8.911415 6.605187 37 1 0 1.527955 4.613918 9.966368 38 1 0 1.341172 5.375738 12.054153 39 1 0 0.751008 6.215248 14.277923 40 1 0 0.514228 10.216021 12.716542 41 1 0 1.105312 9.366449 10.469883 42 1 0 4.666041 8.565238 4.994772 43 1 0 4.935169 6.898083 5.545185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079684 0.000000 3 F 5.806293 5.463137 0.000000 4 O 2.817751 4.957483 4.284750 0.000000 5 H 2.868726 4.406638 4.633289 0.965196 0.000000 6 N 6.874447 5.895742 5.562522 4.262378 4.831375 7 N 6.546898 5.569039 3.531406 4.046149 4.680708 8 N 5.324475 5.599357 3.663087 2.889444 3.655354 9 N 2.611848 7.645673 4.921099 4.217346 4.321833 10 N 9.364958 14.638660 11.783244 11.751308 11.730813 11 C 7.310680 5.725719 4.780273 4.658070 5.225998 12 C 5.598040 5.795510 4.954034 3.101212 3.797260 13 C 4.279409 5.893645 2.977614 2.364485 3.211912 14 C 3.366017 4.933270 2.889286 1.423961 1.970121 15 C 4.591293 3.634553 2.381631 2.482798 2.533709 16 C 5.063664 2.354761 3.646046 2.803456 2.459163 17 C 6.356622 1.357746 4.106438 4.189226 3.793321 18 C 7.133662 2.381066 3.645231 5.090788 4.828566 19 C 6.787991 3.609987 2.373776 4.882859 4.830037 20 C 5.640947 4.093092 1.375447 3.788207 3.906419 21 C 2.832558 5.819347 3.001197 2.402161 2.725903 22 C 1.791182 6.662656 4.329234 2.878195 3.044639 23 C 1.701793 8.415125 6.769168 4.467814 4.462463 24 C 2.573497 8.551182 6.246455 4.923576 4.958365 25 C 4.008825 9.780510 7.258602 6.386315 6.399551 26 C 4.697333 10.885096 8.604983 7.335974 7.329659 27 C 6.076991 12.061623 9.628056 8.677616 8.662588 28 C 6.789190 12.252556 9.499673 9.173935 9.164829 29 C 6.337878 11.288297 8.301505 8.439719 8.445657 30 C 5.029773 10.025933 7.097019 7.054845 7.073826 31 C 8.212854 13.562953 10.745441 10.598703 10.582618 32 H 8.357292 6.047214 5.340963 5.672850 6.179650 33 H 5.039990 6.158601 5.577169 2.811448 3.505585 34 H 4.737869 2.550859 4.546780 2.451449 1.916566 35 H 8.122579 2.615522 4.543399 6.133872 5.809864 36 H 3.774234 6.107550 2.375512 3.383504 3.679734 37 H 2.430217 9.180389 7.832597 5.241889 5.189952 38 H 4.405054 10.940544 8.974220 7.178716 7.168327 39 H 6.758573 12.930693 10.645834 9.457852 9.433634 40 H 7.171432 11.626859 8.437669 9.069056 9.078633 41 H 4.989316 9.336778 6.171800 6.629928 6.665673 42 H 4.944616 6.308298 2.310075 3.317685 4.082167 43 H 3.897755 6.774316 3.886400 2.533743 3.480261 6 7 8 9 10 6 N 0.000000 7 N 2.260136 0.000000 8 N 2.193386 1.363075 0.000000 9 N 8.046546 6.967966 6.044029 0.000000 10 N 15.590538 14.391079 13.539522 7.618684 0.000000 11 C 1.364116 1.319837 2.096544 8.055948 15.560568 12 C 1.319628 2.214331 1.353078 6.824972 14.337680 13 C 3.607914 2.447491 1.448137 4.668302 12.106215 14 C 4.402601 3.427252 2.511518 3.791782 11.399836 15 C 4.572369 3.360005 2.996712 4.695612 12.131413 16 C 4.643847 3.971231 3.661860 5.588488 12.944618 17 C 5.355395 4.598592 4.647991 6.645851 13.755813 18 C 5.995363 4.777093 5.109265 6.941161 13.800704 19 C 5.882539 4.232001 4.606908 6.247692 13.066731 20 C 5.215409 3.491229 3.584664 5.151416 12.253961 21 C 5.822391 4.647199 3.798306 2.383391 9.947978 22 C 6.784418 5.875148 4.866340 1.341121 8.917879 23 C 8.508899 8.012637 6.834855 2.306991 7.770949 24 C 8.908212 8.055754 7.015494 1.344227 6.865423 25 C 10.326940 9.360602 8.376046 2.445559 5.390058 26 C 11.302927 10.506514 9.441132 3.722896 4.828354 27 C 12.621946 11.730390 10.710389 4.869087 3.504549 28 C 13.052320 11.938137 11.035045 5.080727 2.585560 29 C 12.222838 10.947568 10.143682 4.236427 3.507910 30 C 10.857737 9.628886 8.796218 2.851308 4.831048 31 C 14.453833 13.288310 12.415848 6.479507 1.155747 32 H 2.156183 2.099901 3.137555 9.008641 16.480798 33 H 2.147119 3.241227 2.139322 6.618276 14.033627 34 H 4.512570 4.356647 3.812195 5.757970 13.129776 35 H 6.839981 5.677445 6.120410 7.859708 14.470839 36 H 6.337764 4.816511 4.221949 2.549341 9.731862 37 H 9.225621 8.908416 7.679527 3.341600 7.703043 38 H 11.132695 10.548398 9.397249 4.075201 5.625063 39 H 13.402727 12.619240 11.551200 5.827838 3.486791 40 H 12.731637 11.305451 10.607338 4.874551 3.491816 41 H 10.289222 8.910027 8.183523 2.497672 5.645700 42 H 4.208601 2.510440 2.055153 4.774961 11.974648 43 H 3.982933 3.243857 2.079186 4.526261 11.785719 11 12 13 14 15 11 C 0.000000 12 C 2.100410 0.000000 13 C 3.486769 2.536372 0.000000 14 C 4.377057 3.322919 1.559124 0.000000 15 C 4.258148 3.851262 2.584819 1.576035 0.000000 16 C 4.507528 4.117216 3.642113 2.579268 1.399958 17 C 5.015299 5.111363 4.786311 3.853439 2.405627 18 C 5.350076 5.825379 5.161913 4.392826 2.816795 19 C 5.085987 5.586815 4.442718 3.856553 2.402395 20 C 4.541726 4.678544 3.167007 2.600818 1.396984 21 C 5.729490 4.692269 2.505871 1.482077 2.459506 22 C 6.880685 5.556767 3.569384 2.581276 3.659259 23 C 8.876057 7.215743 5.640061 4.767612 5.910697 24 C 9.069667 7.635823 5.678934 4.816454 5.822469 25 C 10.429301 9.057704 6.995261 6.185444 7.099916 26 C 11.518561 10.005409 8.094610 7.320104 8.319958 27 C 12.785156 11.328890 9.332881 8.581170 9.517797 28 C 13.072527 11.792108 9.615925 8.871876 9.669147 29 C 12.128824 11.005274 8.714913 7.966112 8.646076 30 C 10.788966 9.639440 7.377184 6.592214 7.311909 31 C 14.444103 13.197849 10.987547 10.266226 11.023710 32 H 1.079339 3.141487 4.472604 5.331770 5.009829 33 H 3.157673 1.078203 2.871514 3.440657 4.248127 34 H 4.693358 3.932026 3.888231 2.804554 2.179478 35 H 6.148416 6.789942 6.233577 5.474037 3.898473 36 H 6.020611 5.309296 2.922344 2.196720 2.697442 37 H 9.700333 7.932044 6.552150 5.714518 6.872053 38 H 11.474734 9.822670 8.120249 7.363703 8.462141 39 H 13.636591 12.096738 10.198222 9.464508 10.451288 40 H 12.530372 11.556577 9.179602 8.458953 9.009601 41 H 10.109954 9.123290 6.770958 5.988226 6.571071 42 H 3.755841 3.341261 1.086707 2.186213 2.861167 43 H 4.119813 2.774560 1.091465 2.156322 3.510932 16 17 18 19 20 16 C 0.000000 17 C 1.386622 0.000000 18 C 2.435744 1.396751 0.000000 19 C 2.759981 2.363164 1.375143 0.000000 20 C 2.396970 2.735458 2.395053 1.360883 0.000000 21 C 3.550722 4.697282 5.032854 4.319300 3.064187 22 C 4.502615 5.686349 6.149319 5.552640 4.374309 23 C 6.468865 7.671363 8.316039 7.881858 6.766497 24 C 6.569378 7.669890 8.090305 7.498178 6.415401 25 C 7.877417 8.891156 9.195993 8.548940 7.536180 26 C 9.019416 10.073725 10.469830 9.881297 8.853367 27 C 10.245210 11.238465 11.547841 10.920541 9.944217 28 C 10.473385 11.362794 11.506343 10.799280 9.904767 29 C 9.512951 10.333845 10.364557 9.598109 8.750384 30 C 8.182566 9.058713 9.154776 8.404138 7.494424 31 C 11.833861 12.676692 12.761237 12.037192 11.190865 32 H 5.167585 5.427473 5.609668 5.410138 5.097115 33 H 4.434336 5.568726 6.439558 6.261161 5.275250 34 H 1.081385 2.123075 3.395752 3.839512 3.396924 35 H 3.404926 2.150764 1.086263 2.171579 3.392012 36 H 3.945664 4.875711 4.905467 3.970108 2.771094 37 H 7.326647 8.532999 9.255642 8.891158 7.791902 38 H 9.076401 10.200706 10.728971 10.216479 9.144879 39 H 11.133976 12.154318 12.522870 11.931348 10.940245 40 H 9.915741 10.636365 10.528961 9.708978 8.952088 41 H 7.504235 8.307112 8.289815 7.477063 6.612748 42 H 4.116709 5.080794 5.162755 4.202305 2.939991 43 H 4.494899 5.732901 6.197899 5.492817 4.184402 21 22 23 24 25 21 C 0.000000 22 C 1.384184 0.000000 23 C 3.813205 2.443646 0.000000 24 C 3.543119 2.236876 1.399477 0.000000 25 C 4.821037 3.619676 2.554234 1.475505 0.000000 26 C 6.037924 4.745674 3.023773 2.512043 1.403086 27 C 7.238710 6.005256 4.408295 3.784085 2.426075 28 C 7.441777 6.356799 5.225255 4.279878 2.804500 29 C 6.496934 5.570447 4.972617 3.767974 2.425221 30 C 5.130091 4.185295 3.797687 2.489136 1.403659 31 C 8.821970 7.771029 6.629263 5.709680 4.234312 32 H 6.658493 7.862543 9.916116 10.065628 11.405951 33 H 4.707892 5.325931 6.671393 7.263839 8.706334 34 H 3.856863 4.576012 6.241973 6.569752 7.941080 35 H 6.059989 7.137005 9.254870 8.995337 10.040364 36 H 1.082839 2.082161 4.467820 3.871069 4.926470 37 H 4.858139 3.504245 1.079014 2.232367 2.938978 38 H 6.216573 4.857575 2.719742 2.746091 2.165802 39 H 8.169394 6.890627 5.060007 4.656719 3.407153 40 H 6.978050 6.210486 5.915572 4.634187 3.406597 41 H 4.508897 3.801739 4.074831 2.682029 2.149581 42 H 2.713236 3.895894 6.109691 5.908586 7.097287 43 H 2.762955 3.462707 5.198428 5.358654 6.669221 26 27 28 29 30 26 C 0.000000 27 C 1.386665 0.000000 28 C 2.414100 1.402614 0.000000 29 C 2.789430 2.426494 1.402872 0.000000 30 C 2.416413 2.791189 2.415093 1.386362 0.000000 31 C 3.720942 2.453473 1.429813 2.455879 3.722957 32 H 12.527061 13.777395 14.016379 13.029101 11.703000 33 H 9.540432 10.891837 11.470645 10.793166 9.428538 34 H 8.969663 10.249048 10.615613 9.768152 8.419129 35 H 11.316148 12.348808 12.249225 11.085007 9.928610 36 H 6.250804 7.325656 7.325025 6.235130 4.934855 37 H 2.891421 4.222151 5.270174 5.301054 4.312733 38 H 1.082883 2.128119 3.386835 3.872140 3.405779 39 H 2.146591 1.082614 2.156759 3.407295 3.873791 40 H 3.872213 3.407110 2.156642 1.082790 2.146066 41 H 3.394834 3.872874 3.397231 2.143713 1.081711 42 H 8.277121 9.429425 9.565711 8.568291 7.285774 43 H 7.651226 8.904452 9.292309 8.506300 7.186349 31 32 33 34 35 31 C 0.000000 32 H 15.374198 0.000000 33 H 12.886846 4.169742 0.000000 34 H 12.002145 5.426170 4.022921 0.000000 35 H 13.461582 6.265277 7.426974 4.267259 0.000000 36 H 8.643142 6.856724 5.491019 4.489528 5.876293 37 H 6.601321 10.755606 7.282732 6.991866 10.180100 38 H 4.579727 12.513174 9.254094 8.900925 11.608071 39 H 2.674201 14.647980 11.593804 11.070682 13.329059 40 H 2.677270 13.380871 11.430536 10.271225 11.187453 41 H 4.596880 10.978052 9.022889 7.856125 9.044223 42 H 10.887747 4.598432 3.843628 4.591828 6.194359 43 H 10.665696 5.145909 2.774941 4.559552 7.277490 36 37 38 39 40 36 H 0.000000 37 H 5.544270 0.000000 38 H 6.600644 2.230270 0.000000 39 H 8.321626 4.664484 2.449127 0.000000 40 H 6.561328 6.322551 4.954890 4.301181 0.000000 41 H 4.138627 4.797781 4.300152 4.955479 2.473586 42 H 2.709830 7.083592 8.429859 10.345377 8.921231 43 H 3.322291 6.031034 7.589533 9.707430 9.054380 41 42 43 41 H 0.000000 42 H 6.580089 0.000000 43 H 6.709194 1.776173 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3071675 0.0577243 0.0546719 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4749625678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.88D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= -0.035182 0.003531 -0.001299 Rot= 0.999999 0.000078 -0.000302 0.001024 Ang= 0.12 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 38213283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2335 2153. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 1474. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -1755.11141768 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000403177 0.000780161 0.000933234 2 9 -0.000749458 -0.000564353 -0.000685083 3 9 -0.000519461 0.000454688 0.001711152 4 8 0.000016559 0.000844227 0.000298697 5 1 0.000499854 -0.000228141 0.000325518 6 7 0.000389331 -0.000808402 -0.000728084 7 7 -0.000082346 0.000714388 0.000656770 8 7 0.000234518 0.000146250 -0.001608672 9 7 -0.000236651 -0.000335115 0.000838327 10 7 -0.000014552 -0.000016106 0.000043689 11 6 -0.000425529 -0.000993374 0.001387802 12 6 -0.000067684 0.000600315 -0.000074334 13 6 0.000768541 0.000363241 0.001112216 14 6 0.000745542 -0.001405573 -0.000975343 15 6 0.000487481 0.000074945 0.000922153 16 6 -0.000467350 0.000271531 -0.000259642 17 6 0.000980514 0.000994673 0.000617067 18 6 -0.000487135 -0.001713684 -0.000145504 19 6 0.000787911 0.002113719 0.000087276 20 6 -0.001332240 -0.001467053 -0.000455672 21 6 -0.000032372 0.000488239 -0.001067038 22 6 -0.000496668 -0.000466348 -0.000748148 23 6 -0.000332008 -0.000816482 -0.001130556 24 6 0.000422145 0.001213574 0.000026545 25 6 -0.000066010 0.000072065 0.000160033 26 6 0.000051845 -0.000144406 -0.000165588 27 6 -0.000060946 0.000129113 0.000272444 28 6 0.000069581 -0.000252827 -0.000252245 29 6 -0.000087707 0.000164425 0.000185544 30 6 0.000129593 -0.000285727 -0.000217899 31 6 -0.000005652 0.000107825 0.000086219 32 1 -0.000048360 -0.000055416 0.000130132 33 1 0.000002026 -0.000017731 -0.000141451 34 1 -0.000536041 0.000234470 -0.000505628 35 1 -0.000084661 -0.000051240 0.000053351 36 1 0.000368288 0.000703816 -0.000300265 37 1 -0.000025697 0.000037370 0.000002583 38 1 -0.000038646 0.000077142 0.000009894 39 1 -0.000005356 0.000048827 0.000001201 40 1 0.000004291 -0.000053097 0.000025160 41 1 -0.000005966 0.000017160 -0.000023420 42 1 -0.000000511 -0.000711871 -0.000171974 43 1 -0.000152193 -0.000265218 -0.000230463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113719 RMS 0.000605370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717845 RMS 0.000563848 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 9.63D-05 DEPred=-2.40D-04 R=-4.02D-01 Trust test=-4.02D-01 RLast= 2.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00804 0.00924 0.01075 0.01089 Eigenvalues --- 0.01315 0.01364 0.01495 0.01521 0.01609 Eigenvalues --- 0.01690 0.01691 0.01754 0.01774 0.01908 Eigenvalues --- 0.01959 0.02002 0.02055 0.02059 0.02115 Eigenvalues --- 0.02122 0.02156 0.02157 0.02165 0.02177 Eigenvalues --- 0.02185 0.02189 0.02192 0.02226 0.02250 Eigenvalues --- 0.02282 0.02286 0.02412 0.02449 0.02475 Eigenvalues --- 0.02511 0.02842 0.04249 0.05180 0.05493 Eigenvalues --- 0.06892 0.07530 0.09528 0.12870 0.14059 Eigenvalues --- 0.15976 0.15986 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.16494 0.17459 0.20563 0.22002 0.22047 Eigenvalues --- 0.22207 0.22970 0.23476 0.23548 0.23650 Eigenvalues --- 0.23739 0.24075 0.24372 0.24967 0.24971 Eigenvalues --- 0.24979 0.24992 0.24995 0.24998 0.24999 Eigenvalues --- 0.25000 0.25564 0.26437 0.26943 0.27503 Eigenvalues --- 0.33475 0.34410 0.34581 0.35091 0.35133 Eigenvalues --- 0.35277 0.35407 0.35522 0.35544 0.35661 Eigenvalues --- 0.35709 0.35769 0.35995 0.36026 0.36117 Eigenvalues --- 0.38504 0.40975 0.41448 0.41636 0.42164 Eigenvalues --- 0.42620 0.43260 0.43916 0.45149 0.45163 Eigenvalues --- 0.45918 0.46246 0.46415 0.46829 0.47820 Eigenvalues --- 0.47996 0.48614 0.50016 0.50347 0.51973 Eigenvalues --- 0.52750 0.53165 0.53890 0.54167 0.55209 Eigenvalues --- 0.58235 0.61718 1.30703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.02534325D-04. DidBck=T Rises=T En-DIIS coefs: 0.45624 0.54376 Iteration 1 RMS(Cart)= 0.05421566 RMS(Int)= 0.00143757 Iteration 2 RMS(Cart)= 0.00239392 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00001515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38484 -0.00061 0.00151 -0.00602 -0.00450 3.38034 R2 3.21592 -0.00073 0.00354 -0.01277 -0.00923 3.20670 R3 2.56577 0.00116 -0.00237 0.00884 0.00648 2.57224 R4 2.59922 0.00077 -0.00265 0.00952 0.00687 2.60609 R5 1.82396 -0.00048 0.00087 -0.00329 -0.00242 1.82154 R6 2.69090 -0.00073 0.00081 -0.00346 -0.00265 2.68825 R7 2.57781 -0.00013 -0.00044 0.00137 0.00093 2.57874 R8 2.49373 -0.00042 -0.00208 0.00671 0.00463 2.49837 R9 2.57584 -0.00103 -0.00046 0.00072 0.00026 2.57610 R10 2.49413 0.00021 -0.00023 0.00090 0.00068 2.49481 R11 2.55695 0.00011 0.00155 -0.00510 -0.00356 2.55339 R12 2.73658 0.00045 -0.00159 0.00581 0.00422 2.74081 R13 2.53435 0.00063 -0.00058 0.00241 0.00183 2.53618 R14 2.54022 -0.00048 0.00099 -0.00367 -0.00268 2.53754 R15 2.18405 0.00004 -0.00016 0.00055 0.00039 2.18444 R16 2.03965 -0.00015 0.00052 -0.00192 -0.00140 2.03826 R17 2.03751 -0.00006 0.00071 -0.00246 -0.00175 2.03576 R18 2.94632 0.00042 -0.00124 0.00481 0.00357 2.94988 R19 2.05358 -0.00071 -0.00014 -0.00036 -0.00050 2.05308 R20 2.06257 -0.00007 0.00054 -0.00189 -0.00135 2.06122 R21 2.97827 0.00035 -0.00029 0.00155 0.00126 2.97953 R22 2.80072 -0.00070 -0.00002 -0.00077 -0.00080 2.79992 R23 2.64554 0.00079 0.00079 -0.00196 -0.00116 2.64438 R24 2.63992 -0.00021 -0.00033 0.00091 0.00060 2.64052 R25 2.62034 -0.00030 0.00040 -0.00161 -0.00123 2.61911 R26 2.04352 -0.00019 0.00088 -0.00319 -0.00231 2.04121 R27 2.63948 -0.00071 -0.00014 -0.00015 -0.00031 2.63917 R28 2.59864 0.00100 -0.00235 0.00874 0.00639 2.60503 R29 2.05274 -0.00000 0.00079 -0.00266 -0.00187 2.05087 R30 2.57170 0.00048 -0.00077 0.00298 0.00222 2.57392 R31 2.61573 -0.00003 0.00091 -0.00308 -0.00217 2.61356 R32 2.04627 0.00066 0.00013 0.00034 0.00047 2.04674 R33 2.64463 0.00067 -0.00167 0.00621 0.00453 2.64916 R34 2.03904 -0.00002 0.00073 -0.00246 -0.00174 2.03730 R35 2.78830 0.00008 -0.00001 0.00013 0.00012 2.78842 R36 2.65145 0.00006 -0.00015 0.00054 0.00040 2.65185 R37 2.65253 -0.00020 -0.00043 0.00125 0.00083 2.65336 R38 2.62042 0.00021 0.00027 -0.00073 -0.00046 2.61996 R39 2.04635 -0.00008 0.00124 -0.00424 -0.00301 2.04335 R40 2.65056 -0.00015 -0.00019 0.00052 0.00032 2.65088 R41 2.04584 -0.00003 0.00113 -0.00383 -0.00270 2.04314 R42 2.65104 -0.00003 -0.00018 0.00058 0.00040 2.65144 R43 2.70195 0.00015 0.00031 -0.00087 -0.00056 2.70139 R44 2.61984 0.00019 0.00048 -0.00146 -0.00098 2.61887 R45 2.04618 -0.00005 0.00105 -0.00358 -0.00253 2.04365 R46 2.04414 0.00003 0.00091 -0.00300 -0.00210 2.04204 A1 1.54897 0.00028 -0.00031 0.00145 0.00116 1.55013 A2 1.91289 0.00056 0.00227 -0.00614 -0.00387 1.90902 A3 1.79758 -0.00113 -0.00282 0.00750 0.00468 1.80226 A4 1.79374 -0.00099 -0.00281 0.00766 0.00485 1.79859 A5 1.90630 0.00047 0.00018 0.00010 0.00028 1.90657 A6 2.11240 0.00015 -0.00126 0.00451 0.00325 2.11565 A7 2.26436 -0.00062 0.00105 -0.00451 -0.00347 2.26089 A8 1.96899 0.00009 0.00121 -0.00381 -0.00260 1.96639 A9 2.00213 0.00123 0.00391 -0.01082 -0.00691 1.99522 A10 2.15469 -0.00060 -0.00204 0.00573 0.00369 2.15838 A11 2.12634 -0.00062 -0.00187 0.00509 0.00322 2.12957 A12 1.92502 0.00042 0.00154 -0.00444 -0.00290 1.92213 A13 2.21377 -0.00034 -0.00170 0.00499 0.00329 2.21705 A14 2.14439 -0.00008 0.00016 -0.00055 -0.00040 2.14400 A15 1.97592 -0.00035 0.00083 -0.00363 -0.00280 1.97312 A16 1.87596 0.00016 -0.00030 0.00242 0.00212 1.87808 A17 1.90423 -0.00014 0.00038 -0.00337 -0.00299 1.90124 A18 1.92261 0.00037 0.00043 0.00071 0.00115 1.92376 A19 1.87750 -0.00007 -0.00035 -0.00017 -0.00054 1.87696 A20 1.90698 0.00004 -0.00106 0.00427 0.00320 1.91019 A21 1.82864 -0.00173 -0.00134 0.00219 0.00083 1.82947 A22 1.94789 0.00096 -0.00122 0.00800 0.00679 1.95468 A23 1.94584 0.00121 -0.00232 0.01024 0.00794 1.95379 A24 1.93848 0.00201 0.00010 0.00460 0.00463 1.94311 A25 1.93634 0.00043 0.00296 -0.01033 -0.00737 1.92896 A26 1.86815 -0.00272 0.00176 -0.01411 -0.01235 1.85580 A27 2.09504 0.00199 0.00090 0.00053 0.00137 2.09641 A28 2.12806 -0.00146 -0.00165 0.00334 0.00162 2.12968 A29 2.05883 -0.00051 0.00066 -0.00287 -0.00224 2.05658 A30 2.08349 -0.00002 0.00161 -0.00556 -0.00396 2.07953 A31 2.13569 0.00076 0.00074 -0.00059 0.00015 2.13584 A32 2.06229 -0.00076 -0.00275 0.00714 0.00439 2.06668 A33 2.06279 -0.00012 0.00132 -0.00465 -0.00332 2.05947 A34 2.08791 -0.00020 0.00000 -0.00038 -0.00037 2.08754 A35 2.13130 0.00032 -0.00145 0.00536 0.00388 2.13518 A36 2.04163 0.00046 -0.00242 0.00899 0.00656 2.04819 A37 2.08592 -0.00030 0.00134 -0.00529 -0.00395 2.08197 A38 2.15381 -0.00018 0.00081 -0.00318 -0.00237 2.15145 A39 2.13241 -0.00120 0.00654 -0.02378 -0.01721 2.11520 A40 2.06675 -0.00069 0.00192 -0.00730 -0.00546 2.06129 A41 2.10031 -0.00022 0.00305 -0.01030 -0.00732 2.09298 A42 2.11480 0.00097 -0.00497 0.01857 0.01358 2.12839 A43 2.24161 0.00071 -0.00087 0.00427 0.00339 2.24500 A44 2.04180 -0.00084 0.00073 -0.00438 -0.00365 2.03815 A45 1.99978 0.00013 0.00014 0.00011 0.00025 2.00003 A46 1.95815 -0.00016 -0.00066 0.00196 0.00131 1.95946 A47 2.19525 -0.00002 -0.00074 0.00239 0.00165 2.19689 A48 2.12884 0.00018 0.00140 -0.00443 -0.00303 2.12580 A49 1.95113 0.00001 -0.00016 0.00052 0.00036 1.95149 A50 2.09733 0.00002 0.00005 -0.00002 0.00002 2.09735 A51 2.23456 -0.00003 0.00014 -0.00048 -0.00034 2.23422 A52 1.99737 -0.00022 -0.00006 -0.00020 -0.00025 1.99712 A53 2.09827 0.00021 -0.00133 0.00479 0.00346 2.10172 A54 2.18749 0.00001 0.00135 -0.00453 -0.00318 2.18431 A55 2.12091 0.00011 0.00201 -0.00654 -0.00453 2.11638 A56 2.08808 -0.00014 -0.00070 0.00212 0.00141 2.08950 A57 2.07419 0.00003 -0.00131 0.00443 0.00312 2.07731 A58 2.10892 -0.00002 0.00075 -0.00254 -0.00179 2.10713 A59 2.10585 0.00002 -0.00043 0.00146 0.00103 2.10688 A60 2.06837 0.00001 -0.00033 0.00110 0.00077 2.06914 A61 2.09225 -0.00005 0.00088 -0.00304 -0.00215 2.09009 A62 2.09892 0.00007 0.00014 -0.00033 -0.00019 2.09873 A63 2.09202 -0.00002 -0.00103 0.00337 0.00234 2.09436 A64 2.08994 0.00007 -0.00193 0.00658 0.00465 2.09459 A65 2.09508 -0.00001 0.00083 -0.00282 -0.00198 2.09309 A66 2.09817 -0.00006 0.00109 -0.00376 -0.00267 2.09550 A67 2.09372 -0.00003 0.00129 -0.00437 -0.00309 2.09064 A68 2.09121 -0.00002 -0.00109 0.00360 0.00251 2.09372 A69 2.09825 0.00005 -0.00019 0.00077 0.00058 2.09883 A70 2.10734 0.00000 0.00031 -0.00105 -0.00074 2.10660 A71 2.08000 -0.00000 -0.00107 0.00358 0.00251 2.08251 A72 2.09585 -0.00000 0.00076 -0.00254 -0.00178 2.09407 A73 3.14109 -0.00006 -0.00061 0.00047 -0.00014 3.14096 A74 3.14157 -0.00002 -0.00019 0.00025 0.00006 3.14163 D1 -0.01434 0.00028 0.00418 -0.00597 -0.00179 -0.01613 D2 3.08093 0.00020 0.00440 -0.00812 -0.00372 3.07721 D3 0.00655 -0.00031 -0.00460 0.00674 0.00214 0.00869 D4 3.13026 -0.00008 -0.00311 0.00770 0.00459 3.13485 D5 -2.83582 -0.00075 0.00474 -0.02228 -0.01754 -2.85336 D6 -0.73647 0.00112 0.00339 -0.01112 -0.00776 -0.74423 D7 1.35168 -0.00086 0.00323 -0.01668 -0.01343 1.33825 D8 0.00222 0.00007 0.00074 -0.00124 -0.00050 0.00172 D9 3.13703 0.00002 0.00043 -0.00102 -0.00059 3.13644 D10 -0.00293 -0.00006 -0.00075 0.00149 0.00074 -0.00219 D11 3.13830 -0.00002 -0.00217 0.00676 0.00460 -3.14029 D12 -0.00128 0.00001 -0.00009 0.00051 0.00042 -0.00086 D13 -3.12670 -0.00002 0.00145 -0.00524 -0.00381 -3.13051 D14 -0.00059 -0.00005 -0.00041 0.00046 0.00005 -0.00054 D15 -3.13553 -0.00000 -0.00010 0.00024 0.00014 -3.13539 D16 0.00279 0.00004 0.00057 -0.00134 -0.00077 0.00202 D17 -3.13845 -0.00000 0.00192 -0.00637 -0.00444 3.14029 D18 3.12636 0.00007 -0.00118 0.00518 0.00400 3.13036 D19 -0.01488 0.00004 0.00018 0.00016 0.00033 -0.01455 D20 1.77587 0.00030 0.00061 0.00165 0.00226 1.77813 D21 -0.35141 -0.00006 -0.00026 0.00137 0.00111 -0.35029 D22 -2.41731 -0.00011 0.00097 -0.00323 -0.00226 -2.41958 D23 -1.34586 0.00026 0.00252 -0.00549 -0.00298 -1.34884 D24 2.81005 -0.00010 0.00165 -0.00577 -0.00412 2.80593 D25 0.74414 -0.00016 0.00287 -0.01038 -0.00750 0.73664 D26 0.01851 -0.00018 -0.00257 0.00344 0.00088 0.01939 D27 -3.07878 -0.00009 -0.00272 0.00530 0.00258 -3.07620 D28 -0.01379 -0.00006 -0.00102 0.00182 0.00080 -0.01298 D29 3.13902 0.00004 0.00136 -0.00302 -0.00166 3.13737 D30 1.13918 -0.00013 -0.00124 -0.00835 -0.00959 1.12959 D31 -0.96642 -0.00130 0.00098 -0.02172 -0.02075 -0.98718 D32 -3.04200 0.00051 -0.00325 -0.00029 -0.00352 -3.04553 D33 -3.04307 0.00010 -0.00074 -0.00720 -0.00795 -3.05102 D34 1.13452 -0.00107 0.00147 -0.02057 -0.01911 1.11541 D35 -0.94106 0.00074 -0.00276 0.00086 -0.00189 -0.94295 D36 -0.96606 0.00032 -0.00199 -0.00176 -0.00375 -0.96981 D37 -3.07166 -0.00086 0.00022 -0.01512 -0.01491 -3.08657 D38 1.13595 0.00095 -0.00400 0.00631 0.00231 1.13826 D39 0.01750 -0.00077 -0.05257 -0.01787 -0.07044 -0.05294 D40 -3.06911 -0.00131 -0.05068 -0.03968 -0.09039 3.12369 D41 2.05112 -0.00105 -0.05494 -0.00720 -0.06211 1.98901 D42 -1.03549 -0.00158 -0.05305 -0.02901 -0.08205 -1.11754 D43 -2.11597 -0.00106 -0.05011 -0.02610 -0.07620 -2.19217 D44 1.08061 -0.00159 -0.04822 -0.04792 -0.09615 0.98446 D45 0.12603 -0.00062 0.00718 -0.03034 -0.02317 0.10286 D46 -3.01345 -0.00052 0.00732 -0.02825 -0.02093 -3.03438 D47 -1.90495 0.00051 0.00843 -0.03293 -0.02446 -1.92941 D48 1.23876 0.00060 0.00858 -0.03084 -0.02222 1.21653 D49 2.26078 -0.00049 0.00541 -0.02349 -0.01812 2.24265 D50 -0.87870 -0.00039 0.00556 -0.02140 -0.01589 -0.89458 D51 -3.11432 -0.00001 0.00182 -0.00934 -0.00754 -3.12186 D52 -0.03682 -0.00020 -0.00511 0.00947 0.00435 -0.03247 D53 -0.02555 0.00047 -0.00007 0.01181 0.01169 -0.01386 D54 3.05194 0.00028 -0.00700 0.03062 0.02358 3.07553 D55 0.07135 -0.00099 -0.00136 -0.01029 -0.01168 0.05967 D56 -3.12536 0.00022 -0.00122 0.00971 0.00846 -3.11690 D57 -3.01636 -0.00159 0.00049 -0.03177 -0.03129 -3.04765 D58 0.07012 -0.00038 0.00062 -0.01176 -0.01116 0.05897 D59 -3.14067 -0.00012 0.00237 -0.01100 -0.00863 3.13388 D60 -0.05167 -0.00019 -0.00034 -0.00389 -0.00425 -0.05592 D61 0.06232 0.00001 0.00886 -0.02876 -0.01991 0.04241 D62 -3.13186 -0.00006 0.00615 -0.02165 -0.01553 3.13579 D63 -3.11173 -0.00022 -0.00291 0.00408 0.00116 -3.11057 D64 0.09252 0.00003 0.00156 -0.00466 -0.00311 0.08941 D65 0.08319 -0.00015 -0.00020 -0.00300 -0.00321 0.07999 D66 -2.99574 0.00010 0.00427 -0.01175 -0.00748 -3.00322 D67 -0.03806 0.00024 0.00086 0.00297 0.00382 -0.03423 D68 3.03822 -0.00002 -0.00378 0.01202 0.00824 3.04646 D69 3.04720 0.00123 -0.00104 0.02517 0.02409 3.07129 D70 -0.03823 0.00001 -0.00114 0.00466 0.00352 -0.03470 D71 0.04951 0.00022 0.00272 -0.00472 -0.00201 0.04750 D72 3.14054 0.00011 0.00290 -0.00689 -0.00399 3.13655 D73 -3.09416 0.00012 0.00257 -0.00678 -0.00421 -3.09837 D74 -0.00313 0.00002 0.00275 -0.00894 -0.00619 -0.00932 D75 0.00241 0.00029 0.00429 -0.00645 -0.00216 0.00024 D76 3.13212 0.00018 0.00174 -0.00125 0.00048 3.13260 D77 -3.11956 0.00004 0.00266 -0.00751 -0.00485 -3.12441 D78 0.01015 -0.00007 0.00010 -0.00231 -0.00220 0.00795 D79 -3.00677 -0.00008 -0.00033 -0.00121 -0.00154 -3.00831 D80 0.13377 -0.00008 -0.00016 -0.00170 -0.00186 0.13190 D81 0.14734 0.00003 0.00235 -0.00665 -0.00431 0.14303 D82 -2.99531 0.00004 0.00251 -0.00715 -0.00463 -2.99994 D83 -3.13880 -0.00000 0.00071 -0.00238 -0.00167 -3.14047 D84 0.01338 -0.00001 0.00156 -0.00524 -0.00368 0.00970 D85 0.00384 -0.00001 0.00054 -0.00189 -0.00135 0.00249 D86 -3.12717 -0.00001 0.00139 -0.00475 -0.00336 -3.13052 D87 3.13814 -0.00000 -0.00095 0.00301 0.00206 3.14020 D88 -0.00192 0.00000 -0.00101 0.00334 0.00234 0.00041 D89 -0.00448 -0.00000 -0.00079 0.00252 0.00174 -0.00274 D90 3.13865 0.00001 -0.00084 0.00286 0.00201 3.14066 D91 -0.00078 0.00001 0.00010 -0.00018 -0.00008 -0.00086 D92 -3.13894 0.00000 0.00011 -0.00030 -0.00019 -3.13913 D93 3.13045 0.00001 -0.00073 0.00262 0.00189 3.13234 D94 -0.00771 0.00001 -0.00072 0.00250 0.00178 -0.00594 D95 -0.00171 -0.00000 -0.00051 0.00166 0.00114 -0.00056 D96 3.14113 0.00000 -0.00019 0.00068 0.00048 -3.14157 D97 3.13647 0.00000 -0.00052 0.00177 0.00125 3.13772 D98 -0.00388 0.00001 -0.00020 0.00079 0.00059 -0.00329 D99 0.00107 -0.00001 0.00027 -0.00103 -0.00075 0.00032 D100 -3.14100 0.00000 0.00055 -0.00178 -0.00123 3.14095 D101 3.14142 -0.00001 -0.00005 -0.00005 -0.00010 3.14132 D102 -0.00065 -0.00000 0.00023 -0.00080 -0.00057 -0.00123 D103 0.00206 0.00001 0.00038 -0.00109 -0.00070 0.00135 D104 -3.14108 0.00000 0.00044 -0.00142 -0.00097 3.14113 D105 -3.13905 0.00000 0.00011 -0.00033 -0.00022 -3.13928 D106 0.00100 -0.00001 0.00017 -0.00066 -0.00050 0.00050 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.339132 0.001800 NO RMS Displacement 0.054895 0.001200 NO Predicted change in Energy=-4.727592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.062454 5.324932 7.710052 2 9 0 -0.341341 7.464328 1.368939 3 9 0 2.873818 10.187730 4.847134 4 8 0 2.670699 5.908970 5.005903 5 1 0 1.729482 5.725931 4.907210 6 7 0 5.308862 6.048963 1.672199 7 7 0 4.983022 8.110094 2.529151 8 7 0 4.778004 7.160129 3.485121 9 7 0 1.848370 7.714711 8.741389 10 7 0 0.017820 9.158326 15.994608 11 6 0 5.297598 7.397436 1.463282 12 6 0 4.977547 5.936806 2.947166 13 6 0 4.391539 7.523292 4.835060 14 6 0 2.869783 7.313488 5.112545 15 6 0 1.983379 8.115308 4.084267 16 6 0 1.178845 7.430158 3.166958 17 6 0 0.425797 8.154649 2.256492 18 6 0 0.388330 9.550725 2.261221 19 6 0 1.211694 10.203417 3.153626 20 6 0 1.999014 9.511186 4.023193 21 6 0 2.511904 7.822929 6.457050 22 6 0 2.140696 7.107342 7.580849 23 6 0 1.660789 5.496616 9.349776 24 6 0 1.589824 6.843971 9.730375 25 6 0 1.253145 7.328071 11.083000 26 6 0 1.135365 6.442342 12.165059 27 6 0 0.817227 6.909039 13.431215 28 6 0 0.611285 8.281445 13.635894 29 6 0 0.728092 9.176493 12.561703 30 6 0 1.046788 8.699858 11.300030 31 6 0 0.283121 8.766654 14.939886 32 1 0 5.530001 7.857678 0.515895 33 1 0 4.874147 5.025865 3.512874 34 1 0 1.157180 6.351761 3.109126 35 1 0 -0.314605 10.065163 1.613872 36 1 0 2.535583 8.897052 6.594091 37 1 0 1.481104 4.624633 9.957763 38 1 0 1.298538 5.381870 12.031018 39 1 0 0.730694 6.219948 14.259844 40 1 0 0.568568 10.234293 12.720295 41 1 0 1.137133 9.386314 10.470382 42 1 0 4.660445 8.565224 4.984801 43 1 0 4.943260 6.900859 5.540690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110904 0.000000 3 F 5.701001 5.463699 0.000000 4 O 2.832576 4.971823 4.286520 0.000000 5 H 2.850893 4.453055 4.606600 0.963915 0.000000 6 N 6.893406 5.832668 5.756653 4.253597 4.835453 7 N 6.567235 5.487435 3.760101 4.040555 4.682406 8 N 5.347168 5.547833 3.827189 2.884253 3.656877 9 N 2.611615 7.694839 4.725736 4.229750 4.320915 10 N 9.354641 14.727825 11.553466 11.762131 11.732072 11 C 7.333728 5.640125 5.011078 4.654706 5.233166 12 C 5.617583 5.754536 5.109394 3.092041 3.799496 13 C 4.303835 5.866653 3.066407 2.365695 3.212827 14 C 3.369447 4.934436 2.886473 1.422560 1.965397 15 C 4.575890 3.633332 2.381130 2.487921 2.539847 16 C 5.084529 2.354783 3.646934 2.814491 2.497212 17 C 6.358243 1.361173 4.103371 4.200228 3.824209 18 C 7.095758 2.383619 3.642853 5.099497 4.840352 19 C 6.729370 3.619342 2.372946 4.899173 4.836429 20 C 5.578680 4.088025 1.379084 3.793789 3.896446 21 C 2.830548 5.844525 2.883591 2.407131 2.722423 22 C 1.788798 6.698938 4.183235 2.889177 3.037390 23 C 1.696911 8.460152 6.614512 4.478749 4.449010 24 C 2.571491 8.603944 6.056022 4.935905 4.953023 25 C 4.005537 9.844995 7.049131 6.399564 6.397978 26 C 4.685636 10.944465 8.402510 7.341338 7.317280 27 C 6.065615 12.130504 9.416253 8.684548 8.653936 28 C 6.779562 12.330992 9.273364 9.184039 9.163565 29 C 6.336684 11.373353 8.071017 8.458165 8.455792 30 C 5.030869 10.103465 6.869619 7.074050 7.083676 31 C 8.202559 13.647587 10.516407 10.609002 10.582653 32 H 8.378220 5.946012 5.589641 5.668619 6.186432 33 H 5.060766 6.143604 5.694420 2.804316 3.510439 34 H 4.800252 2.551787 4.547766 2.466691 1.988040 35 H 8.079827 2.612480 4.542582 6.139369 5.818359 36 H 3.772169 6.134460 2.198207 3.386625 3.681219 37 H 2.424993 9.227842 7.681551 5.252197 5.175194 38 H 4.388344 10.986618 8.785556 7.177250 7.145119 39 H 6.743472 12.995121 10.437212 9.460220 9.418778 40 H 7.171893 11.719809 8.203841 9.090612 9.094907 41 H 4.997046 9.418927 5.939635 6.656146 6.685669 42 H 4.967498 6.269313 2.417336 3.318919 4.081439 43 H 3.935571 6.756331 3.945521 2.536607 3.479960 6 7 8 9 10 6 N 0.000000 7 N 2.255837 0.000000 8 N 2.191618 1.363211 0.000000 9 N 8.045071 6.969524 6.043068 0.000000 10 N 15.581870 14.389947 13.532901 7.618670 0.000000 11 C 1.364608 1.320195 2.100982 8.060315 15.560727 12 C 1.322078 2.213131 1.351197 6.820976 14.325251 13 C 3.608160 2.451817 1.450372 4.665164 12.097035 14 C 4.402739 3.431368 2.512635 3.791144 11.399843 15 C 4.598553 3.378797 3.013515 4.676269 12.116416 16 C 4.604242 3.916743 3.623271 5.621700 12.995505 17 C 5.349732 4.565592 4.630368 6.653657 13.780771 18 C 6.068025 4.822697 5.146079 6.891679 13.743987 19 C 6.020042 4.358312 4.700006 6.149968 12.938639 20 C 5.335659 3.619327 3.679644 5.050880 12.139375 21 C 5.819341 4.649438 3.795639 2.381217 9.948304 22 C 6.787458 5.882515 4.871670 1.342090 8.916529 23 C 8.518140 8.024240 6.846787 2.307654 7.762813 24 C 8.910527 8.060675 7.019092 1.342806 6.860616 25 C 10.327058 9.364394 8.377386 2.446820 5.385142 26 C 11.299245 10.508881 9.440623 3.721400 4.826068 27 C 12.617011 11.732493 10.708669 4.868966 3.502761 28 C 13.045352 11.937386 11.029827 5.080132 2.585470 29 C 12.220729 10.949600 10.141591 4.241065 3.505660 30 C 10.857608 9.631723 8.795769 2.856518 4.827839 31 C 14.445603 13.287080 12.409535 6.479040 1.155954 32 H 2.158099 2.101452 3.141397 9.012968 16.482305 33 H 2.150300 3.239141 2.136609 6.612305 14.016234 34 H 4.403738 4.250315 3.728968 5.835903 13.236714 35 H 6.910619 5.720567 6.154305 7.810543 14.413134 36 H 6.326746 4.809678 4.208450 2.545796 9.735354 37 H 9.237479 8.921667 7.693724 3.341113 7.690193 38 H 11.128021 10.550077 9.396875 4.070151 5.622447 39 H 13.395435 12.619989 11.548131 5.825536 3.485924 40 H 12.729800 11.307477 10.604635 4.880357 3.490294 41 H 10.293166 8.915310 8.185702 2.507894 5.641091 42 H 4.210149 2.518217 2.058435 4.768971 11.963343 43 H 3.978017 3.245489 2.078436 4.526054 11.774571 11 12 13 14 15 11 C 0.000000 12 C 2.106605 0.000000 13 C 3.493661 2.534657 0.000000 14 C 4.383886 3.320661 1.561011 0.000000 15 C 4.285901 3.873488 2.591024 1.576701 0.000000 16 C 4.457321 4.087609 3.621138 2.580347 1.399343 17 C 4.993696 5.110214 4.772288 3.851969 2.401744 18 C 5.419804 5.881483 5.173086 4.392368 2.815689 19 C 5.236927 5.694580 4.485722 3.865012 2.412838 20 C 4.679929 4.775530 3.214814 2.602845 1.397301 21 C 5.734008 4.685738 2.500732 1.481655 2.448454 22 C 6.890196 5.557777 3.574725 2.581973 3.642366 23 C 8.890235 7.224131 5.652174 4.766216 5.889584 24 C 9.077375 7.636199 5.681126 4.814883 5.800838 25 C 10.435582 9.055307 6.994596 6.185472 7.080625 26 C 11.522344 9.999374 8.093207 7.314715 8.295610 27 C 12.788419 11.321165 9.329892 8.577694 9.496338 28 C 13.073464 11.781786 9.608319 8.870469 9.651105 29 C 12.133440 10.999671 8.709473 7.971674 8.635322 30 C 10.794781 9.636164 7.373432 6.597750 7.299736 31 C 14.444327 13.186016 10.978732 10.265435 11.007252 32 H 1.078599 3.147385 4.479185 5.338735 5.037676 33 H 3.162987 1.077279 2.866745 3.436515 4.269389 34 H 4.576604 3.846248 3.848690 2.805640 2.177981 35 H 6.215808 6.843090 6.243793 5.472911 3.896860 36 H 6.016874 5.293987 2.902753 2.194161 2.686126 37 H 9.716495 7.943260 6.566197 5.712662 6.850916 38 H 11.477458 9.816284 8.119985 7.352906 8.431581 39 H 13.638002 12.086878 10.194461 9.457516 10.426120 40 H 12.535223 11.550824 9.172871 8.467854 9.004042 41 H 10.118941 9.123961 6.768963 6.000425 6.566130 42 H 3.764411 3.340822 1.086441 2.188522 2.860081 43 H 4.122790 2.767118 1.090749 2.157053 3.515245 16 17 18 19 20 16 C 0.000000 17 C 1.385972 0.000000 18 C 2.437639 1.396587 0.000000 19 C 2.773486 2.370641 1.378522 0.000000 20 C 2.395098 2.726983 2.387554 1.362058 0.000000 21 C 3.571557 4.701763 5.009974 4.274328 3.006149 22 C 4.528995 5.690915 6.110594 5.481699 4.295981 23 C 6.496005 7.674961 8.264537 7.794096 6.678597 24 C 6.602345 7.676703 8.034822 7.394761 6.312955 25 C 7.917048 8.903650 9.138484 8.434708 7.427192 26 C 9.052264 10.080436 10.407023 9.765113 8.743779 27 C 10.283837 11.250742 11.486132 10.799878 9.832531 28 C 10.518813 11.381620 11.447444 10.673913 9.789896 29 C 9.566300 10.360161 10.312877 9.476305 8.639063 30 C 8.232645 9.081215 9.102616 8.285637 7.383586 31 C 11.882356 12.698953 12.703322 11.909764 11.075776 32 H 5.113069 5.400997 5.687650 5.577445 5.244340 33 H 4.422164 5.581720 6.493347 6.352139 5.352095 34 H 1.080164 2.124220 3.397565 3.852299 3.395021 35 H 3.403781 2.147375 1.085276 2.172452 3.385934 36 H 3.967084 4.880280 4.879729 3.911019 2.697144 37 H 7.353731 8.537228 9.203114 8.802936 7.704917 38 H 9.098427 10.197615 10.660993 10.102621 9.036990 39 H 11.167702 12.162093 12.457056 11.808788 10.827276 40 H 9.975061 10.669418 10.482938 9.588312 8.843565 41 H 7.560972 8.336126 8.244882 7.362618 6.505742 42 H 4.088333 5.054155 5.161402 4.234473 2.983747 43 H 4.481694 5.724109 6.206779 5.525355 4.217249 21 22 23 24 25 21 C 0.000000 22 C 1.383034 0.000000 23 C 3.808410 2.440052 0.000000 24 C 3.538820 2.234567 1.401876 0.000000 25 C 4.819623 3.619604 2.554303 1.475568 0.000000 26 C 6.031770 4.740031 3.016005 2.509088 1.403296 27 C 7.235061 6.001473 4.400532 3.781185 2.424815 28 C 7.440322 6.354619 5.218001 4.275155 2.799674 29 C 6.502378 5.575459 4.972715 3.768244 2.424646 30 C 5.135176 4.191068 3.800164 2.490587 1.404096 31 C 8.821372 7.769127 6.621212 5.704664 4.229189 32 H 6.663891 7.871719 9.928890 10.072698 11.412085 33 H 4.698077 5.324727 6.679573 7.262892 8.701644 34 H 3.899770 4.640529 6.319067 6.653600 8.033994 35 H 6.039300 7.098029 9.198805 8.937592 9.980676 36 H 1.083089 2.081511 4.463409 3.865990 4.925104 37 H 4.852487 3.499804 1.078095 2.233604 2.937124 38 H 6.204849 4.846699 2.708035 2.741450 2.165294 39 H 8.162466 6.883644 5.049461 4.652268 3.404884 40 H 6.987093 6.217983 5.915989 4.634314 3.405218 41 H 4.521173 3.814480 4.081632 2.686270 2.150610 42 H 2.708273 3.900515 6.121053 5.908629 7.094242 43 H 2.757067 3.472642 5.220694 5.366771 6.672080 26 27 28 29 30 26 C 0.000000 27 C 1.386423 0.000000 28 C 2.412533 1.402784 0.000000 29 C 2.792630 2.430092 1.403083 0.000000 30 C 2.419194 2.793149 2.412673 1.385845 0.000000 31 C 3.718658 2.451957 1.429516 2.453920 3.719704 32 H 12.530723 13.780989 14.018121 13.034535 11.709229 33 H 9.531274 10.880185 11.456278 10.784192 9.422669 34 H 9.056412 10.342710 10.716087 9.874940 8.521541 35 H 11.249657 12.283801 12.188844 11.033220 9.876189 36 H 6.246750 7.324698 7.325905 6.241595 4.939763 37 H 2.880235 4.210001 5.259040 5.297826 4.312513 38 H 1.081292 2.127077 3.384594 3.873784 3.406871 39 H 2.145074 1.081185 2.157161 3.409524 3.874322 40 H 3.874073 3.409480 2.157258 1.081453 2.144840 41 H 3.396896 3.873727 3.393776 2.141252 1.080601 42 H 8.275803 9.426302 9.556026 8.558416 7.277277 43 H 7.654578 8.904190 9.284629 8.499457 7.182541 31 32 33 34 35 31 C 0.000000 32 H 15.375549 0.000000 33 H 12.870416 4.175068 0.000000 34 H 12.106303 5.302282 3.966971 0.000000 35 H 13.402465 6.343341 7.478227 4.265125 0.000000 36 H 8.645397 6.855021 5.472555 4.530285 5.855821 37 H 6.588858 10.770098 7.294540 7.070483 10.121485 38 H 4.577046 12.515310 9.245025 8.975569 11.534834 39 H 2.673666 14.649630 11.579784 11.159650 13.258919 40 H 2.676197 13.386990 11.421135 10.382441 11.142765 41 H 4.592361 10.987531 9.021403 7.962224 9.000342 42 H 10.876822 4.607372 3.839180 4.548674 6.193876 43 H 10.655654 5.148625 2.762683 4.533036 7.285456 36 37 38 39 40 36 H 0.000000 37 H 5.538932 0.000000 38 H 6.591431 2.214752 0.000000 39 H 8.317949 4.649306 2.447955 0.000000 40 H 6.571738 6.319224 4.955196 4.302495 0.000000 41 H 4.149780 4.801531 4.300838 4.954905 2.470717 42 H 2.686068 7.096958 8.431212 10.342615 8.908822 43 H 3.300204 6.056258 7.597084 9.707368 9.044138 41 42 43 41 H 0.000000 42 H 6.571112 0.000000 43 H 6.705666 1.777388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3075980 0.0579389 0.0547574 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.2107840978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.61D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.008639 -0.000776 0.001362 Rot= 1.000000 -0.000166 -0.000005 -0.000637 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3480 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3239 1001. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11151705 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001240583 0.000007232 -0.000687363 2 9 -0.000130511 0.000582102 0.000667873 3 9 0.001522336 0.000501696 -0.000450443 4 8 0.000176737 0.001907554 0.000299272 5 1 -0.001227392 -0.000833246 -0.000535562 6 7 0.000415963 -0.002344486 -0.000285131 7 7 -0.000496968 0.003001311 0.001380664 8 7 0.000326808 0.001794176 -0.001235209 9 7 -0.000450994 -0.000874440 0.000952533 10 7 0.000096662 -0.000166824 -0.000395277 11 6 -0.001491994 -0.003440368 0.005467139 12 6 0.001086809 0.001621659 -0.003815068 13 6 -0.000738629 0.000021071 -0.001428589 14 6 0.001408060 0.001150992 0.000155360 15 6 -0.000105056 0.000750687 0.000819720 16 6 -0.000188165 0.000412589 0.000233553 17 6 0.000063936 0.000499733 -0.001171481 18 6 0.000784772 -0.001570167 -0.000097791 19 6 -0.000333560 -0.000589201 -0.000294571 20 6 -0.000784313 -0.000816071 0.000351844 21 6 -0.000320996 -0.000870740 0.000702378 22 6 0.000162581 0.000463191 -0.001170521 23 6 -0.000895403 0.000569683 0.000339749 24 6 0.000428047 0.000338289 0.000455307 25 6 0.000109512 -0.000203879 -0.000351674 26 6 -0.000278338 0.001485881 -0.000060970 27 6 0.000094522 0.001129213 -0.000901955 28 6 -0.000167898 0.000093061 0.000582956 29 6 0.000095152 -0.001630918 0.000161475 30 6 0.000199783 -0.001118221 -0.000020694 31 6 -0.000221150 0.000348762 0.000960131 32 1 0.000003228 0.000078570 -0.000208303 33 1 -0.000104681 -0.000734529 -0.000244102 34 1 0.000230670 -0.000723532 -0.000599976 35 1 -0.000597348 0.000336540 -0.000267381 36 1 0.000080278 -0.000391555 0.000045134 37 1 -0.000294265 -0.000428178 0.000340459 38 1 0.000205300 -0.000860351 -0.000093763 39 1 -0.000129870 -0.000351434 0.000865442 40 1 -0.000141607 0.000735660 0.000330504 41 1 0.000181030 0.000275788 -0.000830969 42 1 -0.000020111 -0.000008447 -0.000144809 43 1 0.000206480 -0.000148850 0.000180105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467139 RMS 0.001014471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004053977 RMS 0.000756302 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.94D-05 DEPred=-4.73D-04 R= 2.10D-01 Trust test= 2.10D-01 RLast= 2.21D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00230 0.00766 0.00990 0.01074 0.01089 Eigenvalues --- 0.01355 0.01462 0.01503 0.01520 0.01611 Eigenvalues --- 0.01690 0.01691 0.01755 0.01774 0.01909 Eigenvalues --- 0.01975 0.02044 0.02055 0.02081 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02164 0.02181 Eigenvalues --- 0.02188 0.02192 0.02211 0.02222 0.02267 Eigenvalues --- 0.02285 0.02362 0.02414 0.02451 0.02482 Eigenvalues --- 0.02525 0.03166 0.04308 0.05413 0.06088 Eigenvalues --- 0.06916 0.07524 0.09502 0.12830 0.14273 Eigenvalues --- 0.15980 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16093 Eigenvalues --- 0.16349 0.17550 0.20406 0.22002 0.22059 Eigenvalues --- 0.22220 0.22972 0.23485 0.23645 0.23694 Eigenvalues --- 0.23726 0.24118 0.24809 0.24973 0.24981 Eigenvalues --- 0.24989 0.24996 0.24998 0.24999 0.25000 Eigenvalues --- 0.25565 0.26430 0.26853 0.27319 0.29798 Eigenvalues --- 0.33530 0.34467 0.34586 0.35091 0.35186 Eigenvalues --- 0.35280 0.35512 0.35541 0.35602 0.35706 Eigenvalues --- 0.35769 0.35858 0.35997 0.36069 0.36147 Eigenvalues --- 0.38511 0.40997 0.41427 0.41618 0.42185 Eigenvalues --- 0.42773 0.43002 0.43924 0.45152 0.45231 Eigenvalues --- 0.45854 0.46401 0.46497 0.46799 0.47657 Eigenvalues --- 0.48034 0.48532 0.49984 0.50814 0.51973 Eigenvalues --- 0.52723 0.53337 0.53901 0.54379 0.55239 Eigenvalues --- 0.59814 0.63576 1.30729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.98976205D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54205 0.28609 0.17186 Iteration 1 RMS(Cart)= 0.02173940 RMS(Int)= 0.00017449 Iteration 2 RMS(Cart)= 0.00030471 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38034 0.00006 0.00254 -0.00140 0.00114 3.38148 R2 3.20670 0.00129 0.00534 -0.00133 0.00402 3.21071 R3 2.57224 -0.00066 -0.00371 0.00154 -0.00217 2.57008 R4 2.60609 0.00094 -0.00398 0.00279 -0.00120 2.60489 R5 1.82154 0.00141 0.00138 0.00026 0.00164 1.82318 R6 2.68825 -0.00090 0.00147 -0.00179 -0.00033 2.68792 R7 2.57874 -0.00061 -0.00056 -0.00034 -0.00090 2.57784 R8 2.49837 -0.00337 -0.00278 -0.00102 -0.00380 2.49457 R9 2.57610 -0.00259 -0.00026 -0.00208 -0.00234 2.57375 R10 2.49481 0.00016 -0.00038 0.00031 -0.00007 2.49474 R11 2.55339 0.00184 0.00212 0.00048 0.00260 2.55599 R12 2.74081 -0.00105 -0.00244 0.00022 -0.00222 2.73859 R13 2.53618 0.00084 -0.00102 0.00124 0.00022 2.53640 R14 2.53754 -0.00002 0.00154 -0.00086 0.00069 2.53823 R15 2.18444 -0.00044 -0.00023 -0.00002 -0.00025 2.18418 R16 2.03826 0.00022 0.00080 -0.00019 0.00061 2.03887 R17 2.03576 0.00050 0.00102 0.00006 0.00109 2.03685 R18 2.94988 -0.00075 -0.00203 0.00007 -0.00196 2.94793 R19 2.05308 -0.00003 0.00019 -0.00045 -0.00026 2.05281 R20 2.06122 0.00031 0.00079 -0.00004 0.00075 2.06197 R21 2.97953 -0.00005 -0.00067 0.00045 -0.00022 2.97931 R22 2.79992 0.00062 0.00036 0.00021 0.00057 2.80049 R23 2.64438 0.00094 0.00078 0.00077 0.00156 2.64594 R24 2.64052 -0.00062 -0.00038 -0.00038 -0.00076 2.63976 R25 2.61911 0.00016 0.00069 -0.00031 0.00039 2.61950 R26 2.04121 0.00075 0.00134 0.00014 0.00147 2.04269 R27 2.63917 -0.00148 0.00010 -0.00161 -0.00152 2.63765 R28 2.60503 0.00000 -0.00367 0.00196 -0.00171 2.60331 R29 2.05087 0.00071 0.00110 0.00029 0.00140 2.05227 R30 2.57392 0.00032 -0.00126 0.00098 -0.00028 2.57364 R31 2.61356 0.00042 0.00128 -0.00025 0.00103 2.61459 R32 2.04674 -0.00038 -0.00018 -0.00004 -0.00022 2.04653 R33 2.64916 -0.00008 -0.00260 0.00132 -0.00129 2.64788 R34 2.03730 0.00059 0.00102 0.00017 0.00119 2.03850 R35 2.78842 0.00013 -0.00006 0.00021 0.00015 2.78857 R36 2.65185 -0.00006 -0.00023 0.00008 -0.00015 2.65170 R37 2.65336 -0.00082 -0.00051 -0.00056 -0.00107 2.65228 R38 2.61996 0.00072 0.00030 0.00054 0.00083 2.62079 R39 2.04335 0.00089 0.00177 0.00015 0.00192 2.04526 R40 2.65088 -0.00049 -0.00021 -0.00039 -0.00060 2.65028 R41 2.04314 0.00090 0.00159 0.00026 0.00186 2.04500 R42 2.65144 -0.00024 -0.00024 -0.00012 -0.00036 2.65108 R43 2.70139 0.00061 0.00035 0.00049 0.00084 2.70223 R44 2.61887 0.00088 0.00060 0.00052 0.00112 2.61998 R45 2.04365 0.00079 0.00149 0.00018 0.00167 2.04532 R46 2.04204 0.00083 0.00125 0.00037 0.00161 2.04365 A1 1.55013 0.00035 -0.00063 0.00111 0.00043 1.55056 A2 1.90902 0.00109 0.00249 0.00214 0.00463 1.91365 A3 1.80226 -0.00295 -0.00303 -0.00467 -0.00770 1.79456 A4 1.79859 -0.00335 -0.00311 -0.00464 -0.00775 1.79084 A5 1.90657 0.00098 -0.00007 0.00195 0.00188 1.90845 A6 2.11565 -0.00125 -0.00189 -0.00106 -0.00294 2.11270 A7 2.26089 0.00027 0.00192 -0.00088 0.00104 2.26193 A8 1.96639 0.00099 0.00157 0.00101 0.00255 1.96894 A9 1.99522 0.00405 0.00440 0.00576 0.01016 2.00538 A10 2.15838 -0.00204 -0.00233 -0.00285 -0.00518 2.15320 A11 2.12957 -0.00201 -0.00207 -0.00292 -0.00499 2.12458 A12 1.92213 0.00127 0.00181 0.00159 0.00341 1.92553 A13 2.21705 -0.00121 -0.00204 -0.00183 -0.00387 2.21319 A14 2.14400 -0.00006 0.00023 0.00023 0.00046 2.14446 A15 1.97312 0.00006 0.00155 -0.00096 0.00059 1.97371 A16 1.87808 -0.00015 -0.00107 0.00004 -0.00103 1.87705 A17 1.90124 0.00002 0.00149 -0.00099 0.00051 1.90174 A18 1.92376 -0.00004 -0.00039 0.00055 0.00016 1.92393 A19 1.87696 0.00008 0.00013 0.00014 0.00028 1.87724 A20 1.91019 0.00002 -0.00180 0.00127 -0.00054 1.90965 A21 1.82947 0.00084 -0.00081 -0.00031 -0.00111 1.82836 A22 1.95468 -0.00088 -0.00349 -0.00135 -0.00484 1.94984 A23 1.95379 -0.00101 -0.00437 -0.00033 -0.00471 1.94907 A24 1.94311 -0.00088 -0.00209 0.00191 -0.00015 1.94296 A25 1.92896 0.00022 0.00431 0.00061 0.00492 1.93388 A26 1.85580 0.00163 0.00621 -0.00045 0.00576 1.86155 A27 2.09641 -0.00118 -0.00034 -0.00058 -0.00092 2.09549 A28 2.12968 0.00141 -0.00126 0.00168 0.00043 2.13011 A29 2.05658 -0.00024 0.00124 -0.00118 0.00007 2.05666 A30 2.07953 0.00036 0.00232 -0.00042 0.00193 2.08146 A31 2.13584 0.00009 0.00017 0.00100 0.00118 2.13701 A32 2.06668 -0.00046 -0.00288 -0.00056 -0.00343 2.06325 A33 2.05947 0.00046 0.00194 -0.00023 0.00170 2.06117 A34 2.08754 -0.00026 0.00017 -0.00062 -0.00046 2.08708 A35 2.13518 -0.00021 -0.00224 0.00068 -0.00155 2.13363 A36 2.04819 -0.00002 -0.00377 0.00183 -0.00194 2.04625 A37 2.08197 0.00002 0.00223 -0.00117 0.00107 2.08303 A38 2.15145 -0.00001 0.00134 -0.00072 0.00062 2.15207 A39 2.11520 0.00071 0.00995 -0.00411 0.00583 2.12103 A40 2.06129 0.00045 0.00311 -0.00134 0.00176 2.06305 A41 2.09298 0.00013 0.00432 -0.00209 0.00222 2.09520 A42 2.12839 -0.00062 -0.00779 0.00324 -0.00456 2.12382 A43 2.24500 -0.00065 -0.00183 0.00018 -0.00166 2.24334 A44 2.03815 0.00039 0.00190 -0.00087 0.00103 2.03918 A45 2.00003 0.00026 -0.00007 0.00069 0.00062 2.00065 A46 1.95946 -0.00085 -0.00081 -0.00098 -0.00182 1.95764 A47 2.19689 -0.00012 -0.00099 0.00017 -0.00081 2.19609 A48 2.12580 0.00098 0.00183 0.00079 0.00264 2.12844 A49 1.95149 -0.00013 -0.00022 -0.00013 -0.00039 1.95110 A50 2.09735 0.00014 0.00000 0.00039 0.00040 2.09775 A51 2.23422 -0.00001 0.00020 -0.00011 0.00009 2.23431 A52 1.99712 -0.00036 0.00010 -0.00079 -0.00072 1.99640 A53 2.10172 -0.00045 -0.00200 0.00032 -0.00168 2.10004 A54 2.18431 0.00081 0.00188 0.00042 0.00231 2.18662 A55 2.11638 0.00140 0.00271 0.00108 0.00379 2.12017 A56 2.08950 -0.00077 -0.00087 -0.00089 -0.00176 2.08774 A57 2.07731 -0.00063 -0.00184 -0.00019 -0.00203 2.07528 A58 2.10713 0.00036 0.00106 0.00012 0.00118 2.10831 A59 2.10688 -0.00018 -0.00061 -0.00002 -0.00063 2.10625 A60 2.06914 -0.00018 -0.00046 -0.00010 -0.00056 2.06858 A61 2.09009 0.00039 0.00126 0.00005 0.00131 2.09140 A62 2.09873 0.00010 0.00013 0.00040 0.00053 2.09926 A63 2.09436 -0.00049 -0.00140 -0.00045 -0.00185 2.09252 A64 2.09459 -0.00092 -0.00274 -0.00023 -0.00297 2.09163 A65 2.09309 0.00041 0.00117 0.00014 0.00131 2.09440 A66 2.09550 0.00051 0.00157 0.00009 0.00166 2.09716 A67 2.09064 0.00063 0.00182 0.00021 0.00203 2.09267 A68 2.09372 -0.00054 -0.00149 -0.00042 -0.00192 2.09180 A69 2.09883 -0.00009 -0.00033 0.00021 -0.00011 2.09872 A70 2.10660 0.00017 0.00044 0.00005 0.00048 2.10708 A71 2.08251 -0.00043 -0.00149 -0.00029 -0.00178 2.08074 A72 2.09407 0.00026 0.00105 0.00024 0.00129 2.09536 A73 3.14096 -0.00004 -0.00013 -0.00139 -0.00152 3.13944 A74 3.14163 -0.00001 -0.00009 -0.00035 -0.00044 3.14119 D1 -0.01613 0.00047 0.00214 0.01393 0.01606 -0.00007 D2 3.07721 0.00047 0.00309 0.01332 0.01641 3.09362 D3 0.00869 -0.00049 -0.00244 -0.01479 -0.01724 -0.00855 D4 3.13485 -0.00022 -0.00308 -0.00498 -0.00807 3.12678 D5 -2.85336 0.00063 0.00953 0.00030 0.00983 -2.84353 D6 -0.74423 -0.00039 0.00462 0.00168 0.00631 -0.73792 D7 1.33825 0.00039 0.00717 -0.00006 0.00711 1.34537 D8 0.00172 0.00011 0.00046 0.00191 0.00237 0.00409 D9 3.13644 0.00006 0.00041 0.00087 0.00127 3.13771 D10 -0.00219 -0.00008 -0.00058 -0.00144 -0.00201 -0.00420 D11 -3.14029 -0.00016 -0.00279 -0.00130 -0.00409 3.13881 D12 -0.00086 0.00003 -0.00022 0.00054 0.00032 -0.00055 D13 -3.13051 0.00006 0.00220 -0.00008 0.00213 -3.12838 D14 -0.00054 -0.00008 -0.00015 -0.00154 -0.00169 -0.00224 D15 -3.13539 -0.00003 -0.00010 -0.00052 -0.00061 -3.13600 D16 0.00202 0.00004 0.00053 0.00062 0.00115 0.00317 D17 3.14029 0.00011 0.00264 0.00048 0.00312 -3.13978 D18 3.13036 -0.00001 -0.00220 0.00131 -0.00090 3.12946 D19 -0.01455 0.00006 -0.00010 0.00116 0.00107 -0.01348 D20 1.77813 -0.00014 -0.00084 -0.00067 -0.00150 1.77662 D21 -0.35029 -0.00003 -0.00059 -0.00078 -0.00137 -0.35166 D22 -2.41958 0.00002 0.00134 -0.00177 -0.00043 -2.42001 D23 -1.34884 -0.00010 0.00216 -0.00144 0.00072 -1.34812 D24 2.80593 0.00002 0.00241 -0.00156 0.00085 2.80678 D25 0.73664 0.00006 0.00434 -0.00255 0.00179 0.73843 D26 0.01939 -0.00029 -0.00121 -0.00906 -0.01028 0.00911 D27 -3.07620 -0.00027 -0.00204 -0.00847 -0.01051 -3.08671 D28 -0.01298 -0.00009 -0.00069 -0.00242 -0.00310 -0.01609 D29 3.13737 0.00010 0.00119 0.00303 0.00422 3.14158 D30 1.12959 -0.00002 0.00400 -0.00317 0.00082 1.13041 D31 -0.98718 0.00101 0.00981 -0.00240 0.00742 -0.97976 D32 -3.04553 -0.00060 0.00059 -0.00343 -0.00285 -3.04838 D33 -3.05102 -0.00019 0.00340 -0.00338 0.00002 -3.05099 D34 1.11541 0.00083 0.00922 -0.00261 0.00662 1.12202 D35 -0.94295 -0.00078 -0.00001 -0.00364 -0.00365 -0.94660 D36 -0.96981 -0.00014 0.00109 -0.00145 -0.00036 -0.97017 D37 -3.08657 0.00088 0.00690 -0.00067 0.00623 -3.08034 D38 1.13826 -0.00072 -0.00232 -0.00171 -0.00404 1.13422 D39 -0.05294 0.00010 0.01565 -0.00189 0.01376 -0.03919 D40 3.12369 0.00059 0.02538 0.00060 0.02599 -3.13351 D41 1.98901 0.00002 0.01108 -0.00191 0.00916 1.99817 D42 -1.11754 0.00050 0.02081 0.00058 0.02139 -1.09615 D43 -2.19217 0.00080 0.01906 -0.00036 0.01869 -2.17347 D44 0.98446 0.00128 0.02879 0.00213 0.03093 1.01539 D45 0.10286 0.00050 0.01288 -0.00399 0.00889 0.11175 D46 -3.03438 0.00053 0.01190 -0.00183 0.01007 -3.02431 D47 -1.92941 -0.00006 0.01387 -0.00378 0.01007 -1.91934 D48 1.21653 -0.00004 0.01289 -0.00163 0.01125 1.22778 D49 2.24265 -0.00012 0.01001 -0.00616 0.00387 2.24652 D50 -0.89458 -0.00009 0.00903 -0.00400 0.00504 -0.88954 D51 -3.12186 0.00019 0.00403 0.00285 0.00688 -3.11498 D52 -0.03247 0.00008 -0.00361 0.00346 -0.00014 -0.03261 D53 -0.01386 -0.00024 -0.00538 0.00052 -0.00483 -0.01870 D54 3.07553 -0.00035 -0.01301 0.00113 -0.01185 3.06367 D55 0.05967 0.00078 0.00492 0.00250 0.00743 0.06710 D56 -3.11690 -0.00038 -0.00426 -0.00399 -0.00823 -3.12513 D57 -3.04765 0.00127 0.01448 0.00493 0.01942 -3.02823 D58 0.05897 0.00011 0.00531 -0.00156 0.00376 0.06273 D59 3.13388 0.00041 0.00470 0.00421 0.00891 -3.14040 D60 -0.05592 0.00010 0.00184 0.00009 0.00194 -0.05399 D61 0.04241 0.00050 0.01192 0.00357 0.01550 0.05791 D62 3.13579 0.00020 0.00906 -0.00054 0.00853 -3.13886 D63 -3.11057 -0.00019 -0.00145 -0.00370 -0.00514 -3.11571 D64 0.08941 -0.00011 0.00192 -0.00266 -0.00074 0.08867 D65 0.07999 0.00009 0.00141 0.00047 0.00187 0.08186 D66 -3.00322 0.00017 0.00477 0.00150 0.00627 -2.99695 D67 -0.03423 -0.00021 -0.00148 -0.00153 -0.00302 -0.03725 D68 3.04646 -0.00030 -0.00497 -0.00263 -0.00760 3.03886 D69 3.07129 -0.00109 -0.01136 -0.00447 -0.01582 3.05548 D70 -0.03470 0.00008 -0.00197 0.00212 0.00014 -0.03456 D71 0.04750 0.00035 0.00178 0.00633 0.00811 0.05561 D72 3.13655 0.00031 0.00274 0.00563 0.00837 -3.13827 D73 -3.09837 0.00033 0.00274 0.00421 0.00695 -3.09142 D74 -0.00932 0.00028 0.00371 0.00351 0.00722 -0.00210 D75 0.00024 0.00045 0.00235 0.01335 0.01570 0.01594 D76 3.13260 0.00024 0.00033 0.00761 0.00793 3.14053 D77 -3.12441 0.00015 0.00306 0.00258 0.00563 -3.11878 D78 0.00795 -0.00005 0.00104 -0.00317 -0.00213 0.00581 D79 -3.00831 -0.00011 0.00060 -0.00438 -0.00379 -3.01210 D80 0.13190 -0.00012 0.00080 -0.00449 -0.00369 0.12821 D81 0.14303 0.00010 0.00271 0.00169 0.00440 0.14744 D82 -2.99994 0.00010 0.00292 0.00159 0.00450 -2.99544 D83 -3.14047 0.00001 0.00099 -0.00030 0.00069 -3.13978 D84 0.00970 0.00004 0.00218 -0.00027 0.00191 0.01161 D85 0.00249 0.00001 0.00079 -0.00020 0.00059 0.00308 D86 -3.13052 0.00005 0.00198 -0.00016 0.00182 -3.12871 D87 3.14020 -0.00003 -0.00124 -0.00006 -0.00130 3.13890 D88 0.00041 -0.00003 -0.00139 0.00020 -0.00119 -0.00078 D89 -0.00274 -0.00003 -0.00104 -0.00016 -0.00120 -0.00394 D90 3.14066 -0.00003 -0.00119 0.00010 -0.00109 3.13956 D91 -0.00086 0.00002 0.00007 0.00036 0.00042 -0.00043 D92 -3.13913 0.00001 0.00012 0.00019 0.00031 -3.13882 D93 3.13234 -0.00002 -0.00110 0.00032 -0.00078 3.13156 D94 -0.00594 -0.00002 -0.00104 0.00016 -0.00088 -0.00682 D95 -0.00056 -0.00003 -0.00069 -0.00016 -0.00085 -0.00141 D96 -3.14157 -0.00000 -0.00028 0.00009 -0.00019 3.14142 D97 3.13772 -0.00002 -0.00074 0.00000 -0.00073 3.13698 D98 -0.00329 0.00000 -0.00034 0.00026 -0.00007 -0.00337 D99 0.00032 0.00000 0.00043 -0.00019 0.00024 0.00056 D100 3.14095 0.00003 0.00074 0.00012 0.00086 -3.14138 D101 3.14132 -0.00002 0.00003 -0.00045 -0.00042 3.14091 D102 -0.00123 0.00000 0.00033 -0.00013 0.00020 -0.00103 D103 0.00135 0.00003 0.00044 0.00035 0.00079 0.00215 D104 3.14113 0.00002 0.00059 0.00009 0.00068 -3.14138 D105 -3.13928 0.00001 0.00014 0.00004 0.00018 -3.13910 D106 0.00050 -0.00000 0.00028 -0.00022 0.00006 0.00056 Item Value Threshold Converged? Maximum Force 0.004054 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.114764 0.001800 NO RMS Displacement 0.021747 0.001200 NO Predicted change in Energy=-2.509455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107728 5.328803 7.716939 2 9 0 -0.373573 7.457020 1.406477 3 9 0 2.932438 10.195985 4.786404 4 8 0 2.670962 5.923211 5.013561 5 1 0 1.729186 5.740039 4.912004 6 7 0 5.285095 6.044117 1.662585 7 7 0 4.973949 8.113132 2.524268 8 7 0 4.772540 7.162683 3.478757 9 7 0 1.865154 7.713148 8.752194 10 7 0 -0.022359 9.154512 15.991541 11 6 0 5.275503 7.393040 1.459679 12 6 0 4.962106 5.937456 2.938077 13 6 0 4.396599 7.528062 4.829809 14 6 0 2.876624 7.326818 5.117386 15 6 0 1.987887 8.124376 4.087984 16 6 0 1.166970 7.434281 3.187796 17 6 0 0.416671 8.151093 2.268709 18 6 0 0.400146 9.546616 2.247331 19 6 0 1.242370 10.200665 3.119513 20 6 0 2.027201 9.517851 3.998491 21 6 0 2.524283 7.833418 6.464757 22 6 0 2.163667 7.112782 7.589452 23 6 0 1.679347 5.493623 9.352801 24 6 0 1.606283 6.838746 9.738357 25 6 0 1.258631 7.320604 11.089094 26 6 0 1.134183 6.437586 12.172519 27 6 0 0.804718 6.905594 13.435774 28 6 0 0.592848 8.277099 13.638263 29 6 0 0.716883 9.168930 12.562457 30 6 0 1.047619 8.691508 11.303534 31 6 0 0.252780 8.763625 14.939198 32 1 0 5.502256 7.851916 0.509894 33 1 0 4.856062 5.025848 3.503316 34 1 0 1.133675 6.354746 3.143810 35 1 0 -0.304334 10.060748 1.600178 36 1 0 2.541913 8.907348 6.603318 37 1 0 1.495300 4.618596 9.956214 38 1 0 1.302278 5.376390 12.042158 39 1 0 0.713453 6.217432 14.265949 40 1 0 0.553608 10.227429 12.718588 41 1 0 1.144085 9.376798 10.472500 42 1 0 4.672139 8.568566 4.976382 43 1 0 4.950126 6.903759 5.532982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106905 0.000000 3 F 5.740875 5.464023 0.000000 4 O 2.824678 4.963147 4.286790 0.000000 5 H 2.860082 4.433773 4.617255 0.964784 0.000000 6 N 6.874775 5.838014 5.703618 4.251747 4.826560 7 N 6.552216 5.502357 3.690976 4.036840 4.675611 8 N 5.331653 5.555489 3.781116 2.882454 3.652412 9 N 2.610689 7.683558 4.799070 4.222627 4.319573 10 N 9.361750 14.687713 11.634887 11.756331 11.725301 11 C 7.310894 5.649689 4.941008 4.644793 5.217981 12 C 5.599594 5.755376 5.066649 3.091468 3.793038 13 C 4.290826 5.871865 3.043594 2.363712 3.212301 14 C 3.367631 4.934732 2.888734 1.422388 1.968924 15 C 4.582456 3.634878 2.381498 2.483628 2.535941 16 C 5.082440 2.355183 3.646839 2.806910 2.481821 17 C 6.364605 1.360025 4.104808 4.192791 3.810890 18 C 7.114942 2.381615 3.644320 5.092907 4.832893 19 C 6.754273 3.615709 2.373789 4.891309 4.831894 20 C 5.601916 4.090145 1.378450 3.790281 3.898100 21 C 2.831002 5.841699 2.926634 2.403409 2.724969 22 C 1.789403 6.692180 4.237243 2.882298 3.040054 23 C 1.699036 8.438808 6.673412 4.471784 4.447908 24 C 2.572452 8.586170 6.127934 4.929041 4.951358 25 C 4.007452 9.820172 7.126945 6.392142 6.393438 26 C 4.693547 10.918802 8.480211 7.340092 7.318175 27 C 6.073647 12.099439 9.495550 8.682259 8.652619 28 C 6.785971 12.297280 9.354743 9.178498 9.158359 29 C 6.337198 11.339119 8.150492 8.446239 8.444613 30 C 5.029442 10.074497 6.949027 7.061337 7.073002 31 C 8.209743 13.610073 10.597710 10.603482 10.576695 32 H 8.356459 5.956943 5.512455 5.658546 6.170466 33 H 5.039815 6.136482 5.663653 2.803704 3.503116 34 H 4.786945 2.550516 4.548492 2.458748 1.964435 35 H 8.100870 2.611841 4.543898 6.133741 5.811361 36 H 3.772884 6.132754 2.261476 3.383645 3.681428 37 H 2.427718 9.200399 7.739481 5.245381 5.172658 38 H 4.399834 10.966094 8.861822 7.181469 7.152174 39 H 6.754495 12.964730 10.517346 9.461770 9.421035 40 H 7.171355 11.683266 8.281266 9.076174 9.080827 41 H 4.990791 9.390506 6.016724 6.637668 6.669893 42 H 4.958116 6.280045 2.389800 3.317226 4.082362 43 H 3.915275 6.758396 3.932836 2.534927 3.480562 6 7 8 9 10 6 N 0.000000 7 N 2.262771 0.000000 8 N 2.193715 1.361972 0.000000 9 N 8.046380 6.972206 6.046904 0.000000 10 N 15.593672 14.401910 13.547258 7.618948 0.000000 11 C 1.364132 1.320158 2.093493 8.056906 15.567438 12 C 1.320068 2.214710 1.352572 6.822620 14.338314 13 C 3.608716 2.447684 1.449198 4.671999 12.114322 14 C 4.402466 3.426561 2.511283 3.792645 11.401395 15 C 4.591472 3.370741 3.008371 4.683912 12.115979 16 C 4.606276 3.923543 3.627472 5.614959 12.973419 17 C 5.339315 4.564595 4.627608 6.657738 13.766470 18 C 6.039218 4.801171 5.130046 6.915281 13.756292 19 C 5.978559 4.317035 4.671241 6.188917 12.976250 20 C 5.304447 3.581884 3.654288 5.087328 12.172344 21 C 5.821043 4.648286 3.797465 2.383544 9.949386 22 C 6.783296 5.878305 4.868934 1.342207 8.918659 23 C 8.511398 8.021539 6.845290 2.306847 7.769863 24 C 8.909725 8.062773 7.022301 1.343171 6.864223 25 C 10.329613 9.369521 8.383896 2.446029 5.388705 26 C 11.306795 10.518555 9.452243 3.722902 4.827443 27 C 12.626318 11.743151 10.721562 4.869557 3.503374 28 C 13.054511 11.947460 11.042070 5.080401 2.585778 29 C 12.224575 10.954568 10.148250 4.237444 3.507892 30 C 10.858766 9.634630 8.799971 2.852172 4.830800 31 C 14.456431 13.298236 12.423082 6.479373 1.155819 32 H 2.154992 2.098820 3.133955 9.010176 16.489376 33 H 2.146913 3.240949 2.138608 6.611946 14.028564 34 H 4.418688 4.268893 3.742497 5.816725 13.199973 35 H 6.883235 5.701527 6.140234 7.833852 14.422624 36 H 6.335139 4.815000 4.216922 2.549860 9.735261 37 H 9.229244 8.918890 7.692212 3.341063 7.700843 38 H 11.137515 10.562251 9.410919 4.074448 5.623743 39 H 13.408010 12.633787 11.564307 5.827956 3.485043 40 H 12.732725 11.310783 10.609738 4.875863 3.492150 41 H 10.289283 8.912861 8.184157 2.499425 5.645336 42 H 4.210678 2.512245 2.056567 4.782014 11.988134 43 H 3.978839 3.242762 2.078080 4.531610 11.797159 11 12 13 14 15 11 C 0.000000 12 C 2.098238 0.000000 13 C 3.485467 2.535443 0.000000 14 C 4.374680 3.320986 1.559976 0.000000 15 C 4.272149 3.866637 2.589940 1.576585 0.000000 16 C 4.457368 4.087285 3.624294 2.580268 1.400169 17 C 4.983715 5.099924 4.773597 3.853019 2.403995 18 C 5.387707 5.857871 5.168693 4.392910 2.816326 19 C 5.186904 5.660769 4.474045 3.862807 2.409296 20 C 4.638087 4.749460 3.203810 2.602705 1.396900 21 C 5.728347 4.687763 2.504370 1.481957 2.453860 22 C 6.880130 5.554092 3.574083 2.581710 3.648904 23 C 8.879274 7.219569 5.655073 4.767894 5.893586 24 C 9.072317 7.636601 5.688134 4.817194 5.807339 25 C 10.433894 9.059133 7.004893 6.187021 7.084730 26 C 11.525119 10.008898 8.108507 7.321321 8.302637 27 C 12.792669 11.332379 9.346214 8.582879 9.500869 28 C 13.077719 11.792299 9.623847 8.872655 9.652839 29 C 12.132868 11.004228 8.719323 7.967869 8.632685 30 C 10.791780 9.637888 7.380948 6.593638 7.298624 31 C 14.450041 13.198178 10.995345 10.267277 11.007638 32 H 1.078923 3.138947 4.470909 5.329038 5.022723 33 H 3.155310 1.077854 2.869105 3.437711 4.262527 34 H 4.590108 3.856597 3.855637 2.806741 2.180075 35 H 6.186354 6.821063 6.240495 5.473903 3.897818 36 H 6.018527 5.302035 2.913352 2.195017 2.692006 37 H 9.704565 7.938034 6.569822 5.714611 6.853412 38 H 11.482259 9.828196 8.137720 7.364456 8.443363 39 H 13.645326 12.101658 10.213915 9.466058 10.433197 40 H 12.533678 11.554095 9.180849 8.460982 8.998185 41 H 10.111125 9.119972 6.770276 5.990105 6.560687 42 H 3.756742 3.340884 1.086303 2.187623 2.862126 43 H 4.115466 2.769009 1.091145 2.156643 3.514652 16 17 18 19 20 16 C 0.000000 17 C 1.386177 0.000000 18 C 2.436073 1.395785 0.000000 19 C 2.768253 2.367782 1.377615 0.000000 20 C 2.395514 2.730198 2.390544 1.361910 0.000000 21 C 3.569325 4.706353 5.023315 4.293928 3.027684 22 C 4.524527 5.695646 6.129585 5.510368 4.324116 23 C 6.483516 7.670779 8.279542 7.823111 6.707015 24 C 6.592231 7.676788 8.056227 7.432632 6.348294 25 C 7.902647 8.899314 9.157996 8.474032 7.462924 26 C 9.039897 10.076526 10.426612 9.804559 8.780674 27 C 10.267999 11.243006 11.503040 10.838555 9.868164 28 C 10.500106 11.371617 11.463077 10.712893 9.824563 29 C 9.544415 10.348302 10.326897 9.513664 8.670651 30 C 8.213408 9.072938 9.119498 8.324283 7.416608 31 C 11.861634 12.686345 12.716851 11.947775 11.109298 32 H 5.112756 5.389444 5.649975 5.520269 5.198236 33 H 4.416956 5.567728 6.470705 6.323354 5.331580 34 H 1.080943 2.122913 3.395552 3.847531 3.396189 35 H 3.403467 2.147921 1.086015 2.172613 3.388613 36 H 3.965625 4.886451 4.895963 3.936798 2.724475 37 H 7.338077 8.528758 9.214750 8.829719 7.731758 38 H 9.091368 10.198215 10.683785 10.143511 9.076221 39 H 11.154008 12.155694 12.475128 11.848583 10.864594 40 H 9.950573 10.655041 10.494488 9.623791 8.872151 41 H 7.539285 8.326684 8.260490 7.399651 6.535486 42 H 4.095345 5.061104 5.162773 4.227887 2.975417 43 H 4.482590 5.723943 6.203427 5.517416 4.210894 21 22 23 24 25 21 C 0.000000 22 C 1.383581 0.000000 23 C 3.811739 2.442466 0.000000 24 C 3.542393 2.236865 1.401195 0.000000 25 C 4.821757 3.620742 2.555303 1.475648 0.000000 26 C 6.038151 4.745549 3.023091 2.511763 1.403217 27 C 7.239671 6.005760 4.407869 3.783896 2.425939 28 C 7.442209 6.356982 5.224309 4.278455 2.802930 29 C 6.498633 5.572406 4.973541 3.767802 2.424995 30 C 5.131337 4.187165 3.798803 2.488897 1.403527 31 C 8.822764 7.771457 6.628412 5.708404 4.232889 32 H 6.658007 7.862101 9.918325 10.068249 11.410964 33 H 4.699976 5.319848 6.672841 7.261088 8.703530 34 H 3.892165 4.625930 6.292126 6.629152 8.004750 35 H 6.051958 7.117087 9.213944 8.958889 9.999538 36 H 1.082975 2.082305 4.467347 3.870786 4.928159 37 H 4.856352 3.502748 1.078727 2.233572 2.939434 38 H 6.215922 4.856299 2.718192 2.745616 2.165688 39 H 8.170013 6.890601 5.059236 4.656422 3.406849 40 H 6.980347 6.212999 5.916479 4.633905 3.406162 41 H 4.510983 3.804903 4.076675 2.682219 2.149707 42 H 2.714588 3.903827 6.129039 5.921837 7.111588 43 H 2.759925 3.469454 5.222786 5.373146 6.683657 26 27 28 29 30 26 C 0.000000 27 C 1.386864 0.000000 28 C 2.413557 1.402469 0.000000 29 C 2.790418 2.427569 1.402892 0.000000 30 C 2.417187 2.791941 2.414438 1.386436 0.000000 31 C 3.720463 2.452998 1.429960 2.455313 3.722234 32 H 12.533842 13.785527 14.022736 13.034515 11.706894 33 H 9.539416 10.890388 11.465721 10.787305 9.422563 34 H 9.029089 10.311943 10.682765 9.838915 8.488166 35 H 11.268142 12.299037 12.202533 11.045803 9.892306 36 H 6.252794 7.328528 7.327109 6.237828 4.936754 37 H 2.889833 4.220734 5.268448 5.301318 4.313270 38 H 1.082306 2.127956 3.385994 3.872565 3.405939 39 H 2.146609 1.082168 2.156564 3.407821 3.874096 40 H 3.872747 3.407639 2.156647 1.082338 2.146038 41 H 3.395457 3.873372 3.396359 2.143276 1.081455 42 H 8.297143 9.449007 9.578817 8.576305 7.292812 43 H 7.672170 8.924043 9.304167 8.512630 7.192001 31 32 33 34 35 31 C 0.000000 32 H 15.381581 0.000000 33 H 12.881793 4.167109 0.000000 34 H 12.071034 5.316345 3.968800 0.000000 35 H 13.413514 6.307467 7.456663 4.264401 0.000000 36 H 8.645675 6.856193 5.480085 4.524058 5.870507 37 H 6.599640 10.758392 7.287007 7.039449 10.133066 38 H 4.579044 12.520429 9.255489 8.953558 11.556788 39 H 2.673684 14.657190 11.593763 11.130921 13.275116 40 H 2.676627 13.385977 11.423169 10.344589 11.152707 41 H 4.595846 10.980548 9.015490 7.927332 9.015753 42 H 10.900756 4.599152 3.841171 4.558513 6.196018 43 H 10.677129 5.141523 2.766756 4.535951 7.283053 36 37 38 39 40 36 H 0.000000 37 H 5.543528 0.000000 38 H 6.601920 2.227706 0.000000 39 H 8.324352 4.662764 2.449349 0.000000 40 H 6.564488 6.322697 4.954860 4.301158 0.000000 41 H 4.140637 4.798998 4.300246 4.955532 2.473287 42 H 2.701769 7.105863 8.454060 10.367983 8.925014 43 H 3.310510 6.059932 7.616366 9.730630 9.055887 41 42 43 41 H 0.000000 42 H 6.580860 0.000000 43 H 6.708257 1.777263 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3077345 0.0578718 0.0546972 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.3005527629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.67D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.021280 -0.008336 0.004676 Rot= 1.000000 0.000195 0.000009 -0.000527 Ang= 0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2894 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2172 389. Error on total polarization charges = 0.01132 SCF Done: E(RB3LYP) = -1755.11175875 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000449055 0.000051437 -0.000342086 2 9 -0.000030425 0.000124389 0.000065791 3 9 0.000403028 0.000013085 0.000446694 4 8 0.000100410 0.000526197 0.000187476 5 1 -0.000237441 -0.000239155 -0.000096043 6 7 -0.000160225 0.000178482 0.000129946 7 7 -0.000126349 -0.000129965 -0.000010860 8 7 -0.000130052 0.000267849 0.000342024 9 7 -0.000318036 -0.000262533 0.000393376 10 7 0.000045554 -0.000018606 -0.000157320 11 6 0.000101488 -0.000278197 0.000101361 12 6 0.000264922 0.000204180 -0.000291014 13 6 -0.000208274 -0.000114503 -0.000272113 14 6 0.000463185 0.000053114 -0.000266711 15 6 0.000186391 0.000221467 0.000536938 16 6 -0.000152443 0.000086850 0.000088294 17 6 0.000035206 0.000209711 -0.000098896 18 6 0.000172796 -0.000584001 0.000007161 19 6 0.000000650 0.000075694 0.000008793 20 6 -0.000421536 -0.000512322 -0.000418815 21 6 -0.000028581 0.000013335 0.000083718 22 6 0.000420324 0.000051434 -0.000203970 23 6 0.000594170 0.000045273 0.000179721 24 6 -0.000381952 0.000337342 -0.000170044 25 6 0.000003940 -0.000119432 -0.000081551 26 6 -0.000067651 0.000440018 -0.000023334 27 6 0.000025918 0.000286111 -0.000306766 28 6 -0.000031455 0.000095037 0.000136256 29 6 0.000054257 -0.000466207 0.000012917 30 6 0.000047803 -0.000223435 0.000043032 31 6 -0.000089365 0.000021674 0.000319172 32 1 0.000040244 0.000078120 -0.000188826 33 1 -0.000058161 -0.000197130 0.000014333 34 1 0.000005871 -0.000171165 -0.000281889 35 1 -0.000162221 0.000119716 -0.000075073 36 1 0.000086748 0.000111638 -0.000070628 37 1 -0.000029156 -0.000124644 0.000136322 38 1 0.000072278 -0.000273097 -0.000031065 39 1 -0.000034356 -0.000111673 0.000231546 40 1 -0.000042322 0.000214971 0.000086016 41 1 0.000046658 0.000071174 -0.000210988 42 1 -0.000011283 -0.000021362 -0.000053209 43 1 -0.000001499 -0.000050871 0.000100315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594170 RMS 0.000220508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532484 RMS 0.000139543 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.42D-04 DEPred=-2.51D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 2.5227D-01 2.6175D-01 Trust test= 9.63D-01 RLast= 8.73D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00823 0.00976 0.01073 0.01089 Eigenvalues --- 0.01361 0.01456 0.01507 0.01612 0.01676 Eigenvalues --- 0.01690 0.01727 0.01755 0.01775 0.01971 Eigenvalues --- 0.02021 0.02049 0.02055 0.02115 0.02121 Eigenvalues --- 0.02128 0.02156 0.02158 0.02165 0.02183 Eigenvalues --- 0.02189 0.02192 0.02212 0.02226 0.02271 Eigenvalues --- 0.02282 0.02360 0.02433 0.02459 0.02479 Eigenvalues --- 0.02548 0.03203 0.04300 0.05422 0.06101 Eigenvalues --- 0.06948 0.07516 0.09511 0.12871 0.15291 Eigenvalues --- 0.15974 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16042 Eigenvalues --- 0.16363 0.17578 0.20442 0.22000 0.22058 Eigenvalues --- 0.22172 0.22964 0.23480 0.23645 0.23678 Eigenvalues --- 0.23794 0.24039 0.24895 0.24921 0.24966 Eigenvalues --- 0.24981 0.24994 0.24997 0.24998 0.25000 Eigenvalues --- 0.25472 0.26432 0.26812 0.27194 0.31230 Eigenvalues --- 0.33681 0.34455 0.34581 0.35098 0.35151 Eigenvalues --- 0.35283 0.35466 0.35529 0.35546 0.35681 Eigenvalues --- 0.35713 0.35830 0.36019 0.36061 0.36122 Eigenvalues --- 0.38542 0.40935 0.41098 0.41447 0.42172 Eigenvalues --- 0.42753 0.43113 0.43907 0.45151 0.45165 Eigenvalues --- 0.45550 0.46090 0.46418 0.46652 0.47571 Eigenvalues --- 0.47913 0.48294 0.49877 0.50759 0.51978 Eigenvalues --- 0.52715 0.53343 0.53919 0.54226 0.55050 Eigenvalues --- 0.59183 0.62765 1.30717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.03496523D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43004 0.25302 0.14435 0.17259 Iteration 1 RMS(Cart)= 0.00753942 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38148 -0.00003 0.00126 -0.00145 -0.00019 3.38129 R2 3.21071 0.00024 0.00176 -0.00126 0.00050 3.21121 R3 2.57008 -0.00009 -0.00157 0.00155 -0.00002 2.57006 R4 2.60489 0.00053 -0.00234 0.00341 0.00107 2.60596 R5 1.82318 0.00029 0.00011 0.00039 0.00050 1.82367 R6 2.68792 -0.00027 0.00128 -0.00198 -0.00069 2.68723 R7 2.57784 -0.00023 0.00008 -0.00049 -0.00041 2.57743 R8 2.49457 -0.00014 0.00004 -0.00049 -0.00046 2.49411 R9 2.57375 -0.00001 0.00111 -0.00146 -0.00035 2.57340 R10 2.49474 0.00006 -0.00025 0.00035 0.00011 2.49484 R11 2.55599 0.00012 0.00014 0.00020 0.00034 2.55633 R12 2.73859 -0.00014 -0.00058 0.00024 -0.00034 2.73825 R13 2.53640 0.00026 -0.00089 0.00136 0.00047 2.53688 R14 2.53823 -0.00024 0.00077 -0.00116 -0.00039 2.53784 R15 2.18418 -0.00016 -0.00003 -0.00007 -0.00010 2.18408 R16 2.03887 0.00021 0.00026 0.00015 0.00041 2.03928 R17 2.03685 0.00018 0.00016 0.00024 0.00040 2.03725 R18 2.94793 -0.00026 -0.00041 -0.00038 -0.00078 2.94714 R19 2.05281 -0.00003 0.00026 -0.00035 -0.00009 2.05273 R20 2.06197 0.00009 0.00017 0.00004 0.00022 2.06218 R21 2.97931 -0.00042 -0.00037 -0.00075 -0.00112 2.97820 R22 2.80049 0.00009 -0.00008 0.00037 0.00029 2.80079 R23 2.64594 0.00030 -0.00027 0.00088 0.00061 2.64655 R24 2.63976 -0.00053 0.00014 -0.00102 -0.00089 2.63887 R25 2.61950 0.00003 0.00030 -0.00026 0.00004 2.61954 R26 2.04269 0.00018 0.00017 0.00028 0.00045 2.04314 R27 2.63765 -0.00036 0.00092 -0.00172 -0.00080 2.63685 R28 2.60331 0.00007 -0.00179 0.00206 0.00026 2.60358 R29 2.05227 0.00021 0.00005 0.00046 0.00051 2.05278 R30 2.57364 -0.00000 -0.00079 0.00089 0.00009 2.57373 R31 2.61459 0.00003 0.00039 -0.00034 0.00005 2.61464 R32 2.04653 0.00010 0.00001 0.00013 0.00014 2.04667 R33 2.64788 0.00008 -0.00123 0.00147 0.00024 2.64811 R34 2.03850 0.00018 0.00010 0.00033 0.00043 2.03893 R35 2.78857 -0.00002 -0.00013 0.00013 0.00000 2.78857 R36 2.65170 -0.00008 -0.00009 -0.00003 -0.00012 2.65158 R37 2.65228 -0.00016 0.00021 -0.00058 -0.00037 2.65191 R38 2.62079 0.00013 -0.00024 0.00053 0.00029 2.62108 R39 2.04526 0.00028 0.00025 0.00041 0.00066 2.04592 R40 2.65028 -0.00010 0.00018 -0.00041 -0.00023 2.65005 R41 2.04500 0.00025 0.00016 0.00045 0.00061 2.04561 R42 2.65108 -0.00007 0.00002 -0.00016 -0.00013 2.65095 R43 2.70223 0.00016 -0.00020 0.00057 0.00037 2.70260 R44 2.61998 0.00019 -0.00017 0.00056 0.00039 2.62037 R45 2.04532 0.00023 0.00018 0.00037 0.00055 2.04587 R46 2.04365 0.00021 0.00003 0.00050 0.00053 2.04419 A1 1.55056 0.00003 -0.00071 0.00098 0.00027 1.55083 A2 1.91365 0.00035 -0.00069 0.00264 0.00195 1.91560 A3 1.79456 0.00008 0.00201 -0.00278 -0.00076 1.79379 A4 1.79084 0.00010 0.00199 -0.00254 -0.00056 1.79029 A5 1.90845 -0.00018 -0.00110 0.00097 -0.00013 1.90832 A6 2.11270 0.00003 0.00025 -0.00050 -0.00025 2.11245 A7 2.26193 0.00016 0.00084 -0.00047 0.00037 2.26231 A8 1.96894 0.00018 -0.00025 0.00092 0.00067 1.96961 A9 2.00538 -0.00006 -0.00236 0.00329 0.00092 2.00631 A10 2.15320 0.00002 0.00114 -0.00165 -0.00051 2.15269 A11 2.12458 0.00004 0.00123 -0.00163 -0.00041 2.12417 A12 1.92553 0.00007 -0.00053 0.00106 0.00053 1.92606 A13 2.21319 -0.00011 0.00062 -0.00146 -0.00084 2.21235 A14 2.14446 0.00005 -0.00009 0.00040 0.00031 2.14477 A15 1.97371 0.00003 0.00082 -0.00082 -0.00000 1.97370 A16 1.87705 -0.00007 -0.00018 -0.00068 -0.00087 1.87618 A17 1.90174 0.00007 0.00078 0.00003 0.00081 1.90256 A18 1.92393 -0.00002 -0.00032 -0.00015 -0.00047 1.92345 A19 1.87724 -0.00003 -0.00010 0.00039 0.00029 1.87753 A20 1.90965 0.00002 -0.00105 0.00132 0.00027 1.90992 A21 1.82836 -0.00001 -0.00006 0.00053 0.00048 1.82884 A22 1.94984 0.00008 0.00022 -0.00068 -0.00045 1.94938 A23 1.94907 -0.00001 -0.00057 0.00034 -0.00023 1.94884 A24 1.94296 -0.00006 -0.00135 0.00092 -0.00041 1.94255 A25 1.93388 0.00018 0.00047 0.00063 0.00110 1.93499 A26 1.86155 -0.00016 0.00119 -0.00165 -0.00046 1.86110 A27 2.09549 0.00049 0.00038 0.00061 0.00099 2.09649 A28 2.13011 -0.00050 -0.00128 0.00025 -0.00102 2.12909 A29 2.05666 0.00000 0.00088 -0.00102 -0.00013 2.05652 A30 2.08146 -0.00011 0.00067 -0.00096 -0.00028 2.08118 A31 2.13701 0.00026 -0.00048 0.00153 0.00106 2.13807 A32 2.06325 -0.00015 -0.00031 -0.00061 -0.00091 2.06234 A33 2.06117 0.00010 0.00050 -0.00021 0.00029 2.06146 A34 2.08708 -0.00013 0.00038 -0.00086 -0.00048 2.08660 A35 2.13363 0.00002 -0.00081 0.00092 0.00012 2.13374 A36 2.04625 0.00006 -0.00174 0.00208 0.00033 2.04659 A37 2.08303 -0.00001 0.00107 -0.00117 -0.00010 2.08293 A38 2.15207 -0.00006 0.00065 -0.00095 -0.00030 2.15177 A39 2.12103 -0.00010 0.00421 -0.00483 -0.00064 2.12040 A40 2.06305 -0.00043 0.00134 -0.00263 -0.00128 2.06177 A41 2.09520 0.00031 0.00202 -0.00137 0.00067 2.09587 A42 2.12382 0.00012 -0.00328 0.00381 0.00053 2.12435 A43 2.24334 -0.00004 -0.00041 0.00016 -0.00025 2.24309 A44 2.03918 -0.00009 0.00080 -0.00118 -0.00038 2.03880 A45 2.00065 0.00013 -0.00039 0.00101 0.00062 2.00127 A46 1.95764 -0.00014 0.00041 -0.00098 -0.00057 1.95707 A47 2.19609 -0.00007 -0.00030 0.00019 -0.00010 2.19598 A48 2.12844 0.00021 -0.00010 0.00095 0.00086 2.12930 A49 1.95110 -0.00003 0.00006 -0.00017 -0.00012 1.95098 A50 2.09775 0.00005 -0.00022 0.00046 0.00024 2.09799 A51 2.23431 -0.00003 0.00010 -0.00031 -0.00021 2.23410 A52 1.99640 -0.00004 0.00047 -0.00071 -0.00024 1.99616 A53 2.10004 -0.00008 -0.00056 0.00034 -0.00022 2.09982 A54 2.18662 0.00012 0.00012 0.00039 0.00051 2.18713 A55 2.12017 0.00028 -0.00009 0.00117 0.00108 2.12125 A56 2.08774 -0.00013 0.00033 -0.00089 -0.00056 2.08718 A57 2.07528 -0.00014 -0.00024 -0.00028 -0.00053 2.07475 A58 2.10831 0.00008 0.00013 0.00016 0.00030 2.10860 A59 2.10625 -0.00004 -0.00011 -0.00005 -0.00016 2.10610 A60 2.06858 -0.00004 -0.00003 -0.00011 -0.00014 2.06844 A61 2.09140 0.00012 0.00022 0.00018 0.00040 2.09180 A62 2.09926 0.00001 -0.00020 0.00039 0.00019 2.09945 A63 2.09252 -0.00012 -0.00002 -0.00057 -0.00059 2.09193 A64 2.09163 -0.00024 -0.00039 -0.00046 -0.00086 2.09077 A65 2.09440 0.00009 0.00015 0.00020 0.00034 2.09474 A66 2.09716 0.00015 0.00025 0.00027 0.00051 2.09767 A67 2.09267 0.00015 0.00023 0.00036 0.00058 2.09325 A68 2.09180 -0.00013 -0.00005 -0.00056 -0.00061 2.09119 A69 2.09872 -0.00002 -0.00018 0.00021 0.00003 2.09875 A70 2.10708 0.00003 0.00006 0.00004 0.00010 2.10718 A71 2.08074 -0.00010 -0.00012 -0.00040 -0.00052 2.08022 A72 2.09536 0.00007 0.00007 0.00035 0.00042 2.09578 A73 3.13944 0.00008 0.00071 0.00254 0.00326 3.14270 A74 3.14119 0.00001 0.00017 0.00035 0.00052 3.14172 D1 -0.00007 -0.00029 -0.00726 -0.00362 -0.01088 -0.01095 D2 3.09362 -0.00015 -0.00678 0.00040 -0.00638 3.08725 D3 -0.00855 0.00031 0.00769 0.00381 0.01150 0.00295 D4 3.12678 0.00007 0.00216 0.00059 0.00275 3.12953 D5 -2.84353 0.00011 0.00146 0.00161 0.00307 -2.84047 D6 -0.73792 0.00007 -0.00006 0.00268 0.00262 -0.73530 D7 1.34537 -0.00009 0.00123 0.00035 0.00157 1.34694 D8 0.00409 -0.00006 -0.00096 -0.00059 -0.00155 0.00254 D9 3.13771 -0.00000 -0.00040 0.00053 0.00013 3.13784 D10 -0.00420 0.00005 0.00067 0.00041 0.00108 -0.00312 D11 3.13881 -0.00002 0.00018 -0.00112 -0.00094 3.13787 D12 -0.00055 -0.00002 -0.00034 -0.00023 -0.00057 -0.00112 D13 -3.12838 -0.00001 0.00045 -0.00067 -0.00022 -3.12860 D14 -0.00224 0.00005 0.00082 0.00051 0.00134 -0.00090 D15 -3.13600 -0.00001 0.00027 -0.00059 -0.00032 -3.13631 D16 0.00317 -0.00002 -0.00023 -0.00012 -0.00035 0.00282 D17 -3.13978 0.00004 0.00024 0.00134 0.00158 -3.13820 D18 3.12946 -0.00003 -0.00113 0.00037 -0.00076 3.12871 D19 -0.01348 0.00004 -0.00066 0.00183 0.00117 -0.01231 D20 1.77662 -0.00006 0.00034 -0.00322 -0.00288 1.77374 D21 -0.35166 -0.00001 0.00035 -0.00202 -0.00168 -0.35334 D22 -2.42001 -0.00003 0.00127 -0.00323 -0.00196 -2.42197 D23 -1.34812 -0.00005 0.00133 -0.00377 -0.00244 -1.35056 D24 2.80678 0.00000 0.00134 -0.00258 -0.00124 2.80554 D25 0.73843 -0.00002 0.00227 -0.00378 -0.00152 0.73692 D26 0.00911 0.00019 0.00477 0.00243 0.00719 0.01630 D27 -3.08671 0.00006 0.00431 -0.00140 0.00292 -3.08380 D28 -0.01609 0.00005 0.00119 0.00053 0.00172 -0.01437 D29 3.14158 -0.00003 -0.00145 -0.00017 -0.00162 3.13997 D30 1.13041 0.00006 0.00218 0.00357 0.00574 1.13616 D31 -0.97976 0.00001 0.00266 0.00356 0.00622 -0.97354 D32 -3.04838 0.00014 0.00171 0.00463 0.00634 -3.04204 D33 -3.05099 -0.00002 0.00227 0.00203 0.00430 -3.04670 D34 1.12202 -0.00007 0.00275 0.00202 0.00477 1.12680 D35 -0.94660 0.00006 0.00180 0.00309 0.00489 -0.94171 D36 -0.97017 -0.00002 0.00076 0.00377 0.00453 -0.96564 D37 -3.08034 -0.00007 0.00125 0.00376 0.00501 -3.07533 D38 1.13422 0.00006 0.00030 0.00483 0.00512 1.13935 D39 -0.03919 -0.00010 -0.00220 -0.00401 -0.00621 -0.04539 D40 -3.13351 -0.00007 -0.00225 -0.00007 -0.00231 -3.13582 D41 1.99817 -0.00011 -0.00297 -0.00318 -0.00616 1.99201 D42 -1.09615 -0.00007 -0.00302 0.00076 -0.00227 -1.09842 D43 -2.17347 -0.00003 -0.00241 -0.00293 -0.00534 -2.17882 D44 1.01539 0.00000 -0.00246 0.00101 -0.00145 1.01394 D45 0.11175 -0.00002 0.00455 -0.00740 -0.00284 0.10891 D46 -3.02431 0.00002 0.00322 -0.00409 -0.00087 -3.02518 D47 -1.91934 -0.00011 0.00469 -0.00867 -0.00399 -1.92333 D48 1.22778 -0.00008 0.00336 -0.00536 -0.00202 1.22576 D49 2.24652 -0.00004 0.00526 -0.00911 -0.00385 2.24268 D50 -0.88954 -0.00000 0.00392 -0.00581 -0.00187 -0.89141 D51 -3.11498 0.00004 -0.00095 0.00327 0.00233 -3.11265 D52 -0.03261 -0.00005 -0.00292 0.00263 -0.00028 -0.03289 D53 -0.01870 -0.00001 -0.00097 -0.00047 -0.00143 -0.02013 D54 3.06367 -0.00010 -0.00294 -0.00111 -0.00404 3.05963 D55 0.06710 -0.00006 -0.00096 0.00029 -0.00067 0.06643 D56 -3.12513 -0.00001 0.00162 -0.00412 -0.00249 -3.12762 D57 -3.02823 -0.00003 -0.00100 0.00410 0.00311 -3.02512 D58 0.06273 0.00001 0.00159 -0.00031 0.00129 0.06402 D59 -3.14040 0.00004 -0.00159 0.00382 0.00223 -3.13817 D60 -0.05399 0.00001 0.00013 0.00045 0.00059 -0.05340 D61 0.05791 0.00011 0.00029 0.00436 0.00466 0.06257 D62 -3.13886 0.00008 0.00201 0.00099 0.00302 -3.13584 D63 -3.11571 -0.00003 0.00164 -0.00280 -0.00116 -3.11687 D64 0.08867 0.00001 0.00190 -0.00194 -0.00004 0.08863 D65 0.08186 -0.00000 -0.00011 0.00059 0.00048 0.08234 D66 -2.99695 0.00004 0.00015 0.00145 0.00160 -2.99535 D67 -0.03725 -0.00000 0.00078 -0.00144 -0.00066 -0.03791 D68 3.03886 -0.00004 0.00052 -0.00234 -0.00182 3.03704 D69 3.05548 0.00001 0.00105 -0.00321 -0.00215 3.05332 D70 -0.03456 -0.00001 -0.00156 0.00131 -0.00024 -0.03481 D71 0.05561 -0.00001 -0.00312 0.00388 0.00076 0.05637 D72 -3.13827 0.00014 -0.00259 0.00822 0.00564 -3.13263 D73 -3.09142 -0.00005 -0.00181 0.00063 -0.00118 -3.09260 D74 -0.00210 0.00010 -0.00128 0.00497 0.00370 0.00159 D75 0.01594 -0.00028 -0.00690 -0.00338 -0.01028 0.00566 D76 3.14053 -0.00020 -0.00412 -0.00264 -0.00676 3.13377 D77 -3.11878 -0.00002 -0.00083 0.00014 -0.00069 -3.11947 D78 0.00581 0.00007 0.00195 0.00088 0.00283 0.00864 D79 -3.01210 0.00004 0.00254 -0.00119 0.00135 -3.01075 D80 0.12821 0.00003 0.00264 -0.00172 0.00092 0.12914 D81 0.14744 -0.00005 -0.00040 -0.00196 -0.00236 0.14507 D82 -2.99544 -0.00006 -0.00030 -0.00249 -0.00279 -2.99823 D83 -3.13978 0.00000 0.00036 -0.00033 0.00003 -3.13975 D84 0.01161 0.00001 0.00057 -0.00025 0.00033 0.01194 D85 0.00308 0.00001 0.00026 0.00019 0.00046 0.00354 D86 -3.12871 0.00002 0.00047 0.00028 0.00075 -3.12795 D87 3.13890 -0.00000 -0.00021 0.00012 -0.00009 3.13881 D88 -0.00078 -0.00000 -0.00038 0.00037 -0.00001 -0.00079 D89 -0.00394 -0.00001 -0.00011 -0.00039 -0.00051 -0.00445 D90 3.13956 -0.00001 -0.00028 -0.00014 -0.00043 3.13914 D91 -0.00043 -0.00000 -0.00018 0.00009 -0.00009 -0.00053 D92 -3.13882 -0.00000 -0.00008 0.00006 -0.00002 -3.13884 D93 3.13156 -0.00001 -0.00039 0.00001 -0.00038 3.13118 D94 -0.00682 -0.00001 -0.00029 -0.00002 -0.00031 -0.00713 D95 -0.00141 -0.00000 -0.00004 -0.00019 -0.00023 -0.00164 D96 3.14142 -0.00000 -0.00011 0.00007 -0.00004 3.14138 D97 3.13698 -0.00001 -0.00014 -0.00016 -0.00030 3.13668 D98 -0.00337 -0.00000 -0.00021 0.00010 -0.00011 -0.00348 D99 0.00056 0.00001 0.00019 -0.00001 0.00018 0.00074 D100 -3.14138 0.00001 0.00007 0.00018 0.00025 -3.14112 D101 3.14091 0.00000 0.00025 -0.00026 -0.00001 3.14090 D102 -0.00103 0.00000 0.00014 -0.00007 0.00007 -0.00096 D103 0.00215 0.00000 -0.00011 0.00030 0.00019 0.00234 D104 -3.14138 0.00000 0.00006 0.00005 0.00011 -3.14126 D105 -3.13910 0.00000 0.00001 0.00011 0.00012 -3.13898 D106 0.00056 0.00000 0.00018 -0.00014 0.00004 0.00060 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.031463 0.001800 NO RMS Displacement 0.007535 0.001200 NO Predicted change in Energy=-1.930949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.103557 5.326718 7.717990 2 9 0 -0.367291 7.460021 1.405412 3 9 0 2.937874 10.188988 4.794277 4 8 0 2.671418 5.919869 5.016626 5 1 0 1.729405 5.736742 4.914682 6 7 0 5.274003 6.052897 1.650005 7 7 0 4.966928 8.118044 2.523739 8 7 0 4.769618 7.162905 3.474127 9 7 0 1.864192 7.710727 8.753806 10 7 0 -0.029420 9.164908 15.988438 11 6 0 5.264578 7.402735 1.454765 12 6 0 4.956918 5.940347 2.926223 13 6 0 4.399083 7.521721 4.828238 14 6 0 2.879963 7.322737 5.119633 15 6 0 1.990608 8.120847 4.092100 16 6 0 1.171597 7.432453 3.188376 17 6 0 0.423188 8.151524 2.269480 18 6 0 0.407029 9.546667 2.251011 19 6 0 1.248165 10.199154 3.125631 20 6 0 2.030955 9.513952 4.004649 21 6 0 2.530038 7.830313 6.467438 22 6 0 2.166322 7.110451 7.591662 23 6 0 1.685722 5.491516 9.356855 24 6 0 1.606185 6.836956 9.740476 25 6 0 1.257122 7.319815 11.090491 26 6 0 1.134647 6.439230 12.176039 27 6 0 0.803700 6.909225 13.438337 28 6 0 0.588290 8.280422 13.638308 29 6 0 0.710757 9.169707 12.560310 30 6 0 1.043060 8.690462 11.302267 31 6 0 0.246630 8.768926 14.938299 32 1 0 5.487258 7.866359 0.506078 33 1 0 4.851984 5.025402 3.486667 34 1 0 1.139663 6.352855 3.139377 35 1 0 -0.297385 10.062357 1.604575 36 1 0 2.550826 8.904308 6.605628 37 1 0 1.504063 4.616479 9.961381 38 1 0 1.305788 5.377857 12.048213 39 1 0 0.713954 6.222613 14.270379 40 1 0 0.544972 10.228419 12.714346 41 1 0 1.138415 9.374147 10.469418 42 1 0 4.676908 8.561066 4.978339 43 1 0 4.953711 6.893157 5.526910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106667 0.000000 3 F 5.734619 5.464045 0.000000 4 O 2.823413 4.964543 4.283202 0.000000 5 H 2.857735 4.436305 4.614909 0.965047 0.000000 6 N 6.884730 5.819280 5.696595 4.257380 4.829310 7 N 6.555200 5.489767 3.682556 4.039286 4.676405 8 N 5.337587 5.545782 3.775614 2.885635 3.654043 9 N 2.610309 7.683832 4.792957 4.222002 4.318989 10 N 9.363846 14.686233 11.625954 11.756082 11.724925 11 C 7.316412 5.632377 4.932454 4.648680 5.219578 12 C 5.610636 5.741906 5.061336 3.097373 3.796349 13 C 4.293966 5.868378 3.041480 2.363524 3.212600 14 C 3.367248 4.935479 2.885239 1.422021 1.970068 15 C 4.578973 3.635200 2.380667 2.482450 2.535512 16 C 5.081346 2.355398 3.646524 2.807111 2.483288 17 C 6.363131 1.360017 4.104816 4.193046 3.812410 18 C 7.111543 2.380904 3.644990 5.092126 4.833151 19 C 6.749970 3.615481 2.374784 4.890173 4.831709 20 C 5.597062 4.089774 1.379017 3.788368 3.896974 21 C 2.830858 5.844292 2.920470 2.403048 2.726739 22 C 1.789302 6.694109 4.230609 2.881565 3.040427 23 C 1.699301 8.444840 6.667177 4.471316 4.449152 24 C 2.572674 8.588138 6.121634 4.928543 4.951156 25 C 4.007824 9.821361 7.120351 6.391551 6.392949 26 C 4.695814 10.922648 8.473648 7.340885 7.319463 27 C 6.075881 12.102309 9.488484 8.682881 8.653575 28 C 6.787531 12.297559 9.347730 9.178510 9.158281 29 C 6.336918 11.336533 8.143111 8.444691 8.442661 30 C 5.028565 10.072279 6.941889 7.059533 7.070840 31 C 8.211568 13.609893 10.590588 10.603600 10.576657 32 H 8.361273 5.937143 5.502965 5.662405 6.171913 33 H 5.054576 6.123710 5.660060 2.809932 3.506527 34 H 4.790172 2.550169 4.548426 2.461263 1.969543 35 H 8.097200 2.610883 4.545012 6.133196 5.811680 36 H 3.773136 6.135440 2.254152 3.383246 3.683410 37 H 2.428298 9.208273 7.733539 5.245201 5.174451 38 H 4.403395 10.972867 8.856087 7.183449 7.155105 39 H 6.757768 12.969489 10.510683 9.463364 9.423178 40 H 7.170735 11.678538 8.273755 9.074154 9.078150 41 H 4.988340 9.385481 6.009097 6.634386 6.665964 42 H 4.958712 6.278698 2.389194 3.316531 4.082723 43 H 3.921472 6.754343 3.932283 2.533090 3.479693 6 7 8 9 10 6 N 0.000000 7 N 2.263302 0.000000 8 N 2.194070 1.361785 0.000000 9 N 8.052279 6.971845 6.051167 0.000000 10 N 15.601332 14.399915 13.551633 7.618419 0.000000 11 C 1.363917 1.320215 2.092923 8.058132 15.567894 12 C 1.319827 2.214602 1.352749 6.830807 14.348617 13 C 3.608890 2.447195 1.449021 4.676696 12.118654 14 C 4.402526 3.424413 2.510783 3.793355 11.401273 15 C 4.584858 3.364260 3.003737 4.681419 12.111706 16 C 4.593419 3.913607 3.619401 5.615260 12.972488 17 C 5.321503 4.550972 4.617358 6.657123 13.763779 18 C 6.021218 4.786232 5.119620 6.912333 13.749659 19 C 5.964586 4.303776 4.662712 6.184506 12.967409 20 C 5.295338 3.572337 3.648170 5.082709 12.164628 21 C 5.822045 4.644780 3.797507 2.384352 9.948940 22 C 6.788180 5.877286 4.871755 1.342458 8.918964 23 C 8.519768 8.022246 6.849120 2.306603 7.772606 24 C 8.917587 8.063317 7.027139 1.342967 6.865245 25 C 10.337465 9.369583 8.388758 2.445699 5.389753 26 C 11.317283 10.520061 9.458329 3.722985 4.828950 27 C 12.636522 11.744027 10.727458 4.869485 3.505026 28 C 13.062817 11.947071 11.047304 5.080437 2.585922 29 C 12.229982 10.952340 10.151863 4.236568 3.507128 30 C 10.863875 9.632598 8.803433 2.851103 4.830685 31 C 14.464787 13.297600 12.428353 6.479525 1.155767 32 H 2.154690 2.098819 3.133555 9.009764 16.487069 33 H 2.146432 3.241123 2.139126 6.624246 14.044853 34 H 4.404653 4.259444 3.734275 5.821562 13.205028 35 H 6.864270 5.686669 6.129972 7.830331 14.414323 36 H 6.332806 4.808075 4.214478 2.551621 9.734614 37 H 9.238761 8.920253 7.696271 3.341003 7.704881 38 H 11.150118 10.565424 9.418039 4.075195 5.625825 39 H 13.420011 12.635822 11.571154 5.828388 3.487324 40 H 12.736497 11.307337 10.612571 4.874935 3.490080 41 H 10.291542 8.908935 8.185922 2.497407 5.645104 42 H 4.210135 2.511064 2.055748 4.784203 11.989013 43 H 3.979825 3.243387 2.078598 4.541631 11.808303 11 12 13 14 15 11 C 0.000000 12 C 2.097242 0.000000 13 C 3.484761 2.535663 0.000000 14 C 4.373105 3.322017 1.559561 0.000000 15 C 4.264985 3.861715 2.588745 1.575993 0.000000 16 C 4.445085 4.077225 3.621295 2.580757 1.400494 17 C 4.966236 5.086780 4.769867 3.853052 2.404099 18 C 5.369007 5.844908 5.165171 4.392068 2.816078 19 C 5.171394 5.650845 4.471666 3.861681 2.409283 20 C 4.627684 4.742881 3.202392 2.601044 1.396431 21 C 5.726030 4.690621 2.505101 1.482113 2.453085 22 C 6.880852 5.560836 3.576434 2.581720 3.646740 23 C 8.882792 7.228776 5.656185 4.767980 5.892706 24 C 9.075073 7.646265 5.692036 4.817747 5.805197 25 C 10.436178 9.068997 7.009173 6.187469 7.082170 26 C 11.529544 10.020865 8.112861 7.322539 8.301239 27 C 12.796444 11.344271 9.350708 8.583863 9.498891 28 C 13.079630 11.802950 9.628869 8.873373 9.649977 29 C 12.132296 11.012461 8.723792 7.967460 8.628367 30 C 10.791327 9.645700 7.385248 6.593166 7.294437 31 C 14.451712 13.208999 11.000533 10.268014 11.004613 32 H 1.079139 3.138134 4.470343 5.327138 5.015065 33 H 3.154452 1.078068 2.869937 3.439941 4.258615 34 H 4.577673 3.845392 3.852573 2.809045 2.181189 35 H 6.166966 6.807748 6.237278 5.473270 3.897711 36 H 6.012534 5.302110 2.913197 2.194967 2.691743 37 H 9.709130 7.947847 6.570443 5.714845 6.853158 38 H 11.488833 9.841638 8.142031 7.366533 8.443501 39 H 13.650671 12.114962 10.218703 9.467736 10.432186 40 H 12.531454 11.561150 9.185374 8.460191 8.993045 41 H 10.108197 9.125335 6.773947 5.988445 6.554936 42 H 3.755350 3.340322 1.086257 2.186877 2.862764 43 H 4.115661 2.769734 1.091260 2.156581 3.513670 16 17 18 19 20 16 C 0.000000 17 C 1.386199 0.000000 18 C 2.435799 1.395359 0.000000 19 C 2.768471 2.367778 1.377755 0.000000 20 C 2.395295 2.729824 2.390283 1.361959 0.000000 21 C 3.571541 4.707956 5.023077 4.292119 3.024741 22 C 4.525715 5.696313 6.128035 5.507135 4.319932 23 C 6.487041 7.674668 8.280841 7.821858 6.704125 24 C 6.593444 7.677458 8.054353 7.428912 6.344010 25 C 7.903381 8.899294 9.155214 8.469337 7.458031 26 C 9.042452 10.078593 10.425535 9.801010 8.776611 27 C 10.269899 11.244175 11.500857 10.833887 9.863328 28 C 10.500495 11.370758 11.458917 10.706697 9.818874 29 C 9.542724 10.345075 10.320659 9.505879 8.663762 30 C 8.211841 9.070057 9.113882 8.317187 7.410081 31 C 11.861805 12.685084 12.712116 11.941012 11.103315 32 H 5.099797 5.369890 5.628228 5.502172 5.186578 33 H 4.407734 5.555935 6.459590 6.315502 5.326687 34 H 1.081181 2.122561 3.395053 3.847854 3.396415 35 H 3.403341 2.147698 1.086285 2.172797 3.388549 36 H 3.968154 4.888324 4.896037 3.934963 2.721585 37 H 7.342604 8.534059 9.217377 8.829451 7.729522 38 H 9.095938 10.202737 10.685126 10.142026 9.073703 39 H 11.157237 12.158406 12.474324 11.844985 10.860600 40 H 9.947573 10.650050 10.486430 9.614510 8.864392 41 H 7.535573 8.321379 8.252691 7.390798 6.527589 42 H 4.094501 5.059622 5.161549 4.227545 2.976093 43 H 4.479282 5.720138 6.200399 5.516051 4.210504 21 22 23 24 25 21 C 0.000000 22 C 1.383608 0.000000 23 C 3.812030 2.442914 0.000000 24 C 3.543027 2.237399 1.401321 0.000000 25 C 4.822193 3.621089 2.555752 1.475648 0.000000 26 C 6.039069 4.746725 3.024838 2.512469 1.403155 27 C 7.240310 6.006733 4.409803 3.784624 2.426223 28 C 7.442739 6.357747 5.226203 4.279346 2.803832 29 C 6.498219 5.571954 4.974110 3.767623 2.425074 30 C 5.130938 4.186495 3.798801 2.488329 1.403333 31 C 8.823290 7.772312 6.630605 5.709489 4.233987 32 H 6.654642 7.861648 9.921079 10.069583 11.411510 33 H 4.705736 5.330215 6.685924 7.275099 8.718114 34 H 3.897694 4.631504 6.300565 6.635248 8.010558 35 H 6.051758 7.115393 9.215375 8.956544 9.996031 36 H 1.083049 2.082794 4.468199 3.872152 4.929329 37 H 4.856849 3.503433 1.078954 2.233774 2.940050 38 H 6.217586 4.858317 2.720418 2.746790 2.165825 39 H 8.171215 6.892234 5.061774 4.657629 3.407429 40 H 6.979632 6.212278 5.917120 4.633799 3.406470 41 H 4.509533 3.802945 4.075802 2.680952 2.149442 42 H 2.713017 3.903432 6.127049 5.922824 7.112949 43 H 2.763520 3.475623 5.226168 5.381750 6.693299 26 27 28 29 30 26 C 0.000000 27 C 1.387018 0.000000 28 C 2.413862 1.402345 0.000000 29 C 2.789776 2.426798 1.402821 0.000000 30 C 2.416591 2.791576 2.414962 1.386642 0.000000 31 C 3.721041 2.453304 1.430155 2.455783 3.723062 32 H 12.536742 13.787500 14.022368 13.031431 11.704175 33 H 9.556291 10.907481 11.481728 10.800742 9.435262 34 H 9.037076 10.319448 10.688643 9.842388 8.491555 35 H 11.266482 12.296038 12.197149 11.038175 9.885550 36 H 6.253931 7.329306 7.327986 6.238151 4.937358 37 H 2.891989 4.223318 5.270950 5.302419 4.313680 38 H 1.082654 2.128291 3.386457 3.872264 3.405703 39 H 2.147130 1.082489 2.156359 3.407302 3.874052 40 H 3.872395 3.407074 2.156449 1.082628 2.146479 41 H 3.395041 3.873287 3.397166 2.143949 1.081737 42 H 8.297993 9.449968 9.580743 8.578291 7.294769 43 H 7.681290 8.933842 9.315374 8.523735 7.202655 31 32 33 34 35 31 C 0.000000 32 H 15.380761 0.000000 33 H 12.898184 4.166355 0.000000 34 H 12.076816 5.303446 3.957786 0.000000 35 H 13.407353 6.284203 7.445078 4.263934 0.000000 36 H 8.646448 6.848685 5.483535 4.529481 5.870597 37 H 6.602550 10.762449 7.300528 7.048938 10.136025 38 H 4.579712 12.525902 9.273608 8.963570 11.557866 39 H 2.673615 14.660911 11.612280 11.139902 13.273621 40 H 2.676769 13.380857 11.435550 10.346676 11.142897 41 H 4.597007 10.975154 9.025574 7.928286 9.006697 42 H 10.902815 4.597869 3.841439 4.557420 6.195139 43 H 10.688750 5.142037 2.767932 4.532020 7.280285 36 37 38 39 40 36 H 0.000000 37 H 5.544571 0.000000 38 H 6.603613 2.230220 0.000000 39 H 8.325503 4.665984 2.449878 0.000000 40 H 6.564538 6.323966 4.954848 4.300729 0.000000 41 H 4.140595 4.798666 4.300109 4.955768 2.474198 42 H 2.699280 7.103338 8.454607 10.368962 8.927417 43 H 3.313943 6.062002 7.624361 9.740299 9.067535 41 42 43 41 H 0.000000 42 H 6.582855 0.000000 43 H 6.718645 1.777489 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3085918 0.0578551 0.0546963 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7896559218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.28D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.73D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= -0.003621 0.001883 -0.000338 Rot= 1.000000 -0.000016 0.000066 0.000160 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2332 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3242 998. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.01132 SCF Done: E(RB3LYP) = -1755.11176945 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000395743 -0.000074449 0.000054593 2 9 0.000066150 0.000049101 0.000018128 3 9 0.000129201 0.000109172 0.000225647 4 8 -0.000007865 0.000076564 0.000092648 5 1 -0.000018803 -0.000005895 -0.000115965 6 7 0.000004989 0.000355520 0.000222787 7 7 0.000109197 -0.000321373 -0.000144769 8 7 -0.000080970 -0.000103955 0.000365467 9 7 0.000086434 -0.000029986 0.000146546 10 7 0.000007989 -0.000107803 -0.000017106 11 6 0.000016024 0.000193129 -0.000549386 12 6 -0.000037057 -0.000130352 0.000158691 13 6 -0.000129967 -0.000034005 -0.000155321 14 6 0.000239004 -0.000042992 -0.000118713 15 6 0.000098445 0.000007874 0.000171698 16 6 -0.000073784 -0.000049003 0.000094869 17 6 -0.000072720 -0.000023059 0.000038063 18 6 0.000078941 -0.000045126 0.000023197 19 6 0.000010468 0.000026285 0.000076983 20 6 -0.000246095 -0.000117433 -0.000424871 21 6 -0.000144592 0.000052437 0.000147558 22 6 -0.000382205 0.000051738 -0.000114764 23 6 -0.000322851 0.000011004 -0.000046680 24 6 0.000192489 0.000096556 -0.000113316 25 6 0.000060699 -0.000097553 0.000008093 26 6 -0.000040307 0.000090194 0.000019589 27 6 0.000032584 0.000004408 -0.000147266 28 6 -0.000017021 -0.000046681 0.000101047 29 6 0.000013567 -0.000081255 -0.000043546 30 6 -0.000033036 0.000061127 0.000067390 31 6 -0.000001622 0.000200532 -0.000030095 32 1 0.000024530 0.000039163 -0.000062090 33 1 -0.000013931 -0.000043110 0.000038622 34 1 0.000007996 -0.000039311 -0.000061405 35 1 -0.000020428 0.000040791 -0.000004829 36 1 0.000075770 0.000003419 -0.000000099 37 1 -0.000015278 -0.000019334 0.000026593 38 1 0.000008694 -0.000065257 -0.000003167 39 1 -0.000000705 -0.000034316 0.000023997 40 1 -0.000003769 0.000042680 0.000005023 41 1 0.000008661 0.000007814 -0.000010446 42 1 0.000022253 0.000003771 0.000018318 43 1 -0.000026824 -0.000011032 0.000018286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549386 RMS 0.000128873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432166 RMS 0.000077758 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 2 3 4 5 DE= -1.07D-05 DEPred=-1.93D-05 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 4.2426D-01 1.0374D-01 Trust test= 5.54D-01 RLast= 3.46D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00237 0.00824 0.00931 0.01068 0.01088 Eigenvalues --- 0.01334 0.01440 0.01509 0.01612 0.01661 Eigenvalues --- 0.01690 0.01753 0.01772 0.01779 0.01973 Eigenvalues --- 0.02044 0.02055 0.02080 0.02115 0.02121 Eigenvalues --- 0.02156 0.02157 0.02163 0.02183 0.02189 Eigenvalues --- 0.02192 0.02192 0.02216 0.02226 0.02269 Eigenvalues --- 0.02291 0.02395 0.02454 0.02476 0.02503 Eigenvalues --- 0.03197 0.03624 0.04642 0.05421 0.06133 Eigenvalues --- 0.06900 0.07367 0.09509 0.12871 0.14694 Eigenvalues --- 0.15755 0.15982 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16026 Eigenvalues --- 0.16340 0.17295 0.20698 0.22001 0.22051 Eigenvalues --- 0.22152 0.22885 0.23453 0.23499 0.23664 Eigenvalues --- 0.23731 0.23842 0.24663 0.24933 0.24967 Eigenvalues --- 0.24985 0.24993 0.24998 0.24999 0.25087 Eigenvalues --- 0.25499 0.26415 0.26819 0.27854 0.32866 Eigenvalues --- 0.33581 0.34374 0.34585 0.35011 0.35146 Eigenvalues --- 0.35274 0.35352 0.35529 0.35548 0.35673 Eigenvalues --- 0.35717 0.35826 0.35987 0.36103 0.36111 Eigenvalues --- 0.38531 0.40757 0.41020 0.41448 0.42175 Eigenvalues --- 0.42746 0.43156 0.43819 0.45035 0.45242 Eigenvalues --- 0.45332 0.45956 0.46421 0.46637 0.47494 Eigenvalues --- 0.48014 0.48293 0.49775 0.51170 0.52073 Eigenvalues --- 0.52780 0.53287 0.53920 0.54261 0.54970 Eigenvalues --- 0.59783 0.63898 1.30675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.14589099D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91926 0.32402 -0.13918 -0.07401 -0.03010 Iteration 1 RMS(Cart)= 0.00482612 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38129 0.00006 -0.00026 0.00021 -0.00005 3.38124 R2 3.21121 0.00002 -0.00022 0.00017 -0.00005 3.21116 R3 2.57006 -0.00007 0.00028 -0.00017 0.00011 2.57017 R4 2.60596 0.00027 0.00048 0.00061 0.00109 2.60706 R5 1.82367 0.00003 0.00006 0.00013 0.00019 1.82386 R6 2.68723 -0.00006 -0.00034 -0.00016 -0.00050 2.68673 R7 2.57743 -0.00005 -0.00006 -0.00014 -0.00021 2.57722 R8 2.49411 0.00020 -0.00029 0.00045 0.00016 2.49427 R9 2.57340 0.00028 -0.00049 0.00071 0.00022 2.57362 R10 2.49484 -0.00000 0.00006 0.00001 0.00007 2.49491 R11 2.55633 -0.00008 0.00015 -0.00023 -0.00008 2.55625 R12 2.73825 -0.00002 0.00001 -0.00007 -0.00005 2.73820 R13 2.53688 -0.00001 0.00024 0.00002 0.00026 2.53714 R14 2.53784 -0.00015 -0.00014 -0.00032 -0.00045 2.53739 R15 2.18408 -0.00005 -0.00000 -0.00005 -0.00006 2.18402 R16 2.03928 0.00008 -0.00006 0.00033 0.00027 2.03955 R17 2.03725 0.00006 0.00001 0.00022 0.00023 2.03748 R18 2.94714 -0.00010 0.00003 -0.00051 -0.00048 2.94666 R19 2.05273 0.00001 -0.00010 0.00009 -0.00001 2.05272 R20 2.06218 0.00000 -0.00001 0.00006 0.00006 2.06224 R21 2.97820 -0.00011 0.00018 -0.00092 -0.00074 2.97746 R22 2.80079 0.00011 0.00003 0.00033 0.00036 2.80115 R23 2.64655 0.00003 0.00017 0.00009 0.00026 2.64680 R24 2.63887 -0.00000 -0.00003 -0.00032 -0.00035 2.63852 R25 2.61954 0.00001 -0.00006 0.00006 -0.00000 2.61954 R26 2.04314 0.00004 0.00003 0.00017 0.00021 2.04334 R27 2.63685 0.00002 -0.00033 -0.00000 -0.00033 2.63652 R28 2.60358 -0.00005 0.00036 -0.00010 0.00025 2.60383 R29 2.05278 0.00004 0.00006 0.00017 0.00023 2.05301 R30 2.57373 -0.00012 0.00020 -0.00024 -0.00004 2.57369 R31 2.61464 -0.00007 -0.00003 -0.00012 -0.00015 2.61449 R32 2.04667 0.00000 -0.00002 0.00007 0.00005 2.04672 R33 2.64811 0.00001 0.00023 0.00002 0.00026 2.64837 R34 2.03893 0.00003 0.00004 0.00015 0.00019 2.03912 R35 2.78857 -0.00004 0.00005 -0.00012 -0.00007 2.78850 R36 2.65158 -0.00006 0.00002 -0.00015 -0.00012 2.65146 R37 2.65191 0.00005 -0.00012 0.00007 -0.00005 2.65187 R38 2.62108 -0.00006 0.00012 -0.00010 0.00002 2.62110 R39 2.04592 0.00007 0.00003 0.00028 0.00031 2.04623 R40 2.65005 0.00004 -0.00008 0.00006 -0.00003 2.65002 R41 2.04561 0.00004 0.00006 0.00019 0.00025 2.04586 R42 2.65095 -0.00001 -0.00003 -0.00004 -0.00006 2.65088 R43 2.70260 -0.00001 0.00010 0.00002 0.00012 2.70272 R44 2.62037 -0.00005 0.00011 -0.00005 0.00006 2.62044 R45 2.04587 0.00004 0.00004 0.00019 0.00024 2.04611 R46 2.04419 0.00001 0.00008 0.00010 0.00019 2.04437 A1 1.55083 -0.00006 0.00022 -0.00015 0.00007 1.55090 A2 1.91560 0.00001 0.00044 0.00029 0.00073 1.91633 A3 1.79379 0.00038 -0.00117 0.00206 0.00089 1.79469 A4 1.79029 0.00035 -0.00118 0.00212 0.00094 1.79122 A5 1.90832 -0.00017 0.00049 -0.00094 -0.00046 1.90786 A6 2.11245 0.00014 -0.00029 0.00063 0.00034 2.11279 A7 2.26231 0.00003 -0.00020 0.00032 0.00012 2.26243 A8 1.96961 -0.00004 0.00023 -0.00013 0.00011 1.96971 A9 2.00631 -0.00043 0.00146 -0.00258 -0.00112 2.00519 A10 2.15269 0.00022 -0.00072 0.00130 0.00057 2.15326 A11 2.12417 0.00021 -0.00074 0.00128 0.00054 2.12472 A12 1.92606 -0.00013 0.00040 -0.00065 -0.00025 1.92581 A13 2.21235 0.00008 -0.00044 0.00043 -0.00001 2.21234 A14 2.14477 0.00005 0.00004 0.00022 0.00026 2.14503 A15 1.97370 0.00006 -0.00019 0.00035 0.00015 1.97386 A16 1.87618 0.00000 0.00006 -0.00006 -0.00000 1.87618 A17 1.90256 -0.00002 -0.00027 0.00029 0.00002 1.90258 A18 1.92345 -0.00000 0.00017 -0.00022 -0.00004 1.92341 A19 1.87753 -0.00005 0.00001 -0.00025 -0.00025 1.87729 A20 1.90992 0.00001 0.00024 -0.00011 0.00013 1.91005 A21 1.82884 -0.00006 -0.00015 0.00040 0.00025 1.82909 A22 1.94938 -0.00000 -0.00037 -0.00007 -0.00044 1.94895 A23 1.94884 0.00004 -0.00017 0.00035 0.00018 1.94902 A24 1.94255 0.00008 0.00047 -0.00024 0.00022 1.94277 A25 1.93499 0.00010 0.00018 0.00067 0.00085 1.93583 A26 1.86110 -0.00014 0.00005 -0.00106 -0.00101 1.86009 A27 2.09649 0.00001 -0.00021 0.00056 0.00034 2.09683 A28 2.12909 0.00001 0.00045 -0.00061 -0.00017 2.12891 A29 2.05652 -0.00002 -0.00024 0.00007 -0.00017 2.05635 A30 2.08118 -0.00008 -0.00001 -0.00045 -0.00046 2.08072 A31 2.13807 0.00008 0.00017 0.00047 0.00064 2.13871 A32 2.06234 -0.00000 -0.00015 -0.00010 -0.00025 2.06208 A33 2.06146 -0.00000 -0.00003 0.00003 0.00000 2.06146 A34 2.08660 -0.00003 -0.00011 -0.00020 -0.00031 2.08629 A35 2.13374 0.00004 0.00010 0.00023 0.00032 2.13407 A36 2.04659 0.00003 0.00032 0.00013 0.00045 2.04704 A37 2.08293 0.00001 -0.00022 0.00011 -0.00011 2.08282 A38 2.15177 -0.00004 -0.00012 -0.00026 -0.00038 2.15140 A39 2.12040 -0.00007 -0.00068 -0.00043 -0.00111 2.11929 A40 2.06177 -0.00009 -0.00014 -0.00076 -0.00091 2.06086 A41 2.09587 -0.00001 -0.00045 0.00047 0.00001 2.09589 A42 2.12435 0.00010 0.00054 0.00043 0.00096 2.12532 A43 2.24309 -0.00002 0.00002 -0.00011 -0.00009 2.24301 A44 2.03880 -0.00001 -0.00014 -0.00016 -0.00030 2.03850 A45 2.00127 0.00003 0.00012 0.00026 0.00038 2.00165 A46 1.95707 0.00004 -0.00022 0.00012 -0.00010 1.95697 A47 2.19598 -0.00002 0.00002 -0.00013 -0.00011 2.19587 A48 2.12930 -0.00003 0.00018 -0.00006 0.00012 2.12942 A49 1.95098 -0.00001 -0.00004 -0.00005 -0.00008 1.95089 A50 2.09799 0.00002 0.00008 0.00014 0.00022 2.09821 A51 2.23410 -0.00000 -0.00000 -0.00009 -0.00010 2.23401 A52 1.99616 0.00007 -0.00018 0.00022 0.00004 1.99620 A53 2.09982 -0.00002 0.00004 -0.00008 -0.00004 2.09978 A54 2.18713 -0.00005 0.00011 -0.00013 -0.00001 2.18711 A55 2.12125 -0.00000 0.00025 0.00007 0.00032 2.12157 A56 2.08718 0.00000 -0.00020 0.00002 -0.00018 2.08700 A57 2.07475 -0.00000 -0.00006 -0.00008 -0.00014 2.07461 A58 2.10860 -0.00001 0.00003 0.00000 0.00004 2.10864 A59 2.10610 0.00001 -0.00001 0.00001 0.00000 2.10610 A60 2.06844 -0.00000 -0.00003 -0.00002 -0.00004 2.06840 A61 2.09180 0.00004 0.00001 0.00019 0.00020 2.09201 A62 2.09945 -0.00003 0.00009 -0.00011 -0.00003 2.09943 A63 2.09193 -0.00001 -0.00010 -0.00008 -0.00018 2.09175 A64 2.09077 -0.00004 -0.00006 -0.00026 -0.00032 2.09045 A65 2.09474 0.00006 0.00004 0.00021 0.00025 2.09499 A66 2.09767 -0.00002 0.00002 0.00005 0.00007 2.09774 A67 2.09325 0.00001 0.00005 0.00012 0.00018 2.09343 A68 2.09119 -0.00000 -0.00010 -0.00009 -0.00018 2.09100 A69 2.09875 -0.00001 0.00004 -0.00004 0.00001 2.09875 A70 2.10718 0.00000 0.00002 0.00002 0.00004 2.10722 A71 2.08022 -0.00000 -0.00007 -0.00009 -0.00016 2.08006 A72 2.09578 0.00000 0.00005 0.00007 0.00012 2.09591 A73 3.14270 -0.00020 -0.00061 -0.00664 -0.00725 3.13544 A74 3.14172 -0.00002 -0.00013 -0.00040 -0.00053 3.14119 D1 -0.01095 0.00019 0.00437 -0.00012 0.00424 -0.00671 D2 3.08725 0.00007 0.00388 -0.00194 0.00194 3.08918 D3 0.00295 -0.00019 -0.00464 0.00069 -0.00395 -0.00100 D4 3.12953 -0.00005 -0.00154 0.00031 -0.00123 3.12830 D5 -2.84047 0.00008 0.00006 0.00444 0.00450 -2.83597 D6 -0.73530 0.00013 0.00033 0.00436 0.00469 -0.73062 D7 1.34694 -0.00002 0.00003 0.00320 0.00323 1.35017 D8 0.00254 0.00005 0.00061 0.00008 0.00069 0.00323 D9 3.13784 -0.00001 0.00021 -0.00045 -0.00023 3.13761 D10 -0.00312 -0.00003 -0.00046 0.00015 -0.00031 -0.00342 D11 3.13787 -0.00002 -0.00032 -0.00037 -0.00069 3.13719 D12 -0.00112 0.00002 0.00017 0.00036 0.00053 -0.00059 D13 -3.12860 0.00002 0.00006 0.00023 0.00029 -3.12831 D14 -0.00090 -0.00004 -0.00049 -0.00027 -0.00077 -0.00167 D15 -3.13631 0.00001 -0.00010 0.00025 0.00014 -3.13617 D16 0.00282 0.00000 0.00020 -0.00034 -0.00014 0.00268 D17 -3.13820 -0.00001 0.00006 0.00016 0.00022 -3.13798 D18 3.12871 0.00001 0.00032 -0.00019 0.00013 3.12884 D19 -0.01231 -0.00000 0.00019 0.00030 0.00049 -0.01182 D20 1.77374 0.00002 0.00007 -0.00144 -0.00137 1.77237 D21 -0.35334 -0.00002 -0.00007 -0.00135 -0.00141 -0.35475 D22 -2.42197 -0.00002 -0.00024 -0.00134 -0.00157 -2.42354 D23 -1.35056 0.00001 -0.00008 -0.00159 -0.00166 -1.35222 D24 2.80554 -0.00003 -0.00021 -0.00149 -0.00170 2.80384 D25 0.73692 -0.00002 -0.00038 -0.00148 -0.00186 0.73505 D26 0.01630 -0.00014 -0.00285 -0.00051 -0.00336 0.01295 D27 -3.08380 -0.00002 -0.00237 0.00123 -0.00115 -3.08495 D28 -0.01437 -0.00000 -0.00075 0.00107 0.00032 -0.01405 D29 3.13997 0.00003 0.00091 0.00010 0.00101 3.14097 D30 1.13616 -0.00006 -0.00119 -0.00218 -0.00337 1.13278 D31 -0.97354 -0.00006 -0.00091 -0.00221 -0.00312 -0.97666 D32 -3.04204 0.00000 -0.00139 -0.00116 -0.00255 -3.04460 D33 -3.04670 -0.00001 -0.00113 -0.00218 -0.00330 -3.05000 D34 1.12680 -0.00002 -0.00085 -0.00220 -0.00305 1.12374 D35 -0.94171 0.00005 -0.00133 -0.00116 -0.00248 -0.94419 D36 -0.96564 -0.00004 -0.00073 -0.00259 -0.00332 -0.96896 D37 -3.07533 -0.00004 -0.00045 -0.00262 -0.00307 -3.07840 D38 1.13935 0.00002 -0.00093 -0.00157 -0.00250 1.13684 D39 -0.04539 -0.00000 -0.00058 0.00017 -0.00040 -0.04579 D40 -3.13582 -0.00003 -0.00010 -0.00015 -0.00025 -3.13607 D41 1.99201 -0.00003 -0.00070 0.00047 -0.00022 1.99178 D42 -1.09842 -0.00006 -0.00022 0.00015 -0.00007 -1.09849 D43 -2.17882 0.00004 -0.00018 0.00048 0.00030 -2.17852 D44 1.01394 0.00001 0.00030 0.00016 0.00046 1.01439 D45 0.10891 0.00003 -0.00042 -0.00100 -0.00142 0.10749 D46 -3.02518 0.00002 -0.00007 -0.00085 -0.00092 -3.02610 D47 -1.92333 0.00002 -0.00024 -0.00214 -0.00238 -1.92571 D48 1.22576 0.00001 0.00011 -0.00199 -0.00188 1.22389 D49 2.24268 -0.00005 -0.00093 -0.00157 -0.00251 2.24016 D50 -0.89141 -0.00005 -0.00058 -0.00142 -0.00201 -0.89342 D51 -3.11265 -0.00002 0.00060 -0.00051 0.00008 -3.11257 D52 -0.03289 -0.00005 0.00072 -0.00217 -0.00145 -0.03434 D53 -0.02013 0.00001 0.00016 -0.00022 -0.00007 -0.02019 D54 3.05963 -0.00002 0.00029 -0.00188 -0.00160 3.05803 D55 0.06643 -0.00005 0.00072 -0.00194 -0.00122 0.06521 D56 -3.12762 0.00004 -0.00085 0.00115 0.00029 -3.12733 D57 -3.02512 -0.00008 0.00119 -0.00227 -0.00108 -3.02620 D58 0.06402 0.00001 -0.00039 0.00082 0.00043 0.06445 D59 -3.13817 -0.00003 0.00096 -0.00125 -0.00029 -3.13846 D60 -0.05340 -0.00001 0.00000 -0.00002 -0.00002 -0.05342 D61 0.06257 -0.00000 0.00083 0.00032 0.00115 0.06372 D62 -3.13584 0.00002 -0.00013 0.00155 0.00141 -3.13442 D63 -3.11687 0.00002 -0.00088 0.00099 0.00011 -3.11676 D64 0.08863 0.00003 -0.00059 0.00131 0.00073 0.08936 D65 0.08234 -0.00001 0.00009 -0.00026 -0.00017 0.08217 D66 -2.99535 0.00000 0.00038 0.00006 0.00044 -2.99491 D67 -0.03791 0.00003 -0.00033 0.00085 0.00052 -0.03739 D68 3.03704 0.00002 -0.00063 0.00053 -0.00010 3.03693 D69 3.05332 0.00006 -0.00111 0.00195 0.00084 3.05417 D70 -0.03481 -0.00003 0.00048 -0.00115 -0.00067 -0.03548 D71 0.05637 0.00012 0.00155 0.00242 0.00398 0.06034 D72 -3.13263 -0.00002 0.00101 0.00045 0.00145 -3.13118 D73 -3.09260 0.00012 0.00121 0.00227 0.00348 -3.08912 D74 0.00159 -0.00001 0.00066 0.00030 0.00096 0.00255 D75 0.00566 0.00016 0.00419 -0.00116 0.00302 0.00868 D76 3.13377 0.00012 0.00243 -0.00013 0.00230 3.13607 D77 -3.11947 0.00000 0.00077 -0.00074 0.00004 -3.11943 D78 0.00864 -0.00004 -0.00098 0.00029 -0.00069 0.00795 D79 -3.01075 -0.00004 -0.00117 -0.00057 -0.00174 -3.01249 D80 0.12914 -0.00003 -0.00116 -0.00032 -0.00147 0.12766 D81 0.14507 0.00000 0.00068 -0.00166 -0.00097 0.14410 D82 -2.99823 0.00001 0.00070 -0.00140 -0.00070 -2.99893 D83 -3.13975 0.00001 -0.00005 0.00026 0.00021 -3.13954 D84 0.01194 0.00001 -0.00003 0.00030 0.00027 0.01221 D85 0.00354 -0.00000 -0.00006 0.00001 -0.00005 0.00348 D86 -3.12795 -0.00000 -0.00005 0.00005 0.00001 -3.12795 D87 3.13881 -0.00001 -0.00004 -0.00020 -0.00024 3.13857 D88 -0.00079 -0.00001 0.00001 -0.00031 -0.00030 -0.00109 D89 -0.00445 0.00000 -0.00003 0.00005 0.00002 -0.00443 D90 3.13914 0.00000 0.00002 -0.00007 -0.00004 3.13910 D91 -0.00053 0.00000 0.00010 -0.00005 0.00005 -0.00048 D92 -3.13884 0.00000 0.00005 -0.00003 0.00002 -3.13882 D93 3.13118 0.00000 0.00008 -0.00009 -0.00001 3.13117 D94 -0.00713 0.00000 0.00003 -0.00007 -0.00004 -0.00717 D95 -0.00164 0.00000 -0.00004 0.00003 -0.00001 -0.00165 D96 3.14138 -0.00000 0.00002 -0.00008 -0.00006 3.14132 D97 3.13668 0.00000 0.00000 0.00002 0.00002 3.13670 D98 -0.00348 -0.00000 0.00006 -0.00010 -0.00003 -0.00351 D99 0.00074 -0.00000 -0.00005 0.00003 -0.00002 0.00071 D100 -3.14112 -0.00000 0.00003 0.00000 0.00003 -3.14109 D101 3.14090 0.00000 -0.00011 0.00014 0.00003 3.14093 D102 -0.00096 0.00000 -0.00003 0.00012 0.00009 -0.00087 D103 0.00234 -0.00000 0.00008 -0.00007 0.00002 0.00236 D104 -3.14126 0.00000 0.00003 0.00005 0.00008 -3.14118 D105 -3.13898 -0.00000 0.00000 -0.00004 -0.00004 -3.13902 D106 0.00060 0.00000 -0.00005 0.00007 0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.017004 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-5.699322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111568 5.327537 7.718820 2 9 0 -0.371538 7.461829 1.412049 3 9 0 2.938661 10.189012 4.797415 4 8 0 2.675187 5.921287 5.016374 5 1 0 1.733447 5.737452 4.912273 6 7 0 5.274565 6.048041 1.649687 7 7 0 4.963715 8.114236 2.517331 8 7 0 4.770492 7.161793 3.471423 9 7 0 1.868092 7.711319 8.754195 10 7 0 -0.037246 9.158102 15.988422 11 6 0 5.260865 7.397002 1.449464 12 6 0 4.960155 5.938141 2.926886 13 6 0 4.401624 7.523853 4.825097 14 6 0 2.883485 7.323911 5.119571 15 6 0 1.991435 8.121454 4.094537 16 6 0 1.170854 7.433051 3.192036 17 6 0 0.420314 8.152779 2.275396 18 6 0 0.403403 9.547753 2.257971 19 6 0 1.245747 10.200651 3.131331 20 6 0 2.030662 9.514438 4.007625 21 6 0 2.534689 7.831342 6.467935 22 6 0 2.170691 7.111325 7.591869 23 6 0 1.687524 5.492021 9.356092 24 6 0 1.608510 6.837521 9.740102 25 6 0 1.257535 7.320169 11.089654 26 6 0 1.131167 6.439530 12.174628 27 6 0 0.798194 6.909683 13.436344 28 6 0 0.584520 8.281105 13.636534 29 6 0 0.710861 9.170375 12.559015 30 6 0 1.045207 8.691046 11.301506 31 6 0 0.240688 8.769841 14.935934 32 1 0 5.480638 7.858365 0.498835 33 1 0 4.858523 5.024346 3.490039 34 1 0 1.140023 6.353406 3.140986 35 1 0 -0.303021 10.063498 1.613574 36 1 0 2.556374 8.905342 6.606164 37 1 0 1.504564 4.616895 9.960275 38 1 0 1.300890 5.377753 12.046883 39 1 0 0.705461 6.222858 14.268053 40 1 0 0.546455 10.229421 12.713107 41 1 0 1.143618 9.374852 10.468985 42 1 0 4.678437 8.563929 4.971933 43 1 0 4.957965 6.897738 5.524652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106080 0.000000 3 F 5.731721 5.464032 0.000000 4 O 2.823724 4.964570 4.281452 0.000000 5 H 2.861418 4.433509 4.613254 0.965146 0.000000 6 N 6.881719 5.825269 5.701954 4.255281 4.824982 7 N 6.554077 5.487459 3.688403 4.036286 4.671132 8 N 5.336174 5.547208 3.778612 2.883754 3.650814 9 N 2.610306 7.680189 4.789696 4.222194 4.321418 10 N 9.363597 14.678546 11.625723 11.756704 11.726776 11 C 7.314751 5.632901 4.939304 4.646107 5.214195 12 C 5.608022 5.748331 5.065098 3.096340 3.793901 13 C 4.294391 5.868204 3.040411 2.363343 3.212164 14 C 3.367114 4.935577 2.883684 1.421756 1.970384 15 C 4.577754 3.635174 2.380351 2.481538 2.533518 16 C 5.080345 2.355452 3.646602 2.806538 2.480076 17 C 6.361855 1.360077 4.104740 4.192489 3.809362 18 C 7.109776 2.380587 3.645205 5.091271 4.830396 19 C 6.748477 3.615618 2.375274 4.889749 4.830088 20 C 5.595503 4.089105 1.379594 3.787310 3.895170 21 C 2.830687 5.843344 2.917608 2.403140 2.728819 22 C 1.789277 6.691484 4.227400 2.881645 3.042852 23 C 1.699273 8.439650 6.663978 4.471342 4.450829 24 C 2.572683 8.582937 6.118165 4.928579 4.953150 25 C 4.007802 9.814784 7.116792 6.391505 6.394648 26 C 4.695949 10.914958 8.470473 7.341197 7.321028 27 C 6.076036 12.093667 9.485077 8.683082 8.654976 28 C 6.787841 12.289153 9.344095 9.178605 9.159855 29 C 6.336945 11.328970 8.138990 8.444322 8.444128 30 C 5.028515 10.065759 6.937743 7.059128 7.072461 31 C 8.211966 13.600778 10.586911 10.603712 10.578161 32 H 8.359659 5.936259 5.511020 5.659592 6.165885 33 H 5.051759 6.132937 5.662938 2.810900 3.506761 34 H 4.790916 2.550027 4.548706 2.461815 1.966979 35 H 8.095282 2.610361 4.545448 6.132428 5.808897 36 H 3.773134 6.134756 2.250672 3.383213 3.685377 37 H 2.428495 9.202476 7.730475 5.245375 5.175941 38 H 4.403618 10.965403 8.853547 7.184162 7.156756 39 H 6.758046 12.960394 10.507643 9.463843 9.424596 40 H 7.170840 11.671169 8.269369 9.073655 9.079634 41 H 4.988095 9.379949 6.004311 6.633535 6.667506 42 H 4.960689 6.276117 2.387084 3.316405 4.082340 43 H 3.921973 6.755391 3.929242 2.534340 3.481205 6 7 8 9 10 6 N 0.000000 7 N 2.262431 0.000000 8 N 2.193913 1.361901 0.000000 9 N 8.052614 6.974504 6.052569 0.000000 10 N 15.604075 14.407275 13.556359 7.619549 0.000000 11 C 1.363808 1.320250 2.093825 8.060323 15.574105 12 C 1.319913 2.214303 1.352708 6.830999 14.350815 13 C 3.608777 2.447505 1.448994 4.678861 12.124115 14 C 4.402863 3.423978 2.510672 3.793626 11.402931 15 C 4.588603 3.364829 3.005391 4.679299 12.110107 16 C 4.597558 3.912165 3.620640 5.612592 12.968531 17 C 5.327775 4.550001 4.619154 6.653254 13.757438 18 C 6.028782 4.787346 5.122181 6.907875 13.743045 19 C 5.972505 4.307367 4.666278 6.180671 12.962938 20 C 5.300819 3.575519 3.650907 5.080118 12.163171 21 C 5.822594 4.646232 3.798183 2.384480 9.950619 22 C 6.787793 5.878584 4.872329 1.342595 8.919999 23 C 8.518492 8.023596 6.849975 2.306549 7.771923 24 C 8.917290 8.065719 7.028486 1.342727 6.865502 25 C 10.337690 9.372889 8.390674 2.445434 5.390026 26 C 11.317923 10.524089 9.461085 3.722884 4.827095 27 C 12.637468 11.748504 10.730441 4.869273 3.502350 28 C 13.063981 11.951647 11.050100 5.080300 2.585941 29 C 12.230691 10.956168 10.153784 4.236116 3.510078 30 C 10.864188 9.635827 8.804918 2.850579 4.832910 31 C 14.466253 13.302575 12.431410 6.479414 1.155736 32 H 2.155040 2.099286 3.134612 9.012385 16.494352 33 H 2.146612 3.241087 2.139341 6.623733 14.045144 34 H 4.405867 4.255595 3.734031 5.820836 13.202609 35 H 6.872748 5.688137 6.132864 7.825277 14.405785 36 H 6.333988 4.810374 4.215316 2.552148 9.737428 37 H 9.237260 8.921577 7.697272 3.340994 7.703135 38 H 11.150833 10.569626 9.421224 4.075419 5.622933 39 H 13.421268 12.640788 11.574684 5.828366 3.482376 40 H 12.737277 11.311059 10.614215 4.874479 3.495156 41 H 10.291376 8.911290 8.186435 2.496539 5.648505 42 H 4.209796 2.511708 2.055721 4.788579 11.998072 43 H 3.979646 3.244054 2.078611 4.543036 11.813206 11 12 13 14 15 11 C 0.000000 12 C 2.097970 0.000000 13 C 3.485582 2.535674 0.000000 14 C 4.373439 3.322768 1.559307 0.000000 15 C 4.267366 3.865690 2.588408 1.575602 0.000000 16 C 4.445903 4.082140 3.621189 2.580777 1.400629 17 C 4.968330 5.093056 4.769418 3.852735 2.403888 18 C 5.373486 5.851559 5.164502 4.391473 2.815875 19 C 5.177867 5.657528 4.471426 3.861466 2.409747 20 C 4.632702 4.747613 3.201898 2.600412 1.396244 21 C 5.727629 4.691069 2.505776 1.482306 2.452000 22 C 6.881855 5.560534 3.578026 2.581767 3.644698 23 C 8.883270 7.227989 5.659028 4.768045 5.889842 24 C 9.076750 7.646065 5.694718 4.817825 5.802371 25 C 10.438670 9.069189 7.012237 6.187537 7.079006 26 C 11.532575 10.021640 8.117096 7.323016 8.297999 27 C 12.799929 11.345242 9.354971 8.584214 9.495344 28 C 13.083368 11.803907 9.632505 8.873563 9.646481 29 C 12.135465 11.012799 8.726182 7.967123 8.624818 30 C 10.793936 9.645703 7.387270 6.592773 7.291104 31 C 14.455855 13.210190 11.004313 10.268207 11.000973 32 H 1.079283 3.139044 4.471320 5.327480 5.017252 33 H 3.155206 1.078189 2.870308 3.441533 4.263530 34 H 4.575115 3.848596 3.852820 2.810043 2.181778 35 H 6.172030 6.815011 6.236775 5.472767 3.897595 36 H 6.015058 5.302786 2.913016 2.194968 2.691079 37 H 9.709413 7.947035 6.573692 5.715048 6.850245 38 H 11.491913 9.842693 8.147055 7.367482 8.440649 39 H 13.654543 12.116334 10.223680 9.468412 10.428750 40 H 12.534668 11.561399 9.187118 8.459639 8.989507 41 H 10.110162 9.124702 6.774532 5.987464 6.551594 42 H 3.756158 3.340112 1.086253 2.186618 2.861046 43 H 4.116816 2.769336 1.091290 2.156196 3.513261 16 17 18 19 20 16 C 0.000000 17 C 1.386199 0.000000 18 C 2.435862 1.395185 0.000000 19 C 2.769280 2.368068 1.377889 0.000000 20 C 2.395126 2.729093 2.389638 1.361936 0.000000 21 C 3.570742 4.706515 5.021179 4.290445 3.023240 22 C 4.523462 5.693271 6.124537 5.504167 4.317565 23 C 6.483065 7.669531 8.275340 7.817545 6.701021 24 C 6.589640 7.672258 8.048597 7.424155 6.340772 25 C 7.898901 8.892993 9.148240 8.463582 7.454374 26 C 9.037456 10.071510 10.417810 9.794915 8.772918 27 C 10.264435 11.236317 11.492227 10.827006 9.859233 28 C 10.495262 11.363049 11.450279 10.699587 9.814700 29 C 9.537829 10.337926 10.312538 9.498883 8.659476 30 C 8.207427 9.063713 9.106667 8.310889 7.406066 31 C 11.856279 12.676839 12.702849 11.933399 11.098936 32 H 5.099849 5.371194 5.632664 5.509142 5.191966 33 H 4.414699 5.564185 6.467403 6.322576 5.331568 34 H 1.081290 2.122491 3.395022 3.848710 3.396531 35 H 3.403396 2.147572 1.086405 2.172805 3.388070 36 H 3.967818 4.887193 4.894360 3.933196 2.720254 37 H 7.338335 8.528507 9.211482 8.824953 7.726367 38 H 9.091175 10.195986 10.677883 10.136590 9.070524 39 H 11.151651 12.150297 12.465482 11.838130 10.856659 40 H 9.942854 10.643033 10.478311 9.607302 8.859994 41 H 7.531622 8.315740 8.246124 7.384682 6.523458 42 H 4.092684 5.056873 5.158431 4.224930 2.973898 43 H 4.479941 5.720408 6.199824 5.515232 4.209227 21 22 23 24 25 21 C 0.000000 22 C 1.383527 0.000000 23 C 3.812029 2.442965 0.000000 24 C 3.542960 2.237391 1.401456 0.000000 25 C 4.822107 3.621046 2.555828 1.475610 0.000000 26 C 6.039318 4.746956 3.025136 2.512602 1.403090 27 C 7.240414 6.006854 4.410117 3.784709 2.426199 28 C 7.442732 6.357854 5.226643 4.279565 2.804094 29 C 6.497739 5.571654 4.974221 3.767526 2.425105 30 C 5.130406 4.186126 3.798813 2.488142 1.403307 31 C 8.823278 7.772444 6.631145 5.709770 4.234312 32 H 6.656538 7.862884 9.921607 10.071569 11.414451 33 H 4.706091 5.329627 6.684648 7.274165 8.717343 34 H 3.898458 4.631099 6.298356 6.633414 8.008106 35 H 6.049788 7.111581 9.209086 8.949934 9.987857 36 H 1.083075 2.082994 4.468530 3.872453 4.929649 37 H 4.856982 3.503606 1.079054 2.233934 2.940104 38 H 6.218282 4.858907 2.720827 2.747143 2.165905 39 H 8.171606 6.892584 5.062206 4.657859 3.407506 40 H 6.978971 6.211904 5.917310 4.633757 3.406609 41 H 4.508426 3.802135 4.075628 2.680568 2.149403 42 H 2.714841 3.906778 6.132131 5.927931 7.118710 43 H 2.762909 3.476765 5.229890 5.384467 6.696333 26 27 28 29 30 26 C 0.000000 27 C 1.387026 0.000000 28 C 2.414000 1.402331 0.000000 29 C 2.789610 2.426533 1.402786 0.000000 30 C 2.416414 2.791380 2.415085 1.386676 0.000000 31 C 3.721306 2.453523 1.430218 2.455857 3.723241 32 H 12.540140 13.791461 14.026753 13.035339 11.707438 33 H 9.556045 10.907325 11.481504 10.799952 9.434251 34 H 9.034057 10.316040 10.685558 9.839652 8.489267 35 H 11.257260 12.285647 12.186723 11.028522 9.877114 36 H 6.254536 7.329748 7.328300 6.237996 4.937184 37 H 2.892193 4.223610 5.271413 5.302602 4.313771 38 H 1.082818 2.128406 3.386685 3.872260 3.405712 39 H 2.147232 1.082621 2.156346 3.407154 3.873988 40 H 3.872354 3.406921 2.156409 1.082753 2.146617 41 H 3.394921 3.873189 3.397387 2.144135 1.081835 42 H 8.305119 9.457223 9.587255 8.583312 7.299317 43 H 7.686124 8.938607 9.318978 8.525551 7.204004 31 32 33 34 35 31 C 0.000000 32 H 15.385632 0.000000 33 H 12.898125 4.167253 0.000000 34 H 12.073473 5.299698 3.964276 0.000000 35 H 13.396061 6.289353 7.453570 4.263818 0.000000 36 H 8.646723 6.851784 5.483818 4.530551 5.868852 37 H 6.603145 10.762673 7.299247 7.046351 10.129179 38 H 4.580055 12.529211 9.273684 8.960624 11.549142 39 H 2.673799 14.665216 11.612491 11.136315 13.262858 40 H 2.676720 13.384936 11.434672 10.344144 11.133229 41 H 4.597277 10.977858 9.024029 7.926457 8.999184 42 H 10.909507 4.598907 3.841496 4.556221 6.192108 43 H 10.692506 5.143426 2.767514 4.533745 7.279872 36 37 38 39 40 36 H 0.000000 37 H 5.545010 0.000000 38 H 6.604661 2.230318 0.000000 39 H 8.326232 4.666330 2.449966 0.000000 40 H 6.564123 6.324279 4.954969 4.300662 0.000000 41 H 4.139771 4.798669 4.300151 4.955802 2.474465 42 H 2.700079 7.108876 8.462533 10.377043 8.931569 43 H 3.311764 6.066545 7.630468 9.746092 9.068374 41 42 43 41 H 0.000000 42 H 6.585600 0.000000 43 H 6.718017 1.777591 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3084549 0.0578818 0.0547013 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.8321336377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.74D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.003897 -0.001152 0.000713 Rot= 1.000000 -0.000000 -0.000003 -0.000122 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 947 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3221 1096. Error on total polarization charges = 0.01132 SCF Done: E(RB3LYP) = -1755.11177339 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015613 -0.000083925 -0.000042844 2 9 0.000073866 0.000027690 0.000042174 3 9 0.000012935 0.000093572 0.000003501 4 8 -0.000019395 -0.000158566 0.000155154 5 1 0.000095275 0.000067085 -0.000048140 6 7 -0.000019517 -0.000000975 0.000078839 7 7 -0.000023056 0.000060075 -0.000049767 8 7 0.000011823 -0.000061424 0.000037919 9 7 0.000012291 0.000035368 -0.000089103 10 7 -0.000001183 0.000186258 -0.000057139 11 6 0.000024459 0.000049250 -0.000026135 12 6 -0.000013914 -0.000111512 -0.000013751 13 6 -0.000035927 0.000009265 -0.000079412 14 6 0.000018998 -0.000019691 -0.000154811 15 6 0.000011066 -0.000066635 0.000009838 16 6 -0.000007870 -0.000010122 0.000054292 17 6 -0.000088725 -0.000148029 -0.000032251 18 6 0.000018129 0.000186965 0.000019076 19 6 0.000024816 -0.000060591 0.000036051 20 6 -0.000133662 0.000100937 -0.000147366 21 6 -0.000010521 0.000040392 0.000106214 22 6 -0.000095792 0.000040079 0.000074795 23 6 -0.000034293 0.000013403 0.000049621 24 6 0.000048017 -0.000049878 -0.000062101 25 6 0.000011860 -0.000033184 0.000009378 26 6 -0.000012061 -0.000038932 0.000039466 27 6 0.000007565 -0.000103801 0.000034718 28 6 -0.000009236 0.000253070 -0.000056497 29 6 0.000020529 0.000022760 -0.000076134 30 6 -0.000029313 0.000143263 0.000036077 31 6 0.000018074 -0.000418209 0.000072445 32 1 -0.000010890 -0.000006556 0.000048094 33 1 0.000013578 0.000034021 -0.000012434 34 1 -0.000006484 0.000028039 -0.000008407 35 1 0.000027310 -0.000009359 0.000026538 36 1 0.000019231 -0.000033649 0.000015337 37 1 0.000018493 0.000028948 -0.000017362 38 1 -0.000013881 0.000039744 0.000017625 39 1 0.000009134 0.000011648 -0.000049194 40 1 0.000011467 -0.000032472 -0.000026298 41 1 -0.000008705 -0.000023553 0.000052541 42 1 0.000035763 -0.000000399 0.000051979 43 1 0.000014130 -0.000000371 -0.000022524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418209 RMS 0.000073448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426784 RMS 0.000049874 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 2 3 4 5 6 DE= -3.94D-06 DEPred=-5.70D-06 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 4.2426D-01 5.7047D-02 Trust test= 6.92D-01 RLast= 1.90D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00235 0.00650 0.00842 0.01061 0.01087 Eigenvalues --- 0.01233 0.01448 0.01510 0.01612 0.01690 Eigenvalues --- 0.01745 0.01758 0.01773 0.01905 0.01976 Eigenvalues --- 0.02051 0.02055 0.02115 0.02121 0.02154 Eigenvalues --- 0.02156 0.02158 0.02165 0.02183 0.02189 Eigenvalues --- 0.02192 0.02212 0.02226 0.02263 0.02290 Eigenvalues --- 0.02384 0.02454 0.02471 0.02502 0.02729 Eigenvalues --- 0.03202 0.04311 0.05051 0.05453 0.06184 Eigenvalues --- 0.07060 0.07513 0.09525 0.12875 0.14715 Eigenvalues --- 0.15738 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16020 0.16118 Eigenvalues --- 0.16393 0.17057 0.20554 0.21999 0.22096 Eigenvalues --- 0.22145 0.22945 0.23486 0.23611 0.23666 Eigenvalues --- 0.23789 0.23943 0.24791 0.24932 0.24968 Eigenvalues --- 0.24988 0.24996 0.24998 0.25087 0.25384 Eigenvalues --- 0.26236 0.26413 0.26927 0.28295 0.33094 Eigenvalues --- 0.33591 0.34348 0.34585 0.35114 0.35163 Eigenvalues --- 0.35305 0.35449 0.35531 0.35553 0.35707 Eigenvalues --- 0.35739 0.35860 0.36035 0.36107 0.36217 Eigenvalues --- 0.38679 0.40982 0.41110 0.41451 0.42181 Eigenvalues --- 0.42749 0.43189 0.43779 0.45166 0.45243 Eigenvalues --- 0.45738 0.45977 0.46425 0.46714 0.47504 Eigenvalues --- 0.48192 0.48581 0.49816 0.51035 0.52074 Eigenvalues --- 0.52828 0.53278 0.53827 0.54586 0.55392 Eigenvalues --- 0.59717 0.63765 1.30676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.02808636D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12473 0.14545 0.00875 -0.12901 -0.07636 RFO-DIIS coefs: -0.07356 Iteration 1 RMS(Cart)= 0.00390188 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38124 0.00005 -0.00062 0.00059 -0.00003 3.38121 R2 3.21116 -0.00000 -0.00061 0.00052 -0.00009 3.21107 R3 2.57017 -0.00008 0.00070 -0.00061 0.00008 2.57026 R4 2.60706 0.00006 0.00148 -0.00061 0.00087 2.60792 R5 1.82386 -0.00010 0.00013 -0.00009 0.00005 1.82391 R6 2.68673 0.00007 -0.00085 0.00052 -0.00032 2.68641 R7 2.57722 0.00004 -0.00019 0.00008 -0.00011 2.57711 R8 2.49427 -0.00005 -0.00019 0.00018 -0.00000 2.49427 R9 2.57362 0.00004 -0.00062 0.00067 0.00005 2.57367 R10 2.49491 -0.00004 0.00015 -0.00012 0.00003 2.49494 R11 2.55625 0.00002 0.00006 -0.00006 0.00000 2.55625 R12 2.73820 -0.00005 0.00013 -0.00022 -0.00009 2.73811 R13 2.53714 -0.00010 0.00057 -0.00043 0.00015 2.53728 R14 2.53739 -0.00002 -0.00050 0.00017 -0.00034 2.53705 R15 2.18402 0.00001 -0.00002 -0.00001 -0.00003 2.18399 R16 2.03955 -0.00005 0.00003 0.00006 0.00010 2.03965 R17 2.03748 -0.00004 0.00008 0.00001 0.00010 2.03758 R18 2.94666 -0.00001 -0.00011 -0.00019 -0.00031 2.94636 R19 2.05272 0.00002 -0.00015 0.00014 -0.00001 2.05271 R20 2.06224 -0.00001 -0.00000 0.00003 0.00003 2.06227 R21 2.97746 0.00011 -0.00023 -0.00004 -0.00027 2.97719 R22 2.80115 0.00004 0.00017 0.00010 0.00027 2.80142 R23 2.64680 -0.00002 0.00035 -0.00016 0.00019 2.64700 R24 2.63852 0.00019 -0.00036 0.00028 -0.00008 2.63844 R25 2.61954 0.00001 -0.00012 0.00011 -0.00001 2.61953 R26 2.04334 -0.00003 0.00009 0.00001 0.00010 2.04344 R27 2.63652 0.00012 -0.00071 0.00053 -0.00018 2.63634 R28 2.60383 -0.00009 0.00090 -0.00071 0.00019 2.60402 R29 2.05301 -0.00004 0.00017 -0.00006 0.00011 2.05312 R30 2.57369 -0.00010 0.00038 -0.00044 -0.00006 2.57363 R31 2.61449 -0.00006 -0.00017 0.00000 -0.00016 2.61433 R32 2.04672 -0.00003 0.00004 -0.00004 0.00000 2.04672 R33 2.64837 -0.00003 0.00064 -0.00044 0.00021 2.64857 R34 2.03912 -0.00004 0.00011 -0.00003 0.00008 2.03920 R35 2.78850 0.00000 0.00005 -0.00008 -0.00003 2.78847 R36 2.65146 0.00001 -0.00001 -0.00005 -0.00006 2.65139 R37 2.65187 0.00009 -0.00022 0.00024 0.00002 2.65188 R38 2.62110 -0.00009 0.00021 -0.00025 -0.00004 2.62106 R39 2.04623 -0.00004 0.00013 0.00001 0.00015 2.04638 R40 2.65002 0.00004 -0.00016 0.00015 -0.00001 2.65002 R41 2.04586 -0.00005 0.00016 -0.00004 0.00011 2.04597 R42 2.65088 0.00003 -0.00006 0.00005 -0.00001 2.65087 R43 2.70272 -0.00007 0.00022 -0.00019 0.00003 2.70275 R44 2.62044 -0.00009 0.00021 -0.00022 -0.00001 2.62043 R45 2.04611 -0.00004 0.00012 -0.00001 0.00011 2.04622 R46 2.04437 -0.00006 0.00018 -0.00011 0.00007 2.04444 A1 1.55090 -0.00007 0.00042 -0.00042 -0.00001 1.55089 A2 1.91633 -0.00008 0.00102 -0.00065 0.00037 1.91669 A3 1.79469 0.00004 -0.00116 0.00148 0.00032 1.79501 A4 1.79122 -0.00004 -0.00109 0.00132 0.00024 1.79146 A5 1.90786 0.00004 0.00045 -0.00054 -0.00009 1.90778 A6 2.11279 -0.00003 -0.00019 0.00026 0.00007 2.11286 A7 2.26243 -0.00001 -0.00025 0.00028 0.00002 2.26245 A8 1.96971 -0.00007 0.00035 -0.00036 -0.00001 1.96970 A9 2.00519 0.00000 0.00138 -0.00171 -0.00033 2.00485 A10 2.15326 0.00001 -0.00068 0.00090 0.00022 2.15348 A11 2.12472 -0.00002 -0.00070 0.00081 0.00012 2.12483 A12 1.92581 -0.00005 0.00042 -0.00056 -0.00014 1.92567 A13 2.21234 0.00003 -0.00058 0.00052 -0.00006 2.21228 A14 2.14503 0.00002 0.00017 0.00004 0.00020 2.14524 A15 1.97386 -0.00001 -0.00035 0.00037 0.00002 1.97388 A16 1.87618 0.00003 -0.00016 0.00031 0.00015 1.87633 A17 1.90258 -0.00003 -0.00014 -0.00003 -0.00017 1.90241 A18 1.92341 0.00001 0.00003 0.00005 0.00008 1.92349 A19 1.87729 0.00002 0.00009 -0.00020 -0.00010 1.87718 A20 1.91005 -0.00002 0.00056 -0.00054 0.00002 1.91007 A21 1.82909 -0.00005 0.00016 -0.00011 0.00005 1.82914 A22 1.94895 0.00006 -0.00035 0.00034 -0.00001 1.94894 A23 1.94902 -0.00004 0.00015 -0.00037 -0.00022 1.94880 A24 1.94277 0.00005 0.00055 -0.00008 0.00047 1.94324 A25 1.93583 0.00004 0.00027 0.00032 0.00059 1.93642 A26 1.86009 -0.00006 -0.00073 -0.00009 -0.00083 1.85927 A27 2.09683 -0.00008 0.00014 0.00000 0.00014 2.09696 A28 2.12891 0.00015 0.00029 -0.00012 0.00016 2.12908 A29 2.05635 -0.00007 -0.00046 0.00019 -0.00028 2.05607 A30 2.08072 0.00002 -0.00041 0.00015 -0.00026 2.08045 A31 2.13871 0.00000 0.00061 -0.00013 0.00048 2.13919 A32 2.06208 -0.00002 -0.00020 -0.00007 -0.00027 2.06181 A33 2.06146 -0.00002 -0.00012 0.00008 -0.00004 2.06142 A34 2.08629 0.00002 -0.00035 0.00017 -0.00019 2.08610 A35 2.13407 0.00000 0.00042 -0.00017 0.00024 2.13431 A36 2.04704 -0.00001 0.00092 -0.00058 0.00034 2.04737 A37 2.08282 0.00002 -0.00052 0.00043 -0.00009 2.08273 A38 2.15140 -0.00000 -0.00042 0.00015 -0.00027 2.15113 A39 2.11929 0.00003 -0.00215 0.00127 -0.00087 2.11842 A40 2.06086 0.00008 -0.00105 0.00052 -0.00054 2.06032 A41 2.09589 -0.00012 -0.00071 0.00044 -0.00027 2.09561 A42 2.12532 0.00004 0.00170 -0.00086 0.00084 2.12615 A43 2.24301 -0.00009 0.00009 -0.00032 -0.00023 2.24277 A44 2.03850 0.00006 -0.00050 0.00039 -0.00011 2.03839 A45 2.00165 0.00003 0.00041 -0.00006 0.00034 2.00199 A46 1.95697 0.00008 -0.00039 0.00040 0.00001 1.95698 A47 2.19587 -0.00004 0.00008 -0.00021 -0.00013 2.19574 A48 2.12942 -0.00004 0.00034 -0.00026 0.00008 2.12950 A49 1.95089 0.00001 -0.00008 0.00005 -0.00003 1.95086 A50 2.09821 -0.00000 0.00020 -0.00007 0.00013 2.09834 A51 2.23401 -0.00000 -0.00011 0.00002 -0.00009 2.23391 A52 1.99620 0.00004 -0.00029 0.00034 0.00005 1.99625 A53 2.09978 0.00002 0.00016 -0.00013 0.00004 2.09982 A54 2.18711 -0.00006 0.00012 -0.00021 -0.00009 2.18703 A55 2.12157 -0.00007 0.00044 -0.00031 0.00013 2.12170 A56 2.08700 0.00005 -0.00036 0.00029 -0.00007 2.08693 A57 2.07461 0.00002 -0.00008 0.00002 -0.00006 2.07455 A58 2.10864 0.00000 0.00004 -0.00000 0.00004 2.10868 A59 2.10610 0.00001 -0.00000 0.00004 0.00004 2.10614 A60 2.06840 -0.00001 -0.00004 -0.00004 -0.00008 2.06832 A61 2.09201 -0.00002 0.00006 0.00002 0.00008 2.09209 A62 2.09943 -0.00001 0.00015 -0.00017 -0.00002 2.09940 A63 2.09175 0.00003 -0.00021 0.00015 -0.00006 2.09169 A64 2.09045 0.00004 -0.00014 -0.00001 -0.00015 2.09030 A65 2.09499 -0.00010 0.00008 -0.00013 -0.00005 2.09494 A66 2.09774 0.00007 0.00006 0.00014 0.00020 2.09794 A67 2.09343 -0.00002 0.00011 -0.00000 0.00011 2.09354 A68 2.09100 0.00003 -0.00020 0.00013 -0.00007 2.09094 A69 2.09875 -0.00001 0.00009 -0.00013 -0.00004 2.09871 A70 2.10722 -0.00002 0.00001 -0.00003 -0.00001 2.10720 A71 2.08006 0.00003 -0.00013 0.00008 -0.00006 2.08000 A72 2.09591 -0.00001 0.00012 -0.00005 0.00007 2.09598 A73 3.13544 0.00043 -0.00039 0.00963 0.00925 3.14469 A74 3.14119 0.00001 -0.00001 0.00024 0.00023 3.14141 D1 -0.00671 0.00000 0.00124 -0.00005 0.00119 -0.00552 D2 3.08918 -0.00001 0.00194 -0.00173 0.00021 3.08939 D3 -0.00100 -0.00001 -0.00125 0.00019 -0.00107 -0.00207 D4 3.12830 0.00001 -0.00055 0.00035 -0.00020 3.12810 D5 -2.83597 0.00001 0.00086 0.00264 0.00351 -2.83246 D6 -0.73062 0.00008 0.00143 0.00267 0.00409 -0.72652 D7 1.35017 0.00001 0.00036 0.00252 0.00289 1.35306 D8 0.00323 -0.00000 0.00015 -0.00004 0.00011 0.00334 D9 3.13761 0.00000 0.00021 -0.00025 -0.00004 3.13757 D10 -0.00342 -0.00000 -0.00009 -0.00003 -0.00013 -0.00355 D11 3.13719 0.00001 -0.00050 0.00028 -0.00022 3.13697 D12 -0.00059 -0.00001 0.00008 -0.00011 -0.00003 -0.00062 D13 -3.12831 -0.00001 -0.00020 0.00003 -0.00017 -3.12848 D14 -0.00167 0.00001 -0.00014 0.00010 -0.00005 -0.00172 D15 -3.13617 0.00000 -0.00020 0.00030 0.00010 -3.13607 D16 0.00268 0.00001 0.00002 0.00009 0.00010 0.00278 D17 -3.13798 -0.00000 0.00040 -0.00021 0.00019 -3.13778 D18 3.12884 0.00001 0.00032 -0.00006 0.00026 3.12909 D19 -0.01182 -0.00000 0.00070 -0.00036 0.00034 -0.01147 D20 1.77237 0.00000 -0.00111 -0.00008 -0.00120 1.77117 D21 -0.35475 -0.00002 -0.00081 -0.00060 -0.00141 -0.35617 D22 -2.42354 -0.00000 -0.00132 -0.00011 -0.00143 -2.42497 D23 -1.35222 0.00000 -0.00145 0.00009 -0.00136 -1.35358 D24 2.80384 -0.00002 -0.00115 -0.00043 -0.00158 2.80226 D25 0.73505 -0.00000 -0.00166 0.00006 -0.00159 0.73346 D26 0.01295 0.00000 -0.00086 -0.00011 -0.00098 0.01197 D27 -3.08495 0.00002 -0.00153 0.00150 -0.00004 -3.08498 D28 -0.01405 -0.00001 -0.00010 0.00026 0.00016 -0.01389 D29 3.14097 -0.00000 0.00043 -0.00012 0.00031 3.14128 D30 1.13278 0.00002 0.00009 -0.00120 -0.00111 1.13168 D31 -0.97666 -0.00005 0.00012 -0.00149 -0.00138 -0.97804 D32 -3.04460 -0.00004 0.00051 -0.00154 -0.00103 -3.04563 D33 -3.05000 0.00006 -0.00034 -0.00051 -0.00085 -3.05085 D34 1.12374 -0.00001 -0.00031 -0.00081 -0.00112 1.12263 D35 -0.94419 0.00000 0.00008 -0.00085 -0.00077 -0.94496 D36 -0.96896 0.00005 0.00042 -0.00126 -0.00084 -0.96980 D37 -3.07840 -0.00002 0.00044 -0.00155 -0.00111 -3.07951 D38 1.13684 -0.00001 0.00083 -0.00160 -0.00076 1.13608 D39 -0.04579 -0.00000 -0.00134 0.00153 0.00019 -0.04560 D40 -3.13607 -0.00002 -0.00010 -0.00010 -0.00020 -3.13627 D41 1.99178 0.00001 -0.00102 0.00156 0.00054 1.99233 D42 -1.09849 -0.00002 0.00022 -0.00007 0.00015 -1.09834 D43 -2.17852 0.00005 -0.00084 0.00185 0.00101 -2.17751 D44 1.01439 0.00003 0.00040 0.00022 0.00062 1.01501 D45 0.10749 -0.00005 -0.00291 0.00010 -0.00281 0.10467 D46 -3.02610 -0.00004 -0.00167 -0.00034 -0.00201 -3.02811 D47 -1.92571 0.00001 -0.00337 0.00026 -0.00311 -1.92882 D48 1.22389 0.00002 -0.00213 -0.00018 -0.00231 1.22158 D49 2.24016 -0.00004 -0.00372 0.00023 -0.00350 2.23666 D50 -0.89342 -0.00004 -0.00248 -0.00021 -0.00270 -0.89612 D51 -3.11257 -0.00002 0.00118 -0.00137 -0.00019 -3.11275 D52 -0.03434 -0.00002 0.00105 -0.00228 -0.00124 -0.03558 D53 -0.02019 0.00001 0.00002 0.00019 0.00020 -0.01999 D54 3.05803 0.00000 -0.00012 -0.00073 -0.00085 3.05718 D55 0.06521 0.00001 0.00017 -0.00043 -0.00026 0.06495 D56 -3.12733 0.00002 -0.00150 0.00189 0.00039 -3.12694 D57 -3.02620 -0.00001 0.00136 -0.00202 -0.00066 -3.02686 D58 0.06445 -0.00000 -0.00031 0.00030 -0.00001 0.06444 D59 -3.13846 -0.00002 0.00144 -0.00174 -0.00030 -3.13876 D60 -0.05342 -0.00000 0.00011 -0.00021 -0.00011 -0.05352 D61 0.06372 -0.00002 0.00154 -0.00086 0.00068 0.06440 D62 -3.13442 0.00000 0.00021 0.00067 0.00087 -3.13355 D63 -3.11676 0.00001 -0.00117 0.00124 0.00007 -3.11668 D64 0.08936 0.00001 -0.00080 0.00131 0.00051 0.08987 D65 0.08217 -0.00000 0.00018 -0.00030 -0.00013 0.08204 D66 -2.99491 -0.00000 0.00054 -0.00023 0.00031 -2.99460 D67 -0.03739 0.00001 -0.00050 0.00081 0.00031 -0.03708 D68 3.03693 0.00001 -0.00088 0.00074 -0.00013 3.03680 D69 3.05417 0.00001 -0.00113 0.00154 0.00040 3.05457 D70 -0.03548 -0.00000 0.00057 -0.00083 -0.00025 -0.03573 D71 0.06034 0.00000 0.00229 0.00009 0.00238 0.06273 D72 -3.13118 -0.00001 0.00305 -0.00173 0.00132 -3.12986 D73 -3.08912 -0.00000 0.00108 0.00052 0.00160 -3.08752 D74 0.00255 -0.00002 0.00183 -0.00130 0.00053 0.00308 D75 0.00868 0.00001 0.00107 -0.00030 0.00078 0.00946 D76 3.13607 0.00001 0.00051 0.00011 0.00062 3.13669 D77 -3.11943 -0.00001 0.00030 -0.00048 -0.00018 -3.11961 D78 0.00795 -0.00001 -0.00026 -0.00007 -0.00033 0.00762 D79 -3.01249 -0.00001 -0.00109 -0.00030 -0.00139 -3.01388 D80 0.12766 -0.00001 -0.00122 -0.00000 -0.00122 0.12644 D81 0.14410 -0.00001 -0.00049 -0.00073 -0.00123 0.14287 D82 -2.99893 -0.00001 -0.00062 -0.00044 -0.00106 -2.99999 D83 -3.13954 0.00000 -0.00012 0.00024 0.00012 -3.13942 D84 0.01221 -0.00000 -0.00011 0.00023 0.00012 0.01233 D85 0.00348 -0.00000 0.00001 -0.00005 -0.00004 0.00344 D86 -3.12795 -0.00000 0.00002 -0.00007 -0.00005 -3.12800 D87 3.13857 0.00000 0.00002 -0.00013 -0.00011 3.13845 D88 -0.00109 -0.00000 0.00011 -0.00028 -0.00017 -0.00126 D89 -0.00443 0.00000 -0.00010 0.00016 0.00005 -0.00438 D90 3.13910 0.00000 -0.00001 0.00001 -0.00000 3.13909 D91 -0.00048 -0.00000 0.00007 -0.00005 0.00003 -0.00045 D92 -3.13882 -0.00000 0.00004 -0.00006 -0.00002 -3.13883 D93 3.13117 0.00000 0.00006 -0.00003 0.00003 3.13120 D94 -0.00717 0.00000 0.00003 -0.00004 -0.00001 -0.00718 D95 -0.00165 0.00000 -0.00006 0.00005 -0.00001 -0.00166 D96 3.14132 -0.00000 0.00003 -0.00011 -0.00008 3.14124 D97 3.13670 0.00000 -0.00002 0.00005 0.00003 3.13673 D98 -0.00351 -0.00000 0.00006 -0.00010 -0.00004 -0.00355 D99 0.00071 0.00000 -0.00004 0.00006 0.00002 0.00074 D100 -3.14109 -0.00000 0.00005 -0.00004 0.00001 -3.14107 D101 3.14093 0.00000 -0.00012 0.00021 0.00009 3.14102 D102 -0.00087 0.00000 -0.00003 0.00011 0.00008 -0.00079 D103 0.00236 -0.00000 0.00012 -0.00016 -0.00004 0.00232 D104 -3.14118 -0.00000 0.00002 -0.00001 0.00001 -3.14117 D105 -3.13902 -0.00000 0.00003 -0.00006 -0.00003 -3.13906 D106 0.00062 0.00000 -0.00007 0.00009 0.00002 0.00064 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015128 0.001800 NO RMS Displacement 0.003903 0.001200 NO Predicted change in Energy=-3.218567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114005 5.328115 7.718068 2 9 0 -0.376111 7.461636 1.419205 3 9 0 2.940022 10.189456 4.798175 4 8 0 2.679087 5.922091 5.017159 5 1 0 1.737625 5.737695 4.911332 6 7 0 5.275158 6.046266 1.648607 7 7 0 4.961683 8.112959 2.513392 8 7 0 4.771692 7.161702 3.469351 9 7 0 1.870518 7.711605 8.754253 10 7 0 -0.041918 9.166107 15.983335 11 6 0 5.258595 7.394789 1.446068 12 6 0 4.962811 5.937564 2.926413 13 6 0 4.404407 7.525190 4.823022 14 6 0 2.886959 7.324646 5.119780 15 6 0 1.992496 8.121616 4.096626 16 6 0 1.170047 7.432875 3.195927 17 6 0 0.417306 8.152648 2.281134 18 6 0 0.399794 9.547520 2.263846 19 6 0 1.243596 10.201153 3.135403 20 6 0 2.030589 9.514574 4.009496 21 6 0 2.539079 7.832064 6.468542 22 6 0 2.173478 7.111922 7.591770 23 6 0 1.687422 5.492136 9.354676 24 6 0 1.609272 6.837622 9.739313 25 6 0 1.257299 7.319792 11.088760 26 6 0 1.127485 6.438617 12.172848 27 6 0 0.793472 6.908427 13.434393 28 6 0 0.582143 8.280085 13.635434 29 6 0 0.711933 9.169870 12.558758 30 6 0 1.047287 8.690918 11.301380 31 6 0 0.237149 8.768291 14.934742 32 1 0 5.476141 7.855150 0.494382 33 1 0 4.863638 5.024286 3.490940 34 1 0 1.139831 6.353206 3.143911 35 1 0 -0.308530 10.062965 1.621198 36 1 0 2.562337 8.905990 6.607093 37 1 0 1.503221 4.616898 9.958398 38 1 0 1.295302 5.376518 12.044603 39 1 0 0.698067 6.221072 14.265441 40 1 0 0.549360 10.229176 12.713432 41 1 0 1.148365 9.375176 10.469502 42 1 0 4.680877 8.565554 4.968415 43 1 0 4.962011 6.900055 5.522474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.101286 0.000000 3 F 5.730682 5.463989 0.000000 4 O 2.822593 4.964848 4.280940 0.000000 5 H 2.861325 4.431118 4.612671 0.965170 0.000000 6 N 6.880915 5.830330 5.704267 4.254662 4.822316 7 N 6.553875 5.487578 3.690418 4.034724 4.667606 8 N 5.336378 5.549138 3.779958 2.882939 3.648653 9 N 2.610362 7.675465 4.788960 4.221613 4.322271 10 N 9.364445 14.667337 11.620973 11.755191 11.726467 11 C 7.314203 5.635167 4.941919 4.644932 5.210686 12 C 5.607770 5.753135 5.066927 3.096264 3.792318 13 C 4.295855 5.868848 3.040289 2.363122 3.211645 14 C 3.366704 4.935651 2.883293 1.421585 1.970491 15 C 4.575287 3.635169 2.380323 2.481270 2.532150 16 C 5.076498 2.355456 3.646744 2.806521 2.477579 17 C 6.357438 1.360122 4.104653 4.192478 3.806991 18 C 7.105662 2.380412 3.645224 5.091134 4.828430 19 C 6.745734 3.615763 2.375460 4.889992 4.829125 20 C 5.593469 4.088566 1.380054 3.787066 3.894091 21 C 2.830506 5.842204 2.916878 2.402938 2.730130 22 C 1.789261 6.687546 4.226462 2.880965 3.043553 23 C 1.699224 8.432603 6.662997 4.470158 4.450407 24 C 2.572702 8.576441 6.117233 4.927620 4.953353 25 C 4.007778 9.807571 7.116037 6.390570 6.394869 26 C 4.695903 10.906338 8.469940 7.340174 7.320736 27 C 6.075983 12.084648 9.484572 8.682064 8.654745 28 C 6.787927 12.281057 9.343578 9.177798 9.160177 29 C 6.336968 11.322170 8.138217 8.443546 8.444820 30 C 5.028564 10.059552 6.936839 7.058371 7.073245 31 C 8.212051 13.592394 10.586559 10.602941 10.578501 32 H 8.358917 5.937929 5.513938 5.658245 6.161945 33 H 5.051872 6.139034 5.664639 2.812056 3.506911 34 H 4.787769 2.549766 4.549075 2.462566 1.964685 35 H 8.090692 2.610035 4.545577 6.132312 5.806866 36 H 3.773123 6.134723 2.249915 3.383072 3.686983 37 H 2.428573 9.194685 7.729534 5.244237 5.175326 38 H 4.403580 10.956296 8.853259 7.183138 7.156091 39 H 6.757984 12.950623 10.507310 9.462798 9.424101 40 H 7.170926 11.665134 8.268503 9.073001 9.080646 41 H 4.988141 9.375156 6.003086 6.632869 6.668714 42 H 4.962906 6.276039 2.386759 3.316239 4.082007 43 H 3.924636 6.756311 3.928512 2.534462 3.481557 6 7 8 9 10 6 N 0.000000 7 N 2.262154 0.000000 8 N 2.193807 1.361927 0.000000 9 N 8.053269 6.976011 6.053874 0.000000 10 N 15.604138 14.407793 13.556853 7.617913 0.000000 11 C 1.363749 1.320268 2.094058 8.061576 15.574503 12 C 1.319911 2.214256 1.352709 6.831780 14.351098 13 C 3.608647 2.447533 1.448947 4.680804 12.124974 14 C 4.403044 3.423328 2.510515 3.793716 11.401145 15 C 4.590833 3.364933 3.006466 4.677230 12.104695 16 C 4.600959 3.912144 3.622173 5.609220 12.961125 17 C 5.332510 4.550481 4.621094 6.648881 13.747301 18 C 6.033778 4.788640 5.124340 6.903549 13.731895 19 C 5.977219 4.309480 4.668752 6.177569 12.953502 20 C 5.303790 3.576893 3.652589 5.078291 12.156871 21 C 5.822970 4.646624 3.798564 2.384526 9.948493 22 C 6.788021 5.879292 4.873144 1.342673 8.918857 23 C 8.518357 8.024504 6.851074 2.306529 7.773532 24 C 8.917650 8.067160 7.029818 1.342549 6.865572 25 C 10.338353 9.374887 8.392338 2.445297 5.390149 26 C 11.318868 10.526613 9.463295 3.722820 4.829753 27 C 12.638576 11.751304 10.732774 4.869172 3.506009 28 C 13.065159 11.954418 11.052255 5.080256 2.585948 29 C 12.231571 10.958412 10.155377 4.235931 3.506570 30 C 10.864857 9.637700 8.806268 2.850371 4.830411 31 C 14.467631 13.305660 12.433760 6.479423 1.155718 32 H 2.155155 2.099413 3.134894 9.013689 16.494703 33 H 2.146621 3.241159 2.139501 6.624419 14.045608 34 H 4.408070 4.254508 3.734969 5.818513 13.196959 35 H 6.878386 5.689787 6.135279 7.820334 14.392582 36 H 6.334351 4.810836 4.215354 2.552541 9.734666 37 H 9.237057 8.922528 7.698484 3.340971 7.706013 38 H 11.151885 10.572343 9.423752 4.075525 5.626966 39 H 13.422549 12.643904 11.577338 5.828338 3.488835 40 H 12.738142 11.313169 10.615579 4.874292 3.488837 41 H 10.291757 8.912590 8.187190 2.496207 5.644717 42 H 4.209645 2.512137 2.055782 4.791651 11.999746 43 H 3.979179 3.244335 2.078460 4.545365 11.815410 11 12 13 14 15 11 C 0.000000 12 C 2.098193 0.000000 13 C 3.485751 2.535645 0.000000 14 C 4.373299 3.323254 1.559145 0.000000 15 C 4.268623 3.868107 2.588570 1.575459 0.000000 16 C 4.447436 4.085786 3.621747 2.580836 1.400730 17 C 4.970892 5.097509 4.769893 3.852620 2.403788 18 C 5.376892 5.855929 5.164894 4.391300 2.815845 19 C 5.181675 5.661663 4.472088 3.861695 2.410244 20 C 4.635157 4.750368 3.202263 2.600362 1.396200 21 C 5.728195 4.691512 2.506263 1.482447 2.451240 22 C 6.882413 5.561030 3.579637 2.581674 3.642564 23 C 8.883662 7.228357 5.661378 4.767738 5.886792 24 C 9.077770 7.646694 5.696968 4.817651 5.799605 25 C 10.440187 9.070021 7.014695 6.187449 7.076254 26 C 11.534476 10.022841 8.120271 7.323016 8.294944 27 C 12.802102 11.346524 9.358149 8.584213 9.492280 28 C 13.085626 11.805117 9.635257 8.873635 9.643810 29 C 12.137336 11.013620 8.728169 7.967055 8.622433 30 C 10.795473 9.646365 7.389066 6.592667 7.288759 31 C 14.458415 13.211543 11.007189 10.268353 10.998372 32 H 1.079335 3.139334 4.471534 5.327251 5.018261 33 H 3.155435 1.078240 2.870515 3.442679 4.266587 34 H 4.575127 3.851654 3.853624 2.810732 2.182195 35 H 6.175979 6.819791 6.237288 5.472624 3.897602 36 H 6.015789 5.302946 2.912514 2.195023 2.691172 37 H 9.709751 7.947436 6.576255 5.714792 6.847102 38 H 11.493914 9.844124 8.150739 7.367614 8.437534 39 H 13.656953 12.117837 10.227265 9.468486 10.425566 40 H 12.536513 11.562103 9.188662 8.459563 8.987425 41 H 10.111295 9.124986 6.775470 5.987228 6.549620 42 H 3.756512 3.339999 1.086247 2.186529 2.860855 43 H 4.117015 2.768740 1.091306 2.155987 3.513300 16 17 18 19 20 16 C 0.000000 17 C 1.386195 0.000000 18 C 2.435936 1.395089 0.000000 19 C 2.769916 2.368312 1.377987 0.000000 20 C 2.394973 2.728508 2.389115 1.361906 0.000000 21 C 3.569819 4.705218 5.019840 4.289601 3.022632 22 C 4.520324 5.689473 6.120855 5.501567 4.315766 23 C 6.477989 7.663322 8.269461 7.813526 6.698411 24 C 6.585070 7.666453 8.042946 7.420155 6.338326 25 C 7.894125 8.886704 9.142056 8.459215 7.451913 26 C 9.031914 10.064207 10.410721 9.790075 8.770257 27 C 10.258804 11.228748 11.484812 10.821916 9.856528 28 C 10.490315 11.356212 11.443455 10.694797 9.812270 29 C 9.533605 10.332042 10.306563 9.494516 8.657225 30 C 8.203421 9.058225 9.101101 8.306777 7.403841 31 C 11.851304 12.669856 12.695875 11.928555 11.096592 32 H 5.100892 5.373341 5.635993 5.512999 5.194376 33 H 4.419383 5.569573 6.472349 6.327011 5.334581 34 H 1.081344 2.122361 3.394968 3.849355 3.396606 35 H 3.403429 2.147479 1.086463 2.172788 3.387651 36 H 3.967946 4.886983 4.894073 3.933085 2.720412 37 H 7.332922 8.521802 9.205146 8.820690 7.723650 38 H 9.085338 10.188380 10.670632 10.131812 9.067915 39 H 11.145644 12.142217 12.457628 11.832853 10.853901 40 H 9.939188 10.637775 10.472864 9.603197 8.857945 41 H 7.528473 8.311341 8.241532 7.381079 6.521459 42 H 4.092751 5.056680 5.158161 4.224929 2.973919 43 H 4.480593 5.720981 6.200125 5.515612 4.209281 21 22 23 24 25 21 C 0.000000 22 C 1.383442 0.000000 23 C 3.811870 2.442907 0.000000 24 C 3.542796 2.237300 1.401565 0.000000 25 C 4.822012 3.620985 2.555852 1.475595 0.000000 26 C 6.039321 4.746969 3.025136 2.512651 1.403057 27 C 7.240396 6.006835 4.410116 3.784727 2.426181 28 C 7.442760 6.357895 5.226776 4.279656 2.804202 29 C 6.497609 5.571555 4.974279 3.767475 2.425099 30 C 5.130244 4.186017 3.798899 2.488089 1.403316 31 C 8.823375 7.772526 6.631261 5.709876 4.234434 32 H 6.657135 7.863389 9.921846 10.072576 11.416045 33 H 4.706729 5.330290 6.685105 7.274699 8.717907 34 H 3.898472 4.628988 6.294036 6.629808 8.004293 35 H 6.048350 7.107514 9.202336 8.943411 9.980558 36 H 1.083076 2.083142 4.468678 3.872632 4.929958 37 H 4.856891 3.503615 1.079098 2.234023 2.940040 38 H 6.218452 4.859068 2.720815 2.747319 2.165963 39 H 8.171674 6.892629 5.062192 4.657925 3.407526 40 H 6.978810 6.211800 5.917430 4.633729 3.406648 41 H 4.508100 3.801910 4.075711 2.680447 2.149407 42 H 2.715822 3.909231 6.135630 5.931439 7.122600 43 H 2.763021 3.478906 5.233635 5.387623 6.699598 26 27 28 29 30 26 C 0.000000 27 C 1.387005 0.000000 28 C 2.414034 1.402328 0.000000 29 C 2.789508 2.426420 1.402782 0.000000 30 C 2.416349 2.791315 2.415150 1.386671 0.000000 31 C 3.721308 2.453495 1.430233 2.456010 3.723389 32 H 12.542087 13.793751 14.029221 13.037458 11.709161 33 H 9.556919 10.908185 11.482256 10.800363 9.434601 34 H 9.029349 10.311268 10.681570 9.836464 8.486328 35 H 11.248793 12.276689 12.178417 11.021306 9.870496 36 H 6.254947 7.330155 7.328745 6.238264 4.937404 37 H 2.891994 4.223434 5.271425 5.302600 4.313829 38 H 1.082896 2.128402 3.386745 3.872234 3.405750 39 H 2.147247 1.082681 2.156358 3.407106 3.873984 40 H 3.872311 3.406868 2.156413 1.082813 2.146640 41 H 3.394879 3.873162 3.397493 2.144204 1.081872 42 H 8.309892 9.462070 9.591576 8.586677 7.302406 43 H 7.690513 8.942888 9.322438 8.527867 7.206109 31 32 33 34 35 31 C 0.000000 32 H 15.388465 0.000000 33 H 12.898937 4.167530 0.000000 34 H 12.069430 5.299002 3.969030 0.000000 35 H 13.387472 6.293375 7.458923 4.263650 0.000000 36 H 8.647265 6.852718 5.483978 4.531430 5.868528 37 H 6.603106 10.762805 7.299752 7.041594 10.121808 38 H 4.580034 12.531186 9.274818 8.955467 11.540469 39 H 2.673712 14.667729 11.613533 11.131084 13.253311 40 H 2.676915 13.387097 11.434957 10.341544 11.126602 41 H 4.597498 10.979214 9.024069 7.924434 8.993780 42 H 10.914004 4.599358 3.841473 4.556568 6.191953 43 H 10.696046 5.143758 2.766824 4.534939 7.280285 36 37 38 39 40 36 H 0.000000 37 H 5.545204 0.000000 38 H 6.605230 2.229912 0.000000 39 H 8.326739 4.666077 2.449915 0.000000 40 H 6.564319 6.324376 4.955003 4.300668 0.000000 41 H 4.139765 4.798788 4.300209 4.955834 2.474540 42 H 2.699884 7.112617 8.467851 10.382392 8.934336 43 H 3.310379 6.070705 7.635711 9.750985 9.069973 41 42 43 41 H 0.000000 42 H 6.587571 0.000000 43 H 6.718869 1.777612 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3082322 0.0579077 0.0547192 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9022177283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.75D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.001931 -0.001417 0.001452 Rot= 1.000000 0.000040 -0.000007 -0.000075 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2913 2764. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3244. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1725 220. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177392 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000095878 -0.000084107 -0.000042852 2 9 0.000075897 0.000015908 0.000058174 3 9 -0.000084143 0.000013276 -0.000132289 4 8 -0.000043416 -0.000282149 0.000120814 5 1 0.000132626 0.000092167 -0.000032128 6 7 -0.000014210 -0.000130391 -0.000000590 7 7 -0.000030076 0.000152673 -0.000020036 8 7 0.000017441 -0.000043127 -0.000060574 9 7 0.000016115 0.000069821 -0.000220524 10 7 -0.000004133 -0.000145480 0.000107201 11 6 0.000007901 0.000033660 0.000113056 12 6 -0.000003295 -0.000088127 -0.000049200 13 6 -0.000003290 0.000027117 -0.000024901 14 6 -0.000076227 0.000018607 -0.000093839 15 6 -0.000064619 -0.000092425 -0.000087116 16 6 0.000041522 0.000023288 0.000030164 17 6 -0.000094121 -0.000219554 -0.000086558 18 6 -0.000018447 0.000320666 0.000020971 19 6 0.000006296 -0.000148798 -0.000003020 20 6 0.000039463 0.000246617 0.000081798 21 6 0.000053994 0.000039414 0.000023938 22 6 0.000002266 0.000047850 0.000162717 23 6 0.000037690 0.000029808 0.000087893 24 6 -0.000006501 -0.000159725 0.000009280 25 6 -0.000010543 -0.000011107 0.000014777 26 6 0.000014932 -0.000142146 0.000024547 27 6 0.000006030 -0.000111319 0.000039169 28 6 0.000004721 -0.000179524 0.000079944 29 6 -0.000007002 0.000163068 -0.000027704 30 6 -0.000021462 0.000133716 0.000045430 31 6 0.000019403 0.000295784 -0.000256830 32 1 -0.000022456 -0.000027665 0.000084394 33 1 0.000023172 0.000072555 -0.000023766 34 1 -0.000013735 0.000054334 0.000025772 35 1 0.000047086 -0.000037533 0.000039584 36 1 -0.000011831 -0.000035207 0.000022757 37 1 0.000029091 0.000049764 -0.000041033 38 1 -0.000022615 0.000090380 0.000015190 39 1 0.000014066 0.000030457 -0.000083790 40 1 0.000016613 -0.000070828 -0.000030982 41 1 -0.000018045 -0.000029775 0.000082067 42 1 0.000038348 0.000006061 0.000055702 43 1 0.000021372 0.000011998 -0.000027608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320666 RMS 0.000090050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377919 RMS 0.000057984 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 2 3 4 5 6 7 DE= -5.27D-07 DEPred=-3.22D-06 R= 1.64D-01 Trust test= 1.64D-01 RLast= 1.50D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00239 0.00445 0.00848 0.01063 0.01087 Eigenvalues --- 0.01219 0.01471 0.01510 0.01612 0.01690 Eigenvalues --- 0.01744 0.01760 0.01777 0.01974 0.02047 Eigenvalues --- 0.02054 0.02074 0.02115 0.02121 0.02156 Eigenvalues --- 0.02158 0.02163 0.02181 0.02188 0.02192 Eigenvalues --- 0.02209 0.02225 0.02230 0.02287 0.02291 Eigenvalues --- 0.02399 0.02453 0.02482 0.02502 0.03191 Eigenvalues --- 0.03877 0.04648 0.05436 0.06173 0.06727 Eigenvalues --- 0.07402 0.08006 0.09527 0.12867 0.14455 Eigenvalues --- 0.15742 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16020 0.16151 Eigenvalues --- 0.16388 0.16967 0.20537 0.22024 0.22094 Eigenvalues --- 0.22268 0.22964 0.23479 0.23635 0.23663 Eigenvalues --- 0.23767 0.24013 0.24867 0.24938 0.24968 Eigenvalues --- 0.24987 0.24998 0.25061 0.25359 0.25768 Eigenvalues --- 0.26118 0.26474 0.26900 0.27724 0.33562 Eigenvalues --- 0.34131 0.34348 0.34584 0.35133 0.35192 Eigenvalues --- 0.35306 0.35523 0.35542 0.35581 0.35709 Eigenvalues --- 0.35763 0.35847 0.36037 0.36108 0.36943 Eigenvalues --- 0.38904 0.40997 0.41401 0.41545 0.42171 Eigenvalues --- 0.42800 0.43173 0.43762 0.45157 0.45229 Eigenvalues --- 0.45789 0.46132 0.46435 0.46917 0.47523 Eigenvalues --- 0.48235 0.48811 0.49719 0.51058 0.52026 Eigenvalues --- 0.52791 0.53281 0.53826 0.54637 0.55848 Eigenvalues --- 0.59691 0.64841 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.63190123D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70805 0.44383 -0.06649 -0.09311 0.01537 RFO-DIIS coefs: 0.01562 -0.02327 Iteration 1 RMS(Cart)= 0.00167549 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38121 0.00006 -0.00012 0.00030 0.00017 3.38139 R2 3.21107 -0.00001 -0.00019 0.00025 0.00006 3.21113 R3 2.57026 -0.00009 0.00016 -0.00032 -0.00016 2.57009 R4 2.60792 -0.00012 0.00018 -0.00054 -0.00036 2.60756 R5 1.82391 -0.00014 -0.00001 -0.00015 -0.00016 1.82375 R6 2.68641 0.00017 -0.00009 0.00040 0.00031 2.68672 R7 2.57711 0.00008 -0.00000 0.00011 0.00011 2.57722 R8 2.49427 -0.00009 0.00014 -0.00021 -0.00006 2.49421 R9 2.57367 -0.00002 0.00003 0.00001 0.00003 2.57370 R10 2.49494 -0.00004 0.00003 -0.00008 -0.00006 2.49489 R11 2.55625 0.00004 -0.00010 0.00013 0.00003 2.55628 R12 2.73811 -0.00004 0.00011 -0.00017 -0.00006 2.73805 R13 2.53728 -0.00014 0.00007 -0.00028 -0.00021 2.53708 R14 2.53705 0.00009 -0.00007 0.00023 0.00016 2.53721 R15 2.18399 0.00005 0.00000 0.00002 0.00002 2.18401 R16 2.03965 -0.00009 0.00001 -0.00015 -0.00014 2.03950 R17 2.03758 -0.00008 -0.00001 -0.00011 -0.00012 2.03746 R18 2.94636 0.00003 0.00005 0.00007 0.00011 2.94647 R19 2.05271 0.00002 -0.00000 0.00004 0.00004 2.05275 R20 2.06227 -0.00001 -0.00002 -0.00000 -0.00003 2.06224 R21 2.97719 0.00016 -0.00010 0.00050 0.00040 2.97758 R22 2.80142 0.00000 -0.00001 -0.00004 -0.00005 2.80137 R23 2.64700 -0.00006 -0.00002 -0.00009 -0.00011 2.64688 R24 2.63844 0.00021 -0.00008 0.00039 0.00031 2.63874 R25 2.61953 0.00001 -0.00002 0.00004 0.00002 2.61955 R26 2.04344 -0.00005 -0.00003 -0.00007 -0.00010 2.04334 R27 2.63634 0.00018 -0.00005 0.00034 0.00029 2.63662 R28 2.60402 -0.00010 0.00017 -0.00039 -0.00022 2.60380 R29 2.05312 -0.00007 -0.00001 -0.00012 -0.00013 2.05299 R30 2.57363 -0.00007 0.00007 -0.00018 -0.00011 2.57352 R31 2.61433 -0.00001 -0.00004 0.00004 0.00001 2.61433 R32 2.04672 -0.00003 0.00002 -0.00007 -0.00005 2.04667 R33 2.64857 -0.00007 0.00012 -0.00027 -0.00015 2.64842 R34 2.03920 -0.00007 -0.00001 -0.00010 -0.00012 2.03908 R35 2.78847 0.00002 -0.00000 0.00003 0.00002 2.78849 R36 2.65139 0.00002 -0.00000 0.00003 0.00003 2.65142 R37 2.65188 0.00011 -0.00001 0.00015 0.00014 2.65202 R38 2.62106 -0.00007 0.00002 -0.00012 -0.00010 2.62096 R39 2.04638 -0.00009 -0.00003 -0.00013 -0.00016 2.04621 R40 2.65002 0.00006 -0.00001 0.00009 0.00008 2.65010 R41 2.04597 -0.00009 -0.00003 -0.00012 -0.00015 2.04582 R42 2.65087 0.00002 -0.00000 0.00005 0.00004 2.65091 R43 2.70275 -0.00009 0.00002 -0.00015 -0.00014 2.70261 R44 2.62043 -0.00010 0.00001 -0.00014 -0.00013 2.62029 R45 2.04622 -0.00008 -0.00003 -0.00010 -0.00013 2.04609 R46 2.04444 -0.00008 -0.00001 -0.00013 -0.00015 2.04430 A1 1.55089 -0.00004 0.00006 -0.00021 -0.00015 1.55074 A2 1.91669 -0.00011 0.00001 -0.00052 -0.00051 1.91618 A3 1.79501 -0.00008 0.00019 -0.00028 -0.00009 1.79492 A4 1.79146 -0.00013 0.00024 -0.00046 -0.00021 1.79125 A5 1.90778 0.00009 -0.00007 0.00023 0.00016 1.90793 A6 2.11286 -0.00006 0.00011 -0.00023 -0.00012 2.11274 A7 2.26245 -0.00002 -0.00004 -0.00000 -0.00004 2.26241 A8 1.96970 -0.00005 -0.00001 -0.00016 -0.00017 1.96953 A9 2.00485 0.00013 -0.00029 0.00048 0.00019 2.00504 A10 2.15348 -0.00005 0.00014 -0.00019 -0.00006 2.15342 A11 2.12483 -0.00008 0.00016 -0.00029 -0.00013 2.12470 A12 1.92567 0.00000 -0.00007 0.00002 -0.00004 1.92563 A13 2.21228 0.00001 0.00007 0.00004 0.00011 2.21239 A14 2.14524 -0.00001 -0.00001 -0.00006 -0.00007 2.14517 A15 1.97388 -0.00004 -0.00005 0.00003 -0.00002 1.97386 A16 1.87633 0.00003 -0.00008 0.00032 0.00024 1.87657 A17 1.90241 -0.00002 0.00008 -0.00028 -0.00020 1.90221 A18 1.92349 0.00001 -0.00008 0.00023 0.00015 1.92364 A19 1.87718 0.00004 0.00003 0.00001 0.00004 1.87722 A20 1.91007 -0.00003 0.00011 -0.00034 -0.00023 1.90984 A21 1.82914 -0.00003 0.00014 -0.00032 -0.00018 1.82896 A22 1.94894 0.00005 0.00004 0.00035 0.00039 1.94933 A23 1.94880 -0.00003 0.00027 -0.00054 -0.00027 1.94853 A24 1.94324 0.00003 -0.00011 0.00030 0.00019 1.94343 A25 1.93642 -0.00001 -0.00017 -0.00003 -0.00020 1.93623 A26 1.85927 -0.00002 -0.00016 0.00022 0.00006 1.85933 A27 2.09696 -0.00008 0.00008 -0.00028 -0.00020 2.09676 A28 2.12908 0.00013 -0.00008 0.00035 0.00027 2.12935 A29 2.05607 -0.00005 -0.00000 -0.00003 -0.00003 2.05604 A30 2.08045 0.00006 -0.00013 0.00035 0.00022 2.08067 A31 2.13919 -0.00004 0.00001 -0.00020 -0.00019 2.13900 A32 2.06181 -0.00002 0.00014 -0.00015 -0.00001 2.06180 A33 2.06142 -0.00003 -0.00006 0.00002 -0.00004 2.06138 A34 2.08610 0.00006 -0.00003 0.00021 0.00017 2.08627 A35 2.13431 -0.00003 0.00009 -0.00022 -0.00012 2.13418 A36 2.04737 -0.00004 0.00017 -0.00040 -0.00023 2.04714 A37 2.08273 0.00002 -0.00009 0.00020 0.00011 2.08284 A38 2.15113 0.00003 -0.00006 0.00019 0.00013 2.15126 A39 2.11842 0.00010 -0.00043 0.00092 0.00050 2.11892 A40 2.06032 0.00013 -0.00023 0.00068 0.00045 2.06078 A41 2.09561 -0.00010 -0.00006 -0.00008 -0.00014 2.09547 A42 2.12615 -0.00003 0.00030 -0.00062 -0.00032 2.12584 A43 2.24277 -0.00002 0.00011 -0.00018 -0.00007 2.24270 A44 2.03839 0.00004 -0.00011 0.00031 0.00019 2.03858 A45 2.00199 -0.00002 0.00000 -0.00013 -0.00012 2.00187 A46 1.95698 0.00006 -0.00001 0.00019 0.00018 1.95716 A47 2.19574 0.00001 0.00006 -0.00007 -0.00000 2.19574 A48 2.12950 -0.00007 -0.00004 -0.00013 -0.00017 2.12933 A49 1.95086 0.00002 -0.00000 0.00006 0.00006 1.95092 A50 2.09834 -0.00002 0.00001 -0.00010 -0.00009 2.09826 A51 2.23391 0.00000 -0.00001 0.00004 0.00002 2.23394 A52 1.99625 0.00002 -0.00002 0.00010 0.00008 1.99633 A53 2.09982 0.00003 0.00006 -0.00002 0.00004 2.09986 A54 2.18703 -0.00005 -0.00003 -0.00009 -0.00012 2.18690 A55 2.12170 -0.00009 -0.00005 -0.00021 -0.00026 2.12144 A56 2.08693 0.00006 -0.00000 0.00018 0.00017 2.08711 A57 2.07455 0.00003 0.00005 0.00004 0.00009 2.07464 A58 2.10868 -0.00003 -0.00004 -0.00002 -0.00005 2.10863 A59 2.10614 0.00002 0.00001 0.00004 0.00005 2.10619 A60 2.06832 0.00001 0.00003 -0.00002 0.00001 2.06833 A61 2.09209 -0.00002 -0.00002 -0.00005 -0.00008 2.09201 A62 2.09940 -0.00002 0.00001 -0.00009 -0.00008 2.09932 A63 2.09169 0.00004 0.00001 0.00014 0.00015 2.09185 A64 2.09030 0.00007 0.00006 0.00011 0.00017 2.09047 A65 2.09494 0.00004 0.00002 -0.00005 -0.00003 2.09491 A66 2.09794 -0.00011 -0.00009 -0.00006 -0.00014 2.09780 A67 2.09354 -0.00005 -0.00005 -0.00008 -0.00013 2.09341 A68 2.09094 0.00005 0.00002 0.00014 0.00016 2.09109 A69 2.09871 0.00000 0.00003 -0.00006 -0.00003 2.09868 A70 2.10720 0.00001 -0.00000 0.00000 -0.00000 2.10720 A71 2.08000 0.00003 0.00003 0.00009 0.00012 2.08012 A72 2.09598 -0.00003 -0.00002 -0.00009 -0.00011 2.09586 A73 3.14469 -0.00038 -0.00349 -0.00055 -0.00403 3.14065 A74 3.14141 0.00000 -0.00009 0.00023 0.00014 3.14156 D1 -0.00552 -0.00005 -0.00095 -0.00000 -0.00095 -0.00647 D2 3.08939 -0.00003 -0.00066 -0.00013 -0.00078 3.08861 D3 -0.00207 0.00004 0.00104 -0.00024 0.00080 -0.00127 D4 3.12810 0.00002 0.00034 0.00014 0.00048 3.12857 D5 -2.83246 -0.00000 -0.00049 0.00075 0.00026 -2.83220 D6 -0.72652 0.00005 -0.00051 0.00111 0.00059 -0.72593 D7 1.35306 0.00004 -0.00051 0.00126 0.00075 1.35381 D8 0.00334 -0.00001 -0.00011 -0.00008 -0.00019 0.00316 D9 3.13757 0.00000 -0.00005 0.00009 0.00005 3.13761 D10 -0.00355 0.00001 0.00014 -0.00010 0.00003 -0.00351 D11 3.13697 0.00002 0.00004 0.00038 0.00041 3.13738 D12 -0.00062 -0.00001 0.00005 -0.00027 -0.00022 -0.00084 D13 -3.12848 -0.00001 -0.00003 -0.00015 -0.00019 -3.12866 D14 -0.00172 0.00001 0.00004 0.00021 0.00026 -0.00146 D15 -3.13607 -0.00000 -0.00002 0.00005 0.00002 -3.13605 D16 0.00278 0.00000 -0.00012 0.00024 0.00012 0.00290 D17 -3.13778 -0.00001 -0.00003 -0.00022 -0.00024 -3.13803 D18 3.12909 0.00000 -0.00003 0.00012 0.00008 3.12918 D19 -0.01147 -0.00001 0.00006 -0.00034 -0.00028 -0.01175 D20 1.77117 -0.00000 -0.00010 0.00031 0.00020 1.77138 D21 -0.35617 -0.00002 0.00009 -0.00023 -0.00014 -0.35631 D22 -2.42497 0.00001 -0.00005 0.00015 0.00010 -2.42487 D23 -1.35358 -0.00000 -0.00020 0.00044 0.00024 -1.35334 D24 2.80226 -0.00002 -0.00001 -0.00009 -0.00011 2.80215 D25 0.73346 0.00001 -0.00014 0.00028 0.00014 0.73360 D26 0.01197 0.00004 0.00059 0.00025 0.00084 0.01281 D27 -3.08498 0.00002 0.00030 0.00037 0.00068 -3.08431 D28 -0.01389 -0.00001 0.00022 -0.00045 -0.00023 -0.01412 D29 3.14128 -0.00001 -0.00018 -0.00014 -0.00032 3.14096 D30 1.13168 0.00003 0.00027 0.00058 0.00085 1.13253 D31 -0.97804 -0.00003 0.00020 0.00019 0.00039 -0.97765 D32 -3.04563 -0.00002 0.00059 -0.00027 0.00032 -3.04531 D33 -3.05085 0.00005 0.00008 0.00117 0.00126 -3.04959 D34 1.12263 -0.00001 0.00001 0.00078 0.00079 1.12342 D35 -0.94496 0.00000 0.00040 0.00033 0.00072 -0.94424 D36 -0.96980 0.00005 0.00019 0.00090 0.00109 -0.96872 D37 -3.07951 -0.00001 0.00011 0.00051 0.00062 -3.07889 D38 1.13608 -0.00000 0.00050 0.00005 0.00055 1.13663 D39 -0.04560 0.00001 0.00096 0.00055 0.00151 -0.04410 D40 -3.13627 0.00000 0.00110 -0.00056 0.00054 -3.13573 D41 1.99233 0.00003 0.00109 0.00057 0.00165 1.99398 D42 -1.09834 0.00002 0.00123 -0.00054 0.00069 -1.09765 D43 -2.17751 0.00003 0.00071 0.00085 0.00156 -2.17594 D44 1.01501 0.00001 0.00085 -0.00025 0.00060 1.01561 D45 0.10467 -0.00006 -0.00019 -0.00066 -0.00085 0.10383 D46 -3.02811 -0.00005 -0.00018 -0.00064 -0.00082 -3.02893 D47 -1.92882 -0.00000 -0.00042 0.00009 -0.00033 -1.92915 D48 1.22158 0.00001 -0.00041 0.00011 -0.00030 1.22128 D49 2.23666 -0.00002 -0.00009 -0.00040 -0.00049 2.23617 D50 -0.89612 -0.00001 -0.00008 -0.00038 -0.00046 -0.89658 D51 -3.11275 -0.00001 0.00008 -0.00071 -0.00064 -3.11339 D52 -0.03558 -0.00000 0.00037 -0.00068 -0.00031 -0.03589 D53 -0.01999 0.00000 -0.00006 0.00036 0.00030 -0.01969 D54 3.05718 0.00002 0.00023 0.00039 0.00062 3.05781 D55 0.06495 0.00004 -0.00025 0.00104 0.00079 0.06574 D56 -3.12694 0.00001 -0.00010 0.00075 0.00065 -3.12629 D57 -3.02686 0.00003 -0.00012 -0.00003 -0.00015 -3.02701 D58 0.06444 -0.00000 0.00004 -0.00033 -0.00029 0.06415 D59 -3.13876 -0.00001 -0.00000 -0.00045 -0.00045 -3.13921 D60 -0.05352 -0.00000 0.00005 -0.00022 -0.00018 -0.05370 D61 0.06440 -0.00002 -0.00028 -0.00048 -0.00076 0.06364 D62 -3.13355 -0.00001 -0.00023 -0.00025 -0.00048 -3.13404 D63 -3.11668 0.00001 0.00007 0.00022 0.00029 -3.11639 D64 0.08987 0.00000 -0.00013 0.00024 0.00011 0.08997 D65 0.08204 0.00001 0.00002 -0.00000 0.00002 0.08206 D66 -2.99460 -0.00000 -0.00017 0.00001 -0.00016 -2.99476 D67 -0.03708 -0.00001 -0.00005 0.00005 -0.00000 -0.03708 D68 3.03680 0.00000 0.00015 0.00003 0.00018 3.03698 D69 3.05457 -0.00002 0.00018 -0.00016 0.00002 3.05458 D70 -0.03573 0.00001 0.00003 0.00012 0.00014 -0.03559 D71 0.06273 -0.00003 -0.00022 -0.00073 -0.00095 0.06178 D72 -3.12986 -0.00001 0.00010 -0.00086 -0.00076 -3.13062 D73 -3.08752 -0.00004 -0.00023 -0.00074 -0.00098 -3.08850 D74 0.00308 -0.00002 0.00009 -0.00088 -0.00079 0.00229 D75 0.00946 -0.00003 -0.00097 0.00045 -0.00052 0.00894 D76 3.13669 -0.00002 -0.00054 0.00012 -0.00042 3.13627 D77 -3.11961 -0.00001 -0.00020 0.00003 -0.00016 -3.11977 D78 0.00762 -0.00000 0.00023 -0.00029 -0.00007 0.00755 D79 -3.01388 -0.00001 0.00029 -0.00044 -0.00015 -3.01403 D80 0.12644 -0.00001 0.00023 -0.00036 -0.00013 0.12631 D81 0.14287 -0.00001 -0.00016 -0.00009 -0.00025 0.14262 D82 -2.99999 -0.00001 -0.00021 -0.00002 -0.00023 -3.00022 D83 -3.13942 -0.00000 -0.00005 0.00003 -0.00002 -3.13943 D84 0.01233 -0.00000 -0.00008 -0.00002 -0.00010 0.01224 D85 0.00344 -0.00000 0.00001 -0.00004 -0.00004 0.00340 D86 -3.12800 -0.00000 -0.00002 -0.00010 -0.00012 -3.12811 D87 3.13845 0.00000 0.00005 0.00001 0.00007 3.13852 D88 -0.00126 0.00000 0.00007 -0.00003 0.00004 -0.00122 D89 -0.00438 0.00000 0.00000 0.00008 0.00008 -0.00429 D90 3.13909 0.00000 0.00002 0.00004 0.00006 3.13916 D91 -0.00045 -0.00000 -0.00002 -0.00000 -0.00002 -0.00047 D92 -3.13883 -0.00000 -0.00000 -0.00003 -0.00003 -3.13887 D93 3.13120 0.00000 0.00001 0.00005 0.00006 3.13126 D94 -0.00718 0.00000 0.00002 0.00002 0.00004 -0.00714 D95 -0.00166 0.00000 0.00002 0.00001 0.00003 -0.00163 D96 3.14124 -0.00000 0.00002 -0.00004 -0.00001 3.14122 D97 3.13673 0.00000 0.00001 0.00004 0.00004 3.13678 D98 -0.00355 0.00000 0.00001 -0.00001 0.00000 -0.00355 D99 0.00074 0.00000 -0.00001 0.00003 0.00002 0.00075 D100 -3.14107 -0.00000 -0.00002 -0.00002 -0.00003 -3.14111 D101 3.14102 0.00000 -0.00002 0.00008 0.00006 3.14108 D102 -0.00079 0.00000 -0.00002 0.00003 0.00001 -0.00078 D103 0.00232 -0.00000 0.00000 -0.00008 -0.00008 0.00224 D104 -3.14117 -0.00000 -0.00001 -0.00004 -0.00005 -3.14122 D105 -3.13906 -0.00000 0.00001 -0.00003 -0.00002 -3.13908 D106 0.00064 -0.00000 -0.00001 0.00001 0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-1.784507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.110481 5.328493 7.717030 2 9 0 -0.377726 7.459607 1.420408 3 9 0 2.940579 10.190352 4.794809 4 8 0 2.679373 5.921925 5.017677 5 1 0 1.738046 5.737707 4.911112 6 7 0 5.276781 6.046976 1.649573 7 7 0 4.963196 8.113681 2.514713 8 7 0 4.772450 7.162094 3.470219 9 7 0 1.869462 7.712241 8.753568 10 7 0 -0.038888 9.161411 15.985580 11 6 0 5.260780 7.395639 1.447525 12 6 0 4.963550 5.938010 2.927105 13 6 0 4.404466 7.525310 4.823739 14 6 0 2.886788 7.324763 5.119632 15 6 0 1.992545 8.121534 4.095808 16 6 0 1.169230 7.432346 3.196337 17 6 0 0.416003 8.151351 2.281327 18 6 0 0.398762 9.546362 2.262860 19 6 0 1.243290 10.200233 3.133353 20 6 0 2.030806 9.514584 4.007614 21 6 0 2.538386 7.832381 6.468156 22 6 0 2.171943 7.112357 7.591190 23 6 0 1.685311 5.492801 9.354010 24 6 0 1.608046 6.838242 9.738683 25 6 0 1.256876 7.320409 11.088353 26 6 0 1.126858 6.438824 12.172104 27 6 0 0.793656 6.908346 13.433911 28 6 0 0.583404 8.280135 13.635488 29 6 0 0.713381 9.170377 12.559183 30 6 0 1.047862 8.691672 11.301556 31 6 0 0.239234 8.768097 14.935026 32 1 0 5.479054 7.856202 0.496191 33 1 0 4.864016 5.024737 3.491450 34 1 0 1.138487 6.352681 3.145651 35 1 0 -0.309669 10.061472 1.620181 36 1 0 2.561872 8.906258 6.606842 37 1 0 1.500965 4.617683 9.957753 38 1 0 1.293797 5.376735 12.043361 39 1 0 0.698071 6.220707 14.264600 40 1 0 0.551620 10.229677 12.714264 41 1 0 1.149029 9.376207 10.470017 42 1 0 4.681148 8.565538 4.969859 43 1 0 4.961678 6.899842 5.523184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097906 0.000000 3 F 5.732897 5.463945 0.000000 4 O 2.821756 4.964944 4.282215 0.000000 5 H 2.859955 4.430174 4.613638 0.965086 0.000000 6 N 6.881549 5.832794 5.702448 4.255149 4.822441 7 N 6.554339 5.490971 3.688140 4.035402 4.667930 8 N 5.337002 5.551086 3.778973 2.883335 3.648652 9 N 2.610509 7.673911 4.791669 4.221145 4.322097 10 N 9.363758 14.668169 11.626233 11.754919 11.727024 11 C 7.314654 5.638934 4.939439 4.645587 5.211029 12 C 5.608467 5.754531 5.065880 3.096485 3.792135 13 C 4.296454 5.869953 3.040764 2.363134 3.211380 14 C 3.366635 4.935534 2.884441 1.421749 1.970238 15 C 4.574740 3.635119 2.380625 2.481906 2.532217 16 C 5.074330 2.355364 3.646832 2.806989 2.477056 17 C 6.355050 1.360035 4.104705 4.192946 3.806474 18 C 7.104110 2.380589 3.645041 5.091832 4.828330 19 C 6.745070 3.615647 2.375147 4.890494 4.829011 20 C 5.593699 4.088715 1.379864 3.787883 3.894459 21 C 2.830591 5.841440 2.919225 2.402833 2.729942 22 C 1.789353 6.685801 4.229018 2.880552 3.043147 23 C 1.699256 8.430094 6.665508 4.469462 4.449956 24 C 2.572715 8.574560 6.119981 4.926994 4.953132 25 C 4.007766 9.806144 7.118997 6.390021 6.394903 26 C 4.695533 10.904345 8.472781 7.339163 7.320322 27 C 6.075581 12.083057 9.487619 8.681126 8.654500 28 C 6.787657 12.280277 9.346807 9.177195 9.160342 29 C 6.337066 11.322082 8.141637 8.443451 8.445480 30 C 5.028813 10.059193 6.940186 7.058361 7.073899 31 C 8.211693 13.591824 10.589809 10.602301 10.578683 32 H 8.359254 5.942503 5.510919 5.658929 6.162361 33 H 5.052698 6.139517 5.664092 2.811936 3.506488 34 H 4.784480 2.549637 4.549173 2.462593 1.963292 35 H 8.088869 2.610411 4.545216 6.132961 5.806747 36 H 3.773152 6.134584 2.252948 3.383119 3.686991 37 H 2.428497 9.191968 7.731954 5.243476 5.174867 38 H 4.403003 10.953514 8.855749 7.181733 7.155182 39 H 6.757338 12.948571 10.510179 9.461523 9.423512 40 H 7.171053 11.665683 8.272028 9.073120 9.081552 41 H 4.988719 9.375487 6.006702 6.633402 6.669861 42 H 4.963239 6.278048 2.387518 3.316335 4.081903 43 H 3.925739 6.756874 3.929736 2.533925 3.480948 6 7 8 9 10 6 N 0.000000 7 N 2.262315 0.000000 8 N 2.193761 1.361945 0.000000 9 N 8.052929 6.975361 6.053411 0.000000 10 N 15.603754 14.407736 13.556568 7.618655 0.000000 11 C 1.363807 1.320239 2.093871 8.060988 15.574321 12 C 1.319877 2.214410 1.352728 6.831468 14.350557 13 C 3.608564 2.447440 1.448916 4.680250 12.124641 14 C 4.402967 3.423370 2.510527 3.793492 11.401828 15 C 4.590650 3.365218 3.006620 4.677328 12.106806 16 C 4.602576 3.914461 3.623706 5.608162 12.962020 17 C 5.334292 4.553334 4.622849 6.647952 13.748953 18 C 6.034641 4.790622 5.125583 6.903350 13.735093 19 C 5.976637 4.309770 4.668912 6.178107 12.957734 20 C 5.302925 3.576338 3.652344 5.079227 12.160593 21 C 5.822819 4.646347 3.798415 2.384324 9.949374 22 C 6.788068 5.879146 4.873142 1.342564 8.919203 23 C 8.518458 8.024309 6.850984 2.306590 7.772341 24 C 8.917366 8.066568 7.029365 1.342633 6.865365 25 C 10.337884 9.374081 8.391681 2.445407 5.389909 26 C 11.318086 10.525580 9.462361 3.722827 4.828462 27 C 12.637681 11.750182 10.731745 4.869211 3.504347 28 C 13.064339 11.953323 11.051281 5.080314 2.585890 29 C 12.231101 10.957596 10.154729 4.236200 3.508018 30 C 10.864574 9.637040 8.805795 2.850712 4.831331 31 C 14.466673 13.304445 12.432663 6.479421 1.155730 32 H 2.155111 2.099246 3.134632 9.012999 16.494618 33 H 2.146593 3.241208 2.139423 6.624192 14.044708 34 H 4.411030 4.257652 3.737136 5.816482 13.196172 35 H 6.879351 5.691852 6.136528 7.820020 14.396115 36 H 6.334093 4.810411 4.215112 2.552164 9.736005 37 H 9.237182 8.922326 7.698360 3.340979 7.703980 38 H 11.150974 10.571211 9.422701 4.075379 5.625026 39 H 13.421389 12.642567 11.576072 5.828234 3.486060 40 H 12.737721 11.312396 10.614983 4.874557 3.491618 41 H 10.291858 8.912278 8.187103 2.496799 5.646125 42 H 4.209778 2.512264 2.055946 4.790631 11.999163 43 H 3.978886 3.244119 2.078280 4.545016 11.814487 11 12 13 14 15 11 C 0.000000 12 C 2.098137 0.000000 13 C 3.485528 2.535610 0.000000 14 C 4.373240 3.323131 1.559204 0.000000 15 C 4.268687 3.867883 2.588964 1.575669 0.000000 16 C 4.449772 4.086856 3.622683 2.580823 1.400670 17 C 4.973750 5.098637 4.771124 3.852792 2.403895 18 C 5.378625 5.856511 5.166084 4.391688 2.816021 19 C 5.181505 5.661221 4.472768 3.861957 2.410122 20 C 4.634297 4.749775 3.202738 2.600885 1.396362 21 C 5.727905 4.691386 2.506123 1.482422 2.451446 22 C 6.882280 5.561102 3.579592 2.581612 3.642570 23 C 8.883540 7.228429 5.661118 4.767557 5.886708 24 C 9.077249 7.646399 5.696376 4.817418 5.799717 25 C 10.439467 9.069534 7.013894 6.187267 7.076631 26 C 11.533490 10.022027 8.119214 7.322541 8.295028 27 C 12.801019 11.345596 9.357011 8.583813 9.492594 28 C 13.084594 11.804266 9.634168 8.873450 9.644497 29 C 12.136616 11.013131 8.727396 7.967239 8.623517 30 C 10.794920 9.646072 7.388458 6.592896 7.289739 31 C 14.457255 13.210554 11.005989 10.268141 10.999127 32 H 1.079259 3.139195 4.471230 5.327145 5.018305 33 H 3.155349 1.078175 2.870374 3.442460 4.266234 34 H 4.578721 3.853677 3.854564 2.810356 2.181984 35 H 6.177894 6.820398 6.238428 5.472940 3.897727 36 H 6.015365 5.302737 2.912323 2.195106 2.691694 37 H 9.709646 7.947502 6.575920 5.714561 6.846972 38 H 11.492809 9.843183 8.149575 7.366849 8.437166 39 H 13.655628 12.116643 10.225909 9.467833 10.425601 40 H 12.535843 11.561662 9.187949 8.459904 8.988789 41 H 10.111107 9.125091 6.775259 5.987892 6.551051 42 H 3.756524 3.340135 1.086268 2.186705 2.861764 43 H 4.116584 2.768529 1.091292 2.156057 3.513644 16 17 18 19 20 16 C 0.000000 17 C 1.386204 0.000000 18 C 2.435994 1.395240 0.000000 19 C 2.769594 2.368179 1.377873 0.000000 20 C 2.395036 2.728747 2.389298 1.361848 0.000000 21 C 3.569232 4.704868 5.019984 4.290094 3.023525 22 C 4.519132 5.688363 6.120429 5.501789 4.316552 23 C 6.476505 7.661715 8.268675 7.813570 6.699108 24 C 6.583906 7.665336 8.042649 7.420674 6.339296 25 C 7.893297 8.886014 9.142240 8.460236 7.453203 26 C 9.030685 10.063078 10.410573 9.790851 8.771334 27 C 10.257853 11.227992 11.485097 10.823132 9.857894 28 C 10.489891 11.356125 11.444391 10.696591 9.814009 29 C 9.533700 10.332529 10.307987 9.496719 8.659296 30 C 8.203366 9.058462 9.102189 8.308639 7.405738 31 C 11.850989 12.669953 12.697044 11.930575 11.098436 32 H 5.103433 5.376645 5.638008 5.512785 5.193336 33 H 4.419855 5.570004 6.472483 6.326425 5.334063 34 H 1.081291 2.122322 3.395013 3.848998 3.396592 35 H 3.403486 2.147621 1.086393 2.172701 3.387736 36 H 3.967797 4.887199 4.894788 3.934228 2.721777 37 H 7.331380 8.520063 9.204244 8.820640 7.724281 38 H 9.083550 10.186576 10.669821 10.131975 9.068528 39 H 11.144349 12.141079 12.457581 11.833788 10.855025 40 H 9.939691 10.638798 10.474833 9.605890 8.860310 41 H 7.528973 8.312174 8.243135 7.383396 6.523751 42 H 4.094273 5.058776 5.160299 4.226564 2.975048 43 H 4.481121 5.721807 6.201128 5.516365 4.209969 21 22 23 24 25 21 C 0.000000 22 C 1.383445 0.000000 23 C 3.811762 2.442808 0.000000 24 C 3.542625 2.237151 1.401483 0.000000 25 C 4.821889 3.620882 2.555710 1.475607 0.000000 26 C 6.038993 4.746643 3.024646 2.512492 1.403072 27 C 7.240143 6.006554 4.409581 3.784555 2.426110 28 C 7.442653 6.357728 5.226326 4.279490 2.804021 29 C 6.497806 5.571696 4.974168 3.767558 2.425099 30 C 5.130478 4.186241 3.798955 2.488289 1.403391 31 C 8.823239 7.772308 6.630719 5.709638 4.234180 32 H 6.656760 7.863161 9.921649 10.071971 11.415243 33 H 4.706612 5.330411 6.685272 7.274480 8.717483 34 H 3.897213 4.626873 6.291434 6.627543 8.002315 35 H 6.048399 7.106942 9.201349 8.942982 9.980671 36 H 1.083050 2.083043 4.468443 3.872325 4.929693 37 H 4.856729 3.503460 1.079037 2.233907 2.939824 38 H 6.217886 4.858534 2.720176 2.747052 2.165935 39 H 8.171218 6.892151 5.061461 4.657610 3.407367 40 H 6.979122 6.212006 5.917310 4.633783 3.406583 41 H 4.508725 3.802501 4.076017 2.680823 2.149482 42 H 2.715482 3.908865 6.134944 5.930361 7.121233 43 H 2.763141 3.479143 5.233506 5.387121 6.698772 26 27 28 29 30 26 C 0.000000 27 C 1.386950 0.000000 28 C 2.413972 1.402372 0.000000 29 C 2.789655 2.426598 1.402803 0.000000 30 C 2.416489 2.791382 2.415020 1.386600 0.000000 31 C 3.721173 2.453448 1.430160 2.455865 3.723146 32 H 12.541033 13.792606 14.028123 13.036658 11.708518 33 H 9.556136 10.907261 11.481409 10.799902 9.434363 34 H 9.026872 10.309024 10.679882 9.835380 8.485157 35 H 11.248568 12.276960 12.179423 11.022815 9.871589 36 H 6.254569 7.329878 7.328590 6.238352 4.937471 37 H 2.891342 4.222688 5.270788 5.302334 4.313757 38 H 1.082810 2.128286 3.386630 3.872296 3.405814 39 H 2.147085 1.082602 2.156426 3.407233 3.873971 40 H 3.872389 3.407009 2.156473 1.082743 2.146499 41 H 3.394968 3.873151 3.397280 2.144008 1.081795 42 H 8.308322 9.460394 9.589895 8.585269 7.301169 43 H 7.689377 8.941593 9.321157 8.526936 7.205429 31 32 33 34 35 31 C 0.000000 32 H 15.387242 0.000000 33 H 12.897937 4.167379 0.000000 34 H 12.067819 5.302899 3.970212 0.000000 35 H 13.388772 6.295704 7.459047 4.263724 0.000000 36 H 8.647103 6.852198 5.483771 4.530631 5.869161 37 H 6.602359 10.762637 7.299923 7.038917 10.120690 38 H 4.579866 12.530015 9.273917 8.952421 11.539521 39 H 2.673798 14.666347 11.612330 11.128451 13.253240 40 H 2.676860 13.386348 11.434530 10.340883 11.128738 41 H 4.597154 10.978922 9.024235 7.923898 8.995387 42 H 10.912203 4.599295 3.841408 4.557951 6.194063 43 H 10.694607 5.143244 2.766496 4.535288 7.281239 36 37 38 39 40 36 H 0.000000 37 H 5.544908 0.000000 38 H 6.604641 2.229089 0.000000 39 H 8.326296 4.665111 2.449711 0.000000 40 H 6.564538 6.324088 4.954996 4.300793 0.000000 41 H 4.140181 4.798940 4.300250 4.955745 2.474259 42 H 2.699469 7.111836 8.466230 10.380528 8.932982 43 H 3.310452 6.070436 7.634521 9.749458 9.069071 41 42 43 41 H 0.000000 42 H 6.586712 0.000000 43 H 6.718618 1.777473 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3081616 0.0579029 0.0547237 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.8525219801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.75D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= -0.000895 0.000130 -0.000299 Rot= 1.000000 -0.000006 -0.000014 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1725 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1780 1239. Error on total polarization charges = 0.01132 SCF Done: E(RB3LYP) = -1755.11177596 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011046 -0.000030129 0.000006707 2 9 0.000031530 0.000008966 0.000036358 3 9 -0.000032116 -0.000032174 -0.000048397 4 8 -0.000040296 -0.000119942 0.000066101 5 1 0.000057885 0.000027496 -0.000051569 6 7 0.000002915 -0.000063558 -0.000014729 7 7 0.000002014 0.000045818 -0.000006110 8 7 -0.000016200 0.000001175 -0.000006806 9 7 0.000013857 0.000015103 -0.000105412 10 7 -0.000009333 -0.000004207 0.000026719 11 6 -0.000015193 0.000008899 0.000043338 12 6 0.000015538 -0.000010753 -0.000032465 13 6 -0.000025367 0.000019891 -0.000011966 14 6 0.000022130 0.000013444 -0.000043339 15 6 -0.000049939 -0.000027359 0.000005244 16 6 0.000023370 0.000036728 0.000020745 17 6 -0.000039502 -0.000111752 -0.000075368 18 6 -0.000006274 0.000133214 0.000011357 19 6 -0.000000017 -0.000064416 -0.000005748 20 6 0.000035466 0.000099907 0.000062908 21 6 0.000023631 0.000024397 -0.000027755 22 6 -0.000019998 0.000036715 0.000059658 23 6 -0.000006196 0.000018074 0.000029824 24 6 -0.000002111 -0.000075230 0.000033538 25 6 -0.000005648 0.000004237 -0.000000018 26 6 0.000005420 -0.000052886 0.000004164 27 6 -0.000001979 -0.000038851 0.000038827 28 6 -0.000006284 -0.000013841 0.000011755 29 6 -0.000003310 0.000052634 -0.000011879 30 6 0.000003496 0.000038895 0.000008535 31 6 0.000023365 0.000003736 -0.000059209 32 1 -0.000008880 -0.000012290 0.000029689 33 1 0.000007904 0.000030121 -0.000007172 34 1 -0.000015758 0.000016302 -0.000007072 35 1 0.000010778 -0.000018993 0.000019667 36 1 0.000007471 0.000002732 0.000006250 37 1 0.000010369 0.000019805 -0.000018266 38 1 -0.000011317 0.000038995 0.000008532 39 1 0.000004685 0.000014690 -0.000029850 40 1 0.000007494 -0.000029140 -0.000010581 41 1 -0.000006028 -0.000012065 0.000026338 42 1 0.000022074 0.000001459 0.000020126 43 1 0.000001400 0.000004155 -0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133214 RMS 0.000035693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087978 RMS 0.000020514 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 2 3 4 5 6 7 8 DE= -2.04D-06 DEPred=-1.78D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-03 DXNew= 4.2426D-01 2.0863D-02 Trust test= 1.14D+00 RLast= 6.95D-03 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00239 0.00441 0.00891 0.01058 0.01084 Eigenvalues --- 0.01178 0.01472 0.01513 0.01612 0.01693 Eigenvalues --- 0.01754 0.01764 0.01785 0.01974 0.02047 Eigenvalues --- 0.02055 0.02086 0.02115 0.02121 0.02156 Eigenvalues --- 0.02158 0.02168 0.02183 0.02188 0.02192 Eigenvalues --- 0.02201 0.02211 0.02246 0.02289 0.02296 Eigenvalues --- 0.02397 0.02459 0.02483 0.02499 0.03165 Eigenvalues --- 0.03949 0.04649 0.05413 0.06326 0.07258 Eigenvalues --- 0.07439 0.08440 0.09523 0.12890 0.14572 Eigenvalues --- 0.15801 0.15955 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16011 0.16062 Eigenvalues --- 0.16378 0.17221 0.20471 0.22025 0.22062 Eigenvalues --- 0.22219 0.22945 0.23452 0.23645 0.23724 Eigenvalues --- 0.23792 0.23955 0.24767 0.24936 0.24968 Eigenvalues --- 0.24976 0.24998 0.25050 0.25354 0.25781 Eigenvalues --- 0.26099 0.26358 0.26992 0.30286 0.33563 Eigenvalues --- 0.34249 0.34466 0.34586 0.35065 0.35152 Eigenvalues --- 0.35303 0.35370 0.35529 0.35547 0.35687 Eigenvalues --- 0.35719 0.35954 0.36014 0.36110 0.36466 Eigenvalues --- 0.38652 0.40398 0.41045 0.41451 0.42181 Eigenvalues --- 0.43057 0.43118 0.43801 0.45143 0.45263 Eigenvalues --- 0.45608 0.46073 0.46415 0.46616 0.47638 Eigenvalues --- 0.48157 0.48720 0.50157 0.51090 0.52054 Eigenvalues --- 0.52674 0.53240 0.54010 0.54340 0.54955 Eigenvalues --- 0.59812 0.64774 1.30686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.48171805D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.61239 -0.88120 -0.40462 -0.17369 -0.10815 RFO-DIIS coefs: -0.02590 -0.01040 -0.00841 Iteration 1 RMS(Cart)= 0.00546335 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38139 0.00003 0.00016 0.00009 0.00024 3.38163 R2 3.21113 0.00000 0.00004 -0.00000 0.00004 3.21116 R3 2.57009 -0.00005 -0.00011 -0.00009 -0.00020 2.56990 R4 2.60756 -0.00006 0.00069 -0.00056 0.00013 2.60769 R5 1.82375 -0.00006 -0.00007 -0.00013 -0.00020 1.82355 R6 2.68672 0.00009 -0.00008 0.00041 0.00033 2.68704 R7 2.57722 0.00003 -0.00005 0.00010 0.00005 2.57727 R8 2.49421 -0.00003 -0.00017 0.00007 -0.00010 2.49410 R9 2.57370 -0.00001 0.00002 0.00001 0.00003 2.57373 R10 2.49489 -0.00001 -0.00001 -0.00001 -0.00002 2.49487 R11 2.55628 0.00002 0.00011 -0.00004 0.00007 2.55635 R12 2.73805 -0.00001 -0.00022 0.00010 -0.00012 2.73793 R13 2.53708 -0.00005 -0.00001 -0.00015 -0.00017 2.53691 R14 2.53721 0.00006 -0.00023 0.00030 0.00007 2.53728 R15 2.18401 0.00003 -0.00002 0.00004 0.00002 2.18404 R16 2.03950 -0.00003 -0.00002 -0.00012 -0.00014 2.03937 R17 2.03746 -0.00003 0.00001 -0.00013 -0.00012 2.03734 R18 2.94647 -0.00001 -0.00032 0.00007 -0.00026 2.94621 R19 2.05275 0.00001 0.00002 0.00005 0.00007 2.05282 R20 2.06224 -0.00000 0.00003 -0.00003 0.00000 2.06225 R21 2.97758 0.00003 0.00005 0.00004 0.00009 2.97767 R22 2.80137 0.00000 0.00029 -0.00012 0.00017 2.80154 R23 2.64688 -0.00001 0.00017 -0.00014 0.00003 2.64691 R24 2.63874 0.00004 0.00017 -0.00003 0.00014 2.63888 R25 2.61955 0.00000 0.00002 -0.00000 0.00001 2.61956 R26 2.04334 -0.00001 0.00006 -0.00009 -0.00003 2.04331 R27 2.63662 0.00008 0.00003 0.00029 0.00032 2.63694 R28 2.60380 -0.00002 -0.00001 -0.00005 -0.00006 2.60374 R29 2.05299 -0.00003 0.00003 -0.00015 -0.00011 2.05287 R30 2.57352 -0.00002 -0.00018 0.00003 -0.00015 2.57337 R31 2.61433 0.00002 -0.00016 0.00018 0.00002 2.61435 R32 2.04667 0.00000 -0.00004 0.00006 0.00002 2.04668 R33 2.64842 -0.00003 0.00008 -0.00016 -0.00009 2.64833 R34 2.03908 -0.00003 0.00001 -0.00013 -0.00012 2.03896 R35 2.78849 0.00002 0.00000 0.00007 0.00007 2.78856 R36 2.65142 0.00002 -0.00005 0.00009 0.00004 2.65146 R37 2.65202 0.00003 0.00014 0.00001 0.00016 2.65218 R38 2.62096 -0.00001 -0.00012 0.00003 -0.00009 2.62087 R39 2.04621 -0.00004 0.00006 -0.00022 -0.00017 2.04605 R40 2.65010 0.00001 0.00007 0.00000 0.00007 2.65017 R41 2.04582 -0.00003 0.00003 -0.00017 -0.00014 2.04568 R42 2.65091 0.00001 0.00001 0.00004 0.00006 2.65097 R43 2.70261 -0.00003 -0.00008 -0.00009 -0.00017 2.70244 R44 2.62029 -0.00003 -0.00012 -0.00003 -0.00015 2.62015 R45 2.04609 -0.00003 0.00004 -0.00016 -0.00012 2.04597 R46 2.04430 -0.00003 -0.00002 -0.00011 -0.00014 2.04416 A1 1.55074 -0.00000 -0.00014 0.00007 -0.00008 1.55067 A2 1.91618 -0.00002 0.00008 -0.00026 -0.00018 1.91600 A3 1.79492 -0.00005 0.00005 -0.00018 -0.00013 1.79479 A4 1.79125 -0.00004 -0.00016 0.00002 -0.00014 1.79111 A5 1.90793 0.00001 0.00011 -0.00009 0.00002 1.90795 A6 2.11274 -0.00001 -0.00012 0.00012 -0.00000 2.11274 A7 2.26241 -0.00001 0.00002 -0.00003 -0.00002 2.26239 A8 1.96953 0.00001 -0.00010 0.00013 0.00002 1.96955 A9 2.00504 0.00005 0.00010 0.00008 0.00018 2.00522 A10 2.15342 -0.00002 0.00005 -0.00008 -0.00003 2.15339 A11 2.12470 -0.00003 -0.00015 0.00000 -0.00014 2.12456 A12 1.92563 0.00002 -0.00010 0.00017 0.00007 1.92570 A13 2.21239 -0.00000 -0.00008 0.00011 0.00003 2.21242 A14 2.14517 -0.00002 0.00018 -0.00028 -0.00010 2.14506 A15 1.97386 -0.00002 0.00000 -0.00011 -0.00010 1.97376 A16 1.87657 0.00001 0.00036 -0.00006 0.00030 1.87687 A17 1.90221 0.00000 -0.00035 0.00022 -0.00013 1.90208 A18 1.92364 0.00001 0.00024 0.00000 0.00024 1.92388 A19 1.87722 0.00001 -0.00005 0.00007 0.00002 1.87724 A20 1.90984 -0.00001 -0.00022 -0.00013 -0.00035 1.90949 A21 1.82896 -0.00001 -0.00011 0.00035 0.00024 1.82919 A22 1.94933 0.00002 0.00034 0.00026 0.00059 1.94992 A23 1.94853 0.00003 -0.00060 0.00092 0.00033 1.94886 A24 1.94343 0.00002 0.00074 -0.00041 0.00033 1.94376 A25 1.93623 -0.00000 0.00059 -0.00062 -0.00003 1.93620 A26 1.85933 -0.00005 -0.00091 -0.00049 -0.00140 1.85793 A27 2.09676 0.00003 0.00001 0.00030 0.00031 2.09707 A28 2.12935 -0.00002 0.00042 -0.00050 -0.00008 2.12927 A29 2.05604 -0.00001 -0.00038 0.00019 -0.00020 2.05584 A30 2.08067 0.00003 -0.00005 0.00020 0.00015 2.08082 A31 2.13900 0.00000 0.00046 -0.00013 0.00033 2.13932 A32 2.06180 -0.00003 -0.00046 -0.00003 -0.00049 2.06131 A33 2.06138 -0.00001 -0.00005 -0.00004 -0.00010 2.06129 A34 2.08627 0.00004 -0.00006 0.00028 0.00022 2.08649 A35 2.13418 -0.00003 0.00013 -0.00027 -0.00015 2.13404 A36 2.04714 -0.00001 0.00015 -0.00016 -0.00001 2.04713 A37 2.08284 -0.00000 0.00001 -0.00004 -0.00004 2.08280 A38 2.15126 0.00002 -0.00018 0.00022 0.00004 2.15130 A39 2.11892 0.00004 -0.00045 0.00044 -0.00001 2.11891 A40 2.06078 0.00001 -0.00021 0.00006 -0.00015 2.06063 A41 2.09547 0.00001 -0.00041 0.00037 -0.00004 2.09544 A42 2.12584 -0.00002 0.00062 -0.00046 0.00016 2.12600 A43 2.24270 0.00006 -0.00035 0.00076 0.00042 2.24312 A44 2.03858 -0.00003 0.00004 -0.00030 -0.00026 2.03833 A45 2.00187 -0.00003 0.00030 -0.00046 -0.00017 2.00170 A46 1.95716 -0.00000 0.00012 -0.00012 0.00000 1.95716 A47 2.19574 0.00004 -0.00015 0.00040 0.00025 2.19599 A48 2.12933 -0.00003 0.00000 -0.00026 -0.00026 2.12908 A49 1.95092 0.00001 0.00002 0.00004 0.00005 1.95097 A50 2.09826 -0.00001 0.00009 -0.00011 -0.00002 2.09823 A51 2.23394 0.00000 -0.00010 0.00008 -0.00002 2.23392 A52 1.99633 -0.00001 0.00011 -0.00011 -0.00000 1.99633 A53 2.09986 0.00001 0.00006 0.00004 0.00010 2.09997 A54 2.18690 -0.00000 -0.00017 0.00006 -0.00010 2.18680 A55 2.12144 -0.00002 -0.00000 -0.00011 -0.00012 2.12132 A56 2.08711 0.00001 0.00005 0.00006 0.00011 2.08722 A57 2.07464 0.00000 -0.00004 0.00005 0.00001 2.07465 A58 2.10863 -0.00000 0.00001 -0.00001 -0.00000 2.10863 A59 2.10619 0.00001 0.00008 0.00002 0.00010 2.10629 A60 2.06833 -0.00000 -0.00009 -0.00001 -0.00010 2.06823 A61 2.09201 -0.00001 0.00007 -0.00012 -0.00005 2.09196 A62 2.09932 -0.00000 -0.00011 0.00003 -0.00008 2.09925 A63 2.09185 0.00001 0.00004 0.00009 0.00013 2.09198 A64 2.09047 0.00002 -0.00008 0.00018 0.00010 2.09057 A65 2.09491 -0.00001 0.00005 -0.00011 -0.00005 2.09486 A66 2.09780 -0.00001 0.00003 -0.00007 -0.00004 2.09776 A67 2.09341 -0.00001 0.00003 -0.00010 -0.00007 2.09334 A68 2.09109 0.00001 0.00003 0.00010 0.00013 2.09123 A69 2.09868 -0.00000 -0.00006 0.00000 -0.00006 2.09862 A70 2.10720 0.00000 0.00001 0.00000 0.00001 2.10721 A71 2.08012 0.00001 0.00000 0.00008 0.00008 2.08020 A72 2.09586 -0.00001 -0.00001 -0.00008 -0.00009 2.09577 A73 3.14065 -0.00003 -0.00168 0.00116 -0.00051 3.14014 A74 3.14156 -0.00001 0.00029 -0.00128 -0.00099 3.14057 D1 -0.00647 -0.00000 -0.00032 0.00051 0.00019 -0.00628 D2 3.08861 0.00000 -0.00086 0.00102 0.00016 3.08877 D3 -0.00127 0.00000 0.00031 -0.00056 -0.00025 -0.00152 D4 3.12857 0.00000 0.00041 -0.00009 0.00033 3.12890 D5 -2.83220 0.00002 0.00496 0.00217 0.00712 -2.82508 D6 -0.72593 0.00005 0.00597 0.00203 0.00799 -0.71793 D7 1.35381 0.00002 0.00463 0.00220 0.00683 1.36064 D8 0.00316 0.00000 -0.00015 0.00033 0.00019 0.00334 D9 3.13761 -0.00000 0.00003 -0.00013 -0.00010 3.13752 D10 -0.00351 0.00000 -0.00004 0.00017 0.00014 -0.00338 D11 3.13738 0.00000 0.00008 0.00011 0.00019 3.13757 D12 -0.00084 0.00000 -0.00027 0.00074 0.00047 -0.00037 D13 -3.12866 0.00000 -0.00036 0.00064 0.00027 -3.12839 D14 -0.00146 -0.00000 0.00026 -0.00068 -0.00041 -0.00187 D15 -3.13605 -0.00000 0.00009 -0.00022 -0.00014 -3.13618 D16 0.00290 -0.00000 0.00020 -0.00060 -0.00040 0.00250 D17 -3.13803 -0.00001 0.00009 -0.00054 -0.00045 -3.13847 D18 3.12918 -0.00000 0.00030 -0.00048 -0.00018 3.12900 D19 -0.01175 -0.00000 0.00019 -0.00042 -0.00022 -0.01197 D20 1.77138 -0.00000 -0.00147 -0.00044 -0.00191 1.76946 D21 -0.35631 -0.00001 -0.00202 -0.00034 -0.00236 -0.35867 D22 -2.42487 -0.00000 -0.00177 -0.00028 -0.00205 -2.42691 D23 -1.35334 -0.00001 -0.00159 -0.00057 -0.00216 -1.35550 D24 2.80215 -0.00001 -0.00214 -0.00047 -0.00261 2.79955 D25 0.73360 -0.00001 -0.00188 -0.00041 -0.00229 0.73131 D26 0.01281 0.00000 0.00024 -0.00032 -0.00008 0.01272 D27 -3.08431 -0.00000 0.00076 -0.00083 -0.00007 -3.08438 D28 -0.01412 -0.00000 0.00001 -0.00011 -0.00011 -0.01423 D29 3.14096 -0.00000 -0.00007 0.00004 -0.00004 3.14092 D30 1.13253 0.00000 0.00022 0.00073 0.00094 1.13347 D31 -0.97765 -0.00003 -0.00052 0.00042 -0.00010 -0.97774 D32 -3.04531 0.00002 -0.00025 0.00171 0.00146 -3.04384 D33 -3.04959 0.00001 0.00085 0.00059 0.00143 -3.04816 D34 1.12342 -0.00002 0.00011 0.00028 0.00039 1.12381 D35 -0.94424 0.00003 0.00038 0.00157 0.00195 -0.94229 D36 -0.96872 0.00000 0.00069 0.00047 0.00116 -0.96755 D37 -3.07889 -0.00002 -0.00005 0.00017 0.00012 -3.07877 D38 1.13663 0.00002 0.00022 0.00146 0.00168 1.13832 D39 -0.04410 0.00000 0.00159 -0.00036 0.00123 -0.04286 D40 -3.13573 0.00000 0.00054 0.00000 0.00054 -3.13519 D41 1.99398 0.00001 0.00214 -0.00002 0.00212 1.99610 D42 -1.09765 0.00001 0.00109 0.00034 0.00143 -1.09622 D43 -2.17594 -0.00001 0.00272 -0.00133 0.00139 -2.17455 D44 1.01561 -0.00001 0.00167 -0.00096 0.00070 1.01632 D45 0.10383 -0.00002 -0.00447 0.00023 -0.00424 0.09959 D46 -3.02893 -0.00001 -0.00328 0.00025 -0.00302 -3.03195 D47 -1.92915 -0.00001 -0.00433 -0.00039 -0.00472 -1.93388 D48 1.22128 -0.00001 -0.00314 -0.00036 -0.00350 1.21778 D49 2.23617 -0.00001 -0.00501 0.00077 -0.00423 2.23194 D50 -0.89658 -0.00000 -0.00382 0.00080 -0.00301 -0.89959 D51 -3.11339 -0.00000 -0.00064 0.00004 -0.00060 -3.11399 D52 -0.03589 0.00000 -0.00177 0.00088 -0.00089 -0.03678 D53 -0.01969 -0.00000 0.00039 -0.00032 0.00007 -0.01963 D54 3.05781 0.00000 -0.00074 0.00051 -0.00023 3.05758 D55 0.06574 0.00002 0.00071 0.00070 0.00142 0.06715 D56 -3.12629 0.00001 0.00085 0.00008 0.00093 -3.12537 D57 -3.02701 0.00001 -0.00033 0.00105 0.00073 -3.02628 D58 0.06415 0.00000 -0.00019 0.00043 0.00024 0.06438 D59 -3.13921 0.00000 -0.00050 0.00045 -0.00005 -3.13926 D60 -0.05370 -0.00000 -0.00027 -0.00027 -0.00054 -0.05424 D61 0.06364 -0.00000 0.00055 -0.00034 0.00020 0.06384 D62 -3.13404 -0.00001 0.00078 -0.00106 -0.00029 -3.13433 D63 -3.11639 -0.00000 0.00021 -0.00001 0.00021 -3.11619 D64 0.08997 -0.00000 0.00066 -0.00034 0.00033 0.09030 D65 0.08206 0.00001 -0.00002 0.00073 0.00071 0.08277 D66 -2.99476 0.00001 0.00043 0.00040 0.00083 -2.99392 D67 -0.03708 -0.00001 0.00022 -0.00063 -0.00041 -0.03749 D68 3.03698 -0.00001 -0.00024 -0.00030 -0.00054 3.03644 D69 3.05458 -0.00001 0.00003 -0.00059 -0.00056 3.05402 D70 -0.03559 0.00000 -0.00012 0.00006 -0.00006 -0.03564 D71 0.06178 -0.00000 0.00191 -0.00072 0.00119 0.06297 D72 -3.13062 0.00000 0.00132 -0.00016 0.00117 -3.12946 D73 -3.08850 -0.00001 0.00074 -0.00075 -0.00001 -3.08850 D74 0.00229 -0.00000 0.00015 -0.00019 -0.00003 0.00226 D75 0.00894 -0.00000 -0.00026 0.00052 0.00026 0.00920 D76 3.13627 -0.00000 -0.00017 0.00036 0.00019 3.13645 D77 -3.11977 -0.00000 -0.00037 -0.00000 -0.00037 -3.12014 D78 0.00755 -0.00000 -0.00028 -0.00016 -0.00044 0.00711 D79 -3.01403 -0.00001 -0.00181 -0.00054 -0.00235 -3.01637 D80 0.12631 -0.00001 -0.00164 -0.00071 -0.00235 0.12397 D81 0.14262 -0.00001 -0.00190 -0.00037 -0.00227 0.14035 D82 -3.00022 -0.00001 -0.00173 -0.00054 -0.00227 -3.00249 D83 -3.13943 -0.00000 0.00013 -0.00014 -0.00002 -3.13945 D84 0.01224 -0.00000 0.00006 -0.00028 -0.00021 0.01202 D85 0.00340 0.00000 -0.00005 0.00003 -0.00002 0.00338 D86 -3.12811 -0.00000 -0.00011 -0.00011 -0.00021 -3.12833 D87 3.13852 0.00000 -0.00007 0.00012 0.00005 3.13857 D88 -0.00122 0.00000 -0.00015 0.00021 0.00006 -0.00116 D89 -0.00429 0.00000 0.00010 -0.00004 0.00005 -0.00424 D90 3.13916 0.00000 0.00002 0.00004 0.00006 3.13922 D91 -0.00047 -0.00000 0.00000 -0.00002 -0.00001 -0.00049 D92 -3.13887 -0.00000 -0.00005 -0.00003 -0.00008 -3.13895 D93 3.13126 0.00000 0.00006 0.00011 0.00018 3.13144 D94 -0.00714 0.00000 0.00001 0.00010 0.00011 -0.00703 D95 -0.00163 0.00000 -0.00001 0.00002 0.00001 -0.00162 D96 3.14122 0.00000 -0.00010 0.00010 -0.00001 3.14122 D97 3.13678 0.00000 0.00005 0.00003 0.00008 3.13685 D98 -0.00355 0.00000 -0.00005 0.00011 0.00006 -0.00349 D99 0.00075 0.00000 0.00006 -0.00004 0.00002 0.00077 D100 -3.14111 0.00000 0.00001 0.00001 0.00002 -3.14109 D101 3.14108 -0.00000 0.00015 -0.00011 0.00004 3.14112 D102 -0.00078 -0.00000 0.00011 -0.00006 0.00004 -0.00074 D103 0.00224 -0.00000 -0.00010 0.00005 -0.00005 0.00219 D104 -3.14122 -0.00000 -0.00002 -0.00004 -0.00006 -3.14128 D105 -3.13908 -0.00000 -0.00006 0.00000 -0.00005 -3.13913 D106 0.00064 -0.00000 0.00002 -0.00008 -0.00006 0.00058 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.022169 0.001800 NO RMS Displacement 0.005465 0.001200 NO Predicted change in Energy=-6.670492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108921 5.326722 7.717185 2 9 0 -0.383719 7.457854 1.429337 3 9 0 2.944157 10.187812 4.794752 4 8 0 2.685051 5.919099 5.017769 5 1 0 1.744548 5.734384 4.905873 6 7 0 5.278676 6.050937 1.645563 7 7 0 4.960672 8.116386 2.512456 8 7 0 4.774486 7.163669 3.467758 9 7 0 1.871731 7.711245 8.752946 10 7 0 -0.041991 9.163983 15.983029 11 6 0 5.258044 7.399685 1.444321 12 6 0 4.968439 5.940441 2.923639 13 6 0 4.407943 7.524989 4.822106 14 6 0 2.891011 7.322330 5.119672 15 6 0 1.994071 8.119112 4.098146 16 6 0 1.168261 7.430280 3.200671 17 6 0 0.412174 8.149492 2.288175 18 6 0 0.394131 9.544676 2.270950 19 6 0 1.241201 10.198228 3.139156 20 6 0 2.031591 9.512286 4.010468 21 6 0 2.543329 7.829924 6.468490 22 6 0 2.174205 7.110561 7.591081 23 6 0 1.682010 5.492341 9.353599 24 6 0 1.607336 6.837970 9.737958 25 6 0 1.255717 7.321011 11.087240 26 6 0 1.119936 6.439338 12.170237 27 6 0 0.786440 6.909520 13.431668 28 6 0 0.581714 8.282127 13.633616 29 6 0 0.717465 9.172506 12.558098 30 6 0 1.052148 8.693110 11.300874 31 6 0 0.237261 8.770759 14.932727 32 1 0 5.472980 7.861408 0.492872 33 1 0 4.873051 5.026690 3.487808 34 1 0 1.137514 6.350678 3.149023 35 1 0 -0.316766 10.059890 1.631185 36 1 0 2.568734 8.903733 6.607434 37 1 0 1.495399 4.617793 9.957356 38 1 0 1.282355 5.376669 12.041239 39 1 0 0.686339 6.221781 14.261647 40 1 0 0.560013 10.232354 12.713424 41 1 0 1.157692 9.377700 10.470019 42 1 0 4.683934 8.565269 4.969431 43 1 0 4.966795 6.899256 5.520005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091687 0.000000 3 F 5.733099 5.463831 0.000000 4 O 2.823063 4.966081 4.282380 0.000000 5 H 2.863989 4.425627 4.613504 0.964979 0.000000 6 N 6.887411 5.838569 5.699220 4.256295 4.818701 7 N 6.557737 5.492661 3.683207 4.035234 4.663242 8 N 5.342026 5.554168 3.775773 2.883961 3.645758 9 N 2.610557 7.667237 4.790697 4.221946 4.327139 10 N 9.363502 14.657339 11.625095 11.755975 11.732743 11 C 7.318673 5.642083 4.934888 4.645639 5.205787 12 C 5.615299 5.760302 5.063491 3.098338 3.790143 13 C 4.301089 5.871577 3.038756 2.363372 3.210444 14 C 3.367669 4.935666 2.884334 1.421922 1.970192 15 C 4.572535 3.635064 2.380639 2.482583 2.530140 16 C 5.070375 2.355212 3.646763 2.808232 2.473031 17 C 6.349893 1.359931 4.104706 4.194199 3.802671 18 C 7.098812 2.380796 3.644973 5.092950 4.825430 19 C 6.741133 3.615729 2.375114 4.891302 4.827064 20 C 5.591483 4.088600 1.379932 3.788491 3.893159 21 C 2.830896 5.839444 2.919194 2.403317 2.733333 22 C 1.789482 6.680620 4.228682 2.881403 3.047755 23 C 1.699274 8.421664 6.665099 4.470754 4.454747 24 C 2.572738 8.566314 6.119135 4.928081 4.958405 25 C 4.007794 9.797018 7.117919 6.391153 6.400440 26 C 4.695283 10.893360 8.472108 7.340166 7.325169 27 C 6.075321 12.071698 9.486794 8.682129 8.659567 28 C 6.787557 12.270123 9.345495 9.178276 9.166061 29 C 6.337243 11.313795 8.139935 8.444680 8.451754 30 C 5.029132 10.051608 6.938548 7.059669 7.080220 31 C 8.211489 13.581270 10.588383 10.603304 10.584390 32 H 8.362549 5.944809 5.505749 5.658605 6.156298 33 H 5.061429 6.146665 5.662677 2.815052 3.507031 34 H 4.781236 2.548982 4.549283 2.464415 1.958272 35 H 8.082465 2.610712 4.545123 6.134004 5.803671 36 H 3.773325 6.133534 2.252913 3.383579 3.690442 37 H 2.428447 9.182818 7.731526 5.244825 5.179415 38 H 4.402629 10.941645 8.855521 7.182682 7.159262 39 H 6.756837 12.936038 10.509483 9.462333 9.428037 40 H 7.171244 11.658435 8.269914 9.074308 9.088053 41 H 4.989324 9.369935 6.004697 6.634891 6.676666 42 H 4.966793 6.280107 2.385369 3.316638 4.081413 43 H 3.932926 6.758224 3.928315 2.533635 3.480942 6 7 8 9 10 6 N 0.000000 7 N 2.262457 0.000000 8 N 2.193804 1.361961 0.000000 9 N 8.054737 6.974914 6.054671 0.000000 10 N 15.606520 14.407652 13.558455 7.618849 0.000000 11 C 1.363835 1.320228 2.093759 8.061029 15.574888 12 C 1.319823 2.214469 1.352765 6.834192 14.354208 13 C 3.608522 2.447396 1.448850 4.681727 12.126599 14 C 4.403046 3.422221 2.510273 3.793530 11.402048 15 C 4.591421 3.363799 3.006821 4.674237 12.103212 16 C 4.606133 3.914941 3.625918 5.603711 12.956045 17 C 5.338514 4.554144 4.625260 6.641960 13.739886 18 C 6.037889 4.790786 5.127285 6.896452 13.724294 19 C 5.977629 4.308280 4.669115 6.172301 12.949182 20 C 5.302573 3.573806 3.651576 5.075471 12.155792 21 C 5.823019 4.644978 3.798204 2.384087 9.949373 22 C 6.790414 5.879500 4.875046 1.342476 8.919240 23 C 8.524192 8.027234 6.855646 2.306580 7.771903 24 C 8.921043 8.067657 7.032235 1.342670 6.865240 25 C 10.341303 9.374766 8.394224 2.445543 5.389744 26 C 11.323195 10.527891 9.466443 3.723012 4.828161 27 C 12.642374 11.752019 10.735391 4.869400 3.504046 28 C 13.067252 11.953365 11.053278 5.080451 2.585811 29 C 12.232427 10.956054 10.155251 4.236366 3.508133 30 C 10.865986 9.635635 8.806401 2.850914 4.831297 31 C 14.469348 13.304208 12.434415 6.479487 1.155742 32 H 2.155054 2.099093 3.134434 9.012235 16.494137 33 H 2.146504 3.241175 2.139345 6.628457 14.050102 34 H 4.415820 4.259047 3.740336 5.813275 13.191573 35 H 6.883378 5.692556 6.138563 7.811859 14.382404 36 H 6.332645 4.807300 4.213162 2.551679 9.735778 37 H 9.244079 8.926075 7.703816 3.340909 7.703255 38 H 11.157746 10.575149 9.428305 4.075595 5.624531 39 H 13.426999 12.645274 11.580507 5.828330 3.485710 40 H 12.737644 11.309415 10.614186 4.874626 3.492011 41 H 10.291787 8.909342 8.186256 2.497051 5.646078 42 H 4.209950 2.512928 2.056138 4.790912 11.999673 43 H 3.978469 3.244503 2.078128 4.548699 11.819128 11 12 13 14 15 11 C 0.000000 12 C 2.098010 0.000000 13 C 3.485370 2.535573 0.000000 14 C 4.372303 3.323836 1.559069 0.000000 15 C 4.267773 3.869489 2.589185 1.575715 0.000000 16 C 4.451071 4.091176 3.624026 2.581102 1.400683 17 C 4.975616 5.103261 4.772523 3.853077 2.404021 18 C 5.379773 5.860103 5.167032 4.391862 2.816147 19 C 5.180670 5.662818 4.472894 3.862009 2.410228 20 C 4.632299 4.750195 3.202367 2.600932 1.396434 21 C 5.726872 4.692257 2.506063 1.482513 2.450274 22 C 6.883045 5.564346 3.581697 2.581961 3.640085 23 C 8.887219 7.235040 5.665404 4.768300 5.883630 24 C 9.078965 7.650982 5.699210 4.817779 5.796410 25 C 10.440818 9.073845 7.016412 6.187573 7.073158 26 C 11.536528 10.027934 8.123094 7.323036 8.291225 27 C 12.803593 11.351075 9.360483 8.584225 9.488737 28 C 13.085323 11.808067 9.636181 8.873630 9.640877 29 C 12.135724 11.015436 8.728087 7.967286 8.620334 30 C 10.794172 9.648450 7.389201 6.593005 7.286699 31 C 14.457704 13.214120 11.007779 10.268223 10.995416 32 H 1.079186 3.138998 4.470990 5.325828 5.016694 33 H 3.155180 1.078112 2.870223 3.444042 4.268971 34 H 4.580960 3.859414 3.856672 2.811106 2.182174 35 H 6.179816 6.824492 6.239437 5.472989 3.897754 36 H 6.012677 5.301890 2.910502 2.195025 2.691170 37 H 9.714329 7.955161 6.580691 5.715369 6.843848 38 H 11.497537 9.850669 8.154781 7.367596 8.433283 39 H 13.659128 12.122952 10.230035 9.468236 10.421458 40 H 12.533483 11.562640 9.187452 8.459720 8.985840 41 H 10.108840 9.126029 6.774628 5.987917 6.548613 42 H 3.756938 3.340050 1.086304 2.186788 2.862439 43 H 4.116607 2.767751 1.091293 2.155954 3.513804 16 17 18 19 20 16 C 0.000000 17 C 1.386211 0.000000 18 C 2.436048 1.395407 0.000000 19 C 2.769592 2.368285 1.377839 0.000000 20 C 2.394966 2.728738 2.389194 1.361770 0.000000 21 C 3.567796 4.703082 5.017845 4.288225 3.022266 22 C 4.515512 5.683744 6.115339 5.497620 4.313863 23 C 6.471328 7.654617 8.260992 7.807625 6.695612 24 C 6.578734 7.658183 8.034572 7.414148 6.335306 25 C 7.887811 8.878146 9.133126 8.452847 7.448783 26 C 9.024269 10.053890 10.400280 9.782863 8.766754 27 C 10.251355 11.218513 11.474301 10.814723 9.853112 28 C 10.484084 11.347482 11.434133 10.688314 9.809200 29 C 9.528904 10.325264 10.298955 9.489093 8.654730 30 C 8.198873 9.051731 9.093827 8.301492 7.401377 31 C 11.845033 12.661014 12.686377 11.921992 11.093477 32 H 5.103789 5.377533 5.638232 5.511034 5.190572 33 H 4.425513 5.575880 6.477165 6.329036 5.335508 34 H 1.081274 2.122006 3.394887 3.848960 3.396650 35 H 3.403445 2.147699 1.086333 2.172642 3.387571 36 H 3.967169 4.886270 4.893343 3.932813 2.720863 37 H 7.325975 8.512498 9.196076 8.814405 7.720690 38 H 9.076673 10.176837 10.659258 10.124042 9.064103 39 H 11.137231 12.130757 12.446037 11.824966 10.850060 40 H 9.935495 10.632308 10.466407 9.598531 8.855816 41 H 7.525688 8.307036 8.236239 7.377113 6.519786 42 H 4.095934 5.060626 5.161729 4.227159 2.975126 43 H 4.482205 5.722970 6.201924 5.516495 4.209757 21 22 23 24 25 21 C 0.000000 22 C 1.383454 0.000000 23 C 3.811826 2.442819 0.000000 24 C 3.542524 2.237125 1.401437 0.000000 25 C 4.821803 3.620916 2.555635 1.475644 0.000000 26 C 6.039015 4.746651 3.024265 2.512459 1.403093 27 C 7.240142 6.006560 4.409205 3.784506 2.426086 28 C 7.442543 6.357737 5.226098 4.279444 2.803936 29 C 6.497663 5.571801 4.974211 3.767641 2.425113 30 C 5.130365 4.186411 3.799149 2.488471 1.403473 31 C 8.823063 7.772244 6.630385 5.709502 4.234005 32 H 6.655213 7.863222 9.924536 10.072847 11.415689 33 H 4.708524 5.335086 6.693809 7.280797 8.723553 34 H 3.896581 4.624287 6.287287 6.623613 7.998175 35 H 6.045859 7.100974 9.192024 8.933236 9.969510 36 H 1.083059 2.082949 4.468254 3.871930 4.929267 37 H 4.856761 3.503417 1.078972 2.233798 2.939639 38 H 6.218042 4.858568 2.719653 2.747020 2.165939 39 H 8.171158 6.892033 5.060867 4.657433 3.407251 40 H 6.978854 6.212053 5.917350 4.633803 3.406523 41 H 4.508640 3.802828 4.076435 2.681105 2.149544 42 H 2.714793 3.909983 6.138027 5.931937 7.122390 43 H 2.763866 3.483183 5.240770 5.392666 6.704035 26 27 28 29 30 26 C 0.000000 27 C 1.386902 0.000000 28 C 2.413925 1.402408 0.000000 29 C 2.789736 2.426724 1.402833 0.000000 30 C 2.416584 2.791430 2.414933 1.386523 0.000000 31 C 3.721020 2.453363 1.430070 2.455781 3.722960 32 H 12.543211 13.794281 14.027852 13.034707 11.706767 33 H 9.563788 10.914477 11.486987 10.804020 9.438535 34 H 9.021667 10.303802 10.675490 9.832082 8.482155 35 H 11.235842 12.263494 12.166595 11.011562 9.861283 36 H 6.254361 7.329640 7.328156 6.237775 4.936878 37 H 2.890648 4.222023 5.270394 5.302307 4.313899 38 H 1.082722 2.128111 3.386481 3.872290 3.405866 39 H 2.146935 1.082529 2.156478 3.407320 3.873947 40 H 3.872408 3.407106 2.156527 1.082680 2.146338 41 H 3.395017 3.873127 3.397113 2.143824 1.081722 42 H 8.311034 9.462633 9.590437 8.584258 7.300232 43 H 7.696456 8.948178 9.325875 8.529902 7.208385 31 32 33 34 35 31 C 0.000000 32 H 15.386653 0.000000 33 H 12.903286 4.167155 0.000000 34 H 12.063289 5.304123 3.977682 0.000000 35 H 13.375344 6.296844 7.464205 4.263452 0.000000 36 H 8.646615 6.849012 5.483923 4.530683 5.867356 37 H 6.601845 10.766553 7.309637 7.034513 10.110662 38 H 4.579605 12.533956 9.283144 8.946573 11.526446 39 H 2.673819 14.668997 11.620345 11.122526 13.238802 40 H 2.676890 13.382844 11.437361 10.338214 11.118205 41 H 4.596884 10.975623 9.026985 7.922136 8.986901 42 H 10.912489 4.599738 3.840900 4.560197 6.195545 43 H 10.699082 5.143348 2.764980 4.537167 7.282070 36 37 38 39 40 36 H 0.000000 37 H 5.544665 0.000000 38 H 6.604634 2.227969 0.000000 39 H 8.326058 4.664148 2.449421 0.000000 40 H 6.563787 6.324094 4.954926 4.300890 0.000000 41 H 4.139474 4.799332 4.300294 4.955648 2.473969 42 H 2.696606 7.115387 8.470442 10.383544 8.930584 43 H 3.309249 6.078302 7.643289 9.756925 9.070532 41 42 43 41 H 0.000000 42 H 6.584140 0.000000 43 H 6.719717 1.777285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3079700 0.0579201 0.0547506 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.8989895806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.77D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.002226 -0.002258 0.001827 Rot= 1.000000 0.000043 -0.000017 -0.000103 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1725 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3485 2678. EnCoef did 9 forward-backward iterations Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177682 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015600 0.000048873 -0.000035721 2 9 0.000000669 0.000002014 -0.000004552 3 9 -0.000075180 -0.000032412 -0.000059555 4 8 -0.000007689 0.000083268 0.000069783 5 1 -0.000011290 -0.000023735 -0.000007430 6 7 0.000000109 -0.000002120 -0.000029379 7 7 -0.000055813 -0.000036004 -0.000019262 8 7 0.000061836 -0.000001555 -0.000017245 9 7 0.000006953 0.000009200 -0.000015570 10 7 0.000028877 0.000012021 0.000008643 11 6 0.000036473 0.000021673 0.000010983 12 6 -0.000036571 0.000038935 0.000027036 13 6 0.000018444 0.000009255 0.000030453 14 6 0.000047782 0.000026960 0.000041630 15 6 -0.000063398 -0.000024464 -0.000006533 16 6 0.000017032 0.000046507 0.000008425 17 6 -0.000005117 -0.000001537 -0.000011371 18 6 0.000027283 -0.000014541 0.000009210 19 6 -0.000034390 -0.000001513 -0.000020199 20 6 0.000121870 0.000051706 0.000084334 21 6 -0.000006882 -0.000081704 -0.000071481 22 6 0.000008312 -0.000025389 0.000027505 23 6 0.000034523 0.000024970 -0.000027672 24 6 -0.000040364 -0.000027623 0.000047441 25 6 0.000000600 0.000033335 -0.000010360 26 6 0.000000012 0.000012378 -0.000025084 27 6 -0.000004561 0.000038280 0.000015959 28 6 0.000031921 -0.000007583 -0.000015586 29 6 -0.000003264 -0.000014918 0.000029433 30 6 0.000019621 -0.000065938 -0.000026373 31 6 -0.000061075 -0.000014938 0.000017806 32 1 0.000004549 0.000003466 -0.000022303 33 1 -0.000004237 -0.000016220 0.000015549 34 1 -0.000018798 -0.000020561 -0.000006976 35 1 -0.000020316 -0.000001001 -0.000001494 36 1 0.000010230 0.000000045 0.000004793 37 1 -0.000002935 -0.000017416 -0.000000399 38 1 0.000000794 -0.000014485 -0.000006425 39 1 -0.000001882 -0.000002445 0.000018014 40 1 -0.000001282 0.000008808 0.000010708 41 1 0.000003063 0.000007860 -0.000021829 42 1 0.000000378 -0.000021420 -0.000016843 43 1 -0.000010682 -0.000010033 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121870 RMS 0.000031205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107180 RMS 0.000023076 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 2 3 4 5 6 7 8 9 DE= -8.67D-07 DEPred=-6.67D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.85D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00187 0.00254 0.00866 0.01069 0.01083 Eigenvalues --- 0.01192 0.01472 0.01514 0.01617 0.01754 Eigenvalues --- 0.01760 0.01769 0.01845 0.01983 0.02049 Eigenvalues --- 0.02055 0.02104 0.02115 0.02121 0.02156 Eigenvalues --- 0.02158 0.02182 0.02188 0.02192 0.02193 Eigenvalues --- 0.02210 0.02240 0.02256 0.02289 0.02313 Eigenvalues --- 0.02397 0.02461 0.02482 0.02500 0.03229 Eigenvalues --- 0.03993 0.04674 0.05415 0.06523 0.07405 Eigenvalues --- 0.07557 0.08406 0.09521 0.12918 0.14567 Eigenvalues --- 0.15849 0.15953 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16175 Eigenvalues --- 0.16528 0.17360 0.20475 0.22041 0.22057 Eigenvalues --- 0.22837 0.22947 0.23421 0.23654 0.23769 Eigenvalues --- 0.23846 0.23948 0.24890 0.24939 0.24975 Eigenvalues --- 0.24997 0.25032 0.25368 0.25689 0.25764 Eigenvalues --- 0.26110 0.26945 0.27666 0.29786 0.33689 Eigenvalues --- 0.34420 0.34581 0.34734 0.35143 0.35183 Eigenvalues --- 0.35365 0.35518 0.35540 0.35587 0.35704 Eigenvalues --- 0.35886 0.35924 0.36057 0.36165 0.36563 Eigenvalues --- 0.39003 0.40765 0.41081 0.41457 0.42207 Eigenvalues --- 0.43097 0.43334 0.43938 0.45129 0.45361 Eigenvalues --- 0.45616 0.46190 0.46432 0.46679 0.47655 Eigenvalues --- 0.48522 0.48660 0.50938 0.51250 0.52430 Eigenvalues --- 0.53073 0.53308 0.54090 0.54938 0.55853 Eigenvalues --- 0.59769 0.65488 1.30707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.34482157D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84464 1.39220 -0.53274 -0.41262 -0.19807 RFO-DIIS coefs: -0.05834 -0.01694 -0.01647 -0.00166 Iteration 1 RMS(Cart)= 0.00361709 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38163 -0.00006 0.00008 -0.00012 -0.00004 3.38160 R2 3.21116 -0.00001 -0.00000 0.00001 0.00001 3.21117 R3 2.56990 0.00000 -0.00003 -0.00004 -0.00007 2.56983 R4 2.60769 -0.00010 0.00066 -0.00052 0.00013 2.60783 R5 1.82355 0.00002 -0.00002 -0.00000 -0.00003 1.82352 R6 2.68704 -0.00006 -0.00017 0.00012 -0.00004 2.68700 R7 2.57727 0.00001 -0.00006 0.00005 -0.00001 2.57726 R8 2.49410 0.00004 -0.00011 0.00008 -0.00002 2.49408 R9 2.57373 0.00000 0.00003 -0.00001 0.00002 2.57375 R10 2.49487 0.00000 -0.00000 0.00001 0.00000 2.49487 R11 2.55635 -0.00003 0.00006 -0.00006 0.00001 2.55636 R12 2.73793 0.00003 -0.00016 0.00012 -0.00004 2.73789 R13 2.53691 -0.00000 0.00004 -0.00006 -0.00002 2.53689 R14 2.53728 0.00003 -0.00025 0.00023 -0.00002 2.53726 R15 2.18404 0.00001 -0.00003 0.00002 -0.00000 2.18403 R16 2.03937 0.00002 0.00002 -0.00000 0.00002 2.03939 R17 2.03734 0.00002 0.00004 -0.00001 0.00003 2.03737 R18 2.94621 0.00002 -0.00025 0.00010 -0.00015 2.94606 R19 2.05282 -0.00002 0.00000 -0.00002 -0.00001 2.05280 R20 2.06225 0.00000 0.00003 -0.00001 0.00002 2.06226 R21 2.97767 0.00003 -0.00002 0.00003 0.00001 2.97768 R22 2.80154 -0.00009 0.00024 -0.00026 -0.00002 2.80152 R23 2.64691 0.00000 0.00015 -0.00008 0.00007 2.64698 R24 2.63888 0.00002 0.00010 -0.00006 0.00004 2.63892 R25 2.61956 -0.00001 0.00001 -0.00001 -0.00001 2.61955 R26 2.04331 0.00002 0.00006 0.00000 0.00006 2.04338 R27 2.63694 -0.00003 -0.00005 0.00008 0.00002 2.63696 R28 2.60374 -0.00000 0.00003 -0.00003 0.00001 2.60374 R29 2.05287 0.00001 0.00006 -0.00003 0.00002 2.05289 R30 2.57337 0.00004 -0.00012 0.00010 -0.00003 2.57334 R31 2.61435 -0.00002 -0.00015 0.00012 -0.00004 2.61431 R32 2.04668 0.00000 -0.00003 0.00004 0.00001 2.04670 R33 2.64833 0.00000 0.00011 -0.00009 0.00001 2.64835 R34 2.03896 0.00001 0.00004 -0.00003 0.00001 2.03897 R35 2.78856 -0.00001 -0.00002 0.00002 0.00001 2.78857 R36 2.65146 0.00000 -0.00006 0.00005 -0.00000 2.65146 R37 2.65218 -0.00005 0.00009 -0.00010 -0.00001 2.65217 R38 2.62087 0.00004 -0.00009 0.00011 0.00002 2.62089 R39 2.04605 0.00001 0.00009 -0.00007 0.00002 2.04607 R40 2.65017 -0.00002 0.00004 -0.00005 -0.00001 2.65016 R41 2.04568 0.00002 0.00006 -0.00004 0.00002 2.04571 R42 2.65097 -0.00001 -0.00000 0.00000 0.00000 2.65097 R43 2.70244 0.00003 -0.00004 0.00003 -0.00000 2.70244 R44 2.62015 0.00005 -0.00008 0.00009 0.00001 2.62016 R45 2.04597 0.00001 0.00007 -0.00005 0.00002 2.04599 R46 2.04416 0.00002 0.00001 0.00001 0.00002 2.04418 A1 1.55067 0.00000 -0.00010 0.00007 -0.00003 1.55063 A2 1.91600 0.00004 0.00013 0.00008 0.00022 1.91621 A3 1.79479 -0.00000 0.00015 -0.00014 0.00001 1.79480 A4 1.79111 0.00002 -0.00003 0.00007 0.00004 1.79114 A5 1.90795 -0.00001 0.00005 -0.00010 -0.00005 1.90791 A6 2.11274 0.00003 -0.00006 0.00015 0.00009 2.11283 A7 2.26239 -0.00003 0.00001 -0.00006 -0.00004 2.26235 A8 1.96955 -0.00001 -0.00009 0.00010 0.00001 1.96956 A9 2.00522 -0.00002 -0.00005 0.00002 -0.00003 2.00519 A10 2.15339 0.00000 0.00010 -0.00008 0.00002 2.15340 A11 2.12456 0.00002 -0.00005 0.00006 0.00001 2.12457 A12 1.92570 0.00000 -0.00012 0.00015 0.00003 1.92573 A13 2.21242 0.00000 -0.00006 0.00005 -0.00002 2.21240 A14 2.14506 -0.00001 0.00019 -0.00020 -0.00001 2.14505 A15 1.97376 -0.00000 0.00003 -0.00006 -0.00003 1.97373 A16 1.87687 -0.00001 0.00027 -0.00016 0.00011 1.87698 A17 1.90208 0.00000 -0.00030 0.00020 -0.00010 1.90198 A18 1.92388 0.00001 0.00017 -0.00001 0.00016 1.92404 A19 1.87724 -0.00001 -0.00007 -0.00001 -0.00008 1.87716 A20 1.90949 0.00001 -0.00011 0.00004 -0.00007 1.90942 A21 1.82919 0.00000 -0.00013 0.00020 0.00007 1.82926 A22 1.94992 0.00000 0.00017 -0.00006 0.00011 1.95003 A23 1.94886 -0.00006 -0.00052 0.00016 -0.00036 1.94849 A24 1.94376 0.00001 0.00062 -0.00023 0.00040 1.94416 A25 1.93620 0.00004 0.00055 -0.00018 0.00038 1.93658 A26 1.85793 0.00001 -0.00065 0.00010 -0.00055 1.85737 A27 2.09707 -0.00002 -0.00002 0.00013 0.00011 2.09718 A28 2.12927 0.00003 0.00037 -0.00033 0.00004 2.12931 A29 2.05584 -0.00001 -0.00031 0.00017 -0.00014 2.05569 A30 2.08082 0.00002 -0.00011 0.00016 0.00005 2.08087 A31 2.13932 0.00000 0.00038 -0.00009 0.00029 2.13961 A32 2.06131 -0.00003 -0.00032 -0.00004 -0.00035 2.06096 A33 2.06129 0.00001 -0.00004 0.00003 -0.00001 2.06128 A34 2.08649 0.00000 -0.00011 0.00014 0.00003 2.08653 A35 2.13404 -0.00001 0.00016 -0.00020 -0.00004 2.13400 A36 2.04713 0.00001 0.00018 -0.00011 0.00007 2.04720 A37 2.08280 -0.00001 -0.00001 -0.00006 -0.00007 2.08273 A38 2.15130 0.00001 -0.00019 0.00017 -0.00002 2.15128 A39 2.11891 0.00002 -0.00050 0.00037 -0.00013 2.11878 A40 2.06063 0.00004 -0.00022 0.00011 -0.00011 2.06052 A41 2.09544 -0.00001 -0.00036 0.00031 -0.00005 2.09538 A42 2.12600 -0.00003 0.00060 -0.00044 0.00016 2.12616 A43 2.24312 -0.00011 -0.00036 0.00018 -0.00018 2.24294 A44 2.03833 0.00006 0.00005 -0.00003 0.00002 2.03834 A45 2.00170 0.00005 0.00031 -0.00015 0.00015 2.00186 A46 1.95716 0.00002 0.00010 -0.00007 0.00003 1.95720 A47 2.19599 -0.00010 -0.00017 0.00002 -0.00015 2.19583 A48 2.12908 0.00008 0.00004 0.00009 0.00013 2.12921 A49 1.95097 0.00001 0.00000 0.00003 0.00003 1.95100 A50 2.09823 -0.00001 0.00009 -0.00011 -0.00002 2.09821 A51 2.23392 0.00000 -0.00008 0.00007 -0.00001 2.23391 A52 1.99633 -0.00002 0.00010 -0.00013 -0.00004 1.99629 A53 2.09997 -0.00002 0.00004 -0.00005 -0.00001 2.09996 A54 2.18680 0.00004 -0.00013 0.00019 0.00005 2.18685 A55 2.12132 0.00003 0.00002 0.00006 0.00009 2.12140 A56 2.08722 -0.00002 0.00001 -0.00005 -0.00004 2.08718 A57 2.07465 -0.00001 -0.00004 -0.00001 -0.00005 2.07460 A58 2.10863 0.00000 0.00001 0.00002 0.00003 2.10865 A59 2.10629 -0.00001 0.00006 -0.00004 0.00002 2.10630 A60 2.06823 0.00000 -0.00006 0.00002 -0.00004 2.06819 A61 2.09196 0.00000 0.00007 -0.00005 0.00003 2.09198 A62 2.09925 0.00001 -0.00008 0.00008 0.00000 2.09925 A63 2.09198 -0.00001 0.00000 -0.00003 -0.00003 2.09195 A64 2.09057 -0.00001 -0.00009 0.00004 -0.00006 2.09051 A65 2.09486 0.00000 0.00004 -0.00002 0.00002 2.09488 A66 2.09776 0.00001 0.00005 -0.00001 0.00004 2.09779 A67 2.09334 0.00001 0.00005 -0.00001 0.00004 2.09338 A68 2.09123 -0.00001 -0.00000 -0.00003 -0.00003 2.09120 A69 2.09862 0.00000 -0.00005 0.00004 -0.00001 2.09861 A70 2.10721 0.00000 0.00000 0.00001 0.00002 2.10723 A71 2.08020 -0.00001 -0.00001 -0.00002 -0.00003 2.08016 A72 2.09577 0.00001 0.00001 0.00001 0.00002 2.09579 A73 3.14014 0.00002 -0.00026 0.00038 0.00011 3.14026 A74 3.14057 0.00005 0.00037 0.00105 0.00142 3.14199 D1 -0.00628 -0.00001 0.00037 -0.00033 0.00004 -0.00624 D2 3.08877 0.00001 -0.00038 0.00075 0.00036 3.08913 D3 -0.00152 0.00001 -0.00036 0.00039 0.00004 -0.00148 D4 3.12890 0.00000 0.00010 -0.00001 0.00010 3.12900 D5 -2.82508 0.00000 0.00329 0.00029 0.00359 -2.82149 D6 -0.71793 0.00001 0.00406 0.00011 0.00417 -0.71377 D7 1.36064 -0.00001 0.00298 0.00030 0.00329 1.36393 D8 0.00334 -0.00001 -0.00006 -0.00016 -0.00022 0.00312 D9 3.13752 0.00000 0.00002 0.00008 0.00010 3.13762 D10 -0.00338 -0.00000 -0.00011 0.00004 -0.00007 -0.00345 D11 3.13757 0.00001 -0.00001 0.00010 0.00009 3.13765 D12 -0.00037 -0.00002 -0.00025 -0.00017 -0.00042 -0.00079 D13 -3.12839 -0.00001 -0.00033 0.00013 -0.00020 -3.12859 D14 -0.00187 0.00002 0.00019 0.00021 0.00040 -0.00147 D15 -3.13618 0.00000 0.00011 -0.00003 0.00008 -3.13610 D16 0.00250 0.00002 0.00024 0.00008 0.00032 0.00282 D17 -3.13847 0.00001 0.00014 0.00003 0.00017 -3.13830 D18 3.12900 0.00001 0.00032 -0.00025 0.00008 3.12908 D19 -0.01197 -0.00000 0.00023 -0.00030 -0.00007 -0.01205 D20 1.76946 -0.00000 -0.00098 -0.00032 -0.00130 1.76817 D21 -0.35867 -0.00001 -0.00140 -0.00016 -0.00156 -0.36023 D22 -2.42691 -0.00001 -0.00126 -0.00023 -0.00149 -2.42840 D23 -1.35550 0.00001 -0.00107 0.00005 -0.00103 -1.35653 D24 2.79955 0.00000 -0.00150 0.00021 -0.00129 2.79826 D25 0.73131 -0.00000 -0.00136 0.00014 -0.00122 0.73009 D26 0.01272 0.00000 -0.00028 0.00018 -0.00010 0.01262 D27 -3.08438 -0.00001 0.00045 -0.00085 -0.00040 -3.08478 D28 -0.01423 0.00000 0.00001 0.00012 0.00013 -0.01410 D29 3.14092 -0.00000 0.00008 -0.00006 0.00002 3.14095 D30 1.13347 0.00001 -0.00046 -0.00036 -0.00082 1.13266 D31 -0.97774 0.00001 -0.00092 -0.00028 -0.00120 -0.97894 D32 -3.04384 -0.00004 -0.00086 -0.00014 -0.00101 -3.04485 D33 -3.04816 0.00001 0.00003 -0.00061 -0.00058 -3.04874 D34 1.12381 0.00001 -0.00043 -0.00054 -0.00096 1.12285 D35 -0.94229 -0.00004 -0.00037 -0.00040 -0.00077 -0.94306 D36 -0.96755 0.00002 -0.00005 -0.00057 -0.00062 -0.96817 D37 -3.07877 0.00001 -0.00051 -0.00050 -0.00101 -3.07977 D38 1.13832 -0.00003 -0.00045 -0.00036 -0.00081 1.13750 D39 -0.04286 -0.00003 0.00047 -0.00043 0.00004 -0.04283 D40 -3.13519 -0.00003 -0.00042 0.00035 -0.00007 -3.13525 D41 1.99610 -0.00002 0.00082 -0.00037 0.00045 1.99655 D42 -1.09622 -0.00002 -0.00007 0.00041 0.00034 -1.09588 D43 -2.17455 0.00004 0.00145 -0.00066 0.00079 -2.17376 D44 1.01632 0.00004 0.00055 0.00012 0.00068 1.01699 D45 0.09959 -0.00001 -0.00318 0.00007 -0.00311 0.09648 D46 -3.03195 -0.00001 -0.00235 0.00004 -0.00231 -3.03426 D47 -1.93388 -0.00000 -0.00304 -0.00016 -0.00320 -1.93708 D48 1.21778 0.00000 -0.00222 -0.00019 -0.00241 1.21537 D49 2.23194 -0.00004 -0.00371 0.00016 -0.00356 2.22838 D50 -0.89959 -0.00003 -0.00289 0.00013 -0.00276 -0.90235 D51 -3.11399 0.00000 -0.00049 0.00035 -0.00013 -3.11412 D52 -0.03678 0.00000 -0.00148 0.00099 -0.00048 -0.03727 D53 -0.01963 -0.00000 0.00039 -0.00041 -0.00002 -0.01965 D54 3.05758 0.00000 -0.00060 0.00023 -0.00038 3.05720 D55 0.06715 -0.00001 0.00021 0.00009 0.00030 0.06746 D56 -3.12537 0.00000 0.00065 -0.00022 0.00043 -3.12494 D57 -3.02628 -0.00000 -0.00067 0.00086 0.00019 -3.02609 D58 0.06438 0.00001 -0.00023 0.00055 0.00032 0.06470 D59 -3.13926 -0.00000 -0.00049 0.00048 -0.00001 -3.13927 D60 -0.05424 -0.00000 -0.00017 -0.00013 -0.00030 -0.05454 D61 0.06384 -0.00000 0.00044 -0.00013 0.00030 0.06414 D62 -3.13433 -0.00001 0.00075 -0.00074 0.00002 -3.13431 D63 -3.11619 -0.00000 0.00015 -0.00011 0.00004 -3.11615 D64 0.09030 0.00001 0.00056 -0.00016 0.00040 0.09070 D65 0.08277 0.00000 -0.00018 0.00051 0.00033 0.08310 D66 -2.99392 0.00001 0.00024 0.00045 0.00069 -2.99323 D67 -0.03749 0.00000 0.00033 -0.00037 -0.00004 -0.03753 D68 3.03644 -0.00001 -0.00009 -0.00032 -0.00042 3.03602 D69 3.05402 0.00000 0.00032 -0.00048 -0.00016 3.05386 D70 -0.03564 -0.00001 -0.00014 -0.00016 -0.00030 -0.03594 D71 0.06297 -0.00002 0.00179 -0.00120 0.00059 0.06356 D72 -3.12946 0.00000 0.00097 -0.00003 0.00094 -3.12852 D73 -3.08850 -0.00002 0.00098 -0.00118 -0.00020 -3.08870 D74 0.00226 -0.00000 0.00016 -0.00000 0.00015 0.00241 D75 0.00920 -0.00001 0.00028 -0.00039 -0.00010 0.00910 D76 3.13645 -0.00001 0.00021 -0.00019 0.00001 3.13646 D77 -3.12014 -0.00000 -0.00022 0.00005 -0.00017 -3.12031 D78 0.00711 0.00000 -0.00030 0.00024 -0.00006 0.00705 D79 -3.01637 -0.00000 -0.00134 -0.00002 -0.00136 -3.01773 D80 0.12397 -0.00000 -0.00116 -0.00019 -0.00135 0.12261 D81 0.14035 -0.00001 -0.00126 -0.00022 -0.00148 0.13888 D82 -3.00249 -0.00001 -0.00108 -0.00040 -0.00148 -3.00397 D83 -3.13945 -0.00000 0.00013 -0.00013 -0.00001 -3.13946 D84 0.01202 -0.00000 0.00010 -0.00019 -0.00008 0.01194 D85 0.00338 -0.00000 -0.00005 0.00004 -0.00001 0.00338 D86 -3.12833 -0.00000 -0.00007 -0.00001 -0.00009 -3.12841 D87 3.13857 0.00000 -0.00009 0.00009 0.00001 3.13858 D88 -0.00116 0.00000 -0.00016 0.00017 0.00001 -0.00114 D89 -0.00424 -0.00000 0.00008 -0.00008 0.00001 -0.00423 D90 3.13922 0.00000 0.00001 0.00000 0.00002 3.13923 D91 -0.00049 0.00000 0.00001 0.00001 0.00002 -0.00046 D92 -3.13895 -0.00000 -0.00003 -0.00001 -0.00004 -3.13898 D93 3.13144 0.00000 0.00003 0.00006 0.00010 3.13154 D94 -0.00703 0.00000 -0.00001 0.00005 0.00004 -0.00699 D95 -0.00162 -0.00000 -0.00001 -0.00003 -0.00004 -0.00166 D96 3.14122 -0.00000 -0.00009 -0.00000 -0.00009 3.14112 D97 3.13685 -0.00000 0.00004 -0.00002 0.00002 3.13688 D98 -0.00349 -0.00000 -0.00005 0.00002 -0.00003 -0.00353 D99 0.00077 0.00000 0.00004 -0.00000 0.00004 0.00081 D100 -3.14109 0.00000 0.00000 0.00003 0.00003 -3.14106 D101 3.14112 0.00000 0.00012 -0.00003 0.00009 3.14121 D102 -0.00074 0.00000 0.00009 -0.00000 0.00009 -0.00065 D103 0.00219 -0.00000 -0.00008 0.00006 -0.00002 0.00217 D104 -3.14128 -0.00000 -0.00001 -0.00002 -0.00003 -3.14131 D105 -3.13913 0.00000 -0.00004 0.00003 -0.00002 -3.13915 D106 0.00058 -0.00000 0.00003 -0.00005 -0.00002 0.00055 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015496 0.001800 NO RMS Displacement 0.003618 0.001200 NO Predicted change in Energy=-5.164102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108376 5.327720 7.715755 2 9 0 -0.387319 7.455770 1.435403 3 9 0 2.945122 10.188675 4.793820 4 8 0 2.689043 5.919910 5.018979 5 1 0 1.748936 5.734495 4.905056 6 7 0 5.279724 6.049438 1.645134 7 7 0 4.958746 8.115659 2.509025 8 7 0 4.775894 7.164180 3.466216 9 7 0 1.873823 7.711911 8.752888 10 7 0 -0.043170 9.163602 15.982271 11 6 0 5.256330 7.397809 1.441719 12 6 0 4.971340 5.940439 2.923774 13 6 0 4.410541 7.526918 4.820486 14 6 0 2.894189 7.323305 5.119931 15 6 0 1.994950 8.119174 4.099708 16 6 0 1.167896 7.429629 3.203866 17 6 0 0.409666 8.148126 2.292592 18 6 0 0.390450 9.543306 2.275329 19 6 0 1.238707 10.197679 3.141761 20 6 0 2.031340 9.512365 4.011505 21 6 0 2.547255 7.830909 6.468926 22 6 0 2.176410 7.111526 7.590911 23 6 0 1.680228 5.492926 9.351893 24 6 0 1.607149 6.838414 9.737078 25 6 0 1.255032 7.321143 11.086345 26 6 0 1.115263 6.438907 12.168373 27 6 0 0.781357 6.908892 13.429780 28 6 0 0.580195 8.281874 13.632720 29 6 0 0.719966 9.172805 12.558175 30 6 0 1.055028 8.693608 11.300971 31 6 0 0.235224 8.770284 14.931777 32 1 0 5.469093 7.858392 0.489216 33 1 0 4.878451 5.027411 3.489557 34 1 0 1.137744 6.349984 3.152050 35 1 0 -0.322420 10.057845 1.637198 36 1 0 2.574112 8.904639 6.608251 37 1 0 1.491862 4.618249 9.954930 38 1 0 1.274781 5.375874 12.038661 39 1 0 0.678139 6.220680 14.258999 40 1 0 0.565298 10.232964 12.714247 41 1 0 1.163638 9.378642 10.470863 42 1 0 4.685984 8.567538 4.966366 43 1 0 4.970623 6.902387 5.518492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085189 0.000000 3 F 5.732951 5.463780 0.000000 4 O 2.821430 4.966375 4.282362 0.000000 5 H 2.862637 4.423219 4.613344 0.964965 0.000000 6 N 6.887000 5.842699 5.700691 4.255730 4.815884 7 N 6.557991 5.492589 3.684069 4.033948 4.659805 8 N 5.342923 5.555898 3.776484 2.883441 3.643725 9 N 2.610561 7.663156 4.791270 4.221129 4.328000 10 N 9.363676 14.650818 11.625923 11.755011 11.733503 11 C 7.318361 5.643950 4.936314 4.644560 5.202223 12 C 5.615609 5.764261 5.064596 3.098255 3.788374 13 C 4.303373 5.872249 3.038604 2.363351 3.209995 14 C 3.367219 4.935746 2.884317 1.421898 1.970302 15 C 4.569560 3.635083 2.380641 2.482657 2.528992 16 C 5.065537 2.355172 3.646755 2.808518 2.470857 17 C 6.344368 1.359895 4.104694 4.194483 3.800556 18 C 7.093706 2.380800 3.644948 5.093146 4.823690 19 C 6.737525 3.615755 2.375128 4.891495 4.825925 20 C 5.589155 4.088495 1.380003 3.788576 3.892362 21 C 2.830751 5.838562 2.919476 2.402991 2.734584 22 C 1.789463 6.676937 4.228887 2.880551 3.048403 23 C 1.699280 8.414174 6.665287 4.469248 4.453924 24 C 2.572775 8.560189 6.119658 4.926926 4.958546 25 C 4.007843 9.790613 7.118638 6.390053 6.400759 26 C 4.695404 10.885238 8.473085 7.338936 7.324856 27 C 6.075456 12.063580 9.487816 8.680952 8.659465 28 C 6.787698 12.263485 9.346386 9.177290 9.166636 29 C 6.337302 11.308862 8.140548 8.443819 8.452869 30 C 5.029166 10.046991 6.939070 7.058812 7.081354 31 C 8.211634 13.574521 10.589313 10.602332 10.585012 32 H 8.361912 5.946001 5.507292 5.657308 6.152247 33 H 5.062040 6.151813 5.663701 2.815882 3.506775 34 H 4.776458 2.548618 4.549458 2.465140 1.955866 35 H 8.076615 2.610695 4.545130 6.134155 5.801790 36 H 3.773305 6.134138 2.253565 3.383430 3.692099 37 H 2.428445 9.174158 7.731666 5.243203 5.178158 38 H 4.402808 10.932411 8.856681 7.181368 7.158335 39 H 6.756996 12.926920 10.510652 9.461087 9.427578 40 H 7.171293 11.654725 8.270350 9.073582 9.089592 41 H 4.989300 9.367093 6.004886 6.634209 6.678366 42 H 4.969872 6.280297 2.385049 3.316697 4.081193 43 H 3.937004 6.759097 3.927785 2.533847 3.481313 6 7 8 9 10 6 N 0.000000 7 N 2.262434 0.000000 8 N 2.193817 1.361970 0.000000 9 N 8.055070 6.976073 6.055653 0.000000 10 N 15.607201 14.409916 13.559967 7.618808 0.000000 11 C 1.363829 1.320230 2.093798 8.061837 15.576597 12 C 1.319812 2.214443 1.352768 6.834566 14.354735 13 C 3.608503 2.447447 1.448831 4.683263 12.128467 14 C 4.403150 3.421557 2.510162 3.793487 11.401982 15 C 4.593308 3.363684 3.007819 4.672540 12.101242 16 C 4.608872 3.914587 3.627250 5.600863 12.952257 17 C 5.342392 4.554341 4.627039 6.638484 13.734757 18 C 6.042289 4.791880 5.129383 6.892980 13.719054 19 C 5.981439 4.309740 4.671090 6.169859 12.945702 20 C 5.305052 3.574625 3.652929 5.074166 12.154195 21 C 5.823143 4.645125 3.798372 2.384147 9.949377 22 C 6.790497 5.880072 4.875777 1.342465 8.919219 23 C 8.524097 8.028217 6.856927 2.306552 7.772121 24 C 8.921314 8.069034 7.033547 1.342661 6.865310 25 C 10.341753 9.376522 8.395682 2.445530 5.389812 26 C 11.324001 10.530283 9.468568 3.723102 4.828224 27 C 12.643254 11.754563 10.737510 4.869460 3.504107 28 C 13.067960 11.955582 11.054906 5.080462 2.585810 29 C 12.232796 10.957656 10.156223 4.236249 3.508118 30 C 10.866226 9.636978 8.807235 2.850768 4.831304 31 C 14.470138 13.306576 12.436091 6.479493 1.155741 32 H 2.155068 2.099111 3.134482 9.013085 16.496162 33 H 2.146499 3.241168 2.139356 6.628498 14.049851 34 H 4.417819 4.258069 3.741357 5.810856 13.188084 35 H 6.888497 5.694109 6.140962 7.807685 14.375631 36 H 6.332854 4.807559 4.213007 2.551956 9.735989 37 H 9.243858 8.927075 7.705196 3.340889 7.703596 38 H 11.158793 10.577901 9.430941 4.075809 5.624583 39 H 13.428087 12.648179 11.583003 5.828437 3.485792 40 H 12.737856 11.310700 10.614737 4.874455 3.491954 41 H 10.291708 8.910041 8.186410 2.496756 5.646082 42 H 4.209981 2.513388 2.056198 4.793548 12.002931 43 H 3.978187 3.244852 2.078050 4.550475 11.821247 11 12 13 14 15 11 C 0.000000 12 C 2.098007 0.000000 13 C 3.485412 2.535533 0.000000 14 C 4.372014 3.324151 1.558990 0.000000 15 C 4.268708 3.871511 2.589473 1.575720 0.000000 16 C 4.452131 4.094182 3.624593 2.581220 1.400723 17 C 4.977661 5.106970 4.773170 3.853184 2.404086 18 C 5.382829 5.863930 5.167667 4.391909 2.816190 19 C 5.183697 5.666053 4.473435 3.862098 2.410342 20 C 4.634189 4.752411 3.202663 2.600980 1.396454 21 C 5.727082 4.692352 2.506312 1.482502 2.449762 22 C 6.883344 5.564642 3.583175 2.581821 3.638239 23 C 8.887516 7.235496 5.667926 4.767966 5.880620 24 C 9.079781 7.651486 5.701396 4.817638 5.794021 25 C 10.441986 9.074406 7.018587 6.187482 7.070886 26 C 11.538156 10.028978 8.126135 7.323064 8.288577 27 C 12.805391 11.352093 9.363379 8.584252 9.486192 28 C 13.086953 11.808725 9.638308 8.873613 9.638793 29 C 12.136919 11.015628 8.729325 7.967143 8.618666 30 C 10.795132 9.648567 7.390352 6.592836 7.285027 31 C 14.459491 13.214800 11.009879 10.268212 10.993376 32 H 1.079197 3.139008 4.471052 5.325408 5.017302 33 H 3.155190 1.078128 2.870165 3.444786 4.271517 34 H 4.581039 3.862162 3.857468 2.811585 2.182405 35 H 6.183563 6.828777 6.240179 5.472998 3.897769 36 H 6.013142 5.301749 2.909758 2.195031 2.691686 37 H 9.714522 7.955633 6.583430 5.714986 6.840556 38 H 11.499397 9.852129 8.158555 7.367754 8.430381 39 H 13.661191 12.124250 10.233406 9.468327 10.418708 40 H 12.534504 11.562540 9.188038 8.459520 8.984559 41 H 10.109365 9.125698 6.774807 5.987627 6.547439 42 H 3.757219 3.339949 1.086297 2.186831 2.862480 43 H 4.116692 2.767292 1.091303 2.155830 3.513994 16 17 18 19 20 16 C 0.000000 17 C 1.386207 0.000000 18 C 2.436028 1.395419 0.000000 19 C 2.769652 2.368346 1.377841 0.000000 20 C 2.394912 2.728669 2.389097 1.361755 0.000000 21 C 3.567110 4.702305 5.017007 4.287648 3.021982 22 C 4.512699 5.680502 6.112170 5.495322 4.312449 23 C 6.466185 7.648408 8.255112 7.803550 6.693199 24 C 6.574598 7.653083 8.029601 7.410709 6.333414 25 C 7.883707 8.872915 9.127951 8.449327 7.446976 26 C 9.019240 10.047405 10.393987 9.778718 8.764692 27 C 10.246458 11.212083 11.467987 10.810579 9.851113 28 C 10.480110 11.342199 11.428803 10.684763 9.807533 29 C 9.525881 10.321262 10.294793 9.486217 8.653356 30 C 8.195943 9.047924 9.089876 8.298715 7.399990 31 C 11.841078 12.655691 12.680983 11.918427 11.091846 32 H 5.104259 5.379025 5.641077 5.514021 5.192330 33 H 4.429502 5.580468 6.481497 6.332485 5.337910 34 H 1.081308 2.121810 3.394760 3.849033 3.396738 35 H 3.403382 2.147677 1.086345 2.172643 3.387487 36 H 3.967737 4.886926 4.893923 3.933422 2.721584 37 H 7.320224 8.505445 9.189426 8.809846 7.718011 38 H 9.070994 10.169546 10.652332 10.119581 9.061907 39 H 11.131819 12.123614 12.439090 11.820480 10.847925 40 H 9.933235 10.629284 10.463136 9.596208 8.854731 41 H 7.523823 8.304622 8.233572 7.375106 6.518749 42 H 4.096119 5.060817 5.161919 4.227323 2.975162 43 H 4.482880 5.723690 6.202463 5.516793 4.209796 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 3.811745 2.442769 0.000000 24 C 3.542550 2.237114 1.401445 0.000000 25 C 4.821852 3.620902 2.555679 1.475647 0.000000 26 C 6.039203 4.746747 3.024339 2.512520 1.403090 27 C 7.240304 6.006632 4.409318 3.784567 2.426110 28 C 7.442623 6.357757 5.226259 4.279514 2.804004 29 C 6.497586 5.571698 4.974320 3.767634 2.425125 30 C 5.130268 4.186290 3.799229 2.488441 1.403469 31 C 8.823138 7.772259 6.630552 5.709571 4.234072 32 H 6.655435 7.863437 9.924615 10.073624 11.416921 33 H 4.708579 5.335322 6.694201 7.280980 8.723621 34 H 3.896348 4.621933 6.282268 6.619781 7.994369 35 H 6.044822 7.097299 9.185075 8.927263 9.963145 36 H 1.083065 2.083037 4.468377 3.872191 4.929580 37 H 4.856672 3.503373 1.078978 2.233805 2.939698 38 H 6.218387 4.858796 2.719708 2.747140 2.165957 39 H 8.171393 6.892157 5.060977 4.657513 3.407281 40 H 6.978686 6.211895 5.917471 4.633785 3.406538 41 H 4.508367 3.802584 4.076487 2.681025 2.149528 42 H 2.715598 3.912310 6.141715 5.935384 7.125944 43 H 2.763728 3.485152 5.244831 5.395694 6.706859 26 27 28 29 30 26 C 0.000000 27 C 1.386913 0.000000 28 C 2.413947 1.402402 0.000000 29 C 2.789697 2.426679 1.402834 0.000000 30 C 2.416545 2.791404 2.414963 1.386528 0.000000 31 C 3.721047 2.453373 1.430069 2.455806 3.722998 32 H 12.544859 13.796181 14.029696 13.036167 11.707928 33 H 9.564296 10.914861 11.486962 10.803570 9.438101 34 H 9.016790 10.299084 10.671809 9.829448 8.479642 35 H 11.228059 12.255579 12.159825 11.006253 9.856318 36 H 6.254841 7.330092 7.328487 6.237898 4.936980 37 H 2.890666 4.222138 5.270619 5.302518 4.314070 38 H 1.082732 2.128103 3.386489 3.872260 3.405853 39 H 2.146955 1.082541 2.156465 3.407286 3.873932 40 H 3.872378 3.407070 2.156517 1.082690 2.146347 41 H 3.394985 3.873112 3.397153 2.143849 1.081733 42 H 8.315650 9.467133 9.593999 8.586688 7.302530 43 H 7.700619 8.952010 9.328427 8.531121 7.209536 31 32 33 34 35 31 C 0.000000 32 H 15.388713 0.000000 33 H 12.903219 4.167176 0.000000 34 H 12.059617 5.303448 3.981959 0.000000 35 H 13.368419 6.300561 7.468973 4.263225 0.000000 36 H 8.646938 6.849681 5.483532 4.531527 5.867806 37 H 6.602086 10.766458 7.310092 7.028761 10.102746 38 H 4.579609 12.535742 9.284129 8.940891 11.517914 39 H 2.673815 14.671137 11.620989 11.117206 13.230073 40 H 2.676905 13.384214 11.436607 10.336385 11.113943 41 H 4.596935 10.976400 9.026166 7.920761 8.983503 42 H 10.916034 4.600111 3.840640 4.560625 6.195844 43 H 10.701541 5.143543 2.764165 4.538300 7.282696 36 37 38 39 40 36 H 0.000000 37 H 5.544787 0.000000 38 H 6.605286 2.227792 0.000000 39 H 8.326602 4.664219 2.449404 0.000000 40 H 6.563762 6.324348 4.954907 4.300863 0.000000 41 H 4.139310 4.799506 4.300289 4.955644 2.473995 42 H 2.696187 7.119345 8.475871 10.388628 8.932153 43 H 3.307545 6.082849 7.648666 9.761486 9.070751 41 42 43 41 H 0.000000 42 H 6.585157 0.000000 43 H 6.719446 1.777243 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078542 0.0579336 0.0547658 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9582917652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.001375 -0.001090 0.000843 Rot= 1.000000 0.000021 -0.000016 -0.000069 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2335. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2333 1589. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2335. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2365 1478. EnCoef did 9 forward-backward iterations Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177719 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013228 0.000048036 0.000009673 2 9 -0.000006902 -0.000008250 -0.000017385 3 9 -0.000091041 -0.000053961 -0.000077202 4 8 -0.000002597 0.000061582 0.000010007 5 1 -0.000007754 -0.000015143 -0.000005635 6 7 0.000012259 -0.000009217 -0.000036456 7 7 0.000002430 -0.000016594 0.000005042 8 7 0.000026795 -0.000006318 -0.000064583 9 7 0.000012224 0.000021159 -0.000026948 10 7 -0.000020130 0.000002159 -0.000000042 11 6 -0.000014534 0.000023134 0.000008625 12 6 -0.000017019 0.000031179 0.000052975 13 6 0.000022554 0.000005039 0.000049012 14 6 0.000001411 0.000005686 0.000078539 15 6 -0.000060150 -0.000016308 -0.000049880 16 6 0.000021308 0.000025549 -0.000005042 17 6 0.000003075 0.000013033 0.000014049 18 6 0.000017619 -0.000009690 0.000009358 19 6 -0.000039163 0.000004396 -0.000033210 20 6 0.000154019 0.000059577 0.000129872 21 6 0.000007267 -0.000053267 -0.000082385 22 6 0.000005349 -0.000034078 0.000034566 23 6 0.000023506 0.000016481 -0.000030960 24 6 -0.000032271 -0.000039167 0.000052469 25 6 0.000000997 0.000039156 -0.000005692 26 6 0.000006575 -0.000002187 -0.000018807 27 6 -0.000009931 0.000025725 0.000018733 28 6 -0.000006770 -0.000020296 -0.000036320 29 6 -0.000010019 0.000001922 0.000029207 30 6 0.000019987 -0.000054825 -0.000025851 31 6 0.000034974 0.000005017 0.000031771 32 1 0.000003433 0.000000401 -0.000014442 33 1 -0.000002081 -0.000007962 0.000009453 34 1 -0.000015329 -0.000010994 0.000008050 35 1 -0.000012229 -0.000002308 -0.000002375 36 1 0.000003706 0.000003852 0.000006446 37 1 -0.000002350 -0.000013830 -0.000001529 38 1 -0.000000178 -0.000007708 -0.000006784 39 1 -0.000001687 -0.000000451 0.000010159 40 1 -0.000001574 0.000002937 0.000007566 41 1 0.000001841 0.000006056 -0.000012631 42 1 -0.000007922 -0.000011788 -0.000014355 43 1 -0.000006470 -0.000007736 -0.000007061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154019 RMS 0.000032432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130750 RMS 0.000015722 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 2 3 4 5 6 7 8 9 10 DE= -3.71D-07 DEPred=-5.16D-07 R= 7.19D-01 Trust test= 7.19D-01 RLast= 1.13D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00163 0.00255 0.00861 0.01069 0.01082 Eigenvalues --- 0.01208 0.01473 0.01515 0.01617 0.01755 Eigenvalues --- 0.01763 0.01807 0.01980 0.02017 0.02049 Eigenvalues --- 0.02065 0.02111 0.02118 0.02121 0.02156 Eigenvalues --- 0.02158 0.02180 0.02183 0.02189 0.02192 Eigenvalues --- 0.02210 0.02244 0.02288 0.02296 0.02392 Eigenvalues --- 0.02460 0.02470 0.02499 0.02752 0.03231 Eigenvalues --- 0.04037 0.04654 0.05434 0.06518 0.07374 Eigenvalues --- 0.07980 0.08376 0.09521 0.12899 0.13920 Eigenvalues --- 0.15830 0.15952 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16017 0.16193 Eigenvalues --- 0.16430 0.17363 0.20592 0.22041 0.22055 Eigenvalues --- 0.22933 0.23170 0.23467 0.23647 0.23745 Eigenvalues --- 0.23953 0.24073 0.24869 0.24944 0.24977 Eigenvalues --- 0.25010 0.25088 0.25477 0.25767 0.25874 Eigenvalues --- 0.26377 0.26958 0.27454 0.31282 0.33741 Eigenvalues --- 0.34108 0.34585 0.34712 0.35145 0.35197 Eigenvalues --- 0.35318 0.35517 0.35537 0.35567 0.35703 Eigenvalues --- 0.35815 0.35955 0.36040 0.36144 0.36596 Eigenvalues --- 0.39144 0.40681 0.41090 0.41457 0.42208 Eigenvalues --- 0.43082 0.43309 0.43962 0.45089 0.45379 Eigenvalues --- 0.45524 0.46131 0.46433 0.46703 0.47737 Eigenvalues --- 0.48551 0.48724 0.50987 0.51140 0.52423 Eigenvalues --- 0.53064 0.53524 0.54036 0.54908 0.56648 Eigenvalues --- 0.59869 0.66510 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.60171773D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96877 0.11802 0.40282 -0.25185 -0.19869 RFO-DIIS coefs: -0.00876 -0.00736 -0.01161 -0.01082 -0.00051 Iteration 1 RMS(Cart)= 0.00187617 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38160 -0.00005 0.00007 -0.00014 -0.00007 3.38152 R2 3.21117 -0.00002 0.00001 -0.00001 -0.00001 3.21117 R3 2.56983 0.00002 -0.00005 0.00001 -0.00004 2.56979 R4 2.60783 -0.00013 0.00017 -0.00033 -0.00016 2.60767 R5 1.82352 0.00001 -0.00005 0.00003 -0.00002 1.82350 R6 2.68700 -0.00004 0.00003 -0.00005 -0.00002 2.68698 R7 2.57726 0.00001 0.00000 0.00002 0.00003 2.57729 R8 2.49408 0.00004 -0.00008 0.00010 0.00002 2.49410 R9 2.57375 -0.00001 -0.00002 0.00003 0.00000 2.57375 R10 2.49487 -0.00000 -0.00001 -0.00000 -0.00001 2.49486 R11 2.55636 -0.00004 0.00005 -0.00008 -0.00003 2.55634 R12 2.73789 0.00003 -0.00007 0.00010 0.00002 2.73792 R13 2.53689 -0.00000 -0.00003 -0.00001 -0.00004 2.53685 R14 2.53726 0.00004 -0.00004 0.00011 0.00007 2.53733 R15 2.18403 0.00001 -0.00000 0.00001 0.00001 2.18404 R16 2.03939 0.00001 -0.00004 0.00005 0.00001 2.03940 R17 2.03737 0.00001 -0.00002 0.00004 0.00001 2.03738 R18 2.94606 0.00002 -0.00008 0.00008 -0.00001 2.94606 R19 2.05280 -0.00002 0.00001 -0.00003 -0.00002 2.05278 R20 2.06226 -0.00000 0.00000 -0.00000 0.00000 2.06226 R21 2.97768 0.00003 0.00008 0.00002 0.00010 2.97778 R22 2.80152 -0.00006 0.00008 -0.00019 -0.00010 2.80142 R23 2.64698 -0.00001 0.00004 -0.00004 0.00000 2.64699 R24 2.63892 0.00001 0.00009 -0.00003 0.00006 2.63897 R25 2.61955 -0.00001 0.00000 -0.00002 -0.00001 2.61954 R26 2.04338 0.00001 -0.00000 0.00003 0.00003 2.04341 R27 2.63696 -0.00002 0.00005 -0.00002 0.00003 2.63699 R28 2.60374 -0.00000 -0.00001 -0.00002 -0.00004 2.60371 R29 2.05289 0.00001 -0.00001 0.00002 0.00001 2.05290 R30 2.57334 0.00005 -0.00006 0.00008 0.00003 2.57337 R31 2.61431 0.00002 -0.00004 0.00006 0.00002 2.61433 R32 2.04670 0.00000 -0.00002 0.00003 0.00001 2.04671 R33 2.64835 -0.00000 0.00001 -0.00003 -0.00003 2.64832 R34 2.03897 0.00001 -0.00002 0.00003 0.00001 2.03898 R35 2.78857 -0.00001 0.00001 -0.00002 -0.00001 2.78856 R36 2.65146 0.00000 -0.00000 0.00001 0.00001 2.65146 R37 2.65217 -0.00004 0.00006 -0.00009 -0.00003 2.65214 R38 2.62089 0.00003 -0.00005 0.00008 0.00003 2.62092 R39 2.04607 0.00001 -0.00002 0.00002 0.00000 2.04607 R40 2.65016 -0.00002 0.00003 -0.00004 -0.00002 2.65014 R41 2.04571 0.00001 -0.00002 0.00002 0.00000 2.04571 R42 2.65097 -0.00001 0.00001 -0.00002 -0.00000 2.65097 R43 2.70244 0.00003 -0.00005 0.00007 0.00002 2.70246 R44 2.62016 0.00004 -0.00005 0.00008 0.00003 2.62019 R45 2.04599 0.00000 -0.00001 0.00001 0.00000 2.04599 R46 2.04418 0.00001 -0.00003 0.00004 0.00001 2.04419 A1 1.55063 0.00002 -0.00005 0.00004 -0.00000 1.55063 A2 1.91621 0.00003 -0.00004 0.00015 0.00011 1.91632 A3 1.79480 -0.00001 -0.00009 0.00007 -0.00001 1.79479 A4 1.79114 0.00001 -0.00016 0.00016 -0.00000 1.79114 A5 1.90791 0.00001 0.00008 -0.00007 0.00001 1.90792 A6 2.11283 0.00001 -0.00007 0.00012 0.00005 2.11288 A7 2.26235 -0.00003 -0.00001 -0.00005 -0.00007 2.26228 A8 1.96956 -0.00000 -0.00003 0.00003 -0.00000 1.96956 A9 2.00519 -0.00001 0.00016 -0.00016 0.00000 2.00519 A10 2.15340 -0.00000 -0.00005 0.00003 -0.00002 2.15338 A11 2.12457 0.00001 -0.00012 0.00013 0.00002 2.12459 A12 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21240 0.00001 -0.00003 0.00006 0.00002 2.21243 A14 2.14505 -0.00000 0.00003 -0.00006 -0.00003 2.14503 A15 1.97373 0.00000 -0.00002 0.00000 -0.00002 1.97370 A16 1.87698 -0.00001 0.00015 -0.00014 0.00001 1.87699 A17 1.90198 -0.00000 -0.00014 0.00010 -0.00004 1.90194 A18 1.92404 -0.00000 0.00011 -0.00005 0.00006 1.92411 A19 1.87716 -0.00000 -0.00000 -0.00001 -0.00001 1.87714 A20 1.90942 0.00001 -0.00010 0.00010 0.00000 1.90942 A21 1.82926 0.00001 -0.00005 0.00006 0.00001 1.82927 A22 1.95003 -0.00001 0.00017 -0.00017 -0.00000 1.95002 A23 1.94849 -0.00001 -0.00016 -0.00000 -0.00016 1.94833 A24 1.94416 -0.00000 0.00027 -0.00010 0.00017 1.94433 A25 1.93658 0.00000 0.00012 0.00003 0.00015 1.93673 A26 1.85737 0.00002 -0.00033 0.00018 -0.00016 1.85721 A27 2.09718 -0.00002 -0.00001 0.00002 0.00001 2.09719 A28 2.12931 0.00000 0.00016 -0.00015 0.00001 2.12932 A29 2.05569 0.00001 -0.00013 0.00012 -0.00002 2.05568 A30 2.08087 0.00001 0.00003 0.00004 0.00007 2.08094 A31 2.13961 -0.00000 0.00012 -0.00002 0.00010 2.13971 A32 2.06096 -0.00001 -0.00016 -0.00000 -0.00017 2.06079 A33 2.06128 0.00000 -0.00003 0.00004 0.00001 2.06129 A34 2.08653 0.00000 0.00002 0.00003 0.00005 2.08657 A35 2.13400 -0.00000 0.00001 -0.00007 -0.00006 2.13393 A36 2.04720 0.00001 0.00002 -0.00003 -0.00000 2.04720 A37 2.08273 -0.00001 0.00000 -0.00004 -0.00004 2.08269 A38 2.15128 0.00000 -0.00003 0.00007 0.00004 2.15132 A39 2.11878 0.00001 -0.00009 0.00016 0.00007 2.11885 A40 2.06052 0.00003 -0.00001 0.00009 0.00008 2.06060 A41 2.09538 0.00000 -0.00015 0.00016 0.00001 2.09539 A42 2.12616 -0.00004 0.00016 -0.00024 -0.00008 2.12608 A43 2.24294 0.00000 -0.00006 0.00005 -0.00001 2.24293 A44 2.03834 0.00000 0.00000 0.00001 0.00001 2.03835 A45 2.00186 -0.00001 0.00005 -0.00006 -0.00001 2.00185 A46 1.95720 0.00000 0.00004 -0.00001 0.00003 1.95722 A47 2.19583 -0.00002 -0.00001 -0.00006 -0.00007 2.19576 A48 2.12921 0.00002 -0.00003 0.00009 0.00006 2.12927 A49 1.95100 0.00000 0.00001 0.00001 0.00002 1.95102 A50 2.09821 -0.00001 0.00001 -0.00006 -0.00005 2.09816 A51 2.23391 0.00001 -0.00002 0.00005 0.00003 2.23393 A52 1.99629 -0.00002 0.00003 -0.00007 -0.00004 1.99625 A53 2.09996 -0.00001 0.00003 -0.00007 -0.00004 2.09992 A54 2.18685 0.00003 -0.00006 0.00014 0.00008 2.18693 A55 2.12140 0.00001 -0.00003 0.00005 0.00002 2.12143 A56 2.08718 -0.00001 0.00003 -0.00005 -0.00002 2.08716 A57 2.07460 0.00000 -0.00000 -0.00000 -0.00001 2.07460 A58 2.10865 -0.00000 -0.00000 0.00000 0.00000 2.10866 A59 2.10630 -0.00000 0.00003 -0.00004 -0.00000 2.10630 A60 2.06819 0.00001 -0.00003 0.00003 0.00000 2.06819 A61 2.09198 -0.00000 0.00000 -0.00000 -0.00000 2.09198 A62 2.09925 0.00001 -0.00004 0.00005 0.00002 2.09927 A63 2.09195 -0.00001 0.00003 -0.00005 -0.00002 2.09193 A64 2.09051 0.00000 0.00001 -0.00001 -0.00000 2.09051 A65 2.09488 0.00000 -0.00001 0.00001 0.00000 2.09488 A66 2.09779 -0.00000 -0.00000 0.00000 0.00000 2.09779 A67 2.09338 0.00000 -0.00001 0.00001 0.00000 2.09338 A68 2.09120 -0.00001 0.00003 -0.00005 -0.00002 2.09118 A69 2.09861 0.00001 -0.00003 0.00004 0.00002 2.09863 A70 2.10723 0.00000 0.00000 0.00000 0.00001 2.10724 A71 2.08016 -0.00000 0.00002 -0.00003 -0.00001 2.08015 A72 2.09579 0.00000 -0.00002 0.00003 0.00001 2.09580 A73 3.14026 0.00001 -0.00005 0.00009 0.00004 3.14030 A74 3.14199 -0.00004 -0.00002 -0.00111 -0.00113 3.14087 D1 -0.00624 -0.00000 0.00001 -0.00004 -0.00002 -0.00626 D2 3.08913 0.00001 -0.00012 0.00044 0.00032 3.08946 D3 -0.00148 0.00000 -0.00006 0.00013 0.00007 -0.00141 D4 3.12900 -0.00000 0.00012 -0.00007 0.00005 3.12905 D5 -2.82149 0.00000 0.00176 -0.00002 0.00174 -2.81975 D6 -0.71377 -0.00000 0.00214 -0.00020 0.00195 -0.71182 D7 1.36393 0.00000 0.00173 -0.00009 0.00164 1.36557 D8 0.00312 0.00000 -0.00002 0.00007 0.00006 0.00318 D9 3.13762 -0.00000 0.00002 -0.00002 -0.00000 3.13762 D10 -0.00345 -0.00000 -0.00002 -0.00004 -0.00005 -0.00350 D11 3.13765 -0.00000 0.00007 -0.00008 -0.00001 3.13765 D12 -0.00079 0.00000 -0.00005 0.00005 0.00000 -0.00078 D13 -3.12859 0.00001 -0.00009 0.00023 0.00014 -3.12845 D14 -0.00147 -0.00000 0.00004 -0.00008 -0.00004 -0.00151 D15 -3.13610 0.00000 0.00000 0.00002 0.00002 -3.13608 D16 0.00282 -0.00000 0.00004 -0.00001 0.00003 0.00286 D17 -3.13830 -0.00000 -0.00004 0.00003 -0.00001 -3.13831 D18 3.12908 -0.00000 0.00009 -0.00021 -0.00012 3.12896 D19 -0.01205 -0.00000 0.00001 -0.00017 -0.00016 -0.01221 D20 1.76817 -0.00000 -0.00046 -0.00019 -0.00065 1.76752 D21 -0.36023 -0.00000 -0.00069 -0.00004 -0.00072 -0.36096 D22 -2.42840 -0.00000 -0.00058 -0.00013 -0.00071 -2.42911 D23 -1.35653 -0.00000 -0.00052 0.00003 -0.00049 -1.35701 D24 2.79826 0.00000 -0.00075 0.00019 -0.00056 2.79770 D25 0.73009 -0.00000 -0.00064 0.00009 -0.00055 0.72955 D26 0.01262 -0.00000 0.00004 -0.00007 -0.00003 0.01259 D27 -3.08478 -0.00001 0.00016 -0.00052 -0.00036 -3.08514 D28 -0.01410 0.00000 -0.00008 0.00017 0.00009 -0.01401 D29 3.14095 -0.00000 -0.00002 -0.00000 -0.00002 3.14092 D30 1.13266 0.00000 0.00022 -0.00008 0.00014 1.13279 D31 -0.97894 0.00001 -0.00011 0.00015 0.00004 -0.97890 D32 -3.04485 -0.00001 0.00006 -0.00003 0.00003 -3.04482 D33 -3.04874 -0.00001 0.00047 -0.00029 0.00018 -3.04855 D34 1.12285 0.00001 0.00015 -0.00006 0.00008 1.12293 D35 -0.94306 -0.00001 0.00031 -0.00024 0.00007 -0.94299 D36 -0.96817 0.00000 0.00041 -0.00020 0.00021 -0.96796 D37 -3.07977 0.00001 0.00009 0.00003 0.00012 -3.07966 D38 1.13750 -0.00001 0.00026 -0.00015 0.00010 1.13761 D39 -0.04283 -0.00000 0.00025 -0.00015 0.00010 -0.04272 D40 -3.13525 -0.00000 -0.00019 0.00022 0.00002 -3.13523 D41 1.99655 -0.00000 0.00047 -0.00025 0.00022 1.99677 D42 -1.09588 -0.00000 0.00003 0.00012 0.00014 -1.09573 D43 -2.17376 0.00001 0.00056 -0.00016 0.00040 -2.17336 D44 1.01699 0.00001 0.00012 0.00021 0.00033 1.01732 D45 0.09648 -0.00000 -0.00156 0.00005 -0.00151 0.09497 D46 -3.03426 -0.00000 -0.00114 -0.00011 -0.00125 -3.03551 D47 -1.93708 -0.00000 -0.00148 -0.00004 -0.00151 -1.93859 D48 1.21537 -0.00000 -0.00106 -0.00020 -0.00126 1.21411 D49 2.22838 -0.00001 -0.00166 -0.00005 -0.00171 2.22667 D50 -0.90235 -0.00001 -0.00125 -0.00021 -0.00146 -0.90381 D51 -3.11412 0.00000 -0.00026 0.00019 -0.00007 -3.11419 D52 -0.03727 0.00001 -0.00052 0.00050 -0.00003 -0.03729 D53 -0.01965 -0.00000 0.00018 -0.00017 0.00000 -0.01965 D54 3.05720 0.00001 -0.00009 0.00014 0.00005 3.05725 D55 0.06746 -0.00000 0.00041 -0.00028 0.00013 0.06758 D56 -3.12494 -0.00000 0.00032 -0.00007 0.00025 -3.12469 D57 -3.02609 -0.00000 -0.00003 0.00008 0.00005 -3.02604 D58 0.06470 0.00000 -0.00012 0.00029 0.00017 0.06488 D59 -3.13927 -0.00000 -0.00014 0.00004 -0.00010 -3.13937 D60 -0.05454 -0.00000 -0.00014 -0.00004 -0.00017 -0.05471 D61 0.06414 -0.00001 0.00011 -0.00026 -0.00015 0.06399 D62 -3.13431 -0.00001 0.00011 -0.00033 -0.00022 -3.13453 D63 -3.11615 0.00000 0.00004 0.00005 0.00009 -3.11606 D64 0.09070 0.00000 0.00016 0.00013 0.00030 0.09100 D65 0.08310 0.00000 0.00004 0.00012 0.00016 0.08326 D66 -2.99323 0.00000 0.00017 0.00020 0.00037 -2.99286 D67 -0.03753 0.00000 0.00001 0.00000 0.00001 -0.03752 D68 3.03602 -0.00000 -0.00011 -0.00009 -0.00021 3.03582 D69 3.05386 -0.00000 -0.00006 0.00000 -0.00006 3.05380 D70 -0.03594 -0.00000 0.00003 -0.00021 -0.00019 -0.03613 D71 0.06356 -0.00001 0.00053 -0.00065 -0.00013 0.06343 D72 -3.12852 -0.00000 0.00038 -0.00013 0.00025 -3.12827 D73 -3.08870 -0.00001 0.00012 -0.00049 -0.00038 -3.08908 D74 0.00241 -0.00000 -0.00003 0.00003 -0.00000 0.00241 D75 0.00910 -0.00000 0.00009 -0.00020 -0.00010 0.00899 D76 3.13646 -0.00000 0.00003 -0.00002 0.00001 3.13648 D77 -3.12031 0.00000 -0.00010 0.00002 -0.00008 -3.12039 D78 0.00705 0.00000 -0.00016 0.00020 0.00004 0.00709 D79 -3.01773 -0.00000 -0.00070 -0.00008 -0.00078 -3.01850 D80 0.12261 -0.00000 -0.00065 -0.00013 -0.00078 0.12184 D81 0.13888 -0.00001 -0.00063 -0.00027 -0.00090 0.13798 D82 -3.00397 -0.00001 -0.00058 -0.00032 -0.00090 -3.00487 D83 -3.13946 -0.00000 0.00003 -0.00004 -0.00001 -3.13947 D84 0.01194 -0.00000 -0.00001 -0.00007 -0.00008 0.01186 D85 0.00338 -0.00000 -0.00002 0.00001 -0.00001 0.00336 D86 -3.12841 -0.00000 -0.00006 -0.00002 -0.00008 -3.12850 D87 3.13858 0.00000 -0.00001 0.00002 0.00001 3.13859 D88 -0.00114 0.00000 -0.00003 0.00005 0.00002 -0.00112 D89 -0.00423 0.00000 0.00004 -0.00003 0.00001 -0.00422 D90 3.13923 0.00000 0.00002 0.00001 0.00002 3.13926 D91 -0.00046 -0.00000 0.00000 -0.00002 -0.00001 -0.00048 D92 -3.13898 0.00000 -0.00002 0.00002 -0.00001 -3.13899 D93 3.13154 0.00000 0.00004 0.00002 0.00006 3.13159 D94 -0.00699 0.00000 0.00002 0.00005 0.00006 -0.00692 D95 -0.00166 0.00000 0.00000 0.00004 0.00004 -0.00162 D96 3.14112 0.00000 -0.00003 0.00008 0.00005 3.14118 D97 3.13688 0.00000 0.00002 0.00001 0.00003 3.13691 D98 -0.00353 0.00000 -0.00000 0.00005 0.00005 -0.00348 D99 0.00081 -0.00000 0.00002 -0.00006 -0.00004 0.00077 D100 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D101 3.14121 -0.00000 0.00004 -0.00010 -0.00006 3.14116 D102 -0.00065 -0.00000 0.00003 -0.00005 -0.00002 -0.00067 D103 0.00217 0.00000 -0.00003 0.00005 0.00002 0.00218 D104 -3.14131 0.00000 -0.00002 0.00002 0.00000 -3.14131 D105 -3.13915 -0.00000 -0.00002 -0.00000 -0.00002 -3.13917 D106 0.00055 -0.00000 -0.00000 -0.00003 -0.00003 0.00052 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008800 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-1.530108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107374 5.328030 7.715121 2 9 0 -0.388606 7.454039 1.438029 3 9 0 2.945443 10.188933 4.793172 4 8 0 2.690971 5.920035 5.019647 5 1 0 1.751073 5.734268 4.904660 6 7 0 5.279926 6.049908 1.644379 7 7 0 4.957931 8.116140 2.507888 8 7 0 4.776590 7.164798 3.465505 9 7 0 1.874908 7.712082 8.752976 10 7 0 -0.044350 9.163696 15.981765 11 6 0 5.255248 7.398210 1.440568 12 6 0 4.972588 5.941060 2.923293 13 6 0 4.411839 7.527562 4.819945 14 6 0 2.895705 7.323510 5.120178 15 6 0 1.995450 8.118893 4.100391 16 6 0 1.167909 7.428902 3.205339 17 6 0 0.408706 8.146887 2.294483 18 6 0 0.388871 9.542073 2.277074 19 6 0 1.237580 10.196900 3.142687 20 6 0 2.031315 9.512107 4.011858 21 6 0 2.549091 7.831088 6.469204 22 6 0 2.177351 7.111769 7.590949 23 6 0 1.678731 5.493110 9.351139 24 6 0 1.606832 6.838518 9.736773 25 6 0 1.254674 7.321222 11.086033 26 6 0 1.112542 6.438730 12.167549 27 6 0 0.778640 6.908735 13.428968 28 6 0 0.579889 8.281983 13.632427 29 6 0 0.722004 9.173157 12.558394 30 6 0 1.057042 8.693932 11.301177 31 6 0 0.234997 8.770426 14.931504 32 1 0 5.466917 7.858662 0.487752 33 1 0 4.880872 5.028142 3.489460 34 1 0 1.137952 6.349226 3.153716 35 1 0 -0.324921 10.056187 1.639627 36 1 0 2.576764 8.904774 6.608760 37 1 0 1.489239 4.618384 9.953759 38 1 0 1.270125 5.375460 12.037421 39 1 0 0.673580 6.220332 14.257800 40 1 0 0.569189 10.233523 12.714882 41 1 0 1.167460 9.379154 10.471455 42 1 0 4.687105 8.568247 4.965611 43 1 0 4.972455 6.903205 5.517679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081788 0.000000 3 F 5.733108 5.463745 0.000000 4 O 2.820751 4.966383 4.282469 0.000000 5 H 2.861935 4.421920 4.613349 0.964955 0.000000 6 N 6.887677 5.843494 5.700547 4.255818 4.814754 7 N 6.558545 5.492580 3.683626 4.033723 4.658515 8 N 5.343937 5.556400 3.776400 2.883505 3.642984 9 N 2.610534 7.661497 4.791752 4.220798 4.328582 10 N 9.363741 14.647925 11.626461 11.754631 11.734001 11 C 7.318796 5.644131 4.935918 4.644386 5.200757 12 C 5.616660 5.765199 5.064602 3.098535 3.787708 13 C 4.304712 5.872567 3.038739 2.363347 3.209790 14 C 3.367066 4.935783 2.884451 1.421887 1.970360 15 C 4.568120 3.635096 2.380651 2.482692 2.528439 16 C 5.063042 2.355155 3.646726 2.808579 2.469728 17 C 6.341510 1.359875 4.104684 4.194535 3.799435 18 C 7.091105 2.380830 3.644892 5.093185 4.822777 19 C 6.735695 3.615747 2.375070 4.891513 4.825278 20 C 5.588062 4.088552 1.379919 3.788636 3.892004 21 C 2.830676 5.838232 2.919865 2.402804 2.735193 22 C 1.789424 6.675306 4.229239 2.880213 3.048830 23 C 1.699277 8.410496 6.665612 4.468637 4.453602 24 C 2.572779 8.557441 6.120160 4.926484 4.958779 25 C 4.007862 9.787849 7.119169 6.389625 6.401110 26 C 4.695472 10.881494 8.473783 7.338459 7.324858 27 C 6.075542 12.059952 9.488504 8.680508 8.659609 28 C 6.787751 12.260784 9.346911 9.176897 9.167139 29 C 6.337313 11.307137 8.140895 8.443479 8.453673 30 C 5.029144 10.045344 6.939396 7.058459 7.082141 31 C 8.211703 13.571869 10.589828 10.601955 10.585572 32 H 8.362147 5.945914 5.506781 5.657051 6.150579 33 H 5.063442 6.153109 5.663861 2.816490 3.506715 34 H 4.773787 2.548446 4.549527 2.465314 1.954456 35 H 8.073609 2.610722 4.545079 6.134158 5.800791 36 H 3.773255 6.134698 2.254185 3.383340 3.692943 37 H 2.428412 9.169781 7.731960 5.242510 5.177562 38 H 4.402898 10.927900 8.857504 7.180844 7.157956 39 H 6.757115 12.922724 10.511438 9.460629 9.427538 40 H 7.171296 11.653769 8.270554 9.073300 9.090639 41 H 4.989230 9.366440 6.004987 6.633913 6.679446 42 H 4.971300 6.280776 2.385319 3.316700 4.081107 43 H 3.939368 6.759285 3.928065 2.533738 3.481308 6 7 8 9 10 6 N 0.000000 7 N 2.262443 0.000000 8 N 2.193816 1.361972 0.000000 9 N 8.055379 6.976347 6.056124 0.000000 10 N 15.607826 14.410605 13.560746 7.618800 0.000000 11 C 1.363843 1.320225 2.093792 8.062043 15.577198 12 C 1.319820 2.214442 1.352754 6.835009 14.355443 13 C 3.608498 2.447498 1.448844 4.683888 12.129336 14 C 4.403152 3.421271 2.510152 3.793447 11.401942 15 C 4.593525 3.363386 3.008009 4.671893 12.100391 16 C 4.609436 3.914460 3.627674 5.599672 12.950527 17 C 5.343102 4.554331 4.627548 6.637088 13.732474 18 C 6.043007 4.791958 5.129901 6.891624 13.716757 19 C 5.981892 4.309702 4.671450 6.168943 12.944218 20 C 5.305210 3.574315 3.653067 5.073732 12.153537 21 C 5.823143 4.644974 3.798408 2.384178 9.949402 22 C 6.790818 5.880296 4.876283 1.342444 8.919202 23 C 8.524833 8.028918 6.857985 2.306539 7.772220 24 C 8.921903 8.069632 7.034389 1.342696 6.865332 25 C 10.342326 9.377130 8.396476 2.445529 5.389839 26 C 11.324989 10.531371 9.469846 3.723162 4.828258 27 C 12.644196 11.755606 10.738704 4.869504 3.504131 28 C 13.068504 11.956175 11.055619 5.080443 2.585823 29 C 12.232950 10.957784 10.156466 4.236170 3.508113 30 C 10.866341 9.637049 8.807443 2.850660 4.831319 31 C 14.470667 13.307157 12.436770 6.479476 1.155744 32 H 2.155075 2.099122 3.134488 9.013210 16.496716 33 H 2.146525 3.241166 2.139334 6.629024 14.050563 34 H 4.418555 4.258088 3.741932 5.809665 13.186278 35 H 6.889456 5.694399 6.141610 7.806012 14.372620 36 H 6.332647 4.807187 4.212695 2.552015 9.736041 37 H 9.244693 8.927884 7.706383 3.340896 7.703805 38 H 11.160139 10.579378 9.432644 4.075922 5.624626 39 H 13.429290 12.649513 11.584486 5.828515 3.485810 40 H 12.737728 11.310486 10.614626 4.874348 3.491917 41 H 10.291430 8.909616 8.186118 2.496554 5.646098 42 H 4.209994 2.513593 2.056209 4.794331 12.004036 43 H 3.978078 3.245036 2.078030 4.551509 11.822659 11 12 13 14 15 11 C 0.000000 12 C 2.098013 0.000000 13 C 3.485435 2.535491 0.000000 14 C 4.371791 3.324292 1.558987 0.000000 15 C 4.268527 3.871934 2.589666 1.575773 0.000000 16 C 4.452156 4.094974 3.624882 2.581278 1.400725 17 C 4.977816 5.107847 4.773531 3.853267 2.404130 18 C 5.383076 5.864755 5.168048 4.391978 2.816206 19 C 5.183775 5.666621 4.473755 3.862152 2.410327 20 C 4.633987 4.752729 3.202861 2.601057 1.396484 21 C 5.726941 4.692444 2.506395 1.482447 2.449617 22 C 6.883508 5.565152 3.583892 2.581777 3.637497 23 C 8.888083 7.236530 5.669268 4.767853 5.879236 24 C 9.080265 7.652271 5.702459 4.817609 5.793030 25 C 10.442486 9.075134 7.019553 6.187440 7.069953 26 C 11.539096 10.030150 8.127620 7.323111 8.287432 27 C 12.806301 11.353185 9.364740 8.584288 9.485118 28 C 13.087455 11.809373 9.639131 8.873560 9.637953 29 C 12.137001 11.015857 8.729632 7.967009 8.618060 30 C 10.795158 9.648769 7.390633 6.592685 7.284409 31 C 14.459988 13.215416 11.010647 10.268157 10.992575 32 H 1.079203 3.139016 4.471098 5.325119 5.016967 33 H 3.155208 1.078136 2.870067 3.445119 4.272194 34 H 4.581197 3.863176 3.857866 2.811743 2.182480 35 H 6.184072 6.829764 6.240614 5.473042 3.897767 36 H 6.012838 5.301532 2.909308 2.194993 2.692110 37 H 9.715177 7.956798 6.584903 5.714836 6.838986 38 H 11.500697 9.853704 8.160507 7.367881 8.429056 39 H 13.662376 12.125614 10.235064 9.468420 10.417525 40 H 12.534286 11.562456 9.187939 8.459337 8.984172 41 H 10.108960 9.125472 6.774508 5.987376 6.547082 42 H 3.757353 3.339862 1.086285 2.186865 2.862784 43 H 4.116775 2.767049 1.091304 2.155819 3.514137 16 17 18 19 20 16 C 0.000000 17 C 1.386200 0.000000 18 C 2.435994 1.395435 0.000000 19 C 2.769583 2.368340 1.377822 0.000000 20 C 2.394929 2.728747 2.389141 1.361769 0.000000 21 C 3.566824 4.702049 5.016769 4.287521 3.021997 22 C 4.511443 5.679095 6.110835 5.494382 4.311942 23 C 6.463675 7.645384 8.252287 7.801611 6.692128 24 C 6.572735 7.650818 8.027437 7.409254 6.332686 25 C 7.881907 8.870667 9.125764 8.447874 7.446281 26 C 9.016913 10.044433 10.391147 9.776892 8.763851 27 C 10.244252 11.209221 11.465214 10.808804 9.850315 28 C 10.478439 11.340041 11.426652 10.683357 9.806896 29 C 9.524752 10.319848 10.293330 9.485221 8.652888 30 C 8.194827 9.046554 9.088468 8.297739 7.399513 31 C 11.839466 12.653588 12.678870 11.917056 11.091237 32 H 5.104061 5.378926 5.641107 5.513921 5.191971 33 H 4.430629 5.581650 6.482555 6.333237 5.338429 34 H 1.081325 2.121714 3.394686 3.848980 3.396811 35 H 3.403325 2.147666 1.086348 2.172648 3.387529 36 H 3.968167 4.887521 4.894542 3.934040 2.722182 37 H 7.317338 8.501905 9.186131 8.807603 7.716771 38 H 9.068228 10.166007 10.649022 10.117492 9.060956 39 H 11.129326 12.120343 12.435949 11.818499 10.847053 40 H 9.932562 10.628477 10.462240 9.595573 8.854428 41 H 7.523292 8.304039 8.232899 7.374583 6.518460 42 H 4.096512 5.061340 5.162498 4.227858 2.975523 43 H 4.483062 5.723944 6.202772 5.517092 4.210008 21 22 23 24 25 21 C 0.000000 22 C 1.383446 0.000000 23 C 3.811722 2.442734 0.000000 24 C 3.542606 2.237123 1.401430 0.000000 25 C 4.821887 3.620886 2.555714 1.475642 0.000000 26 C 6.039327 4.746796 3.024390 2.512534 1.403093 27 C 7.240411 6.006670 4.409404 3.784592 2.426128 28 C 7.442636 6.357732 5.226346 4.279524 2.804019 29 C 6.497510 5.571613 4.974390 3.767626 2.425129 30 C 5.130173 4.186183 3.799264 2.488411 1.403452 31 C 8.823146 7.772235 6.630659 5.709591 4.234098 32 H 6.655241 7.863491 9.925010 10.073993 11.417329 33 H 4.708778 5.335985 6.695461 7.281876 8.724417 34 H 3.896112 4.620699 6.279605 6.617847 7.992500 35 H 6.044487 7.095717 9.181706 8.924620 9.960409 36 H 1.083071 2.083049 4.468396 3.872292 4.929658 37 H 4.856632 3.503332 1.078982 2.233810 2.939795 38 H 6.218594 4.858904 2.719726 2.747161 2.165957 39 H 8.171555 6.892234 5.061077 4.657553 3.407306 40 H 6.978553 6.211782 5.917547 4.633778 3.406544 41 H 4.508151 3.802399 4.076499 2.680977 2.149511 42 H 2.715750 3.913130 6.143260 5.936668 7.127146 43 H 2.763885 3.486338 5.247133 5.397440 6.708442 26 27 28 29 30 26 C 0.000000 27 C 1.386929 0.000000 28 C 2.413953 1.402394 0.000000 29 C 2.789690 2.426667 1.402831 0.000000 30 C 2.416530 2.791403 2.414975 1.386543 0.000000 31 C 3.721067 2.453377 1.430079 2.455813 3.723021 32 H 12.545695 13.797006 14.030137 13.036200 11.707897 33 H 9.565527 10.915987 11.487634 10.803838 9.438359 34 H 9.014314 10.296746 10.670070 9.828305 8.478522 35 H 11.224502 12.252056 12.157045 11.004330 9.854497 36 H 6.255034 7.330256 7.328525 6.237813 4.936880 37 H 2.890749 4.222290 5.270814 5.302710 4.314211 38 H 1.082732 2.128119 3.386494 3.872254 3.405836 39 H 2.146982 1.082542 2.156449 3.407271 3.873933 40 H 3.872371 3.407052 2.156505 1.082690 2.146370 41 H 3.394974 3.873117 3.397171 2.143871 1.081740 42 H 8.317467 9.468817 9.595044 8.587101 7.302914 43 H 7.702950 8.954139 9.329781 8.531746 7.210133 31 32 33 34 35 31 C 0.000000 32 H 15.389161 0.000000 33 H 12.903845 4.167199 0.000000 34 H 12.057937 5.303366 3.983395 0.000000 35 H 13.365654 6.300898 7.470168 4.263100 0.000000 36 H 8.646964 6.849385 5.483359 4.531925 5.868374 37 H 6.602312 10.766922 7.311514 7.025653 10.098795 38 H 4.579629 12.536915 9.285784 8.937892 11.513796 39 H 2.673801 14.672233 11.622382 11.114537 13.226076 40 H 2.676892 13.383961 11.436565 10.335723 11.112703 41 H 4.596964 10.975953 9.026018 7.920268 8.982581 42 H 10.917012 4.600309 3.840432 4.561086 6.196494 43 H 10.702809 5.143691 2.763679 4.538571 7.283047 36 37 38 39 40 36 H 0.000000 37 H 5.544805 0.000000 38 H 6.605583 2.227740 0.000000 39 H 8.326833 4.664365 2.449440 0.000000 40 H 6.563586 6.324562 4.954901 4.300836 0.000000 41 H 4.139032 4.799634 4.300274 4.955652 2.474033 42 H 2.695687 7.121052 8.478216 10.390662 8.932053 43 H 3.306973 6.085393 7.651686 9.764034 9.070805 41 42 43 41 H 0.000000 42 H 6.584815 0.000000 43 H 6.719242 1.777236 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078396 0.0579363 0.0547737 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.9949443756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.001218 -0.000875 0.000574 Rot= 1.000000 0.000017 -0.000006 -0.000053 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2339 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2924 543. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177729 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001052 0.000038751 0.000024194 2 9 -0.000014269 -0.000011011 -0.000019570 3 9 -0.000063997 -0.000051576 -0.000055626 4 8 0.000002856 0.000045308 -0.000017207 5 1 -0.000007201 -0.000011430 -0.000003824 6 7 0.000003419 -0.000001999 -0.000032687 7 7 -0.000002993 -0.000014313 0.000011174 8 7 0.000020580 -0.000002855 -0.000053286 9 7 0.000005537 0.000017400 -0.000011071 10 7 0.000020437 0.000002973 0.000003415 11 6 -0.000003405 0.000010671 0.000004514 12 6 -0.000011907 0.000024827 0.000047158 13 6 0.000015180 0.000009176 0.000036488 14 6 -0.000009889 -0.000017953 0.000076305 15 6 -0.000041524 0.000010772 -0.000046427 16 6 0.000013032 0.000003036 -0.000007755 17 6 0.000014281 0.000028630 0.000023360 18 6 0.000009701 -0.000024387 0.000007809 19 6 -0.000032067 0.000018716 -0.000031710 20 6 0.000117675 0.000027660 0.000109278 21 6 0.000011751 -0.000026621 -0.000060902 22 6 -0.000001072 -0.000033873 0.000016649 23 6 0.000008687 0.000004873 -0.000025843 24 6 -0.000014380 -0.000022305 0.000033356 25 6 0.000003252 0.000027440 -0.000002081 26 6 -0.000000990 -0.000000743 -0.000009143 27 6 -0.000000503 0.000015734 0.000008122 28 6 0.000024430 -0.000011426 -0.000023853 29 6 -0.000002073 0.000000761 0.000021563 30 6 0.000009326 -0.000034967 -0.000017378 31 6 -0.000041378 -0.000000878 0.000012912 32 1 0.000002074 0.000000040 -0.000010108 33 1 -0.000000681 -0.000006031 0.000004095 34 1 -0.000009163 -0.000004337 0.000005382 35 1 -0.000007222 0.000001263 -0.000003958 36 1 0.000002605 0.000006897 0.000003694 37 1 -0.000002190 -0.000009973 0.000000341 38 1 -0.000000441 -0.000007555 -0.000005481 39 1 -0.000000053 -0.000001773 0.000007765 40 1 -0.000000227 0.000003288 0.000005492 41 1 0.000000792 0.000004101 -0.000007344 42 1 -0.000008832 -0.000000941 -0.000010822 43 1 -0.000008104 -0.000005371 -0.000006990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117675 RMS 0.000025430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099429 RMS 0.000012130 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 2 3 4 5 6 7 8 9 10 11 DE= -1.00D-07 DEPred=-1.53D-07 R= 6.56D-01 Trust test= 6.56D-01 RLast= 5.53D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00132 0.00257 0.00858 0.01075 0.01080 Eigenvalues --- 0.01207 0.01471 0.01517 0.01614 0.01755 Eigenvalues --- 0.01763 0.01790 0.01978 0.02047 0.02051 Eigenvalues --- 0.02096 0.02113 0.02121 0.02138 0.02155 Eigenvalues --- 0.02157 0.02184 0.02188 0.02192 0.02207 Eigenvalues --- 0.02241 0.02253 0.02290 0.02303 0.02394 Eigenvalues --- 0.02459 0.02481 0.02499 0.03230 0.03982 Eigenvalues --- 0.04533 0.04809 0.05447 0.06496 0.07478 Eigenvalues --- 0.08382 0.08399 0.09544 0.12912 0.14007 Eigenvalues --- 0.15822 0.15952 0.15994 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16022 0.16166 Eigenvalues --- 0.16372 0.17294 0.20706 0.22042 0.22064 Eigenvalues --- 0.22917 0.23113 0.23496 0.23634 0.23770 Eigenvalues --- 0.23930 0.24039 0.24804 0.24951 0.24978 Eigenvalues --- 0.25004 0.25035 0.25382 0.25770 0.25870 Eigenvalues --- 0.26352 0.26908 0.27149 0.32673 0.33694 Eigenvalues --- 0.34506 0.34735 0.34776 0.35149 0.35189 Eigenvalues --- 0.35382 0.35505 0.35533 0.35552 0.35702 Eigenvalues --- 0.35767 0.36031 0.36075 0.36273 0.36840 Eigenvalues --- 0.39152 0.40805 0.41081 0.41462 0.42196 Eigenvalues --- 0.42881 0.43427 0.43767 0.44611 0.45193 Eigenvalues --- 0.45422 0.45974 0.46427 0.46698 0.47958 Eigenvalues --- 0.48449 0.48867 0.50896 0.51064 0.52395 Eigenvalues --- 0.53057 0.53659 0.54004 0.54840 0.56302 Eigenvalues --- 0.59828 0.66442 1.30709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.71592909D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97278 0.20996 -0.11851 0.08865 -0.12740 RFO-DIIS coefs: -0.08750 0.05971 0.01687 -0.00873 -0.00583 Iteration 1 RMS(Cart)= 0.00112035 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38152 -0.00003 0.00003 -0.00012 -0.00009 3.38143 R2 3.21117 -0.00002 0.00002 -0.00005 -0.00003 3.21113 R3 2.56979 0.00003 -0.00005 0.00005 0.00000 2.56980 R4 2.60767 -0.00010 -0.00004 -0.00015 -0.00019 2.60748 R5 1.82350 0.00001 -0.00004 0.00003 -0.00001 1.82349 R6 2.68698 -0.00003 0.00006 -0.00011 -0.00004 2.68694 R7 2.57729 0.00000 0.00002 0.00000 0.00002 2.57731 R8 2.49410 0.00003 -0.00006 0.00009 0.00003 2.49413 R9 2.57375 -0.00001 -0.00003 0.00002 -0.00002 2.57374 R10 2.49486 0.00000 -0.00001 0.00000 -0.00001 2.49486 R11 2.55634 -0.00003 0.00003 -0.00007 -0.00004 2.55630 R12 2.73792 0.00003 -0.00003 0.00007 0.00004 2.73796 R13 2.53685 0.00001 -0.00004 0.00003 -0.00002 2.53683 R14 2.53733 0.00002 0.00004 0.00002 0.00006 2.53739 R15 2.18404 -0.00000 0.00001 -0.00000 0.00000 2.18404 R16 2.03940 0.00001 -0.00004 0.00005 0.00001 2.03941 R17 2.03738 0.00001 -0.00003 0.00004 0.00001 2.03739 R18 2.94606 0.00001 -0.00001 0.00004 0.00003 2.94608 R19 2.05278 -0.00000 0.00000 -0.00002 -0.00002 2.05277 R20 2.06226 -0.00001 -0.00000 -0.00001 -0.00001 2.06225 R21 2.97778 0.00002 0.00011 -0.00000 0.00011 2.97788 R22 2.80142 -0.00003 -0.00001 -0.00009 -0.00010 2.80132 R23 2.64699 -0.00001 0.00000 -0.00001 -0.00001 2.64698 R24 2.63897 -0.00001 0.00008 -0.00005 0.00003 2.63900 R25 2.61954 -0.00001 0.00000 -0.00002 -0.00002 2.61952 R26 2.04341 0.00000 -0.00001 0.00003 0.00002 2.04343 R27 2.63699 -0.00002 0.00006 -0.00006 0.00000 2.63699 R28 2.60371 0.00000 -0.00003 0.00001 -0.00002 2.60368 R29 2.05290 0.00001 -0.00003 0.00004 0.00001 2.05291 R30 2.57337 0.00004 -0.00002 0.00008 0.00006 2.57343 R31 2.61433 0.00002 0.00000 0.00004 0.00004 2.61437 R32 2.04671 0.00001 -0.00001 0.00002 0.00002 2.04672 R33 2.64832 0.00000 -0.00003 0.00001 -0.00002 2.64830 R34 2.03898 0.00001 -0.00003 0.00004 0.00001 2.03899 R35 2.78856 -0.00001 0.00002 -0.00003 -0.00001 2.78855 R36 2.65146 0.00000 0.00001 -0.00001 0.00000 2.65147 R37 2.65214 -0.00002 0.00002 -0.00006 -0.00003 2.65211 R38 2.62092 0.00001 -0.00001 0.00003 0.00002 2.62094 R39 2.04607 0.00001 -0.00004 0.00004 0.00000 2.04607 R40 2.65014 -0.00001 0.00001 -0.00002 -0.00001 2.65013 R41 2.04571 0.00001 -0.00003 0.00004 0.00000 2.04571 R42 2.65097 -0.00001 0.00001 -0.00002 -0.00001 2.65096 R43 2.70246 0.00002 -0.00003 0.00006 0.00003 2.70249 R44 2.62019 0.00002 -0.00002 0.00005 0.00003 2.62022 R45 2.04599 0.00000 -0.00003 0.00003 0.00000 2.04599 R46 2.04419 0.00001 -0.00003 0.00004 0.00001 2.04420 A1 1.55063 0.00002 -0.00003 0.00005 0.00002 1.55065 A2 1.91632 0.00002 -0.00005 0.00014 0.00009 1.91642 A3 1.79479 -0.00001 -0.00015 0.00013 -0.00002 1.79477 A4 1.79114 0.00001 -0.00017 0.00015 -0.00002 1.79112 A5 1.90792 0.00001 0.00007 -0.00004 0.00004 1.90795 A6 2.11288 0.00001 -0.00005 0.00008 0.00003 2.11292 A7 2.26228 -0.00002 -0.00003 -0.00005 -0.00007 2.26221 A8 1.96956 0.00000 -0.00001 0.00001 -0.00000 1.96955 A9 2.00519 -0.00001 0.00020 -0.00019 0.00001 2.00520 A10 2.15338 -0.00000 -0.00009 0.00006 -0.00003 2.15336 A11 2.12459 0.00001 -0.00011 0.00013 0.00001 2.12460 A12 1.92573 -0.00000 0.00005 -0.00005 -0.00001 1.92573 A13 2.21243 0.00000 -0.00002 0.00004 0.00002 2.21244 A14 2.14503 0.00000 -0.00003 0.00002 -0.00001 2.14502 A15 1.97370 0.00000 -0.00003 0.00001 -0.00002 1.97368 A16 1.87699 -0.00000 0.00008 -0.00009 -0.00001 1.87698 A17 1.90194 -0.00000 -0.00007 0.00004 -0.00004 1.90190 A18 1.92411 -0.00000 0.00008 -0.00007 0.00001 1.92412 A19 1.87714 -0.00000 0.00001 -0.00001 -0.00000 1.87714 A20 1.90942 0.00001 -0.00007 0.00013 0.00006 1.90948 A21 1.82927 0.00001 -0.00003 0.00003 -0.00000 1.82927 A22 1.95002 -0.00001 0.00011 -0.00013 -0.00002 1.95000 A23 1.94833 0.00001 -0.00012 0.00015 0.00003 1.94837 A24 1.94433 -0.00001 0.00014 -0.00011 0.00003 1.94436 A25 1.93673 -0.00001 0.00002 0.00001 0.00003 1.93676 A26 1.85721 0.00001 -0.00012 0.00006 -0.00006 1.85715 A27 2.09719 0.00001 -0.00002 0.00003 0.00002 2.09721 A28 2.12932 -0.00003 0.00008 -0.00012 -0.00005 2.12927 A29 2.05568 0.00002 -0.00005 0.00009 0.00003 2.05571 A30 2.08094 -0.00000 0.00008 -0.00006 0.00002 2.08096 A31 2.13971 0.00000 0.00003 0.00003 0.00006 2.13977 A32 2.06079 0.00000 -0.00011 0.00003 -0.00008 2.06071 A33 2.06129 0.00000 -0.00001 0.00002 0.00001 2.06130 A34 2.08657 -0.00000 0.00005 -0.00003 0.00002 2.08660 A35 2.13393 0.00000 -0.00005 0.00002 -0.00003 2.13390 A36 2.04720 0.00001 -0.00003 0.00005 0.00001 2.04721 A37 2.08269 -0.00001 -0.00000 -0.00004 -0.00004 2.08265 A38 2.15132 -0.00000 0.00003 -0.00001 0.00002 2.15133 A39 2.11885 -0.00001 0.00008 -0.00004 0.00004 2.11889 A40 2.06060 0.00001 0.00008 -0.00001 0.00006 2.06066 A41 2.09539 0.00002 -0.00005 0.00007 0.00002 2.09541 A42 2.12608 -0.00002 -0.00003 -0.00005 -0.00008 2.12600 A43 2.24293 0.00004 -0.00002 0.00013 0.00011 2.24304 A44 2.03835 -0.00002 0.00003 -0.00007 -0.00004 2.03831 A45 2.00185 -0.00002 -0.00001 -0.00006 -0.00007 2.00178 A46 1.95722 -0.00000 0.00002 -0.00001 0.00001 1.95723 A47 2.19576 0.00001 -0.00001 0.00001 -0.00000 2.19576 A48 2.12927 -0.00001 -0.00001 0.00000 -0.00000 2.12927 A49 1.95102 -0.00000 0.00002 -0.00001 0.00000 1.95103 A50 2.09816 -0.00000 -0.00002 -0.00002 -0.00004 2.09813 A51 2.23393 0.00001 0.00000 0.00003 0.00003 2.23397 A52 1.99625 -0.00001 -0.00001 -0.00003 -0.00003 1.99622 A53 2.09992 -0.00001 0.00001 -0.00005 -0.00004 2.09988 A54 2.18693 0.00002 -0.00001 0.00007 0.00007 2.18700 A55 2.12143 0.00000 -0.00002 0.00002 -0.00000 2.12142 A56 2.08716 -0.00000 0.00002 -0.00003 -0.00001 2.08716 A57 2.07460 0.00000 0.00000 0.00001 0.00001 2.07461 A58 2.10866 -0.00000 0.00000 -0.00001 -0.00001 2.10865 A59 2.10630 -0.00000 0.00002 -0.00002 -0.00001 2.10629 A60 2.06819 0.00001 -0.00002 0.00003 0.00002 2.06821 A61 2.09198 -0.00000 -0.00002 0.00001 -0.00001 2.09198 A62 2.09927 0.00001 -0.00001 0.00003 0.00002 2.09929 A63 2.09193 -0.00000 0.00003 -0.00004 -0.00001 2.09192 A64 2.09051 0.00000 0.00002 -0.00001 0.00001 2.09053 A65 2.09488 -0.00000 -0.00001 0.00001 -0.00000 2.09488 A66 2.09779 -0.00000 -0.00001 -0.00000 -0.00001 2.09778 A67 2.09338 -0.00000 -0.00001 0.00000 -0.00001 2.09337 A68 2.09118 -0.00000 0.00003 -0.00004 -0.00001 2.09117 A69 2.09863 0.00001 -0.00001 0.00003 0.00002 2.09865 A70 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A71 2.08015 -0.00000 0.00002 -0.00002 -0.00000 2.08015 A72 2.09580 0.00000 -0.00002 0.00002 0.00000 2.09580 A73 3.14030 0.00000 0.00003 0.00001 0.00003 3.14033 A74 3.14087 0.00003 0.00028 0.00039 0.00067 3.14154 D1 -0.00626 0.00000 -0.00011 0.00017 0.00006 -0.00620 D2 3.08946 0.00000 0.00006 0.00019 0.00026 3.08971 D3 -0.00141 -0.00000 0.00006 -0.00010 -0.00003 -0.00145 D4 3.12905 -0.00000 0.00008 -0.00008 0.00000 3.12905 D5 -2.81975 0.00000 0.00095 0.00000 0.00095 -2.81880 D6 -0.71182 -0.00001 0.00117 -0.00019 0.00098 -0.71084 D7 1.36557 0.00001 0.00100 -0.00010 0.00090 1.36647 D8 0.00318 -0.00000 -0.00006 0.00007 0.00001 0.00319 D9 3.13762 -0.00000 0.00005 -0.00007 -0.00002 3.13760 D10 -0.00350 0.00000 -0.00001 0.00003 0.00002 -0.00348 D11 3.13765 -0.00000 0.00010 -0.00010 -0.00000 3.13764 D12 -0.00078 0.00000 -0.00011 0.00014 0.00004 -0.00075 D13 -3.12845 0.00000 -0.00006 0.00021 0.00015 -3.12830 D14 -0.00151 -0.00000 0.00011 -0.00013 -0.00003 -0.00154 D15 -3.13608 -0.00000 -0.00000 0.00001 0.00000 -3.13608 D16 0.00286 -0.00000 0.00007 -0.00011 -0.00003 0.00282 D17 -3.13831 0.00000 -0.00003 0.00001 -0.00001 -3.13833 D18 3.12896 -0.00000 0.00003 -0.00019 -0.00016 3.12880 D19 -0.01221 -0.00000 -0.00007 -0.00007 -0.00014 -0.01235 D20 1.76752 -0.00000 -0.00026 -0.00012 -0.00038 1.76713 D21 -0.36096 0.00000 -0.00040 0.00002 -0.00038 -0.36134 D22 -2.42911 -0.00000 -0.00032 -0.00010 -0.00042 -2.42953 D23 -1.35701 -0.00000 -0.00021 -0.00004 -0.00024 -1.35726 D24 2.79770 0.00000 -0.00035 0.00011 -0.00024 2.79746 D25 0.72955 -0.00000 -0.00027 -0.00001 -0.00028 0.72926 D26 0.01259 -0.00000 0.00013 -0.00020 -0.00007 0.01251 D27 -3.08514 -0.00000 -0.00004 -0.00022 -0.00026 -3.08540 D28 -0.01401 0.00000 -0.00008 0.00013 0.00005 -0.01396 D29 3.14092 0.00000 -0.00005 0.00002 -0.00002 3.14090 D30 1.13279 -0.00001 0.00016 0.00005 0.00021 1.13301 D31 -0.97890 0.00001 -0.00004 0.00026 0.00023 -0.97868 D32 -3.04482 0.00001 0.00001 0.00026 0.00027 -3.04455 D33 -3.04855 -0.00001 0.00030 -0.00010 0.00020 -3.04836 D34 1.12293 0.00000 0.00010 0.00010 0.00021 1.12314 D35 -0.94299 0.00000 0.00015 0.00010 0.00025 -0.94274 D36 -0.96796 -0.00001 0.00027 0.00000 0.00027 -0.96769 D37 -3.07966 0.00001 0.00007 0.00021 0.00028 -3.07937 D38 1.13761 0.00001 0.00012 0.00021 0.00033 1.13793 D39 -0.04272 0.00001 0.00015 0.00001 0.00016 -0.04256 D40 -3.13523 0.00001 -0.00003 0.00017 0.00014 -3.13509 D41 1.99677 0.00000 0.00028 -0.00011 0.00016 1.99694 D42 -1.09573 0.00000 0.00010 0.00004 0.00014 -1.09559 D43 -2.17336 -0.00001 0.00031 -0.00013 0.00018 -2.17318 D44 1.01732 -0.00001 0.00013 0.00002 0.00015 1.01748 D45 0.09497 0.00000 -0.00091 0.00016 -0.00075 0.09422 D46 -3.03551 0.00000 -0.00067 -0.00002 -0.00070 -3.03621 D47 -1.93859 -0.00001 -0.00082 0.00003 -0.00079 -1.93938 D48 1.21411 -0.00001 -0.00058 -0.00015 -0.00073 1.21337 D49 2.22667 0.00000 -0.00092 0.00013 -0.00080 2.22587 D50 -0.90381 0.00000 -0.00069 -0.00006 -0.00075 -0.90456 D51 -3.11419 0.00000 -0.00012 0.00011 -0.00001 -3.11420 D52 -0.03729 0.00001 -0.00011 0.00023 0.00012 -0.03718 D53 -0.01965 -0.00000 0.00006 -0.00004 0.00001 -0.01964 D54 3.05725 0.00000 0.00006 0.00007 0.00013 3.05738 D55 0.06758 -0.00000 0.00037 -0.00033 0.00005 0.06763 D56 -3.12469 -0.00000 0.00016 -0.00007 0.00009 -3.12460 D57 -3.02604 0.00000 0.00020 -0.00017 0.00003 -3.02601 D58 0.06488 0.00000 -0.00002 0.00008 0.00007 0.06494 D59 -3.13937 -0.00000 0.00001 -0.00011 -0.00010 -3.13947 D60 -0.05471 0.00000 -0.00011 0.00004 -0.00008 -0.05479 D61 0.06399 -0.00000 0.00000 -0.00022 -0.00022 0.06377 D62 -3.13453 -0.00000 -0.00012 -0.00008 -0.00020 -3.13473 D63 -3.11606 0.00000 -0.00001 0.00009 0.00008 -3.11598 D64 0.09100 0.00000 0.00004 0.00014 0.00019 0.09119 D65 0.08326 -0.00000 0.00012 -0.00006 0.00006 0.08332 D66 -2.99286 0.00000 0.00017 -0.00001 0.00016 -2.99270 D67 -0.03752 0.00000 -0.00008 0.00010 0.00002 -0.03749 D68 3.03582 -0.00000 -0.00013 0.00004 -0.00009 3.03573 D69 3.05380 -0.00000 -0.00019 0.00015 -0.00004 3.05376 D70 -0.03613 -0.00000 0.00003 -0.00011 -0.00008 -0.03621 D71 0.06343 -0.00000 -0.00004 -0.00009 -0.00013 0.06330 D72 -3.12827 -0.00000 0.00015 -0.00007 0.00008 -3.12819 D73 -3.08908 -0.00000 -0.00027 0.00009 -0.00019 -3.08926 D74 0.00241 0.00000 -0.00008 0.00011 0.00003 0.00244 D75 0.00899 0.00000 -0.00001 0.00001 0.00000 0.00900 D76 3.13648 0.00000 -0.00004 0.00012 0.00007 3.13655 D77 -3.12039 0.00000 -0.00003 -0.00001 -0.00004 -3.12043 D78 0.00709 0.00000 -0.00007 0.00010 0.00004 0.00713 D79 -3.01850 -0.00000 -0.00039 -0.00019 -0.00059 -3.01909 D80 0.12184 -0.00000 -0.00040 -0.00017 -0.00057 0.12127 D81 0.13798 -0.00000 -0.00036 -0.00031 -0.00067 0.13731 D82 -3.00487 -0.00000 -0.00036 -0.00028 -0.00065 -3.00551 D83 -3.13947 -0.00000 -0.00001 -0.00000 -0.00002 -3.13949 D84 0.01186 -0.00000 -0.00005 -0.00002 -0.00007 0.01178 D85 0.00336 -0.00000 -0.00001 -0.00003 -0.00003 0.00333 D86 -3.12850 -0.00000 -0.00004 -0.00005 -0.00009 -3.12858 D87 3.13859 0.00000 0.00002 -0.00000 0.00002 3.13860 D88 -0.00112 0.00000 0.00002 -0.00000 0.00002 -0.00110 D89 -0.00422 0.00000 0.00001 0.00002 0.00003 -0.00419 D90 3.13926 0.00000 0.00001 0.00002 0.00003 3.13929 D91 -0.00048 0.00000 0.00000 0.00001 0.00002 -0.00046 D92 -3.13899 -0.00000 -0.00001 0.00001 -0.00001 -3.13900 D93 3.13159 0.00000 0.00004 0.00003 0.00007 3.13166 D94 -0.00692 0.00000 0.00002 0.00003 0.00005 -0.00687 D95 -0.00162 -0.00000 -0.00001 0.00000 -0.00000 -0.00162 D96 3.14118 -0.00000 -0.00002 -0.00001 -0.00003 3.14115 D97 3.13691 0.00000 0.00001 0.00001 0.00002 3.13693 D98 -0.00348 -0.00000 0.00000 -0.00001 -0.00001 -0.00349 D99 0.00077 0.00000 0.00001 -0.00001 0.00000 0.00077 D100 -3.14106 -0.00000 0.00001 -0.00001 -0.00001 -3.14107 D101 3.14116 0.00000 0.00002 0.00001 0.00003 3.14119 D102 -0.00067 0.00000 0.00002 0.00001 0.00002 -0.00065 D103 0.00218 -0.00000 -0.00001 -0.00000 -0.00002 0.00217 D104 -3.14131 -0.00000 -0.00002 -0.00000 -0.00002 -3.14133 D105 -3.13917 0.00000 -0.00001 -0.00000 -0.00001 -3.13918 D106 0.00052 0.00000 -0.00001 -0.00000 -0.00001 0.00051 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005753 0.001800 NO RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-7.433089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106754 5.327883 7.715036 2 9 0 -0.389019 7.453039 1.439101 3 9 0 2.945527 10.188716 4.793049 4 8 0 2.692045 5.919788 5.019800 5 1 0 1.752290 5.733742 4.904145 6 7 0 5.279977 6.050907 1.643680 7 7 0 4.957414 8.116914 2.507565 8 7 0 4.776946 7.165373 3.465138 9 7 0 1.875416 7.711926 8.753056 10 7 0 -0.043887 9.164337 15.981632 11 6 0 5.254564 7.399233 1.440034 12 6 0 4.973282 5.941793 2.922741 13 6 0 4.412467 7.527744 4.819780 14 6 0 2.896435 7.323292 5.120333 15 6 0 1.995691 8.118479 4.100738 16 6 0 1.167979 7.428305 3.205992 17 6 0 0.408361 8.146086 2.295335 18 6 0 0.388232 9.541268 2.277923 19 6 0 1.237087 10.196288 3.143229 20 6 0 2.031321 9.511710 4.012161 21 6 0 2.549933 7.830774 6.469366 22 6 0 2.177759 7.111544 7.591049 23 6 0 1.677765 5.493015 9.350940 24 6 0 1.606549 6.838409 9.736720 25 6 0 1.254405 7.321241 11.085929 26 6 0 1.110771 6.438682 12.167194 27 6 0 0.776918 6.908824 13.428588 28 6 0 0.579718 8.282259 13.632243 29 6 0 0.723323 9.173493 12.558464 30 6 0 1.058302 8.694123 11.301269 31 6 0 0.234842 8.770850 14.931286 32 1 0 5.465596 7.859871 0.487160 33 1 0 4.882250 5.028782 3.488881 34 1 0 1.138053 6.348614 3.154465 35 1 0 -0.325967 10.055195 1.640774 36 1 0 2.578028 8.904439 6.609054 37 1 0 1.487635 4.618299 9.953383 38 1 0 1.267080 5.375245 12.036874 39 1 0 0.670680 6.220386 14.257243 40 1 0 0.571694 10.234004 12.715131 41 1 0 1.169853 9.379385 10.471723 42 1 0 4.687551 8.568446 4.965608 43 1 0 4.973379 6.903296 5.517185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080433 0.000000 3 F 5.733171 5.463706 0.000000 4 O 2.820853 4.966409 4.282454 0.000000 5 H 2.862075 4.421280 4.613344 0.964951 0.000000 6 N 6.888648 5.843401 5.699969 4.255910 4.814126 7 N 6.559170 5.492421 3.682864 4.033681 4.657889 8 N 5.344897 5.556507 3.775983 2.883620 3.642644 9 N 2.610491 7.660850 4.791793 4.220881 4.329259 10 N 9.363773 14.646940 11.626278 11.754751 11.734817 11 C 7.319484 5.643839 4.935136 4.644350 5.199986 12 C 5.617825 5.765355 5.064207 3.098739 3.787353 13 C 4.305602 5.872719 3.038651 2.363340 3.209688 14 C 3.367156 4.935839 2.884472 1.421866 1.970399 15 C 4.567593 3.635101 2.380623 2.482705 2.528176 16 C 5.062070 2.355155 3.646683 2.808612 2.469147 17 C 6.340344 1.359877 4.104646 4.194559 3.798873 18 C 7.090001 2.380849 3.644832 5.093188 4.822338 19 C 6.734916 3.615756 2.375021 4.891510 4.824994 20 C 5.587610 4.088619 1.379817 3.788640 3.891855 21 C 2.830647 5.838124 2.920004 2.402769 2.735634 22 C 1.789374 6.674686 4.229333 2.880294 3.049395 23 C 1.699259 8.408953 6.665673 4.468744 4.453929 24 C 2.572761 8.556316 6.120237 4.926611 4.959365 25 C 4.007854 9.786700 7.119174 6.389741 6.401757 26 C 4.695484 10.879811 8.473907 7.338591 7.325324 27 C 6.075567 12.058332 9.488577 8.680646 8.660155 28 C 6.787748 12.259640 9.346817 9.177002 9.167854 29 C 6.337301 11.306525 8.140672 8.443572 8.454540 30 C 5.029104 10.044770 6.939190 7.058534 7.082984 31 C 8.211720 13.570737 10.589713 10.602073 10.586323 32 H 8.362713 5.945436 5.505901 5.656972 6.149701 33 H 5.064901 6.153446 5.663626 2.816842 3.506650 34 H 4.772744 2.548367 4.549539 2.465413 1.953647 35 H 8.072315 2.610721 4.545034 6.134151 5.800319 36 H 3.773201 6.135010 2.254395 3.383322 3.693491 37 H 2.428377 9.167910 7.732014 5.242586 5.177746 38 H 4.402906 10.925781 8.857748 7.180974 7.158196 39 H 6.757170 12.920804 10.511591 9.460794 9.427998 40 H 7.171288 11.653566 8.270219 9.073393 9.091626 41 H 4.989166 9.366384 6.004613 6.633953 6.680409 42 H 4.972033 6.281078 2.385309 3.316680 4.081063 43 H 3.940814 6.759312 3.928173 2.533606 3.481248 6 7 8 9 10 6 N 0.000000 7 N 2.262461 0.000000 8 N 2.193805 1.361964 0.000000 9 N 8.055634 6.976309 6.056375 0.000000 10 N 15.608133 14.410433 13.560933 7.618762 0.000000 11 C 1.363855 1.320222 2.093766 8.062053 15.577138 12 C 1.319835 2.214447 1.352734 6.835402 14.355884 13 C 3.608494 2.447535 1.448866 4.684145 12.129487 14 C 4.403106 3.421114 2.510165 3.793441 11.401875 15 C 4.593312 3.363035 3.007952 4.671597 12.099973 16 C 4.609400 3.914307 3.627800 5.599181 12.949880 17 C 5.342946 4.554094 4.627609 6.636482 13.731572 18 C 6.042686 4.791549 5.129831 6.890976 13.715700 19 C 5.981454 4.309141 4.671260 6.168442 12.943353 20 C 5.304773 3.573693 3.652805 5.073423 12.152999 21 C 5.823084 4.644750 3.798385 2.384185 9.949347 22 C 6.791164 5.880397 4.876660 1.342434 8.919167 23 C 8.525786 8.029491 6.858890 2.306533 7.772307 24 C 8.922529 8.069916 7.034988 1.342727 6.865333 25 C 10.342874 9.377297 8.396966 2.445523 5.389849 26 C 11.325944 10.531931 9.470729 3.723194 4.828288 27 C 12.645063 11.756053 10.739478 4.869525 3.504153 28 C 13.068933 11.956171 11.055957 5.080411 2.585840 29 C 12.232994 10.957393 10.156426 4.236110 3.508101 30 C 10.866377 9.636674 8.807403 2.850575 4.831326 31 C 14.471073 13.307110 12.437075 6.479455 1.155745 32 H 2.155073 2.099132 3.134473 9.013119 16.496505 33 H 2.146554 3.241171 2.139315 6.629619 14.051279 34 H 4.418895 4.258273 3.742346 5.809178 13.185655 35 H 6.889190 5.694065 6.141588 7.805226 14.371270 36 H 6.332307 4.806650 4.212339 2.551959 9.735871 37 H 9.245831 8.928599 7.707430 3.340911 7.704012 38 H 11.161467 10.580314 9.433895 4.075980 5.624675 39 H 13.430425 12.650211 11.585506 5.828564 3.485824 40 H 12.737474 11.309775 10.614283 4.874280 3.491870 41 H 10.291075 8.908831 8.185671 2.496408 5.646105 42 H 4.210009 2.513699 2.056214 4.794423 12.003931 43 H 3.978016 3.245141 2.078020 4.552155 11.823278 11 12 13 14 15 11 C 0.000000 12 C 2.098016 0.000000 13 C 3.485444 2.535450 0.000000 14 C 4.371628 3.324340 1.559001 0.000000 15 C 4.268127 3.871909 2.589748 1.575829 0.000000 16 C 4.451924 4.095153 3.625038 2.581335 1.400721 17 C 4.977450 5.107940 4.773681 3.853325 2.404133 18 C 5.382523 5.864699 5.168150 4.392015 2.816187 19 C 5.183098 5.666435 4.473811 3.862186 2.410310 20 C 4.633323 4.752502 3.202846 2.601085 1.396499 21 C 5.726729 4.692485 2.506390 1.482394 2.449563 22 C 6.883639 5.565642 3.584282 2.581816 3.637216 23 C 8.888734 7.237650 5.670108 4.767925 5.878670 24 C 9.080613 7.653046 5.703039 4.817670 5.792608 25 C 10.442731 9.075823 7.020016 6.187455 7.069511 26 C 11.539742 10.031241 8.128453 7.323209 8.286889 27 C 12.806843 11.354182 9.365461 8.584360 9.484591 28 C 13.087547 11.809937 9.639438 8.873523 9.637500 29 C 12.136706 11.016042 8.729576 7.966898 8.617721 30 C 10.794874 9.648944 7.390573 6.592563 7.284073 31 C 14.460042 13.215957 11.010923 10.268121 10.992132 32 H 1.079208 3.139020 4.471128 5.324922 5.016479 33 H 3.155223 1.078142 2.869982 3.445267 4.272331 34 H 4.581346 3.863700 3.858161 2.811858 2.182521 35 H 6.183587 6.829755 6.240741 5.473071 3.897742 36 H 6.012342 5.301266 2.908945 2.194927 2.692304 37 H 9.715989 7.958096 6.585848 5.714899 6.838335 38 H 11.501721 9.855168 8.161689 7.368055 8.428432 39 H 13.663181 12.126868 10.236008 9.468555 10.416958 40 H 12.533675 11.562350 9.187597 8.459174 8.983929 41 H 10.108277 9.125253 6.774037 5.987152 6.546858 42 H 3.757424 3.339798 1.086277 2.186880 2.862967 43 H 4.116817 2.766881 1.091298 2.155825 3.514202 16 17 18 19 20 16 C 0.000000 17 C 1.386191 0.000000 18 C 2.435966 1.395436 0.000000 19 C 2.769557 2.368341 1.377810 0.000000 20 C 2.394962 2.728812 2.389183 1.361799 0.000000 21 C 3.566706 4.701945 5.016666 4.287471 3.021980 22 C 4.510955 5.678523 6.110259 5.493961 4.311692 23 C 6.462632 7.644065 8.250988 7.800682 6.691597 24 C 6.571965 7.649828 8.026418 7.408506 6.332262 25 C 7.881138 8.869650 9.124677 8.447051 7.445801 26 C 9.015862 10.043018 10.389696 9.775863 8.763304 27 C 10.243254 11.207853 11.463776 10.807765 9.849754 28 C 10.477691 11.339020 11.425513 10.682465 9.806360 29 C 9.524292 10.319233 10.292573 9.484551 8.652431 30 C 8.194379 9.045972 9.087762 8.297113 7.399076 31 C 11.838737 12.652577 12.677723 11.916151 11.090695 32 H 5.103705 5.378386 5.640350 5.513060 5.191189 33 H 4.430976 5.581919 6.482680 6.333230 5.338376 34 H 1.081334 2.121664 3.394642 3.848965 3.396873 35 H 3.403283 2.147647 1.086352 2.172652 3.387574 36 H 3.968381 4.887814 4.894839 3.934328 2.722411 37 H 7.316119 8.500341 9.184606 8.806527 7.716164 38 H 9.066938 10.164278 10.647312 10.116337 9.060377 39 H 11.128186 12.118761 12.434313 11.817357 10.846469 40 H 9.932333 10.628181 10.461780 9.595076 8.854034 41 H 7.523135 8.303867 8.232587 7.374190 6.518097 42 H 4.096774 5.061641 5.162768 4.228077 2.975629 43 H 4.483115 5.724005 6.202845 5.517185 4.210063 21 22 23 24 25 21 C 0.000000 22 C 1.383466 0.000000 23 C 3.811727 2.442712 0.000000 24 C 3.542649 2.237138 1.401422 0.000000 25 C 4.821895 3.620876 2.555745 1.475635 0.000000 26 C 6.039400 4.746821 3.024410 2.512525 1.403095 27 C 7.240466 6.006689 4.409451 3.784592 2.426136 28 C 7.442607 6.357699 5.226390 4.279508 2.804010 29 C 6.497424 5.571555 4.974443 3.767618 2.425128 30 C 5.130071 4.186105 3.799291 2.488386 1.403436 31 C 8.823122 7.772214 6.630723 5.709591 4.234105 32 H 6.654977 7.863530 9.925536 10.074224 11.417449 33 H 4.708943 5.336661 6.696862 7.282888 8.725351 34 H 3.895995 4.620209 6.278507 6.617059 7.991725 35 H 6.044349 7.095033 9.180146 8.923378 9.959068 36 H 1.083079 2.083027 4.468358 3.872279 4.929594 37 H 4.856629 3.503307 1.078988 2.233824 2.939890 38 H 6.218721 4.858954 2.719701 2.747144 2.165955 39 H 8.171657 6.892285 5.061137 4.657568 3.407323 40 H 6.978433 6.211716 5.917613 4.633780 3.406549 41 H 4.507958 3.802270 4.076518 2.680950 2.149501 42 H 2.715668 3.913382 6.143958 5.937096 7.127435 43 H 2.764046 3.487086 5.248584 5.398539 6.709423 26 27 28 29 30 26 C 0.000000 27 C 1.386941 0.000000 28 C 2.413952 1.402386 0.000000 29 C 2.789695 2.426667 1.402826 0.000000 30 C 2.416525 2.791407 2.414977 1.386559 0.000000 31 C 3.721083 2.453383 1.430096 2.455814 3.723036 32 H 12.546214 13.797418 14.030090 13.035764 11.707484 33 H 9.566869 10.917238 11.488459 10.804287 9.438787 34 H 9.013221 10.295721 10.669328 9.827876 8.478101 35 H 11.222696 12.250248 12.155612 11.003380 9.853623 36 H 6.255056 7.330247 7.328406 6.237612 4.936667 37 H 2.890810 4.222402 5.270952 5.302868 4.314332 38 H 1.082735 2.128143 3.386503 3.872262 3.405827 39 H 2.147007 1.082545 2.156437 3.407266 3.873940 40 H 3.872377 3.407045 2.156494 1.082691 2.146398 41 H 3.394974 3.873128 3.397180 2.143891 1.081746 42 H 8.318178 9.469394 9.595142 8.586771 7.302591 43 H 7.704429 8.955479 9.330593 8.532079 7.210445 31 32 33 34 35 31 C 0.000000 32 H 15.389069 0.000000 33 H 12.904654 4.167215 0.000000 34 H 12.057220 5.303399 3.984069 0.000000 35 H 13.364197 6.300196 7.470331 4.263022 0.000000 36 H 8.646844 6.848851 5.483214 4.532104 5.868666 37 H 6.602476 10.767606 7.313117 7.024349 10.096953 38 H 4.579658 12.537815 9.287501 8.936515 11.511674 39 H 2.673790 14.672911 11.623892 11.113351 13.224007 40 H 2.676870 13.383201 11.436735 10.335539 11.112118 41 H 4.596984 10.975146 9.026057 7.920155 8.982197 42 H 10.917066 4.600427 3.840292 4.561450 6.196798 43 H 10.703588 5.143779 2.763353 4.538705 7.283138 36 37 38 39 40 36 H 0.000000 37 H 5.544771 0.000000 38 H 6.605682 2.227678 0.000000 39 H 8.326879 4.664474 2.449489 0.000000 40 H 6.563329 6.324740 4.954910 4.300818 0.000000 41 H 4.138688 4.799750 4.300266 4.955664 2.474075 42 H 2.695161 7.121869 8.479325 10.391493 8.931375 43 H 3.306729 6.086992 7.653622 9.765664 9.070770 41 42 43 41 H 0.000000 42 H 6.584005 0.000000 43 H 6.719023 1.777261 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078471 0.0579362 0.0547781 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0164013469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.80D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.000785 -0.000621 0.000448 Rot= 1.000000 0.000012 -0.000006 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2167 1868. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1741 200. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177736 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003342 0.000025623 0.000011146 2 9 -0.000015419 -0.000008318 -0.000013322 3 9 -0.000034129 -0.000034309 -0.000030102 4 8 0.000002457 0.000028904 -0.000016110 5 1 -0.000005409 -0.000007434 0.000001902 6 7 0.000002325 0.000007251 -0.000021248 7 7 -0.000007549 -0.000017398 0.000009660 8 7 0.000014940 0.000001739 -0.000019600 9 7 -0.000001399 0.000010473 0.000002145 10 7 -0.000001741 -0.000001967 -0.000004623 11 6 0.000004728 0.000000548 -0.000008005 12 6 -0.000013079 0.000016439 0.000028504 13 6 0.000009005 0.000011608 0.000015993 14 6 -0.000009681 -0.000027294 0.000054685 15 6 -0.000025724 0.000026640 -0.000031733 16 6 0.000005135 -0.000009045 -0.000003480 17 6 0.000018466 0.000028630 0.000017782 18 6 0.000002174 -0.000025233 0.000005162 19 6 -0.000021328 0.000019073 -0.000022115 20 6 0.000070335 0.000003380 0.000068422 21 6 0.000010770 -0.000011377 -0.000033009 22 6 -0.000000880 -0.000027020 0.000000850 23 6 0.000002529 -0.000001487 -0.000012022 24 6 -0.000004139 -0.000007054 0.000011251 25 6 0.000001786 0.000012767 -0.000001015 26 6 -0.000001410 0.000002127 0.000000755 27 6 0.000000271 0.000005333 -0.000001846 28 6 0.000000817 -0.000006112 -0.000015401 29 6 -0.000001719 -0.000003208 0.000010316 30 6 0.000006525 -0.000014491 -0.000006475 31 6 0.000005013 0.000003818 0.000016471 32 1 0.000000933 0.000000178 -0.000006121 33 1 0.000000128 -0.000003541 0.000000251 34 1 -0.000003316 -0.000000161 0.000000691 35 1 -0.000002852 0.000003385 -0.000003643 36 1 0.000001070 0.000005215 0.000001183 37 1 -0.000000840 -0.000005011 0.000000454 38 1 0.000000226 -0.000005340 -0.000002737 39 1 -0.000000181 -0.000002318 0.000004792 40 1 -0.000000168 0.000002552 0.000002889 41 1 0.000000948 0.000001649 -0.000002925 42 1 -0.000005155 0.000003422 -0.000006743 43 1 -0.000007805 -0.000002637 -0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070335 RMS 0.000015918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056718 RMS 0.000007724 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 2 3 4 5 6 7 8 9 10 11 12 DE= -6.17D-08 DEPred=-7.43D-08 R= 8.30D-01 Trust test= 8.30D-01 RLast= 3.19D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00149 0.00281 0.00861 0.01047 0.01077 Eigenvalues --- 0.01191 0.01478 0.01515 0.01590 0.01756 Eigenvalues --- 0.01762 0.01775 0.01977 0.02041 0.02051 Eigenvalues --- 0.02073 0.02114 0.02121 0.02155 0.02157 Eigenvalues --- 0.02182 0.02186 0.02192 0.02200 0.02220 Eigenvalues --- 0.02241 0.02284 0.02300 0.02374 0.02416 Eigenvalues --- 0.02462 0.02494 0.02543 0.03301 0.03983 Eigenvalues --- 0.04710 0.05404 0.05835 0.06538 0.07456 Eigenvalues --- 0.08388 0.08437 0.09553 0.12895 0.13667 Eigenvalues --- 0.15829 0.15923 0.15981 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16019 0.16107 Eigenvalues --- 0.16330 0.17233 0.20533 0.22041 0.22095 Eigenvalues --- 0.22188 0.22989 0.23379 0.23538 0.23706 Eigenvalues --- 0.23920 0.24066 0.24641 0.24959 0.24974 Eigenvalues --- 0.24998 0.25031 0.25285 0.25748 0.25800 Eigenvalues --- 0.26459 0.26852 0.27141 0.32012 0.33723 Eigenvalues --- 0.34342 0.34647 0.34895 0.35157 0.35178 Eigenvalues --- 0.35446 0.35523 0.35535 0.35550 0.35699 Eigenvalues --- 0.35767 0.36032 0.36079 0.36290 0.37263 Eigenvalues --- 0.38901 0.40829 0.40907 0.41465 0.41934 Eigenvalues --- 0.42265 0.43344 0.43470 0.44239 0.45178 Eigenvalues --- 0.45440 0.45913 0.46428 0.46707 0.48053 Eigenvalues --- 0.48496 0.48837 0.50278 0.51064 0.52185 Eigenvalues --- 0.52866 0.53287 0.53908 0.54458 0.55157 Eigenvalues --- 0.59896 0.65609 1.30761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.25369119D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09683 0.19659 -0.18053 -0.25703 0.14414 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043008 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38143 -0.00002 -0.00007 -0.00005 -0.00012 3.38131 R2 3.21113 -0.00001 -0.00001 -0.00003 -0.00004 3.21110 R3 2.56980 0.00002 0.00001 0.00003 0.00004 2.56984 R4 2.60748 -0.00006 -0.00007 -0.00014 -0.00021 2.60726 R5 1.82349 0.00001 0.00002 -0.00002 0.00000 1.82350 R6 2.68694 -0.00002 -0.00006 0.00001 -0.00006 2.68688 R7 2.57731 -0.00001 0.00000 0.00001 0.00001 2.57732 R8 2.49413 0.00002 0.00002 0.00002 0.00004 2.49417 R9 2.57374 -0.00001 -0.00000 -0.00003 -0.00003 2.57371 R10 2.49486 0.00001 -0.00000 0.00001 0.00001 2.49486 R11 2.55630 -0.00002 -0.00002 -0.00002 -0.00004 2.55625 R12 2.73796 0.00001 0.00003 0.00003 0.00005 2.73801 R13 2.53683 0.00001 0.00001 -0.00000 0.00000 2.53684 R14 2.53739 0.00001 0.00001 0.00003 0.00005 2.53743 R15 2.18404 -0.00000 -0.00000 0.00000 -0.00000 2.18404 R16 2.03941 0.00001 0.00003 -0.00002 0.00001 2.03942 R17 2.03739 0.00000 0.00003 -0.00002 0.00001 2.03740 R18 2.94608 0.00001 0.00002 0.00004 0.00006 2.94614 R19 2.05277 0.00000 -0.00002 0.00001 -0.00001 2.05276 R20 2.06225 -0.00000 0.00000 -0.00002 -0.00002 2.06224 R21 2.97788 0.00001 0.00003 0.00009 0.00011 2.97800 R22 2.80132 -0.00002 -0.00007 -0.00005 -0.00012 2.80120 R23 2.64698 -0.00000 0.00000 -0.00002 -0.00002 2.64696 R24 2.63900 -0.00002 0.00000 -0.00002 -0.00001 2.63899 R25 2.61952 -0.00000 -0.00001 -0.00001 -0.00002 2.61950 R26 2.04343 0.00000 0.00002 -0.00002 0.00000 2.04343 R27 2.63699 -0.00002 -0.00003 0.00001 -0.00003 2.63696 R28 2.60368 0.00000 -0.00000 -0.00001 -0.00001 2.60368 R29 2.05291 0.00001 0.00002 -0.00001 0.00001 2.05292 R30 2.57343 0.00003 0.00003 0.00005 0.00008 2.57351 R31 2.61437 0.00001 0.00000 0.00003 0.00003 2.61440 R32 2.04672 0.00001 0.00000 0.00001 0.00002 2.04674 R33 2.64830 0.00000 0.00000 -0.00001 -0.00000 2.64830 R34 2.03899 0.00000 0.00002 -0.00001 0.00001 2.03900 R35 2.78855 -0.00000 -0.00001 0.00000 -0.00001 2.78853 R36 2.65147 0.00000 -0.00000 0.00001 0.00001 2.65147 R37 2.65211 -0.00001 -0.00004 0.00001 -0.00003 2.65208 R38 2.62094 0.00000 0.00003 -0.00001 0.00001 2.62095 R39 2.04607 0.00000 0.00003 -0.00002 0.00001 2.04608 R40 2.65013 -0.00000 -0.00002 0.00000 -0.00001 2.65011 R41 2.04571 0.00000 0.00002 -0.00001 0.00001 2.04572 R42 2.65096 -0.00000 -0.00001 -0.00000 -0.00001 2.65094 R43 2.70249 0.00001 0.00003 0.00000 0.00004 2.70253 R44 2.62022 0.00001 0.00003 -0.00000 0.00003 2.62024 R45 2.04599 0.00000 0.00002 -0.00001 0.00001 2.04599 R46 2.04420 0.00000 0.00003 -0.00002 0.00001 2.04421 A1 1.55065 0.00001 0.00001 0.00002 0.00003 1.55068 A2 1.91642 0.00001 0.00009 -0.00001 0.00008 1.91650 A3 1.79477 -0.00000 0.00001 -0.00004 -0.00002 1.79475 A4 1.79112 0.00001 0.00002 -0.00002 -0.00000 1.79112 A5 1.90795 -0.00000 -0.00000 0.00002 0.00002 1.90797 A6 2.11292 0.00001 0.00003 0.00001 0.00004 2.11296 A7 2.26221 -0.00001 -0.00003 -0.00003 -0.00006 2.26215 A8 1.96955 -0.00000 -0.00000 -0.00001 -0.00001 1.96954 A9 2.00520 -0.00001 -0.00003 0.00003 0.00000 2.00521 A10 2.15336 0.00000 -0.00000 -0.00003 -0.00003 2.15333 A11 2.12460 0.00001 0.00003 -0.00000 0.00003 2.12463 A12 1.92573 0.00000 -0.00001 0.00001 0.00000 1.92573 A13 2.21244 -0.00000 0.00000 -0.00001 -0.00000 2.21244 A14 2.14502 0.00000 0.00000 -0.00000 0.00000 2.14502 A15 1.97368 0.00000 0.00000 -0.00001 -0.00001 1.97368 A16 1.87698 -0.00000 -0.00003 0.00002 -0.00001 1.87697 A17 1.90190 0.00000 -0.00001 -0.00002 -0.00003 1.90187 A18 1.92412 -0.00000 0.00000 -0.00001 -0.00000 1.92412 A19 1.87714 -0.00000 -0.00002 -0.00002 -0.00004 1.87710 A20 1.90948 0.00001 0.00005 0.00005 0.00010 1.90958 A21 1.82927 0.00001 -0.00002 0.00003 0.00001 1.82928 A22 1.95000 -0.00000 -0.00008 0.00007 -0.00001 1.95000 A23 1.94837 0.00001 -0.00013 0.00022 0.00008 1.94845 A24 1.94436 -0.00001 0.00005 -0.00014 -0.00009 1.94426 A25 1.93676 -0.00001 0.00009 -0.00014 -0.00005 1.93671 A26 1.85715 0.00001 0.00009 -0.00003 0.00005 1.85720 A27 2.09721 0.00001 -0.00003 0.00004 0.00001 2.09722 A28 2.12927 -0.00003 0.00001 -0.00011 -0.00010 2.12917 A29 2.05571 0.00002 0.00001 0.00007 0.00008 2.05580 A30 2.08096 -0.00001 0.00001 -0.00003 -0.00002 2.08094 A31 2.13977 0.00001 0.00002 0.00001 0.00003 2.13980 A32 2.06071 0.00000 -0.00003 0.00003 0.00000 2.06071 A33 2.06130 0.00000 0.00002 -0.00001 0.00001 2.06130 A34 2.08660 -0.00001 -0.00001 0.00001 -0.00000 2.08659 A35 2.13390 0.00000 -0.00000 0.00000 -0.00000 2.13390 A36 2.04721 0.00001 0.00001 0.00001 0.00002 2.04723 A37 2.08265 -0.00000 -0.00002 -0.00000 -0.00002 2.08262 A38 2.15133 -0.00000 0.00000 -0.00000 0.00000 2.15134 A39 2.11889 -0.00001 0.00001 0.00001 0.00002 2.11891 A40 2.06066 -0.00000 0.00004 0.00001 0.00005 2.06071 A41 2.09541 0.00002 0.00000 0.00004 0.00004 2.09545 A42 2.12600 -0.00001 -0.00004 -0.00006 -0.00010 2.12591 A43 2.24304 0.00002 -0.00007 0.00015 0.00008 2.24312 A44 2.03831 -0.00001 0.00004 -0.00006 -0.00002 2.03829 A45 2.00178 -0.00001 0.00003 -0.00009 -0.00006 2.00172 A46 1.95723 -0.00000 0.00001 0.00000 0.00001 1.95725 A47 2.19576 0.00000 -0.00007 0.00007 -0.00000 2.19576 A48 2.12927 -0.00000 0.00007 -0.00007 -0.00001 2.12926 A49 1.95103 -0.00000 0.00000 -0.00001 -0.00001 1.95102 A50 2.09813 -0.00000 -0.00002 -0.00001 -0.00003 2.09810 A51 2.23397 0.00000 0.00001 0.00002 0.00003 2.23400 A52 1.99622 -0.00000 -0.00002 -0.00000 -0.00002 1.99619 A53 2.09988 -0.00000 -0.00003 0.00000 -0.00003 2.09985 A54 2.18700 0.00001 0.00005 0.00000 0.00006 2.18706 A55 2.12142 -0.00000 0.00003 -0.00005 -0.00002 2.12141 A56 2.08716 -0.00000 -0.00003 0.00003 0.00000 2.08716 A57 2.07461 0.00000 -0.00001 0.00002 0.00001 2.07462 A58 2.10865 -0.00000 0.00000 -0.00001 -0.00001 2.10864 A59 2.10629 -0.00000 -0.00001 -0.00000 -0.00001 2.10627 A60 2.06821 0.00000 0.00001 0.00001 0.00002 2.06823 A61 2.09198 -0.00000 0.00001 -0.00002 -0.00001 2.09197 A62 2.09929 0.00000 0.00002 0.00000 0.00002 2.09931 A63 2.09192 -0.00000 -0.00003 0.00002 -0.00001 2.09191 A64 2.09053 0.00000 -0.00002 0.00004 0.00002 2.09055 A65 2.09488 0.00000 0.00001 -0.00001 -0.00000 2.09488 A66 2.09778 -0.00000 0.00001 -0.00003 -0.00002 2.09776 A67 2.09337 -0.00000 0.00001 -0.00003 -0.00001 2.09336 A68 2.09117 -0.00000 -0.00003 0.00002 -0.00001 2.09116 A69 2.09865 0.00000 0.00002 0.00001 0.00002 2.09867 A70 2.10724 -0.00000 0.00000 -0.00001 -0.00000 2.10723 A71 2.08015 -0.00000 -0.00002 0.00002 0.00000 2.08015 A72 2.09580 0.00000 0.00002 -0.00002 0.00000 2.09580 A73 3.14033 0.00000 0.00010 -0.00008 0.00003 3.14035 A74 3.14154 -0.00001 0.00004 -0.00013 -0.00009 3.14144 D1 -0.00620 0.00000 -0.00002 0.00007 0.00005 -0.00615 D2 3.08971 0.00000 0.00014 0.00005 0.00019 3.08990 D3 -0.00145 -0.00000 0.00006 -0.00010 -0.00004 -0.00149 D4 3.12905 -0.00000 -0.00002 0.00001 -0.00001 3.12904 D5 -2.81880 0.00000 -0.00002 -0.00003 -0.00005 -2.81884 D6 -0.71084 -0.00001 -0.00002 -0.00014 -0.00016 -0.71100 D7 1.36647 0.00000 -0.00005 0.00001 -0.00004 1.36643 D8 0.00319 -0.00000 -0.00003 -0.00006 -0.00009 0.00310 D9 3.13760 0.00000 0.00002 0.00000 0.00003 3.13762 D10 -0.00348 -0.00000 -0.00004 0.00003 -0.00001 -0.00349 D11 3.13764 0.00000 -0.00002 0.00006 0.00004 3.13769 D12 -0.00075 -0.00000 -0.00011 -0.00003 -0.00014 -0.00089 D13 -3.12830 -0.00000 -0.00001 0.00003 0.00002 -3.12828 D14 -0.00154 0.00000 0.00009 0.00006 0.00015 -0.00139 D15 -3.13608 0.00000 0.00004 -0.00000 0.00003 -3.13605 D16 0.00282 0.00000 0.00010 0.00000 0.00010 0.00292 D17 -3.13833 0.00000 0.00008 -0.00003 0.00005 -3.13828 D18 3.12880 -0.00000 -0.00002 -0.00007 -0.00008 3.12872 D19 -0.01235 -0.00000 -0.00004 -0.00010 -0.00013 -0.01248 D20 1.76713 -0.00000 -0.00010 0.00001 -0.00009 1.76705 D21 -0.36134 0.00000 -0.00008 0.00001 -0.00007 -0.36141 D22 -2.42953 -0.00000 -0.00012 -0.00004 -0.00016 -2.42969 D23 -1.35726 0.00000 0.00003 0.00008 0.00011 -1.35714 D24 2.79746 0.00000 0.00004 0.00009 0.00013 2.79759 D25 0.72926 -0.00000 0.00001 0.00003 0.00004 0.72930 D26 0.01251 -0.00000 -0.00002 -0.00003 -0.00004 0.01247 D27 -3.08540 -0.00000 -0.00017 -0.00001 -0.00017 -3.08557 D28 -0.01396 0.00000 0.00006 -0.00005 0.00001 -0.01395 D29 3.14090 -0.00000 -0.00000 -0.00003 -0.00003 3.14087 D30 1.13301 -0.00001 -0.00017 -0.00017 -0.00034 1.13267 D31 -0.97868 0.00000 -0.00009 -0.00020 -0.00028 -0.97896 D32 -3.04455 0.00000 -0.00029 0.00003 -0.00026 -3.04481 D33 -3.04836 -0.00001 -0.00020 -0.00016 -0.00036 -3.04872 D34 1.12314 -0.00000 -0.00012 -0.00019 -0.00031 1.12283 D35 -0.94274 0.00000 -0.00032 0.00004 -0.00028 -0.94302 D36 -0.96769 -0.00000 -0.00015 -0.00012 -0.00027 -0.96796 D37 -3.07937 0.00000 -0.00007 -0.00015 -0.00022 -3.07959 D38 1.13793 0.00000 -0.00027 0.00008 -0.00019 1.13774 D39 -0.04256 0.00000 -0.00013 0.00023 0.00010 -0.04246 D40 -3.13509 0.00001 -0.00007 0.00027 0.00020 -3.13489 D41 1.99694 0.00000 -0.00017 0.00022 0.00004 1.99698 D42 -1.09559 0.00000 -0.00011 0.00026 0.00014 -1.09545 D43 -2.17318 -0.00001 0.00002 -0.00006 -0.00003 -2.17322 D44 1.01748 -0.00001 0.00009 -0.00002 0.00007 1.01754 D45 0.09422 0.00000 -0.00026 0.00012 -0.00014 0.09408 D46 -3.03621 0.00000 -0.00026 0.00007 -0.00019 -3.03640 D47 -1.93938 -0.00001 -0.00020 0.00003 -0.00017 -1.93955 D48 1.21337 -0.00001 -0.00021 -0.00001 -0.00022 1.21315 D49 2.22587 0.00001 -0.00037 0.00031 -0.00006 2.22581 D50 -0.90456 0.00001 -0.00038 0.00027 -0.00011 -0.90467 D51 -3.11420 0.00000 0.00005 0.00003 0.00008 -3.11411 D52 -0.03718 0.00000 0.00008 0.00016 0.00024 -0.03694 D53 -0.01964 -0.00000 -0.00001 -0.00001 -0.00002 -0.01966 D54 3.05738 0.00000 0.00002 0.00012 0.00013 3.05752 D55 0.06763 0.00000 -0.00013 0.00008 -0.00004 0.06759 D56 -3.12460 -0.00000 -0.00000 -0.00008 -0.00008 -3.12468 D57 -3.02601 0.00000 -0.00007 0.00012 0.00006 -3.02596 D58 0.06494 0.00000 0.00006 -0.00004 0.00002 0.06496 D59 -3.13947 0.00000 -0.00003 0.00003 0.00000 -3.13947 D60 -0.05479 0.00000 -0.00001 0.00002 0.00001 -0.05478 D61 0.06377 0.00000 -0.00006 -0.00009 -0.00015 0.06362 D62 -3.13473 -0.00000 -0.00004 -0.00010 -0.00014 -3.13487 D63 -3.11598 -0.00000 0.00001 0.00000 0.00001 -3.11597 D64 0.09119 -0.00000 0.00010 -0.00011 -0.00000 0.09118 D65 0.08332 0.00000 -0.00001 0.00001 0.00000 0.08333 D66 -2.99270 -0.00000 0.00008 -0.00010 -0.00001 -2.99271 D67 -0.03749 -0.00000 0.00006 -0.00006 -0.00000 -0.03749 D68 3.03573 0.00000 -0.00004 0.00005 0.00001 3.03574 D69 3.05376 -0.00000 0.00004 -0.00009 -0.00005 3.05371 D70 -0.03621 0.00000 -0.00009 0.00008 -0.00001 -0.03622 D71 0.06330 0.00000 -0.00016 -0.00002 -0.00017 0.06312 D72 -3.12819 0.00000 0.00002 -0.00004 -0.00002 -3.12821 D73 -3.08926 0.00000 -0.00015 0.00003 -0.00012 -3.08939 D74 0.00244 0.00000 0.00002 0.00000 0.00003 0.00246 D75 0.00900 0.00000 -0.00008 0.00011 0.00003 0.00902 D76 3.13655 0.00000 -0.00001 0.00009 0.00008 3.13663 D77 -3.12043 0.00000 0.00001 -0.00001 -0.00001 -3.12044 D78 0.00713 0.00000 0.00007 -0.00003 0.00004 0.00717 D79 -3.01909 -0.00000 -0.00010 -0.00032 -0.00042 -3.01951 D80 0.12127 -0.00000 -0.00010 -0.00031 -0.00041 0.12086 D81 0.13731 -0.00000 -0.00017 -0.00030 -0.00047 0.13684 D82 -3.00551 -0.00000 -0.00017 -0.00029 -0.00046 -3.00597 D83 -3.13949 -0.00000 -0.00000 -0.00001 -0.00001 -3.13950 D84 0.01178 -0.00000 -0.00001 -0.00004 -0.00005 0.01173 D85 0.00333 -0.00000 -0.00000 -0.00002 -0.00002 0.00331 D86 -3.12858 -0.00000 -0.00001 -0.00005 -0.00006 -3.12865 D87 3.13860 0.00000 -0.00000 0.00001 0.00001 3.13862 D88 -0.00110 0.00000 0.00000 0.00001 0.00001 -0.00109 D89 -0.00419 0.00000 -0.00000 0.00002 0.00002 -0.00417 D90 3.13929 0.00000 0.00000 0.00002 0.00002 3.13931 D91 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D92 -3.13900 0.00000 0.00001 -0.00000 0.00000 -3.13899 D93 3.13166 0.00000 0.00001 0.00004 0.00005 3.13171 D94 -0.00687 0.00000 0.00001 0.00003 0.00004 -0.00683 D95 -0.00162 0.00000 0.00001 0.00000 0.00001 -0.00161 D96 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D97 3.13693 0.00000 0.00000 0.00001 0.00002 3.13695 D98 -0.00349 0.00000 0.00000 0.00002 0.00002 -0.00347 D99 0.00077 -0.00000 -0.00001 -0.00000 -0.00001 0.00076 D100 -3.14107 -0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D101 3.14119 -0.00000 -0.00001 -0.00000 -0.00001 3.14118 D102 -0.00065 -0.00000 0.00000 -0.00001 -0.00001 -0.00066 D103 0.00217 0.00000 0.00001 -0.00001 -0.00000 0.00216 D104 -3.14133 0.00000 0.00000 -0.00001 -0.00000 -3.14134 D105 -3.13918 -0.00000 -0.00000 -0.00001 -0.00001 -3.13918 D106 0.00051 -0.00000 -0.00000 -0.00000 -0.00001 0.00050 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002365 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-3.529162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106688 5.327879 7.715016 2 9 0 -0.388954 7.452815 1.438952 3 9 0 2.945205 10.188702 4.793052 4 8 0 2.692368 5.919857 5.019682 5 1 0 1.752659 5.733526 4.904088 6 7 0 5.280197 6.050825 1.643957 7 7 0 4.957103 8.116973 2.507324 8 7 0 4.777018 7.165645 3.465159 9 7 0 1.875498 7.711864 8.753094 10 7 0 -0.043704 9.164406 15.981647 11 6 0 5.254467 7.399098 1.439980 12 6 0 4.973584 5.941984 2.923086 13 6 0 4.412433 7.528216 4.819749 14 6 0 2.896435 7.323367 5.120353 15 6 0 1.995542 8.118467 4.100727 16 6 0 1.167955 7.428205 3.205946 17 6 0 0.408333 8.145924 2.295257 18 6 0 0.388097 9.541090 2.277852 19 6 0 1.236843 10.196193 3.143194 20 6 0 2.031129 9.511696 4.012210 21 6 0 2.549931 7.830717 6.469366 22 6 0 2.177821 7.111475 7.591084 23 6 0 1.677596 5.492948 9.350878 24 6 0 1.606489 6.838325 9.736732 25 6 0 1.254390 7.321186 11.085936 26 6 0 1.110131 6.438561 12.167069 27 6 0 0.776344 6.908729 13.428478 28 6 0 0.579841 8.282238 13.632256 29 6 0 0.724052 9.173530 12.558616 30 6 0 1.058965 8.694129 11.301399 31 6 0 0.235044 8.770871 14.931325 32 1 0 5.465330 7.859523 0.486958 33 1 0 4.882820 5.029101 3.489485 34 1 0 1.138015 6.348509 3.154500 35 1 0 -0.326113 10.054946 1.640647 36 1 0 2.577995 8.904385 6.609111 37 1 0 1.487362 4.618190 9.953238 38 1 0 1.265862 5.375051 12.036609 39 1 0 0.669615 6.220260 14.257051 40 1 0 0.572946 10.234100 12.715409 41 1 0 1.170983 9.379431 10.471942 42 1 0 4.687194 8.569034 4.965324 43 1 0 4.973492 6.904031 5.517258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080435 0.000000 3 F 5.733113 5.463669 0.000000 4 O 2.821043 4.966501 4.282327 0.000000 5 H 2.862028 4.421496 4.613360 0.964953 0.000000 6 N 6.888509 5.843533 5.700089 4.255529 4.813798 7 N 6.559265 5.492072 3.682981 4.033397 4.657656 8 N 5.345028 5.556551 3.775939 2.883452 3.642558 9 N 2.610448 7.661039 4.791757 4.221011 4.329406 10 N 9.363777 14.647141 11.626153 11.754908 11.734998 11 C 7.319463 5.643677 4.935350 4.644004 5.199696 12 C 5.617723 5.765595 5.064160 3.098412 3.787107 13 C 4.305869 5.872716 3.038365 2.363348 3.209739 14 C 3.367187 4.935914 2.884380 1.421837 1.970429 15 C 4.567583 3.635101 2.380556 2.482726 2.528304 16 C 5.062045 2.355173 3.646624 2.808663 2.469312 17 C 6.340314 1.359899 4.104588 4.194601 3.799063 18 C 7.089954 2.380851 3.644782 5.093193 4.822518 19 C 6.734884 3.615769 2.374992 4.891504 4.825164 20 C 5.587558 4.088698 1.379705 3.788607 3.891987 21 C 2.830601 5.838230 2.919994 2.402761 2.735681 22 C 1.789310 6.674846 4.229325 2.880420 3.049500 23 C 1.699239 8.408941 6.665637 4.468923 4.453926 24 C 2.572738 8.556433 6.120226 4.926792 4.959475 25 C 4.007841 9.786839 7.119122 6.389910 6.401889 26 C 4.695479 10.879727 8.473912 7.338778 7.325354 27 C 6.075570 12.058303 9.488560 8.680833 8.660226 28 C 6.787727 12.259819 9.346715 9.177148 9.168007 29 C 6.337285 11.306926 8.140521 8.443707 8.454790 30 C 5.029066 10.045158 6.939037 7.058651 7.083218 31 C 8.211722 13.570954 10.589609 10.602235 10.586506 32 H 8.362685 5.945111 5.506228 5.656607 6.149375 33 H 5.064710 6.153916 5.663490 2.816564 3.506454 34 H 4.772664 2.548378 4.549491 2.465493 1.953727 35 H 8.072276 2.610693 4.545005 6.134172 5.800518 36 H 3.773135 6.135176 2.254415 3.383308 3.693593 37 H 2.428346 9.167810 7.731975 5.242743 5.177671 38 H 4.402884 10.925469 8.857797 7.181156 7.158096 39 H 6.757200 12.920659 10.511619 9.461013 9.428034 40 H 7.171283 11.654153 8.270032 9.073525 9.091954 41 H 4.989114 9.366972 6.004380 6.634034 6.680716 42 H 4.972414 6.280806 2.384853 3.316689 4.081097 43 H 3.941187 6.759407 3.927784 2.533715 3.481354 6 7 8 9 10 6 N 0.000000 7 N 2.262468 0.000000 8 N 2.193807 1.361949 0.000000 9 N 8.055486 6.976392 6.056355 0.000000 10 N 15.607936 14.410502 13.560858 7.618740 0.000000 11 C 1.363859 1.320225 2.093755 8.062066 15.577132 12 C 1.319858 2.214432 1.352712 6.835175 14.355599 13 C 3.608511 2.447573 1.448894 4.684119 12.129396 14 C 4.403068 3.421123 2.510206 3.793422 11.401823 15 C 4.593454 3.363002 3.008061 4.671644 12.099949 16 C 4.609503 3.914093 3.627874 5.599280 12.949944 17 C 5.343097 4.553803 4.627637 6.636614 13.731676 18 C 6.042881 4.791304 5.129822 6.891095 13.715770 19 C 5.981680 4.309040 4.671266 6.168529 12.943348 20 C 5.304969 3.573690 3.652825 5.073421 12.152900 21 C 5.822966 4.644803 3.798354 2.384198 9.949330 22 C 6.791025 5.880480 4.876681 1.342436 8.919151 23 C 8.525643 8.029627 6.859010 2.306534 7.772360 24 C 8.922403 8.070062 7.035056 1.342751 6.865330 25 C 10.342722 9.377417 8.396984 2.445518 5.389851 26 C 11.325885 10.532186 9.470900 3.723213 4.828310 27 C 12.644984 11.756284 10.739605 4.869536 3.504174 28 C 13.068736 11.956247 11.055900 5.080381 2.585859 29 C 12.232723 10.957350 10.156234 4.236071 3.508087 30 C 10.866096 9.636615 8.807204 2.850514 4.831331 31 C 14.470880 13.307188 12.437011 6.479439 1.155745 32 H 2.155066 2.099155 3.134473 9.013196 16.496592 33 H 2.146579 3.241159 2.139300 6.629237 14.050819 34 H 4.419052 4.258137 3.742534 5.809206 13.185653 35 H 6.889392 5.693791 6.141568 7.805385 14.371399 36 H 6.332255 4.806749 4.212286 2.551915 9.735777 37 H 9.245658 8.928731 7.707563 3.340930 7.704152 38 H 11.161486 10.580675 9.434204 4.076006 5.624722 39 H 13.430425 12.650540 11.585743 5.828600 3.485835 40 H 12.737152 11.309645 10.613989 4.874244 3.491821 41 H 10.290703 8.908628 8.185313 2.496309 5.646109 42 H 4.210049 2.513758 2.056226 4.794536 12.003967 43 H 3.978001 3.245181 2.078017 4.552010 11.823070 11 12 13 14 15 11 C 0.000000 12 C 2.098018 0.000000 13 C 3.485475 2.535420 0.000000 14 C 4.371636 3.324267 1.559031 0.000000 15 C 4.268216 3.872035 2.589740 1.575890 0.000000 16 C 4.451861 4.095324 3.625052 2.581392 1.400712 17 C 4.977375 5.108134 4.773619 3.853364 2.404102 18 C 5.382539 5.864860 5.167996 4.392022 2.816133 19 C 5.183241 5.666567 4.473624 3.862192 2.410278 20 C 4.633503 4.752587 3.202643 2.601061 1.396492 21 C 5.726739 4.692282 2.506323 1.482331 2.449612 22 C 6.883644 5.565448 3.584335 2.581824 3.637286 23 C 8.888742 7.237520 5.670342 4.767950 5.878650 24 C 9.080656 7.652877 5.703156 4.817695 5.792640 25 C 10.442757 9.075612 7.020057 6.187447 7.069520 26 C 11.539870 10.031156 8.128693 7.323249 8.286852 27 C 12.806957 11.354061 9.365635 8.584384 9.484558 28 C 13.087539 11.809661 9.639377 8.873474 9.637483 29 C 12.136612 11.015665 8.729334 7.966813 8.617757 30 C 10.794765 9.648559 7.390324 6.592467 7.284109 31 C 14.460041 13.215680 11.010847 10.268079 10.992126 32 H 1.079214 3.139026 4.471178 5.324944 5.016553 33 H 3.155231 1.078147 2.869920 3.445158 4.272491 34 H 4.581320 3.863988 3.858312 2.811933 2.182532 35 H 6.183581 6.829927 6.240584 5.473088 3.897695 36 H 6.012430 5.301081 2.908749 2.194863 2.692380 37 H 9.715972 7.957966 6.586122 5.714915 6.838280 38 H 11.501926 9.855198 8.162114 7.368128 8.428345 39 H 13.663376 12.126845 10.236313 9.468624 10.416918 40 H 12.533523 11.561898 9.187215 8.459069 8.984010 41 H 10.108062 9.124750 6.773572 5.986993 6.546931 42 H 3.757473 3.339784 1.086273 2.186901 2.862784 43 H 4.116824 2.766816 1.091289 2.155817 3.514200 16 17 18 19 20 16 C 0.000000 17 C 1.386182 0.000000 18 C 2.435943 1.395421 0.000000 19 C 2.769556 2.368339 1.377806 0.000000 20 C 2.395009 2.728869 2.389229 1.361842 0.000000 21 C 3.566761 4.702020 5.016741 4.287551 3.021997 22 C 4.511051 5.678640 6.110366 5.494055 4.311719 23 C 6.462596 7.644024 8.250936 7.800648 6.691540 24 C 6.572019 7.649899 8.026475 7.408553 6.332250 25 C 7.881191 8.869727 9.124735 8.447078 7.445755 26 C 9.015790 10.042923 10.389592 9.775795 8.763226 27 C 10.243211 11.207796 11.463704 10.807707 9.849672 28 C 10.477747 11.339116 11.425583 10.682476 9.806278 29 C 9.524476 10.319506 10.292817 9.484670 8.652391 30 C 8.194560 9.046240 9.088004 8.297237 7.399041 31 C 11.838817 12.652700 12.677817 11.916173 11.090619 32 H 5.103564 5.378214 5.640325 5.513231 5.191417 33 H 4.431289 5.582275 6.482950 6.333396 5.338450 34 H 1.081335 2.121659 3.394622 3.848970 3.396921 35 H 3.403259 2.147625 1.086359 2.172656 3.387628 36 H 3.968483 4.887948 4.894982 3.934468 2.722460 37 H 7.316021 8.500230 9.184491 8.806451 7.716081 38 H 9.066733 10.164008 10.647051 10.116180 9.060268 39 H 11.128091 12.118621 12.434161 11.817259 10.846384 40 H 9.932622 10.628601 10.462171 9.595285 8.854030 41 H 7.523430 8.304298 8.232992 7.374414 6.518089 42 H 4.096578 5.061317 5.162328 4.227614 2.975184 43 H 4.483195 5.724008 6.202716 5.516979 4.209820 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 3.811725 2.442689 0.000000 24 C 3.542683 2.237149 1.401420 0.000000 25 C 4.821905 3.620870 2.555774 1.475629 0.000000 26 C 6.039449 4.746832 3.024422 2.512513 1.403099 27 C 7.240505 6.006698 4.409479 3.784585 2.426139 28 C 7.442588 6.357672 5.226414 4.279486 2.803994 29 C 6.497380 5.571525 4.974486 3.767613 2.425124 30 C 5.130010 4.186057 3.799315 2.488368 1.403420 31 C 8.823114 7.772202 6.630771 5.709588 4.234108 32 H 6.655042 7.863580 9.925557 10.074314 11.417537 33 H 4.708621 5.336330 6.696607 7.282563 8.724977 34 H 3.895996 4.620237 6.278395 6.617036 7.991704 35 H 6.044449 7.095168 9.180106 8.923463 9.959163 36 H 1.083087 2.083011 4.468322 3.872265 4.929545 37 H 4.856619 3.503281 1.078995 2.233845 2.939978 38 H 6.218789 4.858965 2.719665 2.747114 2.165953 39 H 8.171732 6.892320 5.061180 4.657577 3.407340 40 H 6.978379 6.211693 5.917672 4.633791 3.406555 41 H 4.507841 3.802196 4.076541 2.680936 2.149493 42 H 2.715722 3.913572 6.144353 5.937376 7.127633 43 H 2.763857 3.487056 5.248879 5.398610 6.709390 26 27 28 29 30 26 C 0.000000 27 C 1.386948 0.000000 28 C 2.413945 1.402379 0.000000 29 C 2.789700 2.426668 1.402819 0.000000 30 C 2.416524 2.791414 2.414975 1.386574 0.000000 31 C 3.721097 2.453391 1.430115 2.455812 3.723050 32 H 12.546389 13.797591 14.030165 13.035768 11.707466 33 H 9.566620 10.916947 11.488008 10.803739 9.438236 34 H 9.013062 10.295595 10.669313 9.827997 8.478216 35 H 11.222594 12.250186 12.155737 11.003717 9.853954 36 H 6.255062 7.330235 7.328318 6.237479 4.936520 37 H 2.890865 4.222488 5.271055 5.302996 4.314434 38 H 1.082740 2.128167 3.386511 3.872273 3.405821 39 H 2.147029 1.082550 2.156428 3.407264 3.873951 40 H 3.872385 3.407042 2.156483 1.082694 2.146428 41 H 3.394978 3.873140 3.397185 2.143910 1.081752 42 H 8.318619 9.469759 9.595223 8.586617 7.302434 43 H 7.704687 8.955639 9.330424 8.531652 7.210011 31 32 33 34 35 31 C 0.000000 32 H 15.389158 0.000000 33 H 12.904200 4.167226 0.000000 34 H 12.057231 5.303262 3.984547 0.000000 35 H 13.364351 6.300135 7.470630 4.262992 0.000000 36 H 8.646762 6.849029 5.482893 4.532150 5.868839 37 H 6.602607 10.767587 7.312871 7.024165 10.096841 38 H 4.579690 12.538045 9.287379 8.936209 11.511379 39 H 2.673782 14.673156 11.623702 11.113168 13.223840 40 H 2.676846 13.383163 11.436114 10.335769 11.112640 41 H 4.597002 10.975037 9.025398 7.920387 8.982727 42 H 10.917122 4.600507 3.840248 4.561412 6.196343 43 H 10.703394 5.143810 2.763232 4.538955 7.283008 36 37 38 39 40 36 H 0.000000 37 H 5.544739 0.000000 38 H 6.605727 2.227630 0.000000 39 H 8.326910 4.664563 2.449541 0.000000 40 H 6.563173 6.324887 4.954923 4.300804 0.000000 41 H 4.138455 4.799851 4.300261 4.955681 2.474117 42 H 2.695035 7.122316 8.479983 10.392010 8.931030 43 H 3.306352 6.087372 7.654165 9.766006 9.070146 41 42 43 41 H 0.000000 42 H 6.583564 0.000000 43 H 6.718301 1.777311 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078451 0.0579358 0.0547785 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0190309119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.80D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.chk" B after Tr= 0.000273 -0.000187 0.000092 Rot= 1.000000 0.000003 -0.000002 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1726 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2692 2010. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177739 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005257 0.000005568 -0.000002338 2 9 -0.000007550 -0.000001672 -0.000003601 3 9 -0.000003343 -0.000003178 0.000000098 4 8 -0.000000474 0.000013241 -0.000007391 5 1 -0.000002784 -0.000000809 0.000001994 6 7 0.000004315 0.000012002 0.000000254 7 7 0.000013709 -0.000007147 0.000007627 8 7 -0.000010201 0.000004536 0.000004812 9 7 -0.000004335 0.000001202 0.000008337 10 7 0.000001491 -0.000002341 -0.000003174 11 6 -0.000011338 -0.000005512 -0.000017269 12 6 0.000001576 0.000000429 0.000006898 13 6 0.000001486 0.000001638 -0.000005349 14 6 -0.000002884 -0.000022393 0.000015425 15 6 -0.000006548 0.000020473 -0.000013490 16 6 -0.000001642 -0.000012160 0.000004408 17 6 0.000009368 0.000013543 0.000007855 18 6 -0.000002303 -0.000010912 0.000000415 19 6 -0.000005240 0.000008290 -0.000004788 20 6 0.000011524 -0.000010455 0.000009293 21 6 0.000002416 0.000006421 -0.000001753 22 6 -0.000002972 -0.000010616 -0.000008566 23 6 -0.000001652 -0.000003589 0.000005287 24 6 0.000002631 0.000003558 -0.000007142 25 6 0.000001051 -0.000002453 -0.000000701 26 6 -0.000003186 0.000002938 0.000005753 27 6 0.000002902 -0.000003816 -0.000006629 28 6 -0.000000586 0.000002484 0.000001540 29 6 0.000001385 -0.000005263 -0.000000593 30 6 0.000001767 0.000003674 0.000003117 31 6 0.000001193 0.000000048 0.000003632 32 1 -0.000000260 0.000001230 -0.000000986 33 1 0.000000088 -0.000000122 -0.000003358 34 1 0.000001868 0.000001002 -0.000000865 35 1 0.000000834 0.000003449 -0.000000950 36 1 0.000000849 0.000000386 0.000000158 37 1 0.000000897 0.000000148 -0.000000042 38 1 0.000000021 -0.000001805 0.000000245 39 1 0.000000452 -0.000001775 0.000000969 40 1 0.000000828 0.000000712 0.000000356 41 1 0.000000643 -0.000000829 0.000000743 42 1 -0.000001074 0.000000550 -0.000000359 43 1 -0.000000178 -0.000000676 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022393 RMS 0.000006059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011031 RMS 0.000002824 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.08D-08 DEPred=-3.53D-08 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.56D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00166 0.00298 0.00863 0.00908 0.01079 Eigenvalues --- 0.01163 0.01477 0.01523 0.01621 0.01756 Eigenvalues --- 0.01767 0.01802 0.01984 0.02044 0.02051 Eigenvalues --- 0.02083 0.02114 0.02121 0.02155 0.02157 Eigenvalues --- 0.02184 0.02187 0.02192 0.02215 0.02235 Eigenvalues --- 0.02271 0.02301 0.02305 0.02388 0.02451 Eigenvalues --- 0.02468 0.02498 0.02792 0.03382 0.04079 Eigenvalues --- 0.04716 0.05406 0.05921 0.06561 0.07553 Eigenvalues --- 0.08153 0.08444 0.09543 0.12910 0.13695 Eigenvalues --- 0.15781 0.15882 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16015 0.16203 Eigenvalues --- 0.16335 0.17116 0.19915 0.21370 0.22048 Eigenvalues --- 0.22122 0.22966 0.23391 0.23537 0.23703 Eigenvalues --- 0.23898 0.24141 0.24705 0.24938 0.24989 Eigenvalues --- 0.24996 0.25027 0.25286 0.25721 0.25793 Eigenvalues --- 0.26570 0.26954 0.27549 0.32725 0.33804 Eigenvalues --- 0.34319 0.34616 0.34867 0.35145 0.35179 Eigenvalues --- 0.35444 0.35503 0.35528 0.35547 0.35703 Eigenvalues --- 0.35783 0.36039 0.36081 0.36282 0.36953 Eigenvalues --- 0.38635 0.40406 0.41203 0.41451 0.41860 Eigenvalues --- 0.42253 0.43382 0.43502 0.44428 0.45191 Eigenvalues --- 0.45486 0.46070 0.46434 0.46672 0.47796 Eigenvalues --- 0.48808 0.48840 0.49704 0.51064 0.51725 Eigenvalues --- 0.52573 0.53190 0.53956 0.54382 0.55007 Eigenvalues --- 0.59939 0.65127 1.30765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.98008633D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17875 0.14543 -0.34063 -0.09956 0.11600 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020038 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38131 -0.00000 -0.00005 0.00000 -0.00005 3.38126 R2 3.21110 0.00000 -0.00002 0.00002 -0.00000 3.21110 R3 2.56984 0.00001 0.00002 0.00001 0.00003 2.56986 R4 2.60726 -0.00000 -0.00011 0.00007 -0.00004 2.60722 R5 1.82350 0.00000 0.00000 0.00000 0.00001 1.82350 R6 2.68688 -0.00001 -0.00002 -0.00002 -0.00004 2.68684 R7 2.57732 -0.00001 0.00001 -0.00002 -0.00001 2.57731 R8 2.49417 0.00001 0.00002 -0.00000 0.00002 2.49419 R9 2.57371 0.00000 -0.00001 0.00000 -0.00001 2.57370 R10 2.49486 0.00000 -0.00000 0.00001 0.00001 2.49487 R11 2.55625 -0.00000 -0.00002 0.00001 -0.00001 2.55625 R12 2.73801 -0.00000 0.00003 -0.00002 0.00001 2.73802 R13 2.53684 0.00001 -0.00000 0.00002 0.00002 2.53685 R14 2.53743 -0.00000 0.00003 -0.00003 -0.00000 2.53743 R15 2.18404 -0.00000 0.00000 -0.00000 -0.00000 2.18404 R16 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R17 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 R18 2.94614 0.00000 0.00004 -0.00000 0.00003 2.94617 R19 2.05276 0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.06224 0.00000 -0.00001 0.00001 -0.00000 2.06224 R21 2.97800 0.00000 0.00005 -0.00001 0.00004 2.97804 R22 2.80120 -0.00000 -0.00005 0.00002 -0.00003 2.80117 R23 2.64696 -0.00000 -0.00001 0.00001 -0.00001 2.64696 R24 2.63899 -0.00001 0.00000 -0.00002 -0.00002 2.63896 R25 2.61950 0.00000 -0.00001 0.00000 -0.00000 2.61950 R26 2.04343 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R27 2.63696 -0.00000 -0.00001 -0.00001 -0.00002 2.63694 R28 2.60368 0.00000 -0.00001 0.00001 0.00001 2.60368 R29 2.05292 0.00000 0.00000 0.00000 0.00001 2.05293 R30 2.57351 0.00001 0.00004 -0.00000 0.00003 2.57354 R31 2.61440 0.00000 0.00002 -0.00002 0.00000 2.61441 R32 2.04674 0.00000 0.00001 -0.00000 0.00000 2.04674 R33 2.64830 0.00000 -0.00001 0.00001 0.00001 2.64830 R34 2.03900 -0.00000 0.00000 -0.00000 0.00000 2.03901 R35 2.78853 0.00000 -0.00001 0.00001 0.00001 2.78854 R36 2.65147 0.00000 0.00000 0.00000 0.00000 2.65148 R37 2.65208 0.00000 -0.00001 0.00001 -0.00000 2.65208 R38 2.62095 -0.00001 0.00001 -0.00001 -0.00001 2.62095 R39 2.04608 0.00000 0.00000 0.00000 0.00000 2.04609 R40 2.65011 0.00000 -0.00001 0.00001 -0.00000 2.65011 R41 2.04572 0.00000 0.00000 0.00000 0.00000 2.04573 R42 2.65094 -0.00000 -0.00001 0.00000 -0.00001 2.65094 R43 2.70253 -0.00000 0.00002 -0.00001 0.00001 2.70253 R44 2.62024 -0.00000 0.00001 -0.00001 0.00000 2.62025 R45 2.04599 0.00000 -0.00000 0.00000 0.00000 2.04600 R46 2.04421 -0.00000 0.00000 -0.00000 0.00000 2.04422 A1 1.55068 0.00000 0.00002 -0.00001 0.00001 1.55069 A2 1.91650 0.00000 0.00002 0.00000 0.00002 1.91652 A3 1.79475 0.00001 -0.00001 0.00002 0.00001 1.79475 A4 1.79112 0.00001 -0.00001 0.00003 0.00002 1.79114 A5 1.90797 -0.00001 0.00002 -0.00003 -0.00001 1.90796 A6 2.11296 0.00000 0.00001 0.00000 0.00001 2.11296 A7 2.26215 0.00001 -0.00003 0.00003 0.00000 2.26215 A8 1.96954 0.00000 -0.00000 -0.00000 -0.00001 1.96953 A9 2.00521 -0.00001 0.00001 -0.00003 -0.00002 2.00519 A10 2.15333 0.00000 -0.00002 0.00002 0.00001 2.15333 A11 2.12463 0.00000 0.00001 0.00001 0.00001 2.12464 A12 1.92573 -0.00000 -0.00001 0.00001 0.00000 1.92573 A13 2.21244 -0.00000 0.00001 -0.00002 -0.00002 2.21242 A14 2.14502 0.00000 -0.00000 0.00002 0.00001 2.14503 A15 1.97368 0.00000 -0.00000 0.00001 0.00001 1.97369 A16 1.87697 -0.00000 -0.00002 -0.00000 -0.00002 1.87695 A17 1.90187 0.00000 -0.00000 0.00001 0.00001 1.90188 A18 1.92412 -0.00000 -0.00002 0.00000 -0.00002 1.92410 A19 1.87710 -0.00000 0.00000 -0.00001 -0.00001 1.87710 A20 1.90958 0.00000 0.00004 -0.00002 0.00003 1.90961 A21 1.82928 0.00000 -0.00001 0.00003 0.00002 1.82930 A22 1.95000 -0.00000 -0.00002 0.00000 -0.00002 1.94998 A23 1.94845 0.00000 0.00007 -0.00004 0.00003 1.94848 A24 1.94426 -0.00000 -0.00006 0.00000 -0.00005 1.94421 A25 1.93671 -0.00000 -0.00004 0.00003 -0.00002 1.93670 A26 1.85720 0.00000 0.00006 -0.00003 0.00003 1.85723 A27 2.09722 -0.00001 -0.00001 -0.00002 -0.00002 2.09720 A28 2.12917 -0.00000 -0.00004 0.00001 -0.00002 2.12914 A29 2.05580 0.00001 0.00004 0.00000 0.00005 2.05584 A30 2.08094 -0.00001 -0.00000 -0.00003 -0.00003 2.08090 A31 2.13980 0.00000 -0.00001 0.00002 0.00001 2.13981 A32 2.06071 0.00000 0.00002 0.00001 0.00003 2.06074 A33 2.06130 0.00000 0.00001 -0.00000 0.00000 2.06131 A34 2.08659 -0.00000 0.00000 -0.00002 -0.00002 2.08657 A35 2.13390 0.00000 -0.00000 0.00002 0.00002 2.13392 A36 2.04723 0.00000 0.00000 0.00001 0.00002 2.04725 A37 2.08262 0.00000 -0.00001 0.00001 0.00000 2.08263 A38 2.15134 -0.00000 0.00001 -0.00002 -0.00002 2.15132 A39 2.11891 -0.00000 0.00003 -0.00005 -0.00002 2.11889 A40 2.06071 -0.00000 0.00004 -0.00003 0.00001 2.06072 A41 2.09545 0.00000 0.00002 -0.00001 0.00001 2.09547 A42 2.12591 -0.00000 -0.00006 0.00004 -0.00002 2.12588 A43 2.24312 0.00000 0.00007 -0.00008 -0.00001 2.24311 A44 2.03829 -0.00000 -0.00002 0.00003 0.00001 2.03830 A45 2.00172 -0.00000 -0.00005 0.00005 0.00000 2.00173 A46 1.95725 -0.00000 0.00000 0.00000 0.00000 1.95725 A47 2.19576 0.00000 0.00002 -0.00002 -0.00001 2.19575 A48 2.12926 -0.00000 -0.00002 0.00002 -0.00000 2.12926 A49 1.95102 -0.00000 -0.00000 -0.00000 -0.00001 1.95102 A50 2.09810 0.00000 -0.00001 0.00001 0.00000 2.09810 A51 2.23400 0.00000 0.00002 -0.00001 0.00001 2.23401 A52 1.99619 0.00000 -0.00001 0.00001 -0.00000 1.99619 A53 2.09985 0.00000 -0.00002 0.00001 -0.00000 2.09985 A54 2.18706 -0.00000 0.00002 -0.00002 0.00001 2.18706 A55 2.12141 0.00000 -0.00001 0.00002 0.00000 2.12141 A56 2.08716 0.00000 0.00000 -0.00000 0.00000 2.08716 A57 2.07462 -0.00000 0.00001 -0.00001 -0.00000 2.07462 A58 2.10864 0.00000 -0.00001 0.00001 0.00000 2.10864 A59 2.10627 0.00000 -0.00001 0.00001 -0.00000 2.10627 A60 2.06823 -0.00000 0.00001 -0.00002 -0.00000 2.06823 A61 2.09197 0.00000 -0.00001 0.00001 -0.00000 2.09196 A62 2.09931 -0.00000 0.00001 -0.00000 0.00000 2.09931 A63 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A64 2.09055 -0.00000 0.00002 -0.00001 0.00000 2.09055 A65 2.09488 0.00000 -0.00000 0.00001 0.00000 2.09488 A66 2.09776 0.00000 -0.00001 0.00001 -0.00000 2.09776 A67 2.09336 0.00000 -0.00001 0.00001 0.00000 2.09336 A68 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09115 A69 2.09867 -0.00000 0.00001 -0.00001 0.00000 2.09867 A70 2.10723 -0.00000 -0.00000 0.00000 -0.00000 2.10723 A71 2.08015 -0.00000 0.00000 -0.00000 0.00000 2.08015 A72 2.09580 0.00000 -0.00000 0.00000 0.00000 2.09580 A73 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14144 -0.00000 0.00005 -0.00004 0.00001 3.14146 D1 -0.00615 0.00000 0.00003 -0.00000 0.00002 -0.00613 D2 3.08990 -0.00000 0.00007 -0.00007 0.00000 3.08990 D3 -0.00149 -0.00000 -0.00002 0.00000 -0.00002 -0.00151 D4 3.12904 0.00000 -0.00001 0.00002 0.00001 3.12904 D5 -2.81884 0.00000 -0.00014 -0.00013 -0.00028 -2.81912 D6 -0.71100 -0.00000 -0.00023 -0.00011 -0.00034 -0.71134 D7 1.36643 -0.00000 -0.00012 -0.00017 -0.00029 1.36614 D8 0.00310 0.00001 0.00001 0.00012 0.00013 0.00323 D9 3.13762 -0.00000 -0.00001 -0.00001 -0.00003 3.13760 D10 -0.00349 -0.00000 0.00001 -0.00005 -0.00004 -0.00353 D11 3.13769 -0.00000 -0.00000 -0.00004 -0.00005 3.13764 D12 -0.00089 0.00001 0.00003 0.00009 0.00013 -0.00077 D13 -3.12828 0.00000 0.00007 0.00004 0.00011 -3.12817 D14 -0.00139 -0.00001 -0.00003 -0.00013 -0.00016 -0.00155 D15 -3.13605 -0.00000 -0.00000 -0.00001 -0.00001 -3.13605 D16 0.00292 -0.00000 -0.00003 -0.00003 -0.00006 0.00287 D17 -3.13828 -0.00000 -0.00002 -0.00003 -0.00005 -3.13833 D18 3.12872 -0.00000 -0.00007 0.00003 -0.00004 3.12868 D19 -0.01248 -0.00000 -0.00006 0.00003 -0.00003 -0.01251 D20 1.76705 -0.00000 0.00002 0.00003 0.00005 1.76709 D21 -0.36141 0.00000 0.00006 0.00002 0.00007 -0.36133 D22 -2.42969 0.00000 0.00002 0.00003 0.00005 -2.42964 D23 -1.35714 -0.00000 0.00007 -0.00004 0.00003 -1.35712 D24 2.79759 -0.00000 0.00010 -0.00005 0.00006 2.79764 D25 0.72930 -0.00000 0.00006 -0.00004 0.00003 0.72933 D26 0.01247 -0.00000 -0.00002 -0.00000 -0.00002 0.01245 D27 -3.08557 0.00000 -0.00006 0.00006 0.00000 -3.08557 D28 -0.01395 0.00000 0.00000 0.00001 0.00001 -0.01394 D29 3.14087 0.00000 -0.00002 0.00001 -0.00000 3.14086 D30 1.13267 -0.00000 0.00010 0.00002 0.00012 1.13279 D31 -0.97896 0.00000 0.00016 -0.00001 0.00015 -0.97881 D32 -3.04481 0.00000 0.00016 0.00000 0.00016 -3.04465 D33 -3.04872 -0.00000 0.00006 0.00003 0.00009 -3.04863 D34 1.12283 0.00000 0.00012 0.00000 0.00012 1.12296 D35 -0.94302 0.00000 0.00012 0.00001 0.00013 -0.94289 D36 -0.96796 -0.00000 0.00011 0.00000 0.00011 -0.96785 D37 -3.07959 0.00000 0.00017 -0.00002 0.00014 -3.07945 D38 1.13774 0.00000 0.00016 -0.00001 0.00015 1.13789 D39 -0.04246 0.00000 0.00006 -0.00004 0.00002 -0.04244 D40 -3.13489 0.00000 0.00009 -0.00004 0.00005 -3.13484 D41 1.99698 0.00000 0.00001 -0.00000 0.00000 1.99698 D42 -1.09545 0.00000 0.00003 0.00001 0.00004 -1.09541 D43 -2.17322 -0.00000 -0.00005 0.00002 -0.00003 -2.17324 D44 1.01754 -0.00000 -0.00002 0.00003 0.00001 1.01755 D45 0.09408 0.00000 0.00012 -0.00002 0.00010 0.09418 D46 -3.03640 0.00000 0.00003 0.00007 0.00010 -3.03630 D47 -1.93955 -0.00000 0.00011 -0.00005 0.00006 -1.93949 D48 1.21315 -0.00000 0.00002 0.00004 0.00006 1.21321 D49 2.22581 0.00000 0.00017 -0.00006 0.00011 2.22593 D50 -0.90467 0.00000 0.00008 0.00003 0.00011 -0.90455 D51 -3.11411 0.00000 0.00003 0.00001 0.00004 -3.11407 D52 -0.03694 -0.00000 0.00014 -0.00009 0.00005 -0.03689 D53 -0.01966 0.00000 0.00000 0.00001 0.00001 -0.01965 D54 3.05752 -0.00000 0.00011 -0.00010 0.00001 3.05753 D55 0.06759 -0.00000 -0.00003 -0.00006 -0.00009 0.06750 D56 -3.12468 -0.00000 -0.00004 -0.00002 -0.00006 -3.12475 D57 -3.02596 -0.00000 -0.00000 -0.00005 -0.00005 -3.02601 D58 0.06496 -0.00000 -0.00002 -0.00002 -0.00003 0.06493 D59 -3.13947 0.00000 -0.00003 0.00008 0.00005 -3.13942 D60 -0.05478 0.00000 0.00001 0.00001 0.00002 -0.05476 D61 0.06362 0.00000 -0.00013 0.00018 0.00004 0.06366 D62 -3.13487 0.00000 -0.00009 0.00010 0.00002 -3.13486 D63 -3.11597 -0.00000 0.00002 -0.00008 -0.00006 -3.11603 D64 0.09118 -0.00000 0.00001 -0.00010 -0.00009 0.09109 D65 0.08333 -0.00000 -0.00002 -0.00001 -0.00003 0.08329 D66 -2.99271 -0.00000 -0.00004 -0.00003 -0.00006 -2.99277 D67 -0.03749 0.00000 0.00001 0.00000 0.00001 -0.03748 D68 3.03574 0.00000 0.00003 0.00002 0.00005 3.03579 D69 3.05371 0.00000 -0.00000 0.00005 0.00004 3.05375 D70 -0.03622 0.00000 0.00001 0.00001 0.00002 -0.03620 D71 0.06312 0.00000 -0.00014 0.00020 0.00006 0.06318 D72 -3.12821 0.00000 -0.00009 0.00012 0.00003 -3.12818 D73 -3.08939 0.00000 -0.00005 0.00011 0.00006 -3.08933 D74 0.00246 0.00000 -0.00000 0.00004 0.00003 0.00249 D75 0.00902 0.00000 0.00002 -0.00001 0.00001 0.00903 D76 3.13663 0.00000 0.00004 -0.00001 0.00002 3.13665 D77 -3.12044 -0.00000 0.00001 -0.00003 -0.00002 -3.12046 D78 0.00717 -0.00000 0.00003 -0.00003 -0.00001 0.00716 D79 -3.01951 -0.00000 -0.00009 -0.00016 -0.00025 -3.01976 D80 0.12086 -0.00000 -0.00009 -0.00017 -0.00025 0.12061 D81 0.13684 -0.00000 -0.00011 -0.00015 -0.00027 0.13658 D82 -3.00597 -0.00000 -0.00011 -0.00016 -0.00027 -3.00624 D83 -3.13950 0.00000 -0.00001 0.00000 -0.00000 -3.13950 D84 0.01173 -0.00000 -0.00002 0.00000 -0.00002 0.01171 D85 0.00331 0.00000 -0.00001 0.00001 -0.00000 0.00331 D86 -3.12865 -0.00000 -0.00003 0.00001 -0.00001 -3.12866 D87 3.13862 -0.00000 0.00001 -0.00000 0.00000 3.13862 D88 -0.00109 -0.00000 0.00001 -0.00001 0.00000 -0.00109 D89 -0.00417 -0.00000 0.00001 -0.00001 0.00000 -0.00417 D90 3.13931 -0.00000 0.00001 -0.00001 -0.00000 3.13931 D91 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D92 -3.13899 -0.00000 0.00000 -0.00001 -0.00000 -3.13900 D93 3.13171 0.00000 0.00002 -0.00000 0.00002 3.13173 D94 -0.00683 0.00000 0.00002 -0.00001 0.00001 -0.00683 D95 -0.00161 -0.00000 0.00000 -0.00001 -0.00000 -0.00161 D96 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13695 0.00000 0.00001 -0.00000 0.00000 3.13695 D98 -0.00347 0.00000 0.00000 0.00000 0.00001 -0.00347 D99 0.00076 0.00000 -0.00001 0.00001 0.00000 0.00076 D100 -3.14108 0.00000 -0.00001 0.00001 0.00000 -3.14107 D101 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 D102 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D103 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D104 -3.14134 0.00000 -0.00000 0.00001 0.00000 -3.14134 D105 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13919 D106 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-9.370537D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7893 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6992 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3599 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3797 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4218 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3639 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3199 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3619 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3527 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4489 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3424 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3428 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1557 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0792 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.559 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0863 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0913 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5759 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4823 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3965 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3862 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3778 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0864 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3618 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0831 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R34 R(23,37) 1.079 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3869 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0827 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4024 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0825 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4028 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3866 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0827 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0818 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8474 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.8074 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8314 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6234 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3189 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0634 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.6116 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.8463 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.8899 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3766 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7323 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.336 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7635 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9005 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0833 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5425 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9693 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2437 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5502 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4108 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8098 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7266 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6379 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.3981 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9654 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.4099 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1619 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9923 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7884 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.229 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.6018 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.0702 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.104 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5529 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.2635 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.2978 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.3256 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.2625 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.4046 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0702 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0607 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.8054 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.5215 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7855 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.6903 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.142 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8078 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9976 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7855 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2122 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9987 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3735 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3126 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3091 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5477 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5852 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8671 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8162 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6807 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5009 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8608 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2815 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8575 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7794 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0276 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.193 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9406 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8144 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.245 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7355 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1839 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0805 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.929 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9914 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3524 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.0382 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0855 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2805 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.5078 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -40.7374 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 78.2909 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1776 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7726 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2001 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7762 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0512 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.2372 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0798 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6822 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1674 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.81 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.2624 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.7151 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 101.2443 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.707 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.2111 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -77.7586 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 160.29 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.786 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7145 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7904 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7993 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9584 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.8972 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.0903 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.455 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.6789 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3336 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.0311 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.46 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4475 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1878 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.433 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.6159 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.4185 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7645 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.5161 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.301 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.3904 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.9729 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.1281 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5087 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.5297 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.8336 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.4256 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.1165 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1262 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.183 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.8724 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0311 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3745 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.722 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8784 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1386 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6452 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.615 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5317 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2244 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7742 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.4697 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1482 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9351 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9647 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0751 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6167 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2334 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -177.0089 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.141 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.517 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7155 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.7878 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4107 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.0051 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.9248 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.8406 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.2296 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8801 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6721 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1895 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2582 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8294 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0623 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2389 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8694 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0258 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8511 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4338 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3915 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0923 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.975 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7338 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1989 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0435 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9704 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9761 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0378 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1239 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9853 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.862 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106688 5.327879 7.715016 2 9 0 -0.388954 7.452815 1.438952 3 9 0 2.945205 10.188702 4.793052 4 8 0 2.692368 5.919857 5.019682 5 1 0 1.752659 5.733526 4.904088 6 7 0 5.280197 6.050825 1.643957 7 7 0 4.957103 8.116973 2.507324 8 7 0 4.777018 7.165645 3.465159 9 7 0 1.875498 7.711864 8.753094 10 7 0 -0.043704 9.164406 15.981647 11 6 0 5.254467 7.399098 1.439980 12 6 0 4.973584 5.941984 2.923086 13 6 0 4.412433 7.528216 4.819749 14 6 0 2.896435 7.323367 5.120353 15 6 0 1.995542 8.118467 4.100727 16 6 0 1.167955 7.428205 3.205946 17 6 0 0.408333 8.145924 2.295257 18 6 0 0.388097 9.541090 2.277852 19 6 0 1.236843 10.196193 3.143194 20 6 0 2.031129 9.511696 4.012210 21 6 0 2.549931 7.830717 6.469366 22 6 0 2.177821 7.111475 7.591084 23 6 0 1.677596 5.492948 9.350878 24 6 0 1.606489 6.838325 9.736732 25 6 0 1.254390 7.321186 11.085936 26 6 0 1.110131 6.438561 12.167069 27 6 0 0.776344 6.908729 13.428478 28 6 0 0.579841 8.282238 13.632256 29 6 0 0.724052 9.173530 12.558616 30 6 0 1.058965 8.694129 11.301399 31 6 0 0.235044 8.770871 14.931325 32 1 0 5.465330 7.859523 0.486958 33 1 0 4.882820 5.029101 3.489485 34 1 0 1.138015 6.348509 3.154500 35 1 0 -0.326113 10.054946 1.640647 36 1 0 2.577995 8.904385 6.609111 37 1 0 1.487362 4.618190 9.953238 38 1 0 1.265862 5.375051 12.036609 39 1 0 0.669615 6.220260 14.257051 40 1 0 0.572946 10.234100 12.715409 41 1 0 1.170983 9.379431 10.471942 42 1 0 4.687194 8.569034 4.965324 43 1 0 4.973492 6.904031 5.517258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080435 0.000000 3 F 5.733113 5.463669 0.000000 4 O 2.821043 4.966501 4.282327 0.000000 5 H 2.862028 4.421496 4.613360 0.964953 0.000000 6 N 6.888509 5.843533 5.700089 4.255529 4.813798 7 N 6.559265 5.492072 3.682981 4.033397 4.657656 8 N 5.345028 5.556551 3.775939 2.883452 3.642558 9 N 2.610448 7.661039 4.791757 4.221011 4.329406 10 N 9.363777 14.647141 11.626153 11.754908 11.734998 11 C 7.319463 5.643677 4.935350 4.644004 5.199696 12 C 5.617723 5.765595 5.064160 3.098412 3.787107 13 C 4.305869 5.872716 3.038365 2.363348 3.209739 14 C 3.367187 4.935914 2.884380 1.421837 1.970429 15 C 4.567583 3.635101 2.380556 2.482726 2.528304 16 C 5.062045 2.355173 3.646624 2.808663 2.469312 17 C 6.340314 1.359899 4.104588 4.194601 3.799063 18 C 7.089954 2.380851 3.644782 5.093193 4.822518 19 C 6.734884 3.615769 2.374992 4.891504 4.825164 20 C 5.587558 4.088698 1.379705 3.788607 3.891987 21 C 2.830601 5.838230 2.919994 2.402761 2.735681 22 C 1.789310 6.674846 4.229325 2.880420 3.049500 23 C 1.699239 8.408941 6.665637 4.468923 4.453926 24 C 2.572738 8.556433 6.120226 4.926792 4.959475 25 C 4.007841 9.786839 7.119122 6.389910 6.401889 26 C 4.695479 10.879727 8.473912 7.338778 7.325354 27 C 6.075570 12.058303 9.488560 8.680833 8.660226 28 C 6.787727 12.259819 9.346715 9.177148 9.168007 29 C 6.337285 11.306926 8.140521 8.443707 8.454790 30 C 5.029066 10.045158 6.939037 7.058651 7.083218 31 C 8.211722 13.570954 10.589609 10.602235 10.586506 32 H 8.362685 5.945111 5.506228 5.656607 6.149375 33 H 5.064710 6.153916 5.663490 2.816564 3.506454 34 H 4.772664 2.548378 4.549491 2.465493 1.953727 35 H 8.072276 2.610693 4.545005 6.134172 5.800518 36 H 3.773135 6.135176 2.254415 3.383308 3.693593 37 H 2.428346 9.167810 7.731975 5.242743 5.177671 38 H 4.402884 10.925469 8.857797 7.181156 7.158096 39 H 6.757200 12.920659 10.511619 9.461013 9.428034 40 H 7.171283 11.654153 8.270032 9.073525 9.091954 41 H 4.989114 9.366972 6.004380 6.634034 6.680716 42 H 4.972414 6.280806 2.384853 3.316689 4.081097 43 H 3.941187 6.759407 3.927784 2.533715 3.481354 6 7 8 9 10 6 N 0.000000 7 N 2.262468 0.000000 8 N 2.193807 1.361949 0.000000 9 N 8.055486 6.976392 6.056355 0.000000 10 N 15.607936 14.410502 13.560858 7.618740 0.000000 11 C 1.363859 1.320225 2.093755 8.062066 15.577132 12 C 1.319858 2.214432 1.352712 6.835175 14.355599 13 C 3.608511 2.447573 1.448894 4.684119 12.129396 14 C 4.403068 3.421123 2.510206 3.793422 11.401823 15 C 4.593454 3.363002 3.008061 4.671644 12.099949 16 C 4.609503 3.914093 3.627874 5.599280 12.949944 17 C 5.343097 4.553803 4.627637 6.636614 13.731676 18 C 6.042881 4.791304 5.129822 6.891095 13.715770 19 C 5.981680 4.309040 4.671266 6.168529 12.943348 20 C 5.304969 3.573690 3.652825 5.073421 12.152900 21 C 5.822966 4.644803 3.798354 2.384198 9.949330 22 C 6.791025 5.880480 4.876681 1.342436 8.919151 23 C 8.525643 8.029627 6.859010 2.306534 7.772360 24 C 8.922403 8.070062 7.035056 1.342751 6.865330 25 C 10.342722 9.377417 8.396984 2.445518 5.389851 26 C 11.325885 10.532186 9.470900 3.723213 4.828310 27 C 12.644984 11.756284 10.739605 4.869536 3.504174 28 C 13.068736 11.956247 11.055900 5.080381 2.585859 29 C 12.232723 10.957350 10.156234 4.236071 3.508087 30 C 10.866096 9.636615 8.807204 2.850514 4.831331 31 C 14.470880 13.307188 12.437011 6.479439 1.155745 32 H 2.155066 2.099155 3.134473 9.013196 16.496592 33 H 2.146579 3.241159 2.139300 6.629237 14.050819 34 H 4.419052 4.258137 3.742534 5.809206 13.185653 35 H 6.889392 5.693791 6.141568 7.805385 14.371399 36 H 6.332255 4.806749 4.212286 2.551915 9.735777 37 H 9.245658 8.928731 7.707563 3.340930 7.704152 38 H 11.161486 10.580675 9.434204 4.076006 5.624722 39 H 13.430425 12.650540 11.585743 5.828600 3.485835 40 H 12.737152 11.309645 10.613989 4.874244 3.491821 41 H 10.290703 8.908628 8.185313 2.496309 5.646109 42 H 4.210049 2.513758 2.056226 4.794536 12.003967 43 H 3.978001 3.245181 2.078017 4.552010 11.823070 11 12 13 14 15 11 C 0.000000 12 C 2.098018 0.000000 13 C 3.485475 2.535420 0.000000 14 C 4.371636 3.324267 1.559031 0.000000 15 C 4.268216 3.872035 2.589740 1.575890 0.000000 16 C 4.451861 4.095324 3.625052 2.581392 1.400712 17 C 4.977375 5.108134 4.773619 3.853364 2.404102 18 C 5.382539 5.864860 5.167996 4.392022 2.816133 19 C 5.183241 5.666567 4.473624 3.862192 2.410278 20 C 4.633503 4.752587 3.202643 2.601061 1.396492 21 C 5.726739 4.692282 2.506323 1.482331 2.449612 22 C 6.883644 5.565448 3.584335 2.581824 3.637286 23 C 8.888742 7.237520 5.670342 4.767950 5.878650 24 C 9.080656 7.652877 5.703156 4.817695 5.792640 25 C 10.442757 9.075612 7.020057 6.187447 7.069520 26 C 11.539870 10.031156 8.128693 7.323249 8.286852 27 C 12.806957 11.354061 9.365635 8.584384 9.484558 28 C 13.087539 11.809661 9.639377 8.873474 9.637483 29 C 12.136612 11.015665 8.729334 7.966813 8.617757 30 C 10.794765 9.648559 7.390324 6.592467 7.284109 31 C 14.460041 13.215680 11.010847 10.268079 10.992126 32 H 1.079214 3.139026 4.471178 5.324944 5.016553 33 H 3.155231 1.078147 2.869920 3.445158 4.272491 34 H 4.581320 3.863988 3.858312 2.811933 2.182532 35 H 6.183581 6.829927 6.240584 5.473088 3.897695 36 H 6.012430 5.301081 2.908749 2.194863 2.692380 37 H 9.715972 7.957966 6.586122 5.714915 6.838280 38 H 11.501926 9.855198 8.162114 7.368128 8.428345 39 H 13.663376 12.126845 10.236313 9.468624 10.416918 40 H 12.533523 11.561898 9.187215 8.459069 8.984010 41 H 10.108062 9.124750 6.773572 5.986993 6.546931 42 H 3.757473 3.339784 1.086273 2.186901 2.862784 43 H 4.116824 2.766816 1.091289 2.155817 3.514200 16 17 18 19 20 16 C 0.000000 17 C 1.386182 0.000000 18 C 2.435943 1.395421 0.000000 19 C 2.769556 2.368339 1.377806 0.000000 20 C 2.395009 2.728869 2.389229 1.361842 0.000000 21 C 3.566761 4.702020 5.016741 4.287551 3.021997 22 C 4.511051 5.678640 6.110366 5.494055 4.311719 23 C 6.462596 7.644024 8.250936 7.800648 6.691540 24 C 6.572019 7.649899 8.026475 7.408553 6.332250 25 C 7.881191 8.869727 9.124735 8.447078 7.445755 26 C 9.015790 10.042923 10.389592 9.775795 8.763226 27 C 10.243211 11.207796 11.463704 10.807707 9.849672 28 C 10.477747 11.339116 11.425583 10.682476 9.806278 29 C 9.524476 10.319506 10.292817 9.484670 8.652391 30 C 8.194560 9.046240 9.088004 8.297237 7.399041 31 C 11.838817 12.652700 12.677817 11.916173 11.090619 32 H 5.103564 5.378214 5.640325 5.513231 5.191417 33 H 4.431289 5.582275 6.482950 6.333396 5.338450 34 H 1.081335 2.121659 3.394622 3.848970 3.396921 35 H 3.403259 2.147625 1.086359 2.172656 3.387628 36 H 3.968483 4.887948 4.894982 3.934468 2.722460 37 H 7.316021 8.500230 9.184491 8.806451 7.716081 38 H 9.066733 10.164008 10.647051 10.116180 9.060268 39 H 11.128091 12.118621 12.434161 11.817259 10.846384 40 H 9.932622 10.628601 10.462171 9.595285 8.854030 41 H 7.523430 8.304298 8.232992 7.374414 6.518089 42 H 4.096578 5.061317 5.162328 4.227614 2.975184 43 H 4.483195 5.724008 6.202716 5.516979 4.209820 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 3.811725 2.442689 0.000000 24 C 3.542683 2.237149 1.401420 0.000000 25 C 4.821905 3.620870 2.555774 1.475629 0.000000 26 C 6.039449 4.746832 3.024422 2.512513 1.403099 27 C 7.240505 6.006698 4.409479 3.784585 2.426139 28 C 7.442588 6.357672 5.226414 4.279486 2.803994 29 C 6.497380 5.571525 4.974486 3.767613 2.425124 30 C 5.130010 4.186057 3.799315 2.488368 1.403420 31 C 8.823114 7.772202 6.630771 5.709588 4.234108 32 H 6.655042 7.863580 9.925557 10.074314 11.417537 33 H 4.708621 5.336330 6.696607 7.282563 8.724977 34 H 3.895996 4.620237 6.278395 6.617036 7.991704 35 H 6.044449 7.095168 9.180106 8.923463 9.959163 36 H 1.083087 2.083011 4.468322 3.872265 4.929545 37 H 4.856619 3.503281 1.078995 2.233845 2.939978 38 H 6.218789 4.858965 2.719665 2.747114 2.165953 39 H 8.171732 6.892320 5.061180 4.657577 3.407340 40 H 6.978379 6.211693 5.917672 4.633791 3.406555 41 H 4.507841 3.802196 4.076541 2.680936 2.149493 42 H 2.715722 3.913572 6.144353 5.937376 7.127633 43 H 2.763857 3.487056 5.248879 5.398610 6.709390 26 27 28 29 30 26 C 0.000000 27 C 1.386948 0.000000 28 C 2.413945 1.402379 0.000000 29 C 2.789700 2.426668 1.402819 0.000000 30 C 2.416524 2.791414 2.414975 1.386574 0.000000 31 C 3.721097 2.453391 1.430115 2.455812 3.723050 32 H 12.546389 13.797591 14.030165 13.035768 11.707466 33 H 9.566620 10.916947 11.488008 10.803739 9.438236 34 H 9.013062 10.295595 10.669313 9.827997 8.478216 35 H 11.222594 12.250186 12.155737 11.003717 9.853954 36 H 6.255062 7.330235 7.328318 6.237479 4.936520 37 H 2.890865 4.222488 5.271055 5.302996 4.314434 38 H 1.082740 2.128167 3.386511 3.872273 3.405821 39 H 2.147029 1.082550 2.156428 3.407264 3.873951 40 H 3.872385 3.407042 2.156483 1.082694 2.146428 41 H 3.394978 3.873140 3.397185 2.143910 1.081752 42 H 8.318619 9.469759 9.595223 8.586617 7.302434 43 H 7.704687 8.955639 9.330424 8.531652 7.210011 31 32 33 34 35 31 C 0.000000 32 H 15.389158 0.000000 33 H 12.904200 4.167226 0.000000 34 H 12.057231 5.303262 3.984547 0.000000 35 H 13.364351 6.300135 7.470630 4.262992 0.000000 36 H 8.646762 6.849029 5.482893 4.532150 5.868839 37 H 6.602607 10.767587 7.312871 7.024165 10.096841 38 H 4.579690 12.538045 9.287379 8.936209 11.511379 39 H 2.673782 14.673156 11.623702 11.113168 13.223840 40 H 2.676846 13.383163 11.436114 10.335769 11.112640 41 H 4.597002 10.975037 9.025398 7.920387 8.982727 42 H 10.917122 4.600507 3.840248 4.561412 6.196343 43 H 10.703394 5.143810 2.763232 4.538955 7.283008 36 37 38 39 40 36 H 0.000000 37 H 5.544739 0.000000 38 H 6.605727 2.227630 0.000000 39 H 8.326910 4.664563 2.449541 0.000000 40 H 6.563173 6.324887 4.954923 4.300804 0.000000 41 H 4.138455 4.799851 4.300261 4.955681 2.474117 42 H 2.695035 7.122316 8.479983 10.392010 8.931030 43 H 3.306352 6.087372 7.654165 9.766006 9.070146 41 42 43 41 H 0.000000 42 H 6.583564 0.000000 43 H 6.718301 1.777311 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078451 0.0579358 0.0547785 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93772 -24.69851 -24.69244 -19.17867 -14.41528 Alpha occ. eigenvalues -- -14.36326 -14.34910 -14.33378 -14.31698 -10.30358 Alpha occ. eigenvalues -- -10.28884 -10.27412 -10.26936 -10.26732 -10.26342 Alpha occ. eigenvalues -- -10.25043 -10.24950 -10.24944 -10.24553 -10.23473 Alpha occ. eigenvalues -- -10.23161 -10.22827 -10.22712 -10.22271 -10.22095 Alpha occ. eigenvalues -- -10.22018 -10.21384 -10.20338 -10.19523 -10.18006 Alpha occ. eigenvalues -- -8.02306 -5.98549 -5.98183 -5.97982 -1.23563 Alpha occ. eigenvalues -- -1.22600 -1.09736 -1.08731 -1.01838 -0.93577 Alpha occ. eigenvalues -- -0.92307 -0.90720 -0.88914 -0.86441 -0.85561 Alpha occ. eigenvalues -- -0.85287 -0.82544 -0.79444 -0.79244 -0.76736 Alpha occ. eigenvalues -- -0.75899 -0.73758 -0.69058 -0.68144 -0.65437 Alpha occ. eigenvalues -- -0.64785 -0.63488 -0.62847 -0.62191 -0.61008 Alpha occ. eigenvalues -- -0.59859 -0.58932 -0.57082 -0.56357 -0.55068 Alpha occ. eigenvalues -- -0.54394 -0.53461 -0.52323 -0.51801 -0.51040 Alpha occ. eigenvalues -- -0.50033 -0.48666 -0.48263 -0.47982 -0.47476 Alpha occ. eigenvalues -- -0.47099 -0.46536 -0.46163 -0.45354 -0.45139 Alpha occ. eigenvalues -- -0.44480 -0.44294 -0.43868 -0.43283 -0.42921 Alpha occ. eigenvalues -- -0.42563 -0.40831 -0.40530 -0.39766 -0.39386 Alpha occ. eigenvalues -- -0.38648 -0.38408 -0.38098 -0.36849 -0.35835 Alpha occ. eigenvalues -- -0.34616 -0.34239 -0.34224 -0.33409 -0.32733 Alpha occ. eigenvalues -- -0.30645 -0.29976 -0.29410 -0.28465 -0.27752 Alpha occ. eigenvalues -- -0.27462 -0.25526 -0.20745 Alpha virt. eigenvalues -- -0.17642 -0.09781 -0.05471 -0.04188 -0.03077 Alpha virt. eigenvalues -- -0.02733 -0.02236 -0.02014 -0.01431 -0.01073 Alpha virt. eigenvalues -- -0.00355 -0.00116 0.00658 0.00849 0.00952 Alpha virt. eigenvalues -- 0.01125 0.01715 0.01791 0.02232 0.02711 Alpha virt. eigenvalues -- 0.02779 0.02988 0.03303 0.03652 0.04019 Alpha virt. eigenvalues -- 0.04273 0.04734 0.04860 0.05500 0.05876 Alpha virt. eigenvalues -- 0.06001 0.06288 0.06594 0.06701 0.06995 Alpha virt. eigenvalues -- 0.07257 0.07472 0.07908 0.08020 0.08163 Alpha virt. eigenvalues -- 0.08703 0.08813 0.09185 0.09288 0.09636 Alpha virt. eigenvalues -- 0.09860 0.10090 0.10310 0.10490 0.10748 Alpha virt. eigenvalues -- 0.11047 0.11644 0.11724 0.11841 0.11994 Alpha virt. eigenvalues -- 0.12100 0.12253 0.12432 0.12736 0.12866 Alpha virt. eigenvalues -- 0.12928 0.13142 0.13215 0.13432 0.13695 Alpha virt. eigenvalues -- 0.13825 0.13910 0.14288 0.14553 0.14754 Alpha virt. eigenvalues -- 0.14842 0.14995 0.15301 0.15573 0.15760 Alpha virt. eigenvalues -- 0.16042 0.16266 0.16583 0.16948 0.17258 Alpha virt. eigenvalues -- 0.17395 0.17797 0.18015 0.18187 0.18263 Alpha virt. eigenvalues -- 0.18585 0.18739 0.18864 0.19286 0.19359 Alpha virt. eigenvalues -- 0.19805 0.19953 0.20218 0.20296 0.20628 Alpha virt. eigenvalues -- 0.20911 0.21273 0.21725 0.21836 0.22252 Alpha virt. eigenvalues -- 0.22459 0.22554 0.22777 0.23026 0.23227 Alpha virt. eigenvalues -- 0.23315 0.23883 0.23977 0.24155 0.24377 Alpha virt. eigenvalues -- 0.24817 0.24930 0.25000 0.25301 0.25482 Alpha virt. eigenvalues -- 0.25818 0.26078 0.26288 0.26392 0.26577 Alpha virt. eigenvalues -- 0.26902 0.26955 0.27157 0.27578 0.27966 Alpha virt. eigenvalues -- 0.28285 0.28387 0.28670 0.28780 0.28959 Alpha virt. eigenvalues -- 0.29505 0.29674 0.29847 0.30049 0.30290 Alpha virt. eigenvalues -- 0.30457 0.30664 0.30896 0.31049 0.31658 Alpha virt. eigenvalues -- 0.31952 0.32315 0.32489 0.32762 0.33312 Alpha virt. eigenvalues -- 0.33666 0.33965 0.34448 0.34684 0.34905 Alpha virt. eigenvalues -- 0.35200 0.35334 0.36056 0.36327 0.36405 Alpha virt. eigenvalues -- 0.36682 0.37250 0.37696 0.37794 0.38294 Alpha virt. eigenvalues -- 0.38687 0.39215 0.39405 0.40172 0.40857 Alpha virt. eigenvalues -- 0.41110 0.41256 0.41790 0.42168 0.42790 Alpha virt. eigenvalues -- 0.43221 0.43295 0.43938 0.44091 0.45170 Alpha virt. eigenvalues -- 0.45502 0.45566 0.46432 0.47182 0.47700 Alpha virt. eigenvalues -- 0.48271 0.49036 0.49346 0.49996 0.50205 Alpha virt. eigenvalues -- 0.51618 0.51771 0.52351 0.52728 0.53570 Alpha virt. eigenvalues -- 0.53825 0.54457 0.55478 0.55846 0.56472 Alpha virt. eigenvalues -- 0.56614 0.57132 0.58449 0.58767 0.58934 Alpha virt. eigenvalues -- 0.59445 0.59804 0.59950 0.60347 0.60722 Alpha virt. eigenvalues -- 0.61244 0.61620 0.61901 0.62190 0.62534 Alpha virt. eigenvalues -- 0.62703 0.63281 0.63547 0.63841 0.64188 Alpha virt. eigenvalues -- 0.64713 0.65540 0.65790 0.66354 0.66882 Alpha virt. eigenvalues -- 0.67165 0.67617 0.68101 0.68217 0.68937 Alpha virt. eigenvalues -- 0.69140 0.69807 0.70311 0.70562 0.70919 Alpha virt. eigenvalues -- 0.71267 0.71472 0.71954 0.72841 0.73486 Alpha virt. eigenvalues -- 0.73815 0.74338 0.74933 0.75084 0.75936 Alpha virt. eigenvalues -- 0.76439 0.76881 0.77238 0.77400 0.78501 Alpha virt. eigenvalues -- 0.78745 0.79206 0.79822 0.80206 0.80749 Alpha virt. eigenvalues -- 0.81176 0.82385 0.82465 0.83117 0.83869 Alpha virt. eigenvalues -- 0.84206 0.85425 0.86289 0.86535 0.87321 Alpha virt. eigenvalues -- 0.87714 0.88178 0.88339 0.88686 0.89361 Alpha virt. eigenvalues -- 0.89534 0.90009 0.90263 0.90648 0.91084 Alpha virt. eigenvalues -- 0.91597 0.92494 0.92799 0.93229 0.94033 Alpha virt. eigenvalues -- 0.94549 0.94896 0.95168 0.95594 0.96018 Alpha virt. eigenvalues -- 0.96417 0.97268 0.97450 0.97971 0.98333 Alpha virt. eigenvalues -- 0.99244 0.99868 1.00217 1.00250 1.01403 Alpha virt. eigenvalues -- 1.01837 1.02510 1.02990 1.03697 1.03870 Alpha virt. eigenvalues -- 1.04322 1.04708 1.05859 1.06176 1.06359 Alpha virt. eigenvalues -- 1.06912 1.07770 1.08363 1.08853 1.10660 Alpha virt. eigenvalues -- 1.11136 1.11579 1.12975 1.13134 1.14232 Alpha virt. eigenvalues -- 1.14276 1.14853 1.16365 1.18503 1.18575 Alpha virt. eigenvalues -- 1.19078 1.20744 1.22572 1.22791 1.23656 Alpha virt. eigenvalues -- 1.25553 1.26551 1.26741 1.27079 1.28405 Alpha virt. eigenvalues -- 1.28863 1.30515 1.30882 1.31716 1.32044 Alpha virt. eigenvalues -- 1.33743 1.35238 1.36542 1.37665 1.38536 Alpha virt. eigenvalues -- 1.39044 1.40134 1.41105 1.43768 1.44839 Alpha virt. eigenvalues -- 1.44962 1.45913 1.46314 1.46823 1.47300 Alpha virt. eigenvalues -- 1.47898 1.48207 1.48689 1.49534 1.50596 Alpha virt. eigenvalues -- 1.50791 1.52038 1.52188 1.53191 1.53734 Alpha virt. eigenvalues -- 1.54588 1.55129 1.56175 1.57422 1.58203 Alpha virt. eigenvalues -- 1.58791 1.59221 1.59956 1.60258 1.61191 Alpha virt. eigenvalues -- 1.61863 1.62936 1.63274 1.63536 1.64260 Alpha virt. eigenvalues -- 1.65323 1.66171 1.66641 1.67199 1.67996 Alpha virt. eigenvalues -- 1.68604 1.68762 1.70011 1.70409 1.71500 Alpha virt. eigenvalues -- 1.72400 1.72784 1.73196 1.73716 1.73990 Alpha virt. eigenvalues -- 1.74259 1.74669 1.75576 1.76413 1.77882 Alpha virt. eigenvalues -- 1.79082 1.79701 1.80167 1.81931 1.82504 Alpha virt. eigenvalues -- 1.82807 1.83624 1.85317 1.85595 1.87291 Alpha virt. eigenvalues -- 1.87630 1.89201 1.89384 1.91545 1.91755 Alpha virt. eigenvalues -- 1.92121 1.93070 1.93382 1.93897 1.94387 Alpha virt. eigenvalues -- 1.95049 1.95441 1.96566 1.97090 1.97186 Alpha virt. eigenvalues -- 1.98297 1.98615 2.00640 2.02041 2.02969 Alpha virt. eigenvalues -- 2.03718 2.03833 2.05804 2.06157 2.06660 Alpha virt. eigenvalues -- 2.07010 2.07613 2.07720 2.08659 2.09144 Alpha virt. eigenvalues -- 2.09842 2.10571 2.11350 2.13131 2.13901 Alpha virt. eigenvalues -- 2.14331 2.18137 2.19536 2.21486 2.22019 Alpha virt. eigenvalues -- 2.23128 2.24456 2.25432 2.27825 2.28914 Alpha virt. eigenvalues -- 2.29322 2.30129 2.30346 2.31393 2.32047 Alpha virt. eigenvalues -- 2.33401 2.34358 2.36692 2.38558 2.39029 Alpha virt. eigenvalues -- 2.41408 2.41642 2.41928 2.42646 2.43895 Alpha virt. eigenvalues -- 2.45015 2.46104 2.47918 2.49908 2.51649 Alpha virt. eigenvalues -- 2.55631 2.57670 2.58836 2.58964 2.59091 Alpha virt. eigenvalues -- 2.60097 2.60432 2.61603 2.62484 2.62875 Alpha virt. eigenvalues -- 2.64333 2.65791 2.65929 2.66340 2.66800 Alpha virt. eigenvalues -- 2.67882 2.68561 2.69072 2.70356 2.70563 Alpha virt. eigenvalues -- 2.71037 2.72219 2.73037 2.73058 2.75495 Alpha virt. eigenvalues -- 2.76085 2.76300 2.77350 2.77662 2.78108 Alpha virt. eigenvalues -- 2.78776 2.79284 2.80278 2.82062 2.82698 Alpha virt. eigenvalues -- 2.83718 2.84608 2.85154 2.86330 2.86984 Alpha virt. eigenvalues -- 2.87984 2.88174 2.89803 2.90672 2.91600 Alpha virt. eigenvalues -- 2.92188 2.92814 2.94902 2.96331 2.96558 Alpha virt. eigenvalues -- 2.96879 2.98482 2.99319 3.01186 3.01853 Alpha virt. eigenvalues -- 3.04080 3.05752 3.06042 3.06977 3.07495 Alpha virt. eigenvalues -- 3.09188 3.10055 3.10642 3.11295 3.12267 Alpha virt. eigenvalues -- 3.13504 3.14230 3.17818 3.18783 3.18972 Alpha virt. eigenvalues -- 3.19213 3.20238 3.23548 3.25219 3.26027 Alpha virt. eigenvalues -- 3.30211 3.32871 3.34906 3.37531 3.41275 Alpha virt. eigenvalues -- 3.42570 3.44971 3.46201 3.49994 3.51673 Alpha virt. eigenvalues -- 3.54180 3.56009 3.57287 3.59880 3.63006 Alpha virt. eigenvalues -- 3.65909 3.66418 3.67171 3.71180 3.74265 Alpha virt. eigenvalues -- 3.78202 3.80302 3.80908 3.82483 3.84107 Alpha virt. eigenvalues -- 3.85353 3.86328 3.88940 3.89318 3.91476 Alpha virt. eigenvalues -- 3.93885 3.95109 3.95689 3.96979 3.97338 Alpha virt. eigenvalues -- 3.98237 3.99936 4.00590 4.04149 4.04832 Alpha virt. eigenvalues -- 4.07852 4.10394 4.12242 4.13005 4.13679 Alpha virt. eigenvalues -- 4.16710 4.18555 4.23647 4.27248 4.42193 Alpha virt. eigenvalues -- 4.47372 4.54757 4.60533 4.64472 4.80516 Alpha virt. eigenvalues -- 4.80878 4.83273 4.85699 4.87588 5.07134 Alpha virt. eigenvalues -- 5.11553 5.19170 5.43157 5.44285 5.68480 Alpha virt. eigenvalues -- 6.34111 6.40767 6.44797 6.51969 6.69709 Alpha virt. eigenvalues -- 6.79420 8.00511 17.25206 17.48111 17.51389 Alpha virt. eigenvalues -- 23.49958 23.56814 23.69190 23.75173 23.79439 Alpha virt. eigenvalues -- 23.85954 23.86760 23.90385 23.91875 23.93812 Alpha virt. eigenvalues -- 23.94661 23.96510 23.97478 23.99909 24.04120 Alpha virt. eigenvalues -- 24.05162 24.07716 24.08707 24.14461 24.17554 Alpha virt. eigenvalues -- 24.44500 35.47369 35.53423 35.62093 35.68300 Alpha virt. eigenvalues -- 35.87839 49.94926 66.79743 66.83767 189.18357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.851826 -0.000211 -0.000252 0.079356 -0.084263 -0.001936 2 F -0.000211 9.159142 0.000446 -0.000027 0.001615 0.000187 3 F -0.000252 0.000446 9.086881 -0.002693 -0.003044 -0.000106 4 O 0.079356 -0.000027 -0.002693 7.921458 0.199093 0.003657 5 H -0.084263 0.001615 -0.003044 0.199093 0.589275 -0.000274 6 N -0.001936 0.000187 -0.000106 0.003657 -0.000274 6.612571 7 N 0.008435 0.000263 -0.008073 0.014516 -0.011386 -0.035936 8 N 0.048255 -0.000213 0.001346 0.070590 -0.041168 0.012570 9 N 0.165983 -0.000006 -0.003638 0.002674 -0.002793 -0.000096 10 N 0.000028 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000388 -0.001290 -0.001433 -0.003492 -0.000257 0.272022 12 C 0.012406 -0.001205 0.000728 -0.008095 0.006719 0.364340 13 C -0.225795 0.000761 0.041174 -0.457514 0.217228 0.020071 14 C -0.338910 0.015224 -0.144315 0.595812 -0.051863 0.056484 15 C 0.224179 -0.055820 -0.732053 0.091848 -0.029524 -0.037954 16 C -0.124525 -0.239398 -0.005040 0.086842 -0.086375 -0.012212 17 C -0.113301 0.491366 -0.012630 0.033161 -0.064695 0.011312 18 C -0.004522 -0.190820 0.063151 0.007798 0.015581 -0.001621 19 C 0.089606 0.026683 -0.241600 0.065613 -0.045400 -0.000240 20 C 0.259711 -0.010290 0.843988 0.053403 -0.035422 -0.003789 21 C -0.606269 0.004766 0.136582 -0.115650 0.012874 0.022713 22 C -1.525560 -0.000078 0.089406 -0.438672 0.116791 0.019559 23 C -5.028457 0.000033 0.000955 0.013046 0.010821 -0.000259 24 C 3.596298 -0.000060 -0.008611 -0.092039 0.083985 0.000606 25 C 0.424509 0.000001 -0.000452 -0.000166 0.009124 0.000007 26 C -0.530780 0.000000 0.000006 -0.002693 0.007845 0.000003 27 C -0.283024 0.000000 0.000006 -0.000075 0.000947 -0.000000 28 C -0.027415 -0.000000 -0.000006 0.000027 0.000021 0.000000 29 C 0.105923 -0.000000 -0.000063 0.000477 -0.001748 -0.000001 30 C 0.716806 -0.000003 0.000097 0.004064 -0.006294 -0.000008 31 C -0.019135 -0.000000 -0.000000 0.000002 0.000009 -0.000000 32 H 0.000159 -0.000133 -0.000094 -0.000194 0.000263 -0.076250 33 H 0.001834 -0.000082 -0.000025 -0.004122 -0.001132 -0.058158 34 H 0.015264 -0.023705 0.001931 0.010727 -0.045514 0.002451 35 H 0.000052 -0.007150 0.004125 -0.000210 -0.000586 -0.000175 36 H 0.020678 -0.000329 0.014129 0.024293 0.011304 -0.000880 37 H -0.241680 0.000001 -0.000006 -0.000505 -0.002434 0.000001 38 H 0.050997 -0.000000 0.000004 0.000047 0.000389 -0.000000 39 H -0.001838 -0.000000 -0.000000 0.000001 0.000001 -0.000000 40 H -0.000990 0.000000 0.000002 -0.000001 0.000007 -0.000000 41 H 0.009896 -0.000000 0.000044 0.000091 -0.000068 0.000002 42 H -0.010818 0.000087 -0.025069 0.002420 -0.004713 0.008569 43 H -0.041019 0.000008 0.008660 0.002335 0.003277 0.000280 7 8 9 10 11 12 1 S 0.008435 0.048255 0.165983 0.000028 0.000388 0.012406 2 F 0.000263 -0.000213 -0.000006 0.000000 -0.001290 -0.001205 3 F -0.008073 0.001346 -0.003638 0.000000 -0.001433 0.000728 4 O 0.014516 0.070590 0.002674 -0.000000 -0.003492 -0.008095 5 H -0.011386 -0.041168 -0.002793 -0.000000 -0.000257 0.006719 6 N -0.035936 0.012570 -0.000096 -0.000000 0.272022 0.364340 7 N 6.990791 0.077115 0.001524 0.000000 0.181751 0.033456 8 N 0.077115 8.195706 0.003056 0.000000 -0.227965 0.245010 9 N 0.001524 0.003056 7.096219 0.000007 0.000169 0.003282 10 N 0.000000 0.000000 0.000007 6.941853 -0.000000 -0.000000 11 C 0.181751 -0.227965 0.000169 -0.000000 5.562875 -0.270060 12 C 0.033456 0.245010 0.003282 -0.000000 -0.270060 5.955583 13 C -0.587860 -0.221528 -0.059100 -0.000000 -0.027750 -0.453881 14 C -0.082751 -1.160076 0.280835 0.000002 0.146952 -0.447004 15 C 0.265847 0.306355 0.239694 0.000000 -0.079264 0.380198 16 C 0.203744 0.297675 0.037110 -0.000000 -0.027791 0.222209 17 C 0.020178 -0.069795 0.004934 0.000000 0.034923 -0.075251 18 C 0.055604 -0.007789 0.002143 -0.000000 0.000972 0.040351 19 C -0.011005 0.203856 -0.014381 -0.000000 0.033940 -0.049962 20 C 0.196433 0.067586 -0.035214 -0.000000 -0.026382 0.104233 21 C -0.067312 -0.199948 -0.034775 0.000019 0.025699 -0.276037 22 C -0.075953 -0.528172 -1.070972 -0.000027 0.036118 -0.213250 23 C -0.000241 -0.003270 -0.327052 0.000038 0.001091 -0.002299 24 C -0.003536 -0.032746 0.551361 -0.006241 0.001915 -0.007597 25 C 0.000030 -0.001179 -0.443959 0.045236 0.000022 -0.000535 26 C -0.000009 -0.000388 -0.237357 0.046754 0.000031 -0.000248 27 C 0.000002 0.000016 -0.053771 -0.040764 -0.000000 -0.000001 28 C 0.000000 0.000007 0.008676 1.046019 0.000001 0.000004 29 C 0.000002 0.000133 0.184034 0.037502 0.000001 0.000107 30 C 0.000047 0.001544 0.498799 0.004470 0.000005 0.000788 31 C 0.000000 -0.000000 -0.003633 -0.890765 0.000000 0.000000 32 H -0.084569 0.013840 -0.000004 -0.000000 0.446784 0.021122 33 H 0.013084 -0.106758 -0.000294 -0.000000 0.028094 0.431019 34 H 0.002566 0.019211 0.000753 -0.000000 0.010397 -0.015356 35 H 0.002134 -0.000582 0.000058 -0.000000 0.000077 0.000341 36 H -0.000535 -0.007066 -0.067830 0.000007 0.001200 -0.003476 37 H 0.000036 0.000218 -0.007712 0.000002 0.000029 -0.000017 38 H -0.000004 -0.000034 0.003715 -0.000380 0.000000 -0.000011 39 H 0.000000 0.000000 -0.000082 0.001148 -0.000000 0.000000 40 H 0.000000 -0.000003 -0.000676 0.001153 -0.000000 -0.000000 41 H -0.000013 0.000163 0.009502 -0.000641 0.000004 0.000013 42 H 0.004845 -0.042829 -0.007133 -0.000000 0.004529 -0.015120 43 H -0.013278 -0.012501 0.004461 0.000000 -0.008686 0.000479 13 14 15 16 17 18 1 S -0.225795 -0.338910 0.224179 -0.124525 -0.113301 -0.004522 2 F 0.000761 0.015224 -0.055820 -0.239398 0.491366 -0.190820 3 F 0.041174 -0.144315 -0.732053 -0.005040 -0.012630 0.063151 4 O -0.457514 0.595812 0.091848 0.086842 0.033161 0.007798 5 H 0.217228 -0.051863 -0.029524 -0.086375 -0.064695 0.015581 6 N 0.020071 0.056484 -0.037954 -0.012212 0.011312 -0.001621 7 N -0.587860 -0.082751 0.265847 0.203744 0.020178 0.055604 8 N -0.221528 -1.160076 0.306355 0.297675 -0.069795 -0.007789 9 N -0.059100 0.280835 0.239694 0.037110 0.004934 0.002143 10 N -0.000000 0.000002 0.000000 -0.000000 0.000000 -0.000000 11 C -0.027750 0.146952 -0.079264 -0.027791 0.034923 0.000972 12 C -0.453881 -0.447004 0.380198 0.222209 -0.075251 0.040351 13 C 13.279852 -1.527142 -3.430136 -2.097362 -0.189933 -0.288792 14 C -1.527142 22.394599 2.319852 -0.406869 1.527393 -0.837040 15 C -3.430136 2.319852 19.410325 1.741968 -2.318288 -0.975244 16 C -2.097362 -0.406869 1.741968 12.236869 -1.838473 -1.400426 17 C -0.189933 1.527393 -2.318288 -1.838473 13.693232 -1.201271 18 C -0.288792 -0.837040 -0.975244 -1.400426 -1.201271 9.249430 19 C -0.888485 -0.525723 0.339949 0.435169 1.891378 -0.978308 20 C -0.033938 -5.778953 -4.878155 -0.944413 -4.389641 2.120673 21 C 1.078251 -3.099884 -3.907410 -1.194518 -0.416352 -0.073496 22 C 1.616599 -4.576297 -4.093561 -1.028314 -0.228671 0.003096 23 C 0.107067 0.011066 -0.268872 0.131141 0.037032 -0.004564 24 C 0.083522 -2.617135 0.432494 -0.220365 -0.064729 0.004467 25 C -0.000076 -0.197826 0.048541 -0.018017 -0.006173 0.002635 26 C -0.001083 -0.133910 0.031051 -0.000156 -0.000698 0.000643 27 C -0.003003 0.041896 0.005085 0.001425 0.000144 0.000030 28 C -0.000325 -0.011671 -0.000025 -0.000241 -0.000151 0.000096 29 C -0.000051 0.048002 0.005593 0.002837 0.000602 -0.000398 30 C -0.016157 0.047275 -0.005469 -0.006737 -0.003615 0.000590 31 C 0.000053 -0.000427 -0.000224 0.000034 0.000000 0.000001 32 H 0.010043 -0.004566 0.001835 0.000333 -0.006800 -0.004332 33 H -0.007018 0.017556 0.019744 -0.012388 -0.012700 0.001453 34 H -0.078056 -0.107449 -0.227001 0.434363 0.075550 -0.074434 35 H -0.002231 -0.010464 -0.010715 -0.098316 -0.243003 0.534592 36 H -0.029796 -0.236190 -0.072441 -0.040028 -0.025540 0.013436 37 H -0.006823 0.008298 -0.008638 0.005084 0.001155 -0.000179 38 H 0.001564 -0.004637 0.000646 -0.000705 -0.000136 0.000020 39 H -0.000042 0.000406 -0.000009 0.000012 0.000002 -0.000001 40 H 0.000056 0.000847 0.000389 0.000049 0.000026 -0.000019 41 H 0.000174 -0.008481 -0.008298 -0.001428 -0.001069 0.000203 42 H 0.287408 -0.055913 -0.155473 -0.008740 0.014393 -0.005297 43 H 0.528200 0.120175 -0.004775 0.044265 0.029927 -0.006344 19 20 21 22 23 24 1 S 0.089606 0.259711 -0.606269 -1.525560 -5.028457 3.596298 2 F 0.026683 -0.010290 0.004766 -0.000078 0.000033 -0.000060 3 F -0.241600 0.843988 0.136582 0.089406 0.000955 -0.008611 4 O 0.065613 0.053403 -0.115650 -0.438672 0.013046 -0.092039 5 H -0.045400 -0.035422 0.012874 0.116791 0.010821 0.083985 6 N -0.000240 -0.003789 0.022713 0.019559 -0.000259 0.000606 7 N -0.011005 0.196433 -0.067312 -0.075953 -0.000241 -0.003536 8 N 0.203856 0.067586 -0.199948 -0.528172 -0.003270 -0.032746 9 N -0.014381 -0.035214 -0.034775 -1.070972 -0.327052 0.551361 10 N -0.000000 -0.000000 0.000019 -0.000027 0.000038 -0.006241 11 C 0.033940 -0.026382 0.025699 0.036118 0.001091 0.001915 12 C -0.049962 0.104233 -0.276037 -0.213250 -0.002299 -0.007597 13 C -0.888485 -0.033938 1.078251 1.616599 0.107067 0.083522 14 C -0.525723 -5.778953 -3.099884 -4.576297 0.011066 -2.617135 15 C 0.339949 -4.878155 -3.907410 -4.093561 -0.268872 0.432494 16 C 0.435169 -0.944413 -1.194518 -1.028314 0.131141 -0.220365 17 C 1.891378 -4.389641 -0.416352 -0.228671 0.037032 -0.064729 18 C -0.978308 2.120673 -0.073496 0.003096 -0.004564 0.004467 19 C 14.960960 -9.172697 -0.139791 0.015538 -0.021357 -0.082244 20 C -9.172697 25.472521 1.631513 1.524702 -0.097727 0.063013 21 C -0.139791 1.631513 11.522569 0.472092 0.498756 0.932167 22 C 0.015538 1.524702 0.472092 23.359549 0.849225 -6.785403 23 C -0.021357 -0.097727 0.498756 0.849225 18.508821 -6.849356 24 C -0.082244 0.063013 0.932167 -6.785403 -6.849356 17.575489 25 C -0.012941 0.023835 -0.021758 -0.325388 -1.194267 1.087076 26 C -0.003603 -0.001940 0.221669 -1.775953 1.100563 -0.418420 27 C 0.000084 -0.001736 0.024698 0.616326 -0.415818 0.117213 28 C 0.000240 0.002547 -0.028687 -0.123541 -0.204100 -0.733174 29 C 0.004848 -0.009270 0.099953 -0.361333 0.300137 0.067606 30 C 0.015434 0.031608 -0.398181 0.007104 -2.462138 0.231444 31 C 0.000004 0.000023 -0.002790 0.036139 -0.017585 0.351658 32 H 0.006069 -0.004609 0.001097 0.000768 0.000030 0.000043 33 H -0.005244 0.010567 0.010536 0.004141 -0.002448 0.001341 34 H 0.073899 0.063290 0.052583 0.030928 0.004067 -0.011206 35 H -0.068022 0.123721 -0.003334 -0.004401 -0.000002 -0.000364 36 H 0.119224 0.170416 0.261683 0.086408 -0.033213 -0.044234 37 H 0.000635 0.000145 0.007357 0.168764 0.629971 -0.249013 38 H -0.000187 -0.000031 0.002744 -0.080787 -0.060783 -0.003462 39 H 0.000007 -0.000006 0.000024 0.007308 0.015953 0.003571 40 H -0.000191 -0.000355 0.002415 0.003862 0.005459 0.001984 41 H 0.003329 0.004980 -0.007585 -0.015827 0.004209 0.023778 42 H 0.003489 0.016316 0.182312 0.120927 0.001703 0.018566 43 H -0.022326 -0.117503 -0.141142 -0.097756 0.046210 -0.058767 25 26 27 28 29 30 1 S 0.424509 -0.530780 -0.283024 -0.027415 0.105923 0.716806 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000003 3 F -0.000452 0.000006 0.000006 -0.000006 -0.000063 0.000097 4 O -0.000166 -0.002693 -0.000075 0.000027 0.000477 0.004064 5 H 0.009124 0.007845 0.000947 0.000021 -0.001748 -0.006294 6 N 0.000007 0.000003 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000030 -0.000009 0.000002 0.000000 0.000002 0.000047 8 N -0.001179 -0.000388 0.000016 0.000007 0.000133 0.001544 9 N -0.443959 -0.237357 -0.053771 0.008676 0.184034 0.498799 10 N 0.045236 0.046754 -0.040764 1.046019 0.037502 0.004470 11 C 0.000022 0.000031 -0.000000 0.000001 0.000001 0.000005 12 C -0.000535 -0.000248 -0.000001 0.000004 0.000107 0.000788 13 C -0.000076 -0.001083 -0.003003 -0.000325 -0.000051 -0.016157 14 C -0.197826 -0.133910 0.041896 -0.011671 0.048002 0.047275 15 C 0.048541 0.031051 0.005085 -0.000025 0.005593 -0.005469 16 C -0.018017 -0.000156 0.001425 -0.000241 0.002837 -0.006737 17 C -0.006173 -0.000698 0.000144 -0.000151 0.000602 -0.003615 18 C 0.002635 0.000643 0.000030 0.000096 -0.000398 0.000590 19 C -0.012941 -0.003603 0.000084 0.000240 0.004848 0.015434 20 C 0.023835 -0.001940 -0.001736 0.002547 -0.009270 0.031608 21 C -0.021758 0.221669 0.024698 -0.028687 0.099953 -0.398181 22 C -0.325388 -1.775953 0.616326 -0.123541 -0.361333 0.007104 23 C -1.194267 1.100563 -0.415818 -0.204100 0.300137 -2.462138 24 C 1.087076 -0.418420 0.117213 -0.733174 0.067606 0.231444 25 C 9.880874 1.243106 -2.505014 0.556137 -1.913337 0.555308 26 C 1.243106 9.627418 -0.457008 0.774357 -0.835980 -0.887027 27 C -2.505014 -0.457008 11.608260 -1.078698 -2.067951 -0.487845 28 C 0.556137 0.774357 -1.078698 16.029508 0.207542 -0.065485 29 C -1.913337 -0.835980 -2.067951 0.207542 11.773585 -1.035814 30 C 0.555308 -0.887027 -0.487845 -0.065485 -1.035814 9.489826 31 C -2.056977 -1.682752 1.376215 -12.395605 -0.452012 -0.293181 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000002 33 H 0.000141 -0.000029 -0.000002 -0.000002 -0.000009 0.000001 34 H -0.001377 -0.000497 -0.000076 0.000027 0.000076 0.000618 35 H 0.000044 0.000006 0.000002 0.000000 -0.000011 -0.000025 36 H 0.065695 0.011675 0.005900 -0.000893 -0.039863 -0.029676 37 H -0.085998 -0.009807 0.040634 0.001596 -0.000253 -0.068343 38 H -0.040639 0.516002 0.014454 -0.009213 -0.048777 0.005186 39 H 0.067466 -0.039901 0.254587 0.009606 0.082102 0.013557 40 H 0.051163 0.030709 0.063992 -0.023555 0.281298 -0.035145 41 H -0.100145 -0.023869 -0.042709 -0.041581 0.078655 0.430583 42 H -0.000324 0.000554 -0.000238 -0.000043 -0.000378 -0.001466 43 H -0.002869 0.000062 0.000469 -0.000281 0.000086 -0.004299 31 32 33 34 35 36 1 S -0.019135 0.000159 0.001834 0.015264 0.000052 0.020678 2 F -0.000000 -0.000133 -0.000082 -0.023705 -0.007150 -0.000329 3 F -0.000000 -0.000094 -0.000025 0.001931 0.004125 0.014129 4 O 0.000002 -0.000194 -0.004122 0.010727 -0.000210 0.024293 5 H 0.000009 0.000263 -0.001132 -0.045514 -0.000586 0.011304 6 N -0.000000 -0.076250 -0.058158 0.002451 -0.000175 -0.000880 7 N 0.000000 -0.084569 0.013084 0.002566 0.002134 -0.000535 8 N -0.000000 0.013840 -0.106758 0.019211 -0.000582 -0.007066 9 N -0.003633 -0.000004 -0.000294 0.000753 0.000058 -0.067830 10 N -0.890765 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.446784 0.028094 0.010397 0.000077 0.001200 12 C 0.000000 0.021122 0.431019 -0.015356 0.000341 -0.003476 13 C 0.000053 0.010043 -0.007018 -0.078056 -0.002231 -0.029796 14 C -0.000427 -0.004566 0.017556 -0.107449 -0.010464 -0.236190 15 C -0.000224 0.001835 0.019744 -0.227001 -0.010715 -0.072441 16 C 0.000034 0.000333 -0.012388 0.434363 -0.098316 -0.040028 17 C 0.000000 -0.006800 -0.012700 0.075550 -0.243003 -0.025540 18 C 0.000001 -0.004332 0.001453 -0.074434 0.534592 0.013436 19 C 0.000004 0.006069 -0.005244 0.073899 -0.068022 0.119224 20 C 0.000023 -0.004609 0.010567 0.063290 0.123721 0.170416 21 C -0.002790 0.001097 0.010536 0.052583 -0.003334 0.261683 22 C 0.036139 0.000768 0.004141 0.030928 -0.004401 0.086408 23 C -0.017585 0.000030 -0.002448 0.004067 -0.000002 -0.033213 24 C 0.351658 0.000043 0.001341 -0.011206 -0.000364 -0.044234 25 C -2.056977 0.000001 0.000141 -0.001377 0.000044 0.065695 26 C -1.682752 0.000001 -0.000029 -0.000497 0.000006 0.011675 27 C 1.376215 -0.000000 -0.000002 -0.000076 0.000002 0.005900 28 C -12.395605 0.000000 -0.000002 0.000027 0.000000 -0.000893 29 C -0.452012 0.000000 -0.000009 0.000076 -0.000011 -0.039863 30 C -0.293181 0.000002 0.000001 0.000618 -0.000025 -0.029676 31 C 23.959987 0.000000 -0.000000 0.000001 -0.000000 -0.000925 32 H 0.000000 0.489886 0.000517 -0.000439 -0.000237 0.000235 33 H -0.000000 0.000517 0.495048 -0.002660 0.000023 -0.000456 34 H 0.000001 -0.000439 -0.002660 0.611383 -0.001216 -0.008515 35 H -0.000000 -0.000237 0.000023 -0.001216 0.560118 0.000091 36 H -0.000925 0.000235 -0.000456 -0.008515 0.000091 0.580847 37 H 0.004335 -0.000000 -0.000212 0.000643 -0.000003 0.000137 38 H 0.032499 0.000000 0.000017 -0.000064 0.000000 -0.000073 39 H -0.122799 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 40 H -0.089687 -0.000000 0.000000 -0.000003 0.000000 0.001050 41 H 0.038766 0.000000 0.000002 0.000089 -0.000019 -0.012525 42 H 0.000016 -0.000663 0.002191 0.007344 -0.001021 -0.031212 43 H -0.000010 0.000399 -0.009097 -0.004147 0.000246 -0.001738 37 38 39 40 41 42 1 S -0.241680 0.050997 -0.001838 -0.000990 0.009896 -0.010818 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000087 3 F -0.000006 0.000004 -0.000000 0.000002 0.000044 -0.025069 4 O -0.000505 0.000047 0.000001 -0.000001 0.000091 0.002420 5 H -0.002434 0.000389 0.000001 0.000007 -0.000068 -0.004713 6 N 0.000001 -0.000000 -0.000000 -0.000000 0.000002 0.008569 7 N 0.000036 -0.000004 0.000000 0.000000 -0.000013 0.004845 8 N 0.000218 -0.000034 0.000000 -0.000003 0.000163 -0.042829 9 N -0.007712 0.003715 -0.000082 -0.000676 0.009502 -0.007133 10 N 0.000002 -0.000380 0.001148 0.001153 -0.000641 -0.000000 11 C 0.000029 0.000000 -0.000000 -0.000000 0.000004 0.004529 12 C -0.000017 -0.000011 0.000000 -0.000000 0.000013 -0.015120 13 C -0.006823 0.001564 -0.000042 0.000056 0.000174 0.287408 14 C 0.008298 -0.004637 0.000406 0.000847 -0.008481 -0.055913 15 C -0.008638 0.000646 -0.000009 0.000389 -0.008298 -0.155473 16 C 0.005084 -0.000705 0.000012 0.000049 -0.001428 -0.008740 17 C 0.001155 -0.000136 0.000002 0.000026 -0.001069 0.014393 18 C -0.000179 0.000020 -0.000001 -0.000019 0.000203 -0.005297 19 C 0.000635 -0.000187 0.000007 -0.000191 0.003329 0.003489 20 C 0.000145 -0.000031 -0.000006 -0.000355 0.004980 0.016316 21 C 0.007357 0.002744 0.000024 0.002415 -0.007585 0.182312 22 C 0.168764 -0.080787 0.007308 0.003862 -0.015827 0.120927 23 C 0.629971 -0.060783 0.015953 0.005459 0.004209 0.001703 24 C -0.249013 -0.003462 0.003571 0.001984 0.023778 0.018566 25 C -0.085998 -0.040639 0.067466 0.051163 -0.100145 -0.000324 26 C -0.009807 0.516002 -0.039901 0.030709 -0.023869 0.000554 27 C 0.040634 0.014454 0.254587 0.063992 -0.042709 -0.000238 28 C 0.001596 -0.009213 0.009606 -0.023555 -0.041581 -0.000043 29 C -0.000253 -0.048777 0.082102 0.281298 0.078655 -0.000378 30 C -0.068343 0.005186 0.013557 -0.035145 0.430583 -0.001466 31 C 0.004335 0.032499 -0.122799 -0.089687 0.038766 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000663 33 H -0.000212 0.000017 -0.000000 0.000000 0.000002 0.002191 34 H 0.000643 -0.000064 -0.000000 -0.000003 0.000089 0.007344 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000019 -0.001021 36 H 0.000137 -0.000073 0.000005 0.001050 -0.012525 -0.031212 37 H 0.471341 -0.034575 0.005498 -0.000541 0.002660 0.000113 38 H -0.034575 0.621087 -0.039385 0.004327 -0.008319 -0.000032 39 H 0.005498 -0.039385 0.512059 -0.004540 0.003936 0.000000 40 H -0.000541 0.004327 -0.004540 0.504915 -0.028250 -0.000024 41 H 0.002660 -0.008319 0.003936 -0.028250 0.503722 0.000647 42 H 0.000113 -0.000032 0.000000 -0.000024 0.000647 0.473862 43 H -0.000148 0.000218 -0.000006 0.000048 -0.000850 -0.031605 43 1 S -0.041019 2 F 0.000008 3 F 0.008660 4 O 0.002335 5 H 0.003277 6 N 0.000280 7 N -0.013278 8 N -0.012501 9 N 0.004461 10 N 0.000000 11 C -0.008686 12 C 0.000479 13 C 0.528200 14 C 0.120175 15 C -0.004775 16 C 0.044265 17 C 0.029927 18 C -0.006344 19 C -0.022326 20 C -0.117503 21 C -0.141142 22 C -0.097756 23 C 0.046210 24 C -0.058767 25 C -0.002869 26 C 0.000062 27 C 0.000469 28 C -0.000281 29 C 0.000086 30 C -0.004299 31 C -0.000010 32 H 0.000399 33 H -0.009097 34 H -0.004147 35 H 0.000246 36 H -0.001738 37 H -0.000148 38 H 0.000218 39 H -0.000006 40 H 0.000048 41 H -0.000850 42 H -0.031605 43 H 0.539019 Mulliken charges: 1 1 S -0.471887 2 F -0.169762 3 F -0.104457 4 O -0.157200 5 H 0.231783 6 N -0.177510 7 N -0.089940 8 N 0.099757 9 N 0.271489 10 N -0.185422 11 C -0.115618 12 C 0.017015 13 C -0.638146 14 C 0.732821 15 C 1.433756 16 C -0.068291 17 C -0.583791 18 C -0.062071 19 C -0.006247 20 C -1.243149 21 C -0.470154 22 C 0.164565 23 C 0.716414 24 C -0.940896 25 C 0.868464 26 C -0.568345 27 C -0.734651 28 C 2.108279 29 C -0.513855 30 C -0.248248 31 C -1.771235 32 H 0.189464 33 H 0.185527 34 H 0.183550 35 H 0.226454 36 H 0.299023 37 H 0.368233 38 H 0.078319 39 H 0.231360 40 H 0.230228 41 H 0.186232 42 H 0.247821 43 H 0.250322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.471887 2 F -0.169762 3 F -0.104457 4 O 0.074583 6 N -0.177510 7 N -0.089940 8 N 0.099757 9 N 0.271489 10 N -0.185422 11 C 0.073846 12 C 0.202542 13 C -0.140003 14 C 0.732821 15 C 1.433756 16 C 0.115258 17 C -0.583791 18 C 0.164383 19 C -0.006247 20 C -1.243149 21 C -0.171131 22 C 0.164565 23 C 1.084647 24 C -0.940896 25 C 0.868464 26 C -0.490026 27 C -0.503291 28 C 2.108279 29 C -0.283627 30 C -0.062015 31 C -1.771235 Electronic spatial extent (au): = 102053.4787 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -7.8715 Z= 5.0790 Tot= 9.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.0008 YY= -300.6890 ZZ= -195.8677 XY= -9.5718 XZ= 31.7043 YZ= -36.9823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8517 YY= -71.8365 ZZ= 32.9848 XY= -9.5718 XZ= 31.7043 YZ= -36.9823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.8527 YYY= -5564.7659 ZZZ= -5267.9072 XYY= -550.6252 XXY= -1444.9708 XXZ= -1204.0696 XZZ= -8.5277 YZZ= -2327.2935 YYZ= -2026.2746 XYZ= 153.6796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8191.7054 YYYY= -81090.5229 ZZZZ= -111435.2214 XXXY= -8581.0076 XXXZ= -5617.4855 YYYX= -10635.0730 YYYZ= -38110.7213 ZZZX= -1736.4979 ZZZY= -51563.3227 XXYY= -12825.0182 XXZZ= -12967.1608 YYZZ= -35655.4028 XXYZ= -9400.1498 YYXZ= -1318.7035 ZZXY= -484.7609 N-N= 2.788019030912D+03 E-N=-9.688898388312D+03 KE= 1.749282810498D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,2.1066884333,5.32787932 85,7.7150157421\F,-0.3889543069,7.452815101,1.4389519279\F,2.945205142 8,10.1887021652,4.7930516691\O,2.6923676173,5.9198570369,5.0196819124\ H,1.7526589528,5.7335260896,4.9040876783\N,5.2801966645,6.0508245574,1 .6439574845\N,4.9571033998,8.1169727575,2.5073239607\N,4.7770182888,7. 1656448176,3.4651594117\N,1.8754977386,7.7118637257,8.7530941721\N,-0. 0437040097,9.1644060207,15.9816473367\C,5.2544672922,7.399097972,1.439 9796695\C,4.9735839552,5.9419835885,2.9230855128\C,4.4124330924,7.5282 155766,4.8197493932\C,2.8964345658,7.3233673976,5.1203527189\C,1.99554 15576,8.1184669106,4.1007271266\C,1.1679545562,7.428204796,3.205945974 \C,0.408333401,8.1459242418,2.2952565263\C,0.3880965413,9.5410896312,2 .2778523805\C,1.2368431776,10.1961931414,3.1431943979\C,2.0311291212,9 .5116962678,4.012209727\C,2.5499312915,7.8307171442,6.469366168\C,2.17 78208113,7.1114747915,7.591083686\C,1.6775956406,5.4929482226,9.350878 307\C,1.6064888088,6.8383245646,9.7367318706\C,1.2543902617,7.32118566 91,11.0859364069\C,1.110131155,6.4385605911,12.1670691183\C,0.77634368 23,6.908728789,13.4284779018\C,0.5798409307,8.2822384021,13.6322560251 \C,0.7240524609,9.1735303059,12.5586162615\C,1.0589651276,8.6941285239 ,11.3013993551\C,0.2350437597,8.7708709029,14.9313254128\H,5.465329803 ,7.8595227426,0.4869583933\H,4.8828198706,5.0291007868,3.4894850327\H, 1.1380153882,6.3485092154,3.1544997091\H,-0.3261134435,10.0549463755,1 .6406470061\H,2.5779947435,8.904384778,6.6091113665\H,1.4873622401,4.6 181895477,9.9532384079\H,1.2658617696,5.3750505736,12.0366094567\H,0.6 69614834,6.2202603635,14.2570512557\H,0.5729461482,10.23410017,12.7154 09355\H,1.1709828792,9.3794308011,10.4719421079\H,4.6871935414,8.56903 44583,4.965324336\H,4.9734921139,6.9040311571,5.5172583379\\Version=ES 64L-G16RevA.03\HF=-1755.1117774\RMSD=8.562e-09\RMSF=6.059e-06\Dipole=- 0.0002212,-3.096872,1.9982248\Quadrupole=28.8852758,-53.4086621,24.523 3864,-7.1164128,23.5714047,-27.495443\PG=C01 [X(C21H13F2N5O1S1)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 15 hours 29 minutes 44.4 seconds. Elapsed time: 0 days 3 hours 52 minutes 40.3 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 14:07:44 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-37865.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1066884333,5.3278793285,7.7150157421 F,0,-0.3889543069,7.452815101,1.4389519279 F,0,2.9452051428,10.1887021652,4.7930516691 O,0,2.6923676173,5.9198570369,5.0196819124 H,0,1.7526589528,5.7335260896,4.9040876783 N,0,5.2801966645,6.0508245574,1.6439574845 N,0,4.9571033998,8.1169727575,2.5073239607 N,0,4.7770182888,7.1656448176,3.4651594117 N,0,1.8754977386,7.7118637257,8.7530941721 N,0,-0.0437040097,9.1644060207,15.9816473367 C,0,5.2544672922,7.399097972,1.4399796695 C,0,4.9735839552,5.9419835885,2.9230855128 C,0,4.4124330924,7.5282155766,4.8197493932 C,0,2.8964345658,7.3233673976,5.1203527189 C,0,1.9955415576,8.1184669106,4.1007271266 C,0,1.1679545562,7.428204796,3.205945974 C,0,0.408333401,8.1459242418,2.2952565263 C,0,0.3880965413,9.5410896312,2.2778523805 C,0,1.2368431776,10.1961931414,3.1431943979 C,0,2.0311291212,9.5116962678,4.012209727 C,0,2.5499312915,7.8307171442,6.469366168 C,0,2.1778208113,7.1114747915,7.591083686 C,0,1.6775956406,5.4929482226,9.350878307 C,0,1.6064888088,6.8383245646,9.7367318706 C,0,1.2543902617,7.3211856691,11.0859364069 C,0,1.110131155,6.4385605911,12.1670691183 C,0,0.7763436823,6.908728789,13.4284779018 C,0,0.5798409307,8.2822384021,13.6322560251 C,0,0.7240524609,9.1735303059,12.5586162615 C,0,1.0589651276,8.6941285239,11.3013993551 C,0,0.2350437597,8.7708709029,14.9313254128 H,0,5.465329803,7.8595227426,0.4869583933 H,0,4.8828198706,5.0291007868,3.4894850327 H,0,1.1380153882,6.3485092154,3.1544997091 H,0,-0.3261134435,10.0549463755,1.6406470061 H,0,2.5779947435,8.904384778,6.6091113665 H,0,1.4873622401,4.6181895477,9.9532384079 H,0,1.2658617696,5.3750505736,12.0366094567 H,0,0.669614834,6.2202603635,14.2570512557 H,0,0.5729461482,10.23410017,12.715409355 H,0,1.1709828792,9.3794308011,10.4719421079 H,0,4.6871935414,8.5690344583,4.965324336 H,0,4.9734921139,6.9040311571,5.5172583379 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7893 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6992 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3599 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3797 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.965 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4218 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3639 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3199 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3619 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3202 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3527 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4489 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3424 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3428 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1557 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.559 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0913 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5759 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4823 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3965 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3862 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0813 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3954 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3778 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0864 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3618 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3835 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0831 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4014 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.079 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4756 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4031 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3869 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0827 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4024 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0825 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4028 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4301 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3866 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0827 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8474 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.8074 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8314 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.6234 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3189 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0634 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.6116 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.8463 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.8899 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.3766 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7323 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.336 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7635 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9005 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 113.0833 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5425 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.9693 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.2437 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.5502 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4108 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8098 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.7266 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.6379 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.3981 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9654 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.4099 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1619 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9923 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.7884 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.229 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.6018 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.0702 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.104 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5529 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.2635 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.2978 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.3256 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.2625 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.4046 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.0702 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.0607 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.8054 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.5215 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7855 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.6903 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.142 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.8078 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9976 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7855 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2122 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9987 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3735 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3126 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3091 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5477 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5852 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.8671 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8162 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6807 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5009 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8608 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2815 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8575 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.7794 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0276 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.193 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.9406 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8144 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.245 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7355 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1839 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0805 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.929 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9914 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3524 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 177.0382 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0855 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.2805 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.5078 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -40.7374 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 78.2909 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1776 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7726 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2001 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7762 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0512 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.2372 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0798 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6822 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1674 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.81 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.2624 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.7151 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 101.2443 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.707 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.2111 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -77.7586 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 160.29 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 41.786 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7145 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7904 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7993 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9584 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.8972 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.0903 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.455 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.6789 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.3336 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.0311 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.46 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.4475 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.1878 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.433 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.6159 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.4185 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.7645 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.5161 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.301 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.3904 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.9729 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.1281 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.5087 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.5297 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.8336 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.4256 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.1165 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.1262 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.183 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.8724 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0311 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.3745 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.722 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8784 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1386 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.6452 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.615 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5317 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.2244 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.7742 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.4697 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1482 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.9351 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9647 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.0751 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6167 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.2334 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -177.0089 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.141 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.517 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7155 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.7878 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4107 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.0051 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.9248 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 7.8406 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.2296 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8801 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6721 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1895 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.2582 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8294 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0623 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2389 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8694 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0258 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8511 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.4338 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3915 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0923 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.975 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7338 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1989 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0435 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9704 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9761 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0378 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1239 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9853 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.862 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0287 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 2.106688 5.327879 7.715016 2 9 0 -0.388954 7.452815 1.438952 3 9 0 2.945205 10.188702 4.793052 4 8 0 2.692368 5.919857 5.019682 5 1 0 1.752659 5.733526 4.904088 6 7 0 5.280197 6.050825 1.643957 7 7 0 4.957103 8.116973 2.507324 8 7 0 4.777018 7.165645 3.465159 9 7 0 1.875498 7.711864 8.753094 10 7 0 -0.043704 9.164406 15.981647 11 6 0 5.254467 7.399098 1.439980 12 6 0 4.973584 5.941984 2.923086 13 6 0 4.412433 7.528216 4.819749 14 6 0 2.896435 7.323367 5.120353 15 6 0 1.995542 8.118467 4.100727 16 6 0 1.167955 7.428205 3.205946 17 6 0 0.408333 8.145924 2.295257 18 6 0 0.388097 9.541090 2.277852 19 6 0 1.236843 10.196193 3.143194 20 6 0 2.031129 9.511696 4.012210 21 6 0 2.549931 7.830717 6.469366 22 6 0 2.177821 7.111475 7.591084 23 6 0 1.677596 5.492948 9.350878 24 6 0 1.606489 6.838325 9.736732 25 6 0 1.254390 7.321186 11.085936 26 6 0 1.110131 6.438561 12.167069 27 6 0 0.776344 6.908729 13.428478 28 6 0 0.579841 8.282238 13.632256 29 6 0 0.724052 9.173530 12.558616 30 6 0 1.058965 8.694129 11.301399 31 6 0 0.235044 8.770871 14.931325 32 1 0 5.465330 7.859523 0.486958 33 1 0 4.882820 5.029101 3.489485 34 1 0 1.138015 6.348509 3.154500 35 1 0 -0.326113 10.054946 1.640647 36 1 0 2.577995 8.904385 6.609111 37 1 0 1.487362 4.618190 9.953238 38 1 0 1.265862 5.375051 12.036609 39 1 0 0.669615 6.220260 14.257051 40 1 0 0.572946 10.234100 12.715409 41 1 0 1.170983 9.379431 10.471942 42 1 0 4.687194 8.569034 4.965324 43 1 0 4.973492 6.904031 5.517258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080435 0.000000 3 F 5.733113 5.463669 0.000000 4 O 2.821043 4.966501 4.282327 0.000000 5 H 2.862028 4.421496 4.613360 0.964953 0.000000 6 N 6.888509 5.843533 5.700089 4.255529 4.813798 7 N 6.559265 5.492072 3.682981 4.033397 4.657656 8 N 5.345028 5.556551 3.775939 2.883452 3.642558 9 N 2.610448 7.661039 4.791757 4.221011 4.329406 10 N 9.363777 14.647141 11.626153 11.754908 11.734998 11 C 7.319463 5.643677 4.935350 4.644004 5.199696 12 C 5.617723 5.765595 5.064160 3.098412 3.787107 13 C 4.305869 5.872716 3.038365 2.363348 3.209739 14 C 3.367187 4.935914 2.884380 1.421837 1.970429 15 C 4.567583 3.635101 2.380556 2.482726 2.528304 16 C 5.062045 2.355173 3.646624 2.808663 2.469312 17 C 6.340314 1.359899 4.104588 4.194601 3.799063 18 C 7.089954 2.380851 3.644782 5.093193 4.822518 19 C 6.734884 3.615769 2.374992 4.891504 4.825164 20 C 5.587558 4.088698 1.379705 3.788607 3.891987 21 C 2.830601 5.838230 2.919994 2.402761 2.735681 22 C 1.789310 6.674846 4.229325 2.880420 3.049500 23 C 1.699239 8.408941 6.665637 4.468923 4.453926 24 C 2.572738 8.556433 6.120226 4.926792 4.959475 25 C 4.007841 9.786839 7.119122 6.389910 6.401889 26 C 4.695479 10.879727 8.473912 7.338778 7.325354 27 C 6.075570 12.058303 9.488560 8.680833 8.660226 28 C 6.787727 12.259819 9.346715 9.177148 9.168007 29 C 6.337285 11.306926 8.140521 8.443707 8.454790 30 C 5.029066 10.045158 6.939037 7.058651 7.083218 31 C 8.211722 13.570954 10.589609 10.602235 10.586506 32 H 8.362685 5.945111 5.506228 5.656607 6.149375 33 H 5.064710 6.153916 5.663490 2.816564 3.506454 34 H 4.772664 2.548378 4.549491 2.465493 1.953727 35 H 8.072276 2.610693 4.545005 6.134172 5.800518 36 H 3.773135 6.135176 2.254415 3.383308 3.693593 37 H 2.428346 9.167810 7.731975 5.242743 5.177671 38 H 4.402884 10.925469 8.857797 7.181156 7.158096 39 H 6.757200 12.920659 10.511619 9.461013 9.428034 40 H 7.171283 11.654153 8.270032 9.073525 9.091954 41 H 4.989114 9.366972 6.004380 6.634034 6.680716 42 H 4.972414 6.280806 2.384853 3.316689 4.081097 43 H 3.941187 6.759407 3.927784 2.533715 3.481354 6 7 8 9 10 6 N 0.000000 7 N 2.262468 0.000000 8 N 2.193807 1.361949 0.000000 9 N 8.055486 6.976392 6.056355 0.000000 10 N 15.607936 14.410502 13.560858 7.618740 0.000000 11 C 1.363859 1.320225 2.093755 8.062066 15.577132 12 C 1.319858 2.214432 1.352712 6.835175 14.355599 13 C 3.608511 2.447573 1.448894 4.684119 12.129396 14 C 4.403068 3.421123 2.510206 3.793422 11.401823 15 C 4.593454 3.363002 3.008061 4.671644 12.099949 16 C 4.609503 3.914093 3.627874 5.599280 12.949944 17 C 5.343097 4.553803 4.627637 6.636614 13.731676 18 C 6.042881 4.791304 5.129822 6.891095 13.715770 19 C 5.981680 4.309040 4.671266 6.168529 12.943348 20 C 5.304969 3.573690 3.652825 5.073421 12.152900 21 C 5.822966 4.644803 3.798354 2.384198 9.949330 22 C 6.791025 5.880480 4.876681 1.342436 8.919151 23 C 8.525643 8.029627 6.859010 2.306534 7.772360 24 C 8.922403 8.070062 7.035056 1.342751 6.865330 25 C 10.342722 9.377417 8.396984 2.445518 5.389851 26 C 11.325885 10.532186 9.470900 3.723213 4.828310 27 C 12.644984 11.756284 10.739605 4.869536 3.504174 28 C 13.068736 11.956247 11.055900 5.080381 2.585859 29 C 12.232723 10.957350 10.156234 4.236071 3.508087 30 C 10.866096 9.636615 8.807204 2.850514 4.831331 31 C 14.470880 13.307188 12.437011 6.479439 1.155745 32 H 2.155066 2.099155 3.134473 9.013196 16.496592 33 H 2.146579 3.241159 2.139300 6.629237 14.050819 34 H 4.419052 4.258137 3.742534 5.809206 13.185653 35 H 6.889392 5.693791 6.141568 7.805385 14.371399 36 H 6.332255 4.806749 4.212286 2.551915 9.735777 37 H 9.245658 8.928731 7.707563 3.340930 7.704152 38 H 11.161486 10.580675 9.434204 4.076006 5.624722 39 H 13.430425 12.650540 11.585743 5.828600 3.485835 40 H 12.737152 11.309645 10.613989 4.874244 3.491821 41 H 10.290703 8.908628 8.185313 2.496309 5.646109 42 H 4.210049 2.513758 2.056226 4.794536 12.003967 43 H 3.978001 3.245181 2.078017 4.552010 11.823070 11 12 13 14 15 11 C 0.000000 12 C 2.098018 0.000000 13 C 3.485475 2.535420 0.000000 14 C 4.371636 3.324267 1.559031 0.000000 15 C 4.268216 3.872035 2.589740 1.575890 0.000000 16 C 4.451861 4.095324 3.625052 2.581392 1.400712 17 C 4.977375 5.108134 4.773619 3.853364 2.404102 18 C 5.382539 5.864860 5.167996 4.392022 2.816133 19 C 5.183241 5.666567 4.473624 3.862192 2.410278 20 C 4.633503 4.752587 3.202643 2.601061 1.396492 21 C 5.726739 4.692282 2.506323 1.482331 2.449612 22 C 6.883644 5.565448 3.584335 2.581824 3.637286 23 C 8.888742 7.237520 5.670342 4.767950 5.878650 24 C 9.080656 7.652877 5.703156 4.817695 5.792640 25 C 10.442757 9.075612 7.020057 6.187447 7.069520 26 C 11.539870 10.031156 8.128693 7.323249 8.286852 27 C 12.806957 11.354061 9.365635 8.584384 9.484558 28 C 13.087539 11.809661 9.639377 8.873474 9.637483 29 C 12.136612 11.015665 8.729334 7.966813 8.617757 30 C 10.794765 9.648559 7.390324 6.592467 7.284109 31 C 14.460041 13.215680 11.010847 10.268079 10.992126 32 H 1.079214 3.139026 4.471178 5.324944 5.016553 33 H 3.155231 1.078147 2.869920 3.445158 4.272491 34 H 4.581320 3.863988 3.858312 2.811933 2.182532 35 H 6.183581 6.829927 6.240584 5.473088 3.897695 36 H 6.012430 5.301081 2.908749 2.194863 2.692380 37 H 9.715972 7.957966 6.586122 5.714915 6.838280 38 H 11.501926 9.855198 8.162114 7.368128 8.428345 39 H 13.663376 12.126845 10.236313 9.468624 10.416918 40 H 12.533523 11.561898 9.187215 8.459069 8.984010 41 H 10.108062 9.124750 6.773572 5.986993 6.546931 42 H 3.757473 3.339784 1.086273 2.186901 2.862784 43 H 4.116824 2.766816 1.091289 2.155817 3.514200 16 17 18 19 20 16 C 0.000000 17 C 1.386182 0.000000 18 C 2.435943 1.395421 0.000000 19 C 2.769556 2.368339 1.377806 0.000000 20 C 2.395009 2.728869 2.389229 1.361842 0.000000 21 C 3.566761 4.702020 5.016741 4.287551 3.021997 22 C 4.511051 5.678640 6.110366 5.494055 4.311719 23 C 6.462596 7.644024 8.250936 7.800648 6.691540 24 C 6.572019 7.649899 8.026475 7.408553 6.332250 25 C 7.881191 8.869727 9.124735 8.447078 7.445755 26 C 9.015790 10.042923 10.389592 9.775795 8.763226 27 C 10.243211 11.207796 11.463704 10.807707 9.849672 28 C 10.477747 11.339116 11.425583 10.682476 9.806278 29 C 9.524476 10.319506 10.292817 9.484670 8.652391 30 C 8.194560 9.046240 9.088004 8.297237 7.399041 31 C 11.838817 12.652700 12.677817 11.916173 11.090619 32 H 5.103564 5.378214 5.640325 5.513231 5.191417 33 H 4.431289 5.582275 6.482950 6.333396 5.338450 34 H 1.081335 2.121659 3.394622 3.848970 3.396921 35 H 3.403259 2.147625 1.086359 2.172656 3.387628 36 H 3.968483 4.887948 4.894982 3.934468 2.722460 37 H 7.316021 8.500230 9.184491 8.806451 7.716081 38 H 9.066733 10.164008 10.647051 10.116180 9.060268 39 H 11.128091 12.118621 12.434161 11.817259 10.846384 40 H 9.932622 10.628601 10.462171 9.595285 8.854030 41 H 7.523430 8.304298 8.232992 7.374414 6.518089 42 H 4.096578 5.061317 5.162328 4.227614 2.975184 43 H 4.483195 5.724008 6.202716 5.516979 4.209820 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 3.811725 2.442689 0.000000 24 C 3.542683 2.237149 1.401420 0.000000 25 C 4.821905 3.620870 2.555774 1.475629 0.000000 26 C 6.039449 4.746832 3.024422 2.512513 1.403099 27 C 7.240505 6.006698 4.409479 3.784585 2.426139 28 C 7.442588 6.357672 5.226414 4.279486 2.803994 29 C 6.497380 5.571525 4.974486 3.767613 2.425124 30 C 5.130010 4.186057 3.799315 2.488368 1.403420 31 C 8.823114 7.772202 6.630771 5.709588 4.234108 32 H 6.655042 7.863580 9.925557 10.074314 11.417537 33 H 4.708621 5.336330 6.696607 7.282563 8.724977 34 H 3.895996 4.620237 6.278395 6.617036 7.991704 35 H 6.044449 7.095168 9.180106 8.923463 9.959163 36 H 1.083087 2.083011 4.468322 3.872265 4.929545 37 H 4.856619 3.503281 1.078995 2.233845 2.939978 38 H 6.218789 4.858965 2.719665 2.747114 2.165953 39 H 8.171732 6.892320 5.061180 4.657577 3.407340 40 H 6.978379 6.211693 5.917672 4.633791 3.406555 41 H 4.507841 3.802196 4.076541 2.680936 2.149493 42 H 2.715722 3.913572 6.144353 5.937376 7.127633 43 H 2.763857 3.487056 5.248879 5.398610 6.709390 26 27 28 29 30 26 C 0.000000 27 C 1.386948 0.000000 28 C 2.413945 1.402379 0.000000 29 C 2.789700 2.426668 1.402819 0.000000 30 C 2.416524 2.791414 2.414975 1.386574 0.000000 31 C 3.721097 2.453391 1.430115 2.455812 3.723050 32 H 12.546389 13.797591 14.030165 13.035768 11.707466 33 H 9.566620 10.916947 11.488008 10.803739 9.438236 34 H 9.013062 10.295595 10.669313 9.827997 8.478216 35 H 11.222594 12.250186 12.155737 11.003717 9.853954 36 H 6.255062 7.330235 7.328318 6.237479 4.936520 37 H 2.890865 4.222488 5.271055 5.302996 4.314434 38 H 1.082740 2.128167 3.386511 3.872273 3.405821 39 H 2.147029 1.082550 2.156428 3.407264 3.873951 40 H 3.872385 3.407042 2.156483 1.082694 2.146428 41 H 3.394978 3.873140 3.397185 2.143910 1.081752 42 H 8.318619 9.469759 9.595223 8.586617 7.302434 43 H 7.704687 8.955639 9.330424 8.531652 7.210011 31 32 33 34 35 31 C 0.000000 32 H 15.389158 0.000000 33 H 12.904200 4.167226 0.000000 34 H 12.057231 5.303262 3.984547 0.000000 35 H 13.364351 6.300135 7.470630 4.262992 0.000000 36 H 8.646762 6.849029 5.482893 4.532150 5.868839 37 H 6.602607 10.767587 7.312871 7.024165 10.096841 38 H 4.579690 12.538045 9.287379 8.936209 11.511379 39 H 2.673782 14.673156 11.623702 11.113168 13.223840 40 H 2.676846 13.383163 11.436114 10.335769 11.112640 41 H 4.597002 10.975037 9.025398 7.920387 8.982727 42 H 10.917122 4.600507 3.840248 4.561412 6.196343 43 H 10.703394 5.143810 2.763232 4.538955 7.283008 36 37 38 39 40 36 H 0.000000 37 H 5.544739 0.000000 38 H 6.605727 2.227630 0.000000 39 H 8.326910 4.664563 2.449541 0.000000 40 H 6.563173 6.324887 4.954923 4.300804 0.000000 41 H 4.138455 4.799851 4.300261 4.955681 2.474117 42 H 2.695035 7.122316 8.479983 10.392010 8.931030 43 H 3.306352 6.087372 7.654165 9.766006 9.070146 41 42 43 41 H 0.000000 42 H 6.583564 0.000000 43 H 6.718301 1.777311 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3078451 0.0579358 0.0547785 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.0190309119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.80D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-37865.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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1726 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2692 2010. Error on total polarization charges = 0.01133 SCF Done: E(RB3LYP) = -1755.11177739 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 753 NBasis= 759 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 753 NOA= 108 NOB= 108 NVA= 645 NVB= 645 **** Warning!!: The largest alpha MO coefficient is 0.13134812D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31034263D-01 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= 1.8819, EpsInf= 1.8904) 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= 1.8819, EpsInf= 1.8904) 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= 6.97D-14 1.00D-09 XBig12= 2.73D+03 2.51D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 8.49D+02 4.73D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 1.10D+01 4.06D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.89D-02 2.44D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.79D-04 1.43D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.72D-07 5.69D-05. 82 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 8.81D-10 2.13D-06. 3 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.15D-12 1.16D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 6.91D-14 1.43D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 5.78D-14 1.66D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 2.38D-13 3.73D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 4.43D-14 1.63D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 5.03D-14 1.59D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 6.74D-14 1.49D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 2.21D-14 8.83D-09. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 3.82D-14 1.04D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 1.37D-13 2.80D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 8.23D-14 1.93D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 3.64D-14 1.03D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 1.01D-13 1.84D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 7.02D-14 1.91D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 7.03D-14 1.73D-08. 2 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 2.20D-14 9.67D-09. 1 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 2.06D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 904 with 132 vectors. Isotropic polarizability for W= 0.000000 550.41 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 -- -88.93772 -24.69851 -24.69244 -19.17867 -14.41528 Alpha occ. eigenvalues -- -14.36326 -14.34910 -14.33378 -14.31698 -10.30358 Alpha occ. eigenvalues -- -10.28884 -10.27412 -10.26936 -10.26732 -10.26342 Alpha occ. eigenvalues -- -10.25043 -10.24950 -10.24944 -10.24553 -10.23473 Alpha occ. eigenvalues -- -10.23161 -10.22827 -10.22712 -10.22271 -10.22095 Alpha occ. eigenvalues -- -10.22018 -10.21384 -10.20338 -10.19523 -10.18006 Alpha occ. eigenvalues -- -8.02306 -5.98549 -5.98182 -5.97982 -1.23563 Alpha occ. eigenvalues -- -1.22600 -1.09736 -1.08731 -1.01838 -0.93577 Alpha occ. eigenvalues -- -0.92307 -0.90720 -0.88914 -0.86441 -0.85561 Alpha occ. eigenvalues -- -0.85287 -0.82544 -0.79444 -0.79244 -0.76736 Alpha occ. eigenvalues -- -0.75899 -0.73758 -0.69058 -0.68144 -0.65437 Alpha occ. eigenvalues -- -0.64785 -0.63488 -0.62847 -0.62191 -0.61008 Alpha occ. eigenvalues -- -0.59859 -0.58932 -0.57082 -0.56357 -0.55068 Alpha occ. eigenvalues -- -0.54394 -0.53461 -0.52323 -0.51801 -0.51040 Alpha occ. eigenvalues -- -0.50033 -0.48666 -0.48263 -0.47982 -0.47476 Alpha occ. eigenvalues -- -0.47099 -0.46536 -0.46163 -0.45354 -0.45139 Alpha occ. eigenvalues -- -0.44480 -0.44294 -0.43868 -0.43283 -0.42921 Alpha occ. eigenvalues -- -0.42563 -0.40831 -0.40530 -0.39766 -0.39386 Alpha occ. eigenvalues -- -0.38648 -0.38408 -0.38098 -0.36849 -0.35835 Alpha occ. eigenvalues -- -0.34616 -0.34239 -0.34224 -0.33409 -0.32733 Alpha occ. eigenvalues -- -0.30645 -0.29976 -0.29410 -0.28465 -0.27752 Alpha occ. eigenvalues -- -0.27462 -0.25526 -0.20745 Alpha virt. eigenvalues -- -0.17642 -0.09781 -0.05471 -0.04188 -0.03077 Alpha virt. eigenvalues -- -0.02733 -0.02236 -0.02014 -0.01431 -0.01073 Alpha virt. eigenvalues -- -0.00355 -0.00116 0.00658 0.00849 0.00952 Alpha virt. eigenvalues -- 0.01125 0.01715 0.01791 0.02232 0.02711 Alpha virt. eigenvalues -- 0.02779 0.02988 0.03303 0.03652 0.04019 Alpha virt. eigenvalues -- 0.04273 0.04734 0.04860 0.05500 0.05876 Alpha virt. eigenvalues -- 0.06001 0.06288 0.06594 0.06701 0.06995 Alpha virt. eigenvalues -- 0.07257 0.07472 0.07908 0.08020 0.08163 Alpha virt. eigenvalues -- 0.08703 0.08813 0.09185 0.09288 0.09636 Alpha virt. eigenvalues -- 0.09860 0.10090 0.10310 0.10490 0.10748 Alpha virt. eigenvalues -- 0.11047 0.11644 0.11724 0.11841 0.11994 Alpha virt. eigenvalues -- 0.12100 0.12253 0.12432 0.12736 0.12866 Alpha virt. eigenvalues -- 0.12928 0.13142 0.13215 0.13432 0.13695 Alpha virt. eigenvalues -- 0.13825 0.13910 0.14288 0.14553 0.14754 Alpha virt. eigenvalues -- 0.14842 0.14995 0.15301 0.15573 0.15760 Alpha virt. eigenvalues -- 0.16042 0.16266 0.16583 0.16948 0.17258 Alpha virt. eigenvalues -- 0.17395 0.17797 0.18015 0.18187 0.18263 Alpha virt. eigenvalues -- 0.18585 0.18739 0.18864 0.19286 0.19359 Alpha virt. eigenvalues -- 0.19805 0.19953 0.20218 0.20296 0.20628 Alpha virt. eigenvalues -- 0.20911 0.21273 0.21725 0.21836 0.22252 Alpha virt. eigenvalues -- 0.22459 0.22554 0.22777 0.23026 0.23227 Alpha virt. eigenvalues -- 0.23315 0.23883 0.23977 0.24155 0.24377 Alpha virt. eigenvalues -- 0.24817 0.24930 0.25000 0.25301 0.25482 Alpha virt. eigenvalues -- 0.25818 0.26078 0.26288 0.26392 0.26577 Alpha virt. eigenvalues -- 0.26902 0.26955 0.27157 0.27578 0.27966 Alpha virt. eigenvalues -- 0.28285 0.28387 0.28670 0.28780 0.28959 Alpha virt. eigenvalues -- 0.29505 0.29674 0.29847 0.30049 0.30290 Alpha virt. eigenvalues -- 0.30457 0.30664 0.30896 0.31049 0.31658 Alpha virt. eigenvalues -- 0.31952 0.32315 0.32489 0.32762 0.33312 Alpha virt. eigenvalues -- 0.33666 0.33965 0.34448 0.34684 0.34905 Alpha virt. eigenvalues -- 0.35200 0.35334 0.36056 0.36327 0.36405 Alpha virt. eigenvalues -- 0.36682 0.37250 0.37696 0.37794 0.38294 Alpha virt. eigenvalues -- 0.38687 0.39215 0.39405 0.40172 0.40857 Alpha virt. eigenvalues -- 0.41110 0.41256 0.41790 0.42168 0.42790 Alpha virt. eigenvalues -- 0.43221 0.43295 0.43938 0.44091 0.45170 Alpha virt. eigenvalues -- 0.45502 0.45566 0.46432 0.47182 0.47700 Alpha virt. eigenvalues -- 0.48271 0.49036 0.49346 0.49996 0.50205 Alpha virt. eigenvalues -- 0.51618 0.51771 0.52351 0.52728 0.53570 Alpha virt. eigenvalues -- 0.53825 0.54457 0.55478 0.55846 0.56472 Alpha virt. eigenvalues -- 0.56614 0.57132 0.58449 0.58767 0.58934 Alpha virt. eigenvalues -- 0.59445 0.59804 0.59950 0.60347 0.60722 Alpha virt. eigenvalues -- 0.61244 0.61620 0.61901 0.62190 0.62534 Alpha virt. eigenvalues -- 0.62703 0.63281 0.63547 0.63841 0.64188 Alpha virt. eigenvalues -- 0.64713 0.65540 0.65790 0.66354 0.66882 Alpha virt. eigenvalues -- 0.67165 0.67617 0.68101 0.68217 0.68937 Alpha virt. eigenvalues -- 0.69140 0.69807 0.70311 0.70562 0.70919 Alpha virt. eigenvalues -- 0.71267 0.71472 0.71954 0.72841 0.73486 Alpha virt. eigenvalues -- 0.73815 0.74338 0.74933 0.75084 0.75936 Alpha virt. eigenvalues -- 0.76439 0.76881 0.77238 0.77400 0.78501 Alpha virt. eigenvalues -- 0.78745 0.79206 0.79822 0.80206 0.80749 Alpha virt. eigenvalues -- 0.81176 0.82385 0.82465 0.83117 0.83869 Alpha virt. eigenvalues -- 0.84206 0.85425 0.86289 0.86535 0.87321 Alpha virt. eigenvalues -- 0.87714 0.88178 0.88339 0.88686 0.89361 Alpha virt. eigenvalues -- 0.89534 0.90009 0.90263 0.90648 0.91084 Alpha virt. eigenvalues -- 0.91597 0.92494 0.92799 0.93229 0.94033 Alpha virt. eigenvalues -- 0.94549 0.94896 0.95168 0.95594 0.96018 Alpha virt. eigenvalues -- 0.96417 0.97268 0.97450 0.97971 0.98333 Alpha virt. eigenvalues -- 0.99244 0.99868 1.00217 1.00250 1.01403 Alpha virt. eigenvalues -- 1.01837 1.02510 1.02990 1.03697 1.03870 Alpha virt. eigenvalues -- 1.04322 1.04708 1.05859 1.06176 1.06359 Alpha virt. eigenvalues -- 1.06912 1.07770 1.08363 1.08853 1.10660 Alpha virt. eigenvalues -- 1.11136 1.11579 1.12975 1.13134 1.14232 Alpha virt. eigenvalues -- 1.14276 1.14853 1.16365 1.18503 1.18575 Alpha virt. eigenvalues -- 1.19078 1.20744 1.22572 1.22791 1.23656 Alpha virt. eigenvalues -- 1.25553 1.26551 1.26741 1.27079 1.28405 Alpha virt. eigenvalues -- 1.28863 1.30515 1.30882 1.31716 1.32044 Alpha virt. eigenvalues -- 1.33743 1.35238 1.36542 1.37665 1.38536 Alpha virt. eigenvalues -- 1.39044 1.40134 1.41105 1.43768 1.44839 Alpha virt. eigenvalues -- 1.44962 1.45913 1.46314 1.46823 1.47300 Alpha virt. eigenvalues -- 1.47898 1.48207 1.48689 1.49534 1.50596 Alpha virt. eigenvalues -- 1.50791 1.52038 1.52188 1.53191 1.53734 Alpha virt. eigenvalues -- 1.54588 1.55129 1.56175 1.57422 1.58203 Alpha virt. eigenvalues -- 1.58791 1.59221 1.59956 1.60258 1.61191 Alpha virt. eigenvalues -- 1.61863 1.62936 1.63274 1.63536 1.64260 Alpha virt. eigenvalues -- 1.65323 1.66171 1.66641 1.67199 1.67996 Alpha virt. eigenvalues -- 1.68604 1.68762 1.70011 1.70409 1.71500 Alpha virt. eigenvalues -- 1.72400 1.72784 1.73196 1.73716 1.73990 Alpha virt. eigenvalues -- 1.74259 1.74669 1.75576 1.76413 1.77882 Alpha virt. eigenvalues -- 1.79082 1.79701 1.80167 1.81931 1.82504 Alpha virt. eigenvalues -- 1.82807 1.83624 1.85317 1.85595 1.87291 Alpha virt. eigenvalues -- 1.87630 1.89201 1.89384 1.91545 1.91755 Alpha virt. eigenvalues -- 1.92121 1.93070 1.93382 1.93897 1.94387 Alpha virt. eigenvalues -- 1.95049 1.95441 1.96566 1.97090 1.97186 Alpha virt. eigenvalues -- 1.98297 1.98615 2.00640 2.02041 2.02969 Alpha virt. eigenvalues -- 2.03718 2.03833 2.05804 2.06157 2.06660 Alpha virt. eigenvalues -- 2.07010 2.07613 2.07720 2.08659 2.09144 Alpha virt. eigenvalues -- 2.09842 2.10571 2.11350 2.13131 2.13901 Alpha virt. eigenvalues -- 2.14331 2.18137 2.19536 2.21486 2.22019 Alpha virt. eigenvalues -- 2.23128 2.24456 2.25432 2.27825 2.28914 Alpha virt. eigenvalues -- 2.29322 2.30129 2.30346 2.31393 2.32047 Alpha virt. eigenvalues -- 2.33401 2.34358 2.36692 2.38558 2.39029 Alpha virt. eigenvalues -- 2.41408 2.41642 2.41928 2.42646 2.43895 Alpha virt. eigenvalues -- 2.45015 2.46104 2.47918 2.49908 2.51649 Alpha virt. eigenvalues -- 2.55631 2.57670 2.58836 2.58964 2.59091 Alpha virt. eigenvalues -- 2.60097 2.60432 2.61603 2.62484 2.62875 Alpha virt. eigenvalues -- 2.64333 2.65791 2.65929 2.66340 2.66800 Alpha virt. eigenvalues -- 2.67882 2.68561 2.69072 2.70356 2.70563 Alpha virt. eigenvalues -- 2.71037 2.72219 2.73037 2.73058 2.75495 Alpha virt. eigenvalues -- 2.76085 2.76300 2.77350 2.77662 2.78108 Alpha virt. eigenvalues -- 2.78776 2.79284 2.80278 2.82062 2.82698 Alpha virt. eigenvalues -- 2.83718 2.84608 2.85154 2.86330 2.86984 Alpha virt. eigenvalues -- 2.87984 2.88174 2.89803 2.90672 2.91600 Alpha virt. eigenvalues -- 2.92188 2.92814 2.94902 2.96331 2.96558 Alpha virt. eigenvalues -- 2.96879 2.98482 2.99319 3.01186 3.01853 Alpha virt. eigenvalues -- 3.04080 3.05752 3.06042 3.06977 3.07495 Alpha virt. eigenvalues -- 3.09188 3.10055 3.10642 3.11295 3.12267 Alpha virt. eigenvalues -- 3.13504 3.14230 3.17818 3.18783 3.18972 Alpha virt. eigenvalues -- 3.19213 3.20238 3.23548 3.25219 3.26027 Alpha virt. eigenvalues -- 3.30211 3.32871 3.34906 3.37531 3.41275 Alpha virt. eigenvalues -- 3.42570 3.44971 3.46201 3.49994 3.51673 Alpha virt. eigenvalues -- 3.54180 3.56009 3.57287 3.59880 3.63006 Alpha virt. eigenvalues -- 3.65909 3.66418 3.67171 3.71180 3.74265 Alpha virt. eigenvalues -- 3.78202 3.80302 3.80908 3.82483 3.84107 Alpha virt. eigenvalues -- 3.85353 3.86328 3.88940 3.89318 3.91476 Alpha virt. eigenvalues -- 3.93885 3.95109 3.95689 3.96979 3.97338 Alpha virt. eigenvalues -- 3.98237 3.99936 4.00590 4.04149 4.04832 Alpha virt. eigenvalues -- 4.07852 4.10394 4.12242 4.13005 4.13679 Alpha virt. eigenvalues -- 4.16710 4.18554 4.23647 4.27248 4.42193 Alpha virt. eigenvalues -- 4.47372 4.54757 4.60533 4.64472 4.80516 Alpha virt. eigenvalues -- 4.80878 4.83273 4.85699 4.87588 5.07134 Alpha virt. eigenvalues -- 5.11553 5.19170 5.43157 5.44285 5.68480 Alpha virt. eigenvalues -- 6.34111 6.40767 6.44797 6.51969 6.69709 Alpha virt. eigenvalues -- 6.79420 8.00511 17.25206 17.48111 17.51389 Alpha virt. eigenvalues -- 23.49958 23.56814 23.69190 23.75173 23.79439 Alpha virt. eigenvalues -- 23.85954 23.86760 23.90385 23.91875 23.93812 Alpha virt. eigenvalues -- 23.94661 23.96510 23.97478 23.99909 24.04120 Alpha virt. eigenvalues -- 24.05162 24.07716 24.08707 24.14461 24.17554 Alpha virt. eigenvalues -- 24.44500 35.47369 35.53423 35.62093 35.68300 Alpha virt. eigenvalues -- 35.87839 49.94926 66.79743 66.83767 189.18357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.851826 -0.000211 -0.000252 0.079356 -0.084263 -0.001936 2 F -0.000211 9.159142 0.000446 -0.000027 0.001615 0.000187 3 F -0.000252 0.000446 9.086881 -0.002693 -0.003044 -0.000106 4 O 0.079356 -0.000027 -0.002693 7.921458 0.199093 0.003657 5 H -0.084263 0.001615 -0.003044 0.199093 0.589275 -0.000274 6 N -0.001936 0.000187 -0.000106 0.003657 -0.000274 6.612571 7 N 0.008435 0.000263 -0.008073 0.014516 -0.011386 -0.035936 8 N 0.048255 -0.000213 0.001346 0.070590 -0.041168 0.012570 9 N 0.165983 -0.000006 -0.003638 0.002674 -0.002793 -0.000096 10 N 0.000028 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000388 -0.001290 -0.001433 -0.003492 -0.000257 0.272022 12 C 0.012406 -0.001205 0.000728 -0.008095 0.006719 0.364340 13 C -0.225795 0.000761 0.041174 -0.457514 0.217228 0.020071 14 C -0.338910 0.015224 -0.144315 0.595812 -0.051863 0.056484 15 C 0.224179 -0.055820 -0.732053 0.091848 -0.029524 -0.037954 16 C -0.124525 -0.239398 -0.005040 0.086842 -0.086375 -0.012212 17 C -0.113301 0.491366 -0.012630 0.033161 -0.064695 0.011312 18 C -0.004522 -0.190820 0.063151 0.007798 0.015581 -0.001621 19 C 0.089606 0.026683 -0.241600 0.065614 -0.045400 -0.000240 20 C 0.259711 -0.010290 0.843988 0.053403 -0.035422 -0.003789 21 C -0.606269 0.004766 0.136582 -0.115650 0.012874 0.022713 22 C -1.525560 -0.000078 0.089406 -0.438672 0.116791 0.019559 23 C -5.028457 0.000033 0.000955 0.013046 0.010821 -0.000259 24 C 3.596298 -0.000060 -0.008611 -0.092039 0.083985 0.000606 25 C 0.424509 0.000001 -0.000452 -0.000166 0.009124 0.000007 26 C -0.530780 0.000000 0.000006 -0.002693 0.007845 0.000003 27 C -0.283024 0.000000 0.000006 -0.000075 0.000947 -0.000000 28 C -0.027415 -0.000000 -0.000006 0.000027 0.000021 0.000000 29 C 0.105923 -0.000000 -0.000063 0.000477 -0.001748 -0.000001 30 C 0.716806 -0.000003 0.000097 0.004064 -0.006294 -0.000008 31 C -0.019135 -0.000000 -0.000000 0.000002 0.000009 -0.000000 32 H 0.000159 -0.000133 -0.000094 -0.000194 0.000263 -0.076250 33 H 0.001834 -0.000082 -0.000025 -0.004122 -0.001132 -0.058158 34 H 0.015264 -0.023705 0.001931 0.010727 -0.045514 0.002451 35 H 0.000052 -0.007150 0.004125 -0.000210 -0.000586 -0.000175 36 H 0.020678 -0.000329 0.014129 0.024293 0.011304 -0.000880 37 H -0.241680 0.000001 -0.000006 -0.000505 -0.002434 0.000001 38 H 0.050997 -0.000000 0.000004 0.000047 0.000389 -0.000000 39 H -0.001838 -0.000000 -0.000000 0.000001 0.000001 -0.000000 40 H -0.000990 0.000000 0.000002 -0.000001 0.000007 -0.000000 41 H 0.009896 -0.000000 0.000044 0.000091 -0.000068 0.000002 42 H -0.010818 0.000087 -0.025069 0.002420 -0.004713 0.008569 43 H -0.041019 0.000008 0.008660 0.002335 0.003277 0.000280 7 8 9 10 11 12 1 S 0.008435 0.048255 0.165983 0.000028 0.000388 0.012406 2 F 0.000263 -0.000213 -0.000006 0.000000 -0.001290 -0.001205 3 F -0.008073 0.001346 -0.003638 0.000000 -0.001433 0.000728 4 O 0.014516 0.070590 0.002674 -0.000000 -0.003492 -0.008095 5 H -0.011386 -0.041168 -0.002793 -0.000000 -0.000257 0.006719 6 N -0.035936 0.012570 -0.000096 -0.000000 0.272022 0.364340 7 N 6.990791 0.077115 0.001524 0.000000 0.181751 0.033456 8 N 0.077115 8.195706 0.003056 0.000000 -0.227965 0.245010 9 N 0.001524 0.003056 7.096219 0.000007 0.000169 0.003282 10 N 0.000000 0.000000 0.000007 6.941853 -0.000000 -0.000000 11 C 0.181751 -0.227965 0.000169 -0.000000 5.562875 -0.270060 12 C 0.033456 0.245010 0.003282 -0.000000 -0.270060 5.955584 13 C -0.587860 -0.221528 -0.059100 -0.000000 -0.027750 -0.453881 14 C -0.082751 -1.160076 0.280835 0.000002 0.146952 -0.447004 15 C 0.265847 0.306355 0.239694 0.000000 -0.079264 0.380198 16 C 0.203744 0.297675 0.037110 -0.000000 -0.027791 0.222209 17 C 0.020178 -0.069795 0.004934 0.000000 0.034923 -0.075251 18 C 0.055604 -0.007789 0.002143 -0.000000 0.000972 0.040351 19 C -0.011005 0.203856 -0.014381 -0.000000 0.033940 -0.049962 20 C 0.196433 0.067586 -0.035214 -0.000000 -0.026382 0.104233 21 C -0.067312 -0.199948 -0.034775 0.000019 0.025699 -0.276037 22 C -0.075953 -0.528172 -1.070972 -0.000027 0.036118 -0.213250 23 C -0.000241 -0.003270 -0.327052 0.000038 0.001091 -0.002299 24 C -0.003536 -0.032746 0.551361 -0.006241 0.001915 -0.007597 25 C 0.000030 -0.001179 -0.443959 0.045236 0.000022 -0.000535 26 C -0.000009 -0.000388 -0.237357 0.046754 0.000031 -0.000248 27 C 0.000002 0.000016 -0.053771 -0.040764 -0.000000 -0.000001 28 C 0.000000 0.000007 0.008676 1.046019 0.000001 0.000004 29 C 0.000002 0.000133 0.184034 0.037502 0.000001 0.000107 30 C 0.000047 0.001544 0.498799 0.004470 0.000005 0.000788 31 C 0.000000 -0.000000 -0.003633 -0.890765 0.000000 0.000000 32 H -0.084569 0.013840 -0.000004 -0.000000 0.446784 0.021122 33 H 0.013084 -0.106758 -0.000294 -0.000000 0.028094 0.431019 34 H 0.002566 0.019211 0.000753 -0.000000 0.010397 -0.015356 35 H 0.002134 -0.000582 0.000058 -0.000000 0.000077 0.000341 36 H -0.000535 -0.007066 -0.067830 0.000007 0.001200 -0.003476 37 H 0.000036 0.000218 -0.007712 0.000002 0.000029 -0.000017 38 H -0.000004 -0.000034 0.003715 -0.000380 0.000000 -0.000011 39 H 0.000000 0.000000 -0.000082 0.001148 -0.000000 0.000000 40 H 0.000000 -0.000003 -0.000676 0.001153 -0.000000 -0.000000 41 H -0.000013 0.000163 0.009502 -0.000641 0.000004 0.000013 42 H 0.004845 -0.042829 -0.007133 -0.000000 0.004529 -0.015120 43 H -0.013278 -0.012501 0.004461 0.000000 -0.008686 0.000479 13 14 15 16 17 18 1 S -0.225795 -0.338910 0.224179 -0.124525 -0.113301 -0.004522 2 F 0.000761 0.015224 -0.055820 -0.239398 0.491366 -0.190820 3 F 0.041174 -0.144315 -0.732053 -0.005040 -0.012630 0.063151 4 O -0.457514 0.595812 0.091848 0.086842 0.033161 0.007798 5 H 0.217228 -0.051863 -0.029524 -0.086375 -0.064695 0.015581 6 N 0.020071 0.056484 -0.037954 -0.012212 0.011312 -0.001621 7 N -0.587860 -0.082751 0.265847 0.203744 0.020178 0.055604 8 N -0.221528 -1.160076 0.306355 0.297675 -0.069795 -0.007789 9 N -0.059100 0.280835 0.239694 0.037110 0.004934 0.002143 10 N -0.000000 0.000002 0.000000 -0.000000 0.000000 -0.000000 11 C -0.027750 0.146952 -0.079264 -0.027791 0.034923 0.000972 12 C -0.453881 -0.447004 0.380198 0.222209 -0.075251 0.040351 13 C 13.279851 -1.527142 -3.430136 -2.097362 -0.189933 -0.288792 14 C -1.527142 22.394598 2.319851 -0.406869 1.527393 -0.837040 15 C -3.430136 2.319851 19.410325 1.741968 -2.318288 -0.975244 16 C -2.097362 -0.406869 1.741968 12.236869 -1.838474 -1.400426 17 C -0.189933 1.527393 -2.318288 -1.838474 13.693233 -1.201271 18 C -0.288792 -0.837040 -0.975244 -1.400426 -1.201271 9.249430 19 C -0.888485 -0.525723 0.339950 0.435169 1.891379 -0.978309 20 C -0.033938 -5.778953 -4.878156 -0.944413 -4.389643 2.120675 21 C 1.078251 -3.099884 -3.907410 -1.194517 -0.416352 -0.073496 22 C 1.616599 -4.576297 -4.093561 -1.028314 -0.228671 0.003096 23 C 0.107067 0.011066 -0.268872 0.131141 0.037032 -0.004564 24 C 0.083522 -2.617134 0.432494 -0.220365 -0.064729 0.004467 25 C -0.000076 -0.197826 0.048541 -0.018017 -0.006173 0.002635 26 C -0.001083 -0.133910 0.031051 -0.000156 -0.000698 0.000643 27 C -0.003003 0.041896 0.005085 0.001425 0.000144 0.000030 28 C -0.000325 -0.011671 -0.000025 -0.000241 -0.000151 0.000096 29 C -0.000051 0.048002 0.005593 0.002837 0.000602 -0.000398 30 C -0.016157 0.047275 -0.005469 -0.006737 -0.003615 0.000590 31 C 0.000053 -0.000427 -0.000224 0.000034 0.000000 0.000001 32 H 0.010043 -0.004566 0.001835 0.000333 -0.006800 -0.004332 33 H -0.007018 0.017556 0.019744 -0.012388 -0.012700 0.001453 34 H -0.078056 -0.107449 -0.227001 0.434363 0.075550 -0.074434 35 H -0.002231 -0.010464 -0.010715 -0.098316 -0.243003 0.534592 36 H -0.029796 -0.236190 -0.072441 -0.040028 -0.025540 0.013436 37 H -0.006823 0.008298 -0.008638 0.005084 0.001155 -0.000179 38 H 0.001564 -0.004637 0.000646 -0.000705 -0.000136 0.000020 39 H -0.000042 0.000406 -0.000009 0.000012 0.000002 -0.000001 40 H 0.000056 0.000847 0.000389 0.000049 0.000026 -0.000019 41 H 0.000174 -0.008481 -0.008298 -0.001428 -0.001069 0.000203 42 H 0.287408 -0.055913 -0.155473 -0.008740 0.014393 -0.005297 43 H 0.528200 0.120175 -0.004775 0.044265 0.029927 -0.006344 19 20 21 22 23 24 1 S 0.089606 0.259711 -0.606269 -1.525560 -5.028457 3.596298 2 F 0.026683 -0.010290 0.004766 -0.000078 0.000033 -0.000060 3 F -0.241600 0.843988 0.136582 0.089406 0.000955 -0.008611 4 O 0.065614 0.053403 -0.115650 -0.438672 0.013046 -0.092039 5 H -0.045400 -0.035422 0.012874 0.116791 0.010821 0.083985 6 N -0.000240 -0.003789 0.022713 0.019559 -0.000259 0.000606 7 N -0.011005 0.196433 -0.067312 -0.075953 -0.000241 -0.003536 8 N 0.203856 0.067586 -0.199948 -0.528172 -0.003270 -0.032746 9 N -0.014381 -0.035214 -0.034775 -1.070972 -0.327052 0.551361 10 N -0.000000 -0.000000 0.000019 -0.000027 0.000038 -0.006241 11 C 0.033940 -0.026382 0.025699 0.036118 0.001091 0.001915 12 C -0.049962 0.104233 -0.276037 -0.213250 -0.002299 -0.007597 13 C -0.888485 -0.033938 1.078251 1.616599 0.107067 0.083522 14 C -0.525723 -5.778953 -3.099884 -4.576297 0.011066 -2.617134 15 C 0.339950 -4.878156 -3.907410 -4.093561 -0.268872 0.432494 16 C 0.435169 -0.944413 -1.194517 -1.028314 0.131141 -0.220365 17 C 1.891379 -4.389643 -0.416352 -0.228671 0.037032 -0.064729 18 C -0.978309 2.120675 -0.073496 0.003096 -0.004564 0.004467 19 C 14.960965 -9.172703 -0.139791 0.015538 -0.021357 -0.082244 20 C -9.172703 25.472529 1.631513 1.524702 -0.097727 0.063012 21 C -0.139791 1.631513 11.522569 0.472092 0.498756 0.932167 22 C 0.015538 1.524702 0.472092 23.359549 0.849225 -6.785403 23 C -0.021357 -0.097727 0.498756 0.849225 18.508819 -6.849355 24 C -0.082244 0.063012 0.932167 -6.785403 -6.849355 17.575488 25 C -0.012941 0.023835 -0.021758 -0.325388 -1.194267 1.087076 26 C -0.003603 -0.001940 0.221669 -1.775953 1.100563 -0.418420 27 C 0.000084 -0.001736 0.024698 0.616326 -0.415818 0.117213 28 C 0.000240 0.002547 -0.028686 -0.123541 -0.204100 -0.733174 29 C 0.004848 -0.009270 0.099953 -0.361334 0.300137 0.067606 30 C 0.015434 0.031608 -0.398181 0.007104 -2.462138 0.231444 31 C 0.000004 0.000023 -0.002790 0.036139 -0.017585 0.351658 32 H 0.006069 -0.004609 0.001097 0.000768 0.000030 0.000043 33 H -0.005244 0.010567 0.010536 0.004141 -0.002448 0.001341 34 H 0.073899 0.063290 0.052583 0.030928 0.004067 -0.011206 35 H -0.068022 0.123721 -0.003334 -0.004401 -0.000002 -0.000364 36 H 0.119224 0.170416 0.261683 0.086408 -0.033213 -0.044234 37 H 0.000635 0.000145 0.007357 0.168764 0.629971 -0.249013 38 H -0.000187 -0.000031 0.002744 -0.080787 -0.060783 -0.003462 39 H 0.000007 -0.000006 0.000024 0.007308 0.015953 0.003571 40 H -0.000191 -0.000355 0.002415 0.003862 0.005459 0.001984 41 H 0.003329 0.004980 -0.007585 -0.015827 0.004209 0.023778 42 H 0.003489 0.016316 0.182312 0.120927 0.001703 0.018566 43 H -0.022326 -0.117502 -0.141142 -0.097756 0.046210 -0.058767 25 26 27 28 29 30 1 S 0.424509 -0.530780 -0.283024 -0.027415 0.105923 0.716806 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000003 3 F -0.000452 0.000006 0.000006 -0.000006 -0.000063 0.000097 4 O -0.000166 -0.002693 -0.000075 0.000027 0.000477 0.004064 5 H 0.009124 0.007845 0.000947 0.000021 -0.001748 -0.006294 6 N 0.000007 0.000003 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000030 -0.000009 0.000002 0.000000 0.000002 0.000047 8 N -0.001179 -0.000388 0.000016 0.000007 0.000133 0.001544 9 N -0.443959 -0.237357 -0.053771 0.008676 0.184034 0.498799 10 N 0.045236 0.046754 -0.040764 1.046019 0.037502 0.004470 11 C 0.000022 0.000031 -0.000000 0.000001 0.000001 0.000005 12 C -0.000535 -0.000248 -0.000001 0.000004 0.000107 0.000788 13 C -0.000076 -0.001083 -0.003003 -0.000325 -0.000051 -0.016157 14 C -0.197826 -0.133910 0.041896 -0.011671 0.048002 0.047275 15 C 0.048541 0.031051 0.005085 -0.000025 0.005593 -0.005469 16 C -0.018017 -0.000156 0.001425 -0.000241 0.002837 -0.006737 17 C -0.006173 -0.000698 0.000144 -0.000151 0.000602 -0.003615 18 C 0.002635 0.000643 0.000030 0.000096 -0.000398 0.000590 19 C -0.012941 -0.003603 0.000084 0.000240 0.004848 0.015434 20 C 0.023835 -0.001940 -0.001736 0.002547 -0.009270 0.031608 21 C -0.021758 0.221669 0.024698 -0.028686 0.099953 -0.398181 22 C -0.325388 -1.775953 0.616326 -0.123541 -0.361334 0.007104 23 C -1.194267 1.100563 -0.415818 -0.204100 0.300137 -2.462138 24 C 1.087076 -0.418420 0.117213 -0.733174 0.067606 0.231444 25 C 9.880874 1.243105 -2.505014 0.556137 -1.913337 0.555308 26 C 1.243105 9.627418 -0.457008 0.774357 -0.835980 -0.887027 27 C -2.505014 -0.457008 11.608260 -1.078698 -2.067951 -0.487845 28 C 0.556137 0.774357 -1.078698 16.029508 0.207543 -0.065485 29 C -1.913337 -0.835980 -2.067951 0.207543 11.773585 -1.035814 30 C 0.555308 -0.887027 -0.487845 -0.065485 -1.035814 9.489826 31 C -2.056977 -1.682752 1.376215 -12.395605 -0.452012 -0.293181 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000002 33 H 0.000141 -0.000029 -0.000002 -0.000002 -0.000009 0.000001 34 H -0.001377 -0.000497 -0.000076 0.000027 0.000076 0.000618 35 H 0.000044 0.000006 0.000002 0.000000 -0.000011 -0.000025 36 H 0.065695 0.011675 0.005900 -0.000893 -0.039863 -0.029676 37 H -0.085998 -0.009807 0.040634 0.001596 -0.000253 -0.068343 38 H -0.040639 0.516002 0.014454 -0.009213 -0.048777 0.005186 39 H 0.067466 -0.039901 0.254587 0.009606 0.082102 0.013557 40 H 0.051163 0.030709 0.063992 -0.023555 0.281298 -0.035145 41 H -0.100145 -0.023869 -0.042709 -0.041581 0.078655 0.430583 42 H -0.000324 0.000554 -0.000238 -0.000043 -0.000378 -0.001466 43 H -0.002869 0.000062 0.000469 -0.000281 0.000086 -0.004299 31 32 33 34 35 36 1 S -0.019135 0.000159 0.001834 0.015264 0.000052 0.020678 2 F -0.000000 -0.000133 -0.000082 -0.023705 -0.007150 -0.000329 3 F -0.000000 -0.000094 -0.000025 0.001931 0.004125 0.014129 4 O 0.000002 -0.000194 -0.004122 0.010727 -0.000210 0.024293 5 H 0.000009 0.000263 -0.001132 -0.045514 -0.000586 0.011304 6 N -0.000000 -0.076250 -0.058158 0.002451 -0.000175 -0.000880 7 N 0.000000 -0.084569 0.013084 0.002566 0.002134 -0.000535 8 N -0.000000 0.013840 -0.106758 0.019211 -0.000582 -0.007066 9 N -0.003633 -0.000004 -0.000294 0.000753 0.000058 -0.067830 10 N -0.890765 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.446784 0.028094 0.010397 0.000077 0.001200 12 C 0.000000 0.021122 0.431019 -0.015356 0.000341 -0.003476 13 C 0.000053 0.010043 -0.007018 -0.078056 -0.002231 -0.029796 14 C -0.000427 -0.004566 0.017556 -0.107449 -0.010464 -0.236190 15 C -0.000224 0.001835 0.019744 -0.227001 -0.010715 -0.072441 16 C 0.000034 0.000333 -0.012388 0.434363 -0.098316 -0.040028 17 C 0.000000 -0.006800 -0.012700 0.075550 -0.243003 -0.025540 18 C 0.000001 -0.004332 0.001453 -0.074434 0.534592 0.013436 19 C 0.000004 0.006069 -0.005244 0.073899 -0.068022 0.119224 20 C 0.000023 -0.004609 0.010567 0.063290 0.123721 0.170416 21 C -0.002790 0.001097 0.010536 0.052583 -0.003334 0.261683 22 C 0.036139 0.000768 0.004141 0.030928 -0.004401 0.086408 23 C -0.017585 0.000030 -0.002448 0.004067 -0.000002 -0.033213 24 C 0.351658 0.000043 0.001341 -0.011206 -0.000364 -0.044234 25 C -2.056977 0.000001 0.000141 -0.001377 0.000044 0.065695 26 C -1.682752 0.000001 -0.000029 -0.000497 0.000006 0.011675 27 C 1.376215 -0.000000 -0.000002 -0.000076 0.000002 0.005900 28 C -12.395605 0.000000 -0.000002 0.000027 0.000000 -0.000893 29 C -0.452012 0.000000 -0.000009 0.000076 -0.000011 -0.039863 30 C -0.293181 0.000002 0.000001 0.000618 -0.000025 -0.029676 31 C 23.959986 0.000000 -0.000000 0.000001 -0.000000 -0.000925 32 H 0.000000 0.489886 0.000517 -0.000439 -0.000237 0.000235 33 H -0.000000 0.000517 0.495048 -0.002660 0.000023 -0.000456 34 H 0.000001 -0.000439 -0.002660 0.611383 -0.001216 -0.008515 35 H -0.000000 -0.000237 0.000023 -0.001216 0.560118 0.000091 36 H -0.000925 0.000235 -0.000456 -0.008515 0.000091 0.580847 37 H 0.004335 -0.000000 -0.000212 0.000643 -0.000003 0.000137 38 H 0.032499 0.000000 0.000017 -0.000064 0.000000 -0.000073 39 H -0.122799 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 40 H -0.089687 -0.000000 0.000000 -0.000003 0.000000 0.001050 41 H 0.038766 0.000000 0.000002 0.000089 -0.000019 -0.012525 42 H 0.000016 -0.000663 0.002191 0.007344 -0.001021 -0.031212 43 H -0.000010 0.000399 -0.009097 -0.004147 0.000246 -0.001738 37 38 39 40 41 42 1 S -0.241680 0.050997 -0.001838 -0.000990 0.009896 -0.010818 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000087 3 F -0.000006 0.000004 -0.000000 0.000002 0.000044 -0.025069 4 O -0.000505 0.000047 0.000001 -0.000001 0.000091 0.002420 5 H -0.002434 0.000389 0.000001 0.000007 -0.000068 -0.004713 6 N 0.000001 -0.000000 -0.000000 -0.000000 0.000002 0.008569 7 N 0.000036 -0.000004 0.000000 0.000000 -0.000013 0.004845 8 N 0.000218 -0.000034 0.000000 -0.000003 0.000163 -0.042829 9 N -0.007712 0.003715 -0.000082 -0.000676 0.009502 -0.007133 10 N 0.000002 -0.000380 0.001148 0.001153 -0.000641 -0.000000 11 C 0.000029 0.000000 -0.000000 -0.000000 0.000004 0.004529 12 C -0.000017 -0.000011 0.000000 -0.000000 0.000013 -0.015120 13 C -0.006823 0.001564 -0.000042 0.000056 0.000174 0.287408 14 C 0.008298 -0.004637 0.000406 0.000847 -0.008481 -0.055913 15 C -0.008638 0.000646 -0.000009 0.000389 -0.008298 -0.155473 16 C 0.005084 -0.000705 0.000012 0.000049 -0.001428 -0.008740 17 C 0.001155 -0.000136 0.000002 0.000026 -0.001069 0.014393 18 C -0.000179 0.000020 -0.000001 -0.000019 0.000203 -0.005297 19 C 0.000635 -0.000187 0.000007 -0.000191 0.003329 0.003489 20 C 0.000145 -0.000031 -0.000006 -0.000355 0.004980 0.016316 21 C 0.007357 0.002744 0.000024 0.002415 -0.007585 0.182312 22 C 0.168764 -0.080787 0.007308 0.003862 -0.015827 0.120927 23 C 0.629971 -0.060783 0.015953 0.005459 0.004209 0.001703 24 C -0.249013 -0.003462 0.003571 0.001984 0.023778 0.018566 25 C -0.085998 -0.040639 0.067466 0.051163 -0.100145 -0.000324 26 C -0.009807 0.516002 -0.039901 0.030709 -0.023869 0.000554 27 C 0.040634 0.014454 0.254587 0.063992 -0.042709 -0.000238 28 C 0.001596 -0.009213 0.009606 -0.023555 -0.041581 -0.000043 29 C -0.000253 -0.048777 0.082102 0.281298 0.078655 -0.000378 30 C -0.068343 0.005186 0.013557 -0.035145 0.430583 -0.001466 31 C 0.004335 0.032499 -0.122799 -0.089687 0.038766 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000663 33 H -0.000212 0.000017 -0.000000 0.000000 0.000002 0.002191 34 H 0.000643 -0.000064 -0.000000 -0.000003 0.000089 0.007344 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000019 -0.001021 36 H 0.000137 -0.000073 0.000005 0.001050 -0.012525 -0.031212 37 H 0.471341 -0.034575 0.005498 -0.000541 0.002660 0.000113 38 H -0.034575 0.621087 -0.039385 0.004327 -0.008319 -0.000032 39 H 0.005498 -0.039385 0.512059 -0.004540 0.003936 0.000000 40 H -0.000541 0.004327 -0.004540 0.504915 -0.028250 -0.000024 41 H 0.002660 -0.008319 0.003936 -0.028250 0.503722 0.000647 42 H 0.000113 -0.000032 0.000000 -0.000024 0.000647 0.473862 43 H -0.000148 0.000218 -0.000006 0.000048 -0.000850 -0.031605 43 1 S -0.041019 2 F 0.000008 3 F 0.008660 4 O 0.002335 5 H 0.003277 6 N 0.000280 7 N -0.013278 8 N -0.012501 9 N 0.004461 10 N 0.000000 11 C -0.008686 12 C 0.000479 13 C 0.528200 14 C 0.120175 15 C -0.004775 16 C 0.044265 17 C 0.029927 18 C -0.006344 19 C -0.022326 20 C -0.117502 21 C -0.141142 22 C -0.097756 23 C 0.046210 24 C -0.058767 25 C -0.002869 26 C 0.000062 27 C 0.000469 28 C -0.000281 29 C 0.000086 30 C -0.004299 31 C -0.000010 32 H 0.000399 33 H -0.009097 34 H -0.004147 35 H 0.000246 36 H -0.001738 37 H -0.000148 38 H 0.000218 39 H -0.000006 40 H 0.000048 41 H -0.000850 42 H -0.031605 43 H 0.539019 Mulliken charges: 1 1 S -0.471887 2 F -0.169762 3 F -0.104457 4 O -0.157200 5 H 0.231783 6 N -0.177510 7 N -0.089940 8 N 0.099757 9 N 0.271489 10 N -0.185422 11 C -0.115618 12 C 0.017015 13 C -0.638146 14 C 0.732821 15 C 1.433756 16 C -0.068291 17 C -0.583791 18 C -0.062071 19 C -0.006247 20 C -1.243149 21 C -0.470153 22 C 0.164565 23 C 0.716414 24 C -0.940896 25 C 0.868464 26 C -0.568345 27 C -0.734651 28 C 2.108278 29 C -0.513855 30 C -0.248248 31 C -1.771235 32 H 0.189464 33 H 0.185527 34 H 0.183550 35 H 0.226454 36 H 0.299023 37 H 0.368233 38 H 0.078319 39 H 0.231360 40 H 0.230228 41 H 0.186232 42 H 0.247821 43 H 0.250322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.471887 2 F -0.169762 3 F -0.104457 4 O 0.074583 6 N -0.177510 7 N -0.089940 8 N 0.099757 9 N 0.271489 10 N -0.185422 11 C 0.073846 12 C 0.202542 13 C -0.140003 14 C 0.732821 15 C 1.433756 16 C 0.115258 17 C -0.583791 18 C 0.164383 19 C -0.006247 20 C -1.243149 21 C -0.171130 22 C 0.164565 23 C 1.084647 24 C -0.940896 25 C 0.868464 26 C -0.490026 27 C -0.503291 28 C 2.108278 29 C -0.283627 30 C -0.062015 31 C -1.771235 APT charges: 1 1 S 0.330552 2 F -0.769776 3 F -0.350155 4 O -0.447035 5 H 0.186717 6 N -0.546862 7 N -0.271720 8 N -0.406659 9 N -0.076672 10 N -0.528449 11 C 0.260055 12 C 0.399048 13 C 0.518537 14 C 0.085134 15 C 0.249003 16 C -0.213316 17 C 0.764025 18 C 0.405793 19 C -0.642146 20 C 0.142943 21 C 0.381023 22 C 0.013955 23 C -0.550401 24 C 0.028862 25 C 0.149014 26 C -0.150436 27 C 0.033852 28 C -0.032855 29 C -0.015906 30 C -0.177982 31 C 0.397189 32 H 0.079957 33 H 0.104300 34 H 0.095199 35 H 0.011307 36 H 0.066906 37 H 0.140241 38 H 0.082074 39 H 0.059351 40 H 0.062515 41 H 0.099811 42 H 0.046310 43 H -0.013301 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.330552 2 F -0.769776 3 F -0.350155 4 O -0.260318 6 N -0.546862 7 N -0.271720 8 N -0.406659 9 N -0.076672 10 N -0.528449 11 C 0.340012 12 C 0.503347 13 C 0.551547 14 C 0.085134 15 C 0.249003 16 C -0.118117 17 C 0.764025 18 C 0.417099 19 C -0.642146 20 C 0.142943 21 C 0.447930 22 C 0.013955 23 C -0.410160 24 C 0.028862 25 C 0.149014 26 C -0.068362 27 C 0.093202 28 C -0.032855 29 C 0.046609 30 C -0.078171 31 C 0.397189 Electronic spatial extent (au): = 102053.4787 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -7.8715 Z= 5.0790 Tot= 9.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.0008 YY= -300.6891 ZZ= -195.8677 XY= -9.5718 XZ= 31.7044 YZ= -36.9823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8517 YY= -71.8365 ZZ= 32.9848 XY= -9.5718 XZ= 31.7044 YZ= -36.9823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.8527 YYY= -5564.7667 ZZZ= -5267.9072 XYY= -550.6252 XXY= -1444.9708 XXZ= -1204.0695 XZZ= -8.5275 YZZ= -2327.2936 YYZ= -2026.2748 XYZ= 153.6797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8191.7054 YYYY= -81090.5335 ZZZZ= -111435.2248 XXXY= -8581.0075 XXXZ= -5617.4853 YYYX= -10635.0738 YYYZ= -38110.7248 ZZZX= -1736.4964 ZZZY= -51563.3252 XXYY= -12825.0180 XXZZ= -12967.1603 YYZZ= -35655.4049 XXYZ= -9400.1494 YYXZ= -1318.7031 ZZXY= -484.7600 N-N= 2.788019030912D+03 E-N=-9.688898385299D+03 KE= 1.749282809340D+03 Exact polarizability: 255.087 -47.000 447.151 -9.350-185.704 948.977 Approx polarizability: 412.221-286.9621589.002 330.673********2694.921 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2183 -0.0013 -0.0005 0.0016 2.2190 5.1874 Low frequencies --- 13.8366 16.2192 25.6225 Diagonal vibrational polarizability: 202.2497161 125.6905328 173.4210675 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 -- 13.7868 16.2071 25.6183 Red. masses -- 7.7266 4.3095 8.6288 Frc consts -- 0.0009 0.0007 0.0033 IR Inten -- 0.4506 0.0617 2.0954 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.00 -0.03 0.00 -0.01 0.24 0.03 0.06 2 9 -0.16 -0.00 0.24 0.05 -0.06 -0.06 0.05 0.07 -0.11 3 9 0.12 -0.02 -0.02 -0.07 0.01 0.00 -0.04 0.04 0.01 4 8 0.12 -0.02 0.00 0.01 0.00 0.00 -0.10 0.04 0.00 5 1 0.12 -0.03 0.01 0.01 -0.01 -0.01 -0.11 0.06 0.08 6 7 -0.05 0.02 -0.12 0.05 0.04 0.03 -0.14 -0.13 0.03 7 7 -0.03 0.01 -0.09 0.00 0.04 0.02 -0.06 -0.10 -0.04 8 7 0.03 0.01 -0.08 0.01 0.03 0.02 -0.08 -0.06 -0.00 9 7 0.10 -0.01 -0.00 -0.03 -0.00 -0.00 0.03 0.02 0.02 10 7 -0.18 0.04 -0.08 0.10 0.01 0.03 -0.25 -0.07 -0.02 11 6 -0.07 0.02 -0.11 0.03 0.04 0.03 -0.10 -0.14 -0.02 12 6 0.02 0.01 -0.10 0.03 0.04 0.03 -0.12 -0.08 0.03 13 6 0.09 -0.01 -0.06 -0.02 0.03 0.02 -0.06 -0.00 -0.01 14 6 0.11 -0.02 0.00 -0.02 0.01 0.00 -0.07 0.04 -0.01 15 6 0.05 -0.02 0.06 -0.02 -0.01 -0.01 -0.04 0.05 -0.02 16 6 -0.03 -0.01 0.12 0.01 -0.03 -0.03 -0.01 0.05 -0.05 17 6 -0.09 -0.01 0.18 0.02 -0.05 -0.04 0.03 0.06 -0.08 18 6 -0.08 -0.01 0.18 -0.01 -0.05 -0.04 0.05 0.06 -0.09 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.03 0.02 0.05 -0.06 20 6 0.05 -0.02 0.05 -0.04 -0.01 -0.01 -0.02 0.05 -0.02 21 6 0.15 -0.02 0.01 -0.03 0.00 -0.00 -0.05 0.05 -0.00 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.03 0.03 23 6 -0.00 -0.01 -0.02 -0.03 -0.00 -0.01 0.28 0.01 0.07 24 6 0.03 -0.00 -0.01 -0.03 -0.00 -0.00 0.14 0.01 0.05 25 6 -0.00 0.00 -0.03 -0.02 -0.00 0.00 0.09 0.00 0.04 26 6 -0.15 -0.00 -0.05 -0.23 -0.03 -0.04 -0.03 -0.02 0.01 27 6 -0.20 0.01 -0.06 -0.20 -0.03 -0.04 -0.11 -0.04 -0.01 28 6 -0.09 0.02 -0.05 0.04 0.00 0.02 -0.06 -0.03 0.01 29 6 0.07 0.03 -0.03 0.25 0.02 0.06 0.07 -0.01 0.05 30 6 0.11 0.02 -0.02 0.22 0.02 0.06 0.14 0.00 0.06 31 6 -0.14 0.03 -0.07 0.07 0.00 0.02 -0.16 -0.05 -0.01 32 1 -0.13 0.03 -0.11 0.03 0.04 0.03 -0.09 -0.18 -0.03 33 1 0.06 0.01 -0.10 0.04 0.04 0.03 -0.15 -0.06 0.06 34 1 -0.04 -0.01 0.12 0.04 -0.03 -0.03 -0.02 0.05 -0.04 35 1 -0.13 -0.00 0.24 -0.01 -0.06 -0.06 0.08 0.07 -0.12 36 1 0.19 -0.03 0.02 -0.04 0.01 -0.00 -0.12 0.05 -0.02 37 1 -0.05 -0.00 -0.03 -0.02 -0.00 -0.01 0.41 0.00 0.10 38 1 -0.25 -0.01 -0.06 -0.42 -0.05 -0.09 -0.08 -0.02 -0.01 39 1 -0.32 0.00 -0.08 -0.37 -0.05 -0.08 -0.21 -0.05 -0.03 40 1 0.15 0.04 -0.02 0.43 0.04 0.11 0.11 -0.01 0.06 41 1 0.22 0.02 0.00 0.38 0.04 0.09 0.24 0.02 0.09 42 1 0.09 -0.01 -0.07 -0.03 0.03 0.02 -0.04 -0.01 -0.05 43 1 0.13 -0.01 -0.09 -0.01 0.04 0.03 -0.07 0.01 0.00 4 5 6 A A A Frequencies -- 29.4461 39.5186 43.1727 Red. masses -- 7.5054 7.1405 9.2888 Frc consts -- 0.0038 0.0066 0.0102 IR Inten -- 0.7865 1.1482 1.7281 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.07 -0.06 0.10 -0.04 0.02 0.06 -0.12 0.01 2 9 -0.13 0.01 0.10 -0.22 0.07 0.09 0.07 0.15 -0.10 3 9 -0.01 0.07 -0.08 0.06 -0.05 -0.09 -0.13 0.00 0.21 4 8 0.04 0.07 -0.01 -0.09 -0.03 -0.05 -0.02 -0.03 -0.08 5 1 0.05 0.05 -0.05 -0.10 -0.03 0.01 -0.02 -0.03 -0.05 6 7 0.23 -0.21 0.20 0.13 0.06 0.04 0.17 -0.02 0.06 7 7 -0.06 -0.13 -0.10 0.24 0.04 0.14 -0.15 -0.03 -0.04 8 7 0.05 -0.02 0.03 0.00 -0.01 0.05 0.01 -0.01 0.01 9 7 -0.01 0.05 -0.03 -0.09 -0.04 -0.03 -0.02 -0.12 -0.02 10 7 0.03 -0.13 0.03 0.02 0.06 -0.04 0.04 0.25 -0.14 11 6 0.05 -0.24 0.01 0.30 0.08 0.13 -0.04 -0.03 -0.00 12 6 0.23 -0.07 0.21 -0.05 0.01 -0.01 0.20 -0.00 0.07 13 6 0.01 0.10 -0.01 -0.07 -0.05 0.04 -0.03 -0.00 -0.00 14 6 0.01 0.08 -0.02 -0.08 -0.03 -0.03 -0.03 -0.04 -0.02 15 6 -0.02 0.05 -0.02 -0.05 -0.01 -0.04 -0.03 0.01 0.02 16 6 -0.05 0.04 0.02 -0.13 0.02 0.01 0.02 0.05 -0.06 17 6 -0.09 0.02 0.05 -0.13 0.04 0.03 0.00 0.10 -0.01 18 6 -0.10 0.02 0.03 -0.05 0.04 -0.00 -0.08 0.10 0.14 19 6 -0.07 0.04 -0.01 0.02 0.01 -0.05 -0.13 0.07 0.21 20 6 -0.03 0.05 -0.04 0.01 -0.02 -0.06 -0.10 0.02 0.15 21 6 -0.00 0.08 -0.03 -0.12 -0.03 -0.04 -0.03 -0.09 -0.00 22 6 -0.01 0.07 -0.03 -0.06 -0.04 -0.02 -0.00 -0.12 -0.01 23 6 -0.01 0.04 -0.06 0.13 -0.04 0.03 0.06 -0.11 0.01 24 6 -0.01 0.04 -0.04 0.01 -0.03 -0.00 0.02 -0.11 -0.01 25 6 -0.01 0.01 -0.03 0.01 -0.02 -0.01 0.01 -0.06 -0.03 26 6 0.00 -0.02 -0.05 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 27 6 0.01 -0.05 -0.04 -0.01 0.01 -0.01 -0.00 0.06 -0.01 28 6 0.01 -0.06 0.00 0.01 0.02 -0.02 0.01 0.08 -0.08 29 6 0.00 -0.03 0.02 0.03 0.00 -0.03 0.02 0.02 -0.12 30 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.02 -0.05 -0.10 31 6 0.02 -0.09 0.02 0.01 0.04 -0.03 0.03 0.16 -0.11 32 1 -0.00 -0.35 -0.05 0.48 0.12 0.19 -0.12 -0.05 -0.03 33 1 0.34 -0.01 0.33 -0.22 -0.02 -0.08 0.35 0.01 0.12 34 1 -0.05 0.04 0.04 -0.20 0.02 0.03 0.09 0.06 -0.16 35 1 -0.14 0.01 0.06 -0.05 0.07 0.02 -0.10 0.13 0.18 36 1 -0.01 0.08 -0.03 -0.18 -0.03 -0.06 -0.07 -0.10 0.03 37 1 -0.02 0.04 -0.08 0.24 -0.04 0.06 0.10 -0.11 0.03 38 1 0.00 -0.01 -0.08 -0.03 -0.01 0.01 -0.02 -0.02 0.07 39 1 0.02 -0.07 -0.05 -0.03 0.02 -0.00 -0.01 0.11 0.03 40 1 0.00 -0.03 0.05 0.04 0.01 -0.05 0.03 0.03 -0.18 41 1 -0.02 0.02 0.02 0.04 -0.03 -0.03 0.02 -0.10 -0.13 42 1 -0.03 0.13 -0.10 -0.05 -0.06 0.08 -0.06 0.00 0.00 43 1 0.02 0.19 0.06 -0.12 -0.08 0.05 -0.02 0.01 0.01 7 8 9 A A A Frequencies -- 54.8182 60.3655 84.3499 Red. masses -- 6.8942 8.9701 7.9632 Frc consts -- 0.0122 0.0193 0.0334 IR Inten -- 0.1357 0.7909 0.2829 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.02 -0.04 0.19 0.02 0.01 -0.05 -0.04 -0.09 2 9 0.06 -0.03 -0.04 0.06 -0.03 0.02 -0.03 -0.07 0.09 3 9 -0.15 0.05 0.09 -0.04 0.06 0.05 -0.01 0.10 -0.04 4 8 -0.00 0.02 -0.01 0.09 0.04 0.02 0.09 0.09 0.03 5 1 0.00 0.03 -0.04 0.08 0.03 0.05 0.11 0.04 -0.03 6 7 -0.04 -0.08 -0.02 -0.19 -0.10 -0.01 -0.21 -0.05 0.13 7 7 0.28 -0.04 0.01 0.17 -0.04 -0.02 0.05 0.03 0.04 8 7 0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.09 0.10 9 7 0.13 0.02 0.01 -0.12 0.01 -0.04 0.02 -0.10 0.04 10 7 -0.15 -0.04 -0.04 0.35 0.03 0.06 -0.06 0.23 -0.17 11 6 0.24 -0.07 0.02 0.04 -0.10 -0.02 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.05 -0.20 -0.04 -0.01 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.06 0.06 -0.02 0.01 0.17 0.07 14 6 0.02 0.02 -0.02 0.07 0.05 0.01 0.02 0.10 0.05 15 6 -0.01 0.01 0.00 0.04 0.03 0.03 0.01 0.07 0.03 16 6 0.05 -0.00 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 -0.01 -0.01 0.01 0.03 -0.01 0.04 0.01 -0.02 0.02 18 6 -0.14 -0.01 0.10 -0.05 -0.01 0.08 0.07 -0.02 -0.10 19 6 -0.19 0.01 0.14 -0.07 0.02 0.08 0.08 0.01 -0.14 20 6 -0.12 0.02 0.08 -0.02 0.03 0.05 0.03 0.06 -0.05 21 6 0.07 0.01 -0.00 0.03 0.04 0.01 -0.02 0.04 0.05 22 6 0.05 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.03 0.01 23 6 -0.07 0.03 -0.04 0.06 -0.00 -0.02 -0.02 -0.12 -0.07 24 6 0.06 0.03 -0.00 -0.11 -0.01 -0.05 0.02 -0.14 -0.00 25 6 0.09 0.02 0.01 -0.20 -0.02 -0.07 0.05 -0.14 0.00 26 6 0.09 0.02 -0.00 -0.19 -0.02 -0.07 0.05 -0.10 0.04 27 6 0.06 0.01 -0.01 -0.13 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.02 0.00 -0.01 -0.07 -0.01 -0.03 0.05 -0.03 -0.05 29 6 0.05 0.01 0.01 -0.15 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.09 0.02 0.01 -0.21 -0.02 -0.07 0.07 -0.13 -0.05 31 6 -0.06 -0.02 -0.02 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.42 -0.09 0.05 0.11 -0.14 -0.02 -0.09 -0.12 0.03 33 1 -0.40 -0.05 -0.08 -0.35 -0.02 -0.00 -0.21 0.08 0.20 34 1 0.15 -0.00 -0.11 0.12 0.01 -0.01 -0.05 0.02 0.14 35 1 -0.20 -0.03 0.14 -0.09 -0.03 0.11 0.11 -0.05 -0.17 36 1 0.13 0.01 0.01 -0.03 0.04 0.01 -0.04 0.04 0.10 37 1 -0.15 0.03 -0.05 0.12 -0.02 -0.02 -0.04 -0.15 -0.11 38 1 0.11 0.02 -0.00 -0.21 -0.02 -0.07 0.05 -0.10 0.08 39 1 0.04 -0.00 -0.01 -0.09 -0.02 -0.04 0.04 -0.00 0.05 40 1 0.04 0.01 0.01 -0.12 -0.02 -0.04 0.07 -0.07 -0.12 41 1 0.10 0.03 0.02 -0.24 -0.02 -0.07 0.08 -0.17 -0.08 42 1 0.00 0.02 -0.09 0.04 0.07 -0.08 -0.04 0.19 0.01 43 1 0.02 0.05 -0.02 0.08 0.11 0.01 0.03 0.24 0.12 10 11 12 A A A Frequencies -- 103.7905 126.7192 138.4357 Red. masses -- 6.7500 7.6968 9.5271 Frc consts -- 0.0428 0.0728 0.1076 IR Inten -- 2.3978 1.3309 0.0687 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.08 0.07 -0.02 -0.00 -0.04 2 9 -0.04 -0.01 0.02 -0.07 0.05 0.05 -0.16 0.01 0.10 3 9 -0.12 0.04 0.09 -0.09 -0.05 0.18 -0.20 -0.01 0.21 4 8 -0.03 0.02 0.01 0.20 -0.04 -0.07 -0.06 -0.03 -0.01 5 1 -0.04 0.01 0.10 0.22 -0.15 -0.06 -0.06 0.01 -0.06 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.02 -0.11 0.03 0.06 7 7 0.00 -0.01 -0.15 0.06 0.02 -0.11 -0.00 0.00 0.17 8 7 -0.12 0.02 -0.15 0.01 0.09 -0.05 0.10 -0.03 0.15 9 7 0.17 -0.03 0.10 -0.21 -0.03 -0.10 0.25 0.02 0.00 10 7 0.10 0.09 0.04 -0.15 -0.21 0.05 0.16 -0.23 0.04 11 6 0.17 -0.03 -0.09 0.03 -0.06 -0.07 -0.12 0.04 0.12 12 6 0.01 0.01 -0.09 -0.05 0.05 0.02 0.03 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.16 -0.06 0.01 -0.07 0.12 14 6 -0.03 0.02 0.01 0.05 -0.02 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.04 0.06 -0.02 -0.03 0.02 0.03 -0.02 -0.05 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.01 -0.05 17 6 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.14 0.00 -0.17 0.14 0.01 -0.07 0.10 -0.01 -0.11 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.08 -0.01 -0.08 20 6 -0.03 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.02 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.03 0.04 -0.02 -0.02 22 6 0.13 -0.02 0.08 -0.12 -0.08 -0.05 0.14 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.03 -0.00 0.05 0.02 0.03 -0.03 24 6 0.04 -0.04 0.06 -0.13 0.02 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.04 0.05 -0.04 0.07 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 -0.00 0.07 -0.09 27 6 -0.08 -0.02 0.04 0.11 0.09 -0.00 -0.09 0.07 -0.12 28 6 -0.08 -0.02 0.03 0.12 0.09 0.01 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.11 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.08 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.02 -0.01 0.02 -0.01 -0.02 -0.09 32 1 0.29 -0.05 -0.08 0.05 -0.13 -0.09 -0.21 0.08 0.11 33 1 -0.04 0.02 -0.07 -0.10 0.09 0.08 0.07 -0.04 0.06 34 1 -0.18 0.02 0.16 -0.12 -0.01 0.07 -0.01 -0.01 -0.04 35 1 0.27 0.01 -0.31 0.22 0.04 -0.14 0.17 0.01 -0.17 36 1 0.16 -0.02 0.10 -0.14 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.16 -0.03 -0.01 0.04 0.02 0.10 -0.08 0.05 -0.04 38 1 -0.05 -0.03 0.07 0.00 0.08 -0.02 0.03 0.07 -0.08 39 1 -0.09 -0.01 0.05 0.13 0.09 0.00 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.14 0.10 0.01 -0.11 0.07 -0.15 41 1 -0.05 -0.05 0.02 0.01 0.08 -0.02 0.04 0.06 -0.12 42 1 -0.09 0.07 -0.20 -0.11 0.20 -0.15 0.03 -0.09 0.19 43 1 0.02 0.11 -0.15 0.12 0.28 -0.03 -0.08 -0.12 0.15 13 14 15 A A A Frequencies -- 150.2654 163.2311 170.4983 Red. masses -- 8.4052 9.0885 9.4811 Frc consts -- 0.1118 0.1427 0.1624 IR Inten -- 8.2346 8.8976 0.3472 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.10 -0.07 -0.01 0.12 -0.03 -0.01 -0.09 0.10 2 9 -0.01 -0.10 0.17 -0.14 0.13 -0.05 -0.14 -0.03 0.11 3 9 -0.14 0.08 0.20 -0.06 -0.23 0.16 -0.13 0.23 -0.04 4 8 -0.16 0.03 0.10 0.15 -0.07 0.02 0.01 0.01 -0.24 5 1 -0.18 0.13 0.15 0.20 -0.16 -0.21 -0.03 0.06 0.00 6 7 0.09 0.03 -0.09 -0.06 -0.01 0.01 -0.06 -0.01 -0.09 7 7 -0.06 -0.06 0.05 0.05 0.02 -0.02 0.08 -0.03 0.02 8 7 -0.05 -0.13 -0.03 0.08 0.04 0.01 0.19 -0.06 0.02 9 7 -0.19 0.07 -0.05 0.01 0.12 -0.01 -0.01 -0.05 -0.01 10 7 -0.11 0.09 -0.13 0.03 0.33 -0.07 -0.05 0.14 0.07 11 6 0.02 0.05 0.01 -0.03 -0.01 -0.02 -0.07 -0.00 -0.04 12 6 0.05 -0.08 -0.11 0.01 0.03 0.03 0.10 -0.05 -0.05 13 6 0.01 -0.18 0.01 0.03 0.06 -0.01 0.11 -0.08 0.01 14 6 0.00 0.01 0.04 0.02 -0.05 -0.04 0.06 -0.01 -0.09 15 6 0.05 0.04 0.05 0.00 -0.14 -0.09 0.16 0.10 -0.16 16 6 0.07 0.00 0.07 -0.01 -0.09 -0.12 0.19 0.08 -0.18 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.06 0.01 0.03 -0.08 18 6 0.11 -0.04 -0.04 0.06 0.01 -0.00 -0.07 0.02 -0.08 19 6 0.07 0.00 -0.03 0.05 -0.04 0.04 -0.05 0.03 -0.11 20 6 0.00 0.04 0.06 -0.01 -0.14 0.01 0.03 0.11 -0.11 21 6 0.02 0.10 0.01 -0.04 0.03 -0.07 0.02 -0.10 -0.04 22 6 -0.08 0.10 -0.03 -0.02 0.10 -0.02 0.01 -0.08 -0.00 23 6 0.00 0.04 -0.09 0.05 0.10 -0.03 -0.05 -0.01 0.08 24 6 -0.13 0.02 -0.07 0.04 0.10 -0.01 -0.04 0.00 0.04 25 6 -0.07 -0.02 -0.05 0.03 0.01 0.03 -0.03 0.01 0.06 26 6 0.01 -0.04 -0.06 0.02 -0.06 -0.02 -0.02 0.00 0.07 27 6 0.11 -0.06 -0.02 -0.03 -0.16 0.01 -0.01 -0.03 0.10 28 6 0.13 -0.06 -0.00 -0.06 -0.18 0.09 -0.01 -0.03 0.14 29 6 0.10 -0.04 0.01 -0.06 -0.12 0.14 -0.02 -0.03 0.14 30 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.12 -0.03 -0.00 0.11 31 6 0.05 -0.03 -0.04 -0.03 -0.06 0.06 -0.02 0.01 0.12 32 1 0.03 0.13 0.05 -0.07 -0.04 -0.04 -0.18 0.03 -0.05 33 1 0.09 -0.14 -0.19 0.01 0.04 0.06 0.15 -0.07 -0.08 34 1 0.08 0.00 0.10 -0.07 -0.09 -0.16 0.27 0.08 -0.20 35 1 0.13 -0.06 -0.09 0.08 0.05 0.01 -0.15 -0.00 -0.01 36 1 0.04 0.10 -0.02 -0.05 0.03 -0.14 -0.01 -0.10 -0.03 37 1 0.08 0.01 -0.10 0.06 0.10 -0.03 -0.07 0.01 0.11 38 1 -0.02 -0.04 -0.09 0.05 -0.05 -0.09 -0.02 0.00 0.07 39 1 0.15 -0.07 -0.03 -0.02 -0.23 -0.05 0.01 -0.06 0.07 40 1 0.13 -0.04 0.05 -0.09 -0.13 0.21 -0.02 -0.03 0.15 41 1 -0.04 -0.01 -0.01 -0.02 0.05 0.17 -0.05 0.03 0.14 42 1 0.15 -0.23 0.07 -0.04 0.08 -0.03 0.15 -0.10 0.06 43 1 -0.05 -0.30 -0.04 0.05 0.12 0.03 0.03 -0.13 0.03 16 17 18 A A A Frequencies -- 188.6103 218.5068 235.3768 Red. masses -- 7.5035 7.0537 6.8502 Frc consts -- 0.1573 0.1984 0.2236 IR Inten -- 1.2565 6.5648 2.9072 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.00 -0.03 -0.01 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.08 0.11 0.13 -0.06 -0.03 0.04 0.04 -0.12 3 9 0.01 0.06 0.05 0.01 0.09 -0.03 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.02 -0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.07 -0.03 -0.05 0.14 0.09 -0.04 -0.04 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.05 -0.00 -0.06 0.06 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.16 0.00 -0.05 0.02 0.05 -0.09 -0.08 -0.01 0.01 10 7 0.17 0.00 0.05 0.05 0.12 -0.13 -0.02 -0.04 0.11 11 6 0.04 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.01 0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.02 15 6 0.06 0.04 0.02 -0.11 0.05 0.13 -0.13 0.00 0.09 16 6 0.08 0.01 0.03 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.04 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 19 6 0.04 0.01 0.02 -0.00 0.02 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.06 0.06 -0.10 0.00 0.03 21 6 -0.13 -0.00 -0.04 0.03 -0.10 -0.03 0.06 0.03 -0.00 22 6 -0.25 -0.00 -0.07 0.01 -0.07 -0.03 -0.05 0.05 -0.01 23 6 0.29 0.00 0.08 -0.04 0.09 0.08 0.08 -0.04 -0.06 24 6 0.17 0.01 0.04 0.01 0.12 -0.05 0.01 -0.06 0.01 25 6 0.19 0.01 0.05 0.04 0.13 -0.07 0.01 -0.07 0.05 26 6 0.09 0.01 0.03 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.13 -0.00 -0.02 0.02 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.20 -0.01 -0.05 -0.02 -0.15 -0.04 -0.02 0.08 0.05 29 6 -0.11 -0.01 -0.03 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.07 0.02 31 6 -0.11 -0.00 -0.02 -0.00 -0.14 -0.05 -0.03 0.09 0.05 32 1 0.07 -0.02 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.02 -0.02 0.02 0.22 -0.11 -0.12 34 1 0.10 0.01 0.04 -0.23 0.05 0.28 -0.34 0.01 0.22 35 1 0.00 -0.03 0.06 0.11 0.00 -0.12 0.12 0.02 -0.18 36 1 -0.12 -0.01 -0.02 0.06 -0.10 -0.02 0.13 0.03 -0.02 37 1 0.54 -0.00 0.16 -0.07 0.15 0.14 0.18 -0.08 -0.08 38 1 0.13 0.01 0.06 0.11 0.05 -0.28 -0.04 -0.02 0.18 39 1 -0.20 -0.00 -0.03 0.03 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.16 -0.01 -0.06 -0.05 -0.06 0.19 0.01 0.03 -0.09 41 1 0.16 0.00 0.03 0.01 0.19 0.08 0.02 -0.10 -0.01 42 1 0.01 0.01 -0.05 -0.04 -0.02 0.04 0.16 -0.08 0.02 43 1 0.04 0.01 -0.06 -0.04 -0.01 0.05 -0.01 -0.09 0.07 19 20 21 A A A Frequencies -- 269.9780 281.2927 287.5022 Red. masses -- 11.4551 6.1826 6.5509 Frc consts -- 0.4919 0.2882 0.3190 IR Inten -- 2.6256 2.2163 2.4852 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.05 0.18 -0.13 -0.02 0.04 -0.06 0.03 -0.05 2 9 -0.13 0.20 -0.12 -0.00 -0.02 0.00 0.00 0.04 -0.01 3 9 -0.11 0.13 -0.12 0.01 -0.05 0.01 -0.04 0.12 -0.04 4 8 0.17 0.01 0.47 -0.17 0.03 0.07 0.30 -0.09 -0.07 5 1 0.24 -0.07 0.01 -0.18 0.17 -0.06 0.37 -0.31 -0.26 6 7 0.02 0.01 -0.10 -0.05 -0.02 -0.01 0.07 0.03 0.01 7 7 0.01 -0.05 0.03 0.10 0.04 -0.08 -0.15 -0.06 0.12 8 7 0.04 -0.10 -0.01 0.13 0.08 -0.01 -0.21 -0.12 0.02 9 7 -0.12 -0.01 0.03 0.06 0.00 0.02 0.10 0.02 0.01 10 7 0.08 -0.04 -0.15 -0.12 -0.02 -0.07 -0.10 0.00 -0.01 11 6 -0.00 0.02 -0.02 -0.02 -0.03 -0.07 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.06 0.06 0.03 -0.10 -0.09 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.05 0.13 -0.01 0.01 0.00 0.04 -0.05 0.00 15 6 0.02 -0.02 -0.02 -0.01 0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.00 -0.07 0.00 -0.00 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.07 -0.01 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.01 0.00 0.00 0.02 -0.01 19 6 -0.07 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 20 6 -0.04 -0.01 -0.07 -0.00 -0.01 -0.00 0.00 0.02 0.00 21 6 0.05 0.06 0.12 0.06 0.00 0.03 -0.03 -0.04 -0.04 22 6 -0.05 -0.01 0.06 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.03 0.00 0.15 0.28 0.01 0.12 0.17 0.01 0.01 24 6 -0.05 0.01 0.05 0.12 0.02 0.04 0.11 0.01 0.01 25 6 0.04 0.01 0.00 -0.10 0.01 -0.03 -0.06 0.00 -0.02 26 6 0.07 -0.03 -0.05 -0.17 -0.02 -0.07 -0.13 -0.00 -0.03 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 0.00 0.00 0.00 28 6 -0.02 -0.06 -0.13 0.20 -0.00 0.01 0.13 0.02 0.04 29 6 0.02 -0.01 -0.08 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.07 0.01 -0.06 -0.18 -0.00 -0.05 -0.13 -0.01 -0.02 31 6 -0.01 -0.07 -0.15 0.18 -0.01 0.01 0.12 0.01 0.05 32 1 -0.03 0.08 0.00 -0.08 -0.09 -0.11 0.12 0.13 0.17 33 1 0.10 -0.11 -0.15 0.09 0.09 0.08 -0.14 -0.13 -0.12 34 1 -0.04 -0.01 -0.05 0.01 -0.00 -0.03 -0.05 0.02 0.03 35 1 -0.04 0.01 -0.07 0.00 -0.00 -0.01 0.01 0.01 -0.02 36 1 0.02 0.06 0.19 0.19 -0.01 0.10 -0.03 -0.04 -0.09 37 1 -0.01 0.03 0.20 0.45 0.02 0.19 0.23 0.01 0.02 38 1 0.11 -0.02 -0.09 -0.30 -0.03 -0.11 -0.22 -0.02 -0.05 39 1 0.00 -0.04 -0.06 0.02 -0.03 -0.03 -0.00 -0.01 -0.01 40 1 0.01 -0.02 -0.03 -0.00 -0.01 0.02 -0.01 -0.00 0.01 41 1 0.10 -0.01 -0.07 -0.27 -0.01 -0.07 -0.20 -0.01 -0.03 42 1 0.16 -0.02 -0.08 -0.02 0.02 0.05 0.02 -0.02 -0.09 43 1 0.11 -0.00 0.02 0.02 0.01 -0.02 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.3610 339.5324 349.0095 Red. masses -- 9.2296 7.0434 4.8221 Frc consts -- 0.5137 0.4784 0.3461 IR Inten -- 5.2782 9.2259 11.1512 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.19 -0.17 0.01 0.07 -0.04 -0.03 -0.02 0.00 2 9 0.00 0.02 -0.02 -0.06 0.14 -0.06 -0.06 0.02 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.25 -0.09 0.01 -0.14 0.01 4 8 -0.06 0.01 0.31 -0.10 -0.22 -0.01 0.01 0.15 -0.17 5 1 0.01 0.09 -0.37 -0.13 -0.14 0.07 -0.05 0.22 0.17 6 7 0.01 0.01 0.03 -0.03 -0.02 0.11 0.03 0.02 0.05 7 7 -0.02 0.01 0.01 0.01 0.09 -0.08 -0.08 -0.01 0.06 8 7 -0.03 0.01 0.01 -0.02 0.14 -0.02 -0.10 -0.03 0.02 9 7 0.03 -0.12 -0.18 -0.09 0.05 -0.01 -0.13 -0.01 -0.03 10 7 -0.04 0.13 0.16 0.02 -0.01 0.01 0.02 0.00 -0.00 11 6 0.01 0.01 0.02 0.01 -0.04 -0.01 0.01 0.02 0.07 12 6 -0.02 0.01 0.02 -0.05 0.11 0.11 -0.07 -0.02 0.03 13 6 0.01 0.00 0.00 -0.02 -0.09 0.01 0.07 0.00 0.02 14 6 0.02 0.03 0.02 0.03 -0.23 0.02 0.09 0.09 0.03 15 6 0.01 -0.00 0.00 0.05 -0.07 0.06 -0.01 0.02 -0.01 16 6 -0.02 0.00 0.02 0.02 -0.05 0.02 0.02 -0.02 -0.03 17 6 -0.01 0.01 0.01 0.02 -0.04 0.01 -0.02 -0.03 -0.03 18 6 0.00 0.01 -0.01 0.05 -0.06 0.01 -0.02 -0.02 -0.04 19 6 -0.01 0.02 -0.01 0.02 -0.12 0.04 -0.04 -0.01 -0.03 20 6 -0.01 0.00 -0.02 0.05 -0.05 0.05 -0.04 -0.01 -0.02 21 6 0.09 0.01 -0.01 0.21 -0.12 0.01 0.33 0.01 0.12 22 6 0.05 -0.15 -0.15 -0.02 0.04 0.01 -0.00 0.00 0.00 23 6 0.08 -0.06 -0.12 0.05 0.02 -0.03 0.08 -0.01 0.04 24 6 0.02 -0.02 -0.12 -0.04 0.01 -0.02 -0.05 -0.01 -0.01 25 6 0.01 0.14 -0.10 -0.00 -0.03 0.01 -0.01 0.01 -0.00 26 6 0.02 0.15 -0.08 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.02 0.01 0.01 0.02 0.02 -0.00 -0.00 28 6 -0.05 -0.00 0.16 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 29 6 -0.04 0.03 0.16 0.01 -0.01 -0.01 0.01 0.00 0.01 30 6 -0.02 0.14 0.09 0.03 -0.03 0.00 0.03 0.02 0.01 31 6 -0.06 -0.02 0.21 -0.03 0.02 -0.01 -0.04 -0.01 -0.01 32 1 0.02 0.00 0.03 0.05 -0.14 -0.05 0.06 0.04 0.10 33 1 -0.03 0.02 0.03 -0.09 0.18 0.21 -0.10 -0.02 0.01 34 1 -0.05 -0.00 -0.00 0.02 -0.05 0.02 0.07 -0.02 -0.04 35 1 0.02 -0.00 -0.04 0.07 -0.04 0.00 -0.01 -0.04 -0.06 36 1 0.14 -0.01 0.13 0.50 -0.11 -0.07 0.65 -0.01 0.24 37 1 0.12 -0.05 -0.09 0.13 0.01 -0.03 0.23 -0.02 0.07 38 1 0.03 0.16 -0.12 0.03 -0.02 0.05 0.04 0.01 -0.01 39 1 0.05 -0.09 -0.12 0.01 0.02 0.03 0.03 -0.00 -0.00 40 1 -0.05 0.02 0.20 0.02 -0.00 -0.03 0.02 0.00 0.02 41 1 -0.05 0.27 0.19 0.05 -0.04 -0.00 0.05 0.02 0.02 42 1 0.03 -0.00 0.01 -0.14 -0.08 0.20 0.18 -0.03 0.02 43 1 0.02 -0.01 -0.01 0.07 -0.13 -0.11 0.03 -0.07 -0.02 25 26 27 A A A Frequencies -- 365.3262 379.0510 395.0079 Red. masses -- 7.8387 2.6686 2.0232 Frc consts -- 0.6164 0.2259 0.1860 IR Inten -- 2.5470 16.0736 1.2757 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.01 -0.00 2 9 0.07 -0.02 -0.19 -0.06 0.12 -0.06 0.01 -0.03 0.01 3 9 -0.06 0.05 0.19 0.01 0.06 -0.01 0.02 0.02 0.01 4 8 0.00 0.02 0.01 -0.03 0.08 -0.06 -0.06 -0.05 0.01 5 1 -0.01 0.04 0.05 -0.14 0.09 0.81 -0.04 -0.02 -0.17 6 7 0.01 -0.00 0.02 0.00 0.01 -0.03 -0.01 0.02 -0.04 7 7 -0.02 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.04 0.07 8 7 -0.03 0.01 -0.01 0.01 -0.03 0.01 0.03 -0.07 0.03 9 7 -0.00 0.00 -0.00 0.03 -0.02 -0.01 -0.02 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 11 6 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.03 12 6 -0.02 0.01 0.01 0.02 -0.03 -0.03 0.03 -0.06 -0.03 13 6 0.03 -0.02 0.01 -0.01 0.06 -0.01 -0.09 0.15 -0.06 14 6 0.02 0.01 0.00 0.00 0.05 0.01 -0.03 -0.05 -0.01 15 6 0.11 0.03 -0.11 -0.01 -0.01 0.03 -0.01 -0.01 0.01 16 6 -0.11 0.01 0.07 0.04 -0.11 0.04 0.02 0.01 -0.04 17 6 -0.23 -0.03 0.13 0.04 -0.11 0.02 -0.01 0.01 -0.01 18 6 -0.25 -0.04 0.23 0.05 -0.12 0.05 -0.02 0.01 0.02 19 6 0.26 -0.06 -0.24 0.02 -0.08 0.02 0.04 -0.01 -0.01 20 6 0.28 0.00 -0.21 0.02 -0.02 0.05 0.03 -0.01 0.00 21 6 0.01 0.01 -0.00 -0.07 0.05 -0.01 0.08 -0.03 0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 23 6 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.02 0.00 -0.00 24 6 -0.00 0.00 0.00 0.04 -0.02 -0.00 -0.02 0.00 -0.00 25 6 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 28 6 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.00 0.00 31 6 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 -0.01 32 1 0.02 -0.01 0.00 -0.02 0.04 0.01 -0.06 0.09 0.05 33 1 -0.03 0.02 0.02 0.02 -0.05 -0.05 0.06 -0.09 -0.09 34 1 -0.10 0.01 0.12 0.12 -0.11 0.13 0.04 0.01 -0.07 35 1 -0.41 0.03 0.46 0.01 -0.15 0.07 -0.03 0.04 0.06 36 1 0.01 0.01 0.00 -0.20 0.05 -0.01 0.20 -0.04 0.02 37 1 0.00 0.01 0.01 -0.03 -0.02 -0.02 0.06 0.00 0.01 38 1 -0.00 -0.01 0.01 -0.02 0.02 -0.03 0.01 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.02 -0.02 -0.03 0.03 0.01 0.01 40 1 0.00 -0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.00 41 1 0.00 -0.02 -0.01 -0.04 0.03 0.01 0.03 -0.00 0.00 42 1 0.07 -0.04 0.06 -0.06 0.09 -0.13 -0.41 0.29 -0.42 43 1 0.01 -0.08 -0.03 0.03 0.17 0.06 0.12 0.57 0.15 28 29 30 A A A Frequencies -- 406.7724 434.2903 442.7609 Red. masses -- 2.8857 1.7940 4.0674 Frc consts -- 0.2813 0.1994 0.4698 IR Inten -- 0.0971 11.8364 30.6098 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.02 0.05 -0.07 2 9 0.00 0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.09 -0.03 3 9 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.06 0.02 0.04 4 8 0.00 0.00 -0.00 0.03 -0.05 0.06 0.08 -0.06 -0.00 5 1 0.00 -0.00 0.02 -0.07 -0.10 0.93 0.02 -0.20 0.68 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.01 7 7 0.00 0.00 -0.00 -0.01 0.01 0.01 0.03 0.01 -0.02 8 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.03 -0.07 0.00 -0.08 0.12 10 7 0.00 0.00 -0.00 -0.03 -0.00 0.03 0.05 0.02 -0.03 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.03 12 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 -0.00 13 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.04 0.01 14 6 -0.00 0.00 -0.00 0.02 -0.04 -0.01 -0.04 -0.04 0.05 15 6 0.00 0.00 -0.00 0.00 0.01 -0.04 -0.05 0.03 0.02 16 6 -0.00 -0.00 0.00 -0.02 0.05 -0.02 0.01 0.08 -0.08 17 6 0.00 -0.00 0.00 -0.01 0.05 -0.03 -0.04 0.04 -0.10 18 6 0.00 -0.00 0.00 -0.03 0.06 -0.03 -0.05 0.05 -0.03 19 6 -0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.04 -0.01 20 6 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.02 0.03 0.05 21 6 -0.01 0.00 -0.00 0.05 -0.00 -0.04 -0.03 -0.01 0.07 22 6 0.01 -0.00 0.00 -0.00 0.01 -0.05 0.02 0.01 0.10 23 6 -0.00 -0.00 -0.00 -0.02 0.04 -0.01 0.08 -0.12 0.01 24 6 -0.01 -0.00 -0.00 0.03 0.03 -0.04 -0.04 -0.11 0.06 25 6 0.01 0.00 0.00 0.05 -0.04 0.00 -0.11 0.08 -0.03 26 6 -0.20 -0.02 -0.04 -0.01 -0.03 0.02 0.01 0.08 -0.06 27 6 0.20 0.02 0.04 -0.03 0.00 0.01 0.07 0.01 -0.03 28 6 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.03 -0.02 -0.02 29 6 -0.20 -0.02 -0.05 -0.02 -0.03 -0.02 0.05 0.06 0.05 30 6 0.20 0.02 0.05 0.00 -0.05 -0.01 -0.01 0.12 0.00 31 6 -0.00 -0.00 -0.00 0.04 0.04 0.02 -0.09 -0.10 -0.02 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.04 33 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.04 0.02 0.01 34 1 -0.00 -0.00 0.00 -0.05 0.05 0.06 0.03 0.08 -0.01 35 1 0.00 -0.00 -0.00 -0.03 0.09 -0.01 -0.06 0.15 0.05 36 1 -0.02 0.00 -0.00 0.07 -0.00 -0.05 -0.06 -0.01 0.02 37 1 0.03 -0.00 0.00 -0.02 0.07 0.02 0.15 -0.20 -0.08 38 1 -0.46 -0.05 -0.10 -0.04 -0.04 0.04 0.09 0.10 -0.12 39 1 0.42 0.04 0.09 -0.07 0.00 0.01 0.16 -0.02 -0.04 40 1 -0.45 -0.05 -0.10 -0.05 -0.03 -0.07 0.12 0.06 0.14 41 1 0.43 0.05 0.10 -0.03 -0.06 -0.02 0.04 0.16 0.04 42 1 0.01 -0.01 0.01 -0.07 0.02 -0.04 -0.02 -0.05 0.07 43 1 -0.01 -0.02 -0.00 0.03 0.05 0.00 -0.05 -0.08 -0.01 31 32 33 A A A Frequencies -- 451.2274 458.9920 481.9555 Red. masses -- 7.7361 5.7766 5.3005 Frc consts -- 0.9280 0.7170 0.7254 IR Inten -- 68.3147 0.9734 9.5088 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.03 0.06 0.04 -0.04 0.01 0.02 -0.01 2 9 -0.20 -0.17 -0.18 0.02 0.02 0.03 0.01 -0.03 -0.01 3 9 0.24 0.13 0.16 -0.04 -0.04 -0.04 -0.02 0.03 0.03 4 8 0.02 0.04 0.03 0.00 -0.03 -0.04 -0.07 0.02 -0.03 5 1 0.10 0.02 -0.56 0.00 -0.03 -0.08 -0.10 0.15 0.03 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 7 7 0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.03 -0.01 0.00 8 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.02 0.03 -0.06 -0.10 -0.06 0.08 -0.03 -0.05 0.06 10 7 -0.05 -0.01 0.01 -0.10 -0.00 -0.07 -0.01 0.00 -0.04 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 13 6 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.06 0.05 0.00 14 6 -0.01 0.04 -0.01 -0.00 -0.03 0.06 0.05 -0.01 -0.00 15 6 -0.06 0.09 0.03 -0.04 -0.01 0.07 0.24 -0.06 -0.21 16 6 -0.05 0.09 -0.07 0.05 0.01 -0.04 -0.16 0.02 0.10 17 6 -0.12 -0.09 -0.20 0.02 0.03 0.01 -0.04 0.03 0.00 18 6 0.04 -0.06 -0.05 -0.06 0.03 0.02 0.09 0.03 -0.11 19 6 -0.01 -0.15 0.12 0.06 0.01 -0.09 -0.21 -0.05 0.25 20 6 0.07 0.10 0.23 -0.04 -0.02 -0.02 0.18 -0.07 -0.12 21 6 0.02 0.01 -0.01 0.05 -0.03 0.10 -0.01 0.01 0.01 22 6 -0.04 -0.01 -0.04 -0.12 -0.00 0.05 -0.01 0.02 0.03 23 6 -0.07 0.05 -0.01 -0.13 -0.09 -0.04 -0.02 -0.07 0.01 24 6 0.03 0.05 -0.02 0.05 -0.08 0.08 -0.01 -0.06 0.05 25 6 0.11 -0.02 0.02 0.26 0.10 0.07 0.03 0.04 0.02 26 6 0.00 -0.03 0.02 0.03 0.06 -0.03 0.01 0.03 -0.00 27 6 -0.07 -0.01 0.00 -0.16 -0.02 -0.07 -0.02 -0.00 -0.01 28 6 0.03 0.01 0.01 0.08 -0.01 0.00 0.01 -0.01 -0.01 29 6 -0.06 -0.03 -0.03 -0.17 0.03 -0.01 -0.03 0.03 0.01 30 6 0.01 -0.05 -0.00 0.01 0.10 0.01 0.00 0.06 0.01 31 6 0.10 0.05 0.02 0.28 -0.05 0.06 0.05 -0.05 -0.00 32 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 33 1 0.00 0.00 0.01 0.02 0.00 -0.00 -0.04 -0.02 -0.02 34 1 0.05 0.08 -0.01 0.09 0.01 -0.12 -0.45 0.02 0.25 35 1 0.18 0.13 -0.05 -0.13 0.02 0.09 0.29 0.08 -0.29 36 1 0.08 0.00 0.05 0.16 -0.03 0.10 -0.06 0.02 -0.01 37 1 -0.13 0.09 0.02 -0.18 -0.15 -0.15 -0.01 -0.11 -0.05 38 1 -0.07 -0.04 0.03 -0.11 0.06 -0.13 -0.00 0.04 -0.04 39 1 -0.16 -0.01 -0.01 -0.39 -0.06 -0.13 -0.05 -0.01 -0.02 40 1 -0.15 -0.03 -0.08 -0.42 -0.00 0.01 -0.07 0.02 0.05 41 1 -0.05 -0.06 -0.02 -0.15 0.11 -0.01 -0.02 0.06 0.01 42 1 0.11 -0.05 0.07 -0.04 0.01 -0.00 -0.06 0.11 -0.13 43 1 -0.08 -0.11 -0.02 0.03 0.02 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 536.4039 538.9473 552.3160 Red. masses -- 6.4363 8.0020 6.3915 Frc consts -- 1.0911 1.3694 1.1488 IR Inten -- 250.5601 36.9284 9.6216 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.06 -0.02 0.16 0.13 -0.08 -0.02 -0.01 2 9 -0.05 0.06 -0.04 -0.03 0.04 -0.02 0.02 0.00 0.03 3 9 0.08 -0.06 0.09 0.05 -0.04 0.06 -0.00 0.03 0.00 4 8 0.04 -0.10 0.06 0.01 -0.06 0.03 0.07 0.01 -0.01 5 1 0.07 -0.23 0.05 0.05 -0.13 -0.16 0.11 -0.19 -0.04 6 7 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 8 7 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.02 -0.01 0.01 0.01 -0.07 0.03 -0.15 0.01 -0.03 10 7 0.04 -0.06 -0.14 -0.07 0.11 0.23 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.01 13 6 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 -0.16 -0.04 -0.03 14 6 -0.06 -0.03 -0.06 -0.04 -0.03 -0.02 -0.13 0.05 -0.06 15 6 0.01 0.17 -0.09 0.02 0.11 -0.06 -0.04 -0.01 -0.04 16 6 0.04 -0.06 0.10 0.02 -0.03 0.07 -0.01 -0.05 -0.01 17 6 0.07 -0.14 0.02 0.06 -0.09 0.00 0.03 -0.02 0.01 18 6 0.03 -0.16 0.01 0.01 -0.10 0.00 0.04 -0.02 0.04 19 6 -0.15 0.26 -0.04 -0.11 0.16 -0.03 -0.00 0.02 0.05 20 6 -0.01 0.22 -0.12 0.01 0.14 -0.09 0.06 -0.01 -0.04 21 6 0.04 -0.08 -0.03 0.02 -0.05 -0.01 0.02 0.07 0.00 22 6 -0.05 -0.03 -0.02 -0.06 -0.01 0.01 0.40 0.02 0.10 23 6 -0.00 0.03 -0.03 -0.03 -0.13 0.05 0.11 -0.01 0.03 24 6 -0.01 0.03 0.05 0.01 -0.12 -0.05 -0.18 0.00 -0.05 25 6 -0.03 0.04 0.12 0.05 -0.06 -0.19 -0.02 -0.01 -0.01 26 6 -0.03 -0.01 0.12 0.04 0.03 -0.20 0.11 0.01 0.02 27 6 -0.02 -0.02 0.11 0.03 0.05 -0.19 -0.09 -0.01 -0.02 28 6 0.02 -0.02 -0.04 -0.02 0.03 0.06 -0.13 -0.02 -0.02 29 6 -0.02 0.07 0.07 0.03 -0.10 -0.11 -0.08 -0.02 -0.02 30 6 -0.03 0.07 0.08 0.05 -0.09 -0.15 0.10 0.00 0.02 31 6 0.02 -0.03 -0.14 -0.04 -0.00 0.24 0.25 0.05 0.06 32 1 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 33 1 0.04 0.01 0.02 0.02 0.00 0.01 0.08 0.01 0.02 34 1 0.11 -0.07 0.32 0.03 -0.04 0.21 -0.06 -0.05 0.05 35 1 -0.04 -0.41 -0.11 -0.06 -0.27 -0.05 0.04 -0.04 0.03 36 1 0.25 -0.08 -0.00 0.18 -0.06 0.02 -0.25 0.08 -0.06 37 1 0.04 0.01 -0.04 -0.01 -0.18 -0.01 0.28 -0.01 0.09 38 1 -0.03 -0.00 0.07 0.04 0.02 -0.14 0.28 0.03 0.06 39 1 -0.05 0.06 0.17 0.07 -0.08 -0.29 -0.01 -0.01 -0.01 40 1 -0.04 0.06 0.16 0.06 -0.07 -0.26 0.02 -0.01 -0.01 41 1 -0.03 0.04 0.06 0.03 -0.05 -0.11 0.26 0.02 0.06 42 1 -0.13 -0.02 -0.00 -0.08 -0.00 -0.01 -0.03 -0.09 0.10 43 1 -0.10 -0.01 -0.01 -0.04 0.01 -0.00 -0.32 -0.17 -0.02 37 38 39 A A A Frequencies -- 560.6020 572.9225 577.0577 Red. masses -- 3.5335 6.7210 3.5670 Frc consts -- 0.6543 1.2998 0.6998 IR Inten -- 25.1721 7.2451 30.9143 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.01 0.01 0.04 -0.01 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.05 -0.02 0.01 0.00 -0.03 -0.00 0.00 3 9 -0.04 0.03 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.00 4 8 0.06 0.05 -0.03 -0.02 -0.00 -0.00 -0.04 -0.01 0.01 5 1 0.11 -0.14 -0.07 -0.03 0.05 -0.02 -0.05 0.10 -0.02 6 7 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 -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 0.02 0.02 0.01 0.04 -0.04 0.01 0.09 0.01 0.00 10 7 0.02 0.01 0.01 -0.03 -0.13 0.06 -0.07 0.01 -0.04 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.14 -0.03 -0.01 0.04 0.01 0.02 0.09 0.02 0.01 14 6 -0.11 0.05 -0.01 0.03 -0.01 0.04 0.07 -0.02 0.02 15 6 -0.07 -0.04 0.02 0.00 0.01 0.03 -0.01 0.01 0.05 16 6 -0.07 -0.02 0.01 -0.01 0.03 0.03 -0.03 0.03 0.03 17 6 0.20 0.01 -0.18 0.07 0.00 -0.07 0.10 0.00 -0.11 18 6 0.00 0.02 0.07 -0.03 0.00 -0.01 -0.04 0.01 0.01 19 6 -0.00 -0.03 0.07 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 20 6 0.13 -0.05 -0.10 0.02 0.01 -0.02 -0.00 0.01 -0.01 21 6 0.06 0.07 0.05 -0.02 -0.04 0.02 -0.02 -0.03 -0.02 22 6 -0.10 0.04 -0.02 -0.05 -0.05 0.00 -0.12 -0.02 -0.04 23 6 -0.03 0.01 -0.01 0.00 -0.03 0.01 0.01 0.02 0.00 24 6 0.03 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 25 6 0.02 -0.00 -0.00 -0.05 0.11 -0.06 -0.16 -0.04 -0.02 26 6 -0.02 -0.01 -0.01 0.01 0.10 -0.04 0.04 -0.02 0.03 27 6 0.02 0.00 -0.01 -0.01 -0.20 0.09 -0.02 0.04 -0.01 28 6 0.04 0.01 0.01 -0.06 -0.16 0.05 -0.20 0.01 -0.06 29 6 0.02 -0.00 -0.00 0.01 -0.23 0.04 -0.02 0.05 -0.01 30 6 -0.02 -0.01 -0.01 0.02 0.09 -0.05 0.05 -0.01 0.03 31 6 -0.07 -0.01 -0.01 0.06 0.50 -0.16 0.22 -0.08 0.08 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.02 0.00 0.01 33 1 0.09 0.00 0.01 -0.02 -0.00 -0.01 -0.06 -0.00 -0.01 34 1 -0.41 -0.02 0.23 -0.11 0.03 0.10 -0.17 0.03 0.13 35 1 -0.29 0.02 0.40 -0.14 -0.01 0.11 -0.23 -0.01 0.21 36 1 0.33 0.06 0.12 -0.02 -0.05 0.05 0.05 -0.04 -0.00 37 1 -0.04 0.04 0.02 -0.01 -0.06 -0.03 -0.06 0.03 -0.00 38 1 -0.09 -0.01 -0.02 0.17 0.14 -0.20 0.39 0.02 0.15 39 1 -0.02 -0.00 -0.02 0.14 -0.33 0.01 0.32 0.12 0.09 40 1 -0.03 -0.00 -0.02 0.07 -0.25 0.23 0.30 0.09 0.03 41 1 -0.09 -0.02 -0.02 0.09 0.25 0.09 0.40 -0.01 0.08 42 1 -0.00 -0.08 0.10 0.01 0.03 -0.02 0.04 0.04 -0.05 43 1 -0.28 -0.16 -0.02 0.09 0.05 0.01 0.16 0.08 0.01 40 41 42 A A A Frequencies -- 584.6077 596.8557 630.9911 Red. masses -- 3.6574 8.2319 8.4773 Frc consts -- 0.7365 1.7278 1.9886 IR Inten -- 35.6096 24.1573 323.1500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.01 0.14 0.09 -0.00 -0.19 -0.02 2 9 -0.04 -0.00 0.00 0.00 -0.10 0.00 -0.08 -0.13 -0.09 3 9 -0.00 -0.02 0.01 -0.04 0.08 -0.06 -0.03 0.03 -0.04 4 8 -0.06 -0.02 0.01 0.00 0.06 0.07 -0.04 -0.10 -0.05 5 1 -0.08 0.16 -0.10 -0.00 0.06 0.13 -0.08 0.05 0.00 6 7 0.02 0.01 0.02 0.00 0.02 0.06 0.06 0.00 0.01 7 7 -0.04 0.00 0.00 -0.05 0.01 0.04 -0.09 -0.00 -0.03 8 7 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.08 0.01 0.02 9 7 -0.07 -0.03 -0.06 0.04 -0.21 -0.08 -0.06 0.14 0.18 10 7 0.03 0.01 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.01 0.02 -0.00 0.02 0.06 0.02 -0.00 -0.00 12 6 -0.04 -0.00 0.00 -0.04 -0.01 0.04 -0.09 -0.00 -0.02 13 6 0.13 0.02 0.00 0.02 -0.02 -0.11 0.15 0.01 0.05 14 6 0.10 -0.03 0.01 0.03 0.06 -0.23 0.08 -0.08 0.02 15 6 -0.02 0.02 0.08 -0.08 -0.08 -0.12 -0.01 -0.04 -0.06 16 6 -0.05 0.04 0.06 -0.10 -0.14 -0.09 -0.07 -0.10 -0.03 17 6 0.17 -0.01 -0.17 -0.02 -0.01 -0.01 0.01 -0.05 -0.06 18 6 -0.06 -0.01 0.02 0.15 0.05 0.18 0.13 0.04 0.17 19 6 -0.00 0.00 -0.04 0.18 0.16 0.07 0.11 0.36 0.03 20 6 -0.01 0.03 -0.02 -0.08 -0.03 0.11 -0.09 0.05 0.02 21 6 -0.04 -0.06 -0.05 0.10 0.05 -0.21 -0.03 0.12 0.02 22 6 0.21 -0.08 0.04 -0.03 -0.04 -0.19 0.01 0.27 0.14 23 6 0.02 -0.00 0.02 -0.03 -0.15 0.07 0.02 -0.01 -0.06 24 6 -0.04 -0.01 -0.01 -0.00 -0.13 0.02 -0.01 -0.00 0.04 25 6 0.08 0.00 0.03 -0.02 0.04 0.03 0.01 0.01 -0.02 26 6 -0.01 -0.01 0.02 -0.02 0.06 0.08 0.02 0.01 -0.07 27 6 -0.01 0.01 0.01 -0.02 -0.01 0.09 0.01 -0.02 -0.06 28 6 0.09 0.02 0.01 -0.01 -0.02 -0.00 0.01 -0.01 0.01 29 6 -0.00 0.02 0.01 -0.01 0.02 0.04 0.01 -0.03 -0.03 30 6 -0.02 -0.00 0.01 -0.01 0.06 0.02 0.01 0.01 -0.04 31 6 -0.08 -0.05 -0.02 0.02 -0.04 -0.05 -0.02 0.05 0.03 32 1 0.03 0.01 0.02 0.01 0.01 0.06 0.02 -0.00 -0.00 33 1 -0.10 -0.00 -0.01 -0.10 0.01 0.05 -0.28 -0.01 -0.07 34 1 -0.26 0.04 0.23 -0.11 -0.14 -0.13 -0.14 -0.11 0.02 35 1 -0.36 -0.05 0.32 0.13 0.12 0.26 0.07 0.02 0.22 36 1 -0.37 -0.05 -0.11 0.26 0.03 -0.11 0.01 0.16 -0.23 37 1 0.05 -0.02 -0.00 0.02 -0.26 -0.06 -0.02 0.04 0.01 38 1 -0.19 -0.03 -0.01 -0.01 0.06 0.05 0.01 0.01 -0.10 39 1 -0.19 0.01 -0.01 -0.01 0.01 0.11 0.01 -0.07 -0.11 40 1 -0.17 0.00 -0.03 -0.01 0.00 0.11 -0.02 -0.03 -0.04 41 1 -0.18 -0.03 -0.04 -0.00 0.07 0.03 -0.01 0.03 -0.03 42 1 0.05 0.06 -0.07 0.12 -0.06 -0.03 -0.02 0.08 -0.06 43 1 0.22 0.11 0.01 -0.12 -0.12 -0.09 0.30 0.17 0.07 43 44 45 A A A Frequencies -- 647.7208 657.0930 661.4403 Red. masses -- 6.7555 3.9870 7.0788 Frc consts -- 1.6699 1.0143 1.8247 IR Inten -- 305.6428 44.2350 40.1975 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.09 0.06 0.00 0.01 0.00 -0.01 -0.02 0.03 2 9 0.05 0.10 0.06 0.03 0.03 0.03 0.02 0.03 0.02 3 9 0.07 -0.02 0.07 0.01 0.01 0.02 0.03 -0.00 0.02 4 8 -0.01 -0.08 -0.00 0.02 0.01 0.01 -0.01 -0.03 0.00 5 1 0.01 -0.07 -0.22 0.04 -0.10 0.02 -0.00 -0.00 -0.06 6 7 -0.01 0.01 0.04 0.15 -0.00 -0.00 -0.03 0.01 0.02 7 7 -0.03 0.02 0.03 -0.18 -0.02 -0.08 0.02 0.01 0.03 8 7 0.03 -0.00 -0.01 0.29 0.02 0.09 -0.04 -0.01 -0.03 9 7 -0.04 -0.01 0.04 0.04 -0.01 -0.00 0.04 -0.05 0.05 10 7 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.01 -0.05 0.01 11 6 -0.00 0.01 0.04 0.02 -0.01 -0.03 -0.00 0.01 0.02 12 6 -0.03 0.00 0.03 -0.20 -0.01 -0.08 0.03 0.00 0.03 13 6 -0.01 -0.03 -0.10 -0.04 0.02 0.08 0.01 -0.02 -0.06 14 6 0.04 -0.05 -0.11 -0.07 0.02 -0.03 0.03 -0.02 -0.05 15 6 0.05 0.03 0.01 -0.03 0.01 0.00 0.03 0.01 -0.02 16 6 0.01 0.08 0.07 0.01 0.00 -0.01 -0.01 0.02 0.03 17 6 0.05 0.01 -0.00 -0.00 0.01 0.02 0.02 0.00 -0.01 18 6 -0.13 -0.05 -0.12 -0.02 -0.01 -0.03 -0.05 -0.02 -0.03 19 6 -0.05 -0.20 -0.11 -0.02 -0.07 -0.00 -0.00 -0.07 -0.05 20 6 -0.07 0.03 0.07 0.03 -0.00 -0.01 -0.05 0.01 0.05 21 6 0.05 0.25 -0.17 0.01 -0.00 0.00 0.01 0.10 -0.08 22 6 0.03 0.29 -0.07 -0.02 -0.02 -0.02 -0.02 0.11 -0.04 23 6 -0.01 -0.11 0.03 0.00 -0.00 0.01 0.01 -0.10 0.02 24 6 0.05 -0.10 0.03 -0.06 -0.00 -0.02 -0.06 -0.06 -0.00 25 6 -0.01 0.04 -0.02 0.01 -0.01 0.00 0.01 -0.07 0.02 26 6 -0.04 0.13 0.07 0.02 -0.02 -0.01 0.08 -0.24 -0.18 27 6 -0.02 -0.02 0.12 -0.01 0.00 -0.02 0.05 0.03 -0.28 28 6 -0.01 -0.04 0.02 0.01 0.01 0.00 0.02 0.07 -0.02 29 6 0.02 -0.08 -0.05 -0.02 0.02 0.02 -0.08 0.21 0.20 30 6 0.01 0.06 -0.11 0.01 -0.01 0.03 -0.05 -0.06 0.32 31 6 0.01 -0.08 0.01 -0.00 0.02 -0.01 -0.01 0.23 -0.10 32 1 0.01 0.00 0.04 -0.02 -0.01 -0.04 0.01 0.00 0.03 33 1 -0.07 0.02 0.06 -0.74 -0.05 -0.23 0.12 0.02 0.07 34 1 0.00 0.08 0.07 0.03 0.01 -0.01 -0.04 0.02 0.04 35 1 -0.22 -0.11 -0.05 -0.00 -0.02 -0.05 -0.09 -0.03 0.01 36 1 0.10 0.29 -0.41 0.14 -0.01 0.07 0.08 0.11 -0.16 37 1 -0.16 -0.10 -0.00 0.16 -0.01 0.04 0.11 -0.14 -0.02 38 1 -0.00 0.14 0.02 -0.02 -0.03 -0.00 0.03 -0.25 -0.12 39 1 0.02 -0.05 0.10 -0.06 0.01 -0.03 -0.02 0.06 -0.26 40 1 0.04 -0.08 0.01 -0.06 0.02 0.00 -0.13 0.21 0.14 41 1 0.02 0.10 -0.08 -0.03 -0.02 0.02 -0.08 -0.09 0.29 42 1 -0.09 -0.01 -0.12 -0.03 0.01 0.16 -0.01 -0.01 -0.09 43 1 0.01 0.04 -0.05 -0.17 -0.01 0.15 0.04 0.01 -0.06 46 47 48 A A A Frequencies -- 669.1374 689.6598 704.8273 Red. masses -- 3.3553 3.5132 5.1728 Frc consts -- 0.8851 0.9845 1.5141 IR Inten -- 2.4290 26.6108 43.9071 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 -0.01 -0.03 0.04 0.01 6 7 0.03 0.00 0.01 0.24 0.02 0.07 -0.00 0.01 0.03 7 7 -0.02 -0.00 -0.00 0.22 0.02 0.06 -0.01 0.01 0.02 8 7 0.05 0.00 0.01 -0.08 -0.01 -0.03 0.01 -0.00 -0.02 9 7 -0.20 -0.02 -0.05 0.01 -0.00 0.00 0.04 -0.03 -0.01 10 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.01 0.01 0.03 12 6 -0.03 -0.00 -0.01 -0.11 -0.00 -0.02 -0.01 -0.01 0.02 13 6 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.08 -0.01 -0.07 14 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.05 -0.03 0.01 15 6 -0.03 0.00 0.01 0.01 -0.00 0.00 -0.24 0.01 0.29 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.07 0.01 -0.02 17 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.07 -0.00 0.05 18 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.07 0.02 -0.06 19 6 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.11 0.06 0.11 20 6 0.03 0.00 -0.03 -0.01 -0.00 0.01 0.26 -0.04 -0.25 21 6 0.05 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.08 -0.06 22 6 0.09 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.06 -0.05 23 6 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.04 0.00 24 6 0.31 -0.01 0.08 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.04 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 27 6 0.06 0.01 -0.03 -0.00 -0.00 0.00 -0.01 0.01 0.01 28 6 -0.08 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 6 0.04 0.04 0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.02 30 6 -0.08 -0.01 0.03 0.00 0.00 0.00 0.01 -0.00 0.02 31 6 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.80 -0.05 -0.19 -0.00 0.00 0.03 33 1 -0.13 -0.00 -0.03 -0.32 -0.01 -0.06 -0.03 0.01 0.04 34 1 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.60 0.02 -0.39 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.05 0.03 -0.03 36 1 -0.18 0.01 -0.02 -0.01 0.00 -0.00 -0.13 0.10 -0.18 37 1 -0.69 0.01 -0.20 0.01 -0.00 0.00 0.05 -0.05 -0.00 38 1 0.11 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 39 1 0.32 0.04 0.03 -0.01 -0.00 -0.00 -0.05 0.01 -0.00 40 1 0.28 0.06 0.09 -0.01 -0.00 -0.00 -0.05 0.00 0.01 41 1 0.08 0.00 0.06 -0.00 0.00 -0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.02 0.00 -0.01 -0.06 0.08 -0.01 -0.09 43 1 -0.06 -0.02 0.00 0.02 0.00 -0.02 0.10 0.00 -0.08 49 50 51 A A A Frequencies -- 739.2427 741.1728 757.0325 Red. masses -- 5.6101 2.8643 6.7231 Frc consts -- 1.8063 0.9270 2.2701 IR Inten -- 70.2147 9.8106 31.1583 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.06 -0.01 0.01 0.01 0.01 -0.01 -0.02 2 9 -0.07 -0.04 -0.08 -0.02 -0.01 -0.02 -0.09 -0.05 -0.10 3 9 -0.07 -0.07 -0.06 -0.02 -0.02 -0.02 -0.18 -0.15 -0.15 4 8 -0.00 -0.07 -0.06 0.00 -0.01 -0.02 0.02 0.04 0.04 5 1 0.01 -0.10 -0.08 0.00 -0.03 -0.02 0.05 -0.05 -0.02 6 7 0.01 -0.03 -0.09 0.00 -0.01 -0.02 -0.02 0.02 0.07 7 7 0.03 -0.03 -0.07 0.01 -0.01 -0.02 -0.04 0.03 0.04 8 7 -0.07 0.02 0.06 -0.01 0.00 0.02 0.11 -0.01 -0.04 9 7 0.03 -0.09 -0.12 -0.01 -0.02 -0.04 0.00 0.03 0.05 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.01 -0.01 0.01 0.03 11 6 0.02 -0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.03 0.06 12 6 0.03 0.03 -0.06 0.01 0.01 -0.02 -0.02 -0.02 0.05 13 6 -0.09 0.03 0.27 -0.04 0.00 0.07 -0.12 -0.08 -0.25 14 6 -0.02 -0.05 0.14 -0.01 -0.01 0.03 -0.00 0.03 -0.09 15 6 0.12 0.03 0.06 0.04 0.01 0.01 0.18 0.13 0.07 16 6 0.06 0.11 0.08 0.02 0.03 0.02 0.12 0.27 0.14 17 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 18 6 0.04 0.01 0.04 0.01 0.00 0.02 0.10 -0.02 0.10 19 6 0.03 0.04 0.02 0.01 0.01 0.01 0.08 -0.06 0.07 20 6 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.04 0.00 0.07 21 6 0.00 0.20 0.00 0.02 0.05 0.01 -0.00 -0.07 -0.01 22 6 0.06 0.03 -0.11 -0.01 -0.00 -0.04 -0.03 -0.00 0.03 23 6 -0.05 -0.05 -0.01 0.09 -0.01 0.02 -0.01 0.01 0.01 24 6 0.01 -0.03 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.03 25 6 0.11 -0.01 -0.02 -0.19 -0.03 -0.05 0.01 0.01 0.03 26 6 -0.06 0.04 0.02 0.09 0.02 0.03 0.00 -0.03 -0.01 27 6 0.04 0.05 0.05 -0.11 -0.00 -0.01 0.01 -0.03 -0.01 28 6 -0.11 -0.00 -0.00 0.20 0.03 0.05 -0.01 -0.01 -0.02 29 6 0.04 -0.00 0.07 -0.11 -0.01 -0.01 0.01 0.01 -0.02 30 6 -0.07 -0.04 0.05 0.10 0.00 0.04 -0.00 0.02 -0.03 31 6 0.04 -0.01 -0.04 -0.05 -0.01 -0.02 -0.00 0.01 0.02 32 1 0.00 -0.01 -0.08 0.00 -0.00 -0.02 0.02 -0.00 0.05 33 1 0.11 -0.01 -0.12 0.02 -0.00 -0.03 -0.17 0.02 0.09 34 1 0.10 0.10 0.14 0.02 0.03 0.06 0.23 0.26 0.37 35 1 0.04 0.06 0.07 0.02 0.02 0.02 0.15 0.13 0.16 36 1 0.19 0.20 -0.00 -0.00 0.05 0.00 -0.18 -0.06 0.00 37 1 0.31 -0.08 0.06 -0.66 0.02 -0.18 0.06 0.01 0.03 38 1 -0.20 0.02 0.07 0.33 0.05 0.10 -0.02 -0.03 -0.06 39 1 0.12 0.06 0.06 -0.25 -0.01 -0.04 0.01 -0.02 -0.01 40 1 0.15 0.01 0.07 -0.28 -0.03 -0.06 0.01 0.01 -0.01 41 1 -0.17 0.00 0.07 0.27 0.03 0.09 -0.01 -0.01 -0.06 42 1 -0.24 0.08 0.21 -0.08 0.02 0.06 -0.07 -0.10 -0.20 43 1 0.04 0.15 0.28 -0.01 0.03 0.07 -0.17 -0.07 -0.21 52 53 54 A A A Frequencies -- 785.4805 786.8626 807.0839 Red. masses -- 5.6399 1.9542 3.6871 Frc consts -- 2.0502 0.7129 1.4150 IR Inten -- 12.1559 47.4623 91.1094 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.02 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.07 -0.07 5 1 0.01 0.03 0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.08 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.02 0.01 0.06 7 7 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.04 0.01 8 7 0.02 -0.00 -0.02 -0.01 0.00 0.00 0.09 -0.01 -0.04 9 7 -0.03 0.13 0.04 -0.04 -0.02 -0.01 0.04 -0.09 -0.06 10 7 0.04 -0.06 -0.15 -0.00 0.01 0.03 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.04 13 6 0.01 -0.00 -0.07 0.00 0.01 0.02 -0.03 -0.10 -0.18 14 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.13 15 6 -0.00 0.01 -0.02 -0.00 0.00 0.01 0.05 -0.07 0.01 16 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.05 -0.06 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 18 6 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.06 0.03 -0.00 19 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.08 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 21 6 -0.02 -0.12 0.02 -0.01 0.01 -0.02 0.01 0.20 0.18 22 6 -0.00 0.03 0.08 0.04 -0.00 -0.00 -0.03 -0.09 -0.04 23 6 -0.08 -0.07 -0.08 -0.17 0.02 -0.03 -0.02 0.06 0.01 24 6 0.11 -0.04 -0.09 0.13 0.00 0.06 0.00 0.04 -0.01 25 6 -0.01 -0.06 -0.17 -0.09 0.00 0.01 -0.01 -0.00 -0.01 26 6 -0.01 0.27 -0.01 0.02 -0.05 0.00 0.00 0.01 0.01 27 6 -0.04 0.21 -0.03 -0.04 -0.04 -0.01 -0.01 0.02 0.00 28 6 0.01 0.04 0.11 0.09 0.00 -0.00 0.01 0.01 0.01 29 6 -0.03 -0.18 0.12 -0.04 0.03 -0.03 -0.00 -0.02 0.00 30 6 -0.01 -0.18 0.17 0.01 0.04 -0.03 -0.00 -0.03 0.01 31 6 0.02 -0.04 -0.11 -0.03 0.01 0.01 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.03 33 1 -0.03 -0.00 0.02 0.01 -0.00 -0.01 -0.19 0.02 0.07 34 1 -0.07 0.00 0.05 0.04 0.01 -0.02 -0.39 -0.06 0.18 35 1 0.05 0.00 -0.03 -0.01 0.00 0.02 0.08 -0.02 -0.20 36 1 -0.04 -0.12 0.02 0.09 0.01 -0.00 -0.47 0.21 0.21 37 1 0.44 -0.03 0.14 0.85 -0.03 0.23 0.16 0.06 0.07 38 1 0.02 0.25 0.26 0.23 -0.02 0.00 0.00 0.01 0.04 39 1 0.01 0.09 -0.13 0.01 -0.02 0.02 -0.01 0.01 -0.00 40 1 0.04 -0.15 -0.02 0.04 0.04 0.02 0.02 -0.01 -0.02 41 1 0.03 0.06 0.38 0.27 0.02 -0.01 0.03 -0.01 0.03 42 1 0.07 -0.02 -0.05 -0.00 0.01 0.02 -0.12 -0.07 -0.26 43 1 -0.02 -0.04 -0.08 0.01 0.01 0.02 0.11 0.03 -0.17 55 56 57 A A A Frequencies -- 841.5053 845.6608 853.9406 Red. masses -- 1.5838 1.3612 3.4675 Frc consts -- 0.6608 0.5736 1.4898 IR Inten -- 58.1070 17.8654 326.0604 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 0.01 0.00 -0.05 2 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 3 9 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.04 4 8 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.14 -0.02 5 1 -0.00 0.04 0.00 -0.00 -0.03 0.00 -0.01 -0.27 0.01 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 9 7 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.06 -0.02 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 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 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 13 6 -0.05 -0.03 -0.02 0.02 0.01 -0.00 0.17 0.06 -0.03 14 6 0.03 -0.00 0.01 -0.01 0.00 0.00 -0.10 0.06 0.02 15 6 0.05 -0.01 -0.05 -0.01 0.01 -0.00 -0.08 0.10 -0.09 16 6 -0.12 -0.03 0.09 0.00 0.00 -0.01 -0.01 0.05 -0.07 17 6 0.02 0.00 -0.02 -0.01 -0.00 0.00 -0.06 -0.02 0.01 18 6 0.05 0.02 -0.06 0.01 -0.01 0.00 0.10 -0.07 0.02 19 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.08 0.03 20 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.04 0.06 0.03 21 6 0.00 0.03 0.04 -0.01 0.01 -0.00 -0.08 0.10 0.02 22 6 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.04 -0.04 0.01 23 6 -0.01 0.03 0.04 0.00 0.00 0.02 -0.02 0.06 0.13 24 6 -0.01 0.01 0.02 -0.03 0.00 -0.00 -0.00 0.02 0.05 25 6 0.00 0.00 -0.00 0.06 0.01 0.01 -0.01 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.01 -0.02 0.02 0.03 -0.01 27 6 -0.00 0.02 -0.02 -0.09 -0.01 -0.02 0.03 0.04 -0.03 28 6 0.00 0.00 0.01 0.04 0.01 0.01 -0.01 0.01 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.01 -0.05 -0.01 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.05 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 -0.07 0.01 0.00 0.00 -0.00 0.00 0.05 -0.01 0.03 34 1 0.64 -0.02 -0.50 -0.03 0.00 0.03 -0.07 0.05 0.11 35 1 -0.34 0.01 0.36 0.01 -0.00 0.01 -0.09 -0.01 0.28 36 1 -0.06 0.03 0.07 0.07 0.00 0.02 0.51 0.06 0.25 37 1 -0.01 0.05 0.07 0.01 0.01 0.04 -0.16 0.13 0.19 38 1 0.03 0.02 0.02 0.64 0.08 0.14 -0.15 0.01 -0.01 39 1 0.03 0.01 -0.02 0.60 0.07 0.13 -0.13 -0.01 -0.09 40 1 -0.00 -0.02 -0.02 -0.26 -0.03 -0.07 0.14 -0.03 -0.02 41 1 -0.01 -0.02 0.01 -0.26 -0.03 -0.05 0.12 -0.03 0.04 42 1 -0.10 -0.02 -0.04 0.03 0.00 -0.01 0.30 0.03 -0.07 43 1 0.00 0.03 -0.00 0.02 -0.00 -0.01 0.13 -0.02 -0.07 58 59 60 A A A Frequencies -- 863.8516 865.0763 870.1052 Red. masses -- 1.4603 1.7566 1.6149 Frc consts -- 0.6421 0.7745 0.7203 IR Inten -- 12.1441 34.2838 33.4708 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.04 0.00 0.00 0.01 0.00 5 1 0.00 -0.00 0.00 0.01 0.06 -0.03 0.00 0.02 -0.00 6 7 0.04 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.05 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 11 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 -0.00 13 6 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.01 -0.00 0.00 14 6 0.00 -0.00 -0.01 0.03 -0.02 0.00 0.01 -0.00 -0.00 15 6 0.01 -0.00 0.00 0.01 -0.02 0.04 0.00 -0.00 0.01 16 6 0.00 -0.00 0.00 0.08 -0.02 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.09 -0.00 0.09 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.11 0.02 -0.12 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 21 6 0.01 0.01 0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 22 6 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 0.00 23 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.02 -0.01 0.02 24 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.02 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 0.01 0.03 26 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.01 0.02 29 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.11 -0.01 -0.02 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 -0.01 32 1 0.12 -0.00 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 33 1 0.94 0.03 0.21 -0.03 0.01 -0.01 -0.01 0.00 -0.00 34 1 0.01 -0.00 -0.00 -0.41 -0.02 0.26 -0.01 -0.00 0.00 35 1 -0.02 -0.00 0.01 -0.57 -0.02 0.60 0.01 0.00 -0.02 36 1 -0.08 0.01 -0.01 0.03 -0.02 -0.04 -0.02 -0.00 -0.02 37 1 0.01 0.01 0.02 -0.00 -0.00 0.01 -0.08 -0.00 -0.01 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.02 0.04 39 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.17 0.02 0.04 40 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.70 0.07 0.16 41 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.59 0.06 0.13 42 1 -0.03 -0.00 -0.02 -0.10 -0.01 -0.01 -0.02 -0.00 0.00 43 1 -0.01 0.02 0.02 -0.01 0.03 0.02 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 882.5549 888.3016 899.9962 Red. masses -- 2.2793 3.2403 1.4085 Frc consts -- 1.0460 1.5065 0.6722 IR Inten -- 169.6249 11.9747 8.3638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.06 0.02 -0.00 -0.09 0.00 -0.00 -0.00 2 9 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 4 8 0.01 0.04 -0.01 0.02 0.12 0.01 -0.00 -0.00 0.00 5 1 0.03 -0.11 0.04 0.04 0.08 -0.01 -0.00 0.01 0.00 6 7 -0.00 0.01 0.03 -0.00 -0.00 0.00 0.04 0.00 0.01 7 7 -0.00 0.03 -0.00 0.00 0.02 -0.01 0.03 -0.00 0.01 8 7 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 9 7 -0.02 0.02 -0.03 -0.02 -0.06 0.01 -0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.18 -0.01 -0.04 12 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 0.00 0.00 13 6 0.05 -0.03 -0.07 -0.05 -0.07 0.01 -0.00 0.01 0.00 14 6 -0.07 -0.01 0.07 0.04 -0.07 0.00 0.00 0.00 0.00 15 6 0.05 -0.04 0.02 0.03 -0.05 0.08 0.00 -0.00 0.00 16 6 0.00 -0.02 0.04 0.05 -0.03 0.03 0.00 -0.00 0.00 17 6 0.02 0.01 0.01 0.03 0.01 0.01 -0.00 0.00 0.00 18 6 -0.02 0.03 -0.03 -0.08 0.05 0.01 -0.00 0.00 -0.00 19 6 -0.00 0.02 -0.01 -0.00 0.05 -0.02 -0.00 0.00 -0.00 20 6 -0.02 -0.03 -0.00 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 21 6 -0.17 -0.01 -0.01 -0.09 -0.01 -0.12 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.02 0.05 0.01 0.00 0.00 0.00 -0.00 23 6 0.05 -0.02 -0.14 -0.05 0.05 0.22 -0.00 -0.00 0.00 24 6 0.02 -0.01 -0.06 -0.02 0.02 0.10 -0.00 -0.00 0.00 25 6 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.00 0.00 0.00 26 6 -0.00 -0.03 0.01 0.01 0.04 -0.02 0.00 0.00 -0.00 27 6 -0.01 -0.03 0.04 0.02 0.05 -0.06 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 29 6 -0.01 0.05 0.00 0.02 -0.08 -0.01 0.00 -0.00 -0.00 30 6 -0.01 0.04 -0.01 0.01 -0.06 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 0.03 -0.02 0.01 -0.00 -0.03 -0.02 0.94 0.05 0.23 33 1 0.05 0.00 0.05 -0.03 0.01 -0.00 -0.14 -0.01 -0.03 34 1 0.12 -0.02 -0.07 -0.06 -0.04 0.05 -0.00 -0.00 0.00 35 1 -0.07 0.02 0.01 0.19 0.03 -0.32 -0.00 0.00 0.00 36 1 0.81 -0.06 0.23 0.62 -0.03 -0.10 0.00 -0.00 -0.00 37 1 -0.05 -0.08 -0.26 -0.16 0.15 0.34 -0.00 0.00 0.01 38 1 0.01 -0.03 -0.01 -0.05 0.03 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.07 -0.03 -0.00 -0.12 -0.00 -0.00 -0.00 40 1 0.01 0.05 0.05 -0.01 -0.07 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.04 -0.01 -0.02 -0.07 0.01 0.00 -0.00 -0.00 42 1 0.03 -0.02 -0.16 -0.23 -0.02 -0.07 0.01 0.00 0.01 43 1 0.11 0.01 -0.08 0.05 0.08 0.05 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 912.3127 933.3913 970.1129 Red. masses -- 3.9257 5.4034 5.5762 Frc consts -- 1.9251 2.7736 3.0920 IR Inten -- 283.1112 93.4936 12.3025 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.02 0.02 -0.07 0.00 0.00 -0.00 2 9 -0.06 -0.04 -0.07 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.03 0.03 0.03 0.01 0.00 0.00 0.01 0.01 0.00 4 8 -0.04 -0.13 0.00 -0.02 -0.05 -0.01 -0.00 0.01 0.01 5 1 -0.06 -0.10 0.09 -0.01 -0.09 -0.03 0.04 -0.22 0.01 6 7 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.08 0.32 0.23 7 7 -0.00 -0.07 0.04 -0.00 -0.02 0.02 0.05 -0.07 -0.19 8 7 -0.02 0.03 -0.00 0.01 0.01 -0.01 -0.03 -0.16 0.04 9 7 -0.02 -0.05 0.05 0.03 0.24 -0.09 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.05 0.09 -0.24 12 6 0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.01 -0.11 0.15 13 6 0.03 0.21 -0.02 0.01 0.07 -0.04 0.07 -0.06 0.07 14 6 -0.06 0.13 -0.16 -0.05 0.04 0.05 -0.10 0.04 -0.08 15 6 0.12 -0.11 0.11 0.04 -0.03 0.01 0.01 -0.02 0.02 16 6 0.08 -0.03 0.10 0.02 -0.06 0.04 0.02 -0.00 0.02 17 6 0.05 0.03 0.05 0.03 0.01 0.02 0.01 0.01 0.01 18 6 -0.05 0.10 -0.08 -0.02 0.06 -0.03 -0.01 0.02 -0.02 19 6 -0.00 0.06 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 21 6 0.01 0.01 0.00 -0.00 -0.01 0.04 0.05 -0.01 0.01 22 6 -0.01 -0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.03 -0.08 -0.28 0.29 -0.00 -0.01 0.01 24 6 -0.02 0.03 0.07 0.06 -0.05 -0.19 0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.02 -0.03 -0.09 -0.00 0.00 0.00 26 6 -0.00 0.03 -0.01 -0.00 -0.07 0.03 0.00 0.00 -0.00 27 6 0.00 0.03 -0.04 -0.00 -0.08 0.10 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.13 0.02 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.06 -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 -0.06 0.08 0.04 -0.03 0.03 0.01 0.14 -0.20 -0.38 33 1 0.03 -0.05 -0.05 0.02 -0.02 -0.00 0.03 -0.38 -0.27 34 1 0.06 -0.03 0.09 0.06 -0.06 0.01 0.04 -0.00 0.04 35 1 -0.17 0.04 0.00 -0.05 0.06 -0.00 -0.04 0.01 0.01 36 1 0.07 -0.00 0.09 -0.05 -0.02 0.10 -0.16 -0.00 0.00 37 1 0.01 0.03 -0.08 -0.16 -0.06 0.62 0.00 -0.01 0.01 38 1 0.00 0.03 -0.02 -0.01 -0.09 0.10 -0.00 0.00 -0.00 39 1 0.02 0.01 -0.06 -0.10 -0.02 0.15 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.06 0.12 0.10 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.01 0.08 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.32 0.21 0.00 0.09 -0.02 0.00 -0.19 43 1 -0.41 -0.31 -0.14 -0.13 -0.13 -0.11 0.06 0.13 0.25 67 68 69 A A A Frequencies -- 979.0492 983.2803 1002.0444 Red. masses -- 1.3430 3.0889 1.3564 Frc consts -- 0.7584 1.7596 0.8024 IR Inten -- 0.5909 101.8557 0.4629 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.12 0.53 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.02 0.11 0.05 -0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.01 -0.15 0.01 -0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.04 0.01 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 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 -0.00 0.00 0.00 0.02 0.02 -0.07 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.17 0.11 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.03 0.12 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 -0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.08 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 24 6 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 25 6 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.01 26 6 0.11 0.01 0.02 -0.00 -0.00 0.00 0.04 0.01 0.01 27 6 -0.12 -0.01 -0.03 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 28 6 0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.03 0.00 0.01 -0.00 0.00 -0.00 -0.12 -0.02 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 0.08 -0.06 -0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 0.06 -0.12 -0.09 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.07 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.09 -0.01 -0.04 -0.00 0.00 0.00 36 1 0.01 -0.00 0.00 0.27 -0.00 0.01 -0.00 -0.00 -0.01 37 1 -0.02 -0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.01 38 1 -0.61 -0.07 -0.13 0.00 0.00 -0.00 -0.17 -0.02 -0.04 39 1 0.69 0.08 0.15 -0.00 -0.00 0.00 0.19 0.02 0.04 40 1 0.18 0.02 0.04 -0.00 0.01 0.01 -0.61 -0.06 -0.14 41 1 -0.20 -0.02 -0.04 0.00 0.00 0.00 0.69 0.06 0.15 42 1 0.00 -0.00 0.00 0.16 -0.04 0.34 0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.32 -0.27 -0.28 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1012.6362 1021.7896 1028.4706 Red. masses -- 3.6467 4.7496 4.0708 Frc consts -- 2.2032 2.9217 2.5369 IR Inten -- 43.4887 600.6101 76.8110 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.01 0.01 0.01 3 9 -0.01 -0.01 -0.01 0.05 0.04 0.04 0.01 0.01 0.01 4 8 -0.00 0.12 -0.00 0.01 0.08 0.00 -0.00 0.02 -0.00 5 1 0.09 -0.30 -0.08 0.03 -0.14 0.13 -0.02 0.07 0.03 6 7 -0.00 0.04 0.01 0.00 0.04 -0.01 -0.01 -0.06 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.16 0.05 0.01 0.29 -0.08 8 7 0.02 0.05 -0.02 0.00 0.04 -0.01 0.01 -0.04 -0.02 9 7 0.01 -0.09 -0.04 0.00 0.00 -0.01 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.08 0.01 0.03 -0.27 -0.03 13 6 0.07 0.08 -0.07 0.05 0.02 -0.03 -0.02 0.13 -0.00 14 6 -0.19 -0.16 0.22 -0.09 -0.08 -0.03 -0.04 -0.06 0.12 15 6 0.00 0.05 -0.07 0.08 -0.17 0.08 0.03 -0.05 -0.00 16 6 0.02 -0.08 0.05 -0.07 0.29 -0.06 -0.03 0.09 -0.02 17 6 0.03 0.01 0.02 -0.07 -0.01 -0.06 -0.02 -0.00 -0.02 18 6 -0.00 0.07 -0.03 0.07 -0.23 0.06 0.03 -0.08 0.02 19 6 0.01 -0.02 0.01 -0.02 0.13 -0.03 -0.01 0.04 -0.01 20 6 -0.00 0.03 0.02 -0.08 -0.13 -0.06 -0.03 -0.04 -0.02 21 6 0.08 -0.07 -0.05 0.00 0.02 0.04 0.03 -0.04 -0.03 22 6 -0.01 0.09 -0.02 -0.00 -0.01 -0.00 -0.00 0.05 -0.01 23 6 0.00 0.05 -0.00 -0.01 -0.03 0.04 -0.00 0.01 0.01 24 6 -0.00 -0.02 0.02 0.01 0.02 -0.02 -0.00 -0.01 0.00 25 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 6 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.01 -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 -0.04 0.15 0.04 -0.02 0.18 0.05 0.02 -0.30 -0.07 33 1 -0.02 0.03 0.02 -0.03 0.13 0.07 0.06 -0.43 -0.25 34 1 0.13 -0.08 0.08 -0.09 0.30 -0.34 -0.03 0.09 -0.14 35 1 -0.07 0.13 0.10 -0.11 -0.56 -0.01 -0.06 -0.19 0.03 36 1 -0.23 -0.00 -0.58 0.01 0.03 -0.02 -0.04 -0.00 -0.30 37 1 0.02 0.08 0.03 -0.03 0.01 0.09 -0.01 0.04 0.05 38 1 0.01 -0.00 0.01 -0.02 -0.02 0.04 -0.01 -0.02 0.04 39 1 -0.01 0.00 -0.01 -0.00 0.02 0.02 -0.00 0.03 0.00 40 1 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.03 41 1 -0.03 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.03 0.00 42 1 0.19 0.02 0.13 -0.00 0.02 0.04 0.25 0.02 0.25 43 1 0.07 -0.18 -0.31 0.06 -0.08 -0.13 -0.25 -0.16 -0.07 73 74 75 A A A Frequencies -- 1033.1601 1084.3596 1141.9913 Red. masses -- 2.8870 2.3057 1.4163 Frc consts -- 1.8156 1.5974 1.0883 IR Inten -- 12.3389 26.4278 7.9465 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.01 -0.01 0.04 0.01 0.00 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.02 0.01 -0.01 -0.14 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.00 -0.01 -0.01 0.02 0.01 -0.06 -0.00 0.01 0.02 15 6 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 0.01 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 0.00 0.03 0.00 0.01 0.13 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.00 -0.00 0.02 -0.08 -0.08 -0.00 -0.02 0.01 25 6 0.01 -0.01 -0.02 0.04 -0.07 -0.15 -0.01 -0.04 0.05 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.18 0.10 -0.01 -0.02 0.05 0.02 0.02 -0.09 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.05 0.02 29 6 -0.01 0.20 -0.05 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 0.00 -0.18 0.10 0.00 0.05 -0.04 0.02 0.00 -0.08 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.01 32 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 0.01 0.01 34 1 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.00 -0.03 -0.00 0.01 0.00 -0.02 -0.00 -0.02 -0.00 36 1 0.00 0.00 -0.03 0.02 -0.02 0.01 -0.00 0.00 0.01 37 1 -0.01 0.06 0.03 -0.14 0.61 0.58 -0.01 0.00 -0.00 38 1 0.05 0.25 -0.38 -0.06 -0.08 0.27 -0.08 0.02 0.38 39 1 0.07 -0.43 -0.09 -0.01 -0.02 0.05 0.11 -0.29 -0.35 40 1 0.07 0.26 -0.35 -0.05 0.06 0.21 -0.11 -0.03 0.50 41 1 0.05 -0.45 -0.12 -0.02 0.15 0.03 0.12 -0.40 -0.40 42 1 0.01 0.00 0.02 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.01 -0.01 -0.00 -0.02 0.02 0.05 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1150.7133 1158.1595 1159.2981 Red. masses -- 2.4081 2.0203 1.9794 Frc consts -- 1.8787 1.5967 1.5674 IR Inten -- 46.5712 26.4374 177.5155 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 0.01 0.01 0.01 0.02 0.02 0.03 3 9 0.01 0.01 0.01 0.02 0.01 0.01 0.04 0.03 0.04 4 8 0.00 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 1 -0.06 0.18 0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.05 6 7 0.01 -0.01 -0.03 0.00 -0.11 0.01 -0.00 0.05 -0.00 7 7 0.00 0.03 -0.03 0.01 -0.01 -0.03 -0.00 0.00 0.01 8 7 0.00 -0.11 0.07 0.01 -0.02 -0.05 -0.00 0.01 0.02 9 7 0.01 -0.03 -0.02 -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 -0.00 -0.03 0.01 0.18 -0.09 -0.01 -0.08 0.04 12 6 -0.01 0.13 0.02 -0.01 -0.10 0.07 0.01 0.04 -0.03 13 6 -0.03 -0.03 -0.03 -0.01 -0.00 0.04 0.00 -0.01 -0.02 14 6 -0.02 0.17 0.15 0.01 0.01 -0.00 0.01 0.02 0.02 15 6 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 16 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.03 0.03 0.03 17 6 0.01 0.02 0.01 -0.03 -0.03 -0.03 -0.06 -0.07 -0.07 18 6 0.02 -0.02 0.02 0.02 0.01 0.02 0.04 0.02 0.04 19 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 20 6 -0.03 -0.03 -0.02 -0.06 -0.04 -0.05 -0.13 -0.09 -0.13 21 6 0.02 -0.10 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 23 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.01 0.01 0.02 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.01 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 -0.00 -0.03 -0.06 0.64 0.10 0.02 -0.26 -0.04 33 1 -0.06 0.26 0.22 -0.12 0.18 0.54 0.05 -0.08 -0.24 34 1 -0.10 0.03 -0.17 0.13 0.00 0.19 0.32 0.01 0.45 35 1 -0.01 -0.07 0.01 0.11 0.25 0.11 0.26 0.57 0.25 36 1 0.02 -0.07 -0.32 0.01 0.00 -0.03 0.03 0.01 -0.09 37 1 -0.01 0.02 0.04 -0.00 0.01 0.01 -0.01 0.01 0.02 38 1 0.01 0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 40 1 0.01 -0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.40 -0.08 -0.50 -0.07 0.01 0.08 -0.03 -0.00 -0.02 43 1 -0.27 0.07 0.26 0.00 0.01 0.05 0.01 -0.02 -0.04 79 80 81 A A A Frequencies -- 1202.1382 1202.7358 1211.7561 Red. masses -- 2.7598 1.8506 1.7060 Frc consts -- 2.3499 1.5773 1.4759 IR Inten -- 79.7025 43.7817 22.5509 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 -0.06 -0.05 -0.06 0.03 0.03 0.03 0.02 0.02 0.02 3 9 0.03 0.02 0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 4 8 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 5 1 0.00 -0.03 0.02 -0.00 0.03 -0.02 0.02 -0.19 0.06 6 7 -0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 7 7 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 8 7 0.00 0.04 -0.02 -0.00 -0.03 0.02 0.00 0.03 -0.01 9 7 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 10 7 0.01 -0.01 -0.04 0.01 -0.02 -0.05 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 12 6 0.00 -0.03 -0.01 -0.00 0.02 0.01 0.00 -0.02 -0.01 13 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 14 6 0.01 0.04 0.01 -0.01 -0.03 -0.00 -0.02 0.04 -0.01 15 6 -0.05 0.05 -0.05 0.02 -0.03 0.02 0.11 -0.00 0.12 16 6 0.02 0.03 0.02 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 17 6 0.12 0.13 0.14 -0.06 -0.06 -0.07 -0.03 -0.06 -0.03 18 6 0.08 -0.01 0.08 -0.04 0.01 -0.04 0.02 -0.03 0.02 19 6 -0.01 -0.11 -0.01 0.01 0.06 0.01 -0.06 -0.01 -0.06 20 6 -0.12 -0.02 -0.12 0.06 0.00 0.06 0.01 0.10 -0.01 21 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 22 6 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.01 23 6 -0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.00 24 6 -0.01 0.01 0.02 -0.01 0.01 0.03 0.00 0.00 -0.00 25 6 0.01 -0.01 -0.02 0.01 -0.02 -0.03 -0.00 0.01 0.02 26 6 -0.00 -0.03 0.02 -0.00 -0.04 0.02 -0.00 -0.00 0.01 27 6 0.00 -0.03 -0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.01 28 6 -0.03 0.04 0.10 -0.04 0.05 0.14 -0.00 0.00 0.01 29 6 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 -0.00 -0.01 30 6 -0.00 0.04 -0.02 0.00 0.04 -0.03 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 32 1 -0.01 0.04 0.03 0.01 -0.03 -0.02 -0.00 0.01 0.02 33 1 0.03 -0.08 -0.09 -0.02 0.06 0.06 0.02 -0.05 -0.05 34 1 -0.23 0.06 -0.32 0.15 -0.03 0.21 -0.38 -0.04 -0.53 35 1 0.05 -0.13 0.03 -0.05 0.03 -0.04 0.28 0.56 0.21 36 1 0.02 0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.03 0.04 37 1 0.01 -0.05 -0.06 0.04 -0.13 -0.17 -0.01 0.03 0.04 38 1 -0.05 -0.07 0.28 -0.06 -0.09 0.32 -0.01 -0.01 0.03 39 1 0.11 -0.39 -0.29 0.13 -0.46 -0.34 0.02 -0.05 -0.05 40 1 0.08 0.10 -0.40 0.09 0.12 -0.46 0.02 0.01 -0.08 41 1 -0.05 0.23 0.13 -0.05 0.25 0.12 -0.00 0.01 0.01 42 1 -0.18 0.01 0.09 0.13 -0.01 -0.07 -0.08 0.01 0.04 43 1 0.12 0.00 -0.07 -0.09 -0.01 0.05 0.05 0.01 -0.03 82 83 84 A A A Frequencies -- 1222.3753 1226.7873 1231.3066 Red. masses -- 2.2052 1.6408 2.5550 Frc consts -- 1.9413 1.4549 2.2823 IR Inten -- 24.6621 44.8538 34.6992 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 0.00 2 9 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 5 1 -0.00 0.03 0.02 -0.00 0.02 0.01 0.00 -0.07 -0.02 6 7 0.01 0.01 -0.02 0.01 0.08 -0.07 -0.00 0.05 -0.01 7 7 -0.00 0.02 0.01 -0.02 0.02 0.08 -0.01 -0.02 0.06 8 7 -0.00 -0.04 0.00 0.02 -0.05 -0.08 0.03 0.06 -0.11 9 7 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.04 -0.03 10 7 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.01 -0.02 -0.05 11 6 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.00 -0.04 0.02 0.01 -0.08 -0.01 13 6 0.00 0.03 0.00 -0.01 0.04 0.05 -0.02 -0.03 0.05 14 6 -0.00 -0.06 -0.04 -0.00 -0.06 -0.02 0.01 0.13 0.04 15 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.01 -0.00 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 17 6 0.02 0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 18 6 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 19 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 20 6 -0.02 0.03 -0.02 -0.01 0.02 -0.02 0.01 -0.05 0.02 21 6 -0.00 0.03 0.02 -0.00 0.02 0.01 -0.00 -0.08 -0.01 22 6 -0.01 -0.03 0.04 -0.00 -0.02 0.00 0.01 0.10 -0.02 23 6 -0.02 0.06 0.07 0.00 -0.00 -0.01 0.01 -0.05 -0.04 24 6 -0.01 0.03 0.02 0.00 0.00 -0.00 0.01 0.01 -0.03 25 6 0.03 -0.03 -0.11 -0.00 -0.00 0.00 -0.03 0.06 0.09 26 6 0.02 -0.05 -0.07 -0.01 0.02 0.02 0.01 -0.05 -0.03 27 6 -0.02 0.02 0.08 0.01 -0.01 -0.02 -0.00 0.02 0.01 28 6 -0.04 0.06 0.15 0.02 -0.03 -0.07 -0.04 0.06 0.15 29 6 -0.02 0.03 0.08 0.00 -0.00 -0.02 -0.00 -0.03 0.02 30 6 0.02 -0.02 -0.09 -0.01 -0.00 0.03 0.01 0.01 -0.03 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.01 -0.01 -0.02 32 1 0.02 -0.12 -0.06 0.09 -0.53 -0.24 0.04 -0.26 -0.10 33 1 -0.05 0.11 0.17 -0.15 0.33 0.61 -0.04 0.06 0.22 34 1 -0.09 0.00 -0.12 -0.04 0.00 -0.05 0.09 0.00 0.12 35 1 0.08 0.12 0.05 0.04 0.07 0.03 -0.10 -0.17 -0.07 36 1 0.04 0.05 -0.13 0.01 0.03 -0.02 -0.05 -0.10 0.15 37 1 0.10 -0.28 -0.38 -0.00 0.01 0.01 -0.07 0.19 0.29 38 1 0.08 -0.02 -0.36 -0.04 0.00 0.17 0.08 0.00 -0.37 39 1 -0.07 0.18 0.22 0.01 -0.03 -0.04 0.01 -0.02 -0.02 40 1 -0.07 0.01 0.29 0.00 -0.00 -0.02 0.04 0.01 -0.17 41 1 0.10 -0.28 -0.31 -0.04 0.12 0.13 0.09 -0.30 -0.28 42 1 0.11 0.00 -0.04 0.07 0.02 0.03 -0.25 0.02 0.13 43 1 -0.12 -0.02 0.06 -0.08 -0.02 0.05 0.22 0.05 -0.08 85 86 87 A A A Frequencies -- 1242.6350 1258.2243 1290.5888 Red. masses -- 2.4445 4.0242 1.6055 Frc consts -- 2.2240 3.7536 1.5755 IR Inten -- 14.9151 166.5679 63.5532 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.03 -0.00 0.03 0.01 0.01 0.07 -0.04 0.00 5 1 0.01 -0.10 -0.02 -0.06 0.44 0.01 -0.13 0.90 0.02 6 7 -0.01 0.02 0.02 0.00 -0.01 -0.00 -0.01 0.01 0.03 7 7 -0.01 -0.03 0.03 0.00 0.01 -0.02 -0.00 -0.02 0.01 8 7 0.02 0.07 -0.07 -0.01 -0.03 0.03 0.01 0.05 -0.06 9 7 0.01 -0.05 -0.02 0.03 -0.17 -0.12 -0.01 0.01 0.03 10 7 -0.01 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 6 0.01 -0.06 -0.02 -0.00 0.03 0.01 0.01 -0.03 -0.02 13 6 -0.02 -0.04 0.03 0.02 0.01 -0.01 0.02 -0.03 0.03 14 6 0.01 0.16 0.04 -0.02 -0.11 -0.11 -0.14 0.01 -0.01 15 6 0.02 0.01 0.01 -0.03 -0.01 -0.03 0.00 -0.03 0.00 16 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.02 -0.00 0.02 17 6 -0.02 -0.02 -0.02 0.02 0.03 0.02 -0.01 0.01 -0.01 18 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.02 19 6 0.01 0.03 0.01 -0.00 -0.03 -0.00 0.01 0.00 0.01 20 6 0.02 -0.04 0.02 -0.02 0.04 -0.02 0.01 0.03 0.01 21 6 0.01 -0.07 -0.02 -0.05 -0.07 0.15 0.02 0.02 0.00 22 6 -0.01 0.08 0.03 -0.01 0.24 0.09 -0.00 -0.05 -0.02 23 6 -0.02 0.06 0.10 -0.01 -0.09 0.03 0.00 -0.01 -0.01 24 6 -0.01 0.05 0.05 0.03 0.18 -0.09 0.00 0.02 -0.00 25 6 0.03 -0.03 -0.14 -0.02 0.14 0.00 0.00 -0.01 -0.00 26 6 -0.01 0.02 0.02 -0.01 -0.03 0.07 0.00 0.00 -0.01 27 6 -0.00 -0.03 0.02 0.01 -0.04 -0.04 -0.00 0.01 0.01 28 6 0.02 -0.02 -0.09 0.00 0.04 -0.04 -0.00 -0.01 0.01 29 6 -0.01 0.04 0.02 -0.00 -0.04 0.02 0.00 0.00 -0.00 30 6 0.00 -0.04 -0.00 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 32 1 0.00 -0.05 -0.00 -0.01 0.08 0.04 -0.01 0.03 0.03 33 1 0.01 -0.05 -0.01 0.01 -0.01 -0.05 0.01 -0.04 -0.04 34 1 0.04 -0.00 0.05 0.02 0.00 0.04 -0.03 -0.01 -0.02 35 1 -0.07 -0.14 -0.07 0.05 0.12 0.07 0.01 0.09 0.04 36 1 0.00 -0.06 -0.12 -0.08 -0.11 0.45 0.07 0.05 -0.27 37 1 0.12 -0.41 -0.53 0.03 -0.23 -0.14 -0.01 0.03 0.05 38 1 -0.06 -0.04 0.34 -0.06 -0.06 0.29 -0.00 -0.00 0.01 39 1 -0.02 0.04 0.07 0.02 -0.08 -0.07 -0.00 0.01 0.01 40 1 -0.06 -0.00 0.24 0.02 -0.02 -0.09 -0.00 0.00 0.00 41 1 -0.04 0.14 0.14 0.05 -0.24 -0.14 0.00 -0.00 -0.00 42 1 -0.25 0.01 0.09 0.08 0.00 -0.04 -0.04 -0.00 -0.08 43 1 0.21 0.07 -0.05 -0.09 -0.03 0.04 0.11 0.04 0.03 88 89 90 A A A Frequencies -- 1308.2515 1311.1734 1316.8797 Red. masses -- 2.8011 2.5178 3.6849 Frc consts -- 2.8246 2.5503 3.7650 IR Inten -- 26.9424 45.4255 223.9244 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.01 5 1 0.02 -0.10 -0.00 -0.03 0.24 -0.01 0.00 -0.05 0.00 6 7 0.01 0.17 -0.06 0.00 0.03 -0.02 0.01 0.03 -0.03 7 7 0.04 -0.01 -0.17 0.01 0.00 -0.03 0.01 0.01 -0.04 8 7 0.02 -0.03 -0.09 0.00 -0.01 -0.00 0.00 -0.03 0.02 9 7 0.00 0.00 -0.02 0.02 0.02 -0.08 -0.07 -0.03 0.26 10 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.17 0.20 -0.01 -0.03 0.03 -0.01 -0.03 0.03 12 6 -0.01 -0.04 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 0.00 -0.00 -0.02 0.01 -0.01 14 6 0.02 0.00 -0.01 -0.04 -0.03 0.02 -0.01 -0.02 0.09 15 6 0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.03 -0.02 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.02 0.01 -0.01 0.02 17 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.04 -0.01 18 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.04 -0.01 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 -0.02 0.02 -0.02 -0.01 0.03 -0.01 21 6 -0.00 0.01 0.02 0.00 -0.05 -0.02 0.02 -0.03 -0.09 22 6 -0.01 -0.02 0.04 0.02 0.13 -0.05 0.07 -0.00 -0.26 23 6 0.00 -0.01 -0.01 -0.01 0.08 0.05 -0.00 -0.06 0.00 24 6 0.00 -0.00 -0.01 -0.02 -0.11 0.06 0.00 0.18 -0.00 25 6 -0.00 0.02 0.01 0.01 -0.17 0.05 0.02 0.03 -0.10 26 6 -0.00 -0.00 0.01 0.01 0.04 -0.06 0.01 -0.01 -0.05 27 6 0.00 -0.01 -0.01 -0.02 0.08 0.03 -0.01 -0.01 0.03 28 6 -0.00 0.01 -0.01 0.00 -0.10 0.04 -0.00 -0.04 0.02 29 6 -0.00 -0.01 0.01 0.01 0.04 -0.07 -0.00 0.02 0.01 30 6 0.00 -0.01 -0.00 -0.01 0.07 0.02 0.00 -0.01 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 32 1 -0.16 0.58 0.56 -0.02 0.08 0.08 -0.02 0.08 0.08 33 1 -0.05 0.07 0.24 -0.02 0.03 0.07 -0.02 0.04 0.09 34 1 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.04 -0.01 0.04 35 1 -0.01 -0.03 -0.02 0.04 0.07 0.04 0.01 0.05 0.06 36 1 0.06 0.04 -0.22 -0.19 -0.14 0.75 -0.16 -0.12 0.59 37 1 -0.00 0.01 0.02 0.03 -0.06 -0.15 -0.03 -0.00 0.10 38 1 0.00 -0.00 -0.01 0.04 0.07 -0.23 -0.08 -0.09 0.42 39 1 0.00 -0.01 -0.01 0.02 -0.02 -0.05 -0.06 0.16 0.18 40 1 0.00 -0.00 -0.02 -0.02 0.02 0.09 0.01 0.04 -0.07 41 1 0.00 -0.02 -0.01 -0.05 0.20 0.12 0.04 -0.16 -0.12 42 1 0.01 0.01 0.02 -0.04 0.01 0.02 0.07 -0.01 0.03 43 1 -0.12 0.03 0.16 -0.03 -0.02 0.01 0.11 -0.03 -0.14 91 92 93 A A A Frequencies -- 1327.3009 1338.7101 1353.7180 Red. masses -- 2.5184 6.0668 2.0813 Frc consts -- 2.6141 6.4059 2.2472 IR Inten -- 41.2800 12.8246 31.1405 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 -0.01 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 4 8 0.01 -0.01 -0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 5 1 -0.02 0.10 -0.00 0.06 -0.45 -0.03 0.01 -0.08 -0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.05 -0.03 -0.03 0.13 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.00 -0.06 0.02 8 7 -0.00 -0.00 0.01 0.01 0.04 -0.06 0.02 0.05 -0.15 9 7 -0.01 0.04 0.03 0.01 -0.00 -0.03 -0.00 0.02 0.01 10 7 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.04 0.04 12 6 -0.00 -0.00 0.00 0.01 -0.00 -0.04 0.03 0.03 -0.12 13 6 0.01 -0.00 -0.00 -0.01 -0.02 0.02 0.02 -0.00 0.04 14 6 -0.03 -0.01 0.03 0.09 0.08 0.02 0.02 -0.06 0.03 15 6 -0.01 -0.03 -0.01 -0.05 -0.30 -0.03 -0.00 0.03 -0.01 16 6 0.01 0.00 0.02 0.11 -0.05 0.14 -0.01 0.01 -0.02 17 6 -0.00 0.02 -0.01 -0.10 0.30 -0.12 0.02 -0.03 0.02 18 6 -0.00 -0.02 -0.00 -0.04 -0.22 -0.04 0.01 0.02 0.01 19 6 0.00 0.00 0.00 0.11 -0.03 0.12 -0.02 0.00 -0.02 20 6 -0.01 0.02 -0.01 -0.03 0.31 -0.07 0.00 -0.03 0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.02 22 6 0.02 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.01 -0.03 23 6 0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 -0.01 -0.07 0.04 0.00 -0.01 -0.01 -0.00 -0.03 0.02 25 6 0.00 0.05 -0.03 -0.00 0.00 0.01 0.00 0.03 -0.02 26 6 -0.02 -0.03 0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.01 27 6 0.02 -0.09 -0.03 0.00 0.01 -0.00 0.01 -0.02 -0.02 28 6 -0.01 0.24 -0.08 0.00 -0.01 0.00 0.00 -0.00 -0.00 29 6 -0.01 -0.04 0.08 0.00 -0.00 -0.00 -0.01 -0.00 0.03 30 6 0.03 -0.11 -0.08 -0.00 0.01 0.01 0.00 -0.01 -0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.03 0.02 33 1 -0.01 0.01 0.03 0.02 -0.02 -0.08 0.02 0.04 -0.13 34 1 0.01 0.00 0.01 0.21 -0.06 0.23 -0.00 0.01 -0.01 35 1 0.02 0.04 0.03 0.08 0.07 0.09 0.01 0.01 0.00 36 1 -0.09 -0.06 0.35 0.10 0.03 -0.30 -0.07 -0.03 0.24 37 1 -0.01 0.07 0.05 0.01 -0.00 -0.01 0.00 0.01 -0.01 38 1 0.09 0.05 -0.42 -0.00 0.00 0.00 -0.02 -0.02 0.10 39 1 0.08 -0.32 -0.20 -0.00 0.02 0.00 -0.03 0.09 0.08 40 1 -0.09 -0.10 0.43 0.01 0.01 -0.05 0.02 0.02 -0.11 41 1 -0.08 0.31 0.26 0.01 -0.02 -0.02 0.02 -0.06 -0.05 42 1 -0.03 0.01 0.02 0.03 -0.01 -0.07 0.16 0.00 -0.27 43 1 0.01 -0.01 -0.02 -0.18 0.08 0.25 -0.56 0.08 0.59 94 95 96 A A A Frequencies -- 1355.1909 1375.7206 1396.1185 Red. masses -- 2.2182 1.4463 3.2502 Frc consts -- 2.4003 1.6128 3.7325 IR Inten -- 211.3145 21.6584 5.1957 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 -0.01 -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 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 5 1 0.02 -0.14 0.01 0.01 -0.08 0.00 0.01 -0.04 -0.00 6 7 -0.01 -0.01 0.04 -0.01 -0.01 0.02 0.03 0.02 -0.12 7 7 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.05 0.10 0.16 8 7 0.01 0.01 -0.05 0.03 0.00 -0.05 0.00 0.12 -0.05 9 7 -0.02 -0.07 0.06 0.00 0.01 -0.02 -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 0.01 0.01 -0.00 -0.01 0.00 0.05 -0.16 -0.19 12 6 0.01 0.01 -0.03 -0.00 0.01 0.01 -0.05 -0.08 0.21 13 6 -0.02 0.00 0.03 -0.12 0.01 0.10 0.02 -0.03 -0.01 14 6 0.03 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.02 15 6 0.00 0.02 0.00 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 16 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.01 -0.00 17 6 0.01 -0.01 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 18 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 19 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 20 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 -0.00 -0.07 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.02 0.17 -0.07 -0.00 -0.04 0.01 0.00 0.00 -0.00 25 6 -0.00 -0.12 0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.08 0.07 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.10 -0.00 0.00 0.02 0.00 -0.00 -0.00 30 6 -0.01 0.02 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.04 -0.02 0.38 0.03 33 1 0.02 -0.01 -0.07 0.03 -0.06 -0.09 0.09 -0.42 -0.29 34 1 0.01 -0.01 0.02 -0.01 0.02 -0.00 0.00 0.01 0.00 35 1 -0.02 -0.02 -0.01 0.04 0.09 0.04 0.01 0.03 0.01 36 1 0.06 0.02 -0.20 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 -0.05 0.06 0.00 0.00 -0.02 -0.00 0.00 0.00 38 1 0.07 0.05 -0.34 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.11 -0.39 -0.30 -0.01 0.05 0.03 0.00 -0.00 -0.00 40 1 -0.10 -0.10 0.50 0.01 0.02 -0.06 -0.00 -0.00 0.00 41 1 -0.07 0.24 0.20 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.19 -0.03 -0.14 0.63 -0.12 -0.34 0.10 -0.01 -0.36 43 1 -0.04 0.04 0.08 0.51 0.09 -0.33 -0.37 0.01 0.34 97 98 99 A A A Frequencies -- 1397.7821 1442.5598 1444.0512 Red. masses -- 3.2793 3.0422 3.1247 Frc consts -- 3.7749 3.7300 3.8390 IR Inten -- 83.4069 49.6966 166.6038 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.02 0.01 -0.02 0.01 0.01 0.01 0.02 0.02 0.02 3 9 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.01 -0.10 0.01 -0.00 0.00 0.02 -0.00 -0.04 0.04 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.03 7 7 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.03 0.03 8 7 -0.01 0.00 0.02 0.01 -0.02 -0.03 0.03 -0.09 -0.08 9 7 0.00 -0.01 -0.00 0.01 0.03 -0.05 -0.00 -0.01 0.00 10 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.02 12 6 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 0.07 0.02 13 6 0.02 -0.01 -0.03 -0.00 0.01 0.03 0.01 0.04 0.06 14 6 0.04 0.04 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.01 15 6 -0.14 -0.04 -0.14 -0.00 0.04 -0.00 -0.01 0.12 -0.02 16 6 0.06 0.12 0.07 0.04 -0.01 0.05 0.09 -0.02 0.11 17 6 0.12 -0.07 0.12 -0.04 -0.03 -0.04 -0.08 -0.08 -0.09 18 6 -0.12 -0.14 -0.13 -0.02 0.01 -0.02 -0.06 0.01 -0.07 19 6 0.02 0.13 0.02 0.06 -0.00 0.07 0.15 0.00 0.16 20 6 0.08 -0.10 0.10 -0.04 -0.01 -0.04 -0.08 -0.04 -0.08 21 6 0.00 0.00 -0.01 0.02 0.02 -0.05 -0.00 0.00 0.00 22 6 -0.01 -0.01 0.03 -0.01 -0.01 0.05 0.00 0.01 0.00 23 6 0.00 -0.01 -0.01 0.01 0.00 -0.03 0.00 -0.02 -0.00 24 6 0.00 0.02 -0.00 -0.02 -0.07 0.08 -0.00 0.05 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.10 -0.06 0.00 -0.05 0.02 26 6 0.00 -0.00 -0.01 0.04 -0.07 -0.15 -0.02 0.03 0.06 27 6 -0.00 0.01 0.01 -0.04 0.02 0.15 0.02 -0.01 -0.07 28 6 -0.00 0.00 0.00 -0.00 0.11 -0.04 -0.00 -0.05 0.03 29 6 0.00 -0.00 -0.01 0.04 -0.08 -0.13 -0.02 0.04 0.05 30 6 -0.00 0.00 0.01 -0.04 0.04 0.15 0.02 -0.03 -0.07 31 6 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 0.01 -0.04 -0.01 -0.01 0.03 0.01 -0.01 0.09 0.03 33 1 -0.01 0.03 0.05 0.01 -0.01 -0.04 0.04 -0.02 -0.14 34 1 -0.21 0.16 -0.28 -0.17 -0.00 -0.21 -0.38 -0.00 -0.49 35 1 0.15 0.70 0.25 -0.06 -0.08 -0.06 -0.14 -0.13 -0.11 36 1 0.01 0.01 -0.08 -0.04 -0.00 0.15 -0.01 -0.00 0.05 37 1 -0.00 -0.00 0.01 -0.01 0.06 0.04 -0.01 -0.01 0.03 38 1 -0.00 -0.01 0.00 -0.07 -0.18 0.43 0.03 0.08 -0.17 39 1 0.01 -0.03 -0.02 0.06 -0.34 -0.11 -0.03 0.17 0.07 40 1 -0.01 -0.01 0.04 -0.06 -0.18 0.35 0.02 0.08 -0.12 41 1 0.00 -0.01 -0.00 0.07 -0.37 -0.15 -0.04 0.19 0.08 42 1 -0.14 0.01 0.15 -0.03 0.04 -0.09 -0.22 0.12 -0.12 43 1 -0.06 0.04 0.08 0.00 -0.10 -0.09 -0.06 -0.29 -0.20 100 101 102 A A A Frequencies -- 1454.2395 1461.9399 1479.1818 Red. masses -- 2.6781 4.5321 1.3082 Frc consts -- 3.3370 5.7069 1.6864 IR Inten -- 68.2710 452.6993 2.3995 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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.02 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.01 6 7 0.01 0.04 -0.05 0.00 0.00 -0.00 -0.01 -0.01 0.02 7 7 0.02 -0.06 -0.05 -0.00 -0.00 -0.00 -0.01 0.03 0.04 8 7 -0.05 0.18 0.14 -0.00 0.00 -0.00 0.01 -0.08 -0.06 9 7 0.00 -0.00 -0.00 0.04 0.02 -0.16 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.04 -0.03 12 6 0.02 -0.14 -0.04 0.00 -0.00 0.00 -0.01 0.06 0.01 13 6 -0.03 -0.07 -0.08 -0.00 0.00 0.00 -0.02 -0.00 -0.06 14 6 0.00 -0.04 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 15 6 -0.00 0.06 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 16 6 0.05 -0.01 0.06 -0.03 -0.01 -0.03 0.01 0.00 0.01 17 6 -0.04 -0.05 -0.05 0.01 0.04 0.01 -0.01 -0.01 -0.01 18 6 -0.02 0.02 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 19 6 0.07 -0.01 0.08 -0.03 -0.00 -0.03 0.01 -0.00 0.01 20 6 -0.05 -0.02 -0.05 0.02 0.00 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 -0.01 0.01 0.02 -0.03 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 0.00 0.06 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.20 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.02 0.00 -0.09 0.17 0.35 -0.00 -0.00 0.01 25 6 0.00 -0.01 0.00 0.02 -0.06 -0.07 0.00 0.00 -0.00 26 6 -0.00 0.00 0.01 0.01 0.04 -0.07 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.01 -0.02 -0.00 0.08 -0.00 0.00 0.00 29 6 -0.00 0.01 0.01 -0.01 0.07 -0.01 0.00 -0.00 -0.00 30 6 0.00 -0.01 -0.01 0.03 -0.09 -0.08 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 32 1 0.02 -0.17 -0.06 0.00 -0.00 -0.00 -0.01 0.11 0.02 33 1 -0.06 0.02 0.25 -0.00 -0.00 0.00 0.03 -0.00 -0.10 34 1 -0.19 -0.00 -0.25 0.09 -0.02 0.12 -0.03 0.00 -0.04 35 1 -0.08 -0.10 -0.07 0.03 0.04 0.03 -0.01 -0.03 -0.02 36 1 -0.02 -0.00 0.10 -0.01 0.01 0.06 0.01 -0.00 -0.02 37 1 -0.00 0.00 0.01 -0.12 0.24 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.02 -0.05 0.01 0.17 -0.00 -0.00 0.01 39 1 -0.01 0.03 0.01 -0.08 0.24 0.24 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.06 0.04 0.26 -0.00 -0.00 0.01 41 1 -0.01 0.03 0.02 -0.07 0.28 0.21 0.00 -0.00 0.00 42 1 0.52 -0.21 -0.03 0.02 -0.00 -0.01 0.21 -0.17 0.70 43 1 0.06 0.44 0.33 -0.00 0.00 0.00 0.18 0.53 0.28 103 104 105 A A A Frequencies -- 1529.7903 1539.5961 1541.6483 Red. masses -- 4.6741 7.1689 3.9943 Frc consts -- 6.4449 10.0119 5.5932 IR Inten -- 73.2680 661.9518 170.5812 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.00 -0.04 0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 6 7 0.01 -0.01 -0.04 -0.01 0.01 0.03 0.05 -0.06 -0.18 7 7 0.01 -0.03 -0.02 -0.01 0.02 0.02 0.03 -0.11 -0.08 8 7 -0.00 0.01 -0.00 -0.01 0.00 0.02 0.03 -0.00 -0.12 9 7 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 6 -0.01 0.05 0.04 0.01 -0.04 -0.03 -0.05 0.21 0.17 12 6 -0.01 0.00 0.05 0.01 -0.01 -0.05 -0.07 0.08 0.28 13 6 0.02 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 0.02 14 6 0.05 0.01 -0.05 0.01 -0.04 -0.06 -0.01 -0.00 0.01 15 6 -0.06 -0.10 -0.05 0.11 0.33 0.10 0.02 0.05 0.02 16 6 0.03 0.07 0.03 -0.08 -0.17 -0.09 -0.01 -0.03 -0.01 17 6 0.01 -0.14 0.02 -0.01 0.31 -0.02 -0.00 0.06 -0.01 18 6 0.01 0.11 0.02 -0.08 -0.30 -0.09 -0.01 -0.05 -0.01 19 6 0.01 -0.04 0.01 0.06 0.09 0.06 0.00 0.02 0.00 20 6 -0.01 0.09 -0.02 -0.02 -0.23 0.02 -0.00 -0.04 0.00 21 6 -0.10 -0.10 0.30 -0.06 -0.04 0.17 0.00 0.00 -0.02 22 6 0.08 0.08 -0.28 0.05 0.05 -0.15 -0.00 -0.00 0.01 23 6 -0.00 0.03 0.01 -0.01 0.05 0.04 0.00 -0.00 -0.00 24 6 -0.02 -0.10 0.07 -0.00 -0.10 -0.01 -0.00 0.01 0.01 25 6 -0.01 0.02 0.06 -0.02 0.02 0.06 0.01 -0.01 -0.03 26 6 0.02 0.03 -0.09 0.01 0.03 -0.07 -0.00 -0.01 0.02 27 6 0.01 -0.08 -0.01 0.01 -0.06 -0.01 -0.00 0.02 0.01 28 6 -0.02 0.06 0.05 -0.01 0.05 0.04 0.01 -0.01 -0.03 29 6 0.01 0.01 -0.05 0.01 0.01 -0.04 -0.00 -0.01 0.03 30 6 0.01 -0.05 -0.02 0.01 -0.04 -0.01 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.02 -0.13 -0.04 -0.01 0.10 0.03 0.07 -0.56 -0.16 33 1 0.02 -0.07 -0.06 -0.02 0.07 0.07 0.11 -0.37 -0.40 34 1 -0.07 0.08 -0.11 0.12 -0.20 0.21 0.02 -0.03 0.04 35 1 -0.06 -0.08 -0.08 0.09 0.26 0.22 0.02 0.04 0.04 36 1 0.16 -0.01 -0.54 0.06 -0.00 -0.22 -0.01 -0.00 0.03 37 1 -0.00 0.04 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.01 38 1 -0.06 -0.03 0.32 -0.05 -0.02 0.24 0.02 0.01 -0.09 39 1 -0.06 0.15 0.19 -0.04 0.11 0.14 0.02 -0.06 -0.06 40 1 -0.05 -0.03 0.22 -0.03 -0.02 0.16 0.02 0.01 -0.09 41 1 -0.04 0.13 0.14 -0.03 0.09 0.10 0.02 -0.06 -0.06 42 1 -0.08 0.03 -0.04 0.06 -0.02 0.02 0.05 -0.04 0.08 43 1 -0.07 -0.05 0.02 -0.02 0.04 0.03 -0.05 0.12 0.17 106 107 108 A A A Frequencies -- 1547.2890 1592.9106 1618.7136 Red. masses -- 3.1619 6.4292 7.9201 Frc consts -- 4.4601 9.6115 12.2270 IR Inten -- 32.8910 0.3819 107.2082 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 0.01 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.03 6 7 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.01 -0.02 0.03 -0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.01 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.01 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.01 0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.12 0.05 -0.12 16 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.26 -0.08 0.31 17 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.19 0.18 -0.23 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.15 0.04 0.16 19 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.26 0.04 -0.28 20 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.15 -0.21 0.19 21 6 0.04 0.03 -0.12 -0.02 -0.01 0.05 -0.02 -0.00 0.04 22 6 -0.04 -0.03 0.12 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.04 -0.02 -0.15 -0.01 -0.08 0.05 -0.00 0.00 0.01 25 6 -0.05 0.10 0.16 0.00 0.34 -0.15 0.00 0.00 -0.01 26 6 0.01 0.04 -0.08 -0.02 -0.18 0.17 -0.00 -0.00 0.00 27 6 0.02 -0.09 -0.06 -0.04 0.26 0.04 0.00 0.00 -0.00 28 6 -0.04 0.01 0.15 0.01 -0.31 0.09 -0.00 -0.00 0.00 29 6 0.03 0.07 -0.15 0.01 0.15 -0.14 0.00 0.00 -0.00 30 6 0.02 -0.13 -0.04 0.03 -0.23 -0.01 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.01 -0.06 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.01 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.34 -0.05 -0.41 35 1 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.03 -0.25 0.06 36 1 -0.06 0.00 0.19 0.02 -0.00 -0.07 0.01 0.01 -0.10 37 1 0.03 -0.07 -0.13 -0.01 0.06 0.05 -0.00 0.01 0.01 38 1 -0.08 -0.03 0.40 0.09 -0.12 -0.38 0.00 -0.00 -0.01 39 1 -0.09 0.29 0.25 0.10 -0.21 -0.35 0.00 0.00 -0.00 40 1 -0.10 -0.02 0.45 -0.07 0.10 0.25 -0.00 0.00 0.00 41 1 -0.10 0.29 0.32 -0.06 0.09 0.26 -0.00 -0.00 0.00 42 1 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.05 0.02 -0.02 43 1 0.02 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1645.9831 2329.0222 3083.3045 Red. masses -- 5.6295 12.6796 1.0662 Frc consts -- 8.9861 40.5231 5.9719 IR Inten -- 21.5780 146.0781 7.4770 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 0.02 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.07 0.02 0.29 -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 0.06 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.23 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.19 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 -0.01 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.06 0.13 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.33 0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.35 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.34 -0.15 -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 0.08 0.35 0.04 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.47 -0.54 0.59 112 113 114 A A A Frequencies -- 3147.0200 3170.6449 3188.7850 Red. masses -- 1.0888 1.1005 1.0884 Frc consts -- 6.3534 6.5182 6.5205 IR Inten -- 55.4091 0.8659 5.6243 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 -0.01 -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 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 0.65 -0.48 0.58 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.12 0.83 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.34 0.40 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.23 0.90 0.13 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.18 0.20 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3196.5646 3204.3689 3204.7448 Red. masses -- 1.0903 1.0879 1.0953 Frc consts -- 6.5638 6.5817 6.6279 IR Inten -- 1.2632 12.9942 5.2759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.00 -0.01 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.06 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.05 -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 0.02 0.98 0.12 0.00 0.08 0.01 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.03 38 1 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.08 -0.51 -0.07 39 1 0.00 0.03 -0.04 0.01 0.04 -0.05 -0.08 -0.54 0.64 40 1 -0.13 0.89 0.13 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 1 -0.04 -0.25 0.30 0.00 0.00 -0.00 -0.01 -0.04 0.05 42 1 0.00 0.00 -0.00 0.01 0.04 0.01 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3207.0919 3213.9903 3250.5236 Red. masses -- 1.0904 1.0943 1.0935 Frc consts -- 6.6080 6.6598 6.8071 IR Inten -- 1.7233 1.2021 15.7454 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 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 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 -0.02 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 -0.01 0.03 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 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 -0.01 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.02 0.99 0.03 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 0.05 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.18 0.80 -0.56 38 1 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.01 0.08 0.01 39 1 0.00 0.00 -0.00 0.01 0.04 -0.04 0.00 0.01 -0.01 40 1 0.00 -0.00 -0.00 0.06 -0.38 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.09 -0.58 0.70 -0.00 -0.00 0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3251.2482 3265.3039 3797.2862 Red. masses -- 1.0972 1.0999 1.0663 Frc consts -- 6.8335 6.9096 9.0587 IR Inten -- 1.8690 1.5745 40.3409 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 -0.01 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.97 0.20 0.13 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 0.02 0.04 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 12 6 0.00 0.01 -0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 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 -0.19 -0.42 0.87 -0.03 -0.06 0.12 -0.00 0.00 -0.00 33 1 -0.01 -0.12 0.07 0.08 0.84 -0.51 -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 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 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 -- 5862.49781******************** X -0.20930 -0.68779 0.69509 Y 0.01669 0.70821 0.70580 Z 0.97771 -0.15932 0.13675 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01477 0.00278 0.00263 Rotational constants (GHZ): 0.30785 0.05794 0.05478 Zero-point vibrational energy 789949.2 (Joules/Mol) 188.80239 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.84 23.32 36.86 42.37 56.86 (Kelvin) 62.12 78.87 86.85 121.36 149.33 182.32 199.18 216.20 234.85 245.31 271.37 314.38 338.65 388.44 404.72 413.65 442.22 488.51 502.15 525.62 545.37 568.33 585.25 624.85 637.03 649.22 660.39 693.43 771.77 775.43 794.66 806.58 824.31 830.26 841.12 858.74 907.86 931.93 945.41 951.67 962.74 992.27 1014.09 1063.61 1066.38 1089.20 1130.13 1132.12 1161.21 1210.74 1216.72 1228.63 1242.89 1244.65 1251.89 1269.80 1278.07 1294.89 1312.61 1342.94 1395.78 1408.63 1414.72 1441.72 1456.96 1470.13 1479.74 1486.49 1560.15 1643.07 1655.62 1666.33 1667.97 1729.61 1730.47 1743.45 1758.73 1765.07 1771.58 1787.87 1810.30 1856.87 1882.28 1886.49 1894.70 1909.69 1926.11 1947.70 1949.82 1979.36 2008.70 2011.10 2075.52 2077.67 2092.33 2103.41 2128.21 2201.03 2215.14 2218.09 2226.20 2291.84 2328.97 2368.20 3350.94 4436.19 4527.86 4561.85 4587.95 4599.14 4610.37 4610.91 4614.29 4624.22 4676.78 4677.82 4698.04 5463.45 Zero-point correction= 0.300876 (Hartree/Particle) Thermal correction to Energy= 0.326248 Thermal correction to Enthalpy= 0.327192 Thermal correction to Gibbs Free Energy= 0.241037 Sum of electronic and zero-point Energies= -1754.810902 Sum of electronic and thermal Energies= -1754.785530 Sum of electronic and thermal Enthalpies= -1754.784585 Sum of electronic and thermal Free Energies= -1754.870740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.724 96.635 181.329 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.040 Vibrational 202.946 90.674 100.285 Vibration 1 0.593 1.986 7.373 Vibration 2 0.593 1.986 7.052 Vibration 3 0.593 1.985 6.143 Vibration 4 0.593 1.984 5.866 Vibration 5 0.594 1.981 5.283 Vibration 6 0.595 1.980 5.108 Vibration 7 0.596 1.976 4.636 Vibration 8 0.597 1.973 4.445 Vibration 9 0.601 1.960 3.787 Vibration 10 0.605 1.946 3.382 Vibration 11 0.611 1.926 2.995 Vibration 12 0.614 1.915 2.825 Vibration 13 0.618 1.902 2.669 Vibration 14 0.623 1.888 2.512 Vibration 15 0.626 1.879 2.430 Vibration 16 0.633 1.856 2.241 Vibration 17 0.646 1.813 1.971 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.728 1.596 Vibration 20 0.681 1.708 1.526 Vibration 21 0.685 1.697 1.489 Vibration 22 0.697 1.660 1.376 Vibration 23 0.719 1.596 1.214 Vibration 24 0.726 1.577 1.171 Vibration 25 0.739 1.544 1.099 Vibration 26 0.749 1.515 1.043 Vibration 27 0.762 1.481 0.981 Vibration 28 0.772 1.456 0.938 Vibration 29 0.795 1.395 0.845 Vibration 30 0.802 1.377 0.818 Vibration 31 0.810 1.358 0.792 Vibration 32 0.817 1.341 0.769 Vibration 33 0.838 1.290 0.705 Vibration 34 0.891 1.170 0.573 Vibration 35 0.894 1.164 0.568 Vibration 36 0.908 1.135 0.539 Vibration 37 0.916 1.117 0.523 Vibration 38 0.929 1.090 0.499 Vibration 39 0.934 1.081 0.491 Vibration 40 0.942 1.065 0.477 Vibration 41 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.135138-110 -110.869224 -255.285822 Total V=0 0.334114D+28 27.523894 63.376109 Vib (Bot) 0.143302-126 -126.843749 -292.068526 Vib (Bot) 1 0.150279D+02 1.176898 2.709908 Vib (Bot) 2 0.127828D+02 1.106627 2.548102 Vib (Bot) 3 0.808377D+01 0.907614 2.089858 Vib (Bot) 4 0.703149D+01 0.847048 1.950399 Vib (Bot) 5 0.523579D+01 0.718982 1.655518 Vib (Bot) 6 0.479123D+01 0.680447 1.566788 Vib (Bot) 7 0.376922D+01 0.576251 1.326867 Vib (Bot) 8 0.342073D+01 0.534118 1.229853 Vib (Bot) 9 0.243985D+01 0.387363 0.891936 Vib (Bot) 10 0.197585D+01 0.295754 0.680998 Vib (Bot) 11 0.161010D+01 0.206853 0.476297 Vib (Bot) 12 0.146942D+01 0.167147 0.384871 Vib (Bot) 13 0.134930D+01 0.130109 0.299586 Vib (Bot) 14 0.123728D+01 0.092468 0.212915 Vib (Bot) 15 0.118179D+01 0.072540 0.167029 Vib (Bot) 16 0.106166D+01 0.025987 0.059838 Vib (Bot) 17 0.905816D+00 -0.042960 -0.098919 Vib (Bot) 18 0.834790D+00 -0.078423 -0.180575 Vib (Bot) 19 0.715849D+00 -0.145179 -0.334286 Vib (Bot) 20 0.683026D+00 -0.165563 -0.381222 Vib (Bot) 21 0.666056D+00 -0.176489 -0.406381 Vib (Bot) 22 0.616153D+00 -0.210312 -0.484260 Vib (Bot) 23 0.547045D+00 -0.261977 -0.603224 Vib (Bot) 24 0.528976D+00 -0.276564 -0.636812 Vib (Bot) 25 0.499929D+00 -0.301092 -0.693289 Vib (Bot) 26 0.477311D+00 -0.321199 -0.739587 Vib (Bot) 27 0.452864D+00 -0.344032 -0.792163 Vib (Bot) 28 0.435989D+00 -0.360525 -0.830139 Vib (Bot) 29 0.399856D+00 -0.398096 -0.916650 Vib (Bot) 30 0.389579D+00 -0.409404 -0.942688 Vib (Bot) 31 0.379667D+00 -0.420597 -0.968461 Vib (Bot) 32 0.370877D+00 -0.430770 -0.991885 Vib (Bot) 33 0.346434D+00 -0.460380 -1.060064 Vib (Bot) 34 0.296368D+00 -0.528169 -1.216153 Vib (Bot) 35 0.294263D+00 -0.531264 -1.223281 Vib (Bot) 36 0.283503D+00 -0.547443 -1.260533 Vib (Bot) 37 0.277079D+00 -0.557396 -1.283453 Vib (Bot) 38 0.267856D+00 -0.572099 -1.317307 Vib (Bot) 39 0.264845D+00 -0.577009 -1.328612 Vib (Bot) 40 0.259453D+00 -0.585942 -1.349181 Vib (Bot) 41 0.250986D+00 -0.600351 -1.382360 Vib (V=0) 0.354298D+12 11.549369 26.593404 Vib (V=0) 1 0.155362D+02 1.191345 2.743173 Vib (V=0) 2 0.132926D+02 1.123610 2.587207 Vib (V=0) 3 0.859922D+01 0.934459 2.151671 Vib (V=0) 4 0.754925D+01 0.877904 2.021448 Vib (V=0) 5 0.575961D+01 0.760393 1.750870 Vib (V=0) 6 0.531725D+01 0.725687 1.670957 Vib (V=0) 7 0.430224D+01 0.633694 1.459135 Vib (V=0) 8 0.395707D+01 0.597374 1.375505 Vib (V=0) 9 0.299055D+01 0.475752 1.095458 Vib (V=0) 10 0.253813D+01 0.404514 0.931428 Vib (V=0) 11 0.218595D+01 0.339640 0.782050 Vib (V=0) 12 0.205216D+01 0.312212 0.718894 Vib (V=0) 13 0.193896D+01 0.287569 0.662153 Vib (V=0) 14 0.183449D+01 0.263515 0.606766 Vib (V=0) 15 0.178321D+01 0.251202 0.578414 Vib (V=0) 16 0.167351D+01 0.223629 0.514925 Vib (V=0) 17 0.153465D+01 0.186010 0.428303 Vib (V=0) 18 0.147307D+01 0.168225 0.387352 Vib (V=0) 19 0.137318D+01 0.137727 0.317128 Vib (V=0) 20 0.134648D+01 0.129199 0.297492 Vib (V=0) 21 0.133285D+01 0.124780 0.287316 Vib (V=0) 22 0.129350D+01 0.111767 0.257353 Vib (V=0) 23 0.124112D+01 0.093814 0.216014 Vib (V=0) 24 0.122788D+01 0.089158 0.205293 Vib (V=0) 25 0.120706D+01 0.081728 0.188185 Vib (V=0) 26 0.119125D+01 0.076003 0.175003 Vib (V=0) 27 0.117460D+01 0.069890 0.160928 Vib (V=0) 28 0.116339D+01 0.065725 0.151338 Vib (V=0) 29 0.114022D+01 0.056990 0.131224 Vib (V=0) 30 0.113385D+01 0.054557 0.125623 Vib (V=0) 31 0.112781D+01 0.052236 0.120279 Vib (V=0) 32 0.112253D+01 0.050200 0.115589 Vib (V=0) 33 0.110829D+01 0.044653 0.102818 Vib (V=0) 34 0.108123D+01 0.033920 0.078104 Vib (V=0) 35 0.108016D+01 0.033490 0.077113 Vib (V=0) 36 0.107478D+01 0.031320 0.072117 Vib (V=0) 37 0.107164D+01 0.030049 0.069191 Vib (V=0) 38 0.106723D+01 0.028257 0.065064 Vib (V=0) 39 0.106581D+01 0.027680 0.063737 Vib (V=0) 40 0.106331D+01 0.026659 0.061385 Vib (V=0) 41 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277666D+08 7.443523 17.139346 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005253 0.000005573 -0.000002342 2 9 -0.000007538 -0.000001664 -0.000003588 3 9 -0.000003342 -0.000003171 0.000000104 4 8 -0.000000480 0.000013244 -0.000007392 5 1 -0.000002781 -0.000000808 0.000001995 6 7 0.000004320 0.000011995 0.000000239 7 7 0.000013709 -0.000007171 0.000007648 8 7 -0.000010208 0.000004557 0.000004796 9 7 -0.000004334 0.000001195 0.000008337 10 7 0.000001494 -0.000002345 -0.000003184 11 6 -0.000011339 -0.000005504 -0.000017260 12 6 0.000001571 0.000000439 0.000006918 13 6 0.000001498 0.000001632 -0.000005367 14 6 -0.000002885 -0.000022384 0.000015429 15 6 -0.000006533 0.000020440 -0.000013465 16 6 -0.000001660 -0.000012149 0.000004383 17 6 0.000009343 0.000013536 0.000007836 18 6 -0.000002307 -0.000010942 0.000000418 19 6 -0.000005251 0.000008317 -0.000004793 20 6 0.000011543 -0.000010452 0.000009298 21 6 0.000002416 0.000006421 -0.000001748 22 6 -0.000002965 -0.000010620 -0.000008555 23 6 -0.000001646 -0.000003587 0.000005299 24 6 0.000002627 0.000003565 -0.000007164 25 6 0.000001053 -0.000002468 -0.000000706 26 6 -0.000003184 0.000002929 0.000005762 27 6 0.000002908 -0.000003830 -0.000006630 28 6 -0.000000591 0.000002488 0.000001566 29 6 0.000001381 -0.000005245 -0.000000605 30 6 0.000001767 0.000003677 0.000003103 31 6 0.000001192 0.000000048 0.000003635 32 1 -0.000000258 0.000001232 -0.000000993 33 1 0.000000088 -0.000000127 -0.000003358 34 1 0.000001870 0.000001004 -0.000000862 35 1 0.000000838 0.000003453 -0.000000949 36 1 0.000000849 0.000000383 0.000000156 37 1 0.000000896 0.000000147 -0.000000040 38 1 0.000000019 -0.000001798 0.000000245 39 1 0.000000451 -0.000001772 0.000000966 40 1 0.000000829 0.000000713 0.000000357 41 1 0.000000643 -0.000000829 0.000000745 42 1 -0.000001074 0.000000551 -0.000000358 43 1 -0.000000181 -0.000000674 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022384 RMS 0.000006058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011035 RMS 0.000002824 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 --- 0.00078 0.00199 0.00256 0.00515 0.00536 Eigenvalues --- 0.00755 0.00891 0.01281 0.01473 0.01490 Eigenvalues --- 0.01531 0.01589 0.01724 0.01810 0.01821 Eigenvalues --- 0.01894 0.02062 0.02258 0.02293 0.02308 Eigenvalues --- 0.02411 0.02478 0.02617 0.02624 0.02698 Eigenvalues --- 0.02769 0.02899 0.03116 0.03186 0.03418 Eigenvalues --- 0.03664 0.04177 0.04248 0.04499 0.05083 Eigenvalues --- 0.05608 0.05797 0.06272 0.06486 0.07018 Eigenvalues --- 0.07228 0.08092 0.08315 0.09612 0.10684 Eigenvalues --- 0.10847 0.10992 0.11288 0.11474 0.11636 Eigenvalues --- 0.11664 0.11878 0.11931 0.12659 0.12776 Eigenvalues --- 0.13038 0.14971 0.15479 0.15780 0.15945 Eigenvalues --- 0.17340 0.17520 0.17601 0.17750 0.19271 Eigenvalues --- 0.19340 0.19433 0.19593 0.19952 0.20939 Eigenvalues --- 0.21513 0.22186 0.22844 0.23191 0.24001 Eigenvalues --- 0.25436 0.26259 0.26477 0.27072 0.28050 Eigenvalues --- 0.28856 0.29640 0.30538 0.32884 0.32967 Eigenvalues --- 0.33935 0.34248 0.34535 0.34803 0.35652 Eigenvalues --- 0.35713 0.35988 0.36248 0.36276 0.36339 Eigenvalues --- 0.36389 0.36702 0.36799 0.36909 0.37303 Eigenvalues --- 0.37456 0.37601 0.37821 0.39849 0.41282 Eigenvalues --- 0.41586 0.41633 0.42121 0.42974 0.44467 Eigenvalues --- 0.45329 0.45357 0.46128 0.47382 0.48018 Eigenvalues --- 0.49768 0.50777 0.50930 0.51941 0.52399 Eigenvalues --- 0.53882 0.60038 1.22132 Angle between quadratic step and forces= 78.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00203107 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000284 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 3.38131 -0.00000 0.00000 -0.00003 -0.00003 3.38128 R2 3.21110 0.00000 0.00000 0.00001 0.00001 3.21111 R3 2.56984 0.00001 0.00000 0.00003 0.00003 2.56987 R4 2.60726 -0.00000 0.00000 -0.00002 -0.00002 2.60724 R5 1.82350 0.00000 0.00000 0.00001 0.00001 1.82351 R6 2.68688 -0.00001 0.00000 -0.00005 -0.00005 2.68683 R7 2.57732 -0.00001 0.00000 -0.00002 -0.00002 2.57730 R8 2.49417 0.00001 0.00000 0.00001 0.00001 2.49418 R9 2.57371 0.00000 0.00000 -0.00001 -0.00001 2.57370 R10 2.49486 0.00000 0.00000 0.00001 0.00001 2.49488 R11 2.55625 -0.00000 0.00000 0.00000 0.00000 2.55626 R12 2.73801 -0.00000 0.00000 -0.00001 -0.00001 2.73801 R13 2.53684 0.00001 0.00000 0.00001 0.00001 2.53684 R14 2.53743 -0.00000 0.00000 -0.00000 -0.00000 2.53743 R15 2.18404 -0.00000 0.00000 -0.00000 -0.00000 2.18404 R16 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R17 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03740 R18 2.94614 0.00000 0.00000 0.00002 0.00002 2.94617 R19 2.05276 0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.97800 0.00000 0.00000 0.00006 0.00006 2.97806 R22 2.80120 -0.00000 0.00000 -0.00001 -0.00001 2.80119 R23 2.64696 -0.00000 0.00000 -0.00001 -0.00001 2.64695 R24 2.63899 -0.00001 0.00000 -0.00004 -0.00004 2.63895 R25 2.61950 0.00000 0.00000 0.00000 0.00000 2.61951 R26 2.04343 -0.00000 0.00000 -0.00001 -0.00001 2.04342 R27 2.63696 -0.00000 0.00000 -0.00002 -0.00002 2.63694 R28 2.60368 0.00000 0.00000 0.00001 0.00001 2.60368 R29 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R30 2.57351 0.00001 0.00000 0.00002 0.00002 2.57353 R31 2.61440 0.00000 0.00000 0.00001 0.00001 2.61441 R32 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04673 R33 2.64830 0.00000 0.00000 0.00001 0.00001 2.64831 R34 2.03900 -0.00000 0.00000 -0.00001 -0.00001 2.03900 R35 2.78853 0.00000 0.00000 0.00002 0.00002 2.78856 R36 2.65147 0.00000 0.00000 0.00002 0.00002 2.65149 R37 2.65208 0.00000 0.00000 0.00001 0.00001 2.65209 R38 2.62095 -0.00001 0.00000 -0.00002 -0.00002 2.62093 R39 2.04608 0.00000 0.00000 -0.00000 -0.00000 2.04608 R40 2.65011 0.00000 0.00000 0.00001 0.00001 2.65012 R41 2.04572 0.00000 0.00000 0.00000 0.00000 2.04573 R42 2.65094 -0.00000 0.00000 -0.00001 -0.00001 2.65093 R43 2.70253 -0.00000 0.00000 -0.00001 -0.00001 2.70252 R44 2.62024 -0.00000 0.00000 -0.00000 -0.00000 2.62024 R45 2.04599 0.00000 0.00000 0.00000 0.00000 2.04600 R46 2.04421 -0.00000 0.00000 -0.00001 -0.00001 2.04421 A1 1.55068 0.00000 0.00000 0.00001 0.00001 1.55069 A2 1.91650 0.00000 0.00000 -0.00001 -0.00001 1.91649 A3 1.79475 0.00001 0.00000 0.00002 0.00002 1.79477 A4 1.79112 0.00001 0.00000 0.00002 0.00002 1.79114 A5 1.90797 -0.00001 0.00000 -0.00001 -0.00001 1.90796 A6 2.11296 0.00000 0.00000 -0.00001 -0.00001 2.11295 A7 2.26215 0.00001 0.00000 0.00002 0.00002 2.26217 A8 1.96954 0.00000 0.00000 0.00002 0.00002 1.96956 A9 2.00521 -0.00001 0.00000 -0.00002 -0.00002 2.00518 A10 2.15333 0.00000 0.00000 0.00002 0.00002 2.15335 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92573 -0.00000 0.00000 -0.00001 -0.00001 1.92572 A13 2.21244 -0.00000 0.00000 -0.00002 -0.00002 2.21242 A14 2.14502 0.00000 0.00000 0.00003 0.00003 2.14505 A15 1.97368 0.00000 0.00000 0.00002 0.00002 1.97370 A16 1.87697 -0.00000 0.00000 -0.00002 -0.00002 1.87695 A17 1.90187 0.00000 0.00000 0.00002 0.00002 1.90189 A18 1.92412 -0.00000 0.00000 -0.00002 -0.00002 1.92409 A19 1.87710 -0.00000 0.00000 -0.00001 -0.00001 1.87710 A20 1.90958 0.00000 0.00000 0.00001 0.00001 1.90959 A21 1.82928 0.00000 0.00000 0.00001 0.00001 1.82928 A22 1.95000 -0.00000 0.00000 -0.00004 -0.00004 1.94995 A23 1.94845 0.00000 0.00000 0.00007 0.00007 1.94851 A24 1.94426 -0.00000 0.00000 -0.00008 -0.00008 1.94419 A25 1.93671 -0.00000 0.00000 -0.00000 -0.00000 1.93671 A26 1.85720 0.00000 0.00000 0.00005 0.00005 1.85725 A27 2.09722 -0.00001 0.00000 -0.00006 -0.00006 2.09716 A28 2.12917 -0.00000 0.00000 -0.00001 -0.00001 2.12916 A29 2.05580 0.00001 0.00000 0.00007 0.00007 2.05586 A30 2.08094 -0.00001 0.00000 -0.00005 -0.00005 2.08089 A31 2.13980 0.00000 0.00000 -0.00002 -0.00002 2.13978 A32 2.06071 0.00000 0.00000 0.00007 0.00007 2.06078 A33 2.06130 0.00000 0.00000 0.00001 0.00001 2.06131 A34 2.08659 -0.00000 0.00000 -0.00003 -0.00003 2.08656 A35 2.13390 0.00000 0.00000 0.00002 0.00002 2.13392 A36 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A37 2.08262 0.00000 0.00000 0.00002 0.00002 2.08265 A38 2.15134 -0.00000 0.00000 -0.00002 -0.00002 2.15131 A39 2.11891 -0.00000 0.00000 -0.00000 -0.00000 2.11891 A40 2.06071 -0.00000 0.00000 0.00002 0.00002 2.06073 A41 2.09545 0.00000 0.00000 0.00002 0.00002 2.09547 A42 2.12591 -0.00000 0.00000 -0.00003 -0.00003 2.12587 A43 2.24312 0.00000 0.00000 -0.00003 -0.00003 2.24309 A44 2.03829 -0.00000 0.00000 0.00002 0.00002 2.03831 A45 2.00172 -0.00000 0.00000 0.00001 0.00001 2.00173 A46 1.95725 -0.00000 0.00000 -0.00001 -0.00001 1.95724 A47 2.19576 0.00000 0.00000 0.00000 0.00000 2.19576 A48 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A49 1.95102 -0.00000 0.00000 0.00000 0.00000 1.95103 A50 2.09810 0.00000 0.00000 -0.00004 -0.00004 2.09806 A51 2.23400 0.00000 0.00000 0.00004 0.00004 2.23404 A52 1.99619 0.00000 0.00000 -0.00002 -0.00002 1.99617 A53 2.09985 0.00000 0.00000 -0.00001 -0.00001 2.09984 A54 2.18706 -0.00000 0.00000 0.00004 0.00004 2.18709 A55 2.12141 0.00000 0.00000 0.00005 0.00005 2.12145 A56 2.08716 0.00000 0.00000 -0.00001 -0.00001 2.08715 A57 2.07462 -0.00000 0.00000 -0.00004 -0.00004 2.07458 A58 2.10864 0.00000 0.00000 0.00002 0.00002 2.10866 A59 2.10627 0.00000 0.00000 0.00004 0.00004 2.10631 A60 2.06823 -0.00000 0.00000 -0.00006 -0.00006 2.06817 A61 2.09197 0.00000 0.00000 0.00001 0.00001 2.09197 A62 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A63 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A64 2.09055 -0.00000 0.00000 -0.00002 -0.00002 2.09052 A65 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A66 2.09776 0.00000 0.00000 0.00001 0.00001 2.09777 A67 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337 A68 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A69 2.09867 -0.00000 0.00000 -0.00001 -0.00001 2.09866 A70 2.10723 -0.00000 0.00000 0.00002 0.00002 2.10725 A71 2.08015 -0.00000 0.00000 -0.00001 -0.00001 2.08014 A72 2.09580 0.00000 0.00000 -0.00000 -0.00000 2.09580 A73 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 A74 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D1 -0.00615 0.00000 0.00000 0.00001 0.00001 -0.00614 D2 3.08990 -0.00000 0.00000 -0.00009 -0.00009 3.08981 D3 -0.00149 -0.00000 0.00000 0.00004 0.00004 -0.00145 D4 3.12904 0.00000 0.00000 0.00034 0.00034 3.12938 D5 -2.81884 0.00000 0.00000 -0.00076 -0.00076 -2.81960 D6 -0.71100 -0.00000 0.00000 -0.00087 -0.00087 -0.71187 D7 1.36643 -0.00000 0.00000 -0.00080 -0.00080 1.36564 D8 0.00310 0.00001 0.00000 0.00007 0.00007 0.00317 D9 3.13762 -0.00000 0.00000 -0.00002 -0.00002 3.13760 D10 -0.00349 -0.00000 0.00000 -0.00001 -0.00001 -0.00350 D11 3.13769 -0.00000 0.00000 -0.00003 -0.00003 3.13766 D12 -0.00089 0.00001 0.00000 0.00009 0.00009 -0.00080 D13 -3.12828 0.00000 0.00000 0.00006 0.00006 -3.12822 D14 -0.00139 -0.00001 0.00000 -0.00011 -0.00011 -0.00150 D15 -3.13605 -0.00000 0.00000 -0.00001 -0.00001 -3.13606 D16 0.00292 -0.00000 0.00000 -0.00006 -0.00006 0.00286 D17 -3.13828 -0.00000 0.00000 -0.00004 -0.00004 -3.13831 D18 3.12872 -0.00000 0.00000 -0.00002 -0.00002 3.12870 D19 -0.01248 -0.00000 0.00000 0.00000 0.00000 -0.01248 D20 1.76705 -0.00000 0.00000 0.00017 0.00017 1.76722 D21 -0.36141 0.00000 0.00000 0.00020 0.00020 -0.36121 D22 -2.42969 0.00000 0.00000 0.00019 0.00019 -2.42951 D23 -1.35714 -0.00000 0.00000 0.00013 0.00013 -1.35701 D24 2.79759 -0.00000 0.00000 0.00016 0.00016 2.79775 D25 0.72930 -0.00000 0.00000 0.00015 0.00015 0.72945 D26 0.01247 -0.00000 0.00000 -0.00007 -0.00007 0.01240 D27 -3.08557 0.00000 0.00000 0.00004 0.00004 -3.08554 D28 -0.01395 0.00000 0.00000 0.00010 0.00010 -0.01385 D29 3.14087 0.00000 0.00000 -0.00011 -0.00011 3.14076 D30 1.13267 -0.00000 0.00000 0.00010 0.00010 1.13277 D31 -0.97896 0.00000 0.00000 0.00019 0.00019 -0.97877 D32 -3.04481 0.00000 0.00000 0.00018 0.00018 -3.04463 D33 -3.04872 -0.00000 0.00000 0.00008 0.00008 -3.04864 D34 1.12283 0.00000 0.00000 0.00017 0.00017 1.12300 D35 -0.94302 0.00000 0.00000 0.00016 0.00016 -0.94286 D36 -0.96796 -0.00000 0.00000 0.00007 0.00007 -0.96789 D37 -3.07959 0.00000 0.00000 0.00016 0.00016 -3.07943 D38 1.13774 0.00000 0.00000 0.00015 0.00015 1.13789 D39 -0.04246 0.00000 0.00000 0.00004 0.00004 -0.04242 D40 -3.13489 0.00000 0.00000 0.00007 0.00007 -3.13482 D41 1.99698 0.00000 0.00000 -0.00002 -0.00002 1.99696 D42 -1.09545 0.00000 0.00000 0.00001 0.00001 -1.09544 D43 -2.17322 -0.00000 0.00000 -0.00004 -0.00004 -2.17326 D44 1.01754 -0.00000 0.00000 -0.00001 -0.00001 1.01753 D45 0.09408 0.00000 0.00000 0.00041 0.00041 0.09449 D46 -3.03640 0.00000 0.00000 0.00039 0.00039 -3.03601 D47 -1.93955 -0.00000 0.00000 0.00036 0.00036 -1.93919 D48 1.21315 -0.00000 0.00000 0.00034 0.00034 1.21350 D49 2.22581 0.00000 0.00000 0.00043 0.00043 2.22624 D50 -0.90467 0.00000 0.00000 0.00041 0.00041 -0.90426 D51 -3.11411 0.00000 0.00000 0.00006 0.00006 -3.11405 D52 -0.03694 -0.00000 0.00000 0.00003 0.00003 -0.03691 D53 -0.01966 0.00000 0.00000 0.00003 0.00003 -0.01962 D54 3.05752 -0.00000 0.00000 -0.00000 -0.00000 3.05752 D55 0.06759 -0.00000 0.00000 -0.00016 -0.00016 0.06743 D56 -3.12468 -0.00000 0.00000 -0.00013 -0.00013 -3.12482 D57 -3.02596 -0.00000 0.00000 -0.00013 -0.00013 -3.02608 D58 0.06496 -0.00000 0.00000 -0.00010 -0.00010 0.06486 D59 -3.13947 0.00000 0.00000 0.00006 0.00006 -3.13942 D60 -0.05478 0.00000 0.00000 0.00006 0.00006 -0.05472 D61 0.06362 0.00000 0.00000 0.00009 0.00009 0.06371 D62 -3.13487 0.00000 0.00000 0.00010 0.00010 -3.13477 D63 -3.11597 -0.00000 0.00000 -0.00008 -0.00008 -3.11605 D64 0.09118 -0.00000 0.00000 -0.00014 -0.00014 0.09105 D65 0.08333 -0.00000 0.00000 -0.00009 -0.00009 0.08324 D66 -2.99271 -0.00000 0.00000 -0.00015 -0.00015 -2.99286 D67 -0.03749 0.00000 0.00000 0.00002 0.00002 -0.03748 D68 3.03574 0.00000 0.00000 0.00008 0.00008 3.03582 D69 3.05371 0.00000 0.00000 0.00010 0.00010 3.05382 D70 -0.03622 0.00000 0.00000 0.00008 0.00008 -0.03614 D71 0.06312 0.00000 0.00000 0.00023 0.00023 0.06335 D72 -3.12821 0.00000 0.00000 0.00012 0.00012 -3.12810 D73 -3.08939 0.00000 0.00000 0.00025 0.00025 -3.08914 D74 0.00246 0.00000 0.00000 0.00014 0.00014 0.00260 D75 0.00902 0.00000 0.00000 -0.00009 -0.00009 0.00894 D76 3.13663 0.00000 0.00000 0.00013 0.00013 3.13676 D77 -3.12044 -0.00000 0.00000 -0.00042 -0.00042 -3.12085 D78 0.00717 -0.00000 0.00000 -0.00020 -0.00020 0.00697 D79 -3.01951 -0.00000 0.00000 -0.00374 -0.00374 -3.02325 D80 0.12086 -0.00000 0.00000 -0.00370 -0.00370 0.11716 D81 0.13684 -0.00000 0.00000 -0.00397 -0.00397 0.13288 D82 -3.00597 -0.00000 0.00000 -0.00393 -0.00393 -3.00990 D83 -3.13950 0.00000 0.00000 -0.00002 -0.00002 -3.13952 D84 0.01173 -0.00000 0.00000 -0.00028 -0.00028 0.01145 D85 0.00331 0.00000 0.00000 -0.00006 -0.00006 0.00325 D86 -3.12865 -0.00000 0.00000 -0.00032 -0.00032 -3.12897 D87 3.13862 -0.00000 0.00000 0.00004 0.00004 3.13866 D88 -0.00109 -0.00000 0.00000 0.00002 0.00002 -0.00107 D89 -0.00417 -0.00000 0.00000 0.00008 0.00008 -0.00409 D90 3.13931 -0.00000 0.00000 0.00006 0.00006 3.13937 D91 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D92 -3.13899 -0.00000 0.00000 -0.00008 -0.00008 -3.13907 D93 3.13171 0.00000 0.00000 0.00026 0.00026 3.13198 D94 -0.00683 0.00000 0.00000 0.00017 0.00017 -0.00666 D95 -0.00161 -0.00000 0.00000 0.00003 0.00003 -0.00159 D96 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D97 3.13695 0.00000 0.00000 0.00012 0.00012 3.13706 D98 -0.00347 0.00000 0.00000 0.00008 0.00008 -0.00339 D99 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D100 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14107 D101 3.14118 0.00000 0.00000 0.00003 0.00003 3.14120 D102 -0.00066 0.00000 0.00000 0.00005 0.00005 -0.00061 D103 0.00216 -0.00000 0.00000 -0.00005 -0.00005 0.00212 D104 -3.14134 0.00000 0.00000 -0.00003 -0.00003 -3.14136 D105 -3.13918 -0.00000 0.00000 -0.00006 -0.00006 -3.13925 D106 0.00050 0.00000 0.00000 -0.00004 -0.00004 0.00046 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.012048 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-3.313460D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7893 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6992 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3599 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3797 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4218 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3199 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3619 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3527 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4489 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3424 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3428 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1557 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0792 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.559 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0863 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0913 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5759 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4823 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3965 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3862 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3778 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0864 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3619 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0831 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R34 R(23,37) 1.079 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3869 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0827 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4024 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0826 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4028 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3866 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0827 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8478 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.8068 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8325 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6246 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3182 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0629 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.6128 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.8474 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.8885 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3777 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7324 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3357 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7622 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9022 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0845 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5414 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9704 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2424 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5497 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4114 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8102 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7242 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6416 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.3937 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9653 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.4125 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1583 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9919 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7922 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2261 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.6005 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.0742 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1043 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5513 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.2648 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.2982 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.3268 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.2612 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.4043 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0712 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0616 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.8035 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.5197 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7866 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.691 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.1417 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8078 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9977 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7856 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2098 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0012 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3723 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3118 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3112 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5503 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5848 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8649 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8175 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.683 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4975 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8613 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2812 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8573 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.7783 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0281 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1936 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9413 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8144 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2443 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7364 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1833 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0802 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9292 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9909 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3516 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.033 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0833 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.5514 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -40.7873 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 78.2453 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1818 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7713 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2005 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7745 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0458 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.2337 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0858 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6828 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1641 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.812 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.2612 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.715 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 101.254 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.6957 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.2004 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -77.7512 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 160.2991 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.7944 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7107 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7883 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7937 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9522 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.9032 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.0793 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4444 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.6744 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3431 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.022 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.4559 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4383 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1965 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4304 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.6117 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.4172 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7641 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.5184 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3003 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.414 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.9504 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.1072 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5283 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.5543 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.8101 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.4221 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.115 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1244 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.1828 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.8633 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0388 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3818 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.7161 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8752 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.135 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6504 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6094 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5363 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2165 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7692 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.478 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1472 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9397 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9707 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0705 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.63 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2267 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.9945 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.1488 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5121 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.723 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8116 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3993 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.2193 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.7129 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.6133 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.4545 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8813 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.656 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.186 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2767 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8317 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0612 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2343 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8728 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0252 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8557 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.449 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3815 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0909 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9743 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7404 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1944 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0431 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9699 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9778 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0352 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1213 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9868 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8656 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0263 -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 0.368558D+01 0.936782D+01 0.312477D+02 x -0.221027D-03 -0.561794D-03 -0.187394D-02 y -0.309687D+01 -0.787147D+01 -0.262564D+02 z 0.199823D+01 0.507898D+01 0.169417D+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 0.550405D+03 0.815616D+02 0.907496D+02 aniso 0.703881D+03 0.104304D+03 0.116054D+03 xx 0.255087D+03 0.378000D+02 0.420582D+02 yx -0.470001D+02 -0.696470D+01 -0.774927D+01 yy 0.447151D+03 0.662609D+02 0.737252D+02 zx -0.934974D+01 -0.138549D+01 -0.154156D+01 zy -0.185704D+03 -0.275185D+02 -0.306185D+02 zz 0.948977D+03 0.140624D+03 0.156465D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.98160950 17.70906923 -0.55574805 9 -0.73531423 9.92074867 -10.35979421 9 5.56554515 18.04950825 -11.26794155 8 5.08804074 14.03569935 -4.25732949 1 3.31224714 13.66130123 -4.07978610 7 9.97793824 8.80949919 -7.92421230 7 9.36735072 12.29732738 -10.32038817 7 9.02720647 12.84356847 -7.82841989 7 3.54469285 21.79995429 -3.27761535 7 -0.08134332 34.76631855 1.82222923 6 9.92921040 9.86699574 -10.27408476 6 9.39867587 10.72909798 -6.44080939 6 8.33837143 15.36598414 -7.01623750 6 5.47359613 15.63351880 -6.38280673 6 3.77099044 14.82916422 -8.68988913 6 2.20701888 12.70120135 -8.51050252 6 0.77139542 11.99053444 -10.58311961 6 0.73306517 13.39232970 -12.81629546 6 2.33702148 15.43752356 -12.97001918 6 3.83814512 16.11605358 -10.99285687 6 4.81892140 18.29541317 -5.80623063 6 4.11590604 19.33967559 -3.51485633 6 3.17091684 20.47576188 0.85823011 6 3.03650506 22.46687080 -0.88271983 6 2.37125832 25.10397887 -0.26706245 6 2.09882514 25.91638840 2.24213564 6 1.46817216 28.40108213 2.78799373 6 1.09677406 30.13191017 0.81583884 6 1.36911765 29.34027818 -1.69944410 6 2.00189798 26.85278020 -2.22634572 6 0.44531889 32.69532264 1.37096471 1 10.32754636 8.82543767 -11.98163184 1 9.22727717 10.69317202 -4.41094657 1 2.15050289 11.51330094 -6.84878855 1 -0.61670003 12.90704876 -14.28500883 1 4.87190318 19.61734527 -7.36790528 1 2.81155009 20.53600336 2.86441165 1 2.39316424 24.61959629 3.79717402 1 1.26662028 29.01138194 4.73012928 1 1.08352038 30.67587181 -3.22283425 1 2.21344454 26.23783264 -4.16436003 1 8.85754566 16.66350241 -8.51980751 1 9.39873691 15.83399175 -5.31053577 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.368558D+01 0.936782D+01 0.312477D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.368558D+01 0.936782D+01 0.312477D+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 0.550405D+03 0.815616D+02 0.907496D+02 aniso 0.703881D+03 0.104304D+03 0.116054D+03 xx 0.255089D+03 0.378003D+02 0.420585D+02 yx -0.333079D+02 -0.493571D+01 -0.549172D+01 yy 0.632264D+03 0.936919D+02 0.104246D+03 zx 0.344639D+02 0.510703D+01 0.568233D+01 zy 0.305146D+03 0.452180D+02 0.503118D+02 zz 0.763862D+03 0.113193D+03 0.125944D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1066884333,5.3 278793285,7.7150157421\F,-0.3889543069,7.452815101,1.4389519279\F,2.94 52051428,10.1887021652,4.7930516691\O,2.6923676173,5.9198570369,5.0196 819124\H,1.7526589528,5.7335260896,4.9040876783\N,5.2801966645,6.05082 45574,1.6439574845\N,4.9571033998,8.1169727575,2.5073239607\N,4.777018 2888,7.1656448176,3.4651594117\N,1.8754977386,7.7118637257,8.753094172 1\N,-0.0437040097,9.1644060207,15.9816473367\C,5.2544672922,7.39909797 2,1.4399796695\C,4.9735839552,5.9419835885,2.9230855128\C,4.4124330924 ,7.5282155766,4.8197493932\C,2.8964345658,7.3233673976,5.1203527189\C, 1.9955415576,8.1184669106,4.1007271266\C,1.1679545562,7.428204796,3.20 5945974\C,0.408333401,8.1459242418,2.2952565263\C,0.3880965413,9.54108 96312,2.2778523805\C,1.2368431776,10.1961931414,3.1431943979\C,2.03112 91212,9.5116962678,4.012209727\C,2.5499312915,7.8307171442,6.469366168 \C,2.1778208113,7.1114747915,7.591083686\C,1.6775956406,5.4929482226,9 .350878307\C,1.6064888088,6.8383245646,9.7367318706\C,1.2543902617,7.3 211856691,11.0859364069\C,1.110131155,6.4385605911,12.1670691183\C,0.7 763436823,6.908728789,13.4284779018\C,0.5798409307,8.2822384021,13.632 2560251\C,0.7240524609,9.1735303059,12.5586162615\C,1.0589651276,8.694 1285239,11.3013993551\C,0.2350437597,8.7708709029,14.9313254128\H,5.46 5329803,7.8595227426,0.4869583933\H,4.8828198706,5.0291007868,3.489485 0327\H,1.1380153882,6.3485092154,3.1544997091\H,-0.3261134435,10.05494 63755,1.6406470061\H,2.5779947435,8.904384778,6.6091113665\H,1.4873622 401,4.6181895477,9.9532384079\H,1.2658617696,5.3750505736,12.036609456 7\H,0.669614834,6.2202603635,14.2570512557\H,0.5729461482,10.23410017, 12.715409355\H,1.1709828792,9.3794308011,10.4719421079\H,4.6871935414, 8.5690344583,4.965324336\H,4.9734921139,6.9040311571,5.5172583379\\Ver sion=ES64L-G16RevA.03\HF=-1755.1117774\RMSD=8.646e-09\RMSF=6.058e-06\Z eroPoint=0.3008758\Thermal=0.3262478\Dipole=-0.000221,-3.0968735,1.998 2258\DipoleDeriv=0.1693683,0.1697331,-0.1802179,0.0717177,-0.1267886,- 0.2404425,0.0319947,-0.6755927,0.9490775,-0.7270511,-0.1733065,-1.0156 795,-0.548364,-0.1877061,-1.2270426,-0.6456193,-0.1037518,-1.3945709,- 0.6388943,-0.6725543,0.3011136,-0.3033108,-0.6902191,0.1587934,-0.2997 698,-0.6721941,0.2786478,-0.4222039,-0.1301248,0.2216184,-0.0228475,-0 .6571896,-0.3102671,0.14013,-0.2666955,-0.2617101,0.144488,0.0337114,0 .0092447,0.020581,0.2619879,0.0945883,-0.0032437,0.1066975,0.1536736,- 0.3921588,0.0498401,0.1281611,-0.0489309,-0.452098,0.0071626,0.3433574 ,-0.1265602,-0.7963304,-0.2419952,-0.0162253,0.0666442,0.2116963,-0.55 65898,-0.3686962,-0.1351899,0.0149844,-0.0165762,-0.3210998,0.1196077, 0.1589896,0.1136582,-0.1218247,-0.1272754,0.4221347,-0.3166002,-0.7770 537,-0.1940621,0.1247379,-0.0873576,0.0304981,-0.3279426,-0.8790478,0. 0676151,-0.6019696,0.2919873,-0.3689536,0.0164207,0.1407748,0.031917,- 0.3535131,-0.2008008,0.0877146,-0.0729075,-0.8628793,-0.0002608,0.0011 025,-0.0595913,0.1152649,0.4621875,-0.109043,0.0070019,-0.1516175,0.31 82389,0.1663285,-0.0738667,-0.2008059,-0.3090801,0.3555497,0.370181,-0 .3488932,0.3063765,0.6752648,0.6449613,-0.2447757,-0.2490528,0.0306555 ,0.0765502,0.1196559,-0.3894948,0.1223952,0.8341003,0.166566,0.3373974 ,-0.7496159,-0.1667696,0.7352629,0.0399105,0.1005198,0.3257226,-0.6464 268,0.0272068,-0.3436066,1.1130268,0.0354128,-0.0725058,0.1689392,0.11 17926,-0.3240859,0.7923094,-0.1906149,-0.0712241,-0.1221135,-0.0001536 ,0.0778805,-0.1499379,-0.0667652,-0.0134044,-0.5272143,0.6184663,0.403 0364,0.6028611,0.622166,0.2541357,1.3669454,0.7357998,0.2024686,1.4194 736,0.0342474,-0.0577109,0.0898131,-0.4876902,0.8921238,-2.0238535,0.0 968364,-0.2014682,0.2910065,-0.3031,-0.4697899,0.5954519,0.6275692,-2. 1486228,3.4632808,0.0982936,-0.4315944,0.5252834,0.6200226,1.3053008,- 1.17517,0.0494064,1.316047,-1.7180124,0.2043667,1.2371947,-1.5072415,- 0.1275404,0.0760719,-0.0621889,0.0069626,0.0866219,-0.470211,-0.328832 4,-0.205244,1.1839883,-0.0481427,-0.0231226,0.2234691,-0.1734322,0.712 8487,0.2401817,0.160224,0.1603468,-0.6228402,-0.1053961,-0.2920121,0.4 09147,0.0674482,0.4455511,-1.1684651,-0.1472944,1.1523712,-1.9913568,0 .1472965,-0.0421247,-0.1720411,-0.0783322,-0.8819836,2.8053392,-0.1641 491,0.1617271,0.8212729,-0.0010877,-0.0024492,-0.0759343,0.0087114,0.1 298033,0.0098937,-0.0031893,-0.003766,0.3183258,-0.1156657,-0.0543016, 0.0572062,-0.0146856,0.0889392,-0.1476379,0.0047919,0.1357393,-0.42458 11,-0.0875001,0.0225129,-0.0565992,-0.0170979,-0.0223379,0.0985455,-0. 0295912,-0.1577119,0.2113928,0.03702,0.0013079,0.1240952,0.0252039,0.1 92814,-0.3071083,0.0576107,-0.0842272,-0.3284001,-0.0796184,-0.0653382 ,-0.0158733,-0.0135653,0.0780029,0.0166017,-0.0326652,0.1938903,-0.046 1021,-0.1143205,0.0477086,0.0381109,0.0165995,-0.1967021,-0.071671,0.0 157118,-0.1673608,-0.2229231,0.1777975,-0.0331057,-0.2114277,-0.051556 8,0.1186739,0.3125243,-0.141969,0.1631136,0.895096,0.1517045,-0.004498 2,0.0081184,-0.0017736,0.0599841,0.0427001,0.0404857,0.0373188,0.02818 31,0.1730334,-0.0159526,-0.0005714,-0.0201613,0.0825177,0.0522869,0.00 6938,0.0410836,0.0573481,0.163165,0.0193324,-0.0069116,-0.0173706,0.00 16347,-0.0628302,-0.0371796,0.0198149,0.1207965,0.082628,-0.0000416,-0 .000421,0.0508508,0.0875571,0.075919,-0.1369316,0.0903596,-0.1362649,0 .1410786,-0.0118388,0.0006954,0.0444061,0.0108013,0.0745644,0.0240374, 0.0095071,0.0488389,0.1677808,-0.0306051,0.0432186,-0.012769,0.146524, -0.0246839,0.0266472,0.038324,0.1064175,0.1327346,0.0403485,-0.0017704 ,0.0312043,-0.0471112,-0.0652766,0.0168938,-0.0744326,0.1605979,0.1481 656,-0.0006094,0.0308263,-0.0014636,0.0472364,0.0628731,0.0260069,0.06 3924,-0.0173505,0.1449817,0.023083,0.0254179,0.025126,-0.0119802,-0.04 86703,0.0183905,-0.0135959,0.0545432,0.1420406,0.0019843,-0.0192535,-0 .0007479,0.0551692,0.1179088,0.0109031,0.0442271,0.1022232,0.100638,0. 0082232,0.0092902,-0.0188465,0.0253421,-0.0255617,0.0419107,0.0192475, 0.0129509,-0.0220536,0.0277238,0.0653023,0.0718934,0.0533684,0.0477396 ,0.0126689,0.0179462,-0.0712165\Polar=255.0871942,-47.0001022,447.1509 462,-9.3497402,-185.7043157,948.9774945\Quadrupole=28.885289,-53.4087, 24.5234111,-7.1164128,23.5714166,-27.4954464\PG=C01 [X(C21H13F2N5O1S1) ]\NImag=0\\0.05798460,-0.00711668,0.24006356,-0.06760137,0.04460733,0. 30331470,-0.00019900,-0.00010946,0.00082945,0.14147155,-0.00036555,0.0 0013309,0.00120974,0.08593936,0.13697384,-0.00025065,-0.00011265,0.001 08738,0.13047363,0.09115544,0.16402210,0.00027339,-0.00044127,-0.00149 042,-0.00375186,-0.00204654,-0.00135096,0.14994544,0.00014712,0.000117 50,-0.00076475,-0.00156261,-0.00081087,-0.00140799,0.08075714,0.131637 19,0.00053170,0.00027623,-0.00188226,-0.00071501,-0.00044648,-0.001610 53,0.10976968,0.06049842,0.11798633,-0.00226912,0.00037198,-0.00029184 ,-0.00017618,0.00010898,0.00009847,0.00091767,0.00006813,0.00016142,0. 59572930,-0.00001904,-0.00156104,0.00214342,0.00061686,0.00070931,0.00 074106,0.00053837,0.00053939,0.00060259,0.10500392,0.34608980,0.001914 86,0.00006564,-0.00455810,0.00008082,0.00074642,0.00033010,-0.00048958 ,-0.00030917,-0.00033381,0.06868125,0.03685851,0.07757885,0.00017372,- 0.00021630,-0.00078836,-0.00005386,-0.00022812,-0.00012999,-0.00002592 ,-0.00007230,0.00000435,-0.48717796,-0.09813016,-0.06014791,0.48960483 ,0.00038883,0.00098147,-0.00035757,-0.00047056,-0.00019585,-0.00043521 ,0.00033555,0.00027674,0.00019301,-0.04999024,-0.05544899,-0.00888995, 0.09495589,0.07172263,-0.00154552,0.00060351,-0.00287021,0.00005751,-0 .00045746,-0.00000190,-0.00002106,-0.00011635,0.00012316,-0.05930191,- 0.01578046,-0.00567809,0.06238349,0.01342726,0.01539008,0.00001497,0.0 0005581,-0.00012375,-0.00003404,0.00000656,-0.00001998,-0.00005177,0.0 0013969,0.00006879,-0.00053927,0.00004666,0.00036121,-0.00000109,-0.00 004668,0.00004349,0.13082303,-0.00001932,0.00008689,0.00004819,0.00005 786,-0.00002784,-0.00002277,0.00072885,0.00042753,0.00054463,0.0001594 6,0.00059048,-0.00016467,-0.00000869,0.00006732,0.00005579,-0.02253599 ,0.47575925,-0.00007242,-0.00034354,0.00022512,0.00050255,0.00064052,0 .00071841,0.00007508,-0.00039606,-0.00028818,0.00059728,0.00103027,0.0 0066769,0.00005041,-0.00000512,-0.00028537,-0.11124942,0.00620269,0.55 533272,0.00000182,0.00003925,-0.00017210,-0.00011733,-0.00005886,-0.00 007297,-0.00011800,-0.00020371,-0.00025051,-0.00010496,0.00009418,0.00 023446,0.00000274,0.00013038,0.00000677,0.02999317,0.02591462,0.005489 94,0.12908425,-0.00007419,-0.00023710,0.00022093,0.00036538,0.00036737 ,0.00042712,0.00040099,-0.00000008,0.00005147,0.00018135,0.00082947,0. 00040860,0.00000604,0.00000308,-0.00007101,0.00441159,-0.07991835,0.00 679824,-0.04220841,0.51629179,0.00000702,0.00019844,-0.00008944,-0.000 10642,-0.00017011,-0.00021053,0.00070008,0.00042440,0.00034272,0.00062 028,-0.00012170,-0.00059837,0.00010220,0.00001033,0.00000217,0.0099150 2,-0.08356220,0.00975778,-0.10071876,0.07965754,0.49641101,-0.00003618 ,0.00025689,-0.00021714,-0.00028529,-0.00047250,-0.00048665,0.00076872 ,0.00028960,0.00054911,0.00181784,0.00138477,0.00042526,0.00034935,0.0 0020581,-0.00029204,0.01434373,0.00245885,0.03032348,-0.06863611,-0.00 123574,0.01748088,0.18409363,0.00002736,-0.00008636,0.00003829,0.00004 092,0.00019277,0.00015776,0.00024979,-0.00042055,0.00000417,-0.0001061 4,0.00043066,0.00042171,-0.00005248,0.00002713,0.00011298,0.02214542,- 0.01125652,-0.08292780,-0.01606167,-0.17727210,0.09007384,-0.04823778, 0.61988552,-0.00010727,-0.00047121,0.00022465,0.00051346,0.00070554,0. 00073675,-0.00020618,-0.00009234,-0.00046327,-0.00205352,-0.00141234,0 .00058969,-0.00040568,-0.00011190,0.00050144,0.02663408,0.00338426,-0. 08601832,0.01954957,0.03026728,-0.14874839,-0.15571342,0.08270662,0.73 248361,0.01103894,0.00794801,0.01117889,-0.00005673,-0.00012835,-0.000 12032,-0.00012951,0.00009610,0.00018700,0.00066720,0.00051295,0.000341 51,-0.00023418,0.00021112,0.00018279,0.00001441,0.00008947,-0.00024843 ,0.00009918,-0.00019517,0.00022674,0.00049118,-0.00010657,-0.00045296, 0.12217225,-0.00114645,-0.05598112,0.00068739,-0.00045419,-0.00086492, -0.00063887,0.00127776,0.00068691,0.00123501,0.00052864,0.00015762,-0. 00054410,0.00007010,-0.00001507,0.00004087,0.00002193,-0.00006080,0.00 009116,0.00008248,0.00004037,-0.00009024,-0.00023860,0.00007307,0.0001 4774,0.01074083,0.43419885,0.01063255,-0.04186035,-0.02664782,0.000681 70,0.00082047,0.00089642,-0.00006656,-0.00062662,-0.00157818,-0.000543 64,0.00149082,-0.00219285,0.00030181,-0.00051064,0.00133176,0.00000533 ,0.00005485,0.00003884,-0.00011625,0.00019706,-0.00027192,0.00050422,0 .00010809,0.00006761,-0.12552398,-0.02500618,0.55473501,-0.00000753,0. 00000290,0.00005965,0.00005449,0.00007300,0.00006913,-0.00004999,-0.00 003788,-0.00005397,-0.00002160,0.00002929,0.00001021,-0.00000573,-0.00 001356,-0.00000593,-0.00000547,0.00000257,0.00002101,-0.00000624,0.000 01537,-0.00000443,-0.00000878,0.00000336,0.00002160,-0.00000788,0.0001 5096,-0.00013929,0.08991816,0.00003289,-0.00002242,-0.00008962,-0.0000 6437,-0.00009135,-0.00008641,0.00008834,0.00006618,0.00008956,0.000038 14,-0.00002761,-0.00001557,0.00000389,0.00001548,0.00000971,0.00000917 ,0.00000026,-0.00002765,0.00001141,-0.00001760,0.00000791,0.00001504,- 0.00000497,-0.00002797,-0.00000560,-0.00022014,0.00012044,-0.09857155, 0.15762491,0.00009267,-0.00002696,-0.00023039,-0.00017801,-0.00024809, -0.00023499,0.00021101,0.00014957,0.00020965,0.00009499,-0.00009353,-0 .00004325,0.00001157,0.00004693,0.00002462,0.00002628,-0.00000666,-0.0 0007830,0.00003108,-0.00005836,0.00002158,0.00004319,-0.00001434,-0.00 008294,-0.00005848,-0.00056733,0.00044611,-0.26317313,0.37219910,1.011 42714,0.00000433,0.00003986,0.00002070,-0.00001069,-0.00001635,0.00001 821,0.00007242,0.00008568,0.00007307,0.00017237,-0.00004284,-0.0002288 9,0.00001535,0.00000115,-0.00000154,-0.08164095,0.00470597,0.00633807, -0.09512274,0.03182276,0.05710979,0.00485877,-0.00501405,0.03473173,0. 00003137,-0.00002748,-0.00001452,0.00000015,-0.00000042,-0.00000085,0. 19748938,-0.00001842,-0.00017887,0.00000677,0.00008166,0.00015948,0.00 017731,-0.00025046,-0.00034540,-0.00036756,-0.00028694,0.00042393,0.00 065466,0.00001467,0.00012969,-0.00001843,0.00441735,-0.26589636,0.0253 7761,0.03881431,-0.18616435,-0.13582869,0.00319077,-0.01341285,-0.0141 7396,-0.00018443,0.00010186,0.00006095,0.00000304,-0.00000682,-0.00001 411,0.00042953,0.61059275,-0.00000155,-0.00011167,0.00000587,-0.000011 91,0.00014389,0.00010267,-0.00048579,-0.00039241,-0.00043103,0.0000674 8,-0.00001916,0.00016596,-0.00000465,-0.00002141,-0.00007377,0.0067632 8,0.02321903,-0.11029235,0.05605279,-0.10723647,-0.28368718,0.03096394 ,0.02769810,-0.12431559,-0.00009449,0.00010663,-0.00011419,-0.00000268 ,0.00000253,0.00000646,-0.16499400,-0.09971670,0.85266922,-0.00002272, -0.00003273,0.00013502,0.00014927,0.00010775,0.00016018,-0.00002527,-0 .00016054,-0.00011225,-0.00064042,0.00064283,0.00086772,-0.00005866,0. 00004091,-0.00010178,-0.09411188,-0.00474545,0.06922200,0.01615744,0.0 0931664,0.00754464,-0.07231046,0.02518633,0.01856651,0.00002640,-0.000 03825,-0.00001429,0.00000695,-0.00000976,-0.00002719,0.01007166,-0.023 87075,0.01018060,0.17616597,0.00004358,0.00043326,-0.00028723,-0.00044 684,-0.00054475,-0.00063709,0.00003934,0.00053299,0.00034472,0.0000780 5,-0.00151837,-0.00006392,0.00017104,-0.00016247,-0.00002709,-0.003561 86,-0.10987954,0.02207692,-0.00492243,-0.09818347,0.04415447,0.0283683 6,-0.27948080,-0.06156055,0.00036288,-0.00013656,-0.00030176,-0.000018 58,0.00002338,0.00007243,-0.00736340,-0.03228279,0.03935762,0.00663778 ,0.79429574,0.00004429,0.00032065,-0.00026921,-0.00042046,-0.00055950, -0.00064808,0.00034488,0.00032362,0.00045670,0.00031141,-0.00021354,-0 .00043259,0.00001376,0.00021869,0.00030261,0.06828030,0.02679542,-0.36 402284,0.01074526,-0.00892166,-0.02607617,0.01890774,-0.05562272,-0.12 563282,0.00020891,-0.00005374,-0.00010730,-0.00001911,0.00002532,0.000 07184,0.00656032,0.10965536,-0.03938865,-0.12658343,-0.17266366,0.7017 1461,-0.00010265,-0.00128335,0.00061252,0.00055610,0.00094958,0.000829 26,-0.00360513,0.00134579,-0.00159287,-0.01678527,-0.01375842,0.000803 55,0.00023172,-0.00060339,0.00114303,0.00633486,0.00080581,-0.00145204 ,-0.00930037,-0.00263104,0.00281501,-0.06237734,0.00662069,0.02525195, -0.00119927,0.00050045,0.00185506,0.00002172,-0.00003610,-0.00010393,0 .00439666,-0.00080047,0.00007749,-0.00720799,0.00489136,0.00321564,0.4 2205907,-0.00010236,-0.00047487,-0.00020160,0.00004877,0.00034978,0.00 049276,-0.00116040,-0.00120276,-0.00224366,-0.04727361,-0.02540301,0.0 0308619,-0.00234253,-0.00720295,0.00201714,0.00254465,-0.00688293,-0.0 0325609,-0.00501736,0.01533556,0.02148993,0.01181638,-0.12057329,-0.03 461806,-0.00063634,0.00012931,0.00009177,0.00000070,-0.00000349,-0.000 00639,-0.00224488,-0.00476637,0.00731733,0.00460173,0.00625182,-0.0278 0212,-0.00421626,0.65609701,0.00041764,0.00069551,-0.00024200,-0.00046 013,-0.00043359,-0.00091120,-0.00093289,0.00117154,0.00117133,-0.00266 950,-0.00084467,0.00098416,-0.00076387,-0.00114238,0.00020643,-0.00151 232,-0.00226979,0.01025311,0.00378300,-0.00121968,-0.03313663,0.034487 80,-0.02127946,-0.19617917,-0.00065539,0.00029872,-0.00287224,-0.00003 186,0.00004100,0.00011235,-0.00013474,0.00749604,0.00069604,0.00223516 ,-0.01400455,-0.01515928,0.05373101,-0.03396742,0.51229899,-0.00054570 ,-0.00129514,0.00178728,-0.00054994,-0.00088506,-0.00177986,-0.0022339 9,0.00154552,0.00480125,-0.09290110,0.00751398,-0.00364072,-0.00451900 ,-0.04259272,-0.00327352,0.00021403,-0.00208897,0.00069652,-0.00112056 ,0.00046414,-0.00356202,-0.01093568,0.00614734,0.02318448,0.00758569,- 0.00217643,0.00756336,0.00006478,-0.00009055,-0.00022936,-0.00024692,0 .00177756,0.00059621,-0.00067280,-0.00251667,-0.00231231,-0.11758718,0 .00502625,0.00414615,0.39696373,-0.00110535,-0.00151988,0.00326129,-0. 00183401,-0.00128318,-0.00273360,0.00133893,0.00352449,0.00144134,-0.0 3156207,-0.18841135,-0.01993124,-0.00091666,-0.01265671,0.00000766,-0. 00096063,0.00011330,-0.00234604,-0.00016012,-0.00146795,0.00207984,0.0 1018687,-0.00018120,-0.00473698,-0.00193250,-0.00240324,-0.00080578,-0 .00001935,0.00001713,0.00007091,0.00061707,-0.00149667,-0.00075305,0.0 0119832,0.00246632,0.00009451,-0.01684603,-0.06798217,0.00373378,0.018 17594,0.45152942,0.00050269,-0.00378762,0.00105230,-0.00092144,0.00052 800,0.00070058,0.00117706,-0.00194998,-0.00463736,-0.00939724,-0.01390 539,-0.05930576,0.00128838,-0.00448552,-0.00526773,-0.00007305,0.00254 690,-0.00421971,0.00209359,-0.00197033,0.00281875,0.03486031,-0.002111 47,-0.02134457,-0.00271830,0.00167360,0.01468863,0.00007098,-0.0000977 1,-0.00025391,0.00021796,-0.00332722,-0.00290116,0.00121630,0.00421366 ,0.00368519,-0.00522722,-0.00536311,-0.05703511,-0.01852059,0.05199643 ,0.41524130,0.00016571,0.00159931,-0.00201745,0.00403103,0.00024377,-0 .00320887,-0.00923182,-0.03694583,-0.00965188,0.00285589,0.00004243,-0 .00086126,0.00123149,-0.00158080,0.00270150,0.00006218,0.00072107,-0.0 0119600,-0.00083957,-0.00018724,0.00120418,0.00264765,-0.00064540,-0.0 0313263,0.00083504,0.00071270,-0.00529596,-0.00010076,0.00013815,0.000 35396,-0.00003107,-0.00108770,-0.00069399,0.00024704,0.00119618,0.0012 2500,-0.02750880,0.01565953,-0.02143759,-0.07480329,0.00910072,-0.0100 4908,0.34295931,0.00037004,-0.00296217,-0.00072623,0.00163584,-0.00426 932,0.00694976,-0.00935238,-0.03069784,-0.01387010,0.01523903,-0.03807 937,0.02124884,0.00206474,0.00036689,0.00037113,0.00004143,0.00030413, -0.00008157,0.00029407,0.00037610,-0.00025070,0.00016061,-0.00056382,0 .00069659,-0.00067944,0.00126501,0.00561437,0.00000113,0.00000107,0.00 000256,0.00005773,-0.00006249,-0.00017054,-0.00019109,-0.00017981,0.00 027506,0.00298024,-0.00048160,-0.00021622,0.00254426,-0.07565031,-0.02 037073,0.06579203,0.60137986,-0.00082443,-0.00026822,-0.00159918,-0.00 367338,0.00059555,0.00235201,-0.01156527,-0.02896502,0.00127369,0.0019 8446,0.00226046,0.00076086,0.00062264,-0.00011339,0.00185795,-0.000135 34,-0.00006596,-0.00053439,0.00028688,-0.00038711,0.00038801,0.0018490 1,-0.00079573,-0.00058739,0.00208650,0.00103406,-0.00148668,-0.0000673 2,0.00009377,0.00023916,0.00006403,-0.00016499,-0.00003407,0.00013391, 0.00052598,0.00057260,-0.00576563,0.00356339,0.00074674,-0.03753548,0. 00908177,-0.05466553,0.19969567,0.04580001,0.34419607,0.00017651,0.000 74180,0.00035738,-0.01844209,0.00690209,-0.02961951,0.00115251,0.00127 895,-0.00608924,-0.00190901,-0.00234001,-0.00239277,-0.00042398,0.0002 2098,0.00066972,-0.00003374,0.00010071,-0.00011892,0.00000612,0.000048 47,-0.00008946,-0.00049705,-0.00007576,0.00001672,0.00029401,-0.000282 79,-0.00178989,0.00000714,-0.00000585,-0.00001674,0.00008798,-0.000049 80,-0.00012380,-0.00000406,0.00007043,0.00008573,-0.00090188,-0.000503 91,0.00018074,-0.00327245,-0.00369758,-0.01863678,-0.14852590,-0.04146 760,-0.09307588,0.34988661,-0.00006395,0.00087895,0.00032466,-0.018143 42,0.01178755,-0.02154582,-0.00063375,-0.00480104,0.00044392,-0.000345 12,-0.00084571,0.00008648,0.00116580,-0.00000858,0.00301688,0.00000956 ,-0.00009265,-0.00014246,0.00004969,-0.00029293,0.00013121,-0.00003716 ,0.00034440,0.00007685,-0.00003379,-0.00061677,-0.00101230,0.00001212, -0.00001616,-0.00004147,0.00002236,0.00007041,0.00005883,-0.00015412,0 .00019837,0.00008865,0.00138065,-0.00110288,0.00160293,0.00977061,0.01 213323,0.01081645,-0.07840193,-0.16481458,-0.08050757,0.00498584,0.737 72185,-0.00004850,-0.00021583,0.00046369,-0.02742568,0.00640777,-0.027 71137,-0.00386163,0.00342660,0.00069505,-0.00336057,-0.00316875,-0.002 91787,-0.00001975,-0.00008536,0.00105918,0.00000495,-0.00008341,0.0000 8497,0.00034375,-0.00007372,-0.00002876,-0.00005326,0.00022118,0.00042 754,0.00003747,-0.00020892,0.00070530,0.00002872,-0.00003807,-0.000102 46,0.00011605,0.00007392,0.00021197,-0.00020518,0.00002422,-0.00015262 ,0.00114368,-0.00117220,-0.00003931,-0.01053649,0.00064477,-0.02045555 ,-0.10218559,-0.04674456,-0.15825921,0.26732430,-0.00553545,0.42305234 ,-0.00028099,-0.00043699,-0.00033841,-0.12183108,-0.05852162,-0.088941 25,0.00265192,0.00140063,0.00302718,0.00230370,-0.00016595,0.00170206, -0.00085903,0.00147310,-0.00157741,-0.00001276,-0.00030542,-0.00007232 ,0.00026409,-0.00030617,0.00003852,0.00022065,0.00013247,-0.00007615,- 0.00014564,0.00017889,0.00142299,-0.00001493,0.00001102,0.00004039,-0. 00008202,0.00025542,0.00038550,-0.00017922,0.00005805,0.00014615,0.000 76721,0.00113104,-0.00019160,-0.00292944,-0.00303813,0.00156635,-0.029 28144,-0.01216441,-0.03641946,-0.13905461,0.08697467,-0.09486692,0.354 67963,0.00076749,0.00047238,-0.00127527,-0.05605883,-0.12067024,-0.060 02492,-0.00116638,-0.00019391,-0.00575808,-0.00002782,-0.00082727,0.00 050981,0.00080979,-0.00017310,-0.00006768,0.00000125,0.00014221,-0.000 87461,0.00003297,-0.00039054,0.00016222,0.00029591,-0.00023524,-0.0008 1287,0.00043742,0.00083910,-0.00247505,-0.00008595,0.00010844,0.000293 49,0.00007505,-0.00023312,-0.00043398,-0.00013242,0.00070709,0.0007530 7,-0.00167484,-0.00180556,0.00166616,0.00655455,-0.00021364,-0.0066412 2,0.01521939,0.05718542,0.02252784,0.03949853,-0.18371493,0.05804013,- 0.02249060,0.64500501,0.00036087,0.00071558,-0.00093942,-0.08957211,-0 .06114054,-0.13498997,0.00112394,-0.00002615,0.00185091,0.00074369,-0. 00045731,0.00146853,0.00007277,0.00080978,-0.00091916,0.00007384,0.000 03115,-0.00060576,0.00006165,-0.00043693,0.00028707,0.00063602,-0.0000 6005,-0.00070989,0.00033378,0.00036234,-0.00214701,-0.00006794,0.00008 379,0.00023104,-0.00010884,-0.00011357,0.00001037,-0.00024887,0.000635 55,0.00058996,-0.00175011,0.00032828,-0.00073906,-0.00057816,-0.001835 17,0.00214793,-0.03062492,-0.02520041,-0.03242459,-0.09528154,0.107496 61,-0.17725657,0.24359026,-0.04189861,0.41308832,-0.00011175,-0.000495 61,-0.00007131,-0.00448546,-0.03613861,-0.01082704,0.00498206,0.002906 14,-0.00112993,0.00032794,0.00019630,-0.00068051,-0.00030236,-0.000052 89,0.00028667,-0.00001876,-0.00013949,0.00015286,0.00003068,0.00000101 ,-0.00004646,0.00005227,0.00003039,0.00004227,-0.00018527,0.00019195,0 .00083064,0.00000184,-0.00000184,-0.00000188,0.00000274,0.00012057,0.0 0022364,0.00006979,-0.00021472,-0.00018466,0.00060143,0.00096900,-0.00 111056,-0.00404196,-0.00103692,0.00352211,-0.00386210,-0.00937715,-0.0 0941618,0.01796178,0.01296043,0.00806002,-0.08421102,0.05312381,-0.021 53253,0.42048822,-0.00097371,0.00016294,0.00256046,-0.01016750,-0.0266 7423,-0.01054255,0.00072067,-0.00149554,0.00869866,0.00150384,0.000516 88,0.00332140,-0.00098797,0.00098490,-0.00193633,-0.00004645,-0.000515 95,0.00098036,0.00014166,0.00014304,-0.00019379,-0.00079253,0.00059814 ,0.00116917,-0.00039223,-0.00213256,0.00278540,0.00015350,-0.00020969, -0.00053602,-0.00013508,0.00065284,0.00059716,-0.00001269,-0.00082742, -0.00069840,0.00246349,0.00115937,-0.00044369,-0.00536315,-0.00286579, -0.00287819,-0.01563528,-0.04375879,-0.01916126,0.04306634,-0.03230314 ,0.04600395,-0.00747668,-0.29360888,-0.00150098,-0.03621798,0.59492624 ,-0.00003666,-0.00008950,-0.00052724,-0.00989620,-0.03596347,-0.002822 75,-0.00383072,0.00223534,0.00271293,-0.00028248,0.00041522,-0.0013028 2,-0.00017556,-0.00013768,0.00058699,-0.00002518,0.00009256,0.00002959 ,-0.00006658,0.00005989,0.00003817,0.00034726,-0.00024825,-0.00020837, 0.00010502,0.00041357,-0.00060796,-0.00002659,0.00003566,0.00008947,-0 .00004652,-0.00003873,-0.00009207,0.00009198,-0.00000815,0.00003683,-0 .00019810,0.00020169,-0.00072824,-0.00049899,-0.00079686,0.00156726,-0 .00644578,-0.01753885,-0.00720911,0.00830450,0.01598007,0.01639790,-0. 02107525,0.04776792,-0.08198035,0.29815546,-0.01415053,0.41381877,-0.0 0006673,-0.00051584,-0.00119430,0.00435157,0.00445757,-0.00153439,-0.0 4061413,0.00174947,-0.03876199,-0.00072636,-0.00001214,-0.00093170,0.0 0047665,-0.00037855,0.00035605,-0.00004309,0.00034087,-0.00024087,0.00 006637,0.00009596,0.00019203,0.00053376,0.00003123,-0.00044569,-0.0000 1108,0.00097376,0.00047603,-0.00004746,0.00007392,0.00018119,0.0000071 9,-0.00031303,-0.00026000,0.00003955,0.00030050,0.00029848,-0.00147466 ,-0.00057646,0.00064834,0.00168594,0.00121897,-0.00020963,0.01513179,0 .04394812,0.00226458,-0.02579834,0.00377755,-0.02790003,0.01175506,-0. 05953036,0.00920318,-0.16573462,-0.06139225,-0.13004108,0.34944062,0.0 0111570,-0.00056972,-0.00522907,0.00101079,-0.00245855,0.00014973,-0.0 0496459,0.01846713,-0.01323087,0.00004812,-0.00123217,-0.00456132,0.00 084715,-0.00054639,0.00268737,0.00014914,0.00100571,-0.00166109,-0.000 51177,-0.00018416,0.00044573,0.00194078,-0.00124794,-0.00185205,0.0004 6157,0.00418434,-0.00453744,-0.00028117,0.00038922,0.00098125,0.000259 30,-0.00128912,-0.00093091,-0.00004081,0.00144354,0.00125563,-0.003929 07,0.00047207,-0.00198127,0.00084144,-0.00248453,0.01771580,0.00527695 ,-0.01674586,0.00417467,0.00624297,0.00226282,0.00453566,-0.01946689,- 0.02534672,-0.02368854,-0.08015855,-0.12011242,-0.08639732,0.00595711, 0.28475393,0.00050905,-0.00030184,-0.00116448,-0.00213458,0.00309895,0 .00263668,-0.03619496,0.00028276,-0.03299558,-0.00054857,0.00010970,-0 .00167115,0.00038734,-0.00048572,0.00066464,0.00001515,0.00011692,-0.0 0022304,0.00024357,-0.00010436,0.00005051,0.00007556,0.00030152,-0.000 64911,0.00017487,0.00107810,-0.00059237,-0.00006025,0.00008628,0.00021 365,0.00009287,-0.00016377,-0.00011170,0.00002390,0.00005982,0.0001216 5,-0.00172212,-0.00035638,0.00022611,0.00070453,0.00193435,0.00302682, 0.00494264,0.05778390,0.01520809,-0.03059720,0.00381596,-0.03445526,0. 00427108,-0.06668943,0.01616219,-0.12302538,-0.06853108,-0.17459070,0. 30242428,-0.00741664,0.38629636,-0.00027920,0.00056311,0.00354663,0.00 105369,-0.00106941,0.00031161,-0.10283435,-0.05019768,-0.05919225,-0.0 0157188,0.00292130,-0.00092255,-0.00044808,-0.00014256,-0.00066951,0.0 0005920,-0.00103199,0.00034019,-0.00042894,-0.00017542,-0.00067184,-0. 00163848,0.00038528,0.00066176,0.00003710,-0.00261133,0.00099663,0.000 12871,-0.00020199,-0.00048777,-0.00008934,0.00050314,0.00082891,0.0000 3751,-0.00048917,-0.00072046,0.00408075,0.00238424,0.00108919,0.003064 60,0.01514631,-0.00761449,-0.07538681,-0.03253263,-0.01105329,0.012843 94,-0.02001777,0.01148662,-0.00651460,0.01691961,-0.00981905,-0.027320 35,-0.00889991,-0.02225810,-0.13785105,0.08530358,-0.10618833,0.337238 93,-0.00079952,0.00003172,0.00334795,-0.00068322,0.00173934,-0.0022122 3,-0.06524563,-0.10771000,-0.04145014,0.00022520,0.00070367,0.00308779 ,-0.00016777,-0.00016594,-0.00180418,-0.00010822,-0.00101845,0.0012890 9,0.00030312,0.00015782,-0.00084983,-0.00138185,0.00047543,0.00084698, -0.00029091,-0.00255536,0.00297824,0.00016106,-0.00023348,-0.00058134, -0.00030487,0.00089325,0.00094324,0.00043027,-0.00132521,-0.00126076,0 .00228262,0.00255465,-0.00030790,-0.00354173,-0.01487388,0.00466734,0. 02748677,-0.28656029,0.04036665,-0.04954010,-0.03004134,-0.05303692,0. 01481708,-0.05037659,0.03077042,0.00684710,0.04266848,0.01034872,0.069 44853,-0.14409963,0.08516255,-0.00835296,0.58460041,-0.00078098,0.0001 1972,0.00373122,-0.00186552,-0.00344100,-0.00088083,-0.05782320,-0.038 36054,-0.08394095,-0.00203161,0.00310351,0.00093672,-0.00079759,-0.000 08452,-0.00142273,-0.00008799,-0.00100809,0.00075972,0.00046549,-0.000 15460,-0.00086032,-0.00118639,0.00021464,0.00149265,-0.00049795,-0.002 85026,0.00307123,0.00015357,-0.00022903,-0.00056768,-0.00018134,0.0007 6314,0.00082925,0.00005104,-0.00066394,-0.00088954,0.00417434,0.002381 77,0.00011447,-0.00478369,0.01605601,-0.00606852,-0.01572055,-0.006174 64,-0.07886250,0.01513441,-0.01787112,0.02057557,-0.00817842,0.0293514 0,-0.01338073,-0.02722540,-0.01756825,-0.03114099,-0.10651384,0.101720 71,-0.17089158,0.21862690,-0.06900021,0.36654074,-0.00008422,-0.005132 10,-0.00126550,-0.00053141,0.00044032,0.00021210,0.00095500,-0.0010620 2,-0.00072102,0.00368389,-0.00485972,-0.00393505,0.00065619,-0.0004888 8,-0.00161615,-0.00003183,-0.00037246,0.00122544,-0.00026376,0.0006819 3,-0.00053283,-0.00593617,0.00014330,0.00311118,-0.00934830,-0.0027915 8,0.02325734,0.00001653,-0.00001912,-0.00006570,-0.00006765,0.00071561 ,0.00068036,0.00011709,-0.00121396,-0.00089776,-0.00975172,0.00667656, 0.02871423,-0.07410081,0.01516139,0.03486978,0.00384539,-0.01212217,-0 .00449456,-0.00307422,0.00282843,-0.00367009,0.00304759,-0.00315290,-0 .00018136,0.00145861,0.00109524,-0.00032818,0.00053969,0.00347680,-0.0 0030009,-0.00281874,0.00271822,-0.00049217,0.18949394,-0.00841304,-0.0 2592871,0.02328573,-0.00011896,-0.00065773,-0.00100295,-0.00188423,-0. 00023514,0.00191029,0.00532514,-0.04344061,-0.03911584,0.00196202,0.00 009136,-0.00178878,-0.00006719,-0.00044738,0.00120189,0.00001110,0.000 57136,-0.00099694,-0.00343844,0.00166005,0.00268899,-0.00095271,0.0147 2763,0.01063987,0.00008345,-0.00011569,-0.00029885,-0.00020696,0.00080 575,0.00071771,0.00004710,-0.00159815,-0.00079915,0.00639554,0.0043830 8,0.00266850,-0.00295880,-0.09668093,-0.03300056,-0.00187436,0.0075765 3,0.00464977,0.00385294,-0.00105819,0.00126456,-0.00188679,0.00310558, 0.00183746,-0.00222850,-0.00203796,0.00125139,0.00064876,-0.00143937,- 0.00062918,0.00274572,-0.00140528,0.00296722,0.04259179,0.64956105,-0. 00100542,0.01983036,0.00475132,0.00092397,0.00001002,0.00082303,0.0016 0197,0.00175536,-0.00514781,0.00122643,-0.00895047,-0.00307548,-0.0004 6156,-0.00021984,0.00118807,-0.00030010,-0.00062964,0.00180366,-0.0002 4041,0.00114860,-0.00124073,0.00010326,0.00135921,0.00371560,0.0277531 4,0.01162768,-0.09266707,-0.00013704,0.00018126,0.00049709,-0.00025492 ,0.00114845,0.00048280,0.00026947,-0.00239734,-0.00177986,0.02056239,0 .00037154,-0.02058794,0.04591777,-0.05149571,-0.16926159,-0.01323097,0 .01883865,-0.03550787,-0.00369503,-0.00383666,0.00148739,0.00154055,-0 .00332657,-0.00327389,0.00202328,0.00129124,0.00013430,0.00227128,-0.0 0203931,0.00067162,-0.00035623,0.00275690,0.00241534,-0.14284203,-0.03 126488,0.57962705,-0.03702424,0.00536515,0.00087713,0.00027175,-0.0001 9220,0.00023410,0.00102151,-0.00033388,-0.00072239,-0.00169964,0.00105 174,-0.00189081,-0.00006104,-0.00035030,-0.00029014,-0.00002257,0.0000 9008,0.00001959,-0.00007660,0.00004565,-0.00000667,-0.00029016,-0.0001 2974,-0.00005656,-0.07133506,0.02056870,0.03467236,-0.00004567,0.00006 116,0.00019149,0.00001456,-0.00008465,-0.00001566,0.00004699,0.0000382 0,0.00003130,0.00016490,0.00005130,0.00049054,0.00713056,-0.00770147,0 .01295857,-0.00347831,0.00679117,0.00004744,-0.00228673,-0.00197197,0. 00064847,0.00138681,-0.00157054,-0.00174933,0.00127528,0.00031834,0.00 012984,0.00067057,0.00076912,-0.00009002,-0.00078754,0.00025649,-0.000 03612,-0.06779646,-0.03845661,0.05955620,0.16171725,-0.00271187,-0.086 63131,0.01040607,-0.00017013,-0.00066707,-0.00035956,0.00160421,-0.000 18702,0.00175866,-0.00150347,-0.00230978,0.00280447,0.00011658,0.00072 482,-0.00197920,0.00000498,-0.00010707,-0.00003368,0.00000633,-0.00012 872,0.00004053,0.00099438,0.00009698,-0.00034734,0.03297711,-0.1309505 7,-0.12425152,0.00001512,-0.00002298,-0.00003840,-0.00001825,0.0000222 0,-0.00011048,-0.00004779,0.00010771,-0.00006926,0.00114580,-0.0003247 1,-0.00280732,0.00695619,0.01255939,0.00076057,-0.00104746,0.00345276, -0.00004944,-0.00169416,-0.00098332,-0.00008805,0.00070377,-0.00027713 ,-0.00051643,0.00061388,-0.00114738,0.00028147,0.00158823,0.00253191,0 .00090863,-0.00320277,-0.00155177,-0.00211100,-0.04234163,-0.17063756, 0.10264515,0.03186958,0.41591214,-0.00008157,-0.02062444,-0.04066197,- 0.00035576,0.00011576,-0.00039573,-0.00096142,-0.00013849,0.00149859,0 .00032486,0.00320703,0.00226173,-0.00043596,-0.00041388,-0.00106397,0. 00006261,0.00035195,-0.00082947,0.00014856,-0.00047799,0.00087286,0.00 080662,-0.00068898,-0.00093411,0.03822406,-0.08082822,-0.21168192,0.00 019031,-0.00022143,-0.00067166,0.00010640,-0.00063743,-0.00022768,0.00 004219,0.00113811,0.00087531,-0.00634462,-0.00126219,0.00199292,0.0045 9438,0.01299038,-0.03777191,0.00631739,-0.00929683,-0.00049671,0.00225 610,0.00236268,-0.00070469,-0.00185423,0.00178603,0.00205346,-0.001213 07,-0.00057976,0.00009313,-0.00167619,0.00021710,-0.00059747,0.0009849 0,-0.00100064,-0.00085834,0.06537561,0.10813205,-0.22455152,-0.1504646 7,-0.06521661,0.64009941,-0.04293103,0.00155194,0.04233725,0.00046618, 0.00080296,0.00062925,-0.00074618,-0.00044849,-0.00084851,0.00159063,0 .00103237,-0.00149069,0.00014795,-0.00050419,0.00150727,-0.00001104,0. 00006922,0.00005560,-0.00008703,0.00013272,-0.00006225,-0.00005169,-0. 00004822,0.00014203,0.01506444,-0.00238740,0.00109527,-0.00003915,0.00 002066,0.00005404,-0.00000102,-0.00000195,-0.00001948,0.00002181,-0.00 011933,-0.00001840,0.00027720,0.00021820,-0.00018137,-0.00006877,-0.00 110000,0.00079368,-0.00102431,0.00003805,-0.00055892,-0.00003252,0.000 20767,0.00029737,0.00013690,-0.00112006,-0.00061792,0.00009365,0.00195 788,-0.00026075,-0.00060529,-0.00314483,-0.00090346,0.00152429,0.00191 297,0.00196927,0.00091182,0.00179032,-0.00187223,0.00023923,-0.0121743 4,0.01032961,0.12157486,0.00432089,-0.05691255,-0.02051446,-0.00085360 ,-0.00118774,-0.00111639,0.00105329,0.00079980,0.00172621,0.00065484,- 0.00010752,0.00073685,-0.00000889,0.00014267,-0.00035717,0.00008745,-0 .00003262,-0.00031024,0.00018058,-0.00030527,0.00020791,0.00028482,-0. 00007865,-0.00040170,-0.02051924,-0.07559365,0.07049124,0.00002311,-0. 00001935,-0.00007299,0.00000447,-0.00009664,-0.00000689,-0.00008577,0. 00042032,0.00028611,-0.00118126,-0.00024980,0.00058671,-0.00193540,0.0 0258907,-0.00539889,0.00318522,-0.00157871,0.00116021,0.00042618,0.000 17224,-0.00054995,-0.00036008,0.00187035,0.00142611,-0.00026371,-0.002 94609,0.00049501,0.00065752,0.00529163,0.00113348,-0.00264554,-0.00340 400,-0.00359225,-0.00158382,-0.01440298,0.00787779,0.00181712,-0.01051 748,-0.00172645,0.04348643,0.68381244,0.04363453,-0.00831880,-0.196980 66,-0.00186700,-0.00306274,-0.00255706,0.00317070,0.00193963,0.0034967 0,0.00077763,-0.00425717,0.00338794,-0.00016114,0.00108564,-0.00219768 ,0.00009641,-0.00026774,-0.00022533,0.00036714,-0.00049708,0.00026686, 0.00030165,-0.00000673,-0.00045177,-0.00128186,0.00352053,0.01710221,0 .00012827,-0.00016411,-0.00042998,-0.00002406,0.00002546,0.00010262,-0 .00011738,0.00058187,0.00016455,-0.00119105,-0.00041712,0.00065008,-0. 00332695,0.00473269,-0.00531740,0.00515974,-0.00016077,0.00350200,-0.0 0024589,-0.00088308,-0.00107987,-0.00012358,0.00369076,0.00232741,-0.0 0000263,-0.00724308,0.00141454,0.00259671,0.01324800,0.00312060,-0.007 13750,-0.00803700,-0.00831243,-0.00097667,-0.00816110,0.00857619,0.012 16110,0.04345415,-0.03594970,-0.10694452,-0.10173578,0.48460975,0.0080 4105,0.00237249,0.00899269,-0.00005270,-0.00003947,-0.00004992,-0.0000 1323,-0.00004599,0.00001849,-0.00033256,-0.00082586,0.00020964,0.00003 638,0.00001438,-0.00044256,-0.00001120,-0.00005635,0.00006516,-0.00001 064,0.00004215,-0.00011203,-0.00007643,0.00010571,0.00011835,-0.074282 29,-0.02699853,0.03701814,0.00017469,0.00003863,0.00009052,0.00000075, 0.00009459,0.00004230,-0.00001545,-0.00010234,-0.00006119,0.00056460,0 .00008125,-0.00008014,-0.00195278,0.00087071,0.00150170,0.00007274,0.0 0009139,-0.00033773,0.00018500,0.00004740,0.00000812,-0.00011710,0.000 06340,0.00010907,0.00008613,-0.00012612,0.00007021,-0.00023996,0.00038 565,-0.00010233,0.00013314,-0.00031876,-0.00004943,0.00541517,0.002115 55,-0.00304342,-0.00351280,-0.00270402,0.02855478,-0.06356293,0.016408 01,0.01331245,0.18951816,0.01542021,-0.01441822,-0.05877841,0.00213232 ,0.00314692,0.00284671,-0.00275075,-0.00215351,-0.00375028,-0.00052527 ,0.00439376,-0.00270787,0.00010766,-0.00108020,0.00188295,-0.00016730, 0.00015366,0.00059676,-0.00041508,0.00068990,-0.00047221,-0.00049700,0 .00017315,0.00085461,-0.02319005,-0.19159901,0.08661708,-0.00016517,0. 00027329,0.00064249,-0.00000243,0.00017591,-0.00003545,0.00017977,-0.0 0093218,-0.00052062,0.00249477,0.00058172,-0.00170420,0.00481050,-0.00 513119,0.00996214,-0.00733574,0.00327476,-0.00368100,-0.00067519,0.000 02359,0.00137261,0.00069417,-0.00460375,-0.00331857,0.00052324,0.00774 790,-0.00142185,-0.00197451,-0.01388760,-0.00298439,0.00665121,0.00854 370,0.00871605,0.00666693,0.01501966,-0.03081161,-0.01805794,-0.013198 61,0.05573672,0.00287641,-0.26305062,-0.03226797,-0.00473462,0.5953521 2,0.00912527,-0.00797383,-0.02842662,0.00010577,0.00019319,0.00014642, -0.00021638,-0.00003642,0.00019464,0.00064946,0.00115975,-0.00071943,0 .00004102,-0.00014000,0.00023987,-0.00002450,0.00002561,0.00006130,-0. 00001625,0.00005629,0.00004248,-0.00004575,-0.00003121,0.00012863,0.03 799545,0.10021975,-0.20288739,0.00012500,-0.00009389,-0.00027889,0.000 00586,-0.00000754,-0.00000284,0.00001729,-0.00003197,-0.00001547,-0.00 027056,0.00006837,0.00019233,-0.00102889,0.00071437,-0.00283943,0.0007 1491,-0.00120982,-0.00005107,0.00044940,0.00032021,-0.00001780,-0.0004 2901,0.00016049,0.00019855,-0.00016890,0.00015834,-0.00000891,-0.00048 653,-0.00030578,-0.00019135,0.00038600,0.00004521,-0.00003918,-0.00091 350,-0.00873699,0.00721412,0.02650479,0.00532541,-0.09392160,0.0120371 0,-0.07986977,-0.11435443,-0.12843693,0.02903521,0.65187772,0.00531558 ,0.00004802,0.00028512,-0.00005460,-0.00008740,-0.00007241,0.00010331, 0.00005970,0.00013521,-0.00028417,0.00007846,0.00015111,0.00002201,0.0 0001973,-0.00012156,-0.00000216,-0.00000921,0.00002666,-0.00000670,0.0 0000525,-0.00001480,-0.00007433,0.00001491,0.00004873,-0.00417713,-0.0 0054322,0.01205550,0.00036010,-0.00012537,-0.00035580,-0.00000398,0.00 001926,0.00001834,-0.00000456,-0.00004068,-0.00001973,0.00010820,0.000 08026,0.00014386,-0.00063624,0.00007047,-0.00025047,0.00012473,-0.0000 9749,-0.00009751,0.00000969,0.00000347,-0.00005030,-0.00003025,0.00017 306,0.00009276,-0.00005663,-0.00025642,0.00003296,0.00007349,0.0003557 9,0.00010550,-0.00018251,-0.00021144,-0.00023591,0.00074905,-0.0001879 5,0.00083434,0.00568072,-0.00152750,-0.00035989,0.00263768,0.00345846, 0.00303697,-0.07012923,0.01223166,0.03309520,0.18220927,-0.00066565,-0 .00401895,0.00118832,0.00003631,0.00010090,0.00006510,-0.00017764,-0.0 0007913,-0.00015202,0.00004965,0.00015013,-0.00042959,0.00004173,-0.00 001463,0.00006928,0.00000429,0.00000682,-0.00002818,-0.00000320,-0.000 01640,0.00001047,0.00002825,-0.00001230,-0.00004090,-0.00531201,0.0137 8558,0.02092814,-0.00016564,0.00091099,0.00036617,0.00000193,-0.000013 62,-0.00001640,-0.00000161,0.00003381,0.00002147,-0.00009139,-0.000021 12,0.00001576,-0.00007130,-0.00021483,0.00000877,-0.00001428,-0.000210 68,-0.00016682,0.00007272,0.00011150,0.00002748,-0.00002072,-0.0000701 7,-0.00001512,-0.00003996,0.00026257,-0.00005971,-0.00014509,-0.000505 77,-0.00015010,0.00034411,0.00029922,0.00033475,-0.00030491,0.00058528 ,0.00127757,-0.00126191,-0.00107509,0.00485124,0.00842366,-0.01103198, -0.03212587,0.01317839,-0.11820099,-0.04155333,-0.04390258,0.65663091, 0.00020481,-0.00070061,0.00504890,0.00015360,0.00030284,0.00023576,-0. 00042003,-0.00024455,-0.00044974,-0.00035519,-0.00033128,0.00024638,-0 .00002543,0.00002818,-0.00019711,-0.00000831,0.00001115,-0.00002482,-0 .00002504,-0.00002071,0.00001443,0.00009920,-0.00001336,-0.00007474,0. 01161290,0.00106366,-0.04630311,-0.00039297,0.00040101,0.00182835,0.00 000789,-0.00002486,-0.00004114,0.00001500,0.00004715,-0.00000627,-0.00 012366,-0.00009959,-0.00016675,0.00028974,0.00072640,0.00040896,-0.000 30947,-0.00040676,-0.00056840,0.00008648,0.00022577,0.00009879,-0.0000 4754,-0.00031043,-0.00018247,-0.00005063,0.00075879,-0.00017920,-0.000 32358,-0.00148199,-0.00036654,0.00090510,0.00089405,0.00099952,0.00084 606,-0.00028050,-0.00230821,-0.00005933,0.00676824,0.00581393,0.003692 30,-0.01386145,-0.00928877,0.03287356,-0.03693090,-0.19051318,-0.10269 224,-0.02859118,0.62074583,-0.00027713,-0.00017555,0.00015051,0.000041 30,0.00006776,0.00005589,-0.00005759,-0.00002365,-0.00006605,-0.000006 99,0.00002220,-0.00003829,0.00000319,-0.00003148,0.00000678,0.00000354 ,0.00000040,0.00001052,0.00000005,0.00001765,-0.00000873,-0.00001141,0 .00000017,0.00000954,0.00189560,0.00091715,0.00051839,-0.00148949,-0.0 0008532,0.00051321,0.00000103,-0.00000223,-0.00000521,-0.00000185,-0.0 0000697,-0.00001236,-0.00000763,0.00000926,-0.00000312,-0.00004023,-0. 00002715,0.00009853,-0.00011560,-0.00002294,-0.00011061,0.00002645,0.0 0002485,0.00001896,-0.00001646,-0.00008259,-0.00004863,-0.00000994,0.0 0014852,-0.00002533,-0.00003081,-0.00027580,-0.00007220,0.00012037,0.0 0013969,0.00017724,0.00000085,0.00016000,-0.00018646,0.00006771,0.0001 9286,0.00117849,0.00043059,-0.00076537,-0.00007234,0.00031980,-0.00441 407,0.00921167,-0.06946825,0.00122518,0.02090422,0.16731827,0.00011813 ,-0.00078703,-0.00023655,-0.00012089,-0.00015732,-0.00015482,0.0001269 2,0.00010878,0.00013858,0.00003307,-0.00016754,0.00002069,0.00000518,0 .00005210,-0.00001346,0.00001880,-0.00000472,-0.00006579,0.00002530,-0 .00005755,0.00002952,0.00006643,-0.00001476,-0.00008490,0.00150944,-0. 00151870,-0.00541963,-0.00003672,0.00082033,-0.00089424,0.00000039,-0. 00001795,-0.00000926,-0.00001692,0.00007993,0.00005351,-0.00015888,-0. 00003831,0.00005524,-0.00014949,0.00029721,-0.00026228,0.00032534,-0.0 0012960,0.00010126,0.00000436,0.00001825,-0.00006552,0.00000112,0.0002 1066,0.00016577,-0.00002248,-0.00034553,0.00004755,0.00010550,0.000619 38,0.00012861,-0.00031331,-0.00039023,-0.00035063,0.00004937,-0.000736 18,0.00000114,0.00033950,0.00151120,-0.00040366,0.00065928,-0.00061027 ,-0.00221517,-0.00098627,0.01658231,-0.00183915,-0.01122776,-0.2047356 6,0.11718024,-0.07008660,0.72185481,0.00012971,0.00132634,0.00001983,- 0.00017027,-0.00027670,-0.00023626,0.00028928,0.00018430,0.00031624,0. 00010362,-0.00005986,0.00007740,0.00000677,0.00003885,-0.00001055,0.00 001449,-0.00001604,-0.00002721,0.00002824,-0.00002705,0.00001213,-0.00 000766,-0.00000499,-0.00001387,-0.00087521,-0.00347822,0.00348513,0.00 044840,-0.00074234,-0.00307214,-0.00000112,0.00000236,0.00001779,-0.00 001781,0.00002868,0.00003303,-0.00004017,0.00002628,0.00013249,-0.0003 3173,0.00004335,-0.00048889,0.00039431,0.00006131,0.00034244,-0.000033 08,-0.00010116,-0.00010668,0.00001552,0.00033031,0.00022235,0.00000034 ,-0.00065147,0.00013255,0.00023127,0.00120141,0.00027790,-0.00064337,- 0.00071894,-0.00075170,-0.00025785,-0.00060439,0.00116185,0.00174536,- 0.00071416,-0.00469710,-0.00025303,0.00201521,-0.00047133,0.00704096,0 .01488525,-0.03609594,0.02769238,0.06399605,-0.22026514,-0.11423631,0. 01142383,0.64089851,0.00017566,0.00011985,0.00001997,-0.00000796,-0.00 002055,-0.00001379,0.00003112,0.00000757,0.00002550,-0.00001229,0.0000 1579,0.00003051,-0.00000313,-0.00000107,-0.00002123,-0.00000296,0.0000 0205,-0.00000369,0.00000176,-0.00000775,0.00000613,0.00000989,0.000000 52,-0.00000090,0.00014566,-0.00000138,0.00069717,0.00184229,-0.0008622 7,-0.00092590,-0.00000288,-0.00000024,0.00000003,0.00000466,0.00000406 ,0.00000599,-0.00001632,-0.00001117,-0.00000363,0.00007854,-0.00004699 ,-0.00003917,0.00004658,0.00004822,0.00005039,-0.00003562,-0.00002097, 0.00000601,0.00001740,0.00001939,-0.00000142,0.00000803,-0.00004817,0. 00001473,0.00002130,0.00009778,0.00002024,-0.00006594,-0.00005093,-0.0 0006019,-0.00018004,-0.00001312,0.00008930,-0.00041083,-0.00016208,-0. 00060372,-0.00014896,0.00020553,0.00005879,0.00652676,-0.00024277,0.00 002886,0.00481560,-0.01442058,0.01418294,-0.07788190,0.03162348,0.0577 1132,0.16579776,-0.00011311,-0.00008008,0.00006875,0.00004482,0.000081 03,0.00006402,-0.00008042,-0.00003504,-0.00008437,-0.00001202,0.000033 72,-0.00007840,0.00000252,-0.00001379,0.00002772,-0.00000185,0.0000095 1,-0.00000361,-0.00000644,0.00000453,-0.00000103,0.00001466,-0.0000004 2,-0.00000711,0.00043154,0.00061354,-0.00112774,-0.00235196,0.00252034 ,0.01003084,0.00000160,-0.00000699,-0.00000863,0.00000285,0.00000063,0 .00000110,-0.00000906,-0.00001695,-0.00003642,0.00008443,-0.00002290,0 .00014048,-0.00009461,-0.00005496,-0.00009966,0.00001690,0.00004410,0. 00002832,-0.00000304,-0.00009029,-0.00005711,-0.00000897,0.00018566,-0 .00003971,-0.00007091,-0.00033376,-0.00007826,0.00018355,0.00019249,0. 00020077,0.00007516,0.00016362,-0.00028592,-0.00066292,0.00041681,0.00 145293,0.00013434,-0.00122801,-0.00004993,-0.00052471,-0.00170652,0.00 691518,-0.00398448,0.05716797,-0.00624521,0.01722044,-0.15181697,-0.03 315198,-0.04801172,0.67012205,-0.00003882,-0.00065398,-0.00022834,0.00 009088,0.00014196,0.00012492,-0.00013883,-0.00009912,-0.00017041,-0.00 004321,0.00007352,-0.00008355,0.00000098,-0.00003099,0.00003119,-0.000 00790,0.00000748,0.00002067,-0.00001577,0.00002140,-0.00001099,-0.0000 0398,0.00000345,0.00002228,0.00132963,-0.00017420,-0.00470750,-0.00018 607,0.00346357,0.00071369,-0.00000026,0.00000295,-0.00000824,0.0000106 9,-0.00002624,-0.00002100,0.00005366,0.00000546,-0.00008111,0.00020518 ,-0.00005855,0.00033455,-0.00025439,0.00004652,-0.00016720,-0.00000928 ,0.00003025,0.00005778,0.00001166,-0.00018792,-0.00013321,0.00001109,0 .00034409,-0.00006485,-0.00010721,-0.00062370,-0.00014198,0.00032269,0 .00037954,0.00039345,0.00022340,0.00032953,-0.00103702,-0.00084105,0.0 0073117,0.00220049,0.00002552,-0.00026801,0.00071292,-0.00004960,0.005 23279,0.00468938,0.00948395,0.03818019,-0.05466984,0.06442365,-0.09625 747,-0.30406306,-0.11955363,-0.05266226,0.69753895,-0.00011028,-0.0000 4714,0.00013622,0.00005218,0.00007597,0.00006934,-0.00007774,-0.000051 89,-0.00008080,-0.00001082,0.00000992,-0.00003316,-0.00000763,-0.00000 045,0.00002477,-0.00000220,-0.00000110,0.00001833,-0.00001000,0.000017 99,-0.00000795,-0.00001260,0.00000114,0.00001515,-0.00011463,0.0002554 3,-0.00063268,0.01468121,0.00324497,0.00892996,-0.00000084,0.00000291, -0.00000198,0.00000490,-0.00001968,-0.00001808,0.00002783,-0.00000030, -0.00002158,0.00008280,-0.00000640,0.00012531,-0.00014634,-0.00000295, -0.00006848,0.00003512,0.00001069,0.00000957,-0.00001627,-0.00009594,- 0.00005739,0.00000737,0.00017838,-0.00004289,-0.00006859,-0.00032153,- 0.00006280,0.00018373,0.00020055,0.00019157,0.00006122,0.00012626,-0.0 0024739,-0.00008878,0.00015285,0.00050488,0.00007024,-0.00012284,0.000 04740,-0.00092812,-0.00007925,0.00061521,-0.00599702,0.00026240,-0.003 34299,0.00435929,0.00928598,0.00825413,-0.06915685,0.03504624,0.010550 76,0.17050336,-0.00000044,0.00035172,0.00047554,-0.00014353,-0.0002115 1,-0.00019060,0.00018758,0.00013139,0.00021162,0.00004708,-0.00016952, 0.00009973,-0.00000148,0.00005640,-0.00004474,0.00001571,-0.00001134,- 0.00004788,0.00002526,-0.00004628,0.00002324,0.00003657,-0.00001043,-0 .00005805,-0.00085575,-0.00008596,0.00266416,0.00325045,0.01610584,-0. 01405440,-0.00000065,-0.00000840,0.00000271,-0.00001619,0.00005775,0.0 0004259,-0.00011401,-0.00001984,0.00008912,-0.00021848,0.00019370,-0.0 0037669,0.00036148,-0.00007117,0.00021950,0.00000368,-0.00003021,-0.00 008658,-0.00000060,0.00026958,0.00019493,-0.00001231,-0.00048075,0.000 08306,0.00014984,0.00086930,0.00019467,-0.00043252,-0.00052146,-0.0005 2727,-0.00019829,-0.00046962,0.00091440,0.00074609,-0.00005816,-0.0020 1890,0.00006114,-0.00032227,-0.00108073,0.00042805,-0.00085543,-0.0016 0885,-0.00011070,-0.05581889,0.02379158,0.01982144,-0.00929081,-0.0790 8203,0.02370688,-0.30058558,0.01127912,-0.05361481,0.63536214,0.000285 26,0.00014735,-0.00100927,-0.00015572,-0.00022734,-0.00020910,0.000230 17,0.00016920,0.00023718,0.00013422,-0.00001298,-0.00010017,0.00001278 ,0.00003803,0.00006570,0.00002158,-0.00000351,-0.00005602,0.00002744,- 0.00003921,0.00001685,0.00002770,-0.00000819,-0.00005395,0.00003311,-0 .00114749,0.00081694,0.00892487,-0.01408494,-0.01589846,-0.00000187,-0 .00001036,0.00000517,-0.00002226,0.00004890,0.00005484,-0.00007614,-0. 00000182,0.00009905,-0.00023414,-0.00003952,-0.00023996,0.00032663,0.0 0002861,0.00024743,-0.00001042,-0.00005299,-0.00009662,0.00002250,0.00 026891,0.00020481,-0.00000104,-0.00052025,0.00008588,0.00018036,0.0009 7109,0.00022910,-0.00051291,-0.00059008,-0.00059356,-0.00007317,-0.000 27590,0.00053555,0.00008732,-0.00069866,-0.00074827,-0.00013804,0.0007 3137,0.00031648,0.00043819,0.00012698,-0.00274616,-0.00304054,0.023013 83,-0.00362066,0.00335696,-0.03365653,0.00957401,0.01629020,-0.0404496 4,-0.11631481,-0.11118338,-0.00271037,0.63614052,-0.00033475,0.0000379 0,-0.00051916,0.00001032,0.00001201,0.00001060,0.00001266,0.00000373,0 .00000262,0.00002755,0.00006024,-0.00001851,-0.00000358,-0.00002456,0. 00001658,-0.00000364,0.00000646,0.00000386,0.00000102,-0.00000118,-0.0 0000352,-0.00000479,0.00000742,0.00000944,-0.00010937,-0.00037156,-0.0 0028547,0.00167427,0.00037441,-0.00095370,-0.00000228,0.00000006,0.000 00009,0.00000661,-0.00000544,-0.00000064,0.00002698,-0.00000708,-0.000 00988,0.00000810,-0.00005583,0.00001046,0.00001175,0.00003868,-0.00001 531,-0.00003687,-0.00001136,0.00002995,0.00001756,-0.00001841,-0.00002 537,0.00000327,0.00002099,0.00000707,-0.00000045,-0.00003068,-0.000008 33,-0.00000120,0.00001221,0.00000798,-0.00008188,0.00007745,-0.0000940 5,0.00013704,-0.00019239,0.00025838,-0.00009015,0.00052555,0.00086032, 0.00622760,0.00070280,-0.00025872,0.00348376,0.01904328,0.00272482,-0. 00725467,-0.00222635,0.01122168,0.01180931,-0.00771053,-0.00995718,-0. 06737663,0.00012673,0.02088926,0.16805383,-0.00013104,-0.00005504,-0.0 0002903,0.00004473,0.00005856,0.00005720,-0.00003721,-0.00003219,-0.00 003839,0.00000514,0.00009283,-0.00005890,0.00000541,-0.00002107,0.0000 1833,-0.00000667,0.00000224,0.00002334,-0.00000861,0.00001841,-0.00000 825,-0.00001683,0.00000512,0.00002957,-0.00048534,0.00091042,0.0009674 2,0.00182725,-0.00494494,-0.00501306,-0.00000050,0.00000618,0.00000039 ,0.00000672,-0.00002563,-0.00001883,0.00004554,0.00001060,-0.00002766, 0.00005133,-0.00008338,0.00006246,-0.00009418,0.00004082,-0.00004948,- 0.00001089,-0.00000234,0.00002850,0.00000010,-0.00007544,-0.00006390,0 .00000375,0.00012690,-0.00001462,-0.00003287,-0.00022610,-0.00004985,0 .00009235,0.00013025,0.00012089,-0.00000685,0.00011689,-0.00012338,0.0 0009439,0.00003501,-0.00023505,0.00035182,-0.00003735,-0.00129418,0.00 092631,-0.00636778,0.00146203,0.00950660,-0.00732378,-0.03538228,-0.00 280702,-0.00216563,0.01073533,0.00150714,-0.04240394,0.01826995,-0.011 40534,-0.20462160,0.11963878,-0.06847873,0.72930564,-0.00042016,-0.000 05473,0.00149705,-0.00004676,-0.00005647,-0.00005492,0.00001466,0.0000 1693,0.00002746,-0.00005147,-0.00021708,0.00017112,-0.00000806,0.00003 649,-0.00010015,0.00000386,-0.00000580,-0.00002598,0.00000933,-0.00003 224,0.00002013,0.00004443,-0.00000993,-0.00004839,-0.00033643,0.000479 65,-0.00013426,-0.00167993,0.00156889,0.00815686,0.00000129,-0.0000090 3,-0.00000798,-0.00000262,0.00004588,0.00001670,-0.00010486,-0.0000440 0,0.00000978,-0.00004255,0.00032128,-0.00019704,0.00017444,-0.00014433 ,0.00002470,0.00001595,0.00002923,-0.00002109,-0.00001444,0.00009237,0 .00006639,-0.00001916,-0.00011503,0.00001752,0.00001628,0.00018219,0.0 0002560,-0.00005520,-0.00010785,-0.00009055,-0.00009913,-0.00034454,0. 00035435,0.00050062,0.00104119,-0.00058743,0.00041296,-0.00205679,-0.0 0181026,-0.00008847,0.00317654,0.00610659,0.00707893,-0.07920581,0.011 66752,0.01159297,0.00858485,-0.06046996,-0.01450842,0.05959271,0.04439 768,0.02663349,0.06797353,-0.21336618,-0.11455535,0.01587397,0.6362033 8,-0.00036114,0.00039593,0.00050351,0.00002869,0.00004007,0.00003721,- 0.00004274,-0.00003059,-0.00003706,-0.00003187,-0.00004559,0.00004683, -0.00000737,0.00001837,-0.00001348,0.00000126,-0.00000343,0.00000379,0 .00000194,0.00001048,0.00000501,0.00001233,-0.00000291,-0.00000427,0.0 0023680,0.00135432,0.00055064,-0.00146536,0.00023442,0.00029512,0.0000 0343,-0.00000154,-0.00000188,-0.00000220,-0.00000075,-0.00000839,-0.00 003940,-0.00000310,-0.00002494,0.00014140,0.00002049,0.00006953,-0.000 08378,-0.00001689,-0.00003012,0.00002965,0.00001840,-0.00000912,-0.000 01505,-0.00004574,-0.00002620,-0.00000085,0.00009976,-0.00002079,-0.00 001833,-0.00019412,-0.00004552,0.00007136,0.00009814,0.00011644,0.0000 2704,-0.00002983,-0.00008541,-0.00011135,0.00046048,-0.00022337,0.0012 5853,-0.00076627,0.00086835,0.00256259,0.00958043,0.00462980,-0.073188 49,0.02199733,0.01823831,0.01029156,0.00100790,-0.01472305,-0.00784734 ,0.01047250,0.00776919,0.00509393,-0.01383078,0.01431278,-0.07860037,0 .03211865,0.05851035,0.16904091,0.00028045,-0.00014220,-0.00177755,0.0 0001668,0.00000367,0.00001431,0.00001857,-0.00001914,-0.00001235,0.000 04455,0.00016938,-0.00009933,0.00000876,-0.00003358,0.00007733,-0.0000 0226,-0.00000160,0.00003077,-0.00000569,0.00003194,-0.00002111,-0.0000 5659,0.00000836,0.00005646,0.00003351,-0.00324778,0.00236227,0.0002342 4,-0.00001024,-0.00164169,-0.00000349,0.00001524,0.00001634,-0.0000003 1,-0.00004924,-0.00001968,0.00012736,0.00006430,0.00001255,0.00002747, -0.00034588,0.00017927,-0.00015469,0.00022517,0.00005366,-0.00003933,- 0.00007095,0.00000478,0.00003439,-0.00004564,-0.00003703,0.00003578,0. 00001611,0.00000813,0.00002458,-0.00000561,0.00001020,-0.00002202,0.00 002509,0.00000911,0.00004196,0.00049266,-0.00018372,-0.00037864,-0.002 04770,0.00065150,-0.00055568,0.00453472,0.00340131,0.00639751,-0.01291 020,-0.02093305,0.03400977,-0.29553728,-0.04290455,-0.00728568,-0.0406 9205,0.05619856,0.01016653,-0.03728444,-0.02951312,-0.00401814,0.05571 400,-0.00617435,0.01812424,-0.15480375,-0.03477955,-0.04672765,0.66605 322,0.00019971,-0.00098389,-0.00232841,-0.00009779,-0.00015087,-0.0001 3760,0.00021394,0.00017281,0.00022749,0.00017316,0.00020577,-0.0002845 6,0.00003689,-0.00000281,0.00014687,0.00001586,0.00000733,-0.00003665, 0.00001941,-0.00001362,0.00000867,0.00001326,-0.00000463,-0.00002501,0 .00070104,-0.00276798,-0.00004163,0.00036847,-0.00191099,-0.00205358,- 0.00000049,-0.00000957,0.00000258,-0.00001852,0.00002018,0.00004253,-0 .00004149,0.00001407,0.00006823,-0.00016240,-0.00025485,-0.00014828,0. 00022083,0.00007122,0.00019866,-0.00002096,-0.00004534,-0.00006402,0.0 0002009,0.00017845,0.00012389,-0.00000426,-0.00037978,0.00006336,0.000 15691,0.00073909,0.00018294,-0.00046465,-0.00048160,-0.00049575,-0.000 08980,-0.00008763,0.00047665,-0.00016245,-0.00162245,-0.00009115,0.001 36193,0.00220046,-0.00322029,0.00689567,-0.03709537,-0.01021255,0.0119 2632,0.01131178,-0.12291755,-0.01048035,0.01900147,0.04398990,0.007887 72,-0.03077556,-0.02486668,0.00969556,0.03814347,-0.05501302,0.0650387 5,-0.09740050,-0.30414807,-0.12251483,-0.04741622,0.70483966,0.0000174 4,0.00001226,-0.00009185,-0.00006439,-0.00008899,-0.00008354,0.0000699 1,0.00005244,0.00007514,0.00002609,-0.00003335,0.00000219,0.00000842,0 .00001457,-0.00000228,0.00000699,-0.00000267,-0.00002428,0.00000859,-0 .00001762,0.00000604,0.00001058,-0.00000494,-0.00002335,0.00008376,-0. 00019072,0.00041043,-0.10613401,0.09555876,0.25511045,0.00000074,-0.00 000380,0.00000348,-0.00000969,0.00002251,0.00002234,-0.00002677,0.0000 0318,0.00003863,-0.00009832,0.00002035,-0.00010619,0.00012858,-0.00000 351,0.00008311,-0.00001128,-0.00001301,-0.00003237,0.00001538,0.000106 09,0.00008026,-0.00000409,-0.00019430,0.00003709,0.00006725,0.00035533 ,0.00007396,-0.00017803,-0.00021077,-0.00019971,-0.00001002,-0.0001172 7,0.00021576,0.00006980,-0.00007917,-0.00035326,0.00005246,0.00005445, -0.00014887,-0.00103793,0.00002618,-0.00062926,-0.00144229,0.00030215, 0.00056989,0.00764423,0.00164209,-0.00035024,-0.00141069,0.00738777,0. 00833697,-0.07216029,0.01884398,0.04812761,-0.00088503,-0.00066386,0.0 1004232,0.00778072,-0.00109874,0.00049631,0.17372392,-0.00007478,0.000 07196,0.00024206,0.00007645,0.00010738,0.00010176,-0.00009320,-0.00006 577,-0.00009245,-0.00004762,0.00003125,0.00002816,-0.00000404,-0.00002 000,-0.00001844,-0.00001138,0.00000262,0.00003265,-0.00001305,0.000023 57,-0.00000894,-0.00001614,0.00000527,0.00003263,0.00000903,0.00037011 ,-0.00019962,0.09556827,-0.17288925,-0.36033927,0.00000108,0.00000556, -0.00000354,0.00001198,-0.00002870,-0.00003027,0.00003943,-0.00000024, -0.00005075,0.00010254,-0.00001098,0.00010388,-0.00015241,-0.00000679, -0.00010697,0.00001041,0.00001984,0.00004308,-0.00001936,-0.00012577,- 0.00009821,0.00000184,0.00023418,-0.00004188,-0.00008244,-0.00043066,- 0.00009238,0.00021764,0.00025267,0.00024721,0.00002188,0.00012865,-0.0 0019813,-0.00005075,0.00010126,0.00020505,-0.00000507,-0.00015307,0.00 009841,-0.00022311,-0.00008724,0.00041727,0.00018383,-0.00299446,-0.00 034664,0.00127015,-0.00636370,0.00137389,0.01052700,-0.01449843,-0.039 41541,0.01883506,-0.10936502,-0.05915852,-0.00391741,0.01657249,0.0097 3077,-0.00055480,-0.00017964,0.00670134,-0.12078320,0.28811336,-0.0001 7085,-0.00008623,0.00041195,0.00021138,0.00029961,0.00028059,-0.000268 03,-0.00018944,-0.00026996,-0.00012217,0.00008748,0.00005013,-0.000013 05,-0.00005226,-0.00003449,-0.00002959,0.00000700,0.00008735,-0.000036 53,0.00006475,-0.00002384,-0.00004464,0.00001475,0.00009061,0.00021462 ,0.00074685,-0.00103983,0.25511270,-0.36031862,-0.99959155,0.00000110, 0.00001568,-0.00000906,0.00003091,-0.00007948,-0.00008153,0.00011294,0 .00000648,-0.00013526,0.00027914,-0.00005445,0.00031885,-0.00042639,-0 .00001918,-0.00029985,0.00002206,0.00005904,0.00012358,-0.00004515,-0. 00035379,-0.00027410,0.00000048,0.00065885,-0.00011060,-0.00022445,-0. 00121153,-0.00026994,0.00061210,0.00072106,0.00071184,0.00011059,0.000 36184,-0.00065912,-0.00028398,0.00025079,0.00104799,-0.00000354,-0.000 18006,0.00036143,-0.00052807,-0.00041557,0.00122916,0.00050699,-0.0003 2425,-0.00372529,-0.00025725,-0.00052928,0.00889425,0.00684186,-0.0251 3450,-0.01691773,0.04812953,-0.05933771,-0.24512010,0.01157983,-0.0044 2944,-0.04795696,0.00038429,0.00851223,0.00222820,-0.31987235,0.441038 67,1.29929605,0.00000637,-0.00000486,0.00003235,-0.00002660,-0.0000429 9,-0.00005947,-0.00004428,-0.00002487,-0.00003908,0.00003141,-0.000073 80,-0.00005394,-0.00000323,-0.00001294,-0.00000061,-0.00188158,0.00073 129,-0.00289366,-0.00520000,-0.00355942,0.00413452,0.00617174,0.001018 29,0.00218586,-0.00002106,-0.00001348,0.00002299,0.00000098,-0.0000021 0,-0.00000634,-0.04575811,-0.02335246,0.05643593,0.00530946,0.00100237 ,0.00118061,0.00175479,-0.00035852,0.00088004,0.00019290,0.00001590,-0 .00048027,-0.00000754,-0.00003876,0.00003386,-0.00001565,0.00000067,-0 .00002134,0.00002754,0.00002886,0.00004662,-0.00000037,-0.00003044,-0. 00001481,0.00002243,0.00008085,-0.00000130,0.00001786,0.00000234,0.000 04071,0.00003966,0.00004936,0.00005078,0.00001009,-0.00000903,-0.00004 209,0.00001237,-0.00003580,-0.00007024,0.00000009,0.00007909,0.0000006 0,0.00000146,0.00000099,0.00000498,0.00000036,-0.00000447,-0.00000587, -0.00000010,0.00000134,0.00000357,0.00000243,-0.00000479,-0.00000494,0 .00000111,0.00000196,-0.00000179,-0.00000214,0.00000056,-0.00000384,-0 .00000210,0.00000227,0.00000735,0.03888990,0.00000193,-0.00000861,-0.0 0000253,-0.00000567,-0.00000581,-0.00000876,-0.00001786,-0.00003126,-0 .00002209,-0.00002271,0.00005621,0.00003384,0.00000339,0.00000981,0.00 000411,-0.00619782,-0.01017546,0.02655624,0.00331210,0.01117081,-0.016 61869,0.00187467,-0.00047295,-0.00563412,-0.00000632,0.00000645,-0.000 00540,-0.00000030,0.00000005,0.00000068,-0.02378133,-0.10851010,0.1124 0934,0.00065344,-0.00688478,0.00031863,-0.00002431,0.00119736,-0.00025 944,-0.00006612,-0.00008759,-0.00012992,-0.00000516,0.00000982,-0.0000 0452,-0.00001416,-0.00001429,-0.00000904,0.00002801,0.00000529,0.00001 258,0.00000729,0.00003659,0.00000457,-0.00002600,-0.00006303,-0.000009 37,0.00003827,0.00006102,0.00003105,0.00004250,0.00004146,0.00002554,0 .00000880,-0.00000893,-0.00000297,-0.00000098,-0.00000109,0.00000064,- 0.00000044,0.00000096,0.00000126,0.00000076,-0.00000080,-0.00000403,0. 00000037,-0.00000090,0.00000196,-0.00000004,-0.00000067,-0.00000067,-0 .00000024,0.00000031,0.00000055,0.00000033,0.00000042,-0.00000073,-0.0 0000093,0.00000140,0.00000051,0.00000036,-0.00000031,-0.00000078,0.024 41650,0.11320960,-0.00000036,-0.00001474,0.00000580,0.00001785,0.00002 326,0.00002315,-0.00000632,-0.00003792,-0.00002653,0.00006994,0.000015 86,-0.00003110,-0.00000063,0.00000160,-0.00000716,-0.00134194,-0.00024 043,0.00293780,0.00269104,0.01134781,-0.01767668,0.00249250,-0.0031622 9,-0.00215456,-0.00000926,0.00000553,-0.00001836,0.00000023,-0.0000008 5,-0.00000181,0.05656767,0.10972678,-0.28593876,0.00108502,-0.00077312 ,0.00144606,0.00012451,0.00087995,0.00015610,-0.00004147,0.00000773,-0 .00022712,-0.00004923,-0.00000668,-0.00003220,-0.00001525,-0.00000137, 0.00000476,0.00002103,-0.00003332,-0.00002122,0.00001324,0.00006289,0. 00000781,-0.00003228,-0.00012591,-0.00002026,0.00004329,0.00009742,0.0 0005839,0.00007477,0.00004662,0.00004804,0.00001054,0.00000102,-0.0000 1054,-0.00000367,-0.00000604,0.00000959,-0.00000182,0.00000138,0.00000 377,0.00000130,-0.00000164,-0.00000332,0.00000116,-0.00000216,0.000001 27,-0.00000011,-0.00000117,-0.00000020,0.00000059,-0.00000047,-0.00000 138,0.00000006,0.00000089,-0.00000047,-0.00000052,0.00000140,-0.000001 64,-0.00000041,0.00000077,0.00000201,-0.06194653,-0.11787277,0.3012947 9,0.00000473,-0.00001213,0.00010183,0.00001399,-0.00001325,0.00001436, -0.00006380,-0.00004190,-0.00003219,-0.00014573,-0.00069038,-0.0002629 4,-0.00010179,-0.00006659,0.00008359,-0.00323152,-0.00612611,0.0016345 7,0.00525112,0.00135928,0.00193233,-0.00049313,0.00419116,-0.00440689, 0.00000332,-0.00003262,-0.00001371,0.00000185,-0.00000434,-0.00001217, 0.00618175,0.00010731,0.00284881,-0.03402263,-0.02091823,0.01838440,-0 .00085533,-0.00009339,0.00030482,0.00022159,0.00110463,0.00014947,-0.0 0000131,-0.00007605,0.00001012,-0.00000358,0.00003818,0.00005229,-0.00 004145,0.00003351,-0.00007627,-0.00000755,-0.00003548,0.00000981,-0.00 000442,-0.00000838,0.00000653,0.00008506,0.00000757,0.00004729,-0.0000 9326,-0.00013444,0.00002759,0.00002831,0.00004247,-0.00000804,-0.00000 984,-0.00003884,-0.00002425,-0.00000419,0.00004936,0.00000048,0.000000 78,-0.00000083,0.00001602,-0.00000196,-0.00000677,-0.00001085,-0.00000 041,0.00000119,0.00000413,0.00000384,-0.00000617,-0.00001184,-0.000001 61,0.00000191,0.00000097,0.00000102,-0.00000274,-0.00001142,-0.0000032 0,0.00000504,0.00001438,0.00076831,-0.00027388,0.00013502,0.02656077,0 .00000828,0.00003935,-0.00007579,-0.00004222,-0.00004044,-0.00005627,0 .00001966,0.00004807,0.00003128,-0.00078904,0.00034760,0.00053828,-0.0 0005442,0.00023039,0.00012101,-0.00039100,0.00705366,-0.00075847,0.000 92787,-0.00184785,-0.00220518,-0.00305656,-0.01698236,0.01633679,-0.00 000783,-0.00000020,0.00000770,-0.00000260,0.00000304,0.00000947,0.0006 9692,0.00055471,-0.00170955,-0.01854113,-0.27424272,0.12940838,-0.0000 7599,-0.00004392,0.00086757,0.00015759,-0.00074273,-0.00021332,-0.0000 4067,0.00006360,0.00001722,-0.00001446,0.00000358,-0.00001981,0.000040 01,0.00005360,0.00006880,-0.00001780,-0.00004133,-0.00001085,0.0000203 8,0.00009283,0.00000592,-0.00006717,-0.00007437,-0.00006376,0.00004700 ,0.00011167,-0.00006552,-0.00001361,-0.00001122,-0.00000726,0.00000452 ,0.00002662,0.00001529,0.00000568,-0.00003896,-0.00000050,0.00000029,0 .00000310,-0.00000569,-0.00000210,0.00000721,0.00000541,0.00000030,-0. 00000071,-0.00000263,-0.00000275,0.00000516,0.00000779,0.00000010,-0.0 0000236,0.00000014,-0.00000121,-0.00000066,0.00000718,0.00000306,-0.00 000417,-0.00001079,-0.00000766,0.00048860,0.00006401,0.02133205,0.2849 0360,0.00002877,0.00000162,0.00001147,-0.00002389,-0.00003991,-0.00003 429,0.00000099,0.00001737,0.00001490,0.00044420,-0.00016287,-0.0005609 5,0.00000336,0.00009015,0.00003082,0.00064877,0.02484141,-0.01124444,0 .00175102,-0.00405000,-0.00026211,-0.00199604,-0.01539109,0.01138559,- 0.00001376,0.00000474,0.00003820,-0.00000132,0.00000138,0.00000366,0.0 0312561,0.00032866,-0.00543740,0.01724308,0.13421717,-0.13513065,-0.00 027924,0.00032486,0.00096354,0.00004343,-0.00009483,0.00001441,0.00003 387,0.00003903,0.00004158,0.00001030,0.00001666,-0.00002700,-0.0000082 6,0.00005709,0.00002590,-0.00000585,-0.00007100,0.00000134,0.00001534, 0.00010914,0.00002478,-0.00004270,-0.00006509,-0.00006520,-0.00000655, 0.00002030,-0.00001899,0.00000171,-0.00005052,-0.00000385,0.00000125,- 0.00001086,-0.00007814,0.00000641,0.00005369,-0.00000606,0.00000268,-0 .00000084,-0.00000494,0.00000105,-0.00000002,0.00000092,-0.00000092,0. 00000073,0.00000004,-0.00000166,-0.00000078,0.00000302,-0.00000056,-0. 00000056,-0.00000392,0.00000082,0.00000289,0.00000559,0.00000190,-0.00 000160,-0.00000439,0.00003681,0.00139555,0.00026640,-0.02076096,-0.141 67174,0.14031368,0.00005109,0.00005739,-0.00018590,-0.00131695,-0.0004 6397,0.00310742,-0.00020889,-0.00140281,-0.00034877,-0.00103107,0.0004 9511,0.00003865,0.00127178,0.00033492,-0.00181475,0.00008472,0.0000336 5,0.00003960,-0.00003647,0.00001482,-0.00000140,0.00015479,-0.00007295 ,-0.00001187,-0.00005456,0.00002191,-0.00010331,-0.00000434,0.00000360 ,0.00000943,-0.00002364,-0.00003560,0.00005637,-0.00013495,0.00008212, 0.00002997,-0.00034079,0.00026309,-0.00062301,-0.00102582,-0.00045388, 0.00206995,0.00228138,-0.01761655,0.00111282,-0.04017984,-0.00569089,- 0.01324233,0.00519382,0.01601267,-0.00014572,0.00058558,0.00208782,-0. 00252641,0.00047834,-0.00026469,-0.00106990,-0.00009882,0.00046136,-0. 00444606,0.00036466,-0.00018388,0.00002146,-0.00013635,-0.00000816,0.0 0019396,-0.00003380,0.00011257,0.00010741,0.00002456,-0.00018988,0.000 04799,0.00001027,0.00000716,-0.00000047,-0.00000091,0.00001414,0.00000 815,-0.00000084,-0.00000024,-0.00000495,-0.00000936,0.00000980,0.00000 951,0.00000051,-0.00000197,0.00000552,-0.00000730,-0.00000867,0.000010 70,0.00000615,-0.00000439,-0.00001073,-0.00000561,0.00000297,-0.000003 71,-0.00005618,0.00003578,-0.00002442,0.03424117,0.00000106,-0.0000046 3,0.00007477,-0.00052375,0.00151652,-0.00053683,-0.00014156,-0.0004945 4,0.00002449,0.00308770,0.00066918,0.00389956,0.00026373,0.00138402,-0 .00012248,0.00002963,-0.00000344,0.00006175,-0.00002559,0.00000144,-0. 00000280,0.00002440,-0.00000044,0.00007028,-0.00001014,-0.00006026,0.0 0020539,0.00000508,-0.00000644,-0.00001728,-0.00003769,0.00000410,0.00 001691,-0.00000379,0.00004112,-0.00002272,0.00009306,0.00010267,-0.000 22862,0.00000039,-0.00298276,0.00044395,0.00021799,-0.00895708,-0.0001 6898,-0.00676267,-0.33980151,-0.01042080,-0.00296063,-0.01412224,-0.00 323558,0.00167468,-0.00087817,0.00196828,0.00055045,0.00109845,0.00044 365,-0.00121850,0.00046989,-0.00170367,-0.00023449,-0.00005083,0.00020 708,0.00008461,-0.00002139,-0.00014714,0.00007540,-0.00014995,-0.00034 107,-0.00002386,0.00039003,-0.00000309,-0.00000318,0.00000483,0.000011 28,0.00000985,-0.00001471,-0.00001871,-0.00000358,0.00000554,0.0000117 6,0.00000446,-0.00002004,-0.00001529,0.00000260,0.00000580,-0.00001083 ,0.00000215,0.00000793,-0.00000604,-0.00000542,0.00000724,0.00002066,- 0.00000368,-0.00000095,0.00000124,-0.00000505,0.00001538,0.00000073,0. 00588446,0.36227839,-0.00005827,0.00007093,-0.00011320,0.00315303,-0.0 0061152,-0.00048523,-0.00070303,-0.00122963,-0.00005334,-0.00033647,0. 00091812,-0.00089719,-0.00185408,0.00122792,-0.00401126,-0.00004318,-0 .00000048,-0.00012462,-0.00000869,-0.00004274,0.00002251,-0.00005537,- 0.00006386,-0.00006588,0.00002078,-0.00000229,0.00004398,-0.00000179,0 .00000380,0.00000982,-0.00000049,0.00003060,-0.00007193,0.00000701,0.0 0003831,0.00018130,0.00013035,0.00005959,0.00062415,0.00167407,-0.0011 1636,-0.00048480,0.00197707,-0.01683663,0.00327408,-0.01342570,-0.0148 8127,-0.04629018,0.00036028,0.02098593,0.00535611,-0.00367217,0.002283 67,-0.00125505,-0.00149332,-0.00032784,-0.00045473,-0.00367168,-0.0013 8457,0.00005660,0.00020823,0.00022518,-0.00041836,-0.00006865,-0.00013 357,0.00000909,0.00007213,-0.00000986,-0.00015571,-0.00000426,0.000084 77,0.00001212,0.00000113,0.00000420,-0.00001788,-0.00000240,0.00000092 ,0.00000404,0.00000062,0.00000216,-0.00000041,0.00000219,-0.00000021,0 .00001052,0.00000362,-0.00000020,-0.00000781,-0.00000592,0.00000687,0. 00001370,0.00000036,-0.00000452,-0.00001218,0.00000886,0.00000391,-0.0 0000571,-0.00001341,0.00002478,0.00001981,0.01763149,0.00962967,0.0450 9956,0.00017635,0.00033098,-0.00002630,-0.00045457,0.00051494,0.002476 37,0.00000966,-0.00027564,-0.00063931,-0.00025274,0.00001372,-0.000073 95,0.00007390,-0.00007732,0.00012555,0.00002216,0.00006037,-0.00006287 ,-0.00003349,-0.00001920,0.00001535,-0.00003146,-0.00002799,-0.0000896 4,0.00017229,-0.00003503,-0.00095057,-0.00000726,0.00000873,0.00002204 ,0.00001901,-0.00004042,-0.00010105,-0.00003299,0.00007477,0.00004488, -0.00031453,-0.00047274,0.00025018,0.00202681,0.00026371,-0.00140504,0 .00055266,-0.00275804,0.00308094,0.00120502,-0.00003345,-0.00194967,0. 00341994,-0.00375013,-0.00416953,-0.15652028,0.09494202,-0.10867913,-0 .01331857,0.00083883,-0.01178451,0.00033391,0.00383161,-0.00537486,-0. 00119151,0.00127351,-0.00169212,-0.00099376,-0.00047731,0.00106964,-0. 00014424,0.00036055,0.00034393,0.00004571,-0.00078781,0.00021421,0.000 03558,0.00001169,-0.00001373,-0.00000500,0.00002494,0.00003198,-0.0000 0340,-0.00000688,-0.00002590,-0.00000893,0.00003032,0.00002236,-0.0000 0654,-0.00000896,0.00001659,-0.00000103,-0.00001811,0.00001267,0.00000 972,-0.00000930,-0.00002685,-0.00001212,-0.00000154,-0.00000543,0.0000 0649,0.00000302,0.00000540,0.00003184,-0.00002500,-0.00000466,0.164909 86,0.00004528,0.00001993,-0.00004325,-0.00027754,0.00315833,0.00021980 ,-0.00022793,0.00030676,-0.00055814,0.00011057,0.00005696,0.00018750,0 .00000974,0.00006596,-0.00013765,0.00000383,0.00001133,-0.00002514,-0. 00001366,-0.00000450,0.00000410,0.00002782,-0.00002065,-0.00002179,0.0 0001855,0.00002620,-0.00008976,-0.00000298,0.00000301,0.00000984,0.000 00086,-0.00001295,-0.00000790,-0.00000987,0.00001813,0.00002422,-0.000 04557,0.00002047,-0.00003749,0.00003060,-0.00015790,0.00013818,-0.0008 2325,-0.00072758,-0.00103859,-0.00016970,-0.00506822,-0.00026824,0.021 50429,-0.01233576,0.01888637,0.08614992,-0.11900747,0.07538444,-0.0102 1768,0.01125780,-0.00797528,-0.00278597,0.00040212,-0.00312838,0.00000 803,0.00007548,-0.00013765,-0.00005273,-0.00001332,0.00007311,-0.00004 495,0.00006249,0.00011262,-0.00000448,-0.00015240,0.00000897,0.0000082 9,-0.00000178,-0.00001107,-0.00000236,0.00000652,0.00001224,-0.0000002 0,-0.00000360,-0.00000686,-0.00000292,0.00000942,0.00000861,-0.0000016 5,-0.00000205,0.00000327,-0.00000047,-0.00000128,0.00000557,0.00000368 ,-0.00000392,-0.00001167,0.00000529,0.00000169,-0.00000065,-0.00000325 ,0.00000447,0.00000106,0.00050652,-0.00050831,0.00102402,-0.09374389,0 .12252710,-0.00020546,-0.00037450,0.00020632,0.00192716,-0.00006537,-0 .00138328,-0.00027655,0.00065222,0.00029082,0.00029702,-0.00000931,0.0 0027245,-0.00007956,0.00010226,-0.00020853,-0.00003288,-0.00007923,0.0 0014649,0.00002434,0.00005735,-0.00002506,-0.00003458,0.00005045,0.000 18802,-0.00021508,-0.00008843,0.00124035,0.00001846,-0.00002334,-0.000 05898,-0.00002797,0.00009087,0.00011811,0.00004300,-0.00014724,-0.0001 0447,0.00048927,0.00047013,-0.00025143,-0.00249416,-0.00013221,0.00075 977,-0.00031024,0.00105991,-0.00318829,0.00010454,-0.00036157,0.004070 81,-0.00353038,0.00245975,0.00350481,-0.11272942,0.07620403,-0.1345951 2,-0.00996186,0.00705375,-0.01038199,-0.00432636,-0.00406573,0.0021225 8,0.00115639,-0.00138188,0.00208683,0.00112906,0.00049737,-0.00125172, 0.00024902,-0.00059152,-0.00081033,-0.00006932,0.00136024,-0.00023308, -0.00004645,-0.00000009,0.00005901,0.00001287,-0.00005087,-0.00007467, 0.00000123,0.00001785,0.00004946,0.00002200,-0.00006349,-0.00005748,0. 00000716,0.00001839,-0.00002694,0.00000999,0.00002250,-0.00003687,-0.0 0002362,0.00002555,0.00007176,0.00000461,0.00000505,0.00001096,-0.0000 0619,-0.00000725,-0.00000896,-0.00007866,-0.00012615,0.00016300,0.1292 0206,-0.08262516,0.13743323,0.00361885,-0.00000807,0.00223509,-0.00003 951,0.00008248,-0.00005097,-0.00094163,-0.00029862,0.00008990,0.002785 51,0.00038046,0.00188065,-0.00025005,0.00065415,0.00075408,0.00002413, -0.00004488,-0.00007446,0.00001769,-0.00011386,0.00007933,0.00017675,- 0.00016212,-0.00022060,-0.00414544,0.00052655,-0.00139681,0.00000039,- 0.00000337,-0.00000846,-0.00000230,-0.00002378,-0.00002113,-0.00002709 ,0.00007061,-0.00007511,0.00038611,0.00004185,-0.00083208,0.00358629,0 .00683206,-0.00507510,0.00068408,-0.00274194,0.00076214,0.00061396,0.0 0049333,-0.00039910,-0.00019422,0.00039010,0.00040258,-0.00069919,0.00 013899,-0.00021562,0.00056889,-0.00129378,0.00045742,0.00066328,0.0010 6168,-0.00000820,-0.03871033,-0.00516383,0.00746948,0.00745755,-0.0098 9413,0.00080454,0.00043866,-0.00083711,0.00026007,0.00068599,0.0003600 4,0.00014956,0.00009209,0.00000207,-0.00007221,0.00005306,-0.00001409, 0.00004135,0.00000550,-0.00001316,-0.00001383,-0.00000327,-0.00000293, -0.00000177,0.00000941,0.00002112,-0.00001986,-0.00006662,0.00000080,0 .00001861,-0.00000356,0.00000446,0.00000345,0.00000493,-0.00000422,-0. 00000487,0.00001793,-0.00000217,0.00000496,-0.00001279,0.00000868,-0.0 0001681,0.00020707,0.00000459,-0.00021363,0.02435720,-0.00060004,0.000 21359,0.00053785,0.00010631,0.00027055,0.00019507,-0.00140855,-0.00357 580,0.00165963,-0.00019838,0.00058785,-0.00110945,0.00021638,-0.000121 06,0.00011634,0.00000377,0.00004327,-0.00003623,-0.00000736,0.00000103 ,-0.00000502,0.00015212,0.00007068,-0.00011701,0.00088501,0.00103560,- 0.00213625,-0.00000186,-0.00000057,0.00000380,0.00000301,-0.00002484,- 0.00003557,0.00000239,0.00000275,0.00007124,-0.00039951,-0.00021561,-0 .00005790,-0.00041642,-0.00526509,0.00097347,-0.00036040,0.00005211,-0 .00021760,-0.00025442,0.00005623,-0.00002494,0.00016870,-0.00056434,-0 .00011771,0.00011277,0.00099091,-0.00008705,-0.00073061,-0.00144277,-0 .00079619,0.00202556,0.00194944,0.00267725,-0.00779760,-0.33872535,-0. 03738095,-0.00086138,-0.01355548,-0.00103618,0.00007422,-0.00050234,-0 .00037914,-0.00019174,0.00075585,0.00040195,0.00001960,-0.00007773,-0. 00017447,-0.00002052,-0.00006156,0.00006943,0.00000852,-0.00002528,-0. 00001860,-0.00000390,-0.00000331,0.00001817,0.00000582,0.00001679,-0.0 0004401,-0.00000545,0.00006430,0.00002997,0.00000457,-0.00000230,-0.00 001103,-0.00000104,-0.00000030,-0.00000362,-0.00001226,0.00001426,0.00 000281,0.00000820,0.00004022,0.00001894,-0.00005553,-0.00001257,0.0000 8710,0.00928774,0.35747978,0.00223001,0.00069484,-0.00250321,0.0001930 7,0.00013826,0.00012932,0.00172636,0.00226896,0.00108429,0.00125301,-0 .00542670,-0.00507449,0.00052727,0.00018381,0.00023451,0.00002857,0.00 008338,-0.00000152,-0.00000139,0.00003891,-0.00001619,0.00004994,0.000 26056,-0.00003482,-0.00158286,-0.00002337,0.00010418,0.00000277,-0.000 00517,-0.00001128,-0.00001917,-0.00000787,-0.00004805,-0.00008199,-0.0 0011728,0.00011223,-0.00013683,-0.00001333,0.00011132,-0.00099931,-0.0 2357635,0.00175343,0.00051603,-0.00050447,0.00120303,-0.00006059,0.000 18403,-0.00019874,-0.00004178,-0.00001773,0.00003325,-0.00016554,-0.00 008656,0.00008150,0.00083772,0.00028290,0.00059577,-0.00361279,-0.0014 4289,-0.00447625,0.00245691,-0.03688484,-0.05775571,0.00279108,0.02579 393,0.00432034,0.00034033,0.00142788,-0.00048570,0.00041978,0.00010037 ,0.00022649,-0.00001675,-0.00003420,0.00018404,0.00001963,0.00005057,- 0.00003714,-0.00000059,-0.00001384,0.00003122,0.00000676,-0.00001112,- 0.00003743,0.00000561,-0.00003057,0.00003341,-0.00002449,0.00000896,-0 .00011001,-0.00000751,0.00000063,0.00002213,0.00000091,0.00000019,-0.0 0000327,-0.00002946,0.00004127,0.00000864,0.00008524,0.00005696,0.0001 3040,0.00005515,0.00002309,-0.00002256,-0.00712769,0.03683807,0.061210 22,-0.00204154,-0.00444002,0.00220315,0.00001316,0.00004560,0.00002725 ,-0.00005614,0.00002331,-0.00004317,0.00007118,-0.00022343,0.00004731, -0.00000926,0.00003521,-0.00004180,-0.00000249,0.00001499,-0.00001034, -0.00000170,0.00000483,0.00000281,0.00000600,-0.00001058,-0.00001610,0 .00501660,0.00072317,0.00117163,-0.00001966,-0.00000505,-0.00001204,0. 00000128,-0.00000945,-0.00000436,-0.00000118,0.00000306,0.00001298,0.0 0001862,-0.00001194,-0.00005556,0.00034662,0.00000126,-0.00031433,-0.0 0000729,-0.00015830,0.00024094,-0.00001955,0.00001887,-0.00000628,0.00 005351,-0.00009524,-0.00002360,-0.00001564,0.00016609,-0.00002319,0.00 011913,-0.00026985,0.00005262,-0.00004179,0.00018055,0.00004244,0.0010 8366,-0.00020334,0.00086356,0.00295421,0.00058152,0.00153539,-0.037340 93,-0.04543217,0.03611702,0.00170195,0.00179142,-0.00185191,-0.0016812 0,-0.00022725,-0.00062374,-0.00003715,0.00000662,0.00011846,-0.0003568 8,0.00008477,0.00002020,0.00002221,-0.00008316,0.00003018,0.00011422,0 .00002753,-0.00005559,-0.00001953,0.00010596,0.00009623,0.00006891,0.0 0001527,0.00003266,0.00000121,0.00000005,-0.00000019,0.00000225,-0.000 00149,0.00000342,-0.00000058,0.00000336,0.00000520,-0.00001668,-0.0000 0873,0.00001966,-0.00090545,0.00012240,-0.00032888,0.03027817,0.001515 84,0.00751388,-0.00486723,-0.00005994,-0.00009362,-0.00008001,0.000089 01,0.00006286,0.00007112,0.00004913,-0.00005034,-0.00011975,0.00001558 ,0.00004447,0.00000242,0.00000570,-0.00001030,-0.00001568,0.00000911,- 0.00002269,0.00000803,0.00001429,-0.00000191,-0.00002053,-0.00036079,- 0.00541355,0.00047164,-0.00001333,0.00001078,0.00006634,-0.00000057,0. 00000098,-0.00000005,-0.00000715,0.00002652,0.00001343,-0.00003824,-0. 00000549,0.00004004,-0.00012519,-0.00002611,-0.00000640,0.00011983,0.0 0001963,0.00008892,-0.00001541,-0.00002476,-0.00003258,0.00000950,0.00 011007,0.00006964,0.00000139,-0.00020686,0.00003587,0.00006964,0.00037 525,0.00008104,-0.00018744,-0.00022408,-0.00021119,-0.00021849,0.00071 696,0.00075839,0.00123305,-0.00142158,-0.00523686,-0.04422698,-0.25477 343,0.13773996,-0.00499945,-0.00665048,0.01762018,-0.00007012,0.000213 66,0.00043891,0.00004714,-0.00058722,0.00039995,0.00005642,0.00035277, -0.00018687,-0.00003954,0.00007097,0.00010310,-0.00001012,0.00005764,0 .00000949,0.00005411,-0.00002457,-0.00008534,0.00000122,0.00002949,-0. 00008176,-0.00000183,-0.00000001,0.00000009,-0.00000149,0.00000419,-0. 00000153,0.00000448,-0.00000602,-0.00000061,0.00000663,0.00000421,-0.0 0001916,0.00014145,0.00019403,-0.00017047,0.04696558,0.25890827,0.0023 0923,0.01773911,-0.00864977,0.00000739,0.00003208,0.00002028,-0.000064 14,0.00000070,-0.00012071,0.00020916,0.00024800,-0.00067960,0.00005614 ,0.00001436,0.00016996,0.00000488,0.00000180,-0.00001579,-0.00000258,- 0.00000949,0.00000351,0.00001499,-0.00000974,-0.00000924,0.00118629,-0 .00399872,0.00088344,-0.00001124,0.00000568,0.00001934,0.00000029,-0.0 0000392,-0.00000929,-0.00000595,0.00001920,0.00001589,-0.00000674,0.00 002955,-0.00001017,0.00005536,-0.00050300,0.00018198,-0.00009150,-0.00 001034,0.00003286,-0.00001439,0.00002051,0.00000235,0.00003587,-0.0000 5220,-0.00001750,-0.00000404,0.00012900,-0.00003499,-0.00001513,-0.000 23089,-0.00002892,0.00011874,0.00016271,0.00015759,0.00015477,0.001674 57,0.00076305,0.00201721,-0.00204586,-0.00456618,0.03654689,0.13964260 ,-0.14441587,-0.00287256,-0.00619760,0.01080030,-0.00047421,0.00098029 ,-0.00031503,0.00021474,-0.00098825,-0.00076319,-0.00010258,0.00022169 ,-0.00000403,0.00002532,-0.00006621,-0.00000237,0.00001267,0.00013008, -0.00005472,-0.00001375,0.00006925,0.00010169,0.00001496,0.00002716,-0 .00000343,0.00000041,-0.00000050,-0.00000111,-0.00000161,0.00000601,0. 00000035,0.00000583,0.00001062,0.00000971,-0.00001039,-0.00000217,0.00 001616,-0.00007725,0.00011501,-0.00050101,-0.03959769,-0.14615220,0.14 898468,-0.00020706,-0.00002209,0.00003953,-0.00002142,-0.00002701,-0.0 0002506,0.00001364,0.00001165,0.00001990,0.00000736,-0.00003084,0.0000 0812,0.00000437,0.00000977,-0.00000713,0.00000019,-0.00000122,-0.00000 579,0.00000061,-0.00000513,0.00000082,-0.00000133,-0.00000005,-0.00000 551,-0.00013971,-0.00009053,0.00023022,-0.00019449,-0.00004365,0.00007 152,0.00000005,0.00000010,0.00000104,-0.00000061,0.00000474,0.00000583 ,0.00000154,-0.00000449,0.00001407,-0.00005070,0.00003703,-0.00005705, 0.00004639,-0.00001847,0.00002650,-0.00000303,-0.00000169,-0.00001213, 0.00000462,0.00003406,0.00002534,-0.00000339,-0.00005413,0.00001032,0. 00001517,0.00009939,0.00002305,-0.00004234,-0.00005380,-0.00005720,0.0 0003323,-0.00006803,0.00011590,0.00022397,0.00002200,-0.00011413,0.000 06340,0.00014137,0.00003662,-0.00296754,-0.00035487,-0.00104308,0.0032 7566,-0.00325022,-0.00019157,-0.04376869,0.04197795,0.00932503,0.00284 974,0.00779656,0.00083999,0.00680574,0.00096323,0.00270170,-0.00112443 ,-0.00022168,-0.00001969,0.00609290,0.00002339,0.00177597,0.00037542,0 .00038870,0.00004456,0.00000013,0.00000011,0.00000003,0.00000128,0.000 00080,0.00000076,0.00000434,-0.00000346,-0.00000147,0.00000388,0.00000 108,-0.00000825,-0.00002610,0.00000261,-0.00000995,0.00074715,-0.00000 980,0.00041802,0.03263228,-0.00012224,0.00036469,0.00033045,-0.0000225 0,-0.00003456,-0.00003095,0.00003962,0.00003137,0.00004310,0.00000936, -0.00001423,-0.00000356,0.00000492,0.00000561,-0.00000388,0.00000222,- 0.00000018,-0.00000658,0.00000343,-0.00000391,0.00000169,0.00000123,-0 .00000085,-0.00000626,-0.00019784,0.00007453,0.00045624,0.00000922,-0. 00002974,-0.00014533,-0.00000012,-0.00000139,0.00000169,-0.00000329,0. 00000512,0.00000678,-0.00000602,-0.00000199,0.00001646,-0.00004260,0.0 0000677,-0.00004311,0.00005439,0.00000219,0.00004183,-0.00000317,-0.00 000908,-0.00001503,0.00000276,0.00004082,0.00002838,-0.00000149,-0.000 08443,0.00001593,0.00003225,0.00015962,0.00003848,-0.00008932,-0.00009 875,-0.00010158,-0.00000844,0.00000898,0.00016410,0.00013830,0.0000623 2,-0.00038762,-0.00000302,-0.00035473,-0.00067753,0.00001599,-0.000293 26,-0.00152157,0.00305173,-0.01471991,-0.00449891,0.04179116,-0.328312 93,-0.03195695,0.00114572,-0.00709289,0.00044766,0.00101950,0.00176110 ,-0.00141450,-0.00023777,0.00046446,0.00029373,-0.00007060,-0.00021475 ,0.00375881,0.00008132,-0.00032938,0.00010934,-0.00000058,0.00000010,- 0.00000015,-0.00000086,0.00000087,0.00000057,0.00000108,-0.00000252,0. 00000181,0.00000348,0.00000115,-0.00000905,0.00000099,0.00000908,-0.00 002486,0.00027268,0.00073903,-0.00105265,-0.04639715,0.34791871,0.0000 5600,-0.00014720,-0.00020422,0.00006265,0.00009295,0.00008401,-0.00009 499,-0.00006626,-0.00009451,-0.00003458,0.00002816,0.00003379,-0.00000 958,-0.00001787,-0.00000363,-0.00000826,0.00000316,0.00002216,-0.00001 167,0.00001842,-0.00000733,-0.00001581,0.00000365,0.00002434,-0.000031 33,-0.00012936,0.00014969,0.00003774,0.00013795,-0.00043407,0.00000044 ,0.00000349,-0.00000169,0.00000867,-0.00002276,-0.00002078,0.00003661, 0.00000266,-0.00003446,0.00008468,-0.00001898,0.00008675,-0.00013511,- 0.00001698,-0.00009693,0.00001285,0.00002214,0.00003572,-0.00001335,-0 .00010749,-0.00007615,-0.00000026,0.00020959,-0.00003680,-0.00007793,- 0.00038967,-0.00008920,0.00021142,0.00023706,0.00023693,0.00002126,0.0 0006026,-0.00016828,-0.00003978,-0.00014502,0.00026319,0.00007805,0.00 036349,-0.00101340,-0.00085892,-0.00037105,0.00053445,-0.00386396,0.02 346147,0.00812154,0.00943832,-0.03099105,-0.06154103,0.00438097,-0.029 98726,-0.00041880,0.00273860,-0.00120641,-0.00419019,-0.00008023,0.000 21678,-0.00095760,0.00193889,0.00281345,-0.00361281,0.00023433,-0.0014 2273,0.00013154,0.00000232,-0.00000017,0.00000054,0.00000470,-0.000002 95,-0.00000047,-0.00000386,0.00000669,-0.00000252,-0.00000668,-0.00000 361,0.00002042,-0.00000916,-0.00000019,0.00001930,0.00037304,-0.000782 30,-0.00196895,-0.01288552,0.03681995,0.06401659,0.00001425,0.00002787 ,0.00000581,0.00000156,0.00000403,0.00000365,-0.00001120,-0.00000757,- 0.00000821,-0.00000441,0.00000181,0.00000307,0.00000047,0.00000002,0.0 0000062,-0.00000153,-0.00000009,0.00000193,-0.00000201,0.00000204,-0.0 0000161,-0.00000363,0.00000064,0.00000202,-0.00023437,0.00006261,0.000 08933,0.00045548,0.00002276,0.00014188,0.00000023,0.00000098,0.0000008 7,0.00000051,-0.00000312,-0.00000206,0.00000775,0.00000117,-0.00000206 ,0.00001109,-0.00000363,0.00001233,-0.00001103,-0.00000142,-0.00000457 ,0.00000362,0.00000180,0.00000155,-0.00000112,-0.00000350,-0.00000122, 0.00000020,0.00001122,-0.00000313,-0.00000943,-0.00002343,-0.00000505, 0.00002183,0.00001716,0.00001760,0.00000923,0.00001490,0.00000394,-0.0 0004639,-0.00006061,-0.00000907,0.00000097,-0.00001035,0.00000050,0.00 026332,-0.00036660,0.00008437,0.00686472,0.00148929,0.00272532,0.00319 285,-0.00497800,0.00554629,-0.04136932,-0.01545060,0.02594745,0.003632 23,0.00317209,-0.00350292,0.00578263,0.00157312,0.00134418,-0.00108552 ,0.00011771,-0.00008889,-0.00355882,-0.00040601,-0.00116590,0.00000054 ,0.00000004,0.00000012,0.00000132,-0.00000018,0.00000033,0.00000074,0. 00000009,-0.00000068,0.00000068,0.00000012,-0.00000008,-0.00000128,0.0 0000095,0.00000008,0.00000678,0.00000615,0.00000026,-0.00406573,-0.000 58739,-0.00116826,0.03052230,0.00000560,-0.00001924,-0.00002496,0.0000 0332,0.00000415,0.00000447,-0.00000256,-0.00000207,-0.00000272,-0.0000 0109,0.00000110,-0.00000277,0.00000013,0.00000052,0.00000140,-0.000000 80,-0.00000042,0.00000189,-0.00000081,0.00000089,-0.00000041,-0.000000 69,0.00000046,0.00000205,0.00004232,-0.00004726,-0.00026524,0.00018599 ,-0.00001976,-0.00057612,0.00000027,0.00000074,-0.00000044,0.00000075, -0.00000133,-0.00000187,0.00000257,0.00000065,-0.00000363,0.00000593,0 .00000104,0.00000695,-0.00000702,0.00000175,-0.00000410,0.,0.00000007, 0.00000186,-0.00000098,-0.00000532,-0.00000486,0.00000033,0.00000903,- 0.00000177,-0.00000281,-0.00001630,-0.00000276,0.00000679,0.00000923,0 .00000875,0.00000953,-0.00000257,-0.00003583,0.00000514,0.00002997,0.0 0000291,0.00000055,0.00003368,0.00004059,0.00001902,0.00051454,-0.0002 6305,0.00141033,-0.00001879,-0.00260456,0.00153518,0.01104645,-0.01059 467,-0.01533512,-0.17405426,0.13835063,-0.00328472,-0.01452358,0.02378 881,0.00175521,-0.00474175,-0.00240242,0.00007072,-0.00023329,-0.00073 160,-0.00083240,0.00061012,0.00131841,0.00000016,-0.00000005,0.0000000 6,0.00000034,0.00000002,-0.00000011,-0.00000002,0.00000037,-0.00000037 ,-0.00000054,-0.00000016,0.00000125,0.00000018,-0.00000032,0.00000058, 0.00000075,-0.00000621,-0.00001196,-0.00061785,0.00078819,0.00016442,0 .01530056,0.18123381,0.00001374,-0.00006088,-0.00004972,-0.00002745,-0 .00003774,-0.00003517,0.00002953,0.00002144,0.00002966,0.00001321,-0.0 0002146,-0.00001079,0.00000408,0.00001005,0.00000382,0.00000351,-0.000 00201,-0.00001109,0.00000446,-0.00001023,0.00000417,0.00000871,-0.0000 0219,-0.00001316,0.00006138,-0.00021551,-0.00046878,0.00006629,0.00014 446,0.00010981,-0.00000004,-0.00000169,-0.00000017,-0.00000395,0.00001 267,0.00000981,-0.00001968,-0.00000168,0.00001360,-0.00003094,0.000028 07,-0.00003692,0.00005631,-0.00000533,0.00003357,-0.00000270,-0.000004 19,-0.00001514,0.00000528,0.00004572,0.00003493,-0.00000117,-0.0000792 7,0.00001245,0.00002509,0.00014391,0.00003149,-0.00006957,-0.00008520, -0.00008223,0.00000911,-0.00007625,0.00003198,0.00003982,0.00012469,-0 .00012113,0.00003740,-0.00003780,-0.00009023,-0.00004340,0.00133802,-0 .00007582,0.00263713,-0.00301495,-0.00287948,0.00232016,0.01902088,-0. 01630842,0.02577483,0.13959072,-0.22366103,-0.00019875,-0.00615813,0.0 0717033,0.00131869,-0.00155023,0.00103676,-0.00013409,-0.00079101,-0.0 0008908,-0.00096701,-0.00049521,0.00065187,-0.00000088,0.00000003,-0.0 0000026,-0.00000150,0.00000156,0.00000023,0.00000238,-0.00000285,0.000 00085,0.00000384,0.00000167,-0.00000931,-0.00000286,-0.00000220,0.0000 0105,0.00000009,0.00000654,-0.00001073,-0.00112970,-0.00019083,0.00076 248,-0.02965579,-0.14741417,0.23372999,0.00004119,0.00002406,0.0000518 2,0.00000037,0.00000414,0.00000336,-0.00002099,-0.00001567,-0.00001890 ,-0.00001004,-0.00000762,0.00000665,0.00000022,-0.00000047,-0.00000516 ,-0.00000174,-0.00000164,0.00000127,-0.00000285,0.00000024,-0.00000208 ,-0.00000406,0.00000042,0.00000159,0.00005398,-0.00000607,0.00005057,0 .00045491,0.00008979,0.00010355,0.00000017,0.00000191,0.00000100,0.000 00119,-0.00000175,-0.00000136,0.00000907,0.00000309,-0.00000105,0.0000 0767,0.00000343,0.00001359,-0.00001319,-0.00000088,-0.00000542,0.00000 044,0.00000027,0.00000226,0.00000212,-0.00000673,-0.00000252,0.0000009 2,0.00001613,-0.00000281,-0.00001341,-0.00002925,-0.00000900,0.0000355 4,0.00002908,0.00003039,0.00000620,0.00001564,-0.00001961,-0.00002993, 0.00000807,0.00001061,-0.00021468,0.00002199,0.00005097,0.00001239,0.0 0031274,-0.00012129,0.00698204,0.00096225,0.00280625,-0.00098453,-0.00 023246,-0.00000737,0.00586267,0.00010219,0.00185455,0.00375960,-0.0037 7829,-0.00004911,-0.04478747,0.04097099,0.00990417,0.00331990,0.007477 22,0.00085181,-0.00349171,-0.00061996,-0.00102877,0.00000061,0.0000000 7,0.00000026,0.00000146,-0.00000008,0.00000018,0.00000061,-0.00000001, -0.00000063,-0.00000022,-0.00000016,0.00000053,0.00000634,0.00000195,0 .00000598,0.00001007,-0.00000431,-0.00000008,-0.00090802,-0.00008416,- 0.00021901,0.00043319,-0.00016253,0.00004292,0.03360892,0.00000240,-0. 00003768,-0.00001004,-0.00001929,-0.00002676,-0.00002497,0.00002398,0. 00001806,0.00002510,0.00001065,-0.00000895,-0.00000771,0.00000251,0.00 000468,0.00000298,0.00000242,-0.00000042,-0.00000763,0.00000328,-0.000 00563,0.00000239,0.00000525,-0.00000109,-0.00000816,0.00002224,-0.0000 2882,-0.00002807,-0.00007208,0.00025551,0.00044929,-0.00000012,-0.0000 0156,0.00000023,-0.00000259,0.00000709,0.00000701,-0.00001213,-0.00000 152,0.00001009,-0.00002534,0.00001028,-0.00002801,0.00004143,-0.000002 74,0.00002596,-0.00000223,-0.00000400,-0.00001042,0.00000348,0.0000322 5,0.00002381,-0.00000135,-0.00005933,0.00001029,0.00001944,0.00010993, 0.00002468,-0.00005498,-0.00006560,-0.00006533,-0.00000251,-0.00003840 ,0.00004482,0.00001324,0.00002207,-0.00005177,0.00002828,-0.00003896,- 0.00017669,-0.00006014,-0.00020552,0.00032126,0.00094406,0.00149409,-0 .00115501,-0.00019321,0.00060652,0.00005911,-0.00009820,-0.00015839,0. 00357894,0.00298496,-0.01361488,-0.00502792,0.04068455,-0.33126301,-0. 03849281,0.00089437,-0.00504851,0.00055744,-0.00023981,0.00027180,-0.0 0098075,-0.00000058,0.00000002,-0.00000023,-0.00000114,0.00000085,0.00 000033,0.00000172,-0.00000210,0.00000083,0.00000280,0.00000110,-0.0000 0712,-0.00000021,-0.00000088,-0.00000312,0.00000338,0.00000064,0.00000 581,-0.00008591,-0.00007316,-0.00005246,0.00018595,-0.00064305,-0.0003 0015,-0.04448683,0.34779080,-0.00000806,-0.00009666,-0.00001442,-0.000 01919,-0.00003011,-0.00002623,0.00004255,0.00003624,0.00004867,0.00001 625,-0.00000242,-0.00001481,0.00000375,0.00000473,0.00000446,0.0000012 5,0.00000095,-0.00000534,0.00000327,-0.00000315,0.00000256,0.00000542, -0.00000032,-0.00000511,-0.00001221,0.00005951,0.00005570,0.00017670,- 0.00026418,-0.00016164,0.00000013,-0.00000213,-0.00000032,-0.00000172, 0.00000514,0.00000514,-0.00001254,-0.00000398,0.00000885,-0.00003354,0 .00000639,-0.00004426,0.00005741,-0.00000330,0.00003718,-0.00000159,-0 .00000608,-0.00001178,-0.00000245,0.00003797,0.00002362,-0.00000293,-0 .00008174,0.00001374,0.00002926,0.00015801,0.00004017,-0.00009204,-0.0 0010221,-0.00010545,-0.00000721,-0.00005905,0.00006523,0.00003243,0.00 003681,-0.00010629,0.00008663,-0.00010777,-0.00051216,0.00001409,-0.00 120525,0.00050407,0.00286286,-0.00105031,-0.00437374,-0.00004736,0.000 16599,-0.00094383,0.00190934,0.00278235,-0.00350777,-0.00335600,0.0247 9181,0.00617507,0.01010857,-0.03989783,-0.06349303,0.00409235,-0.02878 728,0.00018091,-0.00119958,0.00079829,0.00120933,-0.00000044,-0.000000 12,-0.00000028,-0.00000105,0.00000064,0.00000017,0.00000265,-0.0000025 8,0.00000066,0.00000423,0.00000086,-0.00000989,0.00000349,-0.00000472, -0.00000956,0.00000436,-0.00000669,0.00001227,-0.00022305,-0.00007825, 0.00006999,-0.00011922,0.00121119,0.00035611,-0.01310923,0.04146759,0. 06372997,0.00015784,-0.00014534,0.00009682,-0.00003161,-0.00004396,-0. 00003941,0.00000576,0.00000857,0.00001050,-0.00000297,-0.00003810,-0.0 0000454,0.00001049,0.00000775,-0.00000341,0.00000330,-0.00000406,-0.00 000797,0.00000063,-0.00000816,-0.00000058,-0.00000891,-0.00000389,-0.0 0000833,-0.00011121,0.00061431,0.00034777,-0.00018862,0.00005779,-0.00 000577,-0.00000078,0.00000087,0.00000269,-0.00000458,0.00000745,0.0000 0652,0.00001010,0.00001180,0.00002577,-0.00006403,0.00001316,-0.000019 73,0.00004396,-0.00000459,0.00003705,-0.00000649,-0.00000839,-0.000016 32,0.00000395,0.00004945,0.00003509,0.00000012,-0.00009607,0.00001381, 0.00001567,0.00017503,0.00003910,-0.00004277,-0.00007718,-0.00006863,0 .00005076,-0.00000093,0.00001531,-0.00021247,-0.00009583,0.00005143,0. 00011677,-0.00023278,-0.00017734,-0.00326092,-0.00024806,-0.00044250,0 .00447944,0.00260447,-0.00383485,0.00569837,0.00160750,0.00153733,-0.0 0114431,0.00002636,-0.00025165,0.00692505,0.00142312,0.00252550,0.0032 8561,-0.00476480,0.00579864,-0.04300955,-0.01697646,0.02595070,0.00035 394,-0.00020364,0.00031157,0.00000057,0.00000035,0.00000010,0.00000096 ,0.00000163,0.00000076,0.00000537,-0.00000346,-0.00000175,0.00000483,0 .00000222,-0.00001230,0.00003036,0.00000295,0.00003830,-0.00006414,-0. 00002932,-0.00003124,0.00031993,0.00019501,-0.00015012,-0.00082232,-0. 00011188,-0.00018909,-0.00412838,-0.00052173,-0.00120868,0.03157879,0. 00002174,0.00063253,0.00015587,0.00005591,0.00008692,0.00007708,-0.000 10515,-0.00007614,-0.00010040,-0.00002600,0.00003639,0.00001890,-0.000 00468,-0.00001501,-0.00000999,-0.00000731,0.00000172,0.00001839,-0.000 01020,0.00001301,-0.00000482,-0.00000920,0.00000142,0.00001717,-0.0003 3153,0.00036150,0.00075557,0.00002855,-0.00023290,-0.00010148,0.000000 83,0.00000256,-0.00000259,0.00000792,-0.00001565,-0.00001686,0.0000120 9,-0.00000213,-0.00002737,0.00005893,0.00000166,0.00001537,-0.00010225 ,-0.00005043,-0.00010180,0.00001844,0.00002975,0.00003346,-0.00001703, -0.00009358,-0.00006383,-0.00000586,0.00020271,-0.00003542,-0.00008484 ,-0.00038449,-0.00009547,0.00022364,0.00024030,0.00024300,-0.00004160, -0.00001831,0.00008377,0.00018796,0.00029508,-0.00095366,-0.00003722,- 0.00005399,0.00014206,-0.00074322,-0.00023343,0.00150557,-0.00334668,- 0.01504953,0.02398001,0.00168782,-0.00479923,-0.00221582,0.00009239,-0 .00039750,-0.00074562,0.00140583,0.00026058,-0.00277879,0.00168395,0.0 1122180,-0.01091953,-0.01663008,-0.17447913,0.13910950,0.00008764,0.00 059738,-0.00049045,0.00000182,-0.00000010,0.00000053,0.00000405,-0.000 00261,-0.00000107,-0.00000233,0.00000512,-0.00000365,-0.00000225,-0.00 000230,0.00001501,0.00001118,0.00001758,-0.00001304,-0.00001440,0.0000 9263,0.00005331,-0.00015373,-0.00077103,0.00121289,-0.00011282,0.00004 879,0.00007181,-0.00060854,0.00070645,0.00023373,0.01680655,0.18181738 ,0.00004747,0.00012075,-0.00005639,0.00004341,0.00005993,0.00005607,-0 .00004346,-0.00002209,-0.00002430,-0.00001633,0.00003971,0.00002522,-0 .00000527,-0.00001344,-0.00000188,-0.00000674,0.00000278,0.00001639,-0 .00000794,0.00001297,-0.00000435,-0.00001035,0.00000412,0.00001747,0.0 0045477,-0.00199798,-0.00109861,0.00002573,-0.00025497,-0.00016057,0.0 0000087,0.00000229,-0.00000219,0.00000729,-0.00001598,-0.00001447,0.00 001542,-0.00000510,-0.00002038,0.00003050,0.00000015,-0.00001428,-0.00 005521,-0.00003886,-0.00006022,0.00001466,0.00001804,0.00002213,-0.000 02245,-0.00005940,-0.00004816,-0.00000642,0.00011580,-0.00002105,-0.00 004612,-0.00021329,-0.00004281,0.00009821,0.00011532,0.00010334,-0.000 02110,-0.00005648,0.00008735,0.00002142,-0.00001626,-0.00037399,0.0000 0912,0.00026258,0.00012659,-0.00052539,0.00005337,-0.00074608,-0.00053 130,-0.00317566,0.00793278,0.00143398,-0.00168075,0.00087188,-0.000190 96,-0.00076609,-0.00004626,0.00260120,-0.00245673,-0.00249563,0.002664 21,0.01806377,-0.01627891,0.02556209,0.14058578,-0.22293953,0.00013704 ,0.00086916,-0.00069937,0.00000170,-0.00000009,0.00000037,0.00000299,- 0.00000231,-0.00000044,-0.00000048,0.00000350,-0.00000215,0.00000022,- 0.00000169,0.00000768,0.00003116,-0.00000228,-0.00004727,-0.00001134,0 .00005512,0.00001317,0.00006042,-0.00040457,0.00035262,-0.00019586,0.0 0004390,-0.00005444,-0.00119389,-0.00017781,0.00080496,-0.03037449,-0. 14906948,0.23480994,-0.00002930,0.00008548,-0.00015208,0.00014334,0.00 012621,0.00013503,0.00158953,0.00122416,0.00114543,-0.00755833,-0.0028 6160,0.00043846,-0.00023811,-0.00173697,0.00078442,-0.00026248,0.00053 137,0.00061256,-0.00002857,0.00030411,-0.00044266,0.00158307,0.0111583 8,0.00326804,-0.00003567,-0.00006264,-0.00012974,0.00000184,-0.0000043 8,-0.00001172,0.00003463,0.00018823,-0.00013632,0.00052245,-0.00094848 ,0.00169825,-0.06615384,-0.06745099,-0.01007087,-0.00623024,-0.0275272 3,-0.00304426,0.00160817,0.00007438,0.00059230,0.00002006,-0.00006314, -0.00030132,-0.00001174,-0.00010433,0.00004376,-0.00006320,0.00004129, 0.00005260,0.00056532,0.00016227,0.00045915,-0.00315993,-0.00102110,-0 .00246855,0.00065323,-0.00047162,-0.00108568,-0.00008070,-0.00002172,0 .00034179,0.00008935,-0.00000857,-0.00024434,-0.00003458,0.00015574,0. 00010441,-0.00000594,0.00000294,-0.00002226,0.00001069,-0.00001150,-0. 00000381,-0.00000174,0.00000093,0.00000321,0.00000589,-0.00001195,-0.0 0000648,-0.00000180,0.00000457,-0.00001313,0.00000876,0.00001035,0.000 00805,-0.00000370,0.00000535,0.00001240,-0.00007003,-0.00002079,0.0000 1057,-0.00000609,-0.00009549,-0.00010802,0.00008273,0.00004885,0.00011 677,0.00000021,0.00001606,0.00003002,-0.00033260,0.00014670,0.00073689 ,0.00000907,-0.00000633,0.00000618,-0.00000089,-0.00000086,0.00000426, 0.00000083,0.00000046,-0.00000198,0.00000103,-0.00000139,-0.00000057,- 0.00000029,0.00000420,0.00000546,0.07211600,0.00000133,0.00003752,-0.0 0003986,-0.00000952,0.00003464,0.00003407,0.00141601,-0.00286277,-0.00 029443,0.00001103,0.00094394,-0.00026761,0.00021616,0.00030155,0.00012 393,0.00005971,0.00013293,0.00010635,-0.00039405,0.00111669,0.00199535 ,0.00032719,-0.00897833,-0.00412963,0.00003649,0.00001044,-0.00012040, 0.00000041,0.00000018,0.00000109,0.00032617,0.00002756,0.00003408,-0.0 0059113,0.00107815,-0.00024525,-0.06911914,-0.30750938,-0.03674633,-0. 00094617,-0.00175805,0.00083041,-0.00009827,0.00028129,-0.00013968,-0. 00001513,-0.00008812,-0.00004909,0.00008182,-0.00007691,0.00000439,0.0 0002683,0.00024128,-0.00008491,-0.00029825,-0.00048547,-0.00008242,0.0 0106733,0.00088172,0.00081225,0.00018176,0.00032589,-0.00033199,0.0000 4322,-0.00005703,0.00029343,-0.00001246,0.00003412,0.00007282,-0.00000 129,-0.00010215,0.00004593,-0.00000766,-0.00000495,-0.00002074,-0.0000 0042,-0.00000137,0.00001068,0.00000339,-0.00000426,-0.00000437,-0.0000 0189,0.00000415,0.00000273,-0.00000012,0.00000079,0.00000053,0.0000046 8,0.00000434,0.00000358,0.00000030,-0.00000057,-0.00000184,-0.00008947 ,0.00001338,0.00000503,-0.00000793,0.00004230,0.00010418,0.00000796,0. 00001277,-0.00001670,-0.00000856,-0.00000524,0.00001018,0.00007146,0.0 0032438,-0.00010364,-0.00000719,0.00000148,-0.00000141,-0.00000044,0.0 0000010,-0.00000123,-0.00000071,-0.00000013,0.00000020,-0.00000059,0.0 0000021,-0.00000019,-0.00000252,0.00000085,-0.00000103,0.07183254,0.32 900170,-0.00000851,0.00000794,0.00014517,0.00002924,-0.00001028,0.0000 1660,0.00046272,-0.00009172,0.00001310,0.00255984,0.00075789,0.0005473 9,0.00027603,0.00037556,0.00016342,0.00154211,-0.00069792,-0.00248710, -0.00012112,-0.00055130,0.00369207,-0.00506014,-0.04124895,-0.01349839 ,0.00002386,-0.00005993,-0.00005181,0.00000129,-0.00000445,-0.00000922 ,-0.00010422,-0.00114431,-0.00028434,-0.00126827,0.00434608,-0.0028120 8,-0.00658631,-0.02499485,-0.05288036,-0.00267691,0.00438481,0.0002958 3,0.00017352,-0.00029229,0.00015621,-0.00002676,0.00000275,0.00004369, -0.00003957,0.00003330,-0.00001045,-0.00001719,-0.00015912,0.00003778, 0.00011578,0.00026815,0.00007370,-0.00075407,-0.00016659,-0.00030009,0 .00031143,0.00060081,-0.00034395,0.00010500,-0.00008666,0.00013055,0.0 0001660,-0.00004469,-0.00003712,-0.00002703,0.00005364,-0.00004104,-0. 00000171,0.00001384,0.00003978,-0.00000155,-0.00000199,-0.00001931,0.0 0000086,0.00000278,0.00000813,0.00000353,-0.00000612,-0.00001510,-0.00 000029,-0.00000015,0.00000693,-0.00000324,-0.00000825,-0.00002226,-0.0 0000292,0.00000469,0.00001293,0.00000094,0.00008899,0.00006080,0.00005 562,-0.00019182,-0.00002429,-0.00000400,-0.00002556,-0.00003645,0.0000 0388,0.00000099,-0.00000593,0.00037177,-0.00000876,-0.00022875,-0.0000 0086,-0.00000183,-0.00000262,0.00000056,-0.00000236,0.00000528,0.00000 076,0.00000017,-0.00000139,0.00000219,-0.00000146,-0.00000285,0.000005 39,0.00000494,0.00000226,0.00403283,0.04029809,0.06328431,-0.00013214, -0.00011759,-0.00004905,-0.00011526,-0.00005438,-0.00023940,0.00037988 ,0.00004304,0.00045911,0.00319123,0.00145319,-0.00018832,0.00047379,0. 00009461,0.00003578,-0.00004411,-0.00012745,0.00020521,0.00056537,0.00 097685,0.00225778,0.00542275,-0.00687945,0.00935148,0.00011316,0.00002 570,-0.00044141,-0.00000405,0.00000534,0.00001539,-0.00038079,-0.00032 174,0.00074879,0.00048404,-0.00061303,-0.00045542,-0.11685031,0.080864 52,-0.08977142,-0.02278517,0.01863419,-0.01502920,-0.00515325,-0.00076 548,0.00018960,0.00002291,0.00084256,0.00055388,-0.00012893,0.00056696 ,-0.00032495,-0.00038312,0.00006241,-0.00033582,0.00003104,-0.00104223 ,-0.00017647,0.00004791,-0.00057063,-0.00007518,0.00085265,-0.00022573 ,-0.00260708,-0.00004147,0.00008741,0.00083355,-0.00007642,0.00021699, 0.00064293,-0.00005599,-0.00067227,0.00004429,-0.00000955,-0.00001545, -0.00002410,-0.00001096,0.00001425,0.00003246,0.00001047,-0.00001509,- 0.00001948,-0.00001297,0.00002730,0.00000847,0.00000238,-0.00000508,0. 00002113,0.00000266,-0.00000744,-0.00000440,0.00000692,-0.00000563,-0. 00001862,-0.00021876,0.00007853,0.00010317,-0.00000914,-0.00007729,-0. 00014302,-0.00015458,-0.00007716,0.00007170,0.00008174,-0.00001737,-0. 00006538,-0.00013062,-0.00003523,-0.00007985,-0.00000714,0.00001061,-0 .00001855,0.00000248,0.00000307,-0.00000746,-0.00000120,-0.00000034,0. 00000259,-0.00000160,0.00000136,0.00000169,0.00000179,-0.00000454,-0.0 0000422,0.00526355,-0.00410289,0.00660889,0.12975083,0.00000059,0.0000 3089,0.00010912,0.00004827,-0.00000842,0.00003167,0.00113389,-0.000255 63,0.00045070,-0.00027520,0.00106189,-0.00038330,0.00010498,0.00020570 ,-0.00004330,-0.00012532,0.00042953,0.00028424,-0.00036445,-0.00062073 ,0.00025358,-0.00493512,0.00726218,-0.00934182,-0.00001073,-0.00006614 ,-0.00010945,0.00000054,-0.00000384,-0.00000853,0.00004750,0.00018395, -0.00091073,-0.00035933,0.00006805,-0.00051984,0.08247764,-0.14237753, 0.09903001,-0.00514176,0.00155782,-0.00143640,-0.00080572,0.00073706,- 0.00012459,0.00007155,-0.00007103,-0.00017961,-0.00006239,0.00011824,- 0.00006515,-0.00006219,-0.00012693,0.00003046,0.00014447,0.00015327,0. 00019468,-0.00098037,-0.00058618,-0.00081793,0.00027985,-0.00014262,-0 .00060390,0.00014313,0.00003075,0.00002644,0.00002418,-0.00004905,-0.0 0008186,0.00000849,0.00006553,-0.00002196,-0.00001391,0.00000787,0.000 02208,0.00000177,-0.00000320,-0.00001461,0.00000037,0.00000230,0.00000 466,0.00000222,-0.00000744,-0.00001366,-0.00000556,-0.00000092,-0.0000 0013,0.00000905,-0.00000271,-0.00001336,-0.00000071,0.00000421,0.00001 141,0.00023367,-0.00004335,-0.00000636,0.00033644,-0.00004212,-0.00001 766,-0.00006442,0.00002732,0.00001995,0.00003899,0.00000132,-0.0000325 4,0.00003526,-0.00001274,0.00003329,0.00000338,-0.00000119,-0.00000199 ,0.00000169,-0.00000117,0.00000439,0.00000094,0.00000028,-0.00000128,0 .00000234,-0.00000139,-0.00000188,0.00000481,0.00000339,0.00000332,0.0 1630652,-0.01291964,0.01855592,-0.08825537,0.14539242,-0.00001101,0.00 013802,0.00004319,0.00008615,-0.00003285,0.00005377,0.00032779,-0.0001 8437,0.00021625,-0.00017245,-0.00002841,0.00001067,0.00007992,-0.00018 615,0.00002564,0.00039480,0.00068998,-0.00128013,-0.00257747,-0.004445 57,-0.00212198,-0.01019824,0.01995123,-0.02977362,0.00005378,-0.000025 72,-0.00018192,0.00000076,-0.00000177,-0.00000393,0.00098549,0.0001430 9,-0.00189405,-0.00037511,0.00181463,0.00225630,-0.08413179,0.09260149 ,-0.15062206,0.00200015,-0.00307476,0.00414350,0.00113869,0.00140967,- 0.00055752,0.00034752,-0.00040094,0.00039206,-0.00031389,0.00020146,0. 00011781,-0.00000560,-0.00022470,0.00014338,-0.00004204,0.00019513,0.0 0004981,-0.00023417,-0.00046639,-0.00023005,0.00076853,-0.00068784,0.0 0080494,-0.00022686,-0.00013885,0.00034314,-0.00000107,0.00005655,-0.0 0000283,-0.00001576,-0.00006019,0.00002195,-0.00001037,0.00001083,0.00 001779,0.00000513,0.00000281,-0.00000849,-0.00000464,0.00000430,-0.000 00076,0.00000659,-0.00000032,-0.00000255,-0.00000600,-0.00000175,0.000 00271,0.00000516,-0.00001004,-0.00000453,-0.00000198,0.00000238,0.0000 0506,0.00053011,-0.00030849,-0.00015449,-0.00015736,-0.00050507,-0.000 25855,0.00005423,-0.00001016,-0.00007538,0.00009073,0.00000161,-0.0000 9415,0.00011794,-0.00000902,-0.00002713,0.00000041,-0.00000118,-0.0000 0339,0.00000047,-0.00000095,0.00000248,0.00000033,0.00000010,-0.000000 51,0.00000079,-0.00000029,-0.00000006,-0.00000146,0.00000318,0.0000035 3,0.00360091,-0.00210655,0.00437898,0.08789091,-0.10431408,0.17426512\ \-0.00000525,-0.00000557,0.00000234,0.00000754,0.00000166,0.00000359,0 .00000334,0.00000317,-0.00000010,0.00000048,-0.00001324,0.00000739,0.0 0000278,0.00000081,-0.00000199,-0.00000432,-0.00001199,-0.00000024,-0. 00001371,0.00000717,-0.00000765,0.00001021,-0.00000456,-0.00000480,0.0 0000433,-0.00000120,-0.00000834,-0.00000149,0.00000234,0.00000318,0.00 001134,0.00000550,0.00001726,-0.00000157,-0.00000044,-0.00000692,-0.00 000150,-0.00000163,0.00000537,0.00000289,0.00002238,-0.00001543,0.0000 0653,-0.00002044,0.00001346,0.00000166,0.00001215,-0.00000438,-0.00000 934,-0.00001354,-0.00000784,0.00000231,0.00001094,-0.00000042,0.000005 25,-0.00000832,0.00000479,-0.00001154,0.00001045,-0.00000930,-0.000002 42,-0.00000642,0.00000175,0.00000296,0.00001062,0.00000856,0.00000165, 0.00000359,-0.00000530,-0.00000263,-0.00000356,0.00000716,-0.00000105, 0.00000247,0.00000071,0.00000318,-0.00000293,-0.00000576,-0.00000291,0 .00000383,0.00000663,0.00000059,-0.00000249,-0.00000157,-0.00000138,0. 00000525,0.00000060,-0.00000177,-0.00000368,-0.00000310,-0.00000119,-0 .00000005,-0.00000363,0.00000026,-0.00000123,0.00000099,-0.00000009,0. 00000013,0.00000336,-0.00000187,-0.00000100,0.00000086,-0.00000084,-0. 00000345,0.00000095,-0.00000085,-0.00000038,-0.00000016,-0.00000090,-0 .00000015,0.00000004,-0.00000002,0.00000180,-0.00000025,-0.00000045,0. 00000177,-0.00000097,-0.00000083,-0.00000071,-0.00000036,-0.00000064,0 .00000083,-0.00000074,0.00000107,-0.00000055,0.00000036,0.00000018,0.0 0000067,-0.00000013\\\@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 15 hours 16 minutes 18.7 seconds. Elapsed time: 0 days 3 hours 49 minutes 17.6 seconds. File lengths (MBytes): RWF= 2383 Int= 0 D2E= 0 Chk= 60 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 17:57:02 2023.