Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_methanol.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-36866.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= 36868. 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=methanol) ------------------------------------------------------------------ 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=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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. Restarting incremental Fock formation. Error on total polarization charges = 0.02482 SCF Done: E(RB3LYP) = -1755.13108300 A.U. after 23 cycles NFock= 23 Conv=0.37D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93168 -24.69949 -24.69420 -19.16815 -14.41735 Alpha occ. eigenvalues -- -14.35967 -14.35454 -14.33415 -14.32273 -10.29728 Alpha occ. eigenvalues -- -10.28261 -10.26915 -10.26290 -10.26083 -10.25944 Alpha occ. eigenvalues -- -10.25238 -10.25093 -10.24595 -10.23817 -10.23436 Alpha occ. eigenvalues -- -10.23216 -10.22614 -10.22229 -10.21340 -10.21273 Alpha occ. eigenvalues -- -10.20945 -10.20509 -10.19725 -10.18916 -10.16324 Alpha occ. eigenvalues -- -8.01640 -5.97878 -5.97506 -5.97336 -1.23821 Alpha occ. eigenvalues -- -1.22979 -1.09876 -1.07873 -1.01219 -0.93630 Alpha occ. eigenvalues -- -0.92684 -0.89972 -0.88392 -0.86486 -0.84951 Alpha occ. eigenvalues -- -0.84665 -0.81984 -0.78739 -0.78414 -0.76167 Alpha occ. eigenvalues -- -0.75472 -0.73397 -0.68570 -0.67421 -0.64764 Alpha occ. eigenvalues -- -0.64601 -0.63277 -0.62562 -0.61699 -0.60823 Alpha occ. eigenvalues -- -0.59190 -0.58003 -0.56505 -0.55919 -0.55066 Alpha occ. eigenvalues -- -0.54215 -0.53033 -0.51798 -0.51368 -0.50635 Alpha occ. eigenvalues -- -0.49288 -0.48566 -0.48218 -0.47538 -0.47155 Alpha occ. eigenvalues -- -0.46372 -0.46031 -0.45483 -0.45018 -0.44803 Alpha occ. eigenvalues -- -0.44249 -0.44070 -0.43193 -0.42926 -0.42343 Alpha occ. eigenvalues -- -0.42247 -0.40313 -0.39995 -0.39508 -0.38874 Alpha occ. eigenvalues -- -0.38477 -0.37992 -0.37677 -0.36527 -0.35805 Alpha occ. eigenvalues -- -0.35123 -0.33685 -0.33333 -0.32749 -0.32153 Alpha occ. eigenvalues -- -0.31061 -0.30302 -0.28997 -0.28639 -0.27321 Alpha occ. eigenvalues -- -0.26937 -0.25175 -0.20185 Alpha virt. eigenvalues -- -0.16998 -0.09020 -0.04542 -0.03563 -0.02308 Alpha virt. eigenvalues -- -0.01993 -0.01646 -0.01420 -0.00600 -0.00397 Alpha virt. eigenvalues -- 0.00565 0.00574 0.00764 0.00901 0.01185 Alpha virt. eigenvalues -- 0.01386 0.02007 0.02185 0.02668 0.02922 Alpha virt. eigenvalues -- 0.03163 0.03482 0.03891 0.04135 0.04562 Alpha virt. eigenvalues -- 0.04709 0.05001 0.05247 0.05786 0.05937 Alpha virt. eigenvalues -- 0.06259 0.06489 0.06805 0.07117 0.07316 Alpha virt. eigenvalues -- 0.07684 0.07749 0.08112 0.08424 0.08665 Alpha virt. eigenvalues -- 0.08870 0.09378 0.09867 0.09959 0.10164 Alpha virt. eigenvalues -- 0.10408 0.10614 0.10724 0.10897 0.11388 Alpha virt. eigenvalues -- 0.11495 0.11734 0.12188 0.12283 0.12455 Alpha virt. eigenvalues -- 0.12647 0.12701 0.12895 0.12945 0.13064 Alpha virt. eigenvalues -- 0.13252 0.13455 0.13693 0.13945 0.13999 Alpha virt. eigenvalues -- 0.14296 0.14432 0.14679 0.14872 0.15016 Alpha virt. eigenvalues -- 0.15417 0.15651 0.15815 0.15997 0.16188 Alpha virt. eigenvalues -- 0.16600 0.16725 0.16927 0.17403 0.17525 Alpha virt. eigenvalues -- 0.17985 0.18225 0.18477 0.18733 0.18783 Alpha virt. eigenvalues -- 0.18880 0.19075 0.19318 0.19691 0.19879 Alpha virt. eigenvalues -- 0.20240 0.20389 0.20704 0.20735 0.21105 Alpha virt. eigenvalues -- 0.21154 0.21729 0.21848 0.22225 0.22514 Alpha virt. eigenvalues -- 0.22665 0.22861 0.22999 0.23359 0.23506 Alpha virt. eigenvalues -- 0.23830 0.23942 0.24212 0.24248 0.24558 Alpha virt. eigenvalues -- 0.24976 0.25052 0.25373 0.25680 0.25855 Alpha virt. eigenvalues -- 0.25919 0.26109 0.26442 0.26733 0.26966 Alpha virt. eigenvalues -- 0.27235 0.27462 0.27579 0.27889 0.28264 Alpha virt. eigenvalues -- 0.28383 0.28636 0.28943 0.29084 0.29328 Alpha virt. eigenvalues -- 0.29802 0.29865 0.30374 0.30387 0.30590 Alpha virt. eigenvalues -- 0.30926 0.30978 0.31347 0.31640 0.32106 Alpha virt. eigenvalues -- 0.32408 0.32682 0.33026 0.33392 0.33824 Alpha virt. eigenvalues -- 0.34093 0.34706 0.34909 0.35032 0.35279 Alpha virt. eigenvalues -- 0.35708 0.35932 0.36110 0.36655 0.36870 Alpha 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2.36849 2.38874 2.38911 Alpha virt. eigenvalues -- 2.41969 2.41997 2.42952 2.43546 2.44636 Alpha virt. eigenvalues -- 2.45459 2.46106 2.47996 2.50645 2.52165 Alpha virt. eigenvalues -- 2.56046 2.58062 2.58957 2.59395 2.59773 Alpha virt. eigenvalues -- 2.60947 2.61149 2.61755 2.62674 2.63194 Alpha virt. eigenvalues -- 2.64889 2.66231 2.66627 2.67001 2.67525 Alpha virt. eigenvalues -- 2.68368 2.69053 2.69731 2.71025 2.71464 Alpha virt. eigenvalues -- 2.71889 2.72759 2.73515 2.73710 2.76102 Alpha virt. eigenvalues -- 2.76633 2.76926 2.78222 2.78696 2.79036 Alpha virt. eigenvalues -- 2.79417 2.80063 2.81039 2.82140 2.82801 Alpha virt. eigenvalues -- 2.83738 2.84863 2.85526 2.86929 2.87388 Alpha virt. eigenvalues -- 2.88450 2.88979 2.89847 2.91003 2.92117 Alpha virt. eigenvalues -- 2.92374 2.93230 2.95309 2.96595 2.96820 Alpha virt. eigenvalues -- 2.97302 2.99086 2.99930 3.01693 3.02720 Alpha virt. eigenvalues -- 3.04586 3.05946 3.06598 3.07099 3.08129 Alpha virt. eigenvalues -- 3.09616 3.10436 3.11275 3.11758 3.12577 Alpha virt. eigenvalues -- 3.13487 3.14818 3.18455 3.19175 3.19325 Alpha virt. eigenvalues -- 3.19749 3.20946 3.23816 3.25868 3.26626 Alpha virt. eigenvalues -- 3.30719 3.33496 3.35409 3.38026 3.42040 Alpha virt. eigenvalues -- 3.43681 3.45457 3.46778 3.50567 3.51572 Alpha virt. eigenvalues -- 3.54442 3.56743 3.57208 3.60413 3.63139 Alpha virt. eigenvalues -- 3.66293 3.66768 3.67003 3.71829 3.74729 Alpha virt. eigenvalues -- 3.78037 3.80372 3.81102 3.82328 3.84293 Alpha virt. eigenvalues -- 3.85412 3.86753 3.89128 3.89553 3.92010 Alpha virt. eigenvalues -- 3.93446 3.95705 3.96099 3.96765 3.97614 Alpha virt. eigenvalues -- 3.98836 3.99915 4.00808 4.04118 4.05416 Alpha virt. eigenvalues -- 4.07898 4.10698 4.12452 4.13362 4.14294 Alpha virt. eigenvalues -- 4.17098 4.19335 4.24463 4.27485 4.42777 Alpha virt. eigenvalues -- 4.46637 4.55264 4.60307 4.64177 4.80318 Alpha virt. eigenvalues -- 4.81738 4.84092 4.86077 4.88045 5.07447 Alpha virt. eigenvalues -- 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0.003230 -0.000473 6.670375 7 N 0.008184 0.000258 -0.009111 0.013282 -0.009296 -0.033354 8 N 0.043950 -0.000233 0.005588 0.065970 -0.035911 -0.007564 9 N 0.168752 -0.000003 -0.002712 0.003796 -0.004854 -0.000108 10 N 0.000029 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C 0.000615 -0.001403 -0.000671 -0.004205 -0.000609 0.275438 12 C 0.010661 -0.001520 0.001150 0.000664 0.006212 0.351384 13 C -0.292766 0.001092 0.038321 -0.424725 0.199846 0.016555 14 C -0.319964 0.015638 -0.145974 0.577952 -0.037275 0.062512 15 C 0.289039 -0.057208 -0.710939 0.096671 -0.107431 -0.041384 16 C -0.124071 -0.244221 -0.029665 0.089042 -0.062898 -0.011716 17 C -0.101826 0.464837 -0.022987 0.024135 -0.038579 0.012583 18 C -0.002418 -0.182236 0.085269 0.004151 0.010982 -0.002645 19 C 0.092756 0.001256 -0.357928 0.080146 -0.033422 0.003050 20 C 0.260223 0.016715 0.946271 0.033727 -0.039789 -0.005654 21 C -0.575516 0.005906 0.129554 -0.148562 0.046855 0.025182 22 C -1.902034 0.000328 0.083451 -0.404496 0.130252 0.021066 23 C -5.361324 0.000032 0.001257 0.007370 0.025215 -0.000269 24 C 4.106970 -0.000032 -0.007287 -0.083660 0.052553 0.000730 25 C 0.433617 0.000001 -0.000338 -0.000332 0.007494 0.000010 26 C -0.483307 0.000000 0.000008 -0.002883 0.006942 0.000004 27 C -0.261837 0.000000 0.000006 -0.000102 0.000994 -0.000000 28 C -0.028256 -0.000000 -0.000006 0.000032 0.000013 0.000000 29 C 0.096078 -0.000000 -0.000070 0.000537 -0.001746 -0.000001 30 C 0.718246 -0.000002 -0.000008 0.004600 -0.006316 -0.000008 31 C -0.020587 -0.000000 -0.000000 0.000002 0.000005 0.000000 32 H 0.000170 -0.000100 -0.000048 -0.000184 0.000207 -0.070755 33 H 0.002472 -0.000088 -0.000085 -0.002668 -0.000123 -0.053251 34 H 0.013753 -0.022684 0.000691 0.011485 -0.034452 0.003087 35 H -0.000038 -0.003933 0.004457 -0.000356 -0.000510 -0.000216 36 H 0.022986 -0.000279 0.012854 0.022842 0.009509 -0.000860 37 H -0.237896 0.000000 -0.000008 -0.000441 -0.001678 0.000001 38 H 0.046195 0.000000 0.000004 0.000050 0.000303 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0.003050 -0.005654 0.025182 0.021066 -0.000269 0.000730 7 N -0.009619 0.195012 -0.080864 -0.078249 -0.000541 -0.003525 8 N 0.185029 -0.043228 -0.355101 -0.561966 -0.005006 -0.029741 9 N -0.009140 -0.032527 -0.055543 -1.089364 -0.393188 0.605854 10 N 0.000000 -0.000000 0.000017 -0.000049 0.000000 -0.005759 11 C 0.022938 -0.007717 0.026322 0.035962 0.001073 0.001775 12 C -0.047288 0.074839 -0.304863 -0.238553 -0.002981 -0.010217 13 C -0.971264 -0.070363 1.339174 1.639370 0.179696 -0.046717 14 C -0.594153 -5.113684 -3.119745 -5.014480 -0.010858 -2.636143 15 C 0.705127 -5.029942 -4.163619 -4.192767 -0.300730 0.333884 16 C 0.970165 -2.281524 -1.616244 -1.185424 0.115070 -0.197856 17 C 2.197956 -4.739305 -0.536738 -0.226707 0.031029 -0.053126 18 C -1.208168 2.458354 -0.000064 0.008766 -0.002302 0.000190 19 C 16.510232 -10.513590 -0.587843 -0.009060 -0.034960 -0.029457 20 C -10.513590 26.868377 2.182890 1.531992 -0.103127 0.083825 21 C -0.587843 2.182890 11.578443 1.200001 0.491635 0.745262 22 C -0.009060 1.531992 1.200001 23.149704 1.429048 -6.857582 23 C -0.034960 -0.103127 0.491635 1.429048 19.013690 -7.584246 24 C -0.029457 0.083825 0.745262 -6.857582 -7.584246 18.200908 25 C -0.011592 0.028264 -0.049718 -0.241317 -1.249058 1.087160 26 C -0.003162 -0.000287 0.166110 -1.613984 1.218557 -0.464607 27 C -0.000001 -0.001546 0.021729 0.600112 -0.321390 0.099316 28 C 0.000134 0.002297 -0.028807 -0.118573 -0.176504 -0.739383 29 C 0.004818 -0.009411 0.105632 -0.387424 0.228983 0.040193 30 C 0.014827 0.027622 -0.351527 -0.162552 -2.546978 0.358746 31 C -0.000009 -0.000009 -0.003002 0.041574 -0.008508 0.346159 32 H 0.005626 -0.004797 0.001101 0.000669 0.000033 0.000026 33 H -0.005137 0.013281 0.012208 0.001667 -0.002880 0.001942 34 H 0.060645 0.036077 0.028484 0.025229 0.000718 -0.004885 35 H -0.149426 0.190309 -0.002658 -0.004772 0.000050 -0.000468 36 H 0.140708 0.142880 0.257100 0.078452 -0.033863 -0.050834 37 H 0.000516 0.000155 0.009527 0.164190 0.641052 -0.260500 38 H -0.000197 -0.000011 0.000029 -0.070354 -0.056955 -0.001516 39 H 0.000007 -0.000006 0.000248 0.007256 0.013648 0.003932 40 H -0.000193 -0.000319 0.002043 0.004967 0.006104 0.002864 41 H 0.003366 0.004373 -0.004300 -0.026418 -0.003772 0.020445 42 H 0.011659 0.013413 0.169873 0.129366 0.000057 0.026443 43 H -0.029449 -0.116300 -0.135483 -0.089648 0.054037 -0.074179 25 26 27 28 29 30 1 S 0.433617 -0.483307 -0.261837 -0.028256 0.096078 0.718246 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000338 0.000008 0.000006 -0.000006 -0.000070 -0.000008 4 O -0.000332 -0.002883 -0.000102 0.000032 0.000537 0.004600 5 H 0.007494 0.006942 0.000994 0.000013 -0.001746 -0.006316 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000005 -0.000019 0.000002 0.000000 0.000005 0.000076 8 N -0.001508 -0.000535 0.000008 0.000004 0.000176 0.001706 9 N -0.431839 -0.231557 -0.054794 0.008679 0.176501 0.509499 10 N 0.042735 0.041911 -0.037016 0.931701 0.033434 0.006138 11 C 0.000018 0.000028 -0.000001 0.000001 0.000001 0.000006 12 C -0.000709 -0.000367 -0.000003 0.000001 0.000124 0.000848 13 C 0.003431 0.002099 -0.002043 -0.000137 -0.001433 -0.023715 14 C -0.229213 -0.164436 0.036872 -0.013201 0.060850 0.065135 15 C 0.021326 0.018535 0.004837 -0.000675 0.010186 0.006531 16 C -0.022342 -0.002085 0.001005 -0.000247 0.003889 -0.002839 17 C -0.006366 -0.000840 0.000071 -0.000106 0.000718 -0.001914 18 C 0.002288 0.000518 0.000026 0.000086 -0.000333 0.000608 19 C -0.011592 -0.003162 -0.000001 0.000134 0.004818 0.014827 20 C 0.028264 -0.000287 -0.001546 0.002297 -0.009411 0.027622 21 C -0.049718 0.166110 0.021729 -0.028807 0.105632 -0.351527 22 C -0.241317 -1.613984 0.600112 -0.118573 -0.387424 -0.162552 23 C -1.249058 1.218557 -0.321390 -0.176504 0.228983 -2.546978 24 C 1.087160 -0.464607 0.099316 -0.739383 0.040193 0.358746 25 C 9.793478 1.224107 -2.387782 0.561578 -1.946342 0.606985 26 C 1.224107 9.252953 -0.380331 0.695539 -0.721450 -0.854549 27 C -2.387782 -0.380331 11.277099 -1.085161 -1.998159 -0.450201 28 C 0.561578 0.695539 -1.085161 15.820850 0.261725 -0.118105 29 C -1.946342 -0.721450 -1.998159 0.261725 11.475439 -0.879277 30 C 0.606985 -0.854549 -0.450201 -0.118105 -0.879277 9.355868 31 C -2.044752 -1.630944 1.323466 -12.061227 -0.381350 -0.350525 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000212 -0.000008 0.000001 -0.000001 -0.000010 0.000032 34 H -0.001120 -0.000381 -0.000068 0.000015 0.000086 0.000516 35 H 0.000030 0.000003 0.000001 0.000000 -0.000009 -0.000023 36 H 0.058529 0.007728 0.005536 -0.001010 -0.035533 -0.026502 37 H -0.086330 -0.003751 0.038216 0.001626 -0.001767 -0.070014 38 H -0.029263 0.500650 0.005895 -0.009840 -0.041175 0.008888 39 H 0.063280 -0.028876 0.274949 0.000096 0.073009 0.013987 40 H 0.051174 0.029003 0.058840 -0.034469 0.288106 -0.022059 41 H -0.094799 -0.016106 -0.038354 -0.037294 0.069167 0.434534 42 H 0.000407 0.001074 -0.000208 -0.000002 -0.000522 -0.001523 43 H -0.003653 -0.000807 0.000373 -0.000293 0.000224 -0.004260 31 32 33 34 35 36 1 S -0.020587 0.000170 0.002472 0.013753 -0.000038 0.022986 2 F -0.000000 -0.000100 -0.000088 -0.022684 -0.003933 -0.000279 3 F -0.000000 -0.000048 -0.000085 0.000691 0.004457 0.012854 4 O 0.000002 -0.000184 -0.002668 0.011485 -0.000356 0.022842 5 H 0.000005 0.000207 -0.000123 -0.034452 -0.000510 0.009509 6 N 0.000000 -0.070755 -0.053251 0.003087 -0.000216 -0.000860 7 N 0.000000 -0.075890 0.009440 0.001311 0.002270 -0.002570 8 N -0.000000 0.013742 -0.086321 0.015116 -0.000295 -0.002377 9 N -0.003669 -0.000000 -0.000333 0.001278 0.000062 -0.064857 10 N -0.752849 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.439013 0.024916 0.010035 0.000381 0.001038 12 C 0.000000 0.019953 0.424182 -0.018395 0.000466 -0.002583 13 C 0.000086 0.010707 -0.008186 -0.069538 -0.003385 -0.030647 14 C -0.000474 -0.004665 0.011746 -0.073280 -0.015992 -0.202281 15 C -0.000245 0.001162 0.023320 -0.159171 -0.017139 -0.071674 16 C 0.000037 0.000627 -0.014832 0.438765 -0.096930 -0.043133 17 C 0.000002 -0.006600 -0.014677 0.047147 -0.272536 -0.027760 18 C 0.000000 -0.004170 0.001823 -0.071552 0.578269 0.011182 19 C -0.000009 0.005626 -0.005137 0.060645 -0.149426 0.140708 20 C -0.000009 -0.004797 0.013281 0.036077 0.190309 0.142880 21 C -0.003002 0.001101 0.012208 0.028484 -0.002658 0.257100 22 C 0.041574 0.000669 0.001667 0.025229 -0.004772 0.078452 23 C -0.008508 0.000033 -0.002880 0.000718 0.000050 -0.033863 24 C 0.346159 0.000026 0.001942 -0.004885 -0.000468 -0.050834 25 C -2.044752 0.000001 0.000212 -0.001120 0.000030 0.058529 26 C -1.630944 0.000000 -0.000008 -0.000381 0.000003 0.007728 27 C 1.323466 -0.000000 0.000001 -0.000068 0.000001 0.005536 28 C -12.061227 0.000000 -0.000001 0.000015 0.000000 -0.001010 29 C -0.381350 0.000000 -0.000010 0.000086 -0.000009 -0.035533 30 C -0.350525 0.000002 0.000032 0.000516 -0.000023 -0.026502 31 C 23.473186 0.000000 0.000000 0.000001 -0.000000 -0.000897 32 H 0.000000 0.471724 0.000378 -0.000445 -0.000228 0.000223 33 H 0.000000 0.000378 0.460773 -0.003426 0.000019 -0.000335 34 H 0.000001 -0.000445 -0.003426 0.560103 -0.001741 -0.007445 35 H -0.000000 -0.000228 0.000019 -0.001741 0.568535 -0.000044 36 H -0.000897 0.000223 -0.000335 -0.007445 -0.000044 0.568722 37 H 0.004286 -0.000000 -0.000228 0.000434 -0.000002 0.000582 38 H 0.036221 0.000000 0.000019 -0.000048 0.000000 -0.000240 39 H -0.128295 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.092960 -0.000000 -0.000000 -0.000002 0.000000 0.000904 41 H 0.038150 0.000000 0.000006 0.000042 -0.000018 -0.010985 42 H 0.000016 -0.000859 0.002112 0.007301 -0.001063 -0.029718 43 H -0.000003 0.000572 -0.008788 -0.003245 0.000256 -0.000924 37 38 39 40 41 42 1 S -0.237896 0.046195 -0.001611 -0.001101 0.010824 -0.008957 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000037 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000037 -0.026661 4 O -0.000441 0.000050 0.000001 -0.000002 0.000166 0.002469 5 H -0.001678 0.000303 0.000000 0.000003 0.000030 -0.003849 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008652 7 N 0.000025 -0.000004 0.000000 0.000000 -0.000008 0.010281 8 N 0.000219 -0.000042 0.000001 -0.000002 0.000114 -0.054690 9 N -0.009325 0.003751 -0.000088 -0.000711 0.010786 -0.006809 10 N 0.000011 -0.000486 0.001654 0.001574 -0.000679 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003104 12 C -0.000005 -0.000019 0.000000 -0.000000 0.000001 -0.014951 13 C -0.006051 0.001624 -0.000046 0.000087 -0.000511 0.274419 14 C 0.008548 -0.006421 0.000527 0.000878 -0.010437 -0.062817 15 C -0.007257 0.000016 0.000016 0.000315 -0.006383 -0.138959 16 C 0.005007 -0.000745 0.000014 0.000040 -0.001248 -0.009571 17 C 0.001023 -0.000122 0.000002 0.000019 -0.000860 0.013268 18 C -0.000095 0.000014 -0.000001 -0.000020 0.000284 -0.004698 19 C 0.000516 -0.000197 0.000007 -0.000193 0.003366 0.011659 20 C 0.000155 -0.000011 -0.000006 -0.000319 0.004373 0.013413 21 C 0.009527 0.000029 0.000248 0.002043 -0.004300 0.169873 22 C 0.164190 -0.070354 0.007256 0.004967 -0.026418 0.129366 23 C 0.641052 -0.056955 0.013648 0.006104 -0.003772 0.000057 24 C -0.260500 -0.001516 0.003932 0.002864 0.020445 0.026443 25 C -0.086330 -0.029263 0.063280 0.051174 -0.094799 0.000407 26 C -0.003751 0.500650 -0.028876 0.029003 -0.016106 0.001074 27 C 0.038216 0.005895 0.274949 0.058840 -0.038354 -0.000208 28 C 0.001626 -0.009840 0.000096 -0.034469 -0.037294 -0.000002 29 C -0.001767 -0.041175 0.073009 0.288106 0.069167 -0.000522 30 C -0.070014 0.008888 0.013987 -0.022059 0.434534 -0.001523 31 C 0.004286 0.036221 -0.128295 -0.092960 0.038150 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000859 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002112 34 H 0.000434 -0.000048 -0.000000 -0.000002 0.000042 0.007301 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001063 36 H 0.000582 -0.000240 0.000015 0.000904 -0.010985 -0.029718 37 H 0.436573 -0.032680 0.005094 -0.000467 0.002251 0.000105 38 H -0.032680 0.572671 -0.034582 0.003891 -0.007443 -0.000022 39 H 0.005094 -0.034582 0.491937 -0.003983 0.003662 -0.000001 40 H -0.000467 0.003891 -0.003983 0.491510 -0.027356 -0.000025 41 H 0.002251 -0.007443 0.003662 -0.027356 0.501757 0.000619 42 H 0.000105 -0.000022 -0.000001 -0.000025 0.000619 0.479471 43 H -0.000154 0.000235 -0.000006 0.000054 -0.000961 -0.035613 43 1 S -0.046086 2 F 0.000023 3 F 0.008792 4 O 0.002122 5 H 0.001879 6 N -0.000982 7 N -0.009837 8 N -0.000472 9 N 0.004242 10 N 0.000000 11 C -0.006162 12 C 0.003815 13 C 0.519792 14 C 0.122455 15 C -0.011601 16 C 0.051024 17 C 0.029668 18 C -0.006401 19 C -0.029449 20 C -0.116300 21 C -0.135483 22 C -0.089648 23 C 0.054037 24 C -0.074179 25 C -0.003653 26 C -0.000807 27 C 0.000373 28 C -0.000293 29 C 0.000224 30 C -0.004260 31 C -0.000003 32 H 0.000572 33 H -0.008788 34 H -0.003245 35 H 0.000256 36 H -0.000924 37 H -0.000154 38 H 0.000235 39 H -0.000006 40 H 0.000054 41 H -0.000961 42 H -0.035613 43 H 0.508414 Mulliken charges: 1 1 S -0.445838 2 F -0.179831 3 F -0.119343 4 O -0.171379 5 H 0.254744 6 N -0.223095 7 N -0.150419 8 N 0.140399 9 N 0.276271 10 N -0.239817 11 C -0.110655 12 C 0.016076 13 C -0.654493 14 C 0.785776 15 C 1.360510 16 C -0.076048 17 C -0.611780 18 C -0.003156 19 C -0.405903 20 C -0.997759 21 C -0.425128 22 C 0.192349 23 C 0.741086 24 C -0.977459 25 C 0.852243 26 C -0.560499 27 C -0.730356 28 C 2.168916 29 C -0.523870 30 C -0.262503 31 C -1.782886 32 H 0.202805 33 H 0.210826 34 H 0.209558 35 H 0.226675 36 H 0.305553 37 H 0.399187 38 H 0.111707 39 H 0.244159 40 H 0.241289 41 H 0.187390 42 H 0.247369 43 H 0.277327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.445838 2 F -0.179831 3 F -0.119343 4 O 0.083364 6 N -0.223095 7 N -0.150419 8 N 0.140399 9 N 0.276271 10 N -0.239817 11 C 0.092150 12 C 0.226902 13 C -0.129797 14 C 0.785776 15 C 1.360510 16 C 0.133510 17 C -0.611780 18 C 0.223519 19 C -0.405903 20 C -0.997759 21 C -0.119575 22 C 0.192349 23 C 1.140274 24 C -0.977459 25 C 0.852243 26 C -0.448792 27 C -0.486197 28 C 2.168916 29 C -0.282581 30 C -0.075112 31 C -1.782886 Electronic spatial extent (au): = 102143.8302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6519 Y= -12.1872 Z= 9.4007 Tot= 15.4054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3328 YY= -370.5803 ZZ= -157.6890 XY= -11.6506 XZ= 45.6089 YZ= -30.4304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.5346 YY= -131.7130 ZZ= 81.1784 XY= -11.6506 XZ= 45.6089 YZ= -30.4304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.5299 YYY= -6455.0988 ZZZ= -5085.5083 XYY= -623.4272 XXY= -1450.2054 XXZ= -1167.2546 XZZ= 136.0253 YZZ= -2265.7911 YYZ= -2169.0770 XYZ= 214.8713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8117.2446 YYYY= -91601.7244 ZZZZ= -113240.7102 XXXY= -8598.3451 XXXZ= -5528.0334 YYYX= -11711.5808 YYYZ= -40823.5759 ZZZX= -290.9139 ZZZY= -52719.7600 XXYY= -12997.2576 XXZZ= -12638.7441 YYZZ= -36787.5881 XXYZ= -9232.4946 YYXZ= -1158.8234 ZZXY= 269.4933 N-N= 2.787754872508D+03 E-N=-9.687515658517D+03 KE= 1.749267215702D+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 -0.002093823 0.001743372 0.006777933 2 9 -0.002938094 -0.004131044 -0.004611566 3 9 0.004225443 0.004181647 0.004099729 4 8 0.000761976 0.001624709 -0.000189002 5 1 0.000233237 -0.000342553 0.000313134 6 7 0.000387280 0.002017028 -0.002410351 7 7 0.000005754 -0.002349648 -0.000421891 8 7 -0.000401817 -0.002607264 -0.002130365 9 7 -0.000834958 -0.000497254 0.004448428 10 7 -0.000343471 0.000547460 0.001293556 11 6 0.001288652 0.002280512 -0.004273702 12 6 -0.001873749 0.000266830 0.006778310 13 6 0.001519175 0.000860153 0.004886911 14 6 -0.003870745 -0.005690854 -0.003331820 15 6 0.004073279 0.000336396 0.004088424 16 6 0.000274262 -0.001879599 -0.002207454 17 6 0.002160585 0.005104968 0.005371528 18 6 -0.002118250 -0.009149180 -0.000415304 19 6 0.004571382 0.019948474 0.004189451 20 6 -0.009724357 -0.012503881 -0.010436355 21 6 -0.000283966 -0.000681500 0.003820030 22 6 0.000784182 -0.003435672 -0.003111923 23 6 0.002652868 -0.005721563 -0.009833580 24 6 0.000068846 0.009662585 -0.001390450 25 6 -0.000402567 0.000303420 0.001083641 26 6 0.000646042 -0.002491239 -0.000669074 27 6 -0.000269445 -0.000898072 0.002081079 28 6 0.000466487 -0.001028890 -0.001461505 29 6 -0.000334253 0.002782706 -0.000059653 30 6 0.000012899 0.000719711 -0.000396953 31 6 0.000537947 -0.000719658 -0.002043580 32 1 0.000054288 -0.000059859 0.000103702 33 1 0.000201534 0.000709877 0.000250608 34 1 -0.000370773 0.000460317 0.001456234 35 1 0.000606832 -0.000252806 -0.000601103 36 1 0.000324518 0.000105222 0.000135222 37 1 0.000407330 0.000084643 -0.000328133 38 1 -0.000434936 0.000972671 0.000347077 39 1 0.000185186 0.000100191 -0.001050069 40 1 0.000195857 -0.000669281 -0.000550822 41 1 -0.000367873 0.000125008 0.001019288 42 1 0.000213876 -0.000283844 0.000180742 43 1 -0.000196637 0.000455761 -0.000800372 ------------------------------------------------------------------- Cartesian Forces: Max 0.019948474 RMS 0.003588916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012024719 RMS 0.001862891 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 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=-2.82854016D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04648261 RMS(Int)= 0.00102099 Iteration 2 RMS(Cart)= 0.00155865 RMS(Int)= 0.00003182 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00207 0.00000 -0.00767 -0.00767 3.37995 R2 3.22244 -0.00818 0.00000 -0.02312 -0.02313 3.19930 R3 2.56141 0.00677 0.00000 0.01249 0.01249 2.57391 R4 2.59435 0.00718 0.00000 0.01416 0.01416 2.60851 R5 1.82556 -0.00020 0.00000 -0.00037 -0.00037 1.82518 R6 2.69239 -0.00143 0.00000 -0.00339 -0.00339 2.68900 R7 2.57700 0.00022 0.00000 0.00086 0.00086 2.57786 R8 2.48990 0.00507 0.00000 0.00824 0.00824 2.49814 R9 2.57499 0.00162 0.00000 0.00266 0.00266 2.57766 R10 2.49371 0.00030 0.00000 0.00054 0.00054 2.49425 R11 2.55979 -0.00357 0.00000 -0.00686 -0.00687 2.55292 R12 2.73367 0.00181 0.00000 0.00464 0.00464 2.73831 R13 2.53329 0.00173 0.00000 0.00307 0.00308 2.53637 R14 2.54204 -0.00541 0.00000 -0.00956 -0.00955 2.53249 R15 2.18375 0.00145 0.00000 0.00110 0.00110 2.18485 R16 2.04061 -0.00011 0.00000 -0.00029 -0.00029 2.04032 R17 2.03882 -0.00049 0.00000 -0.00136 -0.00136 2.03746 R18 2.94403 0.00091 0.00000 0.00335 0.00335 2.94739 R19 2.05332 -0.00019 0.00000 -0.00053 -0.00053 2.05279 R20 2.06356 -0.00088 0.00000 -0.00252 -0.00252 2.06104 R21 2.97774 0.00003 0.00000 0.00011 0.00011 2.97785 R22 2.80067 0.00023 0.00000 0.00067 0.00067 2.80135 R23 2.64700 -0.00134 0.00000 -0.00335 -0.00341 2.64359 R24 2.63931 0.00174 0.00000 0.00391 0.00391 2.64322 R25 2.62107 -0.00098 0.00000 -0.00258 -0.00264 2.61843 R26 2.04515 -0.00055 0.00000 -0.00153 -0.00153 2.04362 R27 2.63921 0.00058 0.00000 0.00111 0.00111 2.64033 R28 2.59432 0.00800 0.00000 0.01617 0.01622 2.61055 R29 2.05420 -0.00015 0.00000 -0.00042 -0.00042 2.05378 R30 2.57028 0.00277 0.00000 0.00569 0.00574 2.57602 R31 2.61740 -0.00419 0.00000 -0.00864 -0.00864 2.60877 R32 2.04651 0.00012 0.00000 0.00034 0.00034 2.04685 R33 2.64155 0.00631 0.00000 0.01361 0.01361 2.65517 R34 2.04038 -0.00032 0.00000 -0.00087 -0.00087 2.03950 R35 2.78828 -0.00043 0.00000 -0.00120 -0.00120 2.78708 R36 2.65118 0.00031 0.00000 0.00068 0.00068 2.65186 R37 2.65174 0.00092 0.00000 0.00201 0.00201 2.65375 R38 2.62092 -0.00052 0.00000 -0.00106 -0.00106 2.61986 R39 2.04862 -0.00107 0.00000 -0.00299 -0.00299 2.04564 R40 2.65020 0.00046 0.00000 0.00104 0.00104 2.65124 R41 2.04793 -0.00089 0.00000 -0.00248 -0.00248 2.04545 R42 2.65071 0.00066 0.00000 0.00146 0.00146 2.65217 R43 2.70252 -0.00079 0.00000 -0.00191 -0.00191 2.70061 R44 2.62073 -0.00117 0.00000 -0.00245 -0.00245 2.61829 R45 2.04811 -0.00076 0.00000 -0.00212 -0.00212 2.04599 R46 2.04580 -0.00074 0.00000 -0.00205 -0.00205 2.04375 A1 1.54841 -0.00080 0.00000 -0.00362 -0.00367 1.54474 A2 1.91707 0.00068 0.00000 0.00415 0.00415 1.92122 A3 1.79240 0.00165 0.00000 0.00887 0.00887 1.80127 A4 1.78857 0.00263 0.00000 0.00978 0.00979 1.79836 A5 1.90663 -0.00009 0.00000 -0.00135 -0.00135 1.90527 A6 2.11008 0.00143 0.00000 0.00618 0.00618 2.11626 A7 2.26629 -0.00134 0.00000 -0.00474 -0.00475 2.26154 A8 1.97121 -0.00227 0.00000 -0.00887 -0.00887 1.96234 A9 2.00931 -0.00319 0.00000 -0.01302 -0.01302 1.99630 A10 2.15094 0.00157 0.00000 0.00639 0.00639 2.15732 A11 2.12291 0.00162 0.00000 0.00664 0.00664 2.12955 A12 1.92786 -0.00100 0.00000 -0.00427 -0.00428 1.92357 A13 2.21064 0.00105 0.00000 0.00550 0.00550 2.21614 A14 2.14468 -0.00005 0.00000 -0.00122 -0.00122 2.14346 A15 1.97745 -0.00159 0.00000 -0.00743 -0.00743 1.97002 A16 1.87540 0.00052 0.00000 0.00213 0.00214 1.87754 A17 1.90493 0.00021 0.00000 -0.00105 -0.00105 1.90389 A18 1.92341 0.00050 0.00000 0.00311 0.00311 1.92652 A19 1.87685 0.00069 0.00000 0.00366 0.00364 1.88049 A20 1.90503 -0.00032 0.00000 -0.00034 -0.00035 1.90468 A21 1.82617 0.00005 0.00000 0.00150 0.00149 1.82766 A22 1.94565 0.00027 0.00000 0.00901 0.00900 1.95465 A23 1.94158 0.00064 0.00000 0.00522 0.00520 1.94678 A24 1.93866 0.00057 0.00000 0.00142 0.00136 1.94002 A25 1.94179 -0.00154 0.00000 -0.01514 -0.01515 1.92664 A26 1.87138 0.00001 0.00000 -0.00197 -0.00202 1.86936 A27 2.09670 -0.00178 0.00000 -0.00640 -0.00639 2.09031 A28 2.12502 0.00301 0.00000 0.01252 0.01253 2.13755 A29 2.06004 -0.00122 0.00000 -0.00573 -0.00576 2.05428 A30 2.08645 -0.00123 0.00000 -0.00787 -0.00802 2.07843 A31 2.13706 -0.00026 0.00000 -0.00089 -0.00092 2.13614 A32 2.05723 0.00152 0.00000 0.01017 0.01014 2.06737 A33 2.06522 -0.00188 0.00000 -0.00618 -0.00625 2.05897 A34 2.08791 0.00011 0.00000 0.00165 0.00158 2.08949 A35 2.12863 0.00180 0.00000 0.00570 0.00560 2.13422 A36 2.03718 0.00445 0.00000 0.02044 0.02041 2.05759 A37 2.08838 -0.00246 0.00000 -0.01092 -0.01107 2.07730 A38 2.15529 -0.00194 0.00000 -0.00776 -0.00791 2.14738 A39 2.14444 -0.01202 0.00000 -0.04563 -0.04542 2.09902 A40 2.07028 -0.00319 0.00000 -0.01288 -0.01294 2.05733 A41 2.10592 -0.00501 0.00000 -0.02011 -0.02017 2.08575 A42 2.10567 0.00823 0.00000 0.03347 0.03354 2.13921 A43 2.24000 -0.00022 0.00000 -0.00099 -0.00100 2.23900 A44 2.04314 0.00014 0.00000 0.00068 0.00067 2.04381 A45 2.00005 0.00008 0.00000 0.00032 0.00032 2.00036 A46 1.95694 0.00227 0.00000 0.00895 0.00894 1.96588 A47 2.19389 -0.00037 0.00000 -0.00150 -0.00149 2.19240 A48 2.13142 -0.00191 0.00000 -0.00763 -0.00763 2.12379 A49 1.95083 0.00146 0.00000 0.00619 0.00616 1.95699 A50 2.09741 -0.00103 0.00000 -0.00493 -0.00492 2.09250 A51 2.23482 -0.00043 0.00000 -0.00128 -0.00127 2.23355 A52 1.99727 -0.00065 0.00000 -0.00262 -0.00264 1.99463 A53 2.09582 0.00162 0.00000 0.00652 0.00651 2.10233 A54 2.18998 -0.00097 0.00000 -0.00376 -0.00377 2.18621 A55 2.12461 -0.00188 0.00000 -0.00752 -0.00752 2.11708 A56 2.08679 0.00052 0.00000 0.00194 0.00194 2.08873 A57 2.07179 0.00136 0.00000 0.00558 0.00558 2.07737 A58 2.11030 -0.00082 0.00000 -0.00335 -0.00335 2.10695 A59 2.10506 0.00069 0.00000 0.00343 0.00343 2.10849 A60 2.06777 0.00013 0.00000 -0.00006 -0.00006 2.06771 A61 2.09387 -0.00083 0.00000 -0.00333 -0.00333 2.09053 A62 2.09918 -0.00020 0.00000 -0.00210 -0.00210 2.09708 A63 2.09013 0.00103 0.00000 0.00543 0.00543 2.09556 A64 2.08640 0.00184 0.00000 0.00757 0.00757 2.09398 A65 2.09661 -0.00071 0.00000 -0.00295 -0.00295 2.09366 A66 2.10017 -0.00113 0.00000 -0.00462 -0.00462 2.09555 A67 2.09609 -0.00121 0.00000 -0.00516 -0.00516 2.09093 A68 2.08920 0.00107 0.00000 0.00546 0.00546 2.09466 A69 2.09790 0.00014 0.00000 -0.00030 -0.00030 2.09760 A70 2.10791 -0.00034 0.00000 -0.00130 -0.00130 2.10661 A71 2.07803 0.00098 0.00000 0.00563 0.00563 2.08366 A72 2.09724 -0.00064 0.00000 -0.00434 -0.00434 2.09291 A73 3.13997 0.00013 0.00000 0.00671 0.00671 3.14668 A74 3.14122 0.00002 0.00000 0.00090 0.00090 3.14211 D1 -0.00665 -0.00017 0.00000 -0.01088 -0.01089 -0.01754 D2 3.08902 -0.00030 0.00000 -0.01534 -0.01537 3.07365 D3 -0.00192 0.00022 0.00000 0.01306 0.01303 0.01111 D4 3.12453 0.00024 0.00000 0.01130 0.01125 3.13579 D5 -2.82711 -0.00095 0.00000 -0.01781 -0.01781 -2.84493 D6 -0.73024 -0.00010 0.00000 -0.01042 -0.01043 -0.74068 D7 1.35762 0.00053 0.00000 -0.00335 -0.00333 1.35429 D8 0.00358 -0.00011 0.00000 -0.00393 -0.00391 -0.00033 D9 3.13782 -0.00007 0.00000 -0.00270 -0.00270 3.13512 D10 -0.00431 0.00006 0.00000 0.00242 0.00243 -0.00188 D11 3.13431 0.00023 0.00000 0.00852 0.00854 -3.14033 D12 -0.00145 -0.00006 0.00000 -0.00190 -0.00191 -0.00336 D13 -3.12404 -0.00013 0.00000 -0.00637 -0.00639 -3.13044 D14 -0.00134 0.00011 0.00000 0.00366 0.00365 0.00230 D15 -3.13572 0.00007 0.00000 0.00245 0.00245 -3.13326 D16 0.00384 -0.00001 0.00000 -0.00042 -0.00042 0.00342 D17 -3.13492 -0.00017 0.00000 -0.00626 -0.00624 -3.14115 D18 3.12419 0.00011 0.00000 0.00474 0.00472 3.12892 D19 -0.01456 -0.00006 0.00000 -0.00110 -0.00110 -0.01566 D20 1.77699 -0.00001 0.00000 -0.00152 -0.00152 1.77547 D21 -0.35188 -0.00000 0.00000 -0.00219 -0.00219 -0.35408 D22 -2.41554 -0.00003 0.00000 -0.00242 -0.00242 -2.41795 D23 -1.34123 -0.00012 0.00000 -0.00710 -0.00710 -1.34834 D24 2.81308 -0.00010 0.00000 -0.00777 -0.00777 2.80530 D25 0.74942 -0.00013 0.00000 -0.00800 -0.00800 0.74143 D26 0.01379 0.00008 0.00000 0.00556 0.00552 0.01931 D27 -3.08378 0.00016 0.00000 0.00967 0.00964 -3.07413 D28 -0.01566 0.00012 0.00000 0.00477 0.00474 -0.01092 D29 3.14153 -0.00002 0.00000 -0.00411 -0.00417 3.13736 D30 1.13690 0.00021 0.00000 0.01334 0.01333 1.15023 D31 -0.96463 -0.00044 0.00000 0.00092 0.00092 -0.96371 D32 -3.04798 0.00019 0.00000 0.01247 0.01247 -3.03551 D33 -3.04444 0.00016 0.00000 0.01325 0.01324 -3.03120 D34 1.13722 -0.00049 0.00000 0.00083 0.00083 1.13805 D35 -0.94613 0.00013 0.00000 0.01238 0.01237 -0.93376 D36 -0.96972 0.00046 0.00000 0.01676 0.01676 -0.95296 D37 -3.07125 -0.00019 0.00000 0.00434 0.00436 -3.06690 D38 1.12858 0.00044 0.00000 0.01590 0.01590 1.14449 D39 -0.07917 0.00058 0.00000 0.08223 0.08223 0.00306 D40 3.12088 0.00046 0.00000 0.07429 0.07426 -3.08804 D41 1.95008 0.00117 0.00000 0.09060 0.09063 2.04072 D42 -1.13305 0.00105 0.00000 0.08266 0.08266 -1.05038 D43 -2.20813 -0.00038 0.00000 0.07157 0.07157 -2.13655 D44 0.99193 -0.00050 0.00000 0.06362 0.06360 1.05553 D45 0.13922 -0.00049 0.00000 -0.01328 -0.01329 0.12594 D46 -2.99998 -0.00063 0.00000 -0.02113 -0.02114 -3.02112 D47 -1.88944 0.00002 0.00000 -0.00893 -0.00890 -1.89835 D48 1.25453 -0.00012 0.00000 -0.01679 -0.01676 1.23778 D49 2.27072 0.00024 0.00000 -0.00026 -0.00028 2.27044 D50 -0.86848 0.00010 0.00000 -0.00811 -0.00814 -0.87662 D51 -3.11096 -0.00022 0.00000 -0.01094 -0.01091 -3.12188 D52 -0.04621 0.00035 0.00000 0.01146 0.01145 -0.03476 D53 -0.02569 0.00003 0.00000 -0.00268 -0.00271 -0.02840 D54 3.03907 0.00061 0.00000 0.01972 0.01966 3.05872 D55 0.06885 -0.00009 0.00000 -0.00250 -0.00252 0.06633 D56 -3.12760 0.00019 0.00000 0.00663 0.00662 -3.12098 D57 -3.01546 -0.00018 0.00000 -0.01025 -0.01029 -3.02575 D58 0.07127 0.00009 0.00000 -0.00112 -0.00116 0.07011 D59 -3.13631 -0.00040 0.00000 -0.01701 -0.01693 3.12994 D60 -0.05230 0.00025 0.00000 0.00662 0.00664 -0.04567 D61 0.07863 -0.00088 0.00000 -0.03795 -0.03796 0.04066 D62 -3.12055 -0.00022 0.00000 -0.01433 -0.01440 -3.13495 D63 -3.11707 0.00061 0.00000 0.02031 0.02035 -3.09672 D64 0.09539 -0.00015 0.00000 -0.00607 -0.00604 0.08935 D65 0.08283 0.00001 0.00000 -0.00337 -0.00336 0.07947 D66 -2.98789 -0.00075 0.00000 -0.02975 -0.02975 -3.01765 D67 -0.03648 -0.00006 0.00000 -0.00142 -0.00142 -0.03791 D68 3.03126 0.00073 0.00000 0.02600 0.02603 3.05729 D69 3.04528 0.00042 0.00000 0.01339 0.01334 3.05862 D70 -0.04033 0.00008 0.00000 0.00380 0.00380 -0.03653 D71 0.05450 -0.00013 0.00000 -0.00475 -0.00475 0.04975 D72 -3.13732 -0.00017 0.00000 -0.00920 -0.00919 3.13667 D73 -3.08943 0.00001 0.00000 0.00294 0.00294 -3.08649 D74 0.00194 -0.00003 0.00000 -0.00151 -0.00150 0.00043 D75 0.01030 -0.00021 0.00000 -0.01315 -0.01317 -0.00287 D76 3.13531 -0.00003 0.00000 -0.00361 -0.00366 3.13166 D77 -3.11467 -0.00024 0.00000 -0.01118 -0.01119 -3.12586 D78 0.01034 -0.00005 0.00000 -0.00165 -0.00168 0.00866 D79 -3.00738 0.00005 0.00000 0.00243 0.00244 -3.00495 D80 0.13347 0.00004 0.00000 0.00194 0.00195 0.13542 D81 0.15165 -0.00012 0.00000 -0.00752 -0.00753 0.14412 D82 -2.99069 -0.00013 0.00000 -0.00801 -0.00802 -2.99870 D83 -3.13750 -0.00007 0.00000 -0.00293 -0.00293 -3.14042 D84 0.01625 -0.00012 0.00000 -0.00528 -0.00528 0.01097 D85 0.00484 -0.00006 0.00000 -0.00245 -0.00245 0.00239 D86 -3.12460 -0.00011 0.00000 -0.00480 -0.00480 -3.12941 D87 3.13639 0.00008 0.00000 0.00330 0.00330 3.13969 D88 -0.00378 0.00009 0.00000 0.00387 0.00387 0.00009 D89 -0.00592 0.00007 0.00000 0.00282 0.00282 -0.00310 D90 3.13709 0.00008 0.00000 0.00339 0.00339 3.14049 D91 -0.00059 0.00001 0.00000 0.00029 0.00029 -0.00031 D92 -3.13873 -0.00001 0.00000 -0.00035 -0.00035 -3.13908 D93 3.12910 0.00007 0.00000 0.00261 0.00261 3.13171 D94 -0.00904 0.00005 0.00000 0.00198 0.00198 -0.00706 D95 -0.00265 0.00004 0.00000 0.00154 0.00154 -0.00111 D96 3.14077 0.00001 0.00000 0.00029 0.00028 3.14106 D97 3.13550 0.00005 0.00000 0.00216 0.00216 3.13766 D98 -0.00426 0.00002 0.00000 0.00090 0.00090 -0.00335 D99 0.00157 -0.00003 0.00000 -0.00116 -0.00116 0.00041 D100 -3.14000 -0.00005 0.00000 -0.00193 -0.00193 3.14126 D101 3.14133 0.00000 0.00000 0.00010 0.00010 3.14143 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00091 D103 0.00276 -0.00003 0.00000 -0.00105 -0.00105 0.00171 D104 -3.14027 -0.00004 0.00000 -0.00162 -0.00162 3.14130 D105 -3.13885 -0.00001 0.00000 -0.00028 -0.00028 -3.13913 D106 0.00130 -0.00002 0.00000 -0.00085 -0.00085 0.00046 Item Value Threshold Converged? Maximum Force 0.012025 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.226062 0.001800 NO RMS Displacement 0.046894 0.001200 NO Predicted change in Energy=-1.491388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.091919 5.335202 7.711094 2 9 0 -0.398706 7.451125 1.414424 3 9 0 3.001916 10.184272 4.697749 4 8 0 2.639220 5.921748 5.023468 5 1 0 1.698892 5.733752 4.908160 6 7 0 5.283368 6.064786 1.683028 7 7 0 4.981649 8.121461 2.559688 8 7 0 4.761182 7.164514 3.506388 9 7 0 1.834597 7.724593 8.746994 10 7 0 0.005981 9.134856 16.003786 11 6 0 5.292130 7.415016 1.488857 12 6 0 4.945717 5.944869 2.955502 13 6 0 4.373603 7.518409 4.857051 14 6 0 2.848379 7.325919 5.120243 15 6 0 1.985054 8.124820 4.071621 16 6 0 1.140579 7.433452 3.196481 17 6 0 0.405629 8.148194 2.264322 18 6 0 0.436344 9.543613 2.200824 19 6 0 1.305401 10.209863 3.042982 20 6 0 2.068250 9.514188 3.933115 21 6 0 2.487331 7.838728 6.463450 22 6 0 2.133161 7.119010 7.586992 23 6 0 1.697568 5.502497 9.349003 24 6 0 1.598161 6.849979 9.734472 25 6 0 1.258130 7.325333 11.088586 26 6 0 1.166495 6.437361 12.171344 27 6 0 0.844633 6.897142 13.439031 28 6 0 0.607738 8.264552 13.644959 29 6 0 0.698371 9.161681 12.569472 30 6 0 1.021504 8.692289 11.306551 31 6 0 0.275036 8.742578 14.950000 32 1 0 5.536145 7.881619 0.546269 33 1 0 4.827064 5.028696 3.511396 34 1 0 1.075385 6.354032 3.186068 35 1 0 -0.246948 10.055980 1.528698 36 1 0 2.501990 8.912891 6.601886 37 1 0 1.539743 4.624604 9.956618 38 1 0 1.354133 5.379580 12.038274 39 1 0 0.778706 6.204457 14.268151 40 1 0 0.515381 10.217011 12.727611 41 1 0 1.091577 9.381957 10.476426 42 1 0 4.657690 8.554299 5.019059 43 1 0 4.914900 6.885070 5.560906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094252 0.000000 3 F 5.781161 5.460270 0.000000 4 O 2.804801 4.959152 4.290309 0.000000 5 H 2.858278 4.422158 4.642120 0.965845 0.000000 6 N 6.859681 5.854917 5.591398 4.262689 4.833170 7 N 6.530755 5.541588 3.570131 4.049188 4.689667 8 N 5.305742 5.575204 3.692330 2.889415 3.659189 9 N 2.616962 7.670007 4.879451 4.214535 4.326489 10 N 9.357203 14.691774 11.743227 11.739906 11.728016 11 C 7.299535 5.691437 4.817764 4.664896 5.237332 12 C 5.579562 5.762515 4.978587 3.097894 3.794643 13 C 4.256529 5.884823 3.002287 2.363283 3.215851 14 C 3.353758 4.928726 2.893486 1.422957 1.975170 15 C 4.586846 3.632750 2.380628 2.487463 2.549293 16 C 5.068474 2.354876 3.644914 2.805183 2.475992 17 C 6.357973 1.362053 4.099743 4.190331 3.806828 18 C 7.128445 2.386260 3.636928 5.092925 4.841357 19 C 6.795013 3.628611 2.370037 4.908088 4.865110 20 C 5.633614 4.084838 1.380367 3.797433 3.921586 21 C 2.824997 5.828560 2.980616 2.402380 2.733402 22 C 1.788595 6.679914 4.300964 2.874228 3.046912 23 C 1.692998 8.434990 6.727146 4.446654 4.446860 24 C 2.575345 8.577416 6.201340 4.913143 4.954735 25 C 4.007901 9.815821 7.215061 6.376763 6.397270 26 C 4.686682 10.917368 8.559365 7.316208 7.316581 27 C 6.066682 12.101404 9.584837 8.659886 8.652109 28 C 6.781934 12.298804 9.458857 9.162191 9.161180 29 C 6.339381 11.338637 8.265352 8.438379 8.452659 30 C 5.034195 10.070336 7.058633 7.054787 7.081751 31 C 8.204452 13.613729 10.706213 10.586901 10.579175 32 H 8.347553 6.013441 5.381386 5.681424 6.193863 33 H 5.021199 6.129774 5.596299 2.805453 3.497645 34 H 4.748392 2.552504 4.546146 2.451222 1.933678 35 H 8.122688 2.611773 4.540315 6.134758 5.821401 36 H 3.768071 6.120503 2.343517 3.384844 3.690610 37 H 2.419137 9.204123 7.791249 5.217988 5.171311 38 H 4.389850 10.964942 8.926565 7.152125 7.147225 39 H 6.743525 12.967605 10.600669 9.434278 9.416885 40 H 7.175163 11.682203 8.406105 9.072694 9.090881 41 H 5.002396 9.384505 6.138909 6.641008 6.684595 42 H 4.918620 6.306943 2.345557 3.317313 4.089288 43 H 3.872290 6.763737 3.910151 2.528942 3.477690 6 7 8 9 10 6 N 0.000000 7 N 2.255988 0.000000 8 N 2.192424 1.364037 0.000000 9 N 8.034214 6.952999 6.028477 0.000000 10 N 15.567924 14.371082 13.515885 7.615360 0.000000 11 C 1.364147 1.319903 2.101211 8.045553 15.542985 12 C 1.321961 2.212581 1.350949 6.810863 14.312048 13 C 3.607647 2.451788 1.449051 4.649809 12.080510 14 C 4.397053 3.426393 2.507866 3.786821 11.393112 15 C 4.563770 3.356416 2.991415 4.694883 12.137276 16 C 4.618061 3.953818 3.643780 5.601305 12.969547 17 C 5.335806 4.585620 4.634781 6.651798 13.780642 18 C 5.988656 4.776096 5.105765 6.936590 13.815718 19 C 5.903843 4.255560 4.629397 6.244386 13.070064 20 C 5.224773 3.509114 3.599298 5.141077 12.251447 21 C 5.815250 4.641219 3.790670 2.377743 9.942588 22 C 6.774363 5.864519 4.853853 1.342190 8.912404 23 C 8.481822 7.983668 6.803247 2.306274 7.767988 24 C 8.889490 8.033815 6.992329 1.340136 6.860029 25 C 10.308057 9.340263 8.353859 2.444335 5.385299 26 C 11.273519 10.477382 9.409144 3.718804 4.828135 27 C 12.593601 11.703587 10.680273 4.866201 3.505520 28 C 13.030283 11.917835 11.011439 5.078071 2.585267 29 C 12.211782 10.937290 10.130874 4.238817 3.503518 30 C 10.848016 9.618534 8.784180 2.854626 4.826093 31 C 14.431442 13.268678 12.392419 6.476558 1.156174 32 H 2.158007 2.102105 3.142787 8.998778 16.464755 33 H 2.150494 3.239574 2.136839 6.605619 14.005828 34 H 4.477713 4.333019 3.787424 5.777433 13.159427 35 H 6.821865 5.669526 6.111726 7.865875 14.506571 36 H 6.327949 4.807747 4.212230 2.541447 9.730111 37 H 9.194626 8.876334 7.644231 3.340667 7.698249 38 H 11.096825 10.512867 9.358795 4.069700 5.625380 39 H 13.367753 12.586808 11.515093 5.823135 3.492388 40 H 12.726252 11.301572 10.600731 4.878298 3.487675 41 H 10.290704 8.910457 8.183183 2.507961 5.638376 42 H 4.209305 2.518095 2.056790 4.749292 11.943186 43 H 3.980776 3.246602 2.079125 4.510457 11.756393 11 12 13 14 15 11 C 0.000000 12 C 2.105322 0.000000 13 C 3.492723 2.533620 0.000000 14 C 4.377993 3.315453 1.559690 0.000000 15 C 4.255731 3.842321 2.586465 1.575811 0.000000 16 C 4.489064 4.093045 3.635541 2.574685 1.398928 17 C 5.001679 5.093601 4.781599 3.847005 2.400304 18 C 5.349438 5.818500 5.163236 4.388518 2.812714 19 C 5.110821 5.608006 4.466389 3.874652 2.422278 20 C 4.557886 4.687812 3.186133 2.608907 1.398731 21 C 5.726518 4.683595 2.498229 1.482408 2.460686 22 C 6.874152 5.544347 3.554108 2.576665 3.659429 23 C 8.852146 7.184916 5.603811 4.746751 5.899998 24 C 9.052892 7.614446 5.651471 4.804235 5.817455 25 C 10.413260 9.036096 6.969611 6.176569 7.099675 26 C 11.493137 9.972803 8.059348 7.303170 8.314029 27 C 12.761468 11.297349 9.299999 8.567443 9.516098 28 C 13.055116 11.767050 9.589880 8.864101 9.672917 29 C 12.121613 10.991644 8.699949 7.967658 8.657026 30 C 10.782244 9.627449 7.362786 6.593546 7.320837 31 C 14.426920 13.172335 10.961955 10.259295 11.029275 32 H 1.079691 3.147063 4.479538 5.334241 5.009740 33 H 3.162510 1.078178 2.866197 3.432319 4.239912 34 H 4.667671 3.898723 3.876365 2.798054 2.178851 35 H 6.136584 6.775011 6.234315 5.471150 3.895853 36 H 6.014281 5.298780 2.914098 2.198575 2.700096 37 H 9.673147 7.896796 6.512331 5.692113 6.861705 38 H 11.442946 9.783444 8.078475 7.340311 8.449968 39 H 13.606866 12.058499 10.159654 9.445922 10.445683 40 H 12.529090 11.548731 9.171371 8.466011 9.025705 41 H 10.113847 9.123172 6.769186 6.000195 6.587884 42 H 3.763350 3.339214 1.086287 2.189238 2.867939 43 H 4.123679 2.770029 1.090657 2.158481 3.512684 16 17 18 19 20 16 C 0.000000 17 C 1.385615 0.000000 18 C 2.437224 1.397201 0.000000 19 C 2.785532 2.380416 1.381441 0.000000 20 C 2.394298 2.723071 2.380087 1.363172 0.000000 21 C 3.556835 4.697012 5.028236 4.326527 3.063558 22 C 4.512281 5.689851 6.145624 5.557570 4.369429 23 C 6.472430 7.672126 8.307693 7.879021 6.750030 24 C 6.579905 7.675327 8.084636 7.493368 6.401151 25 C 7.893721 8.903454 9.197195 8.547191 7.526496 26 C 9.030008 10.082408 10.468677 9.878161 8.840161 27 C 10.260850 11.253087 11.552826 10.920817 9.935220 28 C 10.495015 11.383026 11.516666 10.801522 9.900232 29 C 9.541242 10.359004 10.378988 9.603186 8.751428 30 C 8.208050 9.079496 9.164138 8.406556 7.492580 31 C 11.857832 12.700267 12.775334 12.041248 11.188510 32 H 5.152230 5.417099 5.613176 5.436312 5.114910 33 H 4.412731 5.552977 6.432767 6.282198 5.282853 34 H 1.081436 2.125371 3.398897 3.865334 3.395651 35 H 3.403584 2.146310 1.086812 2.174057 3.381553 36 H 3.954613 4.877905 4.902453 3.972374 2.769843 37 H 7.331331 8.536587 9.250215 8.890916 7.776242 38 H 9.079719 10.202697 10.721797 10.210254 9.126804 39 H 11.145549 12.165904 12.525476 11.930008 10.928413 40 H 9.948945 10.666417 10.548599 9.716800 8.958153 41 H 7.536357 8.332547 8.303074 7.482462 6.617121 42 H 4.116814 5.082669 5.171166 4.228902 2.967467 43 H 4.487397 5.726821 6.198021 5.515675 4.203020 21 22 23 24 25 21 C 0.000000 22 C 1.380499 0.000000 23 C 3.795802 2.430542 0.000000 24 C 3.530982 2.229411 1.405053 0.000000 25 C 4.813147 3.615163 2.557731 1.474858 0.000000 26 C 6.023993 4.734487 3.020202 2.508971 1.403303 27 C 7.227985 5.996323 4.404641 3.780712 2.424649 28 C 7.435608 6.351231 5.222252 4.274794 2.800033 29 C 6.498776 5.572812 4.975886 3.767070 2.424567 30 C 5.131553 4.188807 3.803134 2.489592 1.404303 31 C 8.816616 7.765467 6.625171 5.703886 4.229134 32 H 6.656586 7.857077 9.893584 10.049630 11.390843 33 H 4.699495 5.313851 6.640474 7.243588 8.684794 34 H 3.865119 4.590449 6.252519 6.587933 7.964083 35 H 6.061704 7.140983 9.255944 9.000977 10.055503 36 H 1.083146 2.079538 4.452474 3.858187 4.919146 37 H 4.840531 3.491322 1.079259 2.237198 2.941869 38 H 6.197597 4.842149 2.713897 2.743925 2.167275 39 H 8.154974 6.878142 5.053224 4.652145 3.405268 40 H 6.984592 6.216171 5.919392 4.633378 3.405859 41 H 4.520360 3.815056 4.085158 2.686640 2.152250 42 H 2.703474 3.876543 6.068298 5.873717 7.064455 43 H 2.759917 3.449323 5.158722 5.331102 6.642367 26 27 28 29 30 26 C 0.000000 27 C 1.386371 0.000000 28 C 2.412960 1.402974 0.000000 29 C 2.792770 2.430156 1.403469 0.000000 30 C 2.419420 2.793082 2.412947 1.385538 0.000000 31 C 3.718825 2.452163 1.429102 2.453930 3.719471 32 H 12.502883 13.755100 14.000411 13.023057 11.697129 33 H 9.506777 10.858581 11.443888 10.778516 9.416403 34 H 8.986125 10.269931 10.642236 9.801699 8.450597 35 H 11.329525 12.370361 12.277763 11.117198 9.953644 36 H 6.239444 7.318239 7.322118 6.239152 4.937041 37 H 2.886245 4.216018 5.265141 5.302827 4.317053 38 H 1.082505 2.127136 3.385500 3.875111 3.408827 39 H 2.145046 1.082405 2.159072 3.411325 3.875479 40 H 3.875454 3.411166 2.159202 1.082689 2.144842 41 H 3.398383 3.874573 3.394451 2.141022 1.081508 42 H 8.235597 9.390501 9.533741 8.547155 7.264534 43 H 7.612416 8.867473 9.263181 8.490116 7.171960 31 32 33 34 35 31 C 0.000000 32 H 15.358645 0.000000 33 H 12.859065 4.175396 0.000000 34 H 12.030620 5.403743 3.992174 0.000000 35 H 13.495511 6.255971 7.412845 4.266129 0.000000 36 H 8.641720 6.851286 5.481247 4.500086 5.882223 37 H 6.594775 10.730053 7.246424 7.003349 10.184397 38 H 4.577375 12.482612 9.213687 8.910040 11.613930 39 H 2.675941 14.619717 11.553329 11.087063 13.348403 40 H 2.677822 13.380852 11.421376 10.309086 11.225984 41 H 4.592212 10.982404 9.023103 7.894169 9.072364 42 H 10.856643 4.607605 3.838178 4.586278 6.204284 43 H 10.636435 5.150304 2.766646 4.545738 7.277228 36 37 38 39 40 36 H 0.000000 37 H 5.528973 0.000000 38 H 6.584541 2.222101 0.000000 39 H 8.311254 4.654506 2.446199 0.000000 40 H 6.570528 6.324771 4.957765 4.306181 0.000000 41 H 4.149861 4.806605 4.304338 4.956972 2.469241 42 H 2.698328 7.038721 8.382226 10.301164 8.907587 43 H 3.319312 5.985289 7.543332 9.663719 9.045400 41 42 43 41 H 0.000000 42 H 6.571532 0.000000 43 H 6.709291 1.773719 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3084062 0.0577883 0.0547212 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 2788.6485678172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= -0.040147 0.008715 -0.004629 Rot= 0.999999 -0.000029 -0.000325 0.001092 Ang= -0.13 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= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2770 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1238 911. Error on total polarization charges = 0.02504 SCF Done: E(RB3LYP) = -1755.13278678 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000193386 0.001938524 0.004556321 2 9 -0.002266516 -0.001703597 -0.002036421 3 9 0.002864487 0.002177667 0.004122801 4 8 0.000393354 0.002052045 0.000186841 5 1 0.000291678 -0.000151805 0.000046530 6 7 0.000762184 -0.001406765 -0.001634596 7 7 0.000093338 0.001755297 0.001217500 8 7 0.000411665 -0.000018735 -0.003245359 9 7 -0.000932647 -0.002150743 0.003940020 10 7 -0.000024945 -0.000158132 0.000141523 11 6 -0.000972509 -0.001887735 0.002642984 12 6 -0.000100394 0.001247225 0.000452484 13 6 0.001003556 0.000719114 0.001984281 14 6 -0.001392849 -0.002232866 -0.003469189 15 6 0.003642351 0.000449516 0.003657067 16 6 -0.000844197 -0.000676184 -0.000874377 17 6 0.002101879 0.004334686 0.001797959 18 6 -0.001382872 -0.007801646 -0.000480312 19 6 0.002553279 0.011043929 0.001272572 20 6 -0.006722820 -0.008615725 -0.004699227 21 6 -0.000369501 0.000040915 0.001384731 22 6 0.000513346 -0.000720581 -0.004577605 23 6 0.000367192 -0.004185779 -0.005170815 24 6 0.000552861 0.006533611 0.000239124 25 6 -0.000211055 -0.000316045 0.000428880 26 6 0.000194429 -0.000388444 -0.000664945 27 6 -0.000181404 0.000514593 0.000736512 28 6 0.000174902 -0.000938555 -0.000427571 29 6 -0.000144794 0.000418750 0.000318782 30 6 0.000277584 -0.000555516 -0.000568341 31 6 -0.000018237 0.000498371 0.000049384 32 1 -0.000108079 -0.000096151 0.000232721 33 1 0.000057086 -0.000045422 -0.000262024 34 1 -0.000552203 0.000252392 -0.000171359 35 1 -0.000022744 -0.000042214 -0.000361145 36 1 0.000441800 0.000647594 -0.000456263 37 1 -0.000006572 0.000041347 0.000243185 38 1 -0.000119588 0.000162393 0.000079056 39 1 -0.000000038 0.000073179 -0.000049673 40 1 0.000012513 -0.000125702 0.000010650 41 1 -0.000055800 0.000088267 -0.000007618 42 1 -0.000030580 -0.000532658 -0.000170282 43 1 -0.000055754 -0.000238416 -0.000414787 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043929 RMS 0.002258280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006360875 RMS 0.001112169 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-03 DEPred=-1.49D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 5.0454D-01 7.0089D-01 Trust test= 1.14D+00 RLast= 2.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00352 0.01002 0.01076 0.01089 Eigenvalues --- 0.01300 0.01366 0.01469 0.01507 0.01608 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01899 Eigenvalues --- 0.01963 0.02022 0.02055 0.02059 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02172 Eigenvalues --- 0.02183 0.02189 0.02192 0.02218 0.02246 Eigenvalues --- 0.02284 0.02286 0.02383 0.02417 0.02460 Eigenvalues --- 0.02488 0.02528 0.04214 0.05377 0.05503 Eigenvalues --- 0.06790 0.07415 0.09470 0.12104 0.12885 Eigenvalues --- 0.15986 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16163 0.17177 0.18399 0.22001 0.22039 Eigenvalues --- 0.22071 0.22968 0.23489 0.23514 0.23703 Eigenvalues --- 0.23825 0.24069 0.24364 0.24971 0.24976 Eigenvalues --- 0.24986 0.24989 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25541 0.26489 0.26973 0.29629 Eigenvalues --- 0.33356 0.34364 0.34590 0.35089 0.35163 Eigenvalues --- 0.35229 0.35507 0.35538 0.35554 0.35655 Eigenvalues --- 0.35719 0.35724 0.36015 0.36039 0.36129 Eigenvalues --- 0.38631 0.40990 0.41434 0.41467 0.42183 Eigenvalues --- 0.42464 0.42642 0.43921 0.45154 0.45202 Eigenvalues --- 0.46009 0.46400 0.46579 0.46873 0.47427 Eigenvalues --- 0.47963 0.48758 0.50050 0.50583 0.51998 Eigenvalues --- 0.52736 0.53357 0.54006 0.54197 0.55153 Eigenvalues --- 0.59088 0.62479 1.30736 RFO step: Lambda=-3.32340191D-03 EMin= 2.29999941D-03 Quartic linear search produced a step of 0.25293. Iteration 1 RMS(Cart)= 0.10089747 RMS(Int)= 0.00560839 Iteration 2 RMS(Cart)= 0.01005507 RMS(Int)= 0.00016928 Iteration 3 RMS(Cart)= 0.00009299 RMS(Int)= 0.00016086 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37995 -0.00107 -0.00194 -0.01315 -0.01511 3.36484 R2 3.19930 -0.00359 -0.00585 -0.03786 -0.04372 3.15558 R3 2.57391 0.00348 0.00316 0.02166 0.02482 2.59873 R4 2.60851 0.00528 0.00358 0.02873 0.03232 2.64083 R5 1.82518 -0.00026 -0.00009 -0.00103 -0.00112 1.82406 R6 2.68900 -0.00199 -0.00086 -0.00988 -0.01074 2.67826 R7 2.57786 -0.00023 0.00022 0.00037 0.00058 2.57845 R8 2.49814 -0.00050 0.00208 0.00760 0.00968 2.50782 R9 2.57766 -0.00168 0.00067 -0.00153 -0.00085 2.57680 R10 2.49425 0.00034 0.00014 0.00128 0.00142 2.49567 R11 2.55292 -0.00012 -0.00174 -0.00750 -0.00923 2.54369 R12 2.73831 0.00070 0.00117 0.00725 0.00843 2.74674 R13 2.53637 0.00271 0.00078 0.00970 0.01048 2.54685 R14 2.53249 -0.00251 -0.00242 -0.01586 -0.01826 2.51423 R15 2.18485 0.00008 0.00028 0.00124 0.00152 2.18637 R16 2.04032 -0.00027 -0.00007 -0.00130 -0.00137 2.03895 R17 2.03746 -0.00010 -0.00034 -0.00179 -0.00213 2.03533 R18 2.94739 0.00085 0.00085 0.00763 0.00848 2.95586 R19 2.05279 -0.00054 -0.00013 -0.00259 -0.00273 2.05006 R20 2.06104 -0.00016 -0.00064 -0.00322 -0.00386 2.05719 R21 2.97785 -0.00144 0.00003 -0.00731 -0.00728 2.97057 R22 2.80135 0.00061 0.00017 0.00307 0.00324 2.80459 R23 2.64359 0.00095 -0.00086 -0.00111 -0.00214 2.64145 R24 2.64322 -0.00120 0.00099 0.00076 0.00193 2.64515 R25 2.61843 -0.00026 -0.00067 -0.00389 -0.00490 2.61353 R26 2.04362 -0.00022 -0.00039 -0.00240 -0.00278 2.04084 R27 2.64033 -0.00217 0.00028 -0.00519 -0.00507 2.63525 R28 2.61055 0.00492 0.00410 0.03022 0.03449 2.64504 R29 2.05378 0.00022 -0.00011 0.00038 0.00028 2.05405 R30 2.57602 0.00257 0.00145 0.01283 0.01461 2.59064 R31 2.60877 -0.00103 -0.00219 -0.01186 -0.01404 2.59472 R32 2.04685 0.00059 0.00009 0.00255 0.00264 2.04949 R33 2.65517 0.00358 0.00344 0.02446 0.02792 2.68309 R34 2.03950 0.00010 -0.00022 -0.00052 -0.00074 2.03876 R35 2.78708 -0.00017 -0.00030 -0.00188 -0.00219 2.78489 R36 2.65186 -0.00001 0.00017 0.00070 0.00087 2.65273 R37 2.65375 -0.00039 0.00051 0.00093 0.00143 2.65518 R38 2.61986 0.00055 -0.00027 0.00044 0.00017 2.62003 R39 2.04564 -0.00019 -0.00076 -0.00382 -0.00458 2.04106 R40 2.65124 -0.00046 0.00026 -0.00027 -0.00000 2.65123 R41 2.04545 -0.00009 -0.00063 -0.00290 -0.00353 2.04192 R42 2.65217 0.00004 0.00037 0.00165 0.00202 2.65419 R43 2.70061 0.00030 -0.00048 -0.00102 -0.00150 2.69911 R44 2.61829 0.00030 -0.00062 -0.00174 -0.00236 2.61593 R45 2.04599 -0.00012 -0.00054 -0.00267 -0.00321 2.04278 R46 2.04375 0.00006 -0.00052 -0.00191 -0.00243 2.04132 A1 1.54474 0.00130 -0.00093 0.00263 0.00161 1.54635 A2 1.92122 0.00038 0.00105 0.00734 0.00839 1.92962 A3 1.80127 -0.00206 0.00224 -0.00194 0.00030 1.80157 A4 1.79836 -0.00200 0.00248 -0.00115 0.00134 1.79970 A5 1.90527 0.00111 -0.00034 0.00398 0.00362 1.90889 A6 2.11626 -0.00004 0.00156 0.00646 0.00799 2.12425 A7 2.26154 -0.00106 -0.00120 -0.01027 -0.01150 2.25004 A8 1.96234 0.00082 -0.00224 -0.00398 -0.00622 1.95612 A9 1.99630 0.00233 -0.00329 0.00016 -0.00314 1.99316 A10 2.15732 -0.00114 0.00162 -0.00004 0.00157 2.15889 A11 2.12955 -0.00119 0.00168 -0.00016 0.00152 2.13107 A12 1.92357 0.00063 -0.00108 -0.00103 -0.00211 1.92146 A13 2.21614 -0.00057 0.00139 0.00186 0.00323 2.21938 A14 2.14346 -0.00006 -0.00031 -0.00085 -0.00117 2.14229 A15 1.97002 -0.00018 -0.00188 -0.00934 -0.01124 1.95878 A16 1.87754 0.00017 0.00054 0.00654 0.00713 1.88467 A17 1.90389 -0.00035 -0.00026 -0.00943 -0.00973 1.89416 A18 1.92652 0.00023 0.00079 0.00869 0.00949 1.93600 A19 1.88049 0.00006 0.00092 0.00143 0.00223 1.88273 A20 1.90468 0.00007 -0.00009 0.00212 0.00202 1.90670 A21 1.82766 -0.00125 0.00038 -0.00334 -0.00309 1.82458 A22 1.95465 0.00049 0.00228 0.01835 0.02058 1.97523 A23 1.94678 0.00133 0.00132 0.01550 0.01685 1.96363 A24 1.94002 0.00193 0.00034 0.01544 0.01531 1.95533 A25 1.92664 -0.00040 -0.00383 -0.02362 -0.02741 1.89923 A26 1.86936 -0.00199 -0.00051 -0.02174 -0.02228 1.84708 A27 2.09031 0.00191 -0.00162 0.00417 0.00220 2.09251 A28 2.13755 -0.00093 0.00317 0.00874 0.01155 2.14910 A29 2.05428 -0.00096 -0.00146 -0.01090 -0.01269 2.04158 A30 2.07843 -0.00063 -0.00203 -0.01380 -0.01642 2.06201 A31 2.13614 0.00084 -0.00023 0.00586 0.00578 2.14192 A32 2.06737 -0.00021 0.00256 0.00875 0.01149 2.07886 A33 2.05897 -0.00043 -0.00158 -0.00838 -0.00980 2.04917 A34 2.08949 -0.00063 0.00040 -0.00132 -0.00076 2.08873 A35 2.13422 0.00105 0.00142 0.01013 0.01098 2.14520 A36 2.05759 0.00251 0.00516 0.03627 0.04139 2.09898 A37 2.07730 -0.00141 -0.00280 -0.02078 -0.02370 2.05360 A38 2.14738 -0.00110 -0.00200 -0.01493 -0.01706 2.13032 A39 2.09902 -0.00636 -0.01149 -0.07885 -0.08949 2.00953 A40 2.05733 -0.00302 -0.00327 -0.02936 -0.03335 2.02399 A41 2.08575 -0.00137 -0.00510 -0.02811 -0.03392 2.05183 A42 2.13921 0.00443 0.00848 0.05955 0.06813 2.20734 A43 2.23900 0.00110 -0.00025 0.00558 0.00532 2.24432 A44 2.04381 -0.00120 0.00017 -0.00794 -0.00778 2.03603 A45 2.00036 0.00010 0.00008 0.00234 0.00241 2.00277 A46 1.96588 -0.00129 0.00226 0.00283 0.00502 1.97090 A47 2.19240 0.00083 -0.00038 0.00242 0.00203 2.19443 A48 2.12379 0.00046 -0.00193 -0.00584 -0.00778 2.11600 A49 1.95699 0.00005 0.00156 0.00626 0.00773 1.96472 A50 2.09250 0.00020 -0.00124 -0.00301 -0.00432 2.08818 A51 2.23355 -0.00025 -0.00032 -0.00288 -0.00327 2.23028 A52 1.99463 -0.00087 -0.00067 -0.00733 -0.00798 1.98665 A53 2.10233 0.00113 0.00165 0.01263 0.01427 2.11659 A54 2.18621 -0.00026 -0.00095 -0.00533 -0.00630 2.17991 A55 2.11708 0.00019 -0.00190 -0.00682 -0.00872 2.10837 A56 2.08873 -0.00036 0.00049 0.00007 0.00056 2.08929 A57 2.07737 0.00017 0.00141 0.00675 0.00815 2.08552 A58 2.10695 -0.00011 -0.00085 -0.00404 -0.00490 2.10205 A59 2.10849 0.00013 0.00087 0.00444 0.00530 2.11379 A60 2.06771 -0.00002 -0.00001 -0.00037 -0.00038 2.06733 A61 2.09053 -0.00010 -0.00084 -0.00398 -0.00482 2.08571 A62 2.09708 0.00008 -0.00053 -0.00166 -0.00219 2.09490 A63 2.09556 0.00003 0.00137 0.00564 0.00701 2.10258 A64 2.09398 0.00018 0.00192 0.00881 0.01073 2.10471 A65 2.09366 0.00004 -0.00075 -0.00285 -0.00360 2.09006 A66 2.09555 -0.00022 -0.00117 -0.00596 -0.00713 2.08842 A67 2.09093 -0.00006 -0.00131 -0.00575 -0.00706 2.08387 A68 2.09466 0.00000 0.00138 0.00559 0.00697 2.10162 A69 2.09760 0.00006 -0.00008 0.00017 0.00009 2.09769 A70 2.10661 -0.00007 -0.00033 -0.00178 -0.00211 2.10451 A71 2.08366 0.00011 0.00142 0.00664 0.00806 2.09173 A72 2.09291 -0.00004 -0.00110 -0.00486 -0.00596 2.08695 A73 3.14668 -0.00043 0.00170 -0.02264 -0.02095 3.12573 A74 3.14211 -0.00004 0.00023 -0.00167 -0.00145 3.14067 D1 -0.01754 0.00040 -0.00275 0.02009 0.01738 -0.00016 D2 3.07365 0.00023 -0.00389 0.00661 0.00270 3.07636 D3 0.01111 -0.00040 0.00329 -0.01908 -0.01580 -0.00469 D4 3.13579 -0.00008 0.00285 0.00239 0.00522 3.14101 D5 -2.84493 -0.00080 -0.00451 -0.02548 -0.02996 -2.87489 D6 -0.74068 0.00102 -0.00264 0.00105 -0.00178 -0.74246 D7 1.35429 -0.00026 -0.00084 -0.00335 -0.00403 1.35027 D8 -0.00033 0.00016 -0.00099 0.00479 0.00382 0.00348 D9 3.13512 0.00003 -0.00068 -0.00150 -0.00218 3.13294 D10 -0.00188 -0.00007 0.00061 -0.00063 -0.00002 -0.00190 D11 -3.14033 -0.00004 0.00216 0.00604 0.00820 -3.13214 D12 -0.00336 0.00014 -0.00048 0.00596 0.00550 0.00214 D13 -3.13044 0.00005 -0.00162 -0.00473 -0.00645 -3.13689 D14 0.00230 -0.00019 0.00092 -0.00673 -0.00582 -0.00352 D15 -3.13326 -0.00005 0.00062 -0.00055 0.00007 -3.13320 D16 0.00342 -0.00004 -0.00011 -0.00343 -0.00354 -0.00012 D17 -3.14115 -0.00007 -0.00158 -0.00976 -0.01131 3.13072 D18 3.12892 0.00008 0.00119 0.00863 0.00976 3.13868 D19 -0.01566 0.00005 -0.00028 0.00230 0.00199 -0.01367 D20 1.77547 0.00027 -0.00039 0.01084 0.01041 1.78588 D21 -0.35408 -0.00003 -0.00055 0.00129 0.00073 -0.35335 D22 -2.41795 -0.00001 -0.00061 0.00022 -0.00034 -2.41829 D23 -1.34834 0.00014 -0.00180 -0.00244 -0.00428 -1.35261 D24 2.80530 -0.00016 -0.00197 -0.01198 -0.01395 2.79135 D25 0.74143 -0.00015 -0.00202 -0.01305 -0.01502 0.72641 D26 0.01931 -0.00027 0.00140 -0.01547 -0.01404 0.00528 D27 -3.07413 -0.00012 0.00244 -0.00286 -0.00040 -3.07454 D28 -0.01092 -0.00005 0.00120 0.00075 0.00198 -0.00895 D29 3.13736 0.00010 -0.00105 0.00437 0.00333 3.14070 D30 1.15023 -0.00029 0.00337 -0.02177 -0.01845 1.13178 D31 -0.96371 -0.00115 0.00023 -0.05011 -0.04992 -1.01363 D32 -3.03551 0.00036 0.00315 -0.01760 -0.01433 -3.04984 D33 -3.03120 -0.00002 0.00335 -0.01358 -0.01031 -3.04151 D34 1.13805 -0.00089 0.00021 -0.04192 -0.04178 1.09627 D35 -0.93376 0.00062 0.00313 -0.00941 -0.00619 -0.93995 D36 -0.95296 0.00023 0.00424 -0.00517 -0.00097 -0.95393 D37 -3.06690 -0.00064 0.00110 -0.03350 -0.03244 -3.09934 D38 1.14449 0.00087 0.00402 -0.00100 0.00314 1.14763 D39 0.00306 -0.00032 0.02080 -0.14550 -0.12478 -0.12172 D40 -3.08804 -0.00084 0.01878 -0.19333 -0.17483 3.02031 D41 2.04072 -0.00033 0.02292 -0.12801 -0.10481 1.93591 D42 -1.05038 -0.00084 0.02091 -0.17584 -0.15486 -1.20525 D43 -2.13655 -0.00094 0.01810 -0.16155 -0.14333 -2.27989 D44 1.05553 -0.00146 0.01609 -0.20938 -0.19339 0.86214 D45 0.12594 -0.00039 -0.00336 -0.01672 -0.02013 0.10580 D46 -3.02112 -0.00038 -0.00535 -0.02256 -0.02795 -3.04907 D47 -1.89835 0.00059 -0.00225 -0.00733 -0.00927 -1.90762 D48 1.23778 0.00060 -0.00424 -0.01317 -0.01709 1.22069 D49 2.27044 -0.00029 -0.00007 0.00116 0.00082 2.27126 D50 -0.87662 -0.00028 -0.00206 -0.00468 -0.00700 -0.88362 D51 -3.12188 0.00001 -0.00276 -0.01736 -0.02021 3.14110 D52 -0.03476 -0.00001 0.00290 0.00069 0.00348 -0.03127 D53 -0.02840 0.00050 -0.00069 0.02875 0.02749 -0.00091 D54 3.05872 0.00048 0.00497 0.04681 0.05118 3.10991 D55 0.06633 -0.00076 -0.00064 -0.03532 -0.03613 0.03021 D56 -3.12098 0.00017 0.00167 0.01706 0.01840 -3.10258 D57 -3.02575 -0.00134 -0.00260 -0.08261 -0.08521 -3.11096 D58 0.07011 -0.00041 -0.00029 -0.03023 -0.03067 0.03944 D59 3.12994 0.00002 -0.00428 -0.01720 -0.02167 3.10827 D60 -0.04567 -0.00005 0.00168 -0.00249 -0.00121 -0.04688 D61 0.04066 0.00001 -0.00960 -0.03449 -0.04435 -0.00368 D62 -3.13495 -0.00007 -0.00364 -0.01978 -0.02389 3.12435 D63 -3.09672 -0.00030 0.00515 -0.00380 0.00103 -3.09569 D64 0.08935 -0.00021 -0.00153 -0.01708 -0.01872 0.07063 D65 0.07947 -0.00023 -0.00085 -0.01863 -0.01971 0.05975 D66 -3.01765 -0.00013 -0.00753 -0.03191 -0.03946 -3.05710 D67 -0.03791 0.00026 -0.00036 0.01652 0.01621 -0.02170 D68 3.05729 0.00015 0.00658 0.03029 0.03675 3.09405 D69 3.05862 0.00095 0.00337 0.06111 0.06431 3.12293 D70 -0.03653 0.00004 0.00096 0.00789 0.00893 -0.02759 D71 0.04975 0.00034 -0.00120 0.01280 0.01157 0.06131 D72 3.13667 0.00010 -0.00233 -0.00156 -0.00387 3.13280 D73 -3.08649 0.00034 0.00074 0.01855 0.01928 -3.06721 D74 0.00043 0.00010 -0.00038 0.00419 0.00384 0.00428 D75 -0.00287 0.00036 -0.00333 0.01515 0.01181 0.00894 D76 3.13166 0.00021 -0.00093 0.01141 0.01049 -3.14104 D77 -3.12586 -0.00000 -0.00283 -0.00848 -0.01132 -3.13718 D78 0.00866 -0.00015 -0.00042 -0.01222 -0.01264 -0.00397 D79 -3.00495 -0.00013 0.00062 -0.00788 -0.00726 -3.01221 D80 0.13542 -0.00013 0.00049 -0.00832 -0.00782 0.12760 D81 0.14412 0.00004 -0.00191 -0.00384 -0.00576 0.13836 D82 -2.99870 0.00004 -0.00203 -0.00428 -0.00631 -3.00501 D83 -3.14042 -0.00003 -0.00074 -0.00398 -0.00471 3.13805 D84 0.01097 -0.00004 -0.00134 -0.00685 -0.00819 0.00277 D85 0.00239 -0.00003 -0.00062 -0.00354 -0.00415 -0.00176 D86 -3.12941 -0.00004 -0.00122 -0.00641 -0.00763 -3.13704 D87 3.13969 0.00001 0.00083 0.00356 0.00439 -3.13910 D88 0.00009 0.00003 0.00098 0.00494 0.00593 0.00602 D89 -0.00310 0.00001 0.00071 0.00312 0.00384 0.00074 D90 3.14049 0.00003 0.00086 0.00450 0.00537 -3.13733 D91 -0.00031 0.00002 0.00007 0.00124 0.00131 0.00101 D92 -3.13908 0.00001 -0.00009 0.00005 -0.00004 -3.13912 D93 3.13171 0.00003 0.00066 0.00408 0.00473 3.13645 D94 -0.00706 0.00002 0.00050 0.00289 0.00338 -0.00368 D95 -0.00111 0.00000 0.00039 0.00151 0.00189 0.00078 D96 3.14106 0.00000 0.00007 0.00053 0.00060 -3.14153 D97 3.13766 0.00001 0.00055 0.00269 0.00324 3.14090 D98 -0.00335 0.00002 0.00023 0.00171 0.00194 -0.00141 D99 0.00041 -0.00002 -0.00029 -0.00191 -0.00220 -0.00179 D100 3.14126 -0.00001 -0.00049 -0.00221 -0.00269 3.13857 D101 3.14143 -0.00002 0.00002 -0.00093 -0.00091 3.14052 D102 -0.00091 -0.00001 -0.00017 -0.00123 -0.00140 -0.00231 D103 0.00171 0.00001 -0.00027 -0.00043 -0.00069 0.00102 D104 3.14130 -0.00001 -0.00041 -0.00181 -0.00221 3.13909 D105 -3.13913 0.00000 -0.00007 -0.00014 -0.00021 -3.13935 D106 0.00046 -0.00001 -0.00021 -0.00152 -0.00173 -0.00127 Item Value Threshold Converged? Maximum Force 0.006361 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.679548 0.001800 NO RMS Displacement 0.105874 0.001200 NO Predicted change in Energy=-2.116041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.083010 5.338810 7.710792 2 9 0 -0.217037 7.521704 1.227240 3 9 0 2.642315 10.159506 5.053131 4 8 0 2.645960 5.892986 4.988885 5 1 0 1.710166 5.681600 4.882519 6 7 0 5.334039 5.995081 1.728031 7 7 0 5.001525 8.068626 2.548414 8 7 0 4.768928 7.133181 3.512886 9 7 0 1.837094 7.742927 8.718839 10 7 0 0.065114 9.117414 15.998745 11 6 0 5.334002 7.340056 1.498284 12 6 0 4.973167 5.904737 3.001907 13 6 0 4.362533 7.506855 4.857469 14 6 0 2.830930 7.294252 5.093340 15 6 0 1.958114 8.111188 4.072626 16 6 0 1.223567 7.440115 3.090825 17 6 0 0.467645 8.194447 2.212011 18 6 0 0.365713 9.582525 2.298739 19 6 0 1.100062 10.284986 3.261246 20 6 0 1.870064 9.508088 4.087628 21 6 0 2.476598 7.815484 6.436989 22 6 0 2.122419 7.112756 7.562175 23 6 0 1.684828 5.523599 9.321924 24 6 0 1.597528 6.886913 9.708794 25 6 0 1.265107 7.358982 11.064686 26 6 0 1.166010 6.456947 12.135698 27 6 0 0.856935 6.909810 13.409143 28 6 0 0.641754 8.279749 13.621963 29 6 0 0.735961 9.191838 12.558033 30 6 0 1.046349 8.728315 11.291121 31 6 0 0.323121 8.752108 14.931700 32 1 0 5.592196 7.785337 0.550008 33 1 0 4.858903 5.005466 3.583534 34 1 0 1.246227 6.366451 2.976568 35 1 0 -0.314830 10.082296 1.614220 36 1 0 2.507997 8.891974 6.565101 37 1 0 1.530833 4.650751 9.937044 38 1 0 1.333034 5.399568 11.992069 39 1 0 0.784587 6.209933 14.229203 40 1 0 0.566862 10.246433 12.724699 41 1 0 1.117247 9.427006 10.470340 42 1 0 4.638430 8.544188 5.014650 43 1 0 4.899994 6.881012 5.567779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.217457 0.000000 3 F 5.533091 5.456312 0.000000 4 O 2.834220 4.999944 4.267005 0.000000 5 H 2.873264 4.523401 4.577079 0.965251 0.000000 6 N 6.840563 5.778911 5.970268 4.227216 4.814719 7 N 6.528382 5.410916 4.026321 4.029639 4.688175 8 N 5.296823 5.498634 4.006679 2.867690 3.652260 9 N 2.618475 7.771257 4.463815 4.241356 4.356894 10 N 9.329518 14.860123 11.293112 11.759027 11.750808 11 C 7.291720 5.560620 5.275548 4.637226 5.228356 12 C 5.553996 5.718587 5.267205 3.060083 3.772753 13 C 4.247128 5.843906 3.167647 2.359759 3.219819 14 C 3.351745 4.928343 2.871737 1.417276 1.975146 15 C 4.575798 3.629737 2.371736 2.496614 2.572994 16 C 5.147642 2.356893 3.641233 2.831861 2.557209 17 C 6.403176 1.375189 4.081987 4.213408 3.871676 18 C 7.088621 2.394722 3.619737 5.103833 4.868335 19 C 6.725273 3.675277 2.367518 4.966307 4.918528 20 C 5.527706 4.059991 1.397467 3.805685 3.911448 21 C 2.812721 5.872262 2.727080 2.412817 2.749046 22 C 1.780597 6.765478 3.980990 2.895472 3.065732 23 C 1.669863 8.551808 6.374246 4.453701 4.442288 24 C 2.573777 8.696687 5.785900 4.936055 4.975781 25 C 3.999833 9.949802 6.773361 6.400880 6.421127 26 C 4.655203 11.047216 8.127188 7.320195 7.314771 27 C 6.036763 12.244451 9.141719 8.668061 8.656778 28 C 6.757832 12.447542 8.997812 9.178427 9.179857 29 C 6.336884 11.492798 7.803468 8.474817 8.496137 30 C 5.038071 10.214389 6.596054 7.093379 7.126941 31 C 8.178589 13.770181 10.244293 10.603289 10.598960 32 H 8.341265 5.854513 5.883586 5.653752 6.185993 33 H 4.985074 6.135857 5.799750 2.767638 3.472617 34 H 4.916211 2.556540 4.544056 2.496566 2.077717 35 H 8.088170 2.591515 4.536164 6.140437 5.843673 36 H 3.757419 6.147862 1.977557 3.390785 3.711350 37 H 2.394686 9.335850 7.445427 5.222158 5.161689 38 H 4.346894 11.080962 8.515873 7.142257 7.125129 39 H 6.703316 13.106297 10.161229 9.431259 9.407249 40 H 7.177934 11.841883 7.947831 9.116906 9.145744 41 H 5.026047 9.531285 5.675257 6.698703 6.753026 42 H 4.906506 6.242235 2.568113 3.316544 4.097144 43 H 3.860866 6.740531 4.013789 2.528236 3.476085 6 7 8 9 10 6 N 0.000000 7 N 2.254591 0.000000 8 N 2.190965 1.363585 0.000000 9 N 8.009680 6.942179 6.005779 0.000000 10 N 15.529449 14.365915 13.489245 7.617491 0.000000 11 C 1.364457 1.320654 2.102552 8.032875 15.530085 12 C 1.327083 2.211080 1.346064 6.774747 14.259315 13 C 3.608694 2.460820 1.453511 4.619929 12.049470 14 C 4.390752 3.433335 2.505916 3.785929 11.397434 15 C 4.622975 3.404025 3.028280 4.662355 12.117271 16 C 4.565228 3.868101 3.583563 5.669448 13.067889 17 C 5.362205 4.548084 4.617315 6.664689 13.823456 18 C 6.154651 4.883132 5.182831 6.838623 13.711194 19 C 6.219373 4.543324 4.843323 6.065525 12.832701 20 C 5.468824 3.774557 3.791296 4.956308 12.053430 21 C 5.801131 4.643313 3.777657 2.370879 9.946731 22 C 6.752847 5.860098 4.837476 1.347737 8.912175 23 C 8.438379 7.959779 6.771067 2.304845 7.753638 24 C 8.857169 8.015902 6.964747 1.330475 6.847402 25 C 10.275678 9.326913 8.328111 2.444909 5.373733 26 C 11.220754 10.451063 9.369696 3.712011 4.818006 27 C 12.543108 11.682290 10.643753 4.863512 3.493785 28 C 12.988567 11.902759 10.979145 5.075199 2.585205 29 C 12.192231 10.938423 10.115214 4.248676 3.506291 30 C 10.830860 9.618395 8.769434 2.865816 4.824515 31 C 14.389140 13.255202 12.360236 6.473809 1.156979 32 H 2.158565 2.103038 3.143520 8.990683 16.461668 33 H 2.155918 3.236474 2.130788 6.557162 13.929321 34 H 4.290333 4.145235 3.644850 5.934432 13.361883 35 H 6.973379 5.761183 6.176311 7.783254 14.421856 36 H 6.306802 4.798892 4.185831 2.531601 9.747416 37 H 9.146556 8.849826 7.610356 3.337570 7.670961 38 H 11.032368 10.476847 9.311677 4.057024 5.611012 39 H 13.304998 12.556996 11.470258 5.815665 3.478846 40 H 12.717180 11.312200 10.592790 4.891621 3.499402 41 H 10.295019 8.926910 8.185510 2.534178 5.636141 42 H 4.217071 2.537779 2.064768 4.712803 11.911932 43 H 3.964458 3.246121 2.074452 4.478106 11.712498 11 12 13 14 15 11 C 0.000000 12 C 2.109792 0.000000 13 C 3.500814 2.526414 0.000000 14 C 4.380856 3.300610 1.564175 0.000000 15 C 4.314916 3.886567 2.600467 1.571957 0.000000 16 C 4.409294 4.052750 3.602581 2.571956 1.397795 17 C 4.992076 5.115314 4.758297 3.833735 2.385439 18 C 5.509382 5.937103 5.179775 4.373017 2.801294 19 C 5.450403 5.852758 4.572708 3.911133 2.473862 20 C 4.837761 4.877722 3.287855 2.614534 1.399753 21 C 5.725521 4.656565 2.479291 1.484125 2.438540 22 C 6.865618 5.511998 3.533958 2.574893 3.633293 23 C 8.821866 7.134498 5.570886 4.725429 5.858791 24 C 9.032112 7.572446 5.618267 4.794749 5.778863 25 C 10.395783 8.992938 6.938692 6.173569 7.066468 26 C 11.458910 9.910879 8.018272 7.284768 8.269043 27 C 12.731763 11.236729 9.261576 8.555526 9.477682 28 C 13.033948 11.712703 9.552901 8.860085 9.641113 29 C 12.119781 10.958032 8.676973 7.981939 8.640809 30 C 10.780115 9.597059 7.340362 6.607098 7.301974 31 C 14.406924 13.116798 10.925091 10.257084 11.000158 32 H 1.078966 3.151454 4.488189 5.339253 5.071643 33 H 3.166116 1.077049 2.850656 3.410386 4.277768 34 H 4.454563 3.755516 3.814403 2.802289 2.179961 35 H 6.280337 6.880450 6.247343 5.456490 3.885268 36 H 6.005613 5.262794 2.876433 2.196152 2.669163 37 H 9.638937 7.843358 6.479038 5.669199 6.822653 38 H 11.397050 9.712300 8.032499 7.309308 8.394116 39 H 13.566527 11.987056 10.114994 9.424821 10.399423 40 H 12.538143 11.523824 9.154546 8.489936 9.019602 41 H 10.130852 9.113286 6.761892 6.033032 6.585528 42 H 3.781347 3.336148 1.084843 2.198997 2.873846 43 H 4.118236 2.746300 1.088616 2.162611 3.521856 16 17 18 19 20 16 C 0.000000 17 C 1.383022 0.000000 18 C 2.439926 1.394516 0.000000 19 C 2.852647 2.423057 1.399693 0.000000 20 C 2.384971 2.685214 2.338533 1.370905 0.000000 21 C 3.592743 4.693607 4.970250 4.251898 2.958427 22 C 4.572534 5.703735 6.073675 5.441162 4.227739 23 C 6.535472 7.691933 8.218277 7.729462 6.580905 24 C 6.651570 7.693377 7.980765 7.305152 6.208248 25 C 7.974381 8.927699 9.088172 8.335611 7.325569 26 C 9.098333 10.098822 10.352559 9.665099 8.635774 27 C 10.338439 11.277305 11.437909 10.697230 9.729754 28 C 10.580565 11.411600 11.401264 10.562929 9.691290 29 C 9.640244 10.397449 10.273403 9.367912 8.551839 30 C 8.302753 9.113186 9.058469 8.179547 7.292246 31 C 11.947320 12.732728 12.660296 11.796306 10.979910 32 H 5.065554 5.402837 5.796901 5.811912 5.416354 33 H 4.402947 5.597663 6.541325 6.488921 5.427787 34 H 1.079964 2.128922 3.402630 3.931581 3.390208 35 H 3.395314 2.129225 1.086958 2.180757 3.349810 36 H 3.978474 4.857878 4.823700 3.852041 2.631431 37 H 7.399032 8.565296 9.166439 8.746225 7.610812 38 H 9.132796 10.208320 10.601579 10.007440 8.924602 39 H 11.214701 12.184074 12.405072 11.704771 10.719498 40 H 10.055755 10.711541 10.449013 9.478540 8.765984 41 H 7.643055 8.375034 8.207561 7.259991 6.427466 42 H 4.072022 5.037118 5.168213 4.315652 3.074463 43 H 4.468110 5.712444 6.208421 5.598805 4.274675 21 22 23 24 25 21 C 0.000000 22 C 1.373067 0.000000 23 C 3.768618 2.411145 0.000000 24 C 3.512793 2.221370 1.419828 0.000000 25 C 4.805380 3.614304 2.565543 1.473702 0.000000 26 C 6.003212 4.718254 3.009590 2.502188 1.403765 27 C 7.214879 5.985788 4.394581 3.773802 2.421743 28 C 7.430077 6.346280 5.212936 4.262205 2.788557 29 C 6.510863 5.586003 4.982842 3.764723 2.422692 30 C 5.142127 4.203925 3.815179 2.489642 1.405062 31 C 8.813333 7.761111 6.614159 5.690502 4.216863 32 H 6.660661 7.852528 9.865571 10.032342 11.378221 33 H 4.659805 5.268644 6.578171 7.189939 8.626821 34 H 3.948167 4.727841 6.416098 6.761447 8.148811 35 H 6.015781 7.080715 9.175460 8.910091 9.961122 36 H 1.084542 2.075679 4.429857 3.838232 4.913359 37 H 4.812524 3.471519 1.078866 2.248770 2.945625 38 H 6.164682 4.814779 2.696074 2.737791 2.168861 39 H 8.133836 6.859602 5.036157 4.642551 3.400792 40 H 7.006561 6.236292 5.927384 4.630803 3.403023 41 H 4.551127 3.850136 4.108235 2.694939 2.156810 42 H 2.688415 3.856059 6.033268 5.833406 7.027585 43 H 2.738907 3.427280 5.125765 5.296633 6.607333 26 27 28 29 30 26 C 0.000000 27 C 1.386461 0.000000 28 C 2.409655 1.402972 0.000000 29 C 2.800524 2.438580 1.404539 0.000000 30 C 2.426261 2.798009 2.407849 1.384290 0.000000 31 C 3.714277 2.448918 1.428307 2.449101 3.711798 32 H 12.473330 13.731226 13.986684 13.028964 11.701514 33 H 9.427819 10.778908 11.369931 10.726881 9.370275 34 H 9.159929 10.453966 10.832845 10.002382 8.645816 35 H 11.226645 12.270205 12.179907 11.030146 9.865520 36 H 6.225901 7.314088 7.325093 6.256617 4.949592 37 H 2.868715 4.196780 5.247735 5.303101 4.323746 38 H 1.080082 2.124994 3.380809 3.880479 3.413806 39 H 2.142256 1.080538 2.161778 3.418615 3.878543 40 H 3.881509 3.418430 2.162993 1.080993 2.142368 41 H 3.405444 3.878221 3.387480 2.135215 1.080221 42 H 8.192899 9.350850 9.493639 8.517706 7.234019 43 H 7.567036 8.822366 9.217318 8.458293 7.142811 31 32 33 34 35 31 C 0.000000 32 H 15.347014 0.000000 33 H 12.782469 4.179435 0.000000 34 H 12.225738 5.175796 3.907955 0.000000 35 H 13.398943 6.426626 7.511320 4.254457 0.000000 36 H 8.648307 6.849691 5.433365 4.565950 5.822066 37 H 6.574671 10.697510 7.181153 7.174458 10.108292 38 H 4.571748 12.439980 9.126365 9.067616 11.504050 39 H 2.677519 14.584765 11.462158 11.263188 13.241667 40 H 2.676429 13.399032 11.377621 10.513889 11.146617 41 H 4.581468 11.006054 8.998783 8.095694 8.995061 42 H 10.817254 4.628018 3.823513 4.517007 6.201894 43 H 10.589229 5.145383 2.730675 4.508787 7.285139 36 37 38 39 40 36 H 0.000000 37 H 5.505708 0.000000 38 H 6.559681 2.196129 0.000000 39 H 8.300720 4.627155 2.441773 0.000000 40 H 6.598728 6.325498 4.961439 4.313267 0.000000 41 H 4.179873 4.823699 4.310740 4.958757 2.460999 42 H 2.657743 7.003282 8.336585 10.257136 8.883701 43 H 3.280286 5.951116 7.495958 9.612866 9.017960 41 42 43 41 H 0.000000 42 H 6.553064 0.000000 43 H 6.695250 1.772152 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3083858 0.0584577 0.0548520 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 2789.8759691697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.16D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.23D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.022301 0.004041 -0.000542 Rot= 0.999999 -0.000509 -0.000061 -0.001323 Ang= -0.16 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 3.11D-15 for 292. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 955 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 292. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3327 338. Error on total polarization charges = 0.02567 SCF Done: E(RB3LYP) = -1755.13147177 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016730 -0.000230203 -0.002644172 2 9 -0.000198092 0.001996396 0.002280178 3 9 0.005635325 0.005022523 -0.001966403 4 8 -0.000687229 0.001435466 0.000343425 5 1 -0.001247660 0.000250485 -0.001127606 6 7 -0.000362024 -0.002066453 0.001298688 7 7 -0.001207286 0.003365848 0.001305897 8 7 0.000522425 0.003409871 0.000124868 9 7 -0.001082541 -0.002779865 0.002092689 10 7 0.000437393 0.000046862 -0.002018442 11 6 -0.001042120 -0.003603826 0.005454147 12 6 0.002244223 0.000266581 -0.005793911 13 6 -0.000877272 -0.000837092 -0.003780925 14 6 -0.000150221 0.005047032 -0.001171309 15 6 0.000708519 -0.000229595 0.002536650 16 6 0.000134254 -0.000885258 -0.000106262 17 6 -0.000087783 0.002111528 -0.002329694 18 6 0.000307687 -0.002032707 -0.002103526 19 6 -0.001246227 -0.004505388 -0.001535132 20 6 -0.002187852 -0.001386709 0.000696194 21 6 -0.000298388 -0.002360204 0.004877177 22 6 0.002423756 0.002513412 -0.004453952 23 6 -0.000314964 -0.000853645 0.004162398 24 6 -0.000597468 0.000758814 0.000965540 25 6 0.000121917 -0.001130673 -0.000720595 26 6 -0.000455270 0.002740756 -0.000119354 27 6 0.000046400 0.001889031 -0.001468618 28 6 -0.000275126 0.001065247 0.000730466 29 6 0.000316202 -0.003135951 0.000238234 30 6 0.000333654 -0.001406231 -0.000294813 31 6 -0.000753871 -0.000433477 0.003710191 32 1 -0.000101266 0.000113418 -0.000164824 33 1 -0.000179757 -0.000945619 -0.000508866 34 1 0.000922648 -0.000954223 -0.000346810 35 1 -0.000465646 0.000522070 -0.000411653 36 1 -0.000323646 -0.003010782 0.000377425 37 1 -0.000406312 -0.000041448 0.000964367 38 1 0.000347251 -0.001118648 -0.000306336 39 1 -0.000211012 -0.000112420 0.001274166 40 1 -0.000221956 0.000714503 0.000721631 41 1 0.000351267 -0.000020697 -0.001326745 42 1 -0.000246981 0.001260732 -0.000406804 43 1 0.000358320 -0.000449462 0.000952418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793911 RMS 0.001896822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011167537 RMS 0.002186809 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.32D-03 DEPred=-2.12D-03 R=-6.21D-01 Trust test=-6.21D-01 RLast= 4.54D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00654 0.01004 0.01075 0.01089 Eigenvalues --- 0.01363 0.01388 0.01478 0.01510 0.01608 Eigenvalues --- 0.01690 0.01714 0.01758 0.01772 0.01908 Eigenvalues --- 0.01973 0.02046 0.02055 0.02084 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02175 Eigenvalues --- 0.02188 0.02191 0.02207 0.02214 0.02265 Eigenvalues --- 0.02283 0.02325 0.02413 0.02437 0.02482 Eigenvalues --- 0.02519 0.03067 0.04329 0.05432 0.06560 Eigenvalues --- 0.06875 0.07291 0.09372 0.10428 0.12808 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16057 Eigenvalues --- 0.16118 0.17034 0.19380 0.22002 0.22058 Eigenvalues --- 0.22140 0.22974 0.23498 0.23520 0.23709 Eigenvalues --- 0.23807 0.24068 0.24476 0.24961 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25537 0.26464 0.26973 0.27877 0.31469 Eigenvalues --- 0.33311 0.34572 0.34716 0.35089 0.35171 Eigenvalues --- 0.35258 0.35512 0.35540 0.35568 0.35704 Eigenvalues --- 0.35723 0.36001 0.36034 0.36116 0.36170 Eigenvalues --- 0.38644 0.40979 0.41068 0.41403 0.42228 Eigenvalues --- 0.42371 0.42985 0.43984 0.45154 0.45237 Eigenvalues --- 0.45958 0.46369 0.46499 0.46687 0.47425 Eigenvalues --- 0.47960 0.48587 0.50139 0.50486 0.51930 Eigenvalues --- 0.52750 0.53499 0.54019 0.54227 0.55066 Eigenvalues --- 0.59034 0.62488 1.30774 RFO step: Lambda=-1.13276117D-03 EMin= 2.29624734D-03 Quartic linear search produced a step of -0.61302. Iteration 1 RMS(Cart)= 0.08627982 RMS(Int)= 0.00387176 Iteration 2 RMS(Cart)= 0.00619552 RMS(Int)= 0.00008272 Iteration 3 RMS(Cart)= 0.00003012 RMS(Int)= 0.00008104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36484 0.00166 0.00927 -0.00557 0.00371 3.36855 R2 3.15558 0.00467 0.02680 -0.01693 0.00987 3.16545 R3 2.59873 -0.00251 -0.01522 0.01121 -0.00401 2.59472 R4 2.64083 0.00409 -0.01981 0.02194 0.00213 2.64296 R5 1.82406 0.00128 0.00069 0.00015 0.00084 1.82490 R6 2.67826 -0.00135 0.00658 -0.00867 -0.00209 2.67617 R7 2.57845 -0.00072 -0.00036 -0.00089 -0.00124 2.57721 R8 2.50782 -0.00486 -0.00593 -0.00097 -0.00691 2.50091 R9 2.57680 -0.00259 0.00052 -0.00494 -0.00442 2.57238 R10 2.49567 0.00015 -0.00087 0.00095 0.00009 2.49577 R11 2.54369 0.00345 0.00566 -0.00029 0.00536 2.54905 R12 2.74674 -0.00176 -0.00517 0.00232 -0.00285 2.74389 R13 2.54685 0.00243 -0.00643 0.00907 0.00265 2.54951 R14 2.51423 0.00121 0.01119 -0.00841 0.00277 2.51701 R15 2.18637 -0.00194 -0.00093 -0.00008 -0.00102 2.18536 R16 2.03895 0.00017 0.00084 -0.00090 -0.00006 2.03889 R17 2.03533 0.00054 0.00131 -0.00030 0.00101 2.03634 R18 2.95586 -0.00057 -0.00520 0.00449 -0.00071 2.95515 R19 2.05006 0.00108 0.00167 -0.00099 0.00068 2.05074 R20 2.05719 0.00106 0.00236 -0.00034 0.00202 2.05921 R21 2.97057 -0.00001 0.00446 -0.00721 -0.00275 2.96782 R22 2.80459 0.00385 -0.00199 0.00689 0.00490 2.80949 R23 2.64145 0.00256 0.00131 0.00329 0.00471 2.64616 R24 2.64515 0.00206 -0.00118 0.00033 -0.00090 2.64425 R25 2.61353 0.00124 0.00300 -0.00143 0.00172 2.61525 R26 2.04084 0.00101 0.00171 -0.00026 0.00144 2.04228 R27 2.63525 -0.00469 0.00311 -0.01001 -0.00687 2.62838 R28 2.64504 -0.00120 -0.02114 0.01799 -0.00326 2.64178 R29 2.05405 0.00079 -0.00017 0.00151 0.00134 2.05539 R30 2.59064 0.00113 -0.00896 0.00991 0.00082 2.59145 R31 2.59472 0.00198 0.00861 -0.00440 0.00421 2.59893 R32 2.04949 -0.00295 -0.00162 -0.00094 -0.00256 2.04693 R33 2.68309 -0.00043 -0.01712 0.01469 -0.00244 2.68065 R34 2.03876 0.00064 0.00046 0.00073 0.00119 2.03995 R35 2.78489 0.00010 0.00134 -0.00095 0.00039 2.78528 R36 2.65273 -0.00051 -0.00054 -0.00018 -0.00071 2.65202 R37 2.65518 -0.00157 -0.00088 -0.00171 -0.00259 2.65259 R38 2.62003 0.00134 -0.00010 0.00218 0.00207 2.62211 R39 2.04106 0.00119 0.00281 -0.00052 0.00229 2.04335 R40 2.65123 -0.00126 0.00000 -0.00201 -0.00200 2.64923 R41 2.04192 0.00105 0.00216 -0.00010 0.00207 2.04399 R42 2.65419 -0.00072 -0.00124 0.00004 -0.00119 2.65300 R43 2.69911 0.00150 0.00092 0.00164 0.00256 2.70166 R44 2.61593 0.00175 0.00144 0.00129 0.00273 2.61866 R45 2.04278 0.00085 0.00197 -0.00032 0.00165 2.04443 R46 2.04132 0.00102 0.00149 0.00055 0.00204 2.04336 A1 1.54635 0.00230 -0.00099 0.00835 0.00737 1.55373 A2 1.92962 -0.00087 -0.00515 0.00248 -0.00266 1.92696 A3 1.80157 -0.00239 -0.00018 -0.01209 -0.01227 1.78930 A4 1.79970 -0.00350 -0.00082 -0.01264 -0.01346 1.78623 A5 1.90889 0.00075 -0.00222 0.00621 0.00399 1.91288 A6 2.12425 -0.00226 -0.00490 -0.00131 -0.00619 2.11806 A7 2.25004 0.00151 0.00705 -0.00487 0.00220 2.25224 A8 1.95612 0.00359 0.00381 0.00726 0.01106 1.96718 A9 1.99316 0.00412 0.00192 0.01507 0.01701 2.01016 A10 2.15889 -0.00200 -0.00096 -0.00728 -0.00825 2.15064 A11 2.13107 -0.00211 -0.00093 -0.00782 -0.00875 2.12232 A12 1.92146 0.00102 0.00130 0.00343 0.00471 1.92617 A13 2.21938 -0.00140 -0.00198 -0.00466 -0.00663 2.21275 A14 2.14229 0.00039 0.00072 0.00122 0.00195 2.14424 A15 1.95878 0.00143 0.00689 -0.00205 0.00486 1.96364 A16 1.88467 -0.00084 -0.00437 0.00090 -0.00350 1.88118 A17 1.89416 0.00015 0.00596 -0.00534 0.00064 1.89480 A18 1.93600 -0.00091 -0.00582 0.00239 -0.00343 1.93258 A19 1.88273 -0.00020 -0.00137 0.00075 -0.00055 1.88218 A20 1.90670 0.00039 -0.00124 0.00331 0.00208 1.90878 A21 1.82458 0.00443 0.00189 -0.00258 -0.00061 1.82397 A22 1.97523 -0.00397 -0.01262 -0.00437 -0.01691 1.95832 A23 1.96363 -0.00502 -0.01033 -0.00371 -0.01397 1.94966 A24 1.95533 -0.00421 -0.00938 0.00878 -0.00057 1.95476 A25 1.89923 -0.00037 0.01680 -0.00656 0.01010 1.90933 A26 1.84708 0.00871 0.01366 0.00814 0.02171 1.86879 A27 2.09251 -0.00929 -0.00135 -0.00708 -0.00837 2.08414 A28 2.14910 0.01117 -0.00708 0.01696 0.00994 2.15904 A29 2.04158 -0.00188 0.00778 -0.00988 -0.00180 2.03978 A30 2.06201 0.00217 0.01007 -0.00510 0.00534 2.06735 A31 2.14192 -0.00145 -0.00354 0.00390 0.00025 2.14217 A32 2.07886 -0.00071 -0.00704 0.00154 -0.00563 2.07323 A33 2.04917 0.00125 0.00601 -0.00167 0.00420 2.05337 A34 2.08873 -0.00139 0.00047 -0.00383 -0.00349 2.08524 A35 2.14520 0.00014 -0.00673 0.00543 -0.00107 2.14413 A36 2.09898 -0.00177 -0.02538 0.01866 -0.00670 2.09228 A37 2.05360 0.00107 0.01453 -0.01068 0.00389 2.05749 A38 2.13032 0.00070 0.01046 -0.00785 0.00265 2.13298 A39 2.00953 0.00505 0.05486 -0.03964 0.01495 2.02448 A40 2.02399 0.00603 0.02044 -0.01212 0.00812 2.03211 A41 2.05183 -0.00228 0.02079 -0.01915 0.00145 2.05328 A42 2.20734 -0.00371 -0.04177 0.03147 -0.01064 2.19671 A43 2.24432 -0.00284 -0.00326 0.00110 -0.00215 2.24217 A44 2.03603 0.00221 0.00477 -0.00383 0.00094 2.03697 A45 2.00277 0.00063 -0.00148 0.00269 0.00122 2.00399 A46 1.97090 -0.00396 -0.00308 -0.00905 -0.01210 1.95880 A47 2.19443 0.00094 -0.00125 0.00484 0.00361 2.19804 A48 2.11600 0.00304 0.00477 0.00394 0.00873 2.12473 A49 1.96472 -0.00163 -0.00474 -0.00077 -0.00549 1.95922 A50 2.08818 0.00165 0.00265 0.00343 0.00613 2.09431 A51 2.23028 -0.00001 0.00200 -0.00274 -0.00068 2.22960 A52 1.98665 -0.00029 0.00489 -0.00588 -0.00103 1.98562 A53 2.11659 -0.00049 -0.00875 0.00742 -0.00132 2.11527 A54 2.17991 0.00078 0.00386 -0.00162 0.00225 2.18216 A55 2.10837 0.00264 0.00534 0.00224 0.00758 2.11595 A56 2.08929 -0.00129 -0.00035 -0.00312 -0.00346 2.08583 A57 2.08552 -0.00135 -0.00500 0.00088 -0.00412 2.08141 A58 2.10205 0.00084 0.00300 -0.00047 0.00253 2.10458 A59 2.11379 -0.00060 -0.00325 0.00106 -0.00219 2.11160 A60 2.06733 -0.00024 0.00023 -0.00058 -0.00035 2.06698 A61 2.08571 0.00088 0.00296 -0.00039 0.00257 2.08828 A62 2.09490 0.00034 0.00134 0.00085 0.00219 2.09709 A63 2.10258 -0.00121 -0.00430 -0.00046 -0.00476 2.09781 A64 2.10471 -0.00201 -0.00658 0.00055 -0.00603 2.09868 A65 2.09006 0.00052 0.00221 -0.00003 0.00217 2.09224 A66 2.08842 0.00149 0.00437 -0.00052 0.00385 2.09227 A67 2.08387 0.00143 0.00433 0.00004 0.00436 2.08824 A68 2.10162 -0.00133 -0.00427 -0.00066 -0.00493 2.09669 A69 2.09769 -0.00010 -0.00006 0.00063 0.00057 2.09826 A70 2.10451 0.00022 0.00129 -0.00062 0.00068 2.10518 A71 2.09173 -0.00104 -0.00494 0.00056 -0.00439 2.08734 A72 2.08695 0.00083 0.00365 0.00006 0.00371 2.09066 A73 3.12573 0.00154 0.01284 0.00364 0.01648 3.14222 A74 3.14067 0.00007 0.00089 -0.00087 0.00002 3.14068 D1 -0.00016 -0.00033 -0.01066 0.02249 0.01179 0.01163 D2 3.07636 0.00020 -0.00166 0.01799 0.01631 3.09267 D3 -0.00469 0.00032 0.00969 -0.02273 -0.01309 -0.01778 D4 3.14101 -0.00004 -0.00320 -0.00424 -0.00748 3.13353 D5 -2.87489 0.00197 0.01837 0.00388 0.02223 -2.85266 D6 -0.74246 -0.00254 0.00109 0.01046 0.01158 -0.73087 D7 1.35027 0.00230 0.00247 0.01521 0.01766 1.36793 D8 0.00348 -0.00011 -0.00234 0.00573 0.00340 0.00689 D9 3.13294 0.00015 0.00134 0.00214 0.00348 3.13642 D10 -0.00190 0.00003 0.00001 -0.00174 -0.00171 -0.00361 D11 -3.13214 -0.00020 -0.00502 -0.00138 -0.00637 -3.13851 D12 0.00214 -0.00012 -0.00337 0.00560 0.00220 0.00434 D13 -3.13689 -0.00001 0.00396 -0.00178 0.00223 -3.13466 D14 -0.00352 0.00014 0.00357 -0.00709 -0.00353 -0.00705 D15 -3.13320 -0.00011 -0.00004 -0.00357 -0.00361 -3.13680 D16 -0.00012 0.00006 0.00217 -0.00245 -0.00029 -0.00040 D17 3.13072 0.00027 0.00694 -0.00285 0.00409 3.13481 D18 3.13868 -0.00008 -0.00598 0.00562 -0.00034 3.13834 D19 -0.01367 0.00014 -0.00122 0.00523 0.00404 -0.00963 D20 1.78588 -0.00074 -0.00638 0.00059 -0.00577 1.78011 D21 -0.35335 0.00006 -0.00045 -0.00172 -0.00216 -0.35551 D22 -2.41829 -0.00002 0.00021 -0.00322 -0.00304 -2.42133 D23 -1.35261 -0.00060 0.00262 -0.00838 -0.00573 -1.35834 D24 2.79135 0.00020 0.00855 -0.01068 -0.00212 2.78923 D25 0.72641 0.00012 0.00921 -0.01219 -0.00300 0.72340 D26 0.00528 0.00025 0.00860 -0.01557 -0.00701 -0.00173 D27 -3.07454 -0.00018 0.00025 -0.01137 -0.01114 -3.08568 D28 -0.00895 -0.00002 -0.00121 -0.00182 -0.00305 -0.01200 D29 3.14070 0.00001 -0.00204 0.00776 0.00568 -3.13681 D30 1.13178 0.00042 0.01131 -0.02859 -0.01726 1.11452 D31 -1.01363 0.00479 0.03060 -0.02660 0.00402 -1.00961 D32 -3.04984 -0.00320 0.00879 -0.03763 -0.02890 -3.07874 D33 -3.04151 -0.00031 0.00632 -0.02717 -0.02082 -3.06232 D34 1.09627 0.00406 0.02561 -0.02518 0.00047 1.09673 D35 -0.93995 -0.00393 0.00380 -0.03621 -0.03245 -0.97240 D36 -0.95393 -0.00049 0.00060 -0.02125 -0.02063 -0.97456 D37 -3.09934 0.00388 0.01989 -0.01926 0.00065 -3.09869 D38 1.14763 -0.00411 -0.00193 -0.03028 -0.03227 1.11536 D39 -0.12172 0.00144 0.07649 0.03482 0.11128 -0.01044 D40 3.02031 0.00314 0.10718 0.02737 0.13467 -3.12820 D41 1.93591 0.00148 0.06425 0.03465 0.09872 2.03463 D42 -1.20525 0.00318 0.09493 0.02721 0.12211 -1.08313 D43 -2.27989 0.00410 0.08787 0.03648 0.12433 -2.15556 D44 0.86214 0.00580 0.11855 0.02904 0.14772 1.00987 D45 0.10580 0.00158 0.01234 -0.00488 0.00750 0.11330 D46 -3.04907 0.00153 0.01713 -0.00839 0.00877 -3.04030 D47 -1.90762 -0.00075 0.00569 0.00447 0.01008 -1.89754 D48 1.22069 -0.00080 0.01048 0.00097 0.01136 1.23205 D49 2.27126 -0.00048 -0.00050 -0.00702 -0.00747 2.26379 D50 -0.88362 -0.00053 0.00429 -0.01052 -0.00620 -0.88981 D51 3.14110 0.00049 0.01239 0.00095 0.01331 -3.12877 D52 -0.03127 0.00075 -0.00214 0.01383 0.01167 -0.01960 D53 -0.00091 -0.00111 -0.01685 0.00796 -0.00850 -0.00940 D54 3.10991 -0.00084 -0.03138 0.02083 -0.01014 3.09977 D55 0.03021 0.00375 0.02215 0.01671 0.03894 0.06915 D56 -3.10258 -0.00119 -0.01128 -0.01032 -0.02150 -3.12408 D57 -3.11096 0.00541 0.05223 0.00947 0.06178 -3.04918 D58 0.03944 0.00046 0.01880 -0.01757 0.00134 0.04078 D59 3.10827 0.00124 0.01329 0.01332 0.02675 3.13502 D60 -0.04688 0.00065 0.00074 0.00685 0.00780 -0.03908 D61 -0.00368 0.00100 0.02719 0.00088 0.02822 0.02454 D62 3.12435 0.00041 0.01464 -0.00559 0.00928 3.13363 D63 -3.09569 -0.00033 -0.00063 -0.01904 -0.01946 -3.11515 D64 0.07063 -0.00056 0.01147 -0.02472 -0.01315 0.05748 D65 0.05975 0.00025 0.01209 -0.01245 -0.00025 0.05951 D66 -3.05710 0.00003 0.02419 -0.01813 0.00606 -3.05104 D67 -0.02170 -0.00079 -0.00994 0.00335 -0.00660 -0.02829 D68 3.09405 -0.00055 -0.02253 0.00927 -0.01318 3.08087 D69 3.12293 -0.00465 -0.03942 -0.01579 -0.05504 3.06789 D70 -0.02759 0.00040 -0.00548 0.01167 0.00609 -0.02151 D71 0.06131 -0.00012 -0.00709 0.01301 0.00593 0.06724 D72 3.13280 0.00021 0.00238 0.00773 0.01012 -3.14027 D73 -3.06721 -0.00008 -0.01182 0.01651 0.00467 -3.06253 D74 0.00428 0.00025 -0.00236 0.01122 0.00886 0.01314 D75 0.00894 -0.00027 -0.00724 0.01954 0.01228 0.02122 D76 -3.14104 -0.00030 -0.00643 0.00960 0.00314 -3.13790 D77 -3.13718 0.00013 0.00694 -0.00077 0.00616 -3.13102 D78 -0.00397 0.00010 0.00775 -0.01071 -0.00298 -0.00696 D79 -3.01221 -0.00003 0.00445 -0.01190 -0.00745 -3.01965 D80 0.12760 -0.00007 0.00479 -0.01284 -0.00805 0.11955 D81 0.13836 0.00000 0.00353 -0.00120 0.00233 0.14069 D82 -3.00501 -0.00003 0.00387 -0.00213 0.00173 -3.00328 D83 3.13805 0.00001 0.00289 -0.00260 0.00028 3.13833 D84 0.00277 0.00006 0.00502 -0.00355 0.00147 0.00424 D85 -0.00176 0.00004 0.00255 -0.00167 0.00088 -0.00088 D86 -3.13704 0.00010 0.00468 -0.00261 0.00207 -3.13497 D87 -3.13910 -0.00003 -0.00269 0.00165 -0.00104 -3.14014 D88 0.00602 -0.00004 -0.00363 0.00274 -0.00090 0.00513 D89 0.00074 -0.00006 -0.00235 0.00073 -0.00162 -0.00089 D90 -3.13733 -0.00007 -0.00329 0.00182 -0.00147 -3.13880 D91 0.00101 0.00000 -0.00080 0.00122 0.00042 0.00142 D92 -3.13912 0.00002 0.00002 0.00051 0.00054 -3.13859 D93 3.13645 -0.00005 -0.00290 0.00215 -0.00075 3.13570 D94 -0.00368 -0.00003 -0.00207 0.00144 -0.00063 -0.00431 D95 0.00078 -0.00003 -0.00116 0.00016 -0.00099 -0.00021 D96 -3.14153 -0.00000 -0.00037 0.00043 0.00006 -3.14147 D97 3.14090 -0.00005 -0.00198 0.00087 -0.00111 3.13979 D98 -0.00141 -0.00001 -0.00119 0.00114 -0.00006 -0.00147 D99 -0.00179 0.00002 0.00135 -0.00109 0.00026 -0.00153 D100 3.13857 0.00004 0.00165 -0.00062 0.00102 3.13959 D101 3.14052 -0.00001 0.00056 -0.00135 -0.00079 3.13973 D102 -0.00231 0.00001 0.00086 -0.00089 -0.00003 -0.00234 D103 0.00102 0.00003 0.00043 0.00063 0.00106 0.00208 D104 3.13909 0.00003 0.00135 -0.00046 0.00089 3.13999 D105 -3.13935 0.00001 0.00013 0.00017 0.00030 -3.13905 D106 -0.00127 0.00001 0.00106 -0.00092 0.00014 -0.00114 Item Value Threshold Converged? Maximum Force 0.011168 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.567178 0.001800 NO RMS Displacement 0.088018 0.001200 NO Predicted change in Energy=-1.536103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.127437 5.358693 7.708274 2 9 0 -0.419688 7.462399 1.412636 3 9 0 2.903273 10.221657 4.752993 4 8 0 2.650275 5.948677 4.996918 5 1 0 1.713208 5.746630 4.880076 6 7 0 5.335747 5.977925 1.742647 7 7 0 4.999097 8.075062 2.533354 8 7 0 4.775845 7.152483 3.509054 9 7 0 1.855705 7.741456 8.740791 10 7 0 0.005295 9.092566 16.006045 11 6 0 5.324865 7.319918 1.499967 12 6 0 4.982197 5.913853 3.016364 13 6 0 4.375081 7.549605 4.846963 14 6 0 2.844853 7.347754 5.098211 15 6 0 1.969111 8.144970 4.066708 16 6 0 1.136452 7.444547 3.185295 17 6 0 0.385046 8.166153 2.274287 18 6 0 0.387437 9.556235 2.227277 19 6 0 1.226941 10.280411 3.078819 20 6 0 1.985339 9.539131 3.948246 21 6 0 2.495546 7.854962 6.451375 22 6 0 2.150874 7.135876 7.571891 23 6 0 1.704083 5.516738 9.321253 24 6 0 1.613811 6.874355 9.722470 25 6 0 1.266124 7.334324 11.078916 26 6 0 1.153194 6.431042 12.147010 27 6 0 0.828909 6.879367 13.419473 28 6 0 0.610744 8.246793 13.638341 29 6 0 0.719661 9.159067 12.576811 30 6 0 1.046058 8.701215 11.310278 31 6 0 0.276509 8.714039 14.947499 32 1 0 5.573227 7.749425 0.541874 33 1 0 4.870638 5.022099 3.610935 34 1 0 1.079298 6.365467 3.168297 35 1 0 -0.297789 10.043070 1.537007 36 1 0 2.521427 8.928874 6.590435 37 1 0 1.544071 4.636912 9.925912 38 1 0 1.322717 5.373064 12.001631 39 1 0 0.746419 6.177422 14.238249 40 1 0 0.549097 10.213691 12.747409 41 1 0 1.129077 9.401705 10.490746 42 1 0 4.652321 8.590221 4.980840 43 1 0 4.915467 6.936143 5.567421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.109746 0.000000 3 F 5.743171 5.460180 0.000000 4 O 2.823630 4.956118 4.287408 0.000000 5 H 2.884577 4.417720 4.632307 0.965696 0.000000 6 N 6.801868 5.952949 5.743550 4.219348 4.797889 7 N 6.511904 5.567279 3.731909 4.013431 4.661091 8 N 5.278749 5.611112 3.804436 2.860234 3.638113 9 N 2.611032 7.678356 4.811583 4.226344 4.347960 10 N 9.343356 14.690325 11.674943 11.750779 11.743059 11 C 7.253483 5.746983 4.986619 4.611117 5.190803 12 C 5.520134 5.843826 5.088711 3.059685 3.766653 13 C 4.247246 5.898476 3.052034 2.358053 3.215181 14 C 3.359088 4.924818 2.895152 1.416170 1.972765 15 C 4.587964 3.635431 2.378292 2.480520 2.545406 16 C 5.078403 2.358858 3.645775 2.794864 2.467357 17 C 6.359715 1.373066 4.087854 4.178659 3.795819 18 C 7.119570 2.387308 3.626494 5.079943 4.827847 19 C 6.816601 3.664525 2.369895 4.946605 4.902668 20 C 5.624416 4.065254 1.398593 3.799107 3.914770 21 C 2.818982 5.834517 2.941425 2.402771 2.743373 22 C 1.782562 6.682128 4.246685 2.879119 3.060625 23 C 1.675084 8.416782 6.666582 4.447664 4.447132 24 C 2.572553 8.575212 6.128853 4.925645 4.972970 25 C 4.000776 9.813019 7.143826 6.389569 6.414537 26 C 4.669204 10.897911 8.491350 7.321048 7.320545 27 C 6.051150 12.085656 9.517445 8.667352 8.659468 28 C 6.768100 12.294102 9.386436 9.171435 9.174610 29 C 6.334613 11.349696 8.192032 8.455096 8.477712 30 C 5.031527 10.081984 6.982763 7.071668 7.107895 31 C 8.190889 13.610431 10.634884 10.596983 10.593519 32 H 8.303394 6.062642 5.565439 5.624390 6.142551 33 H 4.942331 6.226968 5.675405 2.776600 3.479228 34 H 4.766925 2.555888 4.550643 2.446536 1.927430 35 H 8.118475 2.586540 4.541064 6.117690 5.803414 36 H 3.761779 6.132725 2.278878 3.381933 3.702057 37 H 2.403997 9.182352 7.732780 5.219137 5.169191 38 H 4.368145 10.932891 8.862830 7.152603 7.142029 39 H 6.724440 12.942462 10.534606 9.438177 9.417838 40 H 7.173217 11.704069 8.333840 9.092601 9.121662 41 H 5.008474 9.411252 6.061510 6.664802 6.721637 42 H 4.925109 6.303121 2.402637 3.314544 4.090788 43 H 3.852883 6.782556 3.937870 2.536072 3.484516 6 7 8 9 10 6 N 0.000000 7 N 2.266392 0.000000 8 N 2.193917 1.361244 0.000000 9 N 8.012163 6.965952 6.020397 0.000000 10 N 15.542175 14.404401 13.516539 7.617967 0.000000 11 C 1.363802 1.320702 2.089471 8.040044 15.552054 12 C 1.323426 2.214590 1.348900 6.773784 14.269043 13 C 3.609686 2.453220 1.452005 4.641763 12.083081 14 C 4.397817 3.427571 2.508442 3.794971 11.405625 15 C 4.629425 3.396598 3.028822 4.692840 12.136815 16 C 4.676140 3.967695 3.665420 5.609725 12.975635 17 C 5.438789 4.622216 4.672397 6.645215 13.768210 18 C 6.125760 4.853346 5.165182 6.919183 13.791862 19 C 6.097460 4.403437 4.750132 6.236952 13.039040 20 C 5.363962 3.637053 3.698094 5.120247 12.227448 21 C 5.810518 4.654793 3.788204 2.379855 9.951117 22 C 6.742726 5.863557 4.837085 1.349140 8.920039 23 C 8.416468 7.967290 6.774440 2.304191 7.769097 24 C 8.850648 8.036495 6.977274 1.331942 6.855005 25 C 10.274608 9.354700 8.345898 2.445443 5.381236 26 C 11.222737 10.484091 9.394592 3.716589 4.826337 27 C 12.548803 11.718693 10.670956 4.866988 3.502420 28 C 12.999267 11.941854 11.006727 5.078513 2.586101 29 C 12.198648 10.970856 10.134260 4.244439 3.503482 30 C 10.833158 9.646398 8.784587 2.859883 4.825616 31 C 14.403136 13.297449 12.390339 6.477886 1.156442 32 H 2.153245 2.098012 3.129907 9.002349 16.490800 33 H 2.149518 3.240102 2.134924 6.542182 13.924044 34 H 4.505555 4.323274 3.794730 5.792137 13.168079 35 H 6.950138 5.737836 6.163297 7.863172 14.503392 36 H 6.334788 4.829881 4.211042 2.545030 9.747380 37 H 9.118165 8.854829 7.612392 3.337636 7.693419 38 H 11.032543 10.510225 9.338859 4.065271 5.621889 39 H 13.313218 12.597257 11.502288 5.822264 3.488901 40 H 12.726292 11.344742 10.610542 4.885914 3.488746 41 H 10.293083 8.947465 8.191577 2.519277 5.637107 42 H 4.216285 2.525042 2.061190 4.762215 11.975071 43 H 3.965314 3.241866 2.074409 4.481177 11.735622 11 12 13 14 15 11 C 0.000000 12 C 2.096163 0.000000 13 C 3.486722 2.528907 0.000000 14 C 4.370194 3.310348 1.563800 0.000000 15 C 4.304644 3.893558 2.598452 1.570502 0.000000 16 C 4.516488 4.142622 3.641552 2.566564 1.400286 17 C 5.071243 5.172750 4.787398 3.833403 2.392171 18 C 5.468847 5.916201 5.175966 4.377047 2.806575 19 C 5.296251 5.759573 4.527077 3.911018 2.467154 20 C 4.698022 4.795019 3.236784 2.619793 1.399279 21 C 5.727806 4.663758 2.489986 1.486717 2.459243 22 C 6.853930 5.501142 3.541681 2.577905 3.652071 23 C 8.805341 7.117258 5.593393 4.742157 5.881164 24 C 9.032165 7.565742 5.643682 4.808673 5.807611 25 C 10.403358 8.990644 6.967725 6.185580 7.093829 26 C 11.469632 9.914507 8.057445 7.306684 8.300275 27 C 12.746856 11.243073 9.301209 8.574778 9.506631 28 C 13.054584 11.720862 9.588777 8.873181 9.668076 29 C 12.136179 10.959141 8.700748 7.982903 8.660911 30 C 10.791588 9.594352 7.360913 6.607367 7.323302 31 C 14.431410 13.127701 10.962437 10.269937 11.026349 32 H 1.078936 3.137155 4.473173 5.325934 5.056734 33 H 3.153169 1.077582 2.856856 3.424101 4.287063 34 H 4.660381 3.931878 3.883593 2.794037 2.183012 35 H 6.247493 6.864196 6.245710 5.461053 3.891144 36 H 6.029997 5.283912 2.894497 2.198016 2.699770 37 H 9.617144 7.822604 6.503393 5.687476 6.842324 38 H 11.405804 9.716958 8.077346 7.339857 8.429964 39 H 13.584229 11.997582 10.161019 9.450576 10.431992 40 H 12.557342 11.525373 9.173470 8.484946 9.036073 41 H 10.137681 9.103737 6.768981 6.020135 6.599493 42 H 3.765961 3.336305 1.085203 2.196461 2.869408 43 H 4.105980 2.749077 1.089684 2.162643 3.520571 16 17 18 19 20 16 C 0.000000 17 C 1.383930 0.000000 18 C 2.436811 1.390879 0.000000 19 C 2.839304 2.413741 1.397970 0.000000 20 C 2.385369 2.692238 2.348472 1.371338 0.000000 21 C 3.561299 4.690321 5.018112 4.343535 3.059801 22 C 4.512932 5.678401 6.126398 5.561426 4.351303 23 C 6.456673 7.643231 8.268953 7.866907 6.717734 24 C 6.579335 7.658592 8.054464 7.475894 6.370300 25 C 7.895455 8.887617 9.168451 8.525404 7.498326 26 C 9.018858 10.053424 10.428534 9.851658 8.807520 27 C 10.254385 11.228001 11.516326 10.892872 9.905343 28 C 10.496959 11.366581 11.488119 10.771203 9.872061 29 C 9.555829 10.355667 10.362478 9.577401 8.729176 30 C 8.222088 9.075922 9.146898 8.383526 7.468860 31 C 11.861727 12.685514 12.748555 12.009264 11.161740 32 H 5.173548 5.485630 5.744350 5.633132 5.261117 33 H 4.471416 5.638460 6.524721 6.419464 5.370503 34 H 1.080727 2.126902 3.397822 3.918749 3.391368 35 H 3.395029 2.129005 1.087666 2.181357 3.358676 36 H 3.964387 4.875962 4.897412 3.979170 2.764230 37 H 7.313335 8.505659 9.209045 8.878757 7.743316 38 H 9.058339 10.163749 10.672940 10.183703 9.091324 39 H 11.132184 12.133508 12.482335 11.899508 10.895878 40 H 9.972320 10.672657 10.541895 9.692552 8.941090 41 H 7.563077 8.342084 8.298122 7.464474 6.599725 42 H 4.110704 5.070986 5.167642 4.267042 3.013216 43 H 4.495993 5.734316 6.206811 5.566192 4.240627 21 22 23 24 25 21 C 0.000000 22 C 1.375297 0.000000 23 C 3.785486 2.425180 0.000000 24 C 3.526913 2.231999 1.418538 0.000000 25 C 4.816293 3.622346 2.566088 1.473908 0.000000 26 C 6.022435 4.735385 3.020652 2.507407 1.403388 27 C 7.230758 6.000633 4.406597 3.779408 2.424119 28 C 7.440329 6.356725 5.223586 4.268932 2.795135 29 C 6.509641 5.584881 4.983403 3.763864 2.423220 30 C 5.140633 4.200767 3.811839 2.486141 1.403691 31 C 8.823053 7.771965 6.626866 5.698574 4.224794 32 H 6.663742 7.842837 9.850516 10.036238 11.390904 33 H 4.662003 5.249223 6.548242 7.168587 8.608696 34 H 3.873365 4.597113 6.242560 6.595594 7.971919 35 H 6.061480 7.132150 9.224405 8.983138 10.041472 36 H 1.083187 2.077356 4.446132 3.854148 4.925935 37 H 4.830482 3.486322 1.079495 2.247755 2.946643 38 H 6.191986 4.839002 2.711182 2.744665 2.168213 39 H 8.155305 6.879785 5.052769 4.650843 3.404394 40 H 6.999451 6.230940 5.927386 4.629799 3.404225 41 H 4.536096 3.833766 4.097720 2.685649 2.153784 42 H 2.711965 3.884057 6.080920 5.887257 7.087322 43 H 2.735255 3.420639 5.139937 5.307465 6.622147 26 27 28 29 30 26 C 0.000000 27 C 1.387558 0.000000 28 C 2.411488 1.401911 0.000000 29 C 2.795496 2.432909 1.403906 0.000000 30 C 2.421835 2.795530 2.411613 1.385738 0.000000 31 C 3.717982 2.450721 1.429659 2.452467 3.717761 32 H 12.488155 13.751295 14.013960 13.053119 11.720055 33 H 9.416427 10.769979 11.361964 10.711305 9.351107 34 H 8.979257 10.267103 10.648040 9.821083 8.470459 35 H 11.301516 12.347934 12.267613 11.121778 9.956070 36 H 6.243937 7.328087 7.334093 6.255881 4.950299 37 H 2.881834 4.212485 5.261604 5.306298 4.322389 38 H 1.081292 2.126752 3.382905 3.876639 3.410440 39 H 2.145476 1.081630 2.158841 3.413399 3.877154 40 H 3.877350 3.412870 2.160150 1.081863 2.144737 41 H 3.401268 3.876820 3.392616 2.139664 1.081300 42 H 8.261957 9.421041 9.560576 8.572524 7.285549 43 H 7.596106 8.852000 9.240573 8.466270 7.146203 31 32 33 34 35 31 C 0.000000 32 H 15.378808 0.000000 33 H 12.777094 4.165462 0.000000 34 H 12.037852 5.385986 4.046582 0.000000 35 H 13.488419 6.381217 7.498264 4.252322 0.000000 36 H 8.656000 6.876749 5.446017 4.512408 5.892924 37 H 6.591359 10.676235 7.147961 6.990656 10.148532 38 H 4.575457 12.451504 9.116726 8.892238 11.573389 39 H 2.675496 14.606846 11.457912 11.076552 13.317475 40 H 2.676501 13.427195 11.362372 10.336795 11.243640 41 H 4.589380 11.020914 8.972849 7.927136 9.089375 42 H 10.885648 4.610795 3.828289 4.582722 6.202769 43 H 10.614458 5.133245 2.737410 4.560446 7.285278 36 37 38 39 40 36 H 0.000000 37 H 5.522822 0.000000 38 H 6.584962 2.213487 0.000000 39 H 8.319266 4.648190 2.445725 0.000000 40 H 6.591598 6.328608 4.958462 4.307320 0.000000 41 H 4.168289 4.816067 4.306996 4.958447 2.467433 42 H 2.691874 7.052914 8.409986 10.333309 8.932619 43 H 3.278561 5.970696 7.533268 9.650900 9.019963 41 42 43 41 H 0.000000 42 H 6.590205 0.000000 43 H 6.682430 1.774626 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3034996 0.0580900 0.0547184 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 2786.0478835048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.36D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.022469 -0.002226 0.001928 Rot= 0.999999 -0.000131 -0.000323 -0.001150 Ang= -0.14 deg. B after Tr= -0.002127 -0.005497 0.002349 Rot= 1.000000 0.000380 -0.000238 0.000274 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 949 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2860 1253. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -1755.13355307 A.U. after 17 cycles NFock= 17 Conv=0.16D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001246498 -0.001501177 -0.002647145 2 9 0.000846516 0.001140808 0.000964886 3 9 0.000637680 -0.001284332 0.002038313 4 8 -0.000368210 -0.001108604 0.000934590 5 1 0.000130358 0.000064034 0.000006701 6 7 -0.001064549 0.002151828 0.001635267 7 7 -0.000589928 -0.002374958 -0.001190444 8 7 -0.000730290 0.000666642 0.003607279 9 7 -0.000659656 -0.000137009 0.000876722 10 7 0.000228692 -0.000258551 -0.000736410 11 6 0.001596987 0.001343691 -0.003246000 12 6 0.000448988 -0.001027770 -0.000106208 13 6 0.000070749 -0.000669588 -0.001068641 14 6 0.000298772 0.002027507 -0.001685142 15 6 0.000017381 -0.000280043 0.001070154 16 6 -0.000418185 0.000148182 0.000518064 17 6 -0.000637953 -0.000536134 -0.000645819 18 6 -0.000441710 0.001333000 -0.000443719 19 6 -0.000737026 -0.004588069 -0.000331562 20 6 0.001341800 0.001146845 -0.000711736 21 6 0.000135560 0.000514420 0.000449554 22 6 0.001330352 0.001360246 0.000299919 23 6 0.001375377 0.000339749 0.002105881 24 6 -0.000977570 0.000276748 -0.001319003 25 6 0.000177810 -0.000635158 -0.000389998 26 6 -0.000199794 0.000967287 0.000195831 27 6 0.000115601 0.000288486 -0.000999779 28 6 -0.000081750 0.000408423 0.000460239 29 6 0.000192792 -0.001055790 -0.000244076 30 6 -0.000082663 0.000223552 0.000409135 31 6 -0.000343019 0.000298882 0.001002727 32 1 0.000149594 0.000206801 -0.000489491 33 1 -0.000184308 -0.000228524 0.000123109 34 1 0.000080365 -0.000180516 -0.000884131 35 1 -0.000007294 0.000308854 -0.000034257 36 1 -0.000269723 0.000685535 -0.000359248 37 1 -0.000055205 0.000005352 0.000269485 38 1 0.000181659 -0.000489461 -0.000119692 39 1 -0.000048995 -0.000126445 0.000359294 40 1 -0.000076987 0.000307567 0.000211682 41 1 0.000143142 -0.000057144 -0.000329400 42 1 -0.000220382 0.000451594 -0.000101931 43 1 -0.000058481 -0.000126760 0.000544999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588069 RMS 0.001009817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118719 RMS 0.000840428 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -7.66D-04 DEPred=-1.54D-03 R= 4.99D-01 Trust test= 4.99D-01 RLast= 2.34D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00741 0.00998 0.01067 0.01089 Eigenvalues --- 0.01361 0.01396 0.01508 0.01517 0.01617 Eigenvalues --- 0.01691 0.01709 0.01757 0.01772 0.01910 Eigenvalues --- 0.01984 0.02051 0.02055 0.02112 0.02114 Eigenvalues --- 0.02121 0.02156 0.02157 0.02166 0.02184 Eigenvalues --- 0.02189 0.02192 0.02205 0.02214 0.02277 Eigenvalues --- 0.02288 0.02328 0.02425 0.02440 0.02481 Eigenvalues --- 0.02521 0.03085 0.04312 0.05442 0.06618 Eigenvalues --- 0.06857 0.07417 0.09460 0.11713 0.12832 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16055 Eigenvalues --- 0.16224 0.17111 0.19068 0.22002 0.22068 Eigenvalues --- 0.22149 0.22978 0.23499 0.23594 0.23703 Eigenvalues --- 0.23791 0.24090 0.24732 0.24970 0.24985 Eigenvalues --- 0.24993 0.24997 0.25000 0.25000 0.25101 Eigenvalues --- 0.25724 0.26564 0.26972 0.28021 0.33232 Eigenvalues --- 0.34327 0.34602 0.35023 0.35164 0.35176 Eigenvalues --- 0.35238 0.35516 0.35542 0.35573 0.35701 Eigenvalues --- 0.35731 0.36015 0.36035 0.36131 0.37811 Eigenvalues --- 0.38661 0.40699 0.41007 0.41424 0.42175 Eigenvalues --- 0.42203 0.43426 0.44533 0.45161 0.45261 Eigenvalues --- 0.45841 0.46334 0.46439 0.47015 0.47888 Eigenvalues --- 0.48081 0.48744 0.50085 0.50799 0.51983 Eigenvalues --- 0.52783 0.53527 0.54158 0.54382 0.55049 Eigenvalues --- 0.59106 0.62592 1.30780 RFO step: Lambda=-3.45369285D-04 EMin= 2.37566881D-03 Quartic linear search produced a step of -0.28024. Iteration 1 RMS(Cart)= 0.03425118 RMS(Int)= 0.00027490 Iteration 2 RMS(Cart)= 0.00056964 RMS(Int)= 0.00003359 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36855 0.00115 0.00319 0.00033 0.00352 3.37207 R2 3.16545 0.00174 0.00949 -0.00374 0.00573 3.17118 R3 2.59472 -0.00168 -0.00583 0.00258 -0.00325 2.59146 R4 2.64296 0.00096 -0.00965 0.00949 -0.00016 2.64279 R5 1.82490 -0.00014 0.00008 -0.00010 -0.00002 1.82488 R6 2.67617 0.00100 0.00359 -0.00185 0.00174 2.67792 R7 2.57721 -0.00033 0.00018 -0.00071 -0.00052 2.57669 R8 2.50091 0.00074 -0.00078 0.00052 -0.00025 2.50066 R9 2.57238 0.00182 0.00148 0.00034 0.00182 2.57420 R10 2.49577 -0.00005 -0.00042 0.00032 -0.00010 2.49566 R11 2.54905 0.00015 0.00109 -0.00010 0.00098 2.55003 R12 2.74389 -0.00062 -0.00156 0.00003 -0.00154 2.74235 R13 2.54951 0.00004 -0.00368 0.00337 -0.00031 2.54920 R14 2.51701 -0.00091 0.00434 -0.00432 0.00003 2.51704 R15 2.18536 -0.00081 -0.00014 -0.00036 -0.00051 2.18485 R16 2.03889 0.00055 0.00040 0.00056 0.00096 2.03985 R17 2.03634 0.00028 0.00032 0.00030 0.00062 2.03696 R18 2.95515 -0.00046 -0.00218 0.00072 -0.00146 2.95370 R19 2.05074 0.00037 0.00057 0.00024 0.00081 2.05155 R20 2.05921 0.00040 0.00052 0.00049 0.00101 2.06021 R21 2.96782 -0.00282 0.00281 -0.00904 -0.00623 2.96159 R22 2.80949 0.00007 -0.00228 0.00266 0.00038 2.80987 R23 2.64616 0.00082 -0.00072 0.00221 0.00153 2.64769 R24 2.64425 -0.00290 -0.00029 -0.00358 -0.00389 2.64036 R25 2.61525 0.00068 0.00089 0.00044 0.00138 2.61663 R26 2.04228 0.00019 0.00038 0.00018 0.00056 2.04284 R27 2.62838 -0.00026 0.00335 -0.00381 -0.00045 2.62793 R28 2.64178 -0.00127 -0.00875 0.00547 -0.00332 2.63846 R29 2.05539 0.00016 -0.00045 0.00081 0.00036 2.05575 R30 2.59145 -0.00110 -0.00432 0.00237 -0.00200 2.58945 R31 2.59893 -0.00060 0.00276 -0.00255 0.00020 2.59914 R32 2.04693 0.00063 -0.00002 0.00068 0.00065 2.04758 R33 2.68065 -0.00012 -0.00714 0.00556 -0.00157 2.67908 R34 2.03995 0.00015 -0.00012 0.00050 0.00037 2.04032 R35 2.78528 -0.00025 0.00050 -0.00079 -0.00029 2.78499 R36 2.65202 -0.00036 -0.00004 -0.00052 -0.00056 2.65146 R37 2.65259 0.00004 0.00032 -0.00051 -0.00019 2.65240 R38 2.62211 -0.00009 -0.00063 0.00065 0.00002 2.62213 R39 2.04335 0.00052 0.00064 0.00060 0.00124 2.04458 R40 2.64923 -0.00003 0.00056 -0.00075 -0.00019 2.64904 R41 2.04399 0.00036 0.00041 0.00049 0.00090 2.04489 R42 2.65300 -0.00022 -0.00023 -0.00023 -0.00046 2.65254 R43 2.70166 0.00028 -0.00030 0.00096 0.00066 2.70233 R44 2.61866 0.00010 -0.00011 0.00054 0.00043 2.61910 R45 2.04443 0.00035 0.00044 0.00040 0.00084 2.04526 R46 2.04336 0.00022 0.00011 0.00052 0.00063 2.04399 A1 1.55373 -0.00080 -0.00252 0.00157 -0.00114 1.55259 A2 1.92696 -0.00006 -0.00161 0.00077 -0.00084 1.92612 A3 1.78930 0.00250 0.00335 0.00172 0.00507 1.79437 A4 1.78623 0.00255 0.00340 0.00205 0.00543 1.79167 A5 1.91288 -0.00157 -0.00213 -0.00114 -0.00327 1.90961 A6 2.11806 0.00037 -0.00051 0.00037 -0.00013 2.11793 A7 2.25224 0.00120 0.00261 0.00076 0.00338 2.25562 A8 1.96718 -0.00016 -0.00136 0.00172 0.00025 1.96743 A9 2.01016 -0.00286 -0.00389 -0.00223 -0.00613 2.00403 A10 2.15064 0.00141 0.00187 0.00120 0.00306 2.15370 A11 2.12232 0.00145 0.00203 0.00112 0.00314 2.12545 A12 1.92617 -0.00062 -0.00073 -0.00034 -0.00108 1.92510 A13 2.21275 0.00033 0.00095 -0.00075 0.00020 2.21295 A14 2.14424 0.00029 -0.00022 0.00111 0.00089 2.14513 A15 1.96364 0.00024 0.00179 -0.00036 0.00142 1.96507 A16 1.88118 -0.00027 -0.00102 -0.00296 -0.00399 1.87719 A17 1.89480 0.00044 0.00255 0.00313 0.00568 1.90047 A18 1.93258 -0.00040 -0.00170 -0.00316 -0.00486 1.92772 A19 1.88218 -0.00013 -0.00047 0.00175 0.00129 1.88346 A20 1.90878 0.00014 -0.00115 0.00181 0.00067 1.90945 A21 1.82397 0.00036 0.00104 0.00359 0.00465 1.82862 A22 1.95832 0.00095 -0.00103 0.00450 0.00348 1.96180 A23 1.94966 -0.00013 -0.00081 -0.00027 -0.00106 1.94860 A24 1.95476 -0.00077 -0.00413 -0.00087 -0.00500 1.94976 A25 1.90933 0.00033 0.00485 -0.00415 0.00068 1.91001 A26 1.86879 -0.00072 0.00016 -0.00290 -0.00277 1.86603 A27 2.08414 0.00436 0.00173 0.00738 0.00910 2.09324 A28 2.15904 -0.00512 -0.00602 -0.00533 -0.01136 2.14767 A29 2.03978 0.00076 0.00406 -0.00211 0.00201 2.04179 A30 2.06735 -0.00061 0.00311 -0.00309 0.00013 2.06748 A31 2.14217 0.00091 -0.00169 0.00402 0.00228 2.14445 A32 2.07323 -0.00031 -0.00164 -0.00100 -0.00269 2.07053 A33 2.05337 0.00041 0.00157 -0.00015 0.00138 2.05475 A34 2.08524 -0.00040 0.00119 -0.00264 -0.00149 2.08374 A35 2.14413 -0.00001 -0.00278 0.00276 0.00008 2.14421 A36 2.09228 -0.00131 -0.00972 0.00410 -0.00562 2.08666 A37 2.05749 0.00092 0.00555 -0.00160 0.00397 2.06146 A38 2.13298 0.00039 0.00404 -0.00243 0.00162 2.13460 A39 2.02448 0.00218 0.02089 -0.01093 0.00985 2.03433 A40 2.03211 -0.00226 0.00707 -0.00962 -0.00254 2.02957 A41 2.05328 0.00331 0.00910 0.00056 0.00967 2.06295 A42 2.19671 -0.00101 -0.01611 0.00945 -0.00672 2.18998 A43 2.24217 -0.00076 -0.00089 -0.00167 -0.00257 2.23960 A44 2.03697 0.00002 0.00192 -0.00161 0.00030 2.03727 A45 2.00399 0.00074 -0.00102 0.00334 0.00232 2.00631 A46 1.95880 0.00043 0.00198 -0.00190 -0.00005 1.95876 A47 2.19804 -0.00082 -0.00158 0.00008 -0.00147 2.19656 A48 2.12473 0.00041 -0.00026 0.00246 0.00222 2.12695 A49 1.95922 -0.00007 -0.00063 0.00001 -0.00081 1.95842 A50 2.09431 0.00027 -0.00051 0.00202 0.00147 2.09578 A51 2.22960 -0.00019 0.00111 -0.00183 -0.00076 2.22884 A52 1.98562 0.00061 0.00252 -0.00079 0.00164 1.98726 A53 2.11527 -0.00048 -0.00363 0.00181 -0.00179 2.11348 A54 2.18216 -0.00012 0.00114 -0.00089 0.00027 2.18242 A55 2.11595 0.00039 0.00032 0.00156 0.00188 2.11783 A56 2.08583 -0.00008 0.00081 -0.00126 -0.00045 2.08538 A57 2.08141 -0.00031 -0.00113 -0.00030 -0.00143 2.07998 A58 2.10458 0.00016 0.00066 0.00009 0.00075 2.10534 A59 2.11160 -0.00015 -0.00087 0.00003 -0.00084 2.11076 A60 2.06698 -0.00001 0.00020 -0.00012 0.00008 2.06706 A61 2.08828 0.00034 0.00063 0.00059 0.00122 2.08950 A62 2.09709 -0.00003 -0.00000 0.00039 0.00039 2.09748 A63 2.09781 -0.00032 -0.00063 -0.00098 -0.00161 2.09620 A64 2.09868 -0.00057 -0.00132 -0.00100 -0.00232 2.09636 A65 2.09224 0.00023 0.00040 0.00048 0.00088 2.09312 A66 2.09227 0.00033 0.00092 0.00052 0.00143 2.09370 A67 2.08824 0.00033 0.00075 0.00075 0.00150 2.08974 A68 2.09669 -0.00033 -0.00057 -0.00114 -0.00171 2.09498 A69 2.09826 -0.00000 -0.00019 0.00039 0.00021 2.09847 A70 2.10518 0.00005 0.00040 -0.00013 0.00027 2.10545 A71 2.08734 -0.00031 -0.00103 -0.00077 -0.00180 2.08554 A72 2.09066 0.00026 0.00063 0.00090 0.00154 2.09219 A73 3.14222 0.00001 0.00125 0.00294 0.00419 3.14641 A74 3.14068 0.00006 0.00040 0.00191 0.00231 3.14299 D1 0.01163 -0.00091 -0.00818 -0.02608 -0.03426 -0.02262 D2 3.09267 -0.00039 -0.00533 -0.01395 -0.01930 3.07337 D3 -0.01778 0.00095 0.00810 0.02729 0.03539 0.01761 D4 3.13353 0.00024 0.00063 0.00802 0.00861 -3.14104 D5 -2.85266 0.00025 0.00217 0.00192 0.00407 -2.84858 D6 -0.73087 0.00006 -0.00275 0.00565 0.00292 -0.72796 D7 1.36793 -0.00029 -0.00382 0.00488 0.00105 1.36897 D8 0.00689 -0.00035 -0.00202 -0.00648 -0.00849 -0.00161 D9 3.13642 -0.00000 -0.00036 0.00122 0.00086 3.13728 D10 -0.00361 0.00013 0.00048 0.00221 0.00270 -0.00091 D11 -3.13851 0.00002 -0.00051 -0.00014 -0.00065 -3.13916 D12 0.00434 -0.00028 -0.00216 -0.00588 -0.00804 -0.00370 D13 -3.13466 -0.00017 0.00118 -0.00471 -0.00352 -3.13819 D14 -0.00705 0.00040 0.00262 0.00775 0.01037 0.00332 D15 -3.13680 0.00005 0.00099 0.00019 0.00118 -3.13562 D16 -0.00040 0.00009 0.00107 0.00234 0.00341 0.00301 D17 3.13481 0.00020 0.00202 0.00458 0.00660 3.14141 D18 3.13834 -0.00002 -0.00264 0.00106 -0.00158 3.13676 D19 -0.00963 0.00008 -0.00169 0.00330 0.00161 -0.00802 D20 1.78011 -0.00045 -0.00130 -0.01221 -0.01351 1.76660 D21 -0.35551 0.00009 0.00040 -0.00595 -0.00555 -0.36106 D22 -2.42133 -0.00017 0.00095 -0.00817 -0.00722 -2.42855 D23 -1.35834 -0.00032 0.00280 -0.01080 -0.00799 -1.36633 D24 2.78923 0.00022 0.00451 -0.00454 -0.00004 2.78919 D25 0.72340 -0.00004 0.00505 -0.00675 -0.00170 0.72170 D26 -0.00173 0.00060 0.00590 0.01736 0.02325 0.02152 D27 -3.08568 0.00016 0.00323 0.00590 0.00912 -3.07656 D28 -0.01200 0.00012 0.00030 0.00351 0.00379 -0.00820 D29 -3.13681 -0.00015 -0.00253 -0.00407 -0.00662 3.13976 D30 1.11452 0.00074 0.01001 0.02907 0.03908 1.15360 D31 -1.00961 -0.00022 0.01286 0.02182 0.03469 -0.97492 D32 -3.07874 0.00095 0.01212 0.02867 0.04077 -3.03797 D33 -3.06232 0.00027 0.00872 0.02280 0.03153 -3.03079 D34 1.09673 -0.00068 0.01158 0.01555 0.02714 1.12387 D35 -0.97240 0.00048 0.01083 0.02240 0.03322 -0.93918 D36 -0.97456 0.00012 0.00605 0.02424 0.03030 -0.94427 D37 -3.09869 -0.00083 0.00891 0.01699 0.02590 -3.07278 D38 1.11536 0.00034 0.00816 0.02384 0.03198 1.14734 D39 -0.01044 -0.00052 0.00378 -0.00631 -0.00254 -0.01297 D40 -3.12820 -0.00044 0.01126 -0.00315 0.00812 -3.12008 D41 2.03463 0.00006 0.00171 0.00065 0.00233 2.03696 D42 -1.08313 0.00013 0.00918 0.00381 0.01299 -1.07015 D43 -2.15556 -0.00046 0.00533 -0.00683 -0.00151 -2.15707 D44 1.00987 -0.00039 0.01280 -0.00366 0.00915 1.01902 D45 0.11330 -0.00016 0.00354 -0.00766 -0.00412 0.10918 D46 -3.04030 0.00002 0.00537 -0.00213 0.00324 -3.03705 D47 -1.89754 -0.00073 -0.00023 -0.00938 -0.00961 -1.90714 D48 1.23205 -0.00055 0.00161 -0.00384 -0.00224 1.22981 D49 2.26379 0.00045 0.00186 -0.00419 -0.00231 2.26147 D50 -0.88981 0.00063 0.00370 0.00135 0.00505 -0.88476 D51 -3.12877 0.00004 0.00193 0.00211 0.00412 -3.12465 D52 -0.01960 -0.00025 -0.00425 -0.00056 -0.00477 -0.02437 D53 -0.00940 -0.00011 -0.00532 -0.00089 -0.00609 -0.01550 D54 3.09977 -0.00040 -0.01150 -0.00356 -0.01498 3.08478 D55 0.06915 -0.00075 -0.00079 -0.01296 -0.01369 0.05546 D56 -3.12408 0.00012 0.00087 -0.00366 -0.00271 -3.12679 D57 -3.04918 -0.00073 0.00656 -0.00999 -0.00342 -3.05259 D58 0.04078 0.00014 0.00822 -0.00070 0.00757 0.04834 D59 3.13502 -0.00003 -0.00142 0.00435 0.00297 3.13798 D60 -0.03908 0.00001 -0.00185 0.00336 0.00159 -0.03748 D61 0.02454 0.00023 0.00452 0.00682 0.01138 0.03592 D62 3.13363 0.00026 0.00409 0.00583 0.01000 -3.13955 D63 -3.11515 0.00004 0.00517 -0.00481 0.00041 -3.11474 D64 0.05748 0.00004 0.00893 -0.00749 0.00146 0.05894 D65 0.05951 -0.00002 0.00559 -0.00385 0.00176 0.06126 D66 -3.05104 -0.00001 0.00936 -0.00653 0.00281 -3.04824 D67 -0.02829 0.00004 -0.00269 0.00206 -0.00067 -0.02896 D68 3.08087 0.00004 -0.00661 0.00488 -0.00172 3.07914 D69 3.06789 0.00062 -0.00260 0.00924 0.00672 3.07460 D70 -0.02151 -0.00011 -0.00421 0.00011 -0.00412 -0.02563 D71 0.06724 -0.00042 -0.00490 -0.00533 -0.01023 0.05701 D72 -3.14027 0.00014 -0.00175 0.00773 0.00598 -3.13429 D73 -3.06253 -0.00059 -0.00671 -0.01075 -0.01747 -3.08000 D74 0.01314 -0.00003 -0.00356 0.00230 -0.00126 0.01188 D75 0.02122 -0.00083 -0.00675 -0.02412 -0.03087 -0.00965 D76 -3.13790 -0.00056 -0.00382 -0.01617 -0.02000 3.12528 D77 -3.13102 -0.00004 0.00145 -0.00299 -0.00156 -3.13259 D78 -0.00696 0.00023 0.00438 0.00495 0.00930 0.00235 D79 -3.01965 0.00012 0.00412 0.00049 0.00462 -3.01504 D80 0.11955 0.00011 0.00445 -0.00023 0.00422 0.12377 D81 0.14069 -0.00018 0.00096 -0.00798 -0.00702 0.13367 D82 -3.00328 -0.00019 0.00128 -0.00870 -0.00742 -3.01070 D83 3.13833 0.00004 0.00124 0.00007 0.00131 3.13965 D84 0.00424 0.00005 0.00188 0.00001 0.00189 0.00613 D85 -0.00088 0.00005 0.00092 0.00079 0.00171 0.00083 D86 -3.13497 0.00006 0.00156 0.00073 0.00229 -3.13268 D87 -3.14014 -0.00003 -0.00094 -0.00013 -0.00107 -3.14121 D88 0.00513 -0.00004 -0.00141 0.00002 -0.00139 0.00374 D89 -0.00089 -0.00004 -0.00062 -0.00083 -0.00145 -0.00234 D90 -3.13880 -0.00005 -0.00109 -0.00068 -0.00177 -3.14057 D91 0.00142 -0.00002 -0.00048 -0.00025 -0.00074 0.00069 D92 -3.13859 -0.00001 -0.00014 -0.00010 -0.00024 -3.13882 D93 3.13570 -0.00003 -0.00112 -0.00019 -0.00130 3.13440 D94 -0.00431 -0.00002 -0.00077 -0.00003 -0.00080 -0.00511 D95 -0.00021 -0.00001 -0.00025 -0.00026 -0.00052 -0.00073 D96 -3.14147 -0.00001 -0.00018 -0.00012 -0.00030 3.14141 D97 3.13979 -0.00002 -0.00060 -0.00042 -0.00101 3.13878 D98 -0.00147 -0.00002 -0.00053 -0.00027 -0.00080 -0.00226 D99 -0.00153 0.00002 0.00054 0.00023 0.00077 -0.00076 D100 3.13959 0.00002 0.00047 0.00026 0.00073 3.14032 D101 3.13973 0.00002 0.00048 0.00008 0.00056 3.14028 D102 -0.00234 0.00002 0.00040 0.00012 0.00052 -0.00182 D103 0.00208 0.00000 -0.00010 0.00033 0.00022 0.00230 D104 3.13999 0.00001 0.00037 0.00017 0.00054 3.14053 D105 -3.13905 0.00001 -0.00002 0.00029 0.00027 -3.13878 D106 -0.00114 0.00002 0.00045 0.00013 0.00058 -0.00056 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.204052 0.001800 NO RMS Displacement 0.034175 0.001200 NO Predicted change in Energy=-3.088840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093419 5.343780 7.713053 2 9 0 -0.414903 7.470151 1.412880 3 9 0 2.945039 10.168573 4.768336 4 8 0 2.644939 5.917686 5.015596 5 1 0 1.706985 5.720157 4.898256 6 7 0 5.314513 6.048175 1.691818 7 7 0 4.975922 8.113463 2.549247 8 7 0 4.766952 7.161305 3.500736 9 7 0 1.843173 7.731500 8.743260 10 7 0 0.004231 9.128629 16.001476 11 6 0 5.302668 7.396535 1.489358 12 6 0 4.972496 5.939728 2.965539 13 6 0 4.375492 7.517420 4.851994 14 6 0 2.846348 7.317443 5.106521 15 6 0 1.977596 8.114223 4.073785 16 6 0 1.137603 7.425993 3.188448 17 6 0 0.398980 8.159163 2.275110 18 6 0 0.422306 9.548814 2.228029 19 6 0 1.273513 10.252688 3.082086 20 6 0 2.021340 9.505615 3.954037 21 6 0 2.497518 7.835264 6.456005 22 6 0 2.144135 7.122353 7.577884 23 6 0 1.707230 5.508917 9.337758 24 6 0 1.604236 6.867771 9.728651 25 6 0 1.259510 7.334853 11.083256 26 6 0 1.154157 6.440183 12.158956 27 6 0 0.830928 6.896500 13.428857 28 6 0 0.606563 8.264083 13.639685 29 6 0 0.709462 9.167645 12.570454 30 6 0 1.034584 8.702267 11.306088 31 6 0 0.272968 8.739160 14.946567 32 1 0 5.541893 7.857405 0.543012 33 1 0 4.866082 5.027624 3.530014 34 1 0 1.069613 6.347411 3.162957 35 1 0 -0.254351 10.049804 1.539135 36 1 0 2.525013 8.910439 6.587486 37 1 0 1.552724 4.632457 9.949051 38 1 0 1.329637 5.381493 12.021143 39 1 0 0.754120 6.200398 14.253779 40 1 0 0.534815 10.223105 12.734439 41 1 0 1.113511 9.396400 10.480328 42 1 0 4.654040 8.554591 5.011014 43 1 0 4.917999 6.884839 5.554918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106709 0.000000 3 F 5.716226 5.461664 0.000000 4 O 2.812439 4.975173 4.268634 0.000000 5 H 2.866020 4.439903 4.619314 0.965683 0.000000 6 N 6.864902 5.909825 5.661894 4.265109 4.837675 7 N 6.530303 5.546726 3.643119 4.042004 4.683130 8 N 5.309877 5.595190 3.737625 2.888655 3.659695 9 N 2.612500 7.674743 4.790976 4.222348 4.341440 10 N 9.348142 14.688545 11.658185 11.746193 11.738763 11 C 7.297086 5.718557 4.898398 4.656702 5.230656 12 C 5.584185 5.811799 5.024319 3.101732 3.800943 13 C 4.256551 5.897256 3.013603 2.362357 3.217643 14 C 3.355034 4.929712 2.872812 1.417093 1.973029 15 C 4.575264 3.635835 2.374595 2.481356 2.546475 16 C 5.071611 2.358997 3.644807 2.808117 2.481434 17 C 6.353640 1.371344 4.091005 4.192710 3.813204 18 C 7.110585 2.384581 3.633379 5.088783 4.841397 19 C 6.798197 3.657801 2.375819 4.940800 4.902061 20 C 5.608589 4.066432 1.398505 3.793285 3.914084 21 C 2.819744 5.835119 2.914247 2.402835 2.743210 22 C 1.784423 6.684080 4.220718 2.875300 3.055759 23 C 1.678118 8.435258 6.642603 4.441562 4.444525 24 C 2.573808 8.578569 6.107190 4.919209 4.965913 25 C 4.002256 9.815200 7.123846 6.383124 6.407941 26 C 4.674438 10.908755 8.469322 7.315943 7.317228 27 C 6.056009 12.094001 9.496344 8.662082 8.655773 28 C 6.772288 12.295059 9.369972 9.167086 9.170336 29 C 6.334953 11.341832 8.177574 8.448916 8.470115 30 C 5.030951 10.074457 6.967216 7.065227 7.099677 31 C 8.195510 13.610446 10.619773 10.592976 10.589586 32 H 8.343846 6.032417 5.471609 5.670878 6.184052 33 H 5.028461 6.191688 5.626118 2.816494 3.511635 34 H 4.770621 2.554820 4.549257 2.469531 1.952166 35 H 8.110238 2.587727 4.547301 6.129116 5.820342 36 H 3.764868 6.123242 2.251362 3.382571 3.701427 37 H 2.407908 9.208164 7.708886 5.213802 5.168890 38 H 4.375434 10.951765 8.839053 7.148091 7.140910 39 H 6.731168 12.956372 10.512857 9.433936 9.416177 40 H 7.172962 11.690100 8.322917 9.086792 9.113522 41 H 5.004175 9.394951 6.047942 6.656578 6.710179 42 H 4.916005 6.310052 2.363157 3.315083 4.090460 43 H 3.874359 6.777825 3.910779 2.528449 3.478261 6 7 8 9 10 6 N 0.000000 7 N 2.261690 0.000000 8 N 2.193413 1.362206 0.000000 9 N 8.037824 6.951677 6.029732 0.000000 10 N 15.570954 14.377439 13.521183 7.616783 0.000000 11 C 1.363526 1.320649 2.094747 8.043594 15.545905 12 C 1.323291 2.213240 1.349420 6.810666 14.310430 13 C 3.609314 2.453248 1.451192 4.647626 12.083662 14 C 4.400350 3.421752 2.508316 3.795217 11.404300 15 C 4.591006 3.363655 3.002823 4.687061 12.132313 16 C 4.645951 3.951441 3.652363 5.607771 12.975253 17 C 5.381353 4.585372 4.645111 6.641201 13.766221 18 C 6.039510 4.785272 5.118196 6.911564 13.786195 19 C 5.995036 4.309064 4.683592 6.223326 13.030166 20 C 5.283608 3.555429 3.638634 5.110370 12.220951 21 C 5.816066 4.634937 3.786578 2.381274 9.950140 22 C 6.771332 5.855640 4.848075 1.348976 8.919710 23 C 8.471345 7.971944 6.794344 2.304730 7.772236 24 C 8.889802 8.028939 6.991128 1.331959 6.857100 25 C 10.310077 9.340625 8.356248 2.444090 5.383516 26 C 11.270457 10.476271 9.409415 3.716076 4.828564 27 C 12.592866 11.705891 10.683164 4.865869 3.504882 28 C 13.031752 11.921065 11.014683 5.078172 2.586175 29 C 12.218114 10.942513 10.136490 4.242079 3.502968 30 C 10.853395 9.620972 8.787984 2.857323 4.825980 31 C 14.434228 13.274141 12.397281 6.477804 1.156174 32 H 2.155173 2.100206 3.135796 8.996691 16.469542 33 H 2.149786 3.239810 2.136183 6.605062 13.999757 34 H 4.502551 4.330684 3.800899 5.801196 13.179446 35 H 6.859198 5.667936 6.115946 7.853251 14.493955 36 H 6.319923 4.790564 4.196878 2.549934 9.748085 37 H 9.183529 8.865258 7.635909 3.338017 7.697093 38 H 11.091377 10.510750 9.358430 4.065805 5.625014 39 H 13.365000 12.588864 11.517557 5.822039 3.491606 40 H 12.736367 11.309826 10.608812 4.883586 3.486105 41 H 10.300337 8.914382 8.188895 2.514301 5.637843 42 H 4.211342 2.521606 2.057896 4.744272 11.947406 43 H 3.972502 3.247604 2.078200 4.509647 11.760539 11 12 13 14 15 11 C 0.000000 12 C 2.100097 0.000000 13 C 3.490213 2.530660 0.000000 14 C 4.373058 3.316988 1.563028 0.000000 15 C 4.272054 3.863427 2.590693 1.567205 0.000000 16 C 4.498393 4.118868 3.641383 2.571108 1.401096 17 C 5.024456 5.130266 4.781716 3.836013 2.393591 18 C 5.384782 5.854370 5.161340 4.375010 2.807809 19 C 5.189266 5.683105 4.498504 3.897154 2.460128 20 C 4.614106 4.733075 3.209560 2.607097 1.397220 21 C 5.720921 4.679950 2.490114 1.486919 2.454203 22 C 6.864522 5.538228 3.544787 2.576587 3.645580 23 C 8.836722 7.173057 5.592476 4.740435 5.879637 24 C 9.046764 7.612236 5.646565 4.807196 5.802634 25 C 10.411235 9.034931 6.969312 6.183827 7.089129 26 C 11.487605 9.967401 8.057862 7.305473 8.297617 27 C 12.759237 11.293760 9.301186 8.573236 9.503424 28 C 13.055133 11.764412 9.590925 8.872860 9.664814 29 C 12.125390 10.993058 8.702739 7.981217 8.655129 30 C 10.783769 9.628268 7.363482 6.605669 7.317191 31 C 14.429034 13.170703 10.964660 10.269862 11.023325 32 H 1.079445 3.141709 4.476986 5.327583 5.023597 33 H 3.156996 1.077910 2.861362 3.436273 4.262174 34 H 4.671225 3.929080 3.892377 2.806277 2.185329 35 H 6.158147 6.800536 6.230847 5.459522 3.892623 36 H 5.999849 5.285243 2.894254 2.198670 2.693013 37 H 9.657568 7.885001 6.501618 5.686186 6.842658 38 H 11.435203 9.776810 8.076888 7.338958 8.429007 39 H 13.603326 12.053506 10.160830 9.449737 10.430336 40 H 12.536897 11.552997 9.176300 8.483584 9.029725 41 H 10.118599 9.127564 6.771207 6.016859 6.590480 42 H 3.763492 3.335100 1.085633 2.192580 2.869787 43 H 4.115651 2.757008 1.090218 2.163318 3.514415 16 17 18 19 20 16 C 0.000000 17 C 1.384663 0.000000 18 C 2.437298 1.390643 0.000000 19 C 2.831959 2.408082 1.396211 0.000000 20 C 2.385779 2.695139 2.353269 1.370278 0.000000 21 C 3.562836 4.689207 5.011840 4.327293 3.045762 22 C 4.513585 5.678024 6.121549 5.546998 4.339042 23 C 6.466349 7.656130 8.277683 7.862882 6.712430 24 C 6.580548 7.660001 8.052595 7.466182 6.362261 25 C 7.896275 8.888388 9.166110 8.516612 7.491219 26 C 9.024528 10.060597 10.431802 9.845761 8.801680 27 C 10.258673 11.233298 11.517824 10.886484 9.899332 28 C 10.498226 11.366955 11.485224 10.763934 9.866852 29 C 9.551895 10.349278 10.353430 9.566850 8.722265 30 C 8.218003 9.069594 9.137980 8.372282 7.461348 31 C 11.862772 12.685350 12.745158 12.002407 11.157060 32 H 5.155795 5.435142 5.648922 5.513923 5.171651 33 H 4.446391 5.597885 6.471743 6.356767 5.322100 34 H 1.081023 2.126139 3.397363 3.911432 3.392026 35 H 3.397375 2.131437 1.087856 2.180877 3.362538 36 H 3.960044 4.866315 4.881984 3.956731 2.746448 37 H 7.326795 8.523976 9.222938 8.878072 7.739991 38 H 9.068261 10.176775 10.681521 10.180296 9.086530 39 H 11.139600 12.142957 12.487620 11.895274 10.891051 40 H 9.965598 10.661889 10.528627 9.680624 8.934205 41 H 7.553450 8.328681 8.282599 7.449351 6.590035 42 H 4.118350 5.074157 5.161497 4.246441 2.992116 43 H 4.492708 5.727353 6.194853 5.544329 4.221602 21 22 23 24 25 21 C 0.000000 22 C 1.375403 0.000000 23 C 3.786944 2.427183 0.000000 24 C 3.527635 2.232062 1.417706 0.000000 25 C 4.816069 3.621512 2.565397 1.473756 0.000000 26 C 6.022833 4.736204 3.021970 2.508343 1.403091 27 C 7.230453 6.000783 4.407990 3.780258 2.424392 28 C 7.440756 6.357130 5.225799 4.270974 2.797344 29 C 6.508369 5.582764 4.983187 3.763759 2.423517 30 C 5.139570 4.198420 3.811071 2.485596 1.403590 31 C 8.823565 7.772568 6.629503 5.700966 4.227353 32 H 6.650729 7.846942 9.877631 10.042932 11.388969 33 H 4.696207 5.308685 6.628716 7.242160 8.682288 34 H 3.885458 4.609416 6.264008 6.607945 7.983874 35 H 6.054138 7.126654 9.235041 8.980415 10.037579 36 H 1.083533 2.079232 4.450069 3.858399 4.929089 37 H 4.832388 3.488808 1.079692 2.246744 2.945393 38 H 6.193197 4.841131 2.712815 2.745896 2.167986 39 H 8.155826 6.881113 5.055079 4.652404 3.405088 40 H 6.998051 6.228534 5.927526 4.629977 3.404936 41 H 4.532968 3.828532 4.095180 2.683244 2.152862 42 H 2.693700 3.865198 6.056446 5.865387 7.062770 43 H 2.752089 3.441385 5.148988 5.329293 6.644515 26 27 28 29 30 26 C 0.000000 27 C 1.387570 0.000000 28 C 2.412266 1.401810 0.000000 29 C 2.793946 2.430989 1.403661 0.000000 30 C 2.420477 2.794354 2.412650 1.385966 0.000000 31 C 3.719216 2.451563 1.430009 2.453577 3.719477 32 H 12.497636 13.753600 14.001632 13.027989 11.699292 33 H 9.499070 10.851831 11.437815 10.777143 9.415450 34 H 8.996875 10.283344 10.660670 9.827738 8.476860 35 H 11.304595 12.348548 12.261863 11.108427 9.943369 36 H 6.246814 7.330090 7.337011 6.257659 4.952769 37 H 2.882778 4.213778 5.263526 5.305730 4.321270 38 H 1.081947 2.127349 3.384056 3.875733 3.409677 39 H 2.146115 1.082107 2.158166 3.411763 3.876453 40 H 3.876244 3.411187 2.159256 1.082308 2.145438 41 H 3.399804 3.875974 3.394211 2.141077 1.081633 42 H 8.234864 9.392845 9.535220 8.548724 7.262936 43 H 7.614298 8.871482 9.265757 8.493570 7.173557 31 32 33 34 35 31 C 0.000000 32 H 15.362339 0.000000 33 H 12.853399 4.169720 0.000000 34 H 12.050252 5.398655 4.036055 0.000000 35 H 13.481658 6.276569 7.443435 4.254103 0.000000 36 H 8.658827 6.837113 5.468545 4.518263 5.874425 37 H 6.593781 10.713885 7.234538 7.016091 10.165622 38 H 4.576962 12.474804 9.204941 8.914487 11.583378 39 H 2.675215 14.616894 11.544815 11.096282 13.322804 40 H 2.676596 13.390230 11.422536 10.340227 11.224422 41 H 4.591924 10.987690 9.026343 7.927307 9.068789 42 H 10.860160 4.608404 3.831164 4.597289 6.195313 43 H 10.640390 5.143378 2.748123 4.562935 7.273014 36 37 38 39 40 36 H 0.000000 37 H 5.526897 0.000000 38 H 6.588399 2.214585 0.000000 39 H 8.321805 4.650472 2.446730 0.000000 40 H 6.593104 6.328497 4.957998 4.305655 0.000000 41 H 4.169259 4.813556 4.305845 4.958076 2.469685 42 H 2.672947 7.027483 8.382250 10.304383 8.910850 43 H 3.300853 5.975509 7.546420 9.668326 9.049964 41 42 43 41 H 0.000000 42 H 6.569429 0.000000 43 H 6.711314 1.775832 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069231 0.0579583 0.0547680 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 2788.3414767173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.46D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= -0.019237 0.003662 0.000631 Rot= 1.000000 0.000015 0.000152 0.000733 Ang= 0.09 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= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 904 538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 904 538. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02537 SCF Done: E(RB3LYP) = -1755.13381933 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001476693 -0.000864181 -0.000191104 2 9 0.000481736 0.000358760 0.000437948 3 9 0.000001939 0.000016359 0.000728789 4 8 -0.000154048 -0.000559948 0.000078260 5 1 0.000007528 0.000071712 -0.000414073 6 7 0.000118401 0.000365116 0.000771476 7 7 0.000655211 -0.000367491 -0.000076996 8 7 -0.000411496 -0.000113414 0.000918272 9 7 0.000373871 -0.000029871 0.000396484 10 7 0.000012236 -0.000236049 -0.000128701 11 6 -0.000516001 0.000241284 -0.000773915 12 6 0.000180319 -0.000359082 -0.000442184 13 6 0.000040281 0.000099914 -0.000684820 14 6 0.000622063 0.001105351 -0.000687258 15 6 -0.000190084 -0.000853443 0.000017018 16 6 -0.000027927 0.000139848 0.000426727 17 6 -0.000336738 -0.000514578 -0.000102058 18 6 0.000086443 0.001020654 -0.000047791 19 6 0.000046780 -0.001821529 0.000183216 20 6 -0.000318652 0.000864906 -0.000716940 21 6 -0.000633704 0.000285651 0.000646628 22 6 -0.001057801 0.000786998 -0.000043320 23 6 -0.001341647 0.000190136 0.000174687 24 6 0.000822786 0.000048828 -0.000578952 25 6 0.000160924 -0.000325917 -0.000027696 26 6 -0.000125869 0.000200429 0.000167999 27 6 0.000098442 -0.000122667 -0.000398881 28 6 -0.000078580 0.000015307 0.000242131 29 6 0.000054648 -0.000193799 -0.000231109 30 6 -0.000143497 0.000374071 0.000314318 31 6 0.000032835 0.000387036 0.000009243 32 1 0.000047471 0.000050169 -0.000036513 33 1 -0.000028328 -0.000088559 0.000073876 34 1 0.000041704 -0.000160552 -0.000129015 35 1 0.000094448 0.000101259 0.000093488 36 1 0.000083805 0.000126688 -0.000060193 37 1 -0.000041126 0.000066824 0.000046829 38 1 0.000022825 -0.000110692 -0.000007106 39 1 0.000001106 -0.000055301 0.000032136 40 1 -0.000003284 0.000074874 0.000016784 41 1 0.000034249 -0.000038320 -0.000007277 42 1 -0.000028483 -0.000067677 0.000053320 43 1 -0.000161478 -0.000109104 -0.000043728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821529 RMS 0.000439672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096937 RMS 0.000267652 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.66D-04 DEPred=-3.09D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.2426D-01 4.0866D-01 Trust test= 8.62D-01 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00710 0.01007 0.01055 0.01088 Eigenvalues --- 0.01334 0.01377 0.01510 0.01609 0.01660 Eigenvalues --- 0.01691 0.01745 0.01758 0.01773 0.01970 Eigenvalues --- 0.02049 0.02055 0.02099 0.02114 0.02115 Eigenvalues --- 0.02121 0.02153 0.02156 0.02157 0.02188 Eigenvalues --- 0.02192 0.02192 0.02213 0.02259 0.02281 Eigenvalues --- 0.02297 0.02384 0.02441 0.02479 0.02493 Eigenvalues --- 0.02816 0.03409 0.04807 0.05443 0.06737 Eigenvalues --- 0.06862 0.07482 0.09443 0.12056 0.12847 Eigenvalues --- 0.15941 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16043 Eigenvalues --- 0.16183 0.17335 0.19569 0.21981 0.22006 Eigenvalues --- 0.22195 0.22932 0.23233 0.23556 0.23675 Eigenvalues --- 0.23754 0.23918 0.24497 0.24889 0.24982 Eigenvalues --- 0.24987 0.24994 0.24999 0.25000 0.25022 Eigenvalues --- 0.25445 0.26468 0.26966 0.27692 0.31985 Eigenvalues --- 0.33489 0.34596 0.34888 0.35096 0.35168 Eigenvalues --- 0.35246 0.35501 0.35536 0.35552 0.35694 Eigenvalues --- 0.35718 0.36012 0.36032 0.36124 0.36439 Eigenvalues --- 0.38666 0.40847 0.41004 0.41431 0.42046 Eigenvalues --- 0.42194 0.43265 0.44012 0.45138 0.45238 Eigenvalues --- 0.45547 0.46001 0.46426 0.46648 0.47559 Eigenvalues --- 0.47995 0.48640 0.49734 0.50533 0.52119 Eigenvalues --- 0.52742 0.53463 0.53975 0.54235 0.54892 Eigenvalues --- 0.58952 0.62458 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.43436968D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71752 0.28248 Iteration 1 RMS(Cart)= 0.01023413 RMS(Int)= 0.00004308 Iteration 2 RMS(Cart)= 0.00009195 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37207 0.00068 -0.00099 0.00376 0.00276 3.37484 R2 3.17118 0.00037 -0.00162 0.00353 0.00191 3.17309 R3 2.59146 -0.00074 0.00092 -0.00250 -0.00158 2.58988 R4 2.64279 0.00043 0.00005 0.00112 0.00116 2.64396 R5 1.82488 0.00003 0.00001 0.00009 0.00009 1.82497 R6 2.67792 0.00053 -0.00049 0.00174 0.00125 2.67916 R7 2.57669 -0.00000 0.00015 -0.00031 -0.00017 2.57653 R8 2.50066 -0.00021 0.00007 -0.00022 -0.00015 2.50051 R9 2.57420 0.00030 -0.00051 0.00152 0.00101 2.57520 R10 2.49566 -0.00006 0.00003 -0.00011 -0.00008 2.49559 R11 2.55003 0.00022 -0.00028 0.00072 0.00044 2.55048 R12 2.74235 -0.00033 0.00043 -0.00142 -0.00098 2.74137 R13 2.54920 -0.00023 0.00009 -0.00033 -0.00025 2.54895 R14 2.51704 -0.00055 -0.00001 -0.00098 -0.00099 2.51605 R15 2.18485 -0.00020 0.00014 -0.00038 -0.00024 2.18461 R16 2.03985 0.00006 -0.00027 0.00068 0.00040 2.04026 R17 2.03696 0.00012 -0.00018 0.00056 0.00038 2.03734 R18 2.95370 -0.00010 0.00041 -0.00105 -0.00064 2.95305 R19 2.05155 -0.00006 -0.00023 0.00043 0.00020 2.05175 R20 2.06021 -0.00004 -0.00028 0.00045 0.00016 2.06038 R21 2.96159 -0.00096 0.00176 -0.00594 -0.00418 2.95741 R22 2.80987 0.00061 -0.00011 0.00177 0.00166 2.81153 R23 2.64769 -0.00030 -0.00043 0.00035 -0.00008 2.64760 R24 2.64036 -0.00021 0.00110 -0.00213 -0.00103 2.63934 R25 2.61663 0.00006 -0.00039 0.00089 0.00050 2.61713 R26 2.04284 0.00016 -0.00016 0.00066 0.00050 2.04334 R27 2.62793 0.00034 0.00013 0.00022 0.00034 2.62828 R28 2.63846 -0.00079 0.00094 -0.00256 -0.00162 2.63683 R29 2.05575 -0.00007 -0.00010 0.00008 -0.00002 2.05573 R30 2.58945 -0.00110 0.00057 -0.00245 -0.00188 2.58757 R31 2.59914 -0.00035 -0.00006 -0.00063 -0.00068 2.59845 R32 2.04758 0.00012 -0.00018 0.00033 0.00014 2.04773 R33 2.67908 -0.00015 0.00044 -0.00075 -0.00030 2.67878 R34 2.04032 -0.00002 -0.00011 0.00016 0.00006 2.04038 R35 2.78499 -0.00004 0.00008 -0.00027 -0.00018 2.78481 R36 2.65146 -0.00010 0.00016 -0.00047 -0.00031 2.65115 R37 2.65240 0.00027 0.00005 0.00034 0.00039 2.65279 R38 2.62213 -0.00024 -0.00001 -0.00036 -0.00036 2.62176 R39 2.04458 0.00011 -0.00035 0.00088 0.00053 2.04511 R40 2.64904 0.00017 0.00005 0.00015 0.00020 2.64924 R41 2.04489 0.00006 -0.00025 0.00059 0.00034 2.04522 R42 2.65254 -0.00002 0.00013 -0.00027 -0.00014 2.65240 R43 2.70233 -0.00007 -0.00019 0.00024 0.00006 2.70238 R44 2.61910 -0.00024 -0.00012 -0.00014 -0.00026 2.61883 R45 2.04526 0.00008 -0.00024 0.00060 0.00036 2.04563 R46 2.04399 -0.00002 -0.00018 0.00030 0.00012 2.04411 A1 1.55259 -0.00044 0.00032 -0.00155 -0.00125 1.55134 A2 1.92612 -0.00011 0.00024 -0.00096 -0.00072 1.92539 A3 1.79437 0.00051 -0.00143 0.00449 0.00306 1.79743 A4 1.79167 0.00037 -0.00153 0.00452 0.00299 1.79466 A5 1.90961 -0.00026 0.00092 -0.00250 -0.00157 1.90803 A6 2.11793 0.00015 0.00004 0.00031 0.00035 2.11829 A7 2.25562 0.00011 -0.00095 0.00218 0.00123 2.25685 A8 1.96743 -0.00020 -0.00007 -0.00055 -0.00063 1.96680 A9 2.00403 -0.00048 0.00173 -0.00533 -0.00360 2.00043 A10 2.15370 0.00026 -0.00086 0.00274 0.00187 2.15557 A11 2.12545 0.00022 -0.00089 0.00258 0.00169 2.12714 A12 1.92510 -0.00014 0.00030 -0.00118 -0.00088 1.92422 A13 2.21295 0.00009 -0.00006 0.00054 0.00048 2.21343 A14 2.14513 0.00005 -0.00025 0.00065 0.00040 2.14553 A15 1.96507 0.00013 -0.00040 0.00104 0.00065 1.96571 A16 1.87719 0.00012 0.00113 -0.00036 0.00077 1.87795 A17 1.90047 -0.00013 -0.00160 0.00167 0.00006 1.90054 A18 1.92772 0.00000 0.00137 -0.00194 -0.00057 1.92715 A19 1.88346 -0.00018 -0.00036 -0.00104 -0.00140 1.88206 A20 1.90945 0.00007 -0.00019 0.00071 0.00052 1.90997 A21 1.82862 -0.00043 -0.00131 0.00157 0.00025 1.82887 A22 1.96180 -0.00009 -0.00098 -0.00038 -0.00136 1.96044 A23 1.94860 0.00047 0.00030 0.00046 0.00076 1.94936 A24 1.94976 0.00057 0.00141 -0.00120 0.00021 1.94997 A25 1.91001 0.00016 -0.00019 0.00166 0.00147 1.91148 A26 1.86603 -0.00064 0.00078 -0.00198 -0.00120 1.86483 A27 2.09324 0.00067 -0.00257 0.00531 0.00274 2.09598 A28 2.14767 -0.00090 0.00321 -0.00686 -0.00364 2.14403 A29 2.04179 0.00023 -0.00057 0.00144 0.00088 2.04267 A30 2.06748 -0.00029 -0.00004 -0.00056 -0.00059 2.06689 A31 2.14445 0.00020 -0.00065 0.00137 0.00073 2.14518 A32 2.07053 0.00008 0.00076 -0.00106 -0.00030 2.07023 A33 2.05475 -0.00003 -0.00039 0.00042 0.00003 2.05477 A34 2.08374 0.00001 0.00042 -0.00097 -0.00055 2.08319 A35 2.14421 0.00003 -0.00002 0.00061 0.00059 2.14480 A36 2.08666 -0.00042 0.00159 -0.00396 -0.00237 2.08429 A37 2.06146 0.00036 -0.00112 0.00327 0.00215 2.06361 A38 2.13460 0.00006 -0.00046 0.00066 0.00020 2.13480 A39 2.03433 0.00068 -0.00278 0.00631 0.00353 2.03786 A40 2.02957 -0.00024 0.00072 -0.00153 -0.00081 2.02875 A41 2.06295 0.00048 -0.00273 0.00576 0.00303 2.06598 A42 2.18998 -0.00023 0.00190 -0.00388 -0.00198 2.18800 A43 2.23960 0.00013 0.00073 -0.00156 -0.00083 2.23877 A44 2.03727 -0.00016 -0.00008 0.00007 -0.00002 2.03726 A45 2.00631 0.00003 -0.00065 0.00149 0.00084 2.00715 A46 1.95876 0.00026 0.00001 0.00083 0.00083 1.95959 A47 2.19656 -0.00012 0.00042 -0.00148 -0.00105 2.19551 A48 2.12695 -0.00015 -0.00063 0.00052 -0.00010 2.12684 A49 1.95842 0.00004 0.00023 -0.00016 0.00006 1.95848 A50 2.09578 0.00007 -0.00042 0.00115 0.00074 2.09653 A51 2.22884 -0.00010 0.00022 -0.00088 -0.00066 2.22818 A52 1.98726 0.00036 -0.00046 0.00174 0.00127 1.98853 A53 2.11348 -0.00017 0.00051 -0.00135 -0.00084 2.11264 A54 2.18242 -0.00018 -0.00008 -0.00040 -0.00048 2.18195 A55 2.11783 0.00002 -0.00053 0.00103 0.00050 2.11832 A56 2.08538 0.00002 0.00013 -0.00022 -0.00009 2.08529 A57 2.07998 -0.00003 0.00040 -0.00081 -0.00040 2.07957 A58 2.10534 -0.00001 -0.00021 0.00032 0.00011 2.10544 A59 2.11076 0.00001 0.00024 -0.00035 -0.00011 2.11065 A60 2.06706 -0.00000 -0.00002 0.00003 0.00000 2.06707 A61 2.08950 0.00008 -0.00035 0.00087 0.00052 2.09003 A62 2.09748 -0.00006 -0.00011 -0.00001 -0.00012 2.09735 A63 2.09620 -0.00002 0.00045 -0.00085 -0.00040 2.09580 A64 2.09636 -0.00007 0.00065 -0.00139 -0.00073 2.09563 A65 2.09312 0.00010 -0.00025 0.00069 0.00045 2.09356 A66 2.09370 -0.00003 -0.00041 0.00069 0.00029 2.09399 A67 2.08974 0.00001 -0.00042 0.00080 0.00038 2.09012 A68 2.09498 -0.00001 0.00048 -0.00091 -0.00043 2.09455 A69 2.09847 -0.00000 -0.00006 0.00011 0.00005 2.09852 A70 2.10545 0.00002 -0.00008 0.00020 0.00013 2.10558 A71 2.08554 -0.00005 0.00051 -0.00116 -0.00065 2.08489 A72 2.09219 0.00003 -0.00043 0.00095 0.00052 2.09271 A73 3.14641 -0.00037 -0.00118 -0.00933 -0.01051 3.13589 A74 3.14299 -0.00008 -0.00065 -0.00193 -0.00258 3.14041 D1 -0.02262 0.00071 0.00968 0.01075 0.02043 -0.00219 D2 3.07337 0.00033 0.00545 0.00748 0.01294 3.08630 D3 0.01761 -0.00071 -0.01000 -0.01027 -0.02025 -0.00264 D4 -3.14104 -0.00019 -0.00243 -0.00364 -0.00604 3.13611 D5 -2.84858 0.00017 -0.00115 0.01567 0.01452 -2.83406 D6 -0.72796 0.00054 -0.00082 0.01500 0.01418 -0.71378 D7 1.36897 -0.00001 -0.00030 0.01252 0.01222 1.38120 D8 -0.00161 0.00026 0.00240 0.00243 0.00482 0.00321 D9 3.13728 -0.00006 -0.00024 -0.00144 -0.00168 3.13560 D10 -0.00091 -0.00010 -0.00076 -0.00090 -0.00167 -0.00258 D11 -3.13916 -0.00010 0.00018 -0.00301 -0.00283 3.14120 D12 -0.00370 0.00022 0.00227 0.00210 0.00438 0.00068 D13 -3.13819 0.00017 0.00100 0.00291 0.00391 -3.13427 D14 0.00332 -0.00030 -0.00293 -0.00284 -0.00576 -0.00245 D15 -3.13562 0.00001 -0.00033 0.00096 0.00062 -3.13500 D16 0.00301 -0.00007 -0.00096 -0.00077 -0.00173 0.00128 D17 3.14141 -0.00007 -0.00187 0.00124 -0.00062 3.14079 D18 3.13676 -0.00002 0.00045 -0.00167 -0.00122 3.13555 D19 -0.00802 -0.00002 -0.00046 0.00034 -0.00011 -0.00813 D20 1.76660 0.00016 0.00382 -0.00523 -0.00141 1.76519 D21 -0.36106 0.00000 0.00157 -0.00321 -0.00163 -0.36270 D22 -2.42855 -0.00007 0.00204 -0.00476 -0.00272 -2.43127 D23 -1.36633 0.00011 0.00226 -0.00423 -0.00197 -1.36830 D24 2.78919 -0.00005 0.00001 -0.00220 -0.00219 2.78699 D25 0.72170 -0.00013 0.00048 -0.00375 -0.00328 0.71842 D26 0.02152 -0.00051 -0.00657 -0.00821 -0.01479 0.00673 D27 -3.07656 -0.00014 -0.00258 -0.00503 -0.00760 -3.08416 D28 -0.00820 -0.00003 -0.00107 0.00039 -0.00068 -0.00889 D29 3.13976 0.00013 0.00187 0.00257 0.00445 -3.13898 D30 1.15360 -0.00038 -0.01104 0.00044 -0.01060 1.14301 D31 -0.97492 -0.00032 -0.00980 0.00058 -0.00922 -0.98414 D32 -3.03797 0.00002 -0.01152 0.00270 -0.00881 -3.04679 D33 -3.03079 -0.00014 -0.00891 -0.00067 -0.00958 -3.04037 D34 1.12387 -0.00008 -0.00767 -0.00054 -0.00821 1.11566 D35 -0.93918 0.00026 -0.00938 0.00159 -0.00780 -0.94698 D36 -0.94427 -0.00017 -0.00856 -0.00158 -0.01014 -0.95440 D37 -3.07278 -0.00011 -0.00732 -0.00145 -0.00876 -3.08155 D38 1.14734 0.00023 -0.00904 0.00068 -0.00835 1.13899 D39 -0.01297 -0.00006 0.00072 -0.00045 0.00027 -0.01270 D40 -3.12008 -0.00020 -0.00230 0.00335 0.00106 -3.11902 D41 2.03696 -0.00028 -0.00066 0.00049 -0.00017 2.03679 D42 -1.07015 -0.00042 -0.00367 0.00429 0.00062 -1.06953 D43 -2.15707 -0.00016 0.00043 0.00057 0.00099 -2.15607 D44 1.01902 -0.00029 -0.00259 0.00437 0.00178 1.02080 D45 0.10918 0.00016 0.00116 0.00708 0.00824 0.11742 D46 -3.03705 0.00010 -0.00092 0.00748 0.00656 -3.03049 D47 -1.90714 0.00032 0.00271 0.00388 0.00659 -1.90055 D48 1.22981 0.00025 0.00063 0.00428 0.00492 1.23472 D49 2.26147 -0.00008 0.00065 0.00556 0.00621 2.26769 D50 -0.88476 -0.00015 -0.00143 0.00597 0.00454 -0.88022 D51 -3.12465 -0.00000 -0.00116 0.00189 0.00071 -3.12394 D52 -0.02437 -0.00012 0.00135 -0.00523 -0.00390 -0.02826 D53 -0.01550 0.00010 0.00172 -0.00185 -0.00013 -0.01563 D54 3.08478 -0.00001 0.00423 -0.00897 -0.00473 3.08005 D55 0.05546 -0.00035 0.00387 -0.01215 -0.00829 0.04717 D56 -3.12679 0.00005 0.00076 -0.00144 -0.00068 -3.12747 D57 -3.05259 -0.00049 0.00097 -0.00853 -0.00757 -3.06016 D58 0.04834 -0.00009 -0.00214 0.00218 0.00004 0.04839 D59 3.13798 -0.00009 -0.00084 -0.00061 -0.00145 3.13654 D60 -0.03748 -0.00002 -0.00045 0.00134 0.00089 -0.03659 D61 0.03592 0.00001 -0.00321 0.00614 0.00293 0.03885 D62 -3.13955 0.00008 -0.00283 0.00809 0.00527 -3.13428 D63 -3.11474 -0.00002 -0.00012 0.00078 0.00066 -3.11408 D64 0.05894 0.00005 -0.00041 0.00176 0.00135 0.06029 D65 0.06126 -0.00009 -0.00050 -0.00123 -0.00172 0.05954 D66 -3.04824 -0.00002 -0.00079 -0.00025 -0.00104 -3.04927 D67 -0.02896 0.00010 0.00019 0.00140 0.00158 -0.02738 D68 3.07914 0.00003 0.00049 0.00041 0.00090 3.08004 D69 3.07460 0.00038 -0.00190 0.00881 0.00690 3.08151 D70 -0.02563 -0.00000 0.00116 -0.00193 -0.00077 -0.02640 D71 0.05701 0.00029 0.00289 0.00207 0.00496 0.06197 D72 -3.13429 -0.00012 -0.00169 -0.00149 -0.00319 -3.13747 D73 -3.08000 0.00036 0.00494 0.00168 0.00661 -3.07339 D74 0.01188 -0.00005 0.00036 -0.00189 -0.00153 0.01035 D75 -0.00965 0.00059 0.00872 0.00810 0.01683 0.00718 D76 3.12528 0.00042 0.00565 0.00581 0.01146 3.13674 D77 -3.13259 0.00002 0.00044 0.00082 0.00128 -3.13131 D78 0.00235 -0.00015 -0.00263 -0.00147 -0.00409 -0.00174 D79 -3.01504 -0.00014 -0.00130 -0.00485 -0.00616 -3.02120 D80 0.12377 -0.00011 -0.00119 -0.00392 -0.00512 0.11866 D81 0.13367 0.00004 0.00198 -0.00243 -0.00044 0.13323 D82 -3.01070 0.00007 0.00210 -0.00150 0.00060 -3.01010 D83 3.13965 0.00002 -0.00037 0.00152 0.00115 3.14079 D84 0.00613 0.00002 -0.00053 0.00181 0.00128 0.00741 D85 0.00083 -0.00001 -0.00048 0.00059 0.00011 0.00094 D86 -3.13268 -0.00001 -0.00065 0.00089 0.00024 -3.13244 D87 -3.14121 -0.00002 0.00030 -0.00137 -0.00107 3.14091 D88 0.00374 -0.00003 0.00039 -0.00187 -0.00148 0.00226 D89 -0.00234 0.00001 0.00041 -0.00045 -0.00004 -0.00238 D90 -3.14057 -0.00000 0.00050 -0.00096 -0.00046 -3.14103 D91 0.00069 0.00000 0.00021 -0.00027 -0.00006 0.00062 D92 -3.13882 0.00000 0.00007 -0.00009 -0.00002 -3.13884 D93 3.13440 0.00000 0.00037 -0.00056 -0.00019 3.13421 D94 -0.00511 0.00000 0.00023 -0.00037 -0.00015 -0.00526 D95 -0.00073 0.00000 0.00015 -0.00019 -0.00005 -0.00078 D96 3.14141 -0.00000 0.00009 -0.00025 -0.00017 3.14124 D97 3.13878 0.00000 0.00029 -0.00038 -0.00009 3.13869 D98 -0.00226 -0.00000 0.00023 -0.00044 -0.00021 -0.00247 D99 -0.00076 -0.00000 -0.00022 0.00033 0.00011 -0.00065 D100 3.14032 0.00000 -0.00021 0.00043 0.00022 3.14055 D101 3.14028 0.00000 -0.00016 0.00039 0.00023 3.14052 D102 -0.00182 0.00001 -0.00015 0.00049 0.00034 -0.00148 D103 0.00230 -0.00000 -0.00006 -0.00000 -0.00007 0.00224 D104 3.14053 0.00001 -0.00015 0.00050 0.00035 3.14087 D105 -3.13878 -0.00001 -0.00007 -0.00010 -0.00018 -3.13896 D106 -0.00056 0.00000 -0.00016 0.00040 0.00024 -0.00032 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.058357 0.001800 NO RMS Displacement 0.010251 0.001200 NO Predicted change in Energy=-7.202253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.124301 5.345751 7.716796 2 9 0 -0.419283 7.477615 1.415739 3 9 0 2.939057 10.167659 4.780179 4 8 0 2.646193 5.921786 5.013437 5 1 0 1.709665 5.724379 4.884656 6 7 0 5.318355 6.033061 1.700990 7 7 0 4.971037 8.101760 2.539343 8 7 0 4.766716 7.157855 3.500776 9 7 0 1.852108 7.734031 8.744936 10 7 0 -0.012454 9.114265 16.000767 11 6 0 5.296510 7.378816 1.483208 12 6 0 4.979047 5.932658 2.976014 13 6 0 4.373960 7.525034 4.848134 14 6 0 2.845949 7.322389 5.105259 15 6 0 1.974950 8.115899 4.075252 16 6 0 1.133725 7.428994 3.190127 17 6 0 0.394260 8.164318 2.278800 18 6 0 0.418601 9.554169 2.232793 19 6 0 1.270874 10.253470 3.088136 20 6 0 2.019717 9.506934 3.958109 21 6 0 2.496033 7.840384 6.455365 22 6 0 2.151817 7.126082 7.578764 23 6 0 1.714663 5.510451 9.336840 24 6 0 1.613740 6.869033 9.728644 25 6 0 1.264915 7.334986 11.082482 26 6 0 1.152436 6.439588 12.156640 27 6 0 0.824085 6.895143 13.425290 28 6 0 0.601536 8.262954 13.637280 29 6 0 0.711720 9.167208 12.569456 30 6 0 1.041844 8.702773 11.306192 31 6 0 0.262431 8.737193 14.943080 32 1 0 5.532390 7.832585 0.532356 33 1 0 4.878261 5.024501 3.548222 34 1 0 1.068024 6.350127 3.159916 35 1 0 -0.257325 10.058278 1.545475 36 1 0 2.516324 8.916025 6.584962 37 1 0 1.558682 4.634189 9.948098 38 1 0 1.326492 5.380422 12.018495 39 1 0 0.741807 6.198087 14.249112 40 1 0 0.538714 10.223037 12.734070 41 1 0 1.126749 9.397446 10.481395 42 1 0 4.648736 8.564628 4.998367 43 1 0 4.917636 6.900038 5.557050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.121655 0.000000 3 F 5.704240 5.462073 0.000000 4 O 2.812888 4.976060 4.262349 0.000000 5 H 2.887265 4.431663 4.611406 0.965733 0.000000 6 N 6.845751 5.923562 5.677796 4.257362 4.822205 7 N 6.519626 5.541443 3.663090 4.034641 4.667867 8 N 5.295366 5.598590 3.746483 2.883162 3.649046 9 N 2.614392 7.677376 4.777375 4.223611 4.354395 10 N 9.348347 14.682206 11.650007 11.746564 11.748402 11 C 7.283811 5.717045 4.919883 4.648617 5.212723 12 C 5.564985 5.827805 5.035058 3.097324 3.791458 13 C 4.247289 5.895656 3.007829 2.362818 3.215923 14 C 3.353804 4.929339 2.865294 1.417752 1.973181 15 C 4.577868 3.634937 2.374056 2.478889 2.538677 16 C 5.080539 2.358527 3.645240 2.807791 2.471608 17 C 6.364681 1.370506 4.092220 4.192659 3.804481 18 C 7.120006 2.383632 3.635690 5.088059 4.833892 19 C 6.799893 3.654985 2.377647 4.935764 4.892105 20 C 5.608397 4.065772 1.399121 3.789390 3.906705 21 C 2.820033 5.833395 2.901505 2.404730 2.750088 22 C 1.785886 6.687077 4.207496 2.876742 3.068956 23 C 1.679128 8.436071 6.629622 4.441707 4.457324 24 C 2.574606 8.579507 6.093005 4.918985 4.978319 25 C 4.002929 9.813398 7.109558 6.382662 6.419105 26 C 4.674742 10.904803 8.455927 7.316063 7.328286 27 C 6.056243 12.087785 9.482638 8.661800 8.665874 28 C 6.773552 12.289218 9.356289 9.166917 9.180454 29 C 6.336184 11.337517 8.163012 8.447981 8.479689 30 C 5.032402 10.072584 6.952277 7.064460 7.110059 31 C 8.196805 13.602949 10.606372 10.592764 10.599218 32 H 8.331602 6.027336 5.497449 5.662275 6.164436 33 H 5.006447 6.215241 5.632966 2.816754 3.509400 34 H 4.784313 2.554498 4.549678 2.471767 1.943706 35 H 8.121900 2.588993 4.548860 6.129253 5.813937 36 H 3.765845 6.116181 2.236635 3.384084 3.705178 37 H 2.409347 9.208613 7.696240 5.214544 5.181675 38 H 4.375193 10.948259 8.826733 7.148813 7.152397 39 H 6.731190 12.949161 10.499815 9.434020 9.426250 40 H 7.174611 11.685877 8.308375 9.085725 9.122629 41 H 5.005432 9.394790 6.031713 6.654885 6.719725 42 H 4.911599 6.300923 2.353788 3.315874 4.088776 43 H 3.857854 6.779878 3.898161 2.532182 3.482150 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 2.192874 1.362740 0.000000 9 N 8.032767 6.955022 6.027282 0.000000 10 N 15.569039 14.389937 13.524710 7.617658 0.000000 11 C 1.363439 1.320607 2.097639 8.045047 15.554949 12 C 1.323214 2.212634 1.349654 6.804642 14.306709 13 C 3.608654 2.453494 1.450672 4.646341 12.089148 14 C 4.400478 3.421600 2.508143 3.795316 11.405849 15 C 4.599314 3.366861 3.006963 4.686883 12.131134 16 C 4.655887 3.949822 3.656316 5.609370 12.971753 17 C 5.396557 4.584613 4.650222 6.642393 13.760821 18 C 6.057112 4.788334 5.124082 6.912008 13.781742 19 C 6.009836 4.315348 4.687645 6.219711 13.026157 20 C 5.295602 3.563383 3.643258 5.107347 12.219227 21 C 5.816872 4.639956 3.788330 2.380774 9.951381 22 C 6.765345 5.856255 4.844450 1.348846 8.920038 23 C 8.459665 7.970246 6.788859 2.305113 7.770350 24 C 8.880667 8.029764 6.986488 1.331436 6.857485 25 C 10.302319 9.343903 8.353218 2.442980 5.383961 26 C 11.262360 10.480312 9.407598 3.715487 4.825783 27 C 12.585740 11.711404 10.682197 4.864800 3.501055 28 C 13.026735 11.928232 11.014476 5.077274 2.586076 29 C 12.213415 10.948978 10.135159 4.240452 3.507296 30 C 10.847848 9.625872 8.785554 2.855699 4.829069 31 C 14.430095 13.282599 12.397952 6.476912 1.156048 32 H 2.156340 2.101325 3.138954 9.000036 16.482103 33 H 2.150149 3.239748 2.136794 6.595831 13.989680 34 H 4.504921 4.322828 3.801176 5.807102 13.179353 35 H 6.878573 5.670229 6.121818 7.853922 14.488154 36 H 6.325824 4.801633 4.203288 2.550251 9.751482 37 H 9.170974 8.863288 7.630749 3.338071 7.692487 38 H 11.082049 10.513929 9.356598 4.065948 5.620752 39 H 13.357672 12.594803 11.517281 5.821327 3.484437 40 H 12.733017 11.317145 10.607783 4.881940 3.493490 41 H 10.294861 8.918158 8.184997 2.511650 5.642822 42 H 4.210691 2.522880 2.058084 4.748453 11.961672 43 H 3.972584 3.248622 2.077861 4.500625 11.759244 11 12 13 14 15 11 C 0.000000 12 C 2.102528 0.000000 13 C 3.492164 2.531131 0.000000 14 C 4.373522 3.318907 1.562689 0.000000 15 C 4.277236 3.872914 2.588767 1.564996 0.000000 16 C 4.499430 4.131751 3.641062 2.571148 1.401051 17 C 5.028124 5.146521 4.779976 3.835165 2.393358 18 C 5.393333 5.870723 5.157738 4.373090 2.808113 19 C 5.200498 5.694957 4.491225 3.891129 2.457505 20 C 4.625084 4.743163 3.203519 2.602086 1.396676 21 C 5.725214 4.680883 2.491836 1.487800 2.452015 22 C 6.863584 5.531980 3.543081 2.576545 3.644945 23 C 8.831759 7.162023 5.592753 4.740169 5.877110 24 C 9.044882 7.602638 5.645222 4.806200 5.800516 25 C 10.411616 9.026413 6.969173 6.182801 7.086272 26 C 11.488153 9.959108 8.060439 7.305429 8.294298 27 C 12.761264 11.286163 9.304084 8.572829 9.499366 28 C 13.059324 11.758209 9.592955 8.872285 9.661277 29 C 12.129450 10.986652 8.702158 7.979507 8.651734 30 C 10.786383 9.621173 7.361832 6.603925 7.314479 31 C 14.434518 13.165202 10.967312 10.269321 11.019456 32 H 1.079659 3.144419 4.479116 5.328105 5.028693 33 H 3.159433 1.078114 2.862997 3.440195 4.273607 34 H 4.663652 3.937538 3.893546 2.809033 2.185934 35 H 6.166723 6.818121 6.226852 5.457789 3.893027 36 H 6.010020 5.290557 2.898662 2.199512 2.689225 37 H 9.651876 7.873683 6.503261 5.686525 6.840023 38 H 11.434461 9.767937 8.080872 7.339810 8.426057 39 H 13.605432 12.046054 10.165221 9.449948 10.426221 40 H 12.542253 11.547449 9.174765 8.481501 9.026513 41 H 10.120729 9.120072 6.766383 6.013681 6.587904 42 H 3.765914 3.335609 1.085739 2.191946 2.864023 43 H 4.119341 2.757053 1.090305 2.162033 3.511901 16 17 18 19 20 16 C 0.000000 17 C 1.384928 0.000000 18 C 2.438085 1.390825 0.000000 19 C 2.829643 2.405834 1.395351 0.000000 20 C 2.385920 2.695331 2.354256 1.369283 0.000000 21 C 3.561868 4.686799 5.008283 4.319981 3.039828 22 C 4.515352 5.679486 6.122014 5.542776 4.335326 23 C 6.465321 7.655220 8.276407 7.857447 6.707882 24 C 6.579983 7.659312 8.051465 7.461120 6.357862 25 C 7.894005 8.885418 9.162860 8.510415 7.486239 26 C 9.020955 10.055906 10.426977 9.838571 8.796402 27 C 10.253752 11.226745 11.511161 10.878177 9.893356 28 C 10.493889 11.360799 11.478807 10.756143 9.861291 29 C 9.548366 10.344282 10.348055 9.559710 8.716740 30 C 8.215927 9.066593 9.134542 8.366215 7.456355 31 C 11.857590 12.677916 12.737473 11.993988 11.151239 32 H 5.155083 5.436956 5.657400 5.527496 5.184409 33 H 4.464456 5.619265 6.491287 6.369225 5.332118 34 H 1.081288 2.126407 3.398115 3.909269 3.392383 35 H 3.398976 2.132936 1.087846 2.180206 3.362991 36 H 3.955723 4.859141 4.873299 3.945592 2.737909 37 H 7.325414 8.522665 9.221275 8.872330 7.735384 38 H 9.064981 10.172550 10.677283 10.173544 9.081766 39 H 11.134177 12.135701 12.480371 11.886692 10.885139 40 H 9.962307 10.657010 10.523242 9.673729 8.928811 41 H 7.552314 8.327047 8.280427 7.444047 6.585031 42 H 4.112748 5.065260 5.149916 4.232153 2.980237 43 H 4.494452 5.727675 6.191641 5.535334 4.213129 21 22 23 24 25 21 C 0.000000 22 C 1.375041 0.000000 23 C 3.787086 2.427384 0.000000 24 C 3.526516 2.231050 1.417547 0.000000 25 C 4.814695 3.620259 2.564852 1.473658 0.000000 26 C 6.022625 4.735713 3.021699 2.508463 1.402927 27 C 7.229712 5.999839 4.407485 3.780136 2.424158 28 C 7.439595 6.356214 5.225811 4.271417 2.797890 29 C 6.505869 5.580957 4.982727 3.763703 2.423665 30 C 5.137012 4.196631 3.810768 2.485624 1.403798 31 C 8.822389 7.771654 6.629537 5.701438 4.227928 32 H 6.655942 7.847247 9.873514 10.042707 11.391405 33 H 4.696348 5.300510 6.614575 7.228901 8.669468 34 H 3.888453 4.615510 6.267184 6.611751 7.985973 35 H 6.050377 7.127575 9.234546 8.979779 10.034343 36 H 1.083610 2.079521 4.451228 3.858441 4.928833 37 H 4.832959 3.489281 1.079723 2.246268 2.944050 38 H 6.194162 4.841456 2.712721 2.746250 2.168002 39 H 8.155792 6.880614 5.054672 4.652426 3.404956 40 H 6.995017 6.226589 5.927266 4.630076 3.405282 41 H 4.528609 3.825588 4.094432 2.682660 2.152704 42 H 2.698426 3.868136 6.062931 5.870415 7.069563 43 H 2.748706 3.433392 5.145562 5.321550 6.637918 26 27 28 29 30 26 C 0.000000 27 C 1.387378 0.000000 28 C 2.412560 1.401918 0.000000 29 C 2.793664 2.430505 1.403590 0.000000 30 C 2.420227 2.793837 2.412734 1.385827 0.000000 31 C 3.719589 2.451997 1.430038 2.453745 3.719627 32 H 12.499936 13.757713 14.008482 13.035024 11.704604 33 H 9.486258 10.839378 11.426593 10.765906 9.403928 34 H 8.997565 10.282726 10.660754 9.828649 8.479236 35 H 11.299521 12.341187 12.254492 11.102307 9.939660 36 H 6.247922 7.330602 7.336764 6.255706 4.950715 37 H 2.881347 4.212174 5.262521 5.304444 4.320291 38 H 1.082226 2.127408 3.384526 3.875726 3.409753 39 H 2.146015 1.082284 2.158168 3.411426 3.876113 40 H 3.876153 3.410879 2.159088 1.082499 2.145502 41 H 3.399415 3.875518 3.394485 2.141321 1.081697 42 H 8.245046 9.403626 9.544719 8.554799 7.267559 43 H 7.612052 8.869408 9.261554 8.485495 7.164095 31 32 33 34 35 31 C 0.000000 32 H 15.370743 0.000000 33 H 12.842615 4.172369 0.000000 34 H 12.049482 5.388164 4.052897 0.000000 35 H 13.472611 6.284975 7.464861 4.255978 0.000000 36 H 8.658530 6.848688 5.472156 4.518002 5.864665 37 H 6.592780 10.708701 7.220136 7.018875 10.164778 38 H 4.577482 12.475338 9.191695 8.915243 11.579074 39 H 2.675528 14.620898 11.532415 11.095035 13.314719 40 H 2.676525 13.398988 11.412109 10.341374 11.218088 41 H 4.592342 10.992808 9.014731 7.930552 9.066589 42 H 10.870454 4.611072 3.832506 4.594063 6.182466 43 H 10.636900 5.147340 2.748559 4.568169 7.269625 36 37 38 39 40 36 H 0.000000 37 H 5.528280 0.000000 38 H 6.590862 2.212988 0.000000 39 H 8.323178 4.648848 2.446649 0.000000 40 H 6.590201 6.327495 4.958181 4.305440 0.000000 41 H 4.164718 4.812441 4.305700 4.957798 2.470208 42 H 2.681034 7.035384 8.393966 10.317020 8.915363 43 H 3.299562 5.974776 7.546908 9.668621 9.040293 41 42 43 41 H 0.000000 42 H 6.569747 0.000000 43 H 6.697541 1.776315 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3066474 0.0580260 0.0547609 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 2788.5573593630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.41D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.014156 -0.004700 0.002553 Rot= 1.000000 0.000028 -0.000007 -0.000408 Ang= 0.05 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= 38106288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3360 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1971 1829. Error on total polarization charges = 0.02539 SCF Done: E(RB3LYP) = -1755.13386901 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000558255 -0.000161765 -0.000148523 2 9 0.000123311 0.000022729 0.000179437 3 9 -0.000044278 0.000324199 0.000028575 4 8 0.000067379 -0.000374353 0.000427684 5 1 0.000131315 0.000046421 -0.000048364 6 7 -0.000077138 -0.000665338 -0.000028011 7 7 -0.000273059 0.000716846 0.000164819 8 7 0.000187840 0.000054602 -0.000371786 9 7 -0.000187521 -0.000162847 -0.000204763 10 7 0.000010870 0.000277435 0.000004765 11 6 -0.000035116 -0.000385237 0.001098706 12 6 0.000126694 0.000060543 -0.000676096 13 6 0.000219409 0.000120838 -0.000159990 14 6 0.000086741 0.000527283 -0.000727027 15 6 -0.000070816 -0.000689581 -0.000138458 16 6 0.000113885 0.000288594 0.000135222 17 6 -0.000151587 -0.000341171 -0.000173270 18 6 0.000194571 0.000470102 0.000090105 19 6 0.000329426 -0.000366988 0.000231519 20 6 -0.000866679 0.000513537 -0.000315067 21 6 0.000011685 -0.000023310 0.000436531 22 6 0.000375277 0.000330497 0.000118721 23 6 0.000475330 0.000092436 0.000082165 24 6 -0.000174717 -0.000097966 -0.000171809 25 6 -0.000013983 -0.000071842 0.000075636 26 6 -0.000029381 -0.000066891 0.000080900 27 6 0.000010960 -0.000164393 0.000085965 28 6 0.000010293 0.000327446 -0.000044594 29 6 0.000037417 0.000061598 -0.000146861 30 6 -0.000031964 0.000224892 0.000119164 31 6 -0.000006472 -0.000608967 -0.000030545 32 1 -0.000054599 -0.000044403 0.000145933 33 1 0.000042215 0.000033717 -0.000056746 34 1 -0.000065166 0.000012229 -0.000065636 35 1 0.000060577 -0.000041262 0.000089408 36 1 -0.000025380 -0.000043852 -0.000052062 37 1 0.000019667 0.000059791 -0.000005806 38 1 -0.000016688 0.000068245 0.000042879 39 1 0.000011265 0.000005168 -0.000058318 40 1 0.000020487 -0.000033411 -0.000037072 41 1 -0.000010153 -0.000027791 0.000064001 42 1 0.000048342 -0.000200099 0.000082041 43 1 -0.000022006 -0.000067681 -0.000123371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098706 RMS 0.000264628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864370 RMS 0.000184612 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -4.97D-05 DEPred=-7.20D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 6.8727D-01 1.9344D-01 Trust test= 6.90D-01 RLast= 6.45D-02 DXMaxT set to 4.09D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00761 0.01010 0.01020 0.01087 Eigenvalues --- 0.01234 0.01442 0.01510 0.01605 0.01642 Eigenvalues --- 0.01690 0.01755 0.01770 0.01812 0.01971 Eigenvalues --- 0.02048 0.02055 0.02104 0.02115 0.02121 Eigenvalues --- 0.02128 0.02151 0.02156 0.02157 0.02185 Eigenvalues --- 0.02189 0.02192 0.02217 0.02252 0.02288 Eigenvalues --- 0.02297 0.02400 0.02441 0.02479 0.02494 Eigenvalues --- 0.02937 0.03955 0.04766 0.05444 0.06834 Eigenvalues --- 0.06937 0.07647 0.09449 0.11874 0.12849 Eigenvalues --- 0.15730 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16021 0.16043 Eigenvalues --- 0.16133 0.17382 0.19314 0.21369 0.22004 Eigenvalues --- 0.22117 0.22961 0.23089 0.23572 0.23661 Eigenvalues --- 0.23745 0.23999 0.24462 0.24895 0.24987 Eigenvalues --- 0.24990 0.24998 0.25000 0.25015 0.25325 Eigenvalues --- 0.25812 0.26276 0.26964 0.28960 0.31880 Eigenvalues --- 0.33352 0.34591 0.34948 0.35150 0.35192 Eigenvalues --- 0.35349 0.35512 0.35536 0.35552 0.35697 Eigenvalues --- 0.35711 0.36022 0.36035 0.36130 0.36753 Eigenvalues --- 0.38751 0.40916 0.41005 0.41437 0.41869 Eigenvalues --- 0.42191 0.43222 0.43757 0.45112 0.45186 Eigenvalues --- 0.45469 0.46000 0.46434 0.46607 0.47729 Eigenvalues --- 0.48093 0.48662 0.49654 0.50807 0.52545 Eigenvalues --- 0.52782 0.53401 0.53765 0.54235 0.54947 Eigenvalues --- 0.59392 0.63602 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.33585514D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00132 0.05180 -0.05312 Iteration 1 RMS(Cart)= 0.01072114 RMS(Int)= 0.00004010 Iteration 2 RMS(Cart)= 0.00006038 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37484 0.00012 0.00019 0.00106 0.00125 3.37609 R2 3.17309 -0.00006 0.00031 0.00001 0.00032 3.17341 R3 2.58988 -0.00020 -0.00017 -0.00045 -0.00063 2.58925 R4 2.64396 0.00014 -0.00001 0.00112 0.00111 2.64507 R5 1.82497 -0.00013 -0.00000 -0.00008 -0.00009 1.82488 R6 2.67916 0.00027 0.00009 0.00069 0.00078 2.67994 R7 2.57653 0.00012 -0.00003 0.00009 0.00006 2.57659 R8 2.50051 -0.00073 -0.00001 -0.00072 -0.00073 2.49978 R9 2.57520 -0.00050 0.00010 -0.00030 -0.00020 2.57500 R10 2.49559 -0.00006 -0.00001 -0.00008 -0.00009 2.49550 R11 2.55048 0.00032 0.00005 0.00045 0.00051 2.55098 R12 2.74137 -0.00023 -0.00008 -0.00065 -0.00073 2.74065 R13 2.54895 -0.00015 -0.00002 -0.00012 -0.00014 2.54881 R14 2.51605 0.00001 0.00000 -0.00056 -0.00056 2.51549 R15 2.18461 0.00009 -0.00003 -0.00002 -0.00004 2.18457 R16 2.04026 -0.00016 0.00005 -0.00018 -0.00012 2.04014 R17 2.03734 -0.00006 0.00003 -0.00001 0.00003 2.03737 R18 2.95305 0.00011 -0.00008 0.00013 0.00005 2.95310 R19 2.05175 -0.00017 0.00004 -0.00021 -0.00017 2.05158 R20 2.06038 -0.00005 0.00005 -0.00009 -0.00004 2.06034 R21 2.95741 0.00026 -0.00034 -0.00055 -0.00089 2.95653 R22 2.81153 0.00021 0.00002 0.00123 0.00125 2.81279 R23 2.64760 -0.00020 0.00008 -0.00037 -0.00029 2.64732 R24 2.63934 0.00063 -0.00021 0.00094 0.00073 2.64006 R25 2.61713 -0.00008 0.00007 0.00000 0.00007 2.61721 R26 2.04334 -0.00000 0.00003 0.00017 0.00020 2.04354 R27 2.62828 0.00023 -0.00002 0.00032 0.00030 2.62858 R28 2.63683 -0.00031 -0.00018 -0.00053 -0.00071 2.63613 R29 2.05573 -0.00011 0.00002 -0.00021 -0.00019 2.05554 R30 2.58757 -0.00064 -0.00011 -0.00122 -0.00133 2.58624 R31 2.59845 -0.00017 0.00001 -0.00065 -0.00064 2.59781 R32 2.04773 -0.00005 0.00003 -0.00024 -0.00021 2.04752 R33 2.67878 -0.00012 -0.00008 0.00013 0.00005 2.67882 R34 2.04038 -0.00005 0.00002 -0.00009 -0.00007 2.04031 R35 2.78481 0.00015 -0.00002 0.00020 0.00018 2.78499 R36 2.65115 0.00007 -0.00003 0.00002 -0.00001 2.65113 R37 2.65279 0.00016 -0.00001 0.00038 0.00037 2.65316 R38 2.62176 -0.00011 0.00000 -0.00027 -0.00027 2.62149 R39 2.04511 -0.00008 0.00007 -0.00002 0.00005 2.04516 R40 2.64924 0.00006 -0.00001 0.00015 0.00014 2.64938 R41 2.04522 -0.00005 0.00005 -0.00002 0.00003 2.04525 R42 2.65240 0.00008 -0.00002 0.00010 0.00007 2.65247 R43 2.70238 -0.00013 0.00004 -0.00021 -0.00018 2.70220 R44 2.61883 -0.00016 0.00002 -0.00034 -0.00031 2.61852 R45 2.04563 -0.00004 0.00005 0.00001 0.00006 2.04568 R46 2.04411 -0.00007 0.00003 -0.00011 -0.00008 2.04403 A1 1.55134 -0.00007 -0.00006 -0.00059 -0.00066 1.55069 A2 1.92539 -0.00003 -0.00005 -0.00035 -0.00039 1.92500 A3 1.79743 -0.00062 0.00027 -0.00078 -0.00050 1.79693 A4 1.79466 -0.00080 0.00029 -0.00116 -0.00087 1.79379 A5 1.90803 0.00037 -0.00018 0.00053 0.00036 1.90839 A6 2.11829 -0.00027 -0.00001 -0.00057 -0.00058 2.11771 A7 2.25685 -0.00010 0.00018 0.00004 0.00022 2.25707 A8 1.96680 0.00001 0.00001 -0.00031 -0.00030 1.96650 A9 2.00043 0.00086 -0.00033 0.00126 0.00093 2.00137 A10 2.15557 -0.00041 0.00016 -0.00049 -0.00032 2.15525 A11 2.12714 -0.00046 0.00017 -0.00077 -0.00060 2.12654 A12 1.92422 0.00018 -0.00006 0.00014 0.00009 1.92431 A13 2.21343 -0.00013 0.00001 -0.00019 -0.00018 2.21325 A14 2.14553 -0.00005 0.00005 0.00005 0.00009 2.14562 A15 1.96571 -0.00011 0.00008 -0.00024 -0.00017 1.96555 A16 1.87795 0.00011 -0.00021 0.00149 0.00128 1.87923 A17 1.90054 -0.00009 0.00030 -0.00138 -0.00108 1.89945 A18 1.92715 0.00010 -0.00026 0.00096 0.00070 1.92785 A19 1.88206 0.00001 0.00007 -0.00097 -0.00090 1.88116 A20 1.90997 -0.00003 0.00004 0.00012 0.00016 1.91012 A21 1.82887 -0.00038 0.00025 -0.00189 -0.00164 1.82723 A22 1.96044 0.00017 0.00018 -0.00050 -0.00031 1.96013 A23 1.94936 -0.00008 -0.00006 -0.00219 -0.00224 1.94712 A24 1.94997 0.00040 -0.00027 0.00251 0.00225 1.95222 A25 1.91148 0.00013 0.00004 0.00096 0.00099 1.91248 A26 1.86483 -0.00022 -0.00015 0.00111 0.00096 1.86579 A27 2.09598 -0.00002 0.00049 -0.00050 -0.00001 2.09596 A28 2.14403 0.00029 -0.00061 0.00120 0.00059 2.14462 A29 2.04267 -0.00027 0.00011 -0.00064 -0.00054 2.04213 A30 2.06689 0.00009 0.00001 0.00012 0.00012 2.06701 A31 2.14518 0.00005 0.00012 0.00014 0.00026 2.14544 A32 2.07023 -0.00014 -0.00014 -0.00030 -0.00045 2.06978 A33 2.05477 -0.00011 0.00007 -0.00041 -0.00034 2.05444 A34 2.08319 0.00014 -0.00008 0.00017 0.00009 2.08328 A35 2.14480 -0.00003 0.00000 0.00027 0.00028 2.14507 A36 2.08429 -0.00002 -0.00030 -0.00039 -0.00069 2.08360 A37 2.06361 0.00002 0.00021 0.00051 0.00072 2.06433 A38 2.13480 0.00000 0.00009 -0.00014 -0.00005 2.13475 A39 2.03786 0.00007 0.00053 0.00028 0.00081 2.03867 A40 2.02875 0.00030 -0.00014 0.00072 0.00058 2.02934 A41 2.06598 -0.00046 0.00052 -0.00133 -0.00082 2.06516 A42 2.18800 0.00016 -0.00036 0.00055 0.00019 2.18819 A43 2.23877 -0.00023 -0.00014 -0.00123 -0.00137 2.23740 A44 2.03726 0.00007 0.00002 0.00048 0.00050 2.03775 A45 2.00715 0.00015 0.00012 0.00075 0.00087 2.00802 A46 1.95959 0.00001 -0.00000 0.00034 0.00034 1.95992 A47 2.19551 -0.00017 -0.00008 -0.00067 -0.00075 2.19476 A48 2.12684 0.00017 0.00012 0.00040 0.00051 2.12736 A49 1.95848 0.00007 -0.00004 0.00028 0.00023 1.95871 A50 2.09653 -0.00000 0.00008 0.00022 0.00030 2.09682 A51 2.22818 -0.00006 -0.00004 -0.00051 -0.00055 2.22763 A52 1.98853 -0.00002 0.00009 0.00028 0.00036 1.98890 A53 2.11264 0.00011 -0.00010 0.00020 0.00011 2.11275 A54 2.18195 -0.00010 0.00001 -0.00047 -0.00045 2.18149 A55 2.11832 -0.00006 0.00010 -0.00007 0.00003 2.11835 A56 2.08529 0.00006 -0.00002 0.00010 0.00007 2.08536 A57 2.07957 0.00000 -0.00008 -0.00002 -0.00010 2.07947 A58 2.10544 0.00002 0.00004 0.00004 0.00008 2.10552 A59 2.11065 0.00003 -0.00004 0.00015 0.00011 2.11075 A60 2.06707 -0.00004 0.00000 -0.00019 -0.00018 2.06688 A61 2.09003 -0.00005 0.00007 -0.00004 0.00002 2.09005 A62 2.09735 -0.00001 0.00002 -0.00012 -0.00010 2.09725 A63 2.09580 0.00006 -0.00009 0.00017 0.00008 2.09589 A64 2.09563 0.00008 -0.00012 0.00008 -0.00004 2.09559 A65 2.09356 -0.00015 0.00005 -0.00032 -0.00027 2.09329 A66 2.09399 0.00008 0.00008 0.00024 0.00031 2.09431 A67 2.09012 -0.00003 0.00008 -0.00004 0.00004 2.09015 A68 2.09455 0.00005 -0.00009 0.00013 0.00004 2.09459 A69 2.09852 -0.00002 0.00001 -0.00009 -0.00008 2.09844 A70 2.10558 -0.00001 0.00001 -0.00001 0.00001 2.10559 A71 2.08489 0.00003 -0.00010 -0.00002 -0.00012 2.08477 A72 2.09271 -0.00002 0.00008 0.00003 0.00011 2.09282 A73 3.13589 0.00057 0.00021 0.02049 0.02070 3.15659 A74 3.14041 0.00008 0.00012 0.00209 0.00221 3.14262 D1 -0.00219 -0.00028 -0.00179 -0.00409 -0.00589 -0.00808 D2 3.08630 -0.00013 -0.00101 -0.00256 -0.00357 3.08274 D3 -0.00264 0.00027 0.00185 0.00386 0.00571 0.00307 D4 3.13611 0.00008 0.00045 0.00155 0.00200 3.13811 D5 -2.83406 -0.00011 0.00024 0.00621 0.00644 -2.82762 D6 -0.71378 0.00022 0.00017 0.00777 0.00795 -0.70583 D7 1.38120 0.00000 0.00007 0.00732 0.00739 1.38859 D8 0.00321 -0.00009 -0.00044 -0.00058 -0.00103 0.00218 D9 3.13560 0.00002 0.00004 0.00001 0.00006 3.13566 D10 -0.00258 0.00004 0.00014 0.00029 0.00043 -0.00215 D11 3.14120 0.00005 -0.00004 0.00045 0.00042 -3.14157 D12 0.00068 -0.00007 -0.00042 -0.00041 -0.00083 -0.00015 D13 -3.13427 -0.00005 -0.00018 -0.00023 -0.00041 -3.13469 D14 -0.00245 0.00010 0.00054 0.00062 0.00116 -0.00128 D15 -3.13500 -0.00001 0.00006 0.00003 0.00010 -3.13491 D16 0.00128 0.00002 0.00018 0.00007 0.00025 0.00153 D17 3.14079 0.00001 0.00035 -0.00009 0.00026 3.14105 D18 3.13555 0.00000 -0.00009 -0.00012 -0.00021 3.13534 D19 -0.00813 -0.00001 0.00009 -0.00028 -0.00020 -0.00833 D20 1.76519 0.00008 -0.00072 0.00023 -0.00049 1.76470 D21 -0.36270 -0.00006 -0.00030 -0.00185 -0.00214 -0.36484 D22 -2.43127 -0.00004 -0.00039 -0.00207 -0.00245 -2.43372 D23 -1.36830 0.00009 -0.00043 0.00044 0.00002 -1.36829 D24 2.78699 -0.00004 -0.00000 -0.00163 -0.00164 2.78536 D25 0.71842 -0.00003 -0.00009 -0.00186 -0.00195 0.71647 D26 0.00673 0.00022 0.00122 0.00317 0.00438 0.01111 D27 -3.08416 0.00008 0.00047 0.00174 0.00221 -3.08195 D28 -0.00889 -0.00001 0.00020 -0.00022 -0.00002 -0.00890 D29 -3.13898 -0.00007 -0.00035 -0.00123 -0.00157 -3.14055 D30 1.14301 0.00003 0.00206 -0.00582 -0.00376 1.13925 D31 -0.98414 -0.00016 0.00183 -0.00542 -0.00359 -0.98773 D32 -3.04679 -0.00021 0.00215 -0.00897 -0.00681 -3.05360 D33 -3.04037 0.00017 0.00166 -0.00341 -0.00175 -3.04213 D34 1.11566 -0.00002 0.00143 -0.00302 -0.00158 1.11408 D35 -0.94698 -0.00007 0.00175 -0.00656 -0.00481 -0.95179 D36 -0.95440 0.00020 0.00160 -0.00330 -0.00170 -0.95611 D37 -3.08155 0.00001 0.00136 -0.00290 -0.00154 -3.08308 D38 1.13899 -0.00004 0.00169 -0.00645 -0.00476 1.13423 D39 -0.01270 -0.00013 -0.00013 -0.01286 -0.01300 -0.02570 D40 -3.11902 -0.00022 0.00043 -0.01503 -0.01460 -3.13362 D41 2.03679 -0.00023 0.00012 -0.01391 -0.01378 2.02300 D42 -1.06953 -0.00032 0.00069 -0.01608 -0.01539 -1.08492 D43 -2.15607 0.00001 -0.00008 -0.01058 -0.01066 -2.16673 D44 1.02080 -0.00008 0.00049 -0.01275 -0.01226 1.00853 D45 0.11742 -0.00023 -0.00021 -0.00305 -0.00325 0.11417 D46 -3.03049 -0.00020 0.00018 -0.00292 -0.00274 -3.03323 D47 -1.90055 0.00020 -0.00050 -0.00004 -0.00054 -1.90109 D48 1.23472 0.00023 -0.00011 0.00008 -0.00003 1.23469 D49 2.26769 -0.00022 -0.00011 -0.00428 -0.00439 2.26330 D50 -0.88022 -0.00019 0.00027 -0.00416 -0.00388 -0.88411 D51 -3.12394 0.00000 0.00022 -0.00010 0.00013 -3.12382 D52 -0.02826 -0.00003 -0.00026 -0.00123 -0.00148 -0.02975 D53 -0.01563 0.00010 -0.00032 0.00199 0.00166 -0.01396 D54 3.08005 0.00007 -0.00080 0.00086 0.00005 3.08011 D55 0.04717 -0.00002 -0.00074 0.00072 -0.00001 0.04716 D56 -3.12747 -0.00003 -0.00014 -0.00150 -0.00164 -3.12911 D57 -3.06016 -0.00011 -0.00019 -0.00139 -0.00158 -3.06174 D58 0.04839 -0.00012 0.00040 -0.00361 -0.00321 0.04518 D59 3.13654 -0.00001 0.00016 -0.00047 -0.00032 3.13622 D60 -0.03659 -0.00001 0.00009 0.00073 0.00082 -0.03577 D61 0.03885 0.00002 0.00061 0.00059 0.00120 0.04005 D62 -3.13428 0.00002 0.00054 0.00180 0.00234 -3.13194 D63 -3.11408 -0.00005 0.00002 -0.00092 -0.00090 -3.11498 D64 0.06029 0.00000 0.00008 -0.00024 -0.00016 0.06013 D65 0.05954 -0.00005 0.00009 -0.00213 -0.00204 0.05750 D66 -3.04927 0.00000 0.00015 -0.00145 -0.00130 -3.05058 D67 -0.02738 0.00003 -0.00003 0.00067 0.00064 -0.02674 D68 3.08004 -0.00003 -0.00009 -0.00003 -0.00012 3.07992 D69 3.08151 0.00006 0.00037 0.00002 0.00039 3.08190 D70 -0.02640 0.00006 -0.00022 0.00225 0.00203 -0.02437 D71 0.06197 -0.00016 -0.00054 -0.00291 -0.00345 0.05853 D72 -3.13747 -0.00000 0.00031 -0.00124 -0.00093 -3.13840 D73 -3.07339 -0.00019 -0.00092 -0.00303 -0.00395 -3.07734 D74 0.01035 -0.00003 -0.00007 -0.00136 -0.00143 0.00891 D75 0.00718 -0.00021 -0.00162 -0.00301 -0.00463 0.00255 D76 3.13674 -0.00015 -0.00105 -0.00195 -0.00300 3.13374 D77 -3.13131 -0.00001 -0.00008 -0.00049 -0.00058 -3.13188 D78 -0.00174 0.00005 0.00049 0.00057 0.00105 -0.00069 D79 -3.02120 0.00001 0.00024 -0.00219 -0.00195 -3.02315 D80 0.11866 0.00000 0.00022 -0.00195 -0.00174 0.11692 D81 0.13323 -0.00005 -0.00037 -0.00332 -0.00370 0.12953 D82 -3.01010 -0.00006 -0.00039 -0.00309 -0.00348 -3.01358 D83 3.14079 0.00000 0.00007 0.00033 0.00041 3.14120 D84 0.00741 -0.00000 0.00010 0.00026 0.00036 0.00778 D85 0.00094 0.00000 0.00009 0.00010 0.00019 0.00113 D86 -3.13244 0.00000 0.00012 0.00002 0.00015 -3.13230 D87 3.14091 0.00000 -0.00006 -0.00023 -0.00029 3.14063 D88 0.00226 0.00000 -0.00008 -0.00033 -0.00041 0.00186 D89 -0.00238 -0.00000 -0.00008 0.00000 -0.00007 -0.00245 D90 -3.14103 -0.00000 -0.00009 -0.00010 -0.00020 -3.14123 D91 0.00062 -0.00000 -0.00004 -0.00004 -0.00008 0.00054 D92 -3.13884 -0.00001 -0.00001 -0.00015 -0.00016 -3.13900 D93 3.13421 0.00000 -0.00007 0.00003 -0.00004 3.13417 D94 -0.00526 -0.00000 -0.00004 -0.00008 -0.00012 -0.00538 D95 -0.00078 -0.00000 -0.00003 -0.00011 -0.00014 -0.00092 D96 3.14124 -0.00001 -0.00002 -0.00032 -0.00034 3.14091 D97 3.13869 -0.00000 -0.00005 -0.00001 -0.00006 3.13863 D98 -0.00247 -0.00001 -0.00004 -0.00022 -0.00026 -0.00273 D99 -0.00065 0.00001 0.00004 0.00022 0.00026 -0.00039 D100 3.14055 0.00000 0.00004 0.00010 0.00014 3.14069 D101 3.14052 0.00001 0.00003 0.00042 0.00045 3.14097 D102 -0.00148 0.00001 0.00003 0.00031 0.00034 -0.00114 D103 0.00224 -0.00000 0.00001 -0.00016 -0.00015 0.00209 D104 3.14087 -0.00000 0.00003 -0.00006 -0.00003 3.14085 D105 -3.13896 0.00000 0.00001 -0.00004 -0.00003 -3.13899 D106 -0.00032 0.00000 0.00003 0.00006 0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.054766 0.001800 NO RMS Displacement 0.010723 0.001200 NO Predicted change in Energy=-2.671740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.114373 5.352174 7.709445 2 9 0 -0.400159 7.472016 1.399054 3 9 0 2.910076 10.180707 4.795824 4 8 0 2.646312 5.929649 5.016815 5 1 0 1.710670 5.732005 4.882417 6 7 0 5.318668 6.018491 1.711346 7 7 0 4.971367 8.093242 2.536443 8 7 0 4.766812 7.155279 3.503477 9 7 0 1.849507 7.739061 8.744778 10 7 0 -0.004051 9.123479 15.998747 11 6 0 5.297755 7.362996 1.485684 12 6 0 4.978958 5.926455 2.986492 13 6 0 4.373579 7.531350 4.847824 14 6 0 2.845276 7.331005 5.105170 15 6 0 1.972674 8.120858 4.074424 16 6 0 1.142893 7.430273 3.181633 17 6 0 0.401482 8.162713 2.269505 18 6 0 0.413402 9.553053 2.228932 19 6 0 1.253241 10.255796 3.093099 20 6 0 2.002978 9.513269 3.964626 21 6 0 2.494805 7.849182 6.455795 22 6 0 2.148663 7.133500 7.577308 23 6 0 1.712475 5.514130 9.331878 24 6 0 1.611744 6.871969 9.726388 25 6 0 1.265411 7.334673 11.082083 26 6 0 1.151332 6.436252 12.153535 27 6 0 0.824958 6.888568 13.423695 28 6 0 0.606063 8.256335 13.640211 29 6 0 0.718125 9.163720 12.575190 30 6 0 1.046111 8.702514 11.310369 31 6 0 0.268605 8.726816 14.947694 32 1 0 5.534209 7.810697 0.532177 33 1 0 4.877671 5.021923 3.564351 34 1 0 1.088371 6.350879 3.144941 35 1 0 -0.262401 10.054276 1.539541 36 1 0 2.516108 8.924586 6.586272 37 1 0 1.557155 4.637052 9.942070 38 1 0 1.322566 5.377033 12.012111 39 1 0 0.741322 6.189005 14.245272 40 1 0 0.548087 10.219520 12.743234 41 1 0 1.132444 9.399497 10.487725 42 1 0 4.649760 8.571161 4.993266 43 1 0 4.915603 6.908845 5.560159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116013 0.000000 3 F 5.695355 5.461933 0.000000 4 O 2.804763 4.974744 4.264962 0.000000 5 H 2.880857 4.429114 4.608364 0.965687 0.000000 6 N 6.832911 5.908912 5.713087 4.251530 4.812007 7 N 6.514278 5.525655 3.702869 4.029796 4.659525 8 N 5.289310 5.588069 3.777678 2.879042 3.642416 9 N 2.615205 7.687131 4.762424 4.219784 4.354926 10 N 9.350026 14.698138 11.623912 11.740009 11.747985 11 C 7.274100 5.699616 4.959591 4.642577 5.202414 12 C 5.553552 5.817527 5.064842 3.092485 3.783392 13 C 4.247552 5.889492 3.027150 2.361664 3.214020 14 C 3.351453 4.928289 2.867176 1.418165 1.973259 15 C 4.571550 3.634410 2.375315 2.478565 2.535373 16 C 5.075761 2.358038 3.646017 2.807139 2.469645 17 C 6.358150 1.370174 4.092387 4.192081 3.801265 18 C 7.111731 2.383547 3.635419 5.087950 4.829523 19 C 6.789529 3.654169 2.376975 4.935268 4.886264 20 C 5.599178 4.064965 1.399711 3.789896 3.902017 21 C 2.819826 5.838981 2.892052 2.403793 2.751876 22 C 1.786549 6.691929 4.195459 2.872810 3.068952 23 C 1.679297 8.439564 6.617173 4.434465 4.454793 24 C 2.574970 8.587916 6.078147 4.913082 4.977284 25 C 4.003214 9.826191 7.093792 6.377182 6.418929 26 C 4.674677 10.915072 8.440973 7.309198 7.326526 27 C 6.056051 12.100964 9.467104 8.655200 8.664615 28 C 6.773709 12.307460 9.339961 9.161825 9.181032 29 C 6.336629 11.358628 8.146008 8.444297 8.481779 30 C 5.033152 10.091580 6.935324 7.061037 7.112252 31 C 8.196787 13.623047 10.590167 10.587729 10.599917 32 H 8.321826 6.006906 5.539107 5.655994 6.153454 33 H 4.992664 6.208620 5.656944 2.812931 3.503058 34 H 4.783805 2.553584 4.551001 2.471544 1.946557 35 H 8.113355 2.589745 4.547964 6.128996 5.809462 36 H 3.766303 6.125505 2.222331 3.383755 3.707347 37 H 2.409669 9.211472 7.684163 5.207226 5.179052 38 H 4.374986 10.954164 8.813073 7.140858 7.149067 39 H 6.730720 12.960495 10.484715 9.426594 9.423988 40 H 7.175190 11.710609 8.291069 9.083121 9.125888 41 H 5.006381 9.416369 6.013984 6.653007 6.723416 42 H 4.916065 6.295091 2.378261 3.315410 4.087951 43 H 3.858697 6.774163 3.912983 2.530559 3.480788 6 7 8 9 10 6 N 0.000000 7 N 2.259645 0.000000 8 N 2.192844 1.362633 0.000000 9 N 8.028985 6.958080 6.026833 0.000000 10 N 15.559631 14.389225 13.519124 7.613958 0.000000 11 C 1.363472 1.320562 2.096791 8.045265 15.551124 12 C 1.322826 2.213044 1.349922 6.799770 14.295808 13 C 3.608245 2.452663 1.450287 4.647616 12.084767 14 C 4.399819 3.420472 2.507709 3.795367 11.401826 15 C 4.604320 3.370209 3.010902 4.687553 12.128568 16 C 4.646715 3.938655 3.648560 5.616337 12.979246 17 C 5.393324 4.578201 4.646903 6.648715 13.768791 18 C 6.068168 4.795900 5.130884 6.914422 13.782838 19 C 6.032552 4.337160 4.703912 6.215381 13.016093 20 C 5.318322 3.587132 3.662179 5.101100 12.206562 21 C 5.816823 4.642655 3.789420 2.380752 9.946660 22 C 6.760302 5.856542 4.842653 1.348772 8.917108 23 C 8.445799 7.965559 6.781785 2.305164 7.773095 24 C 8.871900 8.029563 6.982789 1.331141 6.857301 25 C 10.294267 9.345453 8.350285 2.442886 5.383767 26 C 11.250801 10.479825 9.402776 3.715424 4.831331 27 C 12.574959 11.712225 10.678019 4.864700 3.508985 28 C 13.019770 11.932148 11.012609 5.077301 2.585898 29 C 12.209856 10.955019 10.135171 4.240487 3.499128 30 C 10.844352 9.631232 8.785507 2.855861 4.822959 31 C 14.423560 13.287458 12.396520 6.476965 1.156025 32 H 2.156131 2.100882 3.138007 9.001610 16.480610 33 H 2.149710 3.240119 2.137102 6.587066 13.973839 34 H 4.478961 4.299274 3.782399 5.819326 13.194735 35 H 6.889514 5.677305 6.128149 7.857215 14.491437 36 H 6.329663 4.808383 4.207107 2.551269 9.746047 37 H 9.154353 8.856941 7.622261 3.337879 7.697320 38 H 11.067342 10.510938 9.349965 4.065993 5.629302 39 H 13.344680 12.594287 11.511926 5.821184 3.498770 40 H 12.732229 11.325416 10.609446 4.882010 3.479156 41 H 10.294684 8.925611 8.186872 2.511791 5.633752 42 H 4.211243 2.523454 2.058615 4.754750 11.961756 43 H 3.970964 3.247886 2.076731 4.498000 11.750392 11 12 13 14 15 11 C 0.000000 12 C 2.101834 0.000000 13 C 3.490907 2.531152 0.000000 14 C 4.372226 3.318759 1.562714 0.000000 15 C 4.281600 3.877724 2.590369 1.564526 0.000000 16 C 4.488168 4.124917 3.636446 2.570594 1.400899 17 C 5.022690 5.144726 4.777436 3.834692 2.393350 18 C 5.404228 5.879662 5.160319 4.373130 2.808622 19 C 5.225913 5.712751 4.498686 3.890682 2.457344 20 C 4.650203 4.762189 3.213688 2.602419 1.397062 21 C 5.726684 4.680167 2.493267 1.488464 2.453030 22 C 6.861293 5.526583 3.543814 2.575994 3.643631 23 C 8.822432 7.148696 5.590831 4.738072 5.873973 24 C 9.040851 7.593308 5.644723 4.804994 5.799542 25 C 10.409201 9.017323 6.968886 6.182190 7.087002 26 C 11.482801 9.947125 8.059499 7.304072 8.293644 27 C 12.757238 11.274600 9.303303 8.571773 9.499720 28 C 13.059195 11.749566 9.593011 8.872273 9.663864 29 C 12.132303 10.980789 8.702825 7.980276 8.655893 30 C 10.788662 9.615650 7.362619 6.604735 7.318179 31 C 14.435307 13.156741 10.967558 10.269508 11.022661 32 H 1.079593 3.143617 4.477712 5.326606 5.032717 33 H 3.158789 1.078128 2.863326 3.440438 4.278152 34 H 4.636425 3.916876 3.884060 2.808890 2.186037 35 H 6.177477 6.826743 6.229141 5.457799 3.893494 36 H 6.015989 5.292716 2.900605 2.200345 2.692709 37 H 9.640193 7.858204 6.500811 5.684385 6.836580 38 H 11.425928 9.753608 8.079403 7.337743 8.423662 39 H 13.599501 12.032732 10.164015 9.448399 10.425663 40 H 12.547969 11.543702 9.175955 8.482961 9.032281 41 H 10.125903 9.117357 6.767822 6.015343 6.593280 42 H 3.765992 3.336163 1.085650 2.192413 2.865979 43 H 4.117480 2.755516 1.090286 2.161362 3.512437 16 17 18 19 20 16 C 0.000000 17 C 1.384968 0.000000 18 C 2.438442 1.390984 0.000000 19 C 2.829063 2.405160 1.394978 0.000000 20 C 2.385727 2.694851 2.353927 1.368580 0.000000 21 C 3.566971 4.690983 5.010169 4.317522 3.035951 22 C 4.519027 5.681962 6.121316 5.537025 4.328510 23 C 6.466957 7.655769 8.273593 7.849627 6.699619 24 C 6.585236 7.663931 8.052086 7.455154 6.350388 25 C 7.901978 8.893455 9.166538 8.506290 7.479871 26 C 9.026803 10.061659 10.428650 9.833148 8.789286 27 C 10.261304 11.234711 11.514843 10.873954 9.886899 28 C 10.504876 11.372931 11.486335 10.754453 9.856379 29 C 9.561599 10.359026 10.358065 9.559761 8.712912 30 C 8.228263 9.079876 9.143098 8.365352 7.452037 31 C 11.869524 12.691428 12.746394 11.993278 11.146943 32 H 5.142761 5.430204 5.668990 5.555494 5.210571 33 H 4.460402 5.619381 6.499553 6.383729 5.347548 34 H 1.081393 2.126251 3.398320 3.908739 3.392506 35 H 3.399516 2.133448 1.087746 2.179753 3.362390 36 H 3.963617 4.866885 4.878808 3.945784 2.735485 37 H 7.326473 8.522565 9.217795 8.864031 7.726971 38 H 9.067823 10.174810 10.675969 10.166410 9.073776 39 H 11.140292 12.142076 12.482660 11.881575 10.878152 40 H 9.977871 10.674781 10.536265 9.675932 8.926335 41 H 7.566831 8.342846 8.291458 7.445021 6.581914 42 H 4.108741 5.062960 5.152901 4.240869 2.991843 43 H 4.490279 5.725196 6.193443 5.540881 4.220443 21 22 23 24 25 21 C 0.000000 22 C 1.374703 0.000000 23 C 3.786339 2.427166 0.000000 24 C 3.525836 2.230521 1.417572 0.000000 25 C 4.814423 3.619952 2.564656 1.473754 0.000000 26 C 6.022087 4.735258 3.021082 2.508559 1.402919 27 C 7.229302 5.999369 4.406783 3.780131 2.424079 28 C 7.439688 6.356034 5.225473 4.271519 2.797896 29 C 6.506274 5.580955 4.982701 3.763821 2.423697 30 C 5.137488 4.196805 3.811071 2.485927 1.403993 31 C 8.822617 7.771478 6.628990 5.701449 4.227841 32 H 6.657980 7.845660 9.864816 10.039943 11.390774 33 H 4.693814 5.292454 6.597356 7.215237 8.655260 34 H 3.896758 4.624132 6.274380 6.622756 7.999839 35 H 6.052617 7.127327 9.232203 8.981311 10.039450 36 H 1.083500 2.079701 4.451447 3.858942 4.929947 37 H 4.832296 3.489159 1.079688 2.245964 2.943111 38 H 6.193408 4.840980 2.711913 2.746450 2.168080 39 H 8.155173 6.880002 5.053715 4.652353 3.404848 40 H 6.995721 6.226729 5.927381 4.630208 3.405338 41 H 4.529456 3.825960 4.094935 2.682865 2.152775 42 H 2.702605 3.872935 6.066023 5.875307 7.075055 43 H 2.747118 3.431518 5.141120 5.317359 6.633014 26 27 28 29 30 26 C 0.000000 27 C 1.387234 0.000000 28 C 2.412515 1.401992 0.000000 29 C 2.793661 2.430574 1.403629 0.000000 30 C 2.420319 2.793825 2.412651 1.385662 0.000000 31 C 3.719304 2.451787 1.429945 2.453921 3.719575 32 H 12.496186 13.755676 14.010916 13.040686 11.709303 33 H 9.468897 10.821993 11.411881 10.754140 9.392998 34 H 9.009219 10.296179 10.677738 9.847779 8.497423 35 H 11.302460 12.346545 12.264299 11.114858 9.950304 36 H 6.248906 7.331829 7.338453 6.257561 4.952504 37 H 2.879651 4.210363 5.261182 5.303585 4.319883 38 H 1.082251 2.127186 3.384445 3.875745 3.409940 39 H 2.145834 1.082299 2.158297 3.411545 3.876117 40 H 3.876180 3.411001 2.159172 1.082528 2.145329 41 H 3.399426 3.875466 3.394416 2.141205 1.081657 42 H 8.250229 9.409164 9.550930 8.561218 7.273880 43 H 7.606949 8.863915 9.256085 8.480209 7.159269 31 32 33 34 35 31 C 0.000000 32 H 15.374427 0.000000 33 H 12.827714 4.171616 0.000000 34 H 12.067398 5.359392 4.037428 0.000000 35 H 13.484164 6.296754 7.472936 4.256412 0.000000 36 H 8.660471 6.855782 5.471725 4.528263 5.870759 37 H 6.591116 10.697433 7.200643 7.025520 10.161673 38 H 4.577066 12.467940 9.172215 8.923560 11.578577 39 H 2.675321 14.616793 11.513190 11.106935 13.318535 40 H 2.676924 13.407974 11.402290 10.362699 11.234186 41 H 4.592389 11.000580 9.006831 7.950629 9.079886 42 H 10.877012 4.611060 3.832863 4.585789 6.185238 43 H 10.631342 5.145543 2.746846 4.559859 7.271233 36 37 38 39 40 36 H 0.000000 37 H 5.528464 0.000000 38 H 6.591615 2.210808 0.000000 39 H 8.324275 4.646686 2.446253 0.000000 40 H 6.592279 6.326823 4.958230 4.305637 0.000000 41 H 4.166702 4.812380 4.305823 4.957761 2.470067 42 H 2.686084 7.037903 8.398622 10.322314 8.922041 43 H 3.297529 5.970038 7.542151 9.663021 9.035062 41 42 43 41 H 0.000000 42 H 6.576225 0.000000 43 H 6.693023 1.776327 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068107 0.0580431 0.0547579 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 2788.5790565135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= -0.000291 0.000293 0.000162 Rot= 1.000000 0.000011 -0.000002 -0.000068 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= 38063532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2866 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 1741. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -1755.13387984 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000086393 0.000059514 0.000338245 2 9 -0.000026547 -0.000081189 0.000032705 3 9 0.000129683 0.000070055 -0.000133568 4 8 -0.000038507 -0.000292669 0.000220979 5 1 0.000034708 0.000008302 -0.000118192 6 7 0.000056714 -0.000389607 -0.000146591 7 7 -0.000115244 0.000350329 0.000099327 8 7 0.000079659 0.000081474 -0.000317188 9 7 -0.000001073 -0.000128798 -0.000251066 10 7 -0.000045654 -0.000502677 0.000352307 11 6 -0.000086983 -0.000150928 0.000555452 12 6 0.000015667 0.000103498 -0.000228926 13 6 -0.000003806 0.000039891 0.000045501 14 6 -0.000121678 0.000214562 -0.000218362 15 6 0.000002131 -0.000219923 0.000003733 16 6 0.000126840 0.000178200 -0.000004272 17 6 -0.000076439 -0.000112505 -0.000214296 18 6 0.000075458 0.000082429 0.000105772 19 6 0.000171756 0.000171876 0.000156941 20 6 -0.000365997 0.000109527 -0.000145788 21 6 0.000078055 -0.000113494 0.000118082 22 6 0.000064427 0.000135034 -0.000110796 23 6 0.000045798 0.000017771 -0.000170098 24 6 0.000007294 -0.000135729 0.000208524 25 6 -0.000031334 0.000009898 0.000078524 26 6 0.000025294 -0.000175579 -0.000047027 27 6 -0.000000317 -0.000021847 0.000051613 28 6 0.000003574 -0.000718874 0.000240537 29 6 -0.000046417 0.000244341 0.000047901 30 6 0.000026163 -0.000010485 0.000034593 31 6 0.000073433 0.001091684 -0.000641300 32 1 -0.000034762 -0.000039939 0.000079602 33 1 0.000027241 0.000069131 -0.000035418 34 1 -0.000022520 0.000071591 0.000011923 35 1 0.000013396 -0.000071804 0.000020654 36 1 -0.000001964 -0.000050862 -0.000014903 37 1 -0.000002936 0.000021699 -0.000025891 38 1 -0.000028702 0.000091208 0.000021121 39 1 0.000007764 0.000020972 -0.000057204 40 1 0.000018351 -0.000052426 -0.000020606 41 1 -0.000015269 0.000005087 0.000051370 42 1 0.000058209 -0.000007159 0.000044563 43 1 0.000010925 0.000028419 -0.000018477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091684 RMS 0.000190486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288316 RMS 0.000129477 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.08D-05 DEPred=-2.67D-05 R= 4.05D-01 Trust test= 4.05D-01 RLast= 4.65D-02 DXMaxT set to 4.09D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00598 0.00892 0.01019 0.01084 Eigenvalues --- 0.01161 0.01433 0.01511 0.01609 0.01686 Eigenvalues --- 0.01719 0.01756 0.01775 0.01969 0.02034 Eigenvalues --- 0.02054 0.02076 0.02104 0.02115 0.02121 Eigenvalues --- 0.02124 0.02156 0.02157 0.02177 0.02188 Eigenvalues --- 0.02192 0.02213 0.02243 0.02285 0.02296 Eigenvalues --- 0.02391 0.02440 0.02474 0.02485 0.02626 Eigenvalues --- 0.03648 0.04692 0.05367 0.05573 0.06742 Eigenvalues --- 0.07400 0.07704 0.09446 0.11989 0.12855 Eigenvalues --- 0.15611 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16026 0.16045 Eigenvalues --- 0.16109 0.17394 0.19861 0.20768 0.22030 Eigenvalues --- 0.22114 0.22762 0.22983 0.23583 0.23673 Eigenvalues --- 0.23752 0.24015 0.24305 0.24893 0.24988 Eigenvalues --- 0.24992 0.24998 0.25013 0.25225 0.25394 Eigenvalues --- 0.25999 0.26234 0.26997 0.28323 0.32060 Eigenvalues --- 0.33368 0.34570 0.34710 0.35148 0.35210 Eigenvalues --- 0.35310 0.35522 0.35542 0.35567 0.35695 Eigenvalues --- 0.35734 0.35956 0.36033 0.36126 0.36552 Eigenvalues --- 0.38599 0.40981 0.41037 0.41430 0.41671 Eigenvalues --- 0.42203 0.43012 0.43788 0.45064 0.45176 Eigenvalues --- 0.45454 0.46035 0.46447 0.46599 0.47717 Eigenvalues --- 0.48116 0.48651 0.49287 0.50788 0.52069 Eigenvalues --- 0.52759 0.53389 0.53960 0.54229 0.54991 Eigenvalues --- 0.59279 0.63190 1.30773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.69242489D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97226 0.29192 -0.11770 -0.14648 Iteration 1 RMS(Cart)= 0.00318730 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37609 0.00001 0.00121 -0.00088 0.00033 3.37642 R2 3.17341 -0.00016 0.00134 -0.00166 -0.00033 3.17309 R3 2.58925 0.00004 -0.00088 0.00089 0.00001 2.58926 R4 2.64507 0.00004 0.00025 0.00049 0.00074 2.64581 R5 1.82488 -0.00002 0.00002 -0.00006 -0.00004 1.82485 R6 2.67994 0.00028 0.00056 -0.00024 0.00032 2.68027 R7 2.57659 0.00008 -0.00012 0.00016 0.00004 2.57663 R8 2.49978 -0.00025 -0.00006 -0.00024 -0.00029 2.49949 R9 2.57500 -0.00026 0.00054 -0.00075 -0.00021 2.57479 R10 2.49550 -0.00002 -0.00003 0.00001 -0.00002 2.49548 R11 2.55098 0.00008 0.00025 -0.00009 0.00016 2.55114 R12 2.74065 -0.00003 -0.00046 0.00027 -0.00020 2.74045 R13 2.54881 -0.00004 -0.00011 0.00019 0.00009 2.54890 R14 2.51549 0.00022 -0.00024 0.00001 -0.00023 2.51527 R15 2.18457 0.00016 -0.00014 0.00015 0.00002 2.18459 R16 2.04014 -0.00010 0.00025 -0.00036 -0.00010 2.04003 R17 2.03737 -0.00008 0.00019 -0.00025 -0.00005 2.03731 R18 2.95310 0.00002 -0.00038 0.00047 0.00008 2.95319 R19 2.05158 0.00001 0.00018 -0.00022 -0.00004 2.05154 R20 2.06034 -0.00002 0.00019 -0.00022 -0.00003 2.06031 R21 2.95653 0.00018 -0.00199 0.00163 -0.00036 2.95617 R22 2.81279 0.00010 0.00046 0.00009 0.00055 2.81334 R23 2.64732 -0.00011 0.00021 -0.00031 -0.00010 2.64722 R24 2.64006 0.00025 -0.00086 0.00112 0.00026 2.64033 R25 2.61721 -0.00002 0.00033 -0.00033 -0.00000 2.61721 R26 2.04354 -0.00007 0.00021 -0.00021 -0.00000 2.04353 R27 2.62858 0.00010 0.00002 -0.00001 0.00001 2.62859 R28 2.63613 0.00007 -0.00090 0.00103 0.00013 2.63626 R29 2.05554 -0.00006 0.00005 -0.00013 -0.00007 2.05547 R30 2.58624 -0.00014 -0.00075 0.00043 -0.00033 2.58591 R31 2.59781 0.00009 -0.00013 -0.00011 -0.00024 2.59757 R32 2.04752 -0.00005 0.00014 -0.00021 -0.00007 2.04745 R33 2.67882 -0.00009 -0.00031 0.00053 0.00022 2.67904 R34 2.04031 -0.00003 0.00007 -0.00010 -0.00003 2.04028 R35 2.78499 0.00011 -0.00010 0.00021 0.00011 2.78510 R36 2.65113 0.00004 -0.00016 0.00017 0.00001 2.65114 R37 2.65316 0.00005 0.00007 0.00006 0.00012 2.65329 R38 2.62149 0.00004 -0.00008 0.00006 -0.00002 2.62147 R39 2.04516 -0.00010 0.00032 -0.00039 -0.00007 2.04509 R40 2.64938 0.00003 0.00002 0.00002 0.00004 2.64942 R41 2.04525 -0.00006 0.00022 -0.00026 -0.00004 2.04521 R42 2.65247 0.00002 -0.00011 0.00014 0.00003 2.65251 R43 2.70220 -0.00008 0.00012 -0.00020 -0.00008 2.70213 R44 2.61852 -0.00004 0.00000 -0.00011 -0.00011 2.61841 R45 2.04568 -0.00005 0.00022 -0.00025 -0.00003 2.04565 R46 2.04403 -0.00004 0.00013 -0.00017 -0.00004 2.04399 A1 1.55069 0.00016 -0.00048 0.00054 0.00005 1.55074 A2 1.92500 0.00001 -0.00030 0.00025 -0.00005 1.92495 A3 1.79693 -0.00038 0.00156 -0.00217 -0.00060 1.79632 A4 1.79379 -0.00038 0.00161 -0.00231 -0.00070 1.79309 A5 1.90839 0.00018 -0.00091 0.00120 0.00029 1.90868 A6 2.11771 -0.00014 0.00009 -0.00038 -0.00029 2.11741 A7 2.25707 -0.00004 0.00081 -0.00082 -0.00000 2.25706 A8 1.96650 0.00018 -0.00012 0.00034 0.00021 1.96671 A9 2.00137 0.00045 -0.00187 0.00269 0.00082 2.00219 A10 2.15525 -0.00022 0.00095 -0.00132 -0.00037 2.15488 A11 2.12654 -0.00022 0.00092 -0.00137 -0.00045 2.12609 A12 1.92431 0.00013 -0.00039 0.00058 0.00019 1.92449 A13 2.21325 -0.00006 0.00016 -0.00031 -0.00015 2.21310 A14 2.14562 -0.00007 0.00023 -0.00027 -0.00004 2.14559 A15 1.96555 -0.00008 0.00038 -0.00056 -0.00018 1.96537 A16 1.87923 0.00001 -0.00042 0.00067 0.00025 1.87948 A17 1.89945 0.00003 0.00088 -0.00106 -0.00018 1.89928 A18 1.92785 0.00003 -0.00088 0.00106 0.00018 1.92803 A19 1.88116 0.00005 -0.00016 0.00009 -0.00007 1.88108 A20 1.91012 -0.00004 0.00023 -0.00024 -0.00001 1.91011 A21 1.82723 0.00008 0.00079 -0.00111 -0.00031 1.82692 A22 1.96013 0.00003 0.00016 0.00012 0.00028 1.96041 A23 1.94712 -0.00007 0.00011 -0.00074 -0.00064 1.94648 A24 1.95222 -0.00010 -0.00074 0.00123 0.00050 1.95272 A25 1.91248 -0.00010 0.00046 -0.00070 -0.00024 1.91224 A26 1.86579 0.00016 -0.00075 0.00112 0.00037 1.86616 A27 2.09596 -0.00003 0.00206 -0.00186 0.00019 2.09616 A28 2.14462 0.00016 -0.00264 0.00288 0.00023 2.14486 A29 2.04213 -0.00014 0.00054 -0.00097 -0.00042 2.04171 A30 2.06701 0.00013 -0.00014 0.00019 0.00005 2.06706 A31 2.14544 -0.00006 0.00052 -0.00035 0.00016 2.14560 A32 2.06978 -0.00007 -0.00046 0.00026 -0.00021 2.06957 A33 2.05444 -0.00005 0.00022 -0.00041 -0.00019 2.05425 A34 2.08328 0.00015 -0.00037 0.00050 0.00013 2.08341 A35 2.14507 -0.00010 0.00016 -0.00010 0.00005 2.14513 A36 2.08360 0.00009 -0.00143 0.00163 0.00020 2.08380 A37 2.06433 -0.00011 0.00113 -0.00123 -0.00010 2.06423 A38 2.13475 0.00001 0.00029 -0.00039 -0.00010 2.13465 A39 2.03867 -0.00013 0.00235 -0.00293 -0.00057 2.03810 A40 2.02934 0.00003 -0.00060 0.00038 -0.00024 2.02910 A41 2.06516 -0.00017 0.00224 -0.00278 -0.00055 2.06461 A42 2.18819 0.00014 -0.00151 0.00225 0.00074 2.18893 A43 2.23740 0.00026 -0.00056 0.00056 0.00001 2.23741 A44 2.03775 -0.00014 0.00003 -0.00020 -0.00017 2.03758 A45 2.00802 -0.00012 0.00054 -0.00037 0.00017 2.00819 A46 1.95992 -0.00022 0.00020 -0.00044 -0.00025 1.95967 A47 2.19476 0.00026 -0.00047 0.00061 0.00013 2.19490 A48 2.12736 -0.00003 0.00028 -0.00015 0.00014 2.12749 A49 1.95871 0.00001 -0.00011 0.00020 0.00008 1.95879 A50 2.09682 -0.00001 0.00040 -0.00027 0.00013 2.09695 A51 2.22763 -0.00000 -0.00027 0.00006 -0.00021 2.22741 A52 1.98890 -0.00013 0.00057 -0.00066 -0.00010 1.98879 A53 2.11275 0.00009 -0.00049 0.00073 0.00024 2.11299 A54 2.18149 0.00004 -0.00007 -0.00006 -0.00013 2.18136 A55 2.11835 0.00000 0.00041 -0.00037 0.00003 2.11838 A56 2.08536 -0.00001 -0.00009 0.00006 -0.00004 2.08533 A57 2.07947 0.00001 -0.00031 0.00031 0.00000 2.07947 A58 2.10552 -0.00004 0.00014 -0.00018 -0.00004 2.10548 A59 2.11075 0.00003 -0.00016 0.00025 0.00010 2.11085 A60 2.06688 0.00001 0.00002 -0.00007 -0.00005 2.06683 A61 2.09005 -0.00002 0.00032 -0.00032 -0.00000 2.09004 A62 2.09725 -0.00001 0.00003 -0.00008 -0.00005 2.09720 A63 2.09589 0.00003 -0.00034 0.00040 0.00006 2.09594 A64 2.09559 0.00007 -0.00053 0.00061 0.00007 2.09566 A65 2.09329 0.00021 0.00025 -0.00005 0.00020 2.09349 A66 2.09431 -0.00028 0.00028 -0.00055 -0.00028 2.09403 A67 2.09015 -0.00006 0.00032 -0.00040 -0.00008 2.09007 A68 2.09459 0.00005 -0.00037 0.00044 0.00007 2.09467 A69 2.09844 0.00002 0.00005 -0.00004 0.00001 2.09845 A70 2.10559 0.00005 0.00007 -0.00002 0.00005 2.10564 A71 2.08477 0.00002 -0.00043 0.00045 0.00002 2.08479 A72 2.09282 -0.00006 0.00036 -0.00043 -0.00007 2.09275 A73 3.15659 -0.00129 -0.00274 -0.01601 -0.01875 3.13785 A74 3.14262 -0.00007 -0.00040 -0.00026 -0.00066 3.14195 D1 -0.00808 -0.00000 0.00054 -0.00190 -0.00136 -0.00943 D2 3.08274 -0.00001 0.00069 -0.00157 -0.00088 3.08186 D3 0.00307 -0.00001 -0.00032 0.00153 0.00121 0.00428 D4 3.13811 -0.00000 -0.00039 0.00088 0.00048 3.13859 D5 -2.82762 0.00005 0.00425 -0.00083 0.00342 -2.82420 D6 -0.70583 -0.00001 0.00395 0.00003 0.00398 -0.70185 D7 1.38859 0.00016 0.00318 0.00103 0.00421 1.39280 D8 0.00218 -0.00001 0.00006 -0.00040 -0.00034 0.00184 D9 3.13566 0.00002 -0.00032 0.00054 0.00022 3.13588 D10 -0.00215 -0.00000 -0.00006 0.00010 0.00004 -0.00211 D11 -3.14157 0.00002 -0.00085 0.00114 0.00029 -3.14128 D12 -0.00015 -0.00002 0.00000 -0.00043 -0.00043 -0.00057 D13 -3.13469 -0.00001 0.00053 -0.00078 -0.00026 -3.13495 D14 -0.00128 0.00002 -0.00004 0.00052 0.00048 -0.00080 D15 -3.13491 -0.00001 0.00033 -0.00041 -0.00007 -3.13498 D16 0.00153 0.00001 0.00004 0.00021 0.00025 0.00178 D17 3.14105 -0.00001 0.00079 -0.00078 0.00002 3.14107 D18 3.13534 0.00000 -0.00055 0.00061 0.00006 3.13540 D19 -0.00833 -0.00002 0.00021 -0.00038 -0.00017 -0.00850 D20 1.76470 -0.00004 -0.00234 0.00122 -0.00112 1.76359 D21 -0.36484 -0.00003 -0.00119 -0.00021 -0.00140 -0.36624 D22 -2.43372 -0.00000 -0.00171 0.00027 -0.00143 -2.43516 D23 -1.36829 -0.00003 -0.00169 0.00078 -0.00091 -1.36920 D24 2.78536 -0.00002 -0.00054 -0.00066 -0.00120 2.78416 D25 0.71647 0.00000 -0.00106 -0.00017 -0.00123 0.71524 D26 0.01111 0.00001 -0.00062 0.00175 0.00113 0.01224 D27 -3.08195 0.00001 -0.00073 0.00141 0.00068 -3.08127 D28 -0.00890 -0.00002 0.00038 -0.00059 -0.00022 -0.00912 D29 -3.14055 -0.00001 0.00025 -0.00068 -0.00043 -3.14098 D30 1.13925 0.00008 0.00303 -0.00089 0.00213 1.14138 D31 -0.98773 0.00005 0.00274 -0.00103 0.00171 -0.98602 D32 -3.05360 -0.00001 0.00383 -0.00274 0.00109 -3.05251 D33 -3.04213 0.00005 0.00214 0.00033 0.00246 -3.03966 D34 1.11408 0.00002 0.00185 0.00019 0.00204 1.11612 D35 -0.95179 -0.00004 0.00294 -0.00152 0.00142 -0.95037 D36 -0.95611 0.00005 0.00181 0.00070 0.00251 -0.95359 D37 -3.08308 0.00002 0.00152 0.00057 0.00209 -3.08100 D38 1.13423 -0.00004 0.00261 -0.00114 0.00147 1.13570 D39 -0.02570 0.00003 0.00006 -0.00128 -0.00122 -0.02692 D40 -3.13362 0.00006 0.00187 -0.00317 -0.00129 -3.13491 D41 2.02300 0.00008 0.00068 -0.00178 -0.00110 2.02191 D42 -1.08492 0.00011 0.00249 -0.00366 -0.00117 -1.08608 D43 -2.16673 -0.00001 0.00034 -0.00120 -0.00086 -2.16759 D44 1.00853 0.00003 0.00215 -0.00308 -0.00093 1.00760 D45 0.11417 -0.00001 0.00166 -0.00232 -0.00066 0.11351 D46 -3.03323 -0.00003 0.00229 -0.00304 -0.00076 -3.03399 D47 -1.90109 -0.00001 0.00035 -0.00011 0.00023 -1.90086 D48 1.23469 -0.00002 0.00097 -0.00084 0.00013 1.23482 D49 2.26330 0.00008 0.00142 -0.00188 -0.00045 2.26284 D50 -0.88411 0.00007 0.00205 -0.00260 -0.00055 -0.88466 D51 -3.12382 0.00000 0.00079 -0.00068 0.00012 -3.12370 D52 -0.02975 0.00003 -0.00169 0.00177 0.00009 -0.02965 D53 -0.01396 -0.00002 -0.00097 0.00118 0.00020 -0.01376 D54 3.08011 0.00001 -0.00345 0.00363 0.00017 3.08028 D55 0.04716 0.00013 -0.00420 0.00513 0.00094 0.04810 D56 -3.12911 -0.00002 -0.00053 -0.00022 -0.00075 -3.12986 D57 -3.06174 0.00016 -0.00246 0.00332 0.00086 -3.06087 D58 0.04518 0.00001 0.00121 -0.00203 -0.00083 0.04435 D59 3.13622 0.00004 0.00006 0.00044 0.00050 3.13672 D60 -0.03577 0.00001 0.00045 -0.00003 0.00042 -0.03535 D61 0.04005 0.00001 0.00241 -0.00188 0.00052 0.04057 D62 -3.13194 -0.00002 0.00279 -0.00235 0.00044 -3.13150 D63 -3.11498 -0.00001 0.00026 -0.00079 -0.00053 -3.11550 D64 0.06013 -0.00003 0.00057 -0.00127 -0.00069 0.05944 D65 0.05750 0.00003 -0.00014 -0.00030 -0.00044 0.05706 D66 -3.05058 0.00001 0.00017 -0.00078 -0.00061 -3.05118 D67 -0.02674 -0.00004 0.00030 -0.00046 -0.00015 -0.02690 D68 3.07992 -0.00002 -0.00001 0.00003 0.00002 3.07994 D69 3.08190 -0.00013 0.00280 -0.00373 -0.00092 3.08099 D70 -0.02437 0.00002 -0.00086 0.00167 0.00080 -0.02357 D71 0.05853 -0.00001 -0.00009 -0.00079 -0.00088 0.05765 D72 -3.13840 -0.00002 0.00006 -0.00043 -0.00037 -3.13878 D73 -3.07734 0.00001 -0.00070 -0.00008 -0.00078 -3.07812 D74 0.00891 -0.00000 -0.00055 0.00028 -0.00027 0.00864 D75 0.00255 0.00002 0.00005 -0.00091 -0.00086 0.00169 D76 3.13374 0.00001 0.00018 -0.00082 -0.00063 3.13311 D77 -3.13188 0.00001 0.00012 -0.00019 -0.00007 -3.13196 D78 -0.00069 0.00000 0.00025 -0.00010 0.00015 -0.00054 D79 -3.02315 -0.00003 -0.00090 -0.00057 -0.00147 -3.02462 D80 0.11692 -0.00003 -0.00069 -0.00079 -0.00148 0.11544 D81 0.12953 -0.00002 -0.00104 -0.00066 -0.00170 0.12783 D82 -3.01358 -0.00002 -0.00083 -0.00088 -0.00171 -3.01529 D83 3.14120 -0.00001 0.00048 -0.00047 0.00002 3.14122 D84 0.00778 -0.00001 0.00061 -0.00066 -0.00005 0.00773 D85 0.00113 -0.00000 0.00027 -0.00025 0.00003 0.00115 D86 -3.13230 -0.00000 0.00039 -0.00044 -0.00004 -3.13234 D87 3.14063 0.00000 -0.00043 0.00042 -0.00001 3.14062 D88 0.00186 0.00001 -0.00058 0.00057 -0.00002 0.00184 D89 -0.00245 0.00000 -0.00022 0.00020 -0.00002 -0.00247 D90 -3.14123 0.00000 -0.00037 0.00035 -0.00003 -3.14125 D91 0.00054 0.00000 -0.00012 0.00012 0.00000 0.00054 D92 -3.13900 -0.00000 -0.00004 -0.00001 -0.00004 -3.13905 D93 3.13417 0.00000 -0.00024 0.00031 0.00007 3.13423 D94 -0.00538 0.00000 -0.00015 0.00018 0.00002 -0.00536 D95 -0.00092 0.00000 -0.00008 0.00005 -0.00003 -0.00095 D96 3.14091 0.00000 -0.00008 0.00003 -0.00005 3.14086 D97 3.13863 0.00000 -0.00017 0.00018 0.00001 3.13864 D98 -0.00273 0.00000 -0.00017 0.00016 -0.00001 -0.00274 D99 -0.00039 -0.00000 0.00014 -0.00010 0.00004 -0.00035 D100 3.14069 0.00000 0.00016 -0.00010 0.00006 3.14075 D101 3.14097 -0.00000 0.00013 -0.00007 0.00006 3.14103 D102 -0.00114 -0.00000 0.00016 -0.00008 0.00008 -0.00106 D103 0.00209 0.00000 0.00002 -0.00003 -0.00001 0.00208 D104 3.14085 -0.00000 0.00017 -0.00018 -0.00001 3.14084 D105 -3.13899 -0.00000 -0.00001 -0.00003 -0.00003 -3.13902 D106 -0.00023 -0.00000 0.00014 -0.00017 -0.00003 -0.00025 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.033042 0.001800 NO RMS Displacement 0.003187 0.001200 NO Predicted change in Energy=-1.656087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111212 5.352879 7.709549 2 9 0 -0.398050 7.469341 1.396674 3 9 0 2.908327 10.180830 4.794796 4 8 0 2.645913 5.929324 5.018022 5 1 0 1.710826 5.731593 4.880079 6 7 0 5.318879 6.019967 1.711307 7 7 0 4.970588 8.094598 2.537937 8 7 0 4.766577 7.155735 3.504052 9 7 0 1.848252 7.740053 8.744650 10 7 0 -0.001270 9.105994 16.006756 11 6 0 5.297566 7.364734 1.487110 12 6 0 4.979087 5.927238 2.986221 13 6 0 4.373213 7.530767 4.848538 14 6 0 2.844648 7.330970 5.105022 15 6 0 1.972381 8.119930 4.073595 16 6 0 1.143827 7.428858 3.180125 17 6 0 0.402784 8.160782 2.267285 18 6 0 0.414224 9.551117 2.226245 19 6 0 1.252793 10.254750 3.091034 20 6 0 2.001406 9.512482 3.963475 21 6 0 2.493833 7.849619 6.455699 22 6 0 2.147238 7.134330 7.577167 23 6 0 1.711224 5.515329 9.332226 24 6 0 1.610744 6.873370 9.726521 25 6 0 1.265151 7.336218 11.082420 26 6 0 1.149681 6.437682 12.153633 27 6 0 0.824022 6.890210 13.423889 28 6 0 0.607267 8.258288 13.640719 29 6 0 0.720765 9.165832 12.575965 30 6 0 1.048004 8.704405 11.311094 31 6 0 0.270487 8.729251 14.948158 32 1 0 5.533811 7.813155 0.533953 33 1 0 4.878157 5.022345 3.563524 34 1 0 1.089862 6.349443 3.143279 35 1 0 -0.260906 10.051729 1.535815 36 1 0 2.515482 8.925026 6.585792 37 1 0 1.556048 4.638539 9.942838 38 1 0 1.319178 5.378247 12.012012 39 1 0 0.739268 6.190554 14.245244 40 1 0 0.552439 10.221852 12.744258 41 1 0 1.135435 9.401476 10.488670 42 1 0 4.650112 8.570169 4.995370 43 1 0 4.914515 6.906988 5.560283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115349 0.000000 3 F 5.695637 5.461826 0.000000 4 O 2.804017 4.975090 4.265442 0.000000 5 H 2.882643 4.427329 4.608361 0.965667 0.000000 6 N 6.834694 5.906180 5.712395 4.252920 4.810647 7 N 6.514494 5.524102 3.701175 4.030304 4.657840 8 N 5.290317 5.586838 3.777607 2.879828 3.641325 9 N 2.615182 7.688427 4.762615 4.219331 4.357488 10 N 9.348374 14.706820 11.633102 11.741000 11.752480 11 C 7.274555 5.697294 4.957787 4.643167 5.200393 12 C 5.555576 5.815354 5.064785 3.093853 3.782394 13 C 4.247967 5.889320 3.028468 2.361548 3.213460 14 C 3.351765 4.928091 2.867403 1.418336 1.973362 15 C 4.571215 3.634297 2.375592 2.478778 2.534360 16 C 5.075550 2.357906 3.646091 2.807620 2.468206 17 C 6.357773 1.370178 4.092268 4.192563 3.799819 18 C 7.111370 2.383646 3.635181 5.088402 4.828331 19 C 6.789396 3.654401 2.376775 4.935926 4.885634 20 C 5.598877 4.064515 1.400104 3.790313 3.901246 21 C 2.819973 5.839635 2.892222 2.403659 2.753491 22 C 1.786726 6.692475 4.195475 2.872271 3.071223 23 C 1.679125 8.440390 6.617267 4.433665 4.457396 24 C 2.574982 8.589341 6.078234 4.912510 4.980127 25 C 4.003212 9.828409 7.094086 6.376737 6.422030 26 C 4.674530 10.916591 8.441355 7.308494 7.329259 27 C 6.055900 12.103005 9.467510 8.654547 8.667496 28 C 6.773628 12.310554 9.340311 9.161390 9.184272 29 C 6.336715 11.362498 8.146302 8.444150 8.485333 30 C 5.033315 10.095156 6.935616 7.060958 7.115820 31 C 8.196683 13.626336 10.590375 10.587249 10.603148 32 H 8.322038 6.004122 5.536591 5.656470 6.151173 33 H 4.995473 6.206560 5.657405 2.814443 3.502618 34 H 4.784048 2.553171 4.551247 2.472338 1.945202 35 H 8.113022 2.589768 4.547710 6.129403 5.808219 36 H 3.766496 6.126552 2.222395 3.383658 3.708765 37 H 2.409579 9.212430 7.684269 5.206510 5.181723 38 H 4.374832 10.954768 8.813536 7.140015 7.151413 39 H 6.730471 12.962042 10.485137 9.425771 9.426605 40 H 7.175302 11.715264 8.291311 9.083124 9.129600 41 H 5.006674 9.420674 6.014211 6.653222 6.727213 42 H 4.915662 6.296537 2.380814 3.315327 4.087812 43 H 3.859159 6.773126 3.915202 2.529117 3.479634 6 7 8 9 10 6 N 0.000000 7 N 2.260248 0.000000 8 N 2.192930 1.362521 0.000000 9 N 8.029437 6.956865 6.026767 0.000000 10 N 15.562372 14.392755 13.522333 7.617395 0.000000 11 C 1.363494 1.320551 2.096111 8.044285 15.554092 12 C 1.322672 2.213252 1.350006 6.800583 14.298349 13 C 3.608188 2.452273 1.450182 4.647463 12.088146 14 C 4.399756 3.419456 2.507514 3.795661 11.406040 15 C 4.603183 3.368699 3.010246 4.688120 12.135401 16 C 4.644724 3.936968 3.647443 5.617562 12.986397 17 C 5.390751 4.576294 4.645686 6.650011 13.777872 18 C 6.065462 4.793647 5.129680 6.915634 13.793957 19 C 6.030762 4.335225 4.703313 6.216240 13.027209 20 C 5.317476 3.585888 3.662170 5.101431 12.215423 21 C 5.817025 4.641465 3.789336 2.380772 9.951216 22 C 6.760875 5.855533 4.842692 1.348818 8.919726 23 C 8.446789 7.964826 6.781868 2.305085 7.770127 24 C 8.872554 8.028430 6.982702 1.331022 6.857445 25 C 10.294804 9.344174 8.350103 2.443001 5.383774 26 C 11.251617 10.478851 9.402808 3.715554 4.826088 27 C 12.575597 11.711042 10.677893 4.864828 3.501715 28 C 13.019995 11.930513 11.012153 5.077412 2.585933 29 C 12.209829 10.953107 10.134530 4.240642 3.506457 30 C 10.844468 9.629476 8.784991 2.856047 4.828198 31 C 14.423617 13.285606 12.395901 6.476988 1.156035 32 H 2.155895 2.100567 3.137250 9.000235 16.483816 33 H 2.149464 3.240233 2.137134 6.588651 13.975658 34 H 4.477017 4.297911 3.781335 5.821023 13.200688 35 H 6.886211 5.674781 6.126689 7.858734 14.504136 36 H 6.329219 4.806484 4.206536 2.551475 9.753017 37 H 9.155619 8.856410 7.622450 3.337728 7.691196 38 H 11.068602 10.510446 9.350370 4.066166 5.621179 39 H 13.345468 12.593272 11.511907 5.821282 3.485845 40 H 12.731881 11.323173 10.608555 4.882143 3.492224 41 H 10.294557 8.923591 8.186173 2.511979 5.641692 42 H 4.211396 2.523460 2.058693 4.753589 11.965496 43 H 3.970508 3.247790 2.076499 4.498462 11.752845 11 12 13 14 15 11 C 0.000000 12 C 2.101227 0.000000 13 C 3.490157 2.531129 0.000000 14 C 4.371182 3.318978 1.562759 0.000000 15 C 4.279845 3.876927 2.590684 1.564336 0.000000 16 C 4.485974 4.123310 3.636334 2.570526 1.400847 17 C 5.020085 5.142775 4.777457 3.834585 2.393337 18 C 5.401261 5.877758 5.160604 4.373027 2.808710 19 C 5.223500 5.711709 4.499547 3.890840 2.457781 20 C 4.648642 4.761889 3.214965 2.602533 1.397201 21 C 5.725636 4.680740 2.493332 1.488757 2.453447 22 C 6.860499 5.527498 3.543663 2.576150 3.643762 23 C 8.822017 7.149852 5.590316 4.738191 5.874125 24 C 9.040021 7.594244 5.644300 4.805223 5.800023 25 C 10.408225 9.018147 6.968442 6.182566 7.087877 26 C 11.482121 9.948184 8.059182 7.304368 8.294204 27 C 12.756349 11.275495 9.302887 8.572090 9.500470 28 C 13.057855 11.750104 9.592398 8.872650 9.665017 29 C 12.130695 10.981120 8.702123 7.980763 8.657410 30 C 10.787221 9.616111 7.362001 6.605269 7.319663 31 C 14.433754 13.157133 10.966816 10.269801 11.023785 32 H 1.079538 3.142931 4.476871 5.325296 5.030602 33 H 3.158193 1.078099 2.863286 3.441093 4.277702 34 H 4.634488 3.915226 3.883790 2.809111 2.186081 35 H 6.174052 6.824414 6.229321 5.457677 3.893552 36 H 6.014238 5.292731 2.900548 2.200464 2.693376 37 H 9.640043 7.859547 6.500254 5.684553 6.836771 38 H 11.425728 9.755062 8.079346 7.338031 8.423893 39 H 13.598778 12.033745 10.163652 9.448642 10.426193 40 H 12.546024 11.543752 9.175110 8.483474 9.034086 41 H 10.124215 9.117606 6.767115 6.015984 6.595151 42 H 3.765655 3.336164 1.085629 2.192564 2.867512 43 H 4.116673 2.754973 1.090270 2.161336 3.512495 16 17 18 19 20 16 C 0.000000 17 C 1.384967 0.000000 18 C 2.438481 1.390988 0.000000 19 C 2.829395 2.405365 1.395047 0.000000 20 C 2.385491 2.694392 2.353425 1.368407 0.000000 21 C 3.567765 4.691708 5.010803 4.318079 3.036244 22 C 4.519686 5.682567 6.121810 5.537367 4.328469 23 C 6.467757 7.656620 8.274343 7.850143 6.699621 24 C 6.586492 7.665298 8.053330 7.455973 6.350608 25 C 7.903769 8.895515 9.168516 8.507657 7.480479 26 C 9.028085 10.063141 10.430120 9.834192 8.789683 27 C 10.262900 11.236619 11.516752 10.875286 9.887465 28 C 10.507135 11.375690 11.489077 10.756320 9.857266 29 C 9.564406 10.362438 10.361424 9.562045 8.714080 30 C 8.230969 9.083078 9.146205 8.367489 7.453151 31 C 11.871830 12.694298 12.749243 11.995143 11.147771 32 H 5.140221 5.427037 5.665204 5.552222 5.208379 33 H 4.459094 5.617738 6.498060 6.383147 5.347614 34 H 1.081391 2.126121 3.398258 3.909053 3.392410 35 H 3.399483 2.133358 1.087707 2.179727 3.361901 36 H 3.964660 4.867963 4.879849 3.946629 2.736042 37 H 7.327353 8.523516 9.218622 8.864593 7.726995 38 H 9.068516 10.175558 10.676751 10.167032 9.073935 39 H 11.141541 12.143579 12.484205 11.882668 10.878556 40 H 9.981142 10.678828 10.540284 9.678652 8.927758 41 H 7.570080 8.346692 8.295191 7.447607 6.583342 42 H 4.109956 5.064567 5.154906 4.243357 2.994729 43 H 4.489498 5.724645 6.193533 5.541923 4.221919 21 22 23 24 25 21 C 0.000000 22 C 1.374575 0.000000 23 C 3.786264 2.427242 0.000000 24 C 3.525788 2.230616 1.417688 0.000000 25 C 4.814538 3.620170 2.564722 1.473813 0.000000 26 C 6.022189 4.735449 3.020995 2.508641 1.402925 27 C 7.229412 5.999554 4.406714 3.780178 2.424045 28 C 7.439802 6.356214 5.225483 4.271524 2.797843 29 C 6.506446 5.581201 4.982874 3.763878 2.423741 30 C 5.137697 4.197101 3.811298 2.486009 1.404059 31 C 8.822634 7.771581 6.629006 5.701411 4.227746 32 H 6.656567 7.844524 9.864166 10.038772 11.389428 33 H 4.695014 5.294122 6.599273 7.216980 8.656882 34 H 3.897921 4.625306 6.275739 6.624567 8.002150 35 H 6.053357 7.127995 9.233214 8.982912 10.041938 36 H 1.083463 2.079668 4.451490 3.859018 4.930243 37 H 4.832248 3.489252 1.079670 2.245942 2.942913 38 H 6.193554 4.841215 2.711779 2.746612 2.168113 39 H 8.155244 6.880141 5.053551 4.652373 3.404785 40 H 6.995889 6.226958 5.927572 4.630235 3.405370 41 H 4.529719 3.826296 4.095246 2.682929 2.152825 42 H 2.702091 3.871911 6.064440 5.873727 7.073385 43 H 2.747731 3.431812 5.140558 5.317290 6.632955 26 27 28 29 30 26 C 0.000000 27 C 1.387221 0.000000 28 C 2.412518 1.402012 0.000000 29 C 2.793767 2.430657 1.403645 0.000000 30 C 2.420381 2.793810 2.412556 1.385604 0.000000 31 C 3.719360 2.451912 1.429903 2.453703 3.719327 32 H 12.495179 13.754431 14.009151 13.038604 11.707414 33 H 9.470728 10.823664 11.413224 10.755300 9.394278 34 H 9.010985 10.298254 10.680489 9.851083 8.500635 35 H 11.304387 12.349031 12.267798 11.119056 9.954125 36 H 6.249252 7.332194 7.338789 6.257888 4.952841 37 H 2.879178 4.209940 5.260903 5.303531 4.319896 38 H 1.082215 2.127112 3.384397 3.875815 3.410008 39 H 2.145774 1.082279 2.158333 3.411615 3.876081 40 H 3.876271 3.411084 2.159220 1.082513 2.145271 41 H 3.399468 3.875429 3.394298 2.141093 1.081634 42 H 8.248712 9.407505 9.549028 8.559205 7.271971 43 H 7.607003 8.863899 9.255909 8.479959 7.159081 31 32 33 34 35 31 C 0.000000 32 H 15.372415 0.000000 33 H 12.828938 4.170947 0.000000 34 H 12.070213 5.357212 4.035960 0.000000 35 H 13.487857 6.292352 7.471029 4.256223 0.000000 36 H 8.660687 6.853563 5.472408 4.529560 5.871973 37 H 6.590889 10.697098 7.202733 7.026986 10.162775 38 H 4.577110 12.467468 9.174418 8.924698 11.579672 39 H 2.675598 14.615745 11.514958 11.108636 13.320609 40 H 2.676664 13.405500 11.403182 10.366444 11.239203 41 H 4.592065 10.998403 9.007907 7.954354 9.084394 42 H 10.874945 4.610666 3.832655 4.586638 6.187216 43 H 10.631079 5.144770 2.745951 4.558589 7.271226 36 37 38 39 40 36 H 0.000000 37 H 5.528494 0.000000 38 H 6.592014 2.210148 0.000000 39 H 8.324631 4.646136 2.446112 0.000000 40 H 6.592571 6.326813 4.958284 4.305720 0.000000 41 H 4.167011 4.812527 4.305892 4.957703 2.469935 42 H 2.685519 7.036220 8.397426 10.320729 8.919879 43 H 3.298410 5.969251 7.542434 9.663049 9.034684 41 42 43 41 H 0.000000 42 H 6.574220 0.000000 43 H 6.692750 1.776291 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3070818 0.0580203 0.0547484 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 2788.5672211297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.000919 -0.000005 -0.000633 Rot= 1.000000 -0.000030 -0.000012 -0.000056 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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1788 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2508 1740. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -1755.13389072 A.U. after 15 cycles NFock= 15 Conv=0.72D-09 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000045839 0.000079046 0.000294244 2 9 -0.000019622 -0.000065955 0.000002828 3 9 0.000041549 -0.000040343 -0.000137007 4 8 -0.000064990 -0.000226212 0.000141700 5 1 0.000018887 -0.000000985 -0.000099066 6 7 0.000062233 -0.000156128 -0.000119131 7 7 -0.000001440 0.000064288 0.000014453 8 7 0.000017258 0.000030402 -0.000138468 9 7 0.000063478 -0.000044623 -0.000252754 10 7 -0.000049203 0.000207388 0.000054950 11 6 -0.000063583 0.000024838 0.000138980 12 6 -0.000023571 0.000067946 0.000001728 13 6 -0.000061751 0.000013312 0.000072253 14 6 -0.000112723 0.000128966 -0.000001548 15 6 -0.000012796 -0.000099660 0.000003693 16 6 0.000115220 0.000145440 0.000003410 17 6 -0.000086538 -0.000088986 -0.000195873 18 6 0.000037927 0.000057417 0.000092006 19 6 0.000061110 0.000138798 0.000092770 20 6 -0.000036514 0.000109030 -0.000019739 21 6 0.000076945 -0.000115630 -0.000055790 22 6 -0.000048060 0.000049272 -0.000042949 23 6 -0.000057169 0.000050975 -0.000157111 24 6 0.000027169 -0.000183640 0.000247776 25 6 -0.000022668 0.000084774 0.000036265 26 6 0.000014655 -0.000100083 -0.000045648 27 6 -0.000025873 -0.000031976 0.000186360 28 6 -0.000018291 0.000147167 -0.000083922 29 6 -0.000014702 0.000091291 0.000001354 30 6 0.000041891 -0.000040745 -0.000054814 31 6 0.000089249 -0.000420847 -0.000025626 32 1 -0.000014677 -0.000025591 0.000028342 33 1 0.000014084 0.000058609 -0.000001302 34 1 -0.000023250 0.000059144 0.000019139 35 1 -0.000009306 -0.000061569 0.000000898 36 1 0.000002855 -0.000019478 0.000001908 37 1 -0.000006836 0.000001289 -0.000030943 38 1 -0.000027885 0.000071075 0.000024554 39 1 0.000005057 0.000022591 -0.000038488 40 1 0.000016930 -0.000044339 -0.000017885 41 1 -0.000008483 0.000001223 0.000024927 42 1 0.000058623 0.000021584 0.000020877 43 1 -0.000001026 0.000040925 0.000012652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420847 RMS 0.000092056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397027 RMS 0.000067040 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.09D-05 DEPred=-1.66D-05 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 6.8727D-01 6.5939D-02 Trust test= 6.57D-01 RLast= 2.20D-02 DXMaxT set to 4.09D-01 ITU= 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00667 0.00843 0.01022 0.01085 Eigenvalues --- 0.01177 0.01444 0.01512 0.01610 0.01687 Eigenvalues --- 0.01726 0.01757 0.01775 0.01971 0.02049 Eigenvalues --- 0.02055 0.02108 0.02115 0.02121 0.02124 Eigenvalues --- 0.02156 0.02157 0.02160 0.02188 0.02192 Eigenvalues --- 0.02195 0.02231 0.02248 0.02284 0.02305 Eigenvalues --- 0.02396 0.02439 0.02480 0.02498 0.03205 Eigenvalues --- 0.04026 0.04697 0.05461 0.06607 0.07009 Eigenvalues --- 0.07637 0.08586 0.09452 0.12151 0.12860 Eigenvalues --- 0.15783 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16009 0.16035 0.16045 Eigenvalues --- 0.16123 0.17390 0.19893 0.21868 0.22042 Eigenvalues --- 0.22145 0.22638 0.22981 0.23602 0.23683 Eigenvalues --- 0.23772 0.24039 0.24436 0.24904 0.24988 Eigenvalues --- 0.24998 0.25010 0.25092 0.25297 0.25777 Eigenvalues --- 0.26053 0.26440 0.26996 0.27806 0.31549 Eigenvalues --- 0.33431 0.34303 0.34614 0.35123 0.35171 Eigenvalues --- 0.35326 0.35519 0.35542 0.35566 0.35690 Eigenvalues --- 0.35743 0.35874 0.36033 0.36119 0.36213 Eigenvalues --- 0.38499 0.40774 0.41003 0.41419 0.41619 Eigenvalues --- 0.42201 0.42901 0.43956 0.45166 0.45233 Eigenvalues --- 0.45521 0.46076 0.46445 0.46636 0.47655 Eigenvalues --- 0.48102 0.48676 0.49129 0.50669 0.51593 Eigenvalues --- 0.52749 0.53393 0.54168 0.54225 0.54970 Eigenvalues --- 0.59030 0.62583 1.30789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.26563872D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91201 0.08169 0.13722 -0.03936 -0.09156 Iteration 1 RMS(Cart)= 0.00402500 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000715 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 3.37642 -0.00002 0.00065 -0.00056 0.00009 3.37651 R2 3.17309 -0.00013 0.00080 -0.00112 -0.00032 3.17277 R3 2.58926 0.00005 -0.00050 0.00053 0.00003 2.58929 R4 2.64581 -0.00008 0.00007 0.00011 0.00018 2.64599 R5 1.82485 -0.00001 0.00001 -0.00005 -0.00003 1.82481 R6 2.68027 0.00023 0.00029 0.00017 0.00045 2.68072 R7 2.57663 0.00005 -0.00007 0.00015 0.00008 2.57671 R8 2.49949 0.00001 -0.00001 -0.00012 -0.00014 2.49935 R9 2.57479 -0.00006 0.00032 -0.00049 -0.00018 2.57462 R10 2.49548 -0.00001 -0.00002 -0.00000 -0.00002 2.49546 R11 2.55114 -0.00003 0.00013 -0.00009 0.00004 2.55118 R12 2.74045 0.00005 -0.00025 0.00023 -0.00002 2.74043 R13 2.54890 -0.00005 -0.00007 0.00005 -0.00001 2.54888 R14 2.51527 0.00024 -0.00010 0.00028 0.00017 2.51544 R15 2.18459 0.00013 -0.00008 0.00014 0.00006 2.18465 R16 2.04003 -0.00004 0.00015 -0.00026 -0.00011 2.03992 R17 2.03731 -0.00005 0.00011 -0.00021 -0.00010 2.03721 R18 2.95319 0.00001 -0.00023 0.00028 0.00006 2.95324 R19 2.05154 0.00004 0.00010 -0.00007 0.00003 2.05157 R20 2.06031 -0.00002 0.00012 -0.00015 -0.00003 2.06028 R21 2.95617 0.00012 -0.00108 0.00114 0.00006 2.95622 R22 2.81334 -0.00002 0.00020 -0.00004 0.00016 2.81350 R23 2.64722 -0.00007 0.00014 -0.00026 -0.00012 2.64710 R24 2.64033 0.00012 -0.00052 0.00070 0.00018 2.64050 R25 2.61721 0.00001 0.00019 -0.00018 0.00001 2.61722 R26 2.04353 -0.00006 0.00012 -0.00021 -0.00010 2.04344 R27 2.62859 0.00007 0.00000 0.00009 0.00009 2.62868 R28 2.63626 0.00010 -0.00052 0.00067 0.00015 2.63640 R29 2.05547 -0.00002 0.00004 -0.00011 -0.00007 2.05540 R30 2.58591 -0.00001 -0.00039 0.00024 -0.00015 2.58576 R31 2.59757 0.00011 -0.00005 0.00009 0.00005 2.59762 R32 2.04745 -0.00002 0.00009 -0.00010 -0.00001 2.04743 R33 2.67904 -0.00008 -0.00020 0.00016 -0.00004 2.67900 R34 2.04028 -0.00002 0.00005 -0.00008 -0.00004 2.04024 R35 2.78510 0.00006 -0.00006 0.00021 0.00015 2.78525 R36 2.65114 0.00006 -0.00009 0.00017 0.00008 2.65122 R37 2.65329 -0.00003 0.00002 -0.00002 0.00000 2.65329 R38 2.62147 0.00005 -0.00004 0.00010 0.00006 2.62152 R39 2.04509 -0.00008 0.00019 -0.00034 -0.00015 2.04494 R40 2.64942 -0.00003 0.00001 -0.00003 -0.00003 2.64939 R41 2.04521 -0.00005 0.00013 -0.00021 -0.00008 2.04513 R42 2.65251 0.00005 -0.00006 0.00013 0.00007 2.65258 R43 2.70213 -0.00005 0.00008 -0.00017 -0.00010 2.70203 R44 2.61841 0.00001 0.00002 -0.00004 -0.00002 2.61839 R45 2.04565 -0.00005 0.00013 -0.00021 -0.00008 2.04557 R46 2.04399 -0.00002 0.00008 -0.00012 -0.00004 2.04395 A1 1.55074 0.00014 -0.00027 0.00058 0.00030 1.55104 A2 1.92495 0.00001 -0.00016 0.00021 0.00004 1.92499 A3 1.79632 -0.00014 0.00092 -0.00153 -0.00061 1.79571 A4 1.79309 -0.00008 0.00096 -0.00149 -0.00053 1.79256 A5 1.90868 0.00004 -0.00053 0.00072 0.00019 1.90887 A6 2.11741 -0.00001 0.00006 -0.00019 -0.00012 2.11729 A7 2.25706 -0.00003 0.00047 -0.00053 -0.00007 2.25700 A8 1.96671 0.00013 -0.00008 0.00054 0.00046 1.96716 A9 2.00219 0.00012 -0.00111 0.00181 0.00070 2.00288 A10 2.15488 -0.00007 0.00056 -0.00093 -0.00037 2.15451 A11 2.12609 -0.00005 0.00055 -0.00088 -0.00032 2.12577 A12 1.92449 0.00007 -0.00023 0.00049 0.00026 1.92475 A13 2.21310 -0.00000 0.00010 -0.00016 -0.00006 2.21304 A14 2.14559 -0.00006 0.00014 -0.00033 -0.00020 2.14539 A15 1.96537 -0.00003 0.00023 -0.00034 -0.00011 1.96526 A16 1.87948 -0.00002 -0.00030 0.00017 -0.00012 1.87936 A17 1.89928 0.00004 0.00055 -0.00033 0.00022 1.89950 A18 1.92803 0.00002 -0.00054 0.00062 0.00008 1.92811 A19 1.88108 0.00002 -0.00005 0.00020 0.00014 1.88123 A20 1.91011 -0.00003 0.00013 -0.00035 -0.00022 1.90990 A21 1.82692 0.00012 0.00050 -0.00025 0.00025 1.82717 A22 1.96041 0.00001 0.00012 0.00054 0.00066 1.96107 A23 1.94648 -0.00005 0.00007 -0.00018 -0.00011 1.94637 A24 1.95272 -0.00014 -0.00049 0.00018 -0.00031 1.95241 A25 1.91224 -0.00009 0.00027 -0.00096 -0.00069 1.91155 A26 1.86616 0.00014 -0.00045 0.00061 0.00016 1.86632 A27 2.09616 -0.00000 0.00117 -0.00079 0.00038 2.09654 A28 2.14486 0.00006 -0.00154 0.00146 -0.00008 2.14477 A29 2.04171 -0.00006 0.00034 -0.00065 -0.00031 2.04140 A30 2.06706 0.00012 -0.00007 0.00036 0.00028 2.06734 A31 2.14560 -0.00006 0.00029 -0.00025 0.00004 2.14564 A32 2.06957 -0.00006 -0.00026 -0.00003 -0.00030 2.06928 A33 2.05425 -0.00002 0.00015 -0.00025 -0.00010 2.05415 A34 2.08341 0.00013 -0.00022 0.00057 0.00034 2.08376 A35 2.14513 -0.00011 0.00008 -0.00035 -0.00027 2.14486 A36 2.08380 0.00007 -0.00084 0.00107 0.00023 2.08403 A37 2.06423 -0.00010 0.00065 -0.00099 -0.00034 2.06389 A38 2.13465 0.00003 0.00018 -0.00006 0.00012 2.13477 A39 2.03810 -0.00007 0.00141 -0.00174 -0.00033 2.03776 A40 2.02910 -0.00002 -0.00032 0.00006 -0.00026 2.02884 A41 2.06461 -0.00003 0.00134 -0.00148 -0.00014 2.06447 A42 2.18893 0.00005 -0.00094 0.00130 0.00036 2.18929 A43 2.23741 0.00023 -0.00034 0.00101 0.00067 2.23808 A44 2.03758 -0.00011 0.00004 -0.00049 -0.00045 2.03712 A45 2.00819 -0.00012 0.00030 -0.00052 -0.00022 2.00797 A46 1.95967 -0.00016 0.00012 -0.00062 -0.00050 1.95918 A47 2.19490 0.00021 -0.00028 0.00079 0.00051 2.19541 A48 2.12749 -0.00005 0.00017 -0.00021 -0.00004 2.12746 A49 1.95879 0.00001 -0.00007 0.00012 0.00003 1.95883 A50 2.09695 -0.00003 0.00022 -0.00023 -0.00001 2.09694 A51 2.22741 0.00002 -0.00013 0.00012 -0.00001 2.22740 A52 1.98879 -0.00011 0.00032 -0.00060 -0.00028 1.98851 A53 2.11299 0.00005 -0.00030 0.00049 0.00019 2.11318 A54 2.18136 0.00006 -0.00002 0.00011 0.00008 2.18144 A55 2.11838 0.00000 0.00023 -0.00020 0.00004 2.11842 A56 2.08533 -0.00001 -0.00005 0.00000 -0.00005 2.08528 A57 2.07947 0.00001 -0.00018 0.00020 0.00001 2.07949 A58 2.10548 0.00001 0.00009 -0.00006 0.00002 2.10550 A59 2.11085 0.00001 -0.00010 0.00018 0.00008 2.11093 A60 2.06683 -0.00002 0.00001 -0.00012 -0.00010 2.06673 A61 2.09004 -0.00005 0.00018 -0.00029 -0.00011 2.08994 A62 2.09720 0.00002 0.00002 -0.00000 0.00002 2.09722 A63 2.09594 0.00003 -0.00021 0.00029 0.00009 2.09603 A64 2.09566 0.00005 -0.00031 0.00044 0.00013 2.09579 A65 2.09349 -0.00010 0.00012 -0.00025 -0.00013 2.09336 A66 2.09403 0.00005 0.00019 -0.00019 0.00000 2.09404 A67 2.09007 -0.00001 0.00019 -0.00026 -0.00006 2.09001 A68 2.09467 0.00002 -0.00022 0.00031 0.00009 2.09475 A69 2.09845 -0.00001 0.00003 -0.00005 -0.00002 2.09843 A70 2.10564 -0.00001 0.00004 -0.00003 0.00001 2.10565 A71 2.08479 0.00002 -0.00025 0.00032 0.00007 2.08486 A72 2.09275 -0.00002 0.00021 -0.00029 -0.00008 2.09267 A73 3.13785 0.00040 0.00053 0.00405 0.00458 3.14243 A74 3.14195 -0.00002 -0.00008 -0.00102 -0.00110 3.14085 D1 -0.00943 0.00006 -0.00031 0.00176 0.00145 -0.00798 D2 3.08186 0.00003 0.00003 0.00088 0.00091 3.08276 D3 0.00428 -0.00006 0.00045 -0.00212 -0.00167 0.00261 D4 3.13859 -0.00002 -0.00006 -0.00044 -0.00050 3.13809 D5 -2.82420 0.00006 0.00193 0.00155 0.00348 -2.82072 D6 -0.70185 -0.00002 0.00172 0.00190 0.00363 -0.69822 D7 1.39280 0.00013 0.00128 0.00293 0.00421 1.39701 D8 0.00184 0.00002 -0.00011 0.00031 0.00020 0.00204 D9 3.13588 0.00001 -0.00016 0.00040 0.00024 3.13612 D10 -0.00211 -0.00001 0.00002 -0.00020 -0.00018 -0.00228 D11 -3.14128 0.00001 -0.00046 0.00069 0.00023 -3.14105 D12 -0.00057 0.00001 -0.00012 0.00014 0.00002 -0.00055 D13 -3.13495 0.00001 0.00021 -0.00007 0.00014 -3.13480 D14 -0.00080 -0.00002 0.00015 -0.00029 -0.00014 -0.00094 D15 -3.13498 -0.00001 0.00020 -0.00037 -0.00018 -3.13516 D16 0.00178 0.00000 0.00006 0.00004 0.00011 0.00189 D17 3.14107 -0.00001 0.00052 -0.00081 -0.00029 3.14078 D18 3.13540 -0.00000 -0.00031 0.00028 -0.00003 3.13537 D19 -0.00850 -0.00001 0.00015 -0.00057 -0.00042 -0.00892 D20 1.76359 -0.00003 -0.00132 -0.00025 -0.00157 1.76202 D21 -0.36624 -0.00003 -0.00059 -0.00093 -0.00152 -0.36776 D22 -2.43516 0.00000 -0.00088 -0.00044 -0.00131 -2.43647 D23 -1.36920 -0.00003 -0.00091 -0.00051 -0.00142 -1.37062 D24 2.78416 -0.00002 -0.00017 -0.00119 -0.00137 2.78279 D25 0.71524 0.00000 -0.00046 -0.00070 -0.00116 0.71408 D26 0.01224 -0.00004 0.00007 -0.00087 -0.00080 0.01144 D27 -3.08127 -0.00001 -0.00023 -0.00007 -0.00030 -3.08157 D28 -0.00912 -0.00001 0.00028 -0.00076 -0.00048 -0.00960 D29 -3.14098 0.00000 0.00002 0.00009 0.00011 -3.14087 D30 1.14138 0.00006 0.00203 0.00189 0.00391 1.14529 D31 -0.98602 0.00004 0.00184 0.00129 0.00313 -0.98289 D32 -3.05251 0.00001 0.00253 0.00105 0.00358 -3.04893 D33 -3.03966 0.00002 0.00143 0.00232 0.00374 -3.03592 D34 1.11612 0.00001 0.00124 0.00172 0.00296 1.11908 D35 -0.95037 -0.00002 0.00193 0.00148 0.00340 -0.94696 D36 -0.95359 0.00001 0.00124 0.00237 0.00361 -0.94998 D37 -3.08100 -0.00000 0.00105 0.00178 0.00283 -3.07817 D38 1.13570 -0.00003 0.00174 0.00154 0.00327 1.13897 D39 -0.02692 0.00003 -0.00001 0.00116 0.00115 -0.02577 D40 -3.13491 0.00006 0.00109 0.00057 0.00166 -3.13326 D41 2.02191 0.00009 0.00037 0.00132 0.00170 2.02360 D42 -1.08608 0.00013 0.00147 0.00073 0.00220 -1.08388 D43 -2.16759 -0.00001 0.00013 0.00064 0.00077 -2.16682 D44 1.00760 0.00002 0.00123 0.00005 0.00128 1.00888 D45 0.11351 0.00002 0.00078 -0.00024 0.00054 0.11405 D46 -3.03399 0.00000 0.00124 -0.00118 0.00006 -3.03394 D47 -1.90086 -0.00004 -0.00003 0.00075 0.00072 -1.90014 D48 1.23482 -0.00006 0.00043 -0.00019 0.00024 1.23506 D49 2.26284 0.00009 0.00067 0.00072 0.00139 2.26424 D50 -0.88466 0.00008 0.00113 -0.00022 0.00091 -0.88375 D51 -3.12370 -0.00000 0.00046 -0.00055 -0.00008 -3.12378 D52 -0.02965 0.00002 -0.00095 0.00146 0.00052 -0.02914 D53 -0.01376 -0.00003 -0.00060 0.00005 -0.00055 -0.01432 D54 3.08028 -0.00000 -0.00201 0.00206 0.00004 3.08032 D55 0.04810 0.00009 -0.00242 0.00405 0.00163 0.04973 D56 -3.12986 0.00001 -0.00026 0.00038 0.00012 -3.12974 D57 -3.06087 0.00012 -0.00137 0.00348 0.00211 -3.05876 D58 0.04435 0.00004 0.00079 -0.00019 0.00060 0.04495 D59 3.13672 0.00002 0.00004 0.00075 0.00079 3.13751 D60 -0.03535 -0.00000 0.00022 -0.00024 -0.00002 -0.03537 D61 0.04057 -0.00000 0.00137 -0.00116 0.00021 0.04079 D62 -3.13150 -0.00003 0.00155 -0.00215 -0.00060 -3.13210 D63 -3.11550 0.00001 0.00018 -0.00037 -0.00019 -3.11570 D64 0.05944 -0.00002 0.00037 -0.00097 -0.00060 0.05884 D65 0.05706 0.00004 -0.00001 0.00066 0.00064 0.05770 D66 -3.05118 0.00001 0.00018 0.00006 0.00024 -3.05094 D67 -0.02690 -0.00003 0.00016 -0.00077 -0.00062 -0.02751 D68 3.07994 -0.00001 -0.00004 -0.00017 -0.00021 3.07974 D69 3.08099 -0.00009 0.00160 -0.00315 -0.00155 3.07944 D70 -0.02357 -0.00001 -0.00056 0.00055 -0.00001 -0.02358 D71 0.05765 0.00002 -0.00019 0.00020 0.00001 0.05765 D72 -3.13878 -0.00002 0.00017 -0.00077 -0.00060 -3.13938 D73 -3.07812 0.00003 -0.00064 0.00112 0.00048 -3.07764 D74 0.00864 -0.00000 -0.00028 0.00016 -0.00012 0.00852 D75 0.00169 0.00006 -0.00052 0.00215 0.00163 0.00332 D76 3.13311 0.00004 -0.00026 0.00127 0.00101 3.13412 D77 -3.13196 0.00001 0.00003 0.00032 0.00035 -3.13160 D78 -0.00054 -0.00001 0.00030 -0.00056 -0.00027 -0.00080 D79 -3.02462 -0.00003 -0.00024 -0.00178 -0.00203 -3.02664 D80 0.11544 -0.00003 -0.00014 -0.00200 -0.00214 0.11330 D81 0.12783 -0.00001 -0.00053 -0.00083 -0.00136 0.12647 D82 -3.01529 -0.00001 -0.00043 -0.00105 -0.00148 -3.01677 D83 3.14122 -0.00001 0.00027 -0.00042 -0.00015 3.14107 D84 0.00773 -0.00001 0.00034 -0.00059 -0.00025 0.00748 D85 0.00115 -0.00000 0.00017 -0.00020 -0.00004 0.00112 D86 -3.13234 -0.00000 0.00024 -0.00038 -0.00014 -3.13247 D87 3.14062 0.00000 -0.00023 0.00035 0.00011 3.14073 D88 0.00184 0.00000 -0.00032 0.00045 0.00013 0.00197 D89 -0.00247 0.00000 -0.00014 0.00014 0.00000 -0.00247 D90 -3.14125 0.00000 -0.00022 0.00024 0.00002 -3.14123 D91 0.00054 0.00000 -0.00007 0.00013 0.00006 0.00060 D92 -3.13905 0.00000 -0.00002 0.00001 -0.00001 -3.13906 D93 3.13423 0.00000 -0.00015 0.00030 0.00015 3.13439 D94 -0.00536 0.00000 -0.00009 0.00018 0.00009 -0.00527 D95 -0.00095 -0.00000 -0.00005 0.00001 -0.00004 -0.00099 D96 3.14086 0.00000 -0.00004 0.00005 0.00001 3.14086 D97 3.13864 0.00000 -0.00011 0.00013 0.00003 3.13866 D98 -0.00274 0.00000 -0.00010 0.00017 0.00007 -0.00266 D99 -0.00035 -0.00000 0.00008 -0.00008 0.00001 -0.00034 D100 3.14075 0.00000 0.00009 -0.00001 0.00008 3.14083 D101 3.14103 -0.00000 0.00007 -0.00012 -0.00004 3.14098 D102 -0.00106 0.00000 0.00008 -0.00005 0.00004 -0.00103 D103 0.00208 0.00000 0.00001 -0.00000 0.00001 0.00209 D104 3.14084 -0.00000 0.00010 -0.00010 -0.00000 3.14084 D105 -3.13902 -0.00000 0.00000 -0.00007 -0.00007 -3.13909 D106 -0.00025 -0.00000 0.00009 -0.00017 -0.00008 -0.00034 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.023627 0.001800 NO RMS Displacement 0.004026 0.001200 NO Predicted change in Energy=-3.572850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111267 5.349847 7.712204 2 9 0 -0.399081 7.468684 1.396559 3 9 0 2.912740 10.176702 4.792061 4 8 0 2.645373 5.925566 5.017956 5 1 0 1.710921 5.727686 4.876110 6 7 0 5.319540 6.028334 1.707599 7 7 0 4.968785 8.100327 2.541225 8 7 0 4.766133 7.157957 3.504075 9 7 0 1.847793 7.737552 8.744960 10 7 0 -0.000897 9.114486 16.004623 11 6 0 5.296333 7.373904 1.488206 12 6 0 4.979978 5.931385 2.982184 13 6 0 4.372452 7.528033 4.849832 14 6 0 2.843727 7.327508 5.104977 15 6 0 1.972379 8.117045 4.073172 16 6 0 1.143204 7.427026 3.179559 17 6 0 0.402992 8.159542 2.266513 18 6 0 0.416001 9.549916 2.225588 19 6 0 1.255731 10.252831 3.089958 20 6 0 2.003261 9.509598 3.962379 21 6 0 2.492508 7.845953 6.455720 22 6 0 2.146422 7.131203 7.577720 23 6 0 1.709835 5.513495 9.334229 24 6 0 1.610289 6.871798 9.727775 25 6 0 1.264949 7.335766 11.083440 26 6 0 1.147181 6.437801 12.154937 27 6 0 0.821979 6.891407 13.424956 28 6 0 0.607966 8.260007 13.641125 29 6 0 0.723746 9.167027 12.576120 30 6 0 1.050542 8.704481 11.311555 31 6 0 0.271696 8.732027 14.948257 32 1 0 5.531693 7.825658 0.536469 33 1 0 4.880421 5.024668 3.556759 34 1 0 1.087579 6.347738 3.142961 35 1 0 -0.258722 10.051006 1.535165 36 1 0 2.513871 8.921405 6.585427 37 1 0 1.554237 4.637171 9.945366 38 1 0 1.314393 5.378017 12.013804 39 1 0 0.735436 6.192226 14.246472 40 1 0 0.557611 10.223422 12.743953 41 1 0 1.139716 9.401129 10.488988 42 1 0 4.649504 8.566866 5.000487 43 1 0 4.913514 6.901801 5.559576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.118897 0.000000 3 F 5.698081 5.461772 0.000000 4 O 2.806367 4.976387 4.265522 0.000000 5 H 2.889026 4.426111 4.609249 0.965649 0.000000 6 N 6.841685 5.905420 5.702240 4.256782 4.811651 7 N 6.516869 5.524782 3.688484 4.032620 4.657767 8 N 5.293952 5.587272 3.769190 2.882402 3.641768 9 N 2.614793 7.688936 4.765394 4.220188 4.361914 10 N 9.348687 14.705875 11.633535 11.742181 11.757743 11 C 7.278709 5.696940 4.944961 4.645902 5.200299 12 C 5.562444 5.814789 5.056861 3.097544 3.783541 13 C 4.248604 5.890343 3.024821 2.361984 3.213361 14 C 3.353397 4.928296 2.867157 1.418576 1.973591 15 C 4.573755 3.634343 2.375557 2.479540 2.534187 16 C 5.079045 2.357852 3.645839 2.809021 2.467457 17 C 6.361458 1.370192 4.092208 4.193967 3.799290 18 C 7.114596 2.383940 3.635018 5.089532 4.828201 19 C 6.792374 3.654788 2.376684 4.936953 4.886151 20 C 5.601463 4.064481 1.400197 3.791021 3.901695 21 C 2.820398 5.839412 2.894261 2.403835 2.755558 22 C 1.786771 6.693297 4.197881 2.873135 3.075421 23 C 1.678955 8.442565 6.619953 4.435679 4.463261 24 C 2.574848 8.590868 6.081122 4.914179 4.985757 25 C 4.003169 9.829666 7.097013 6.378428 6.427734 26 C 4.674503 10.917708 8.444437 7.310503 7.335079 27 C 6.055923 12.103990 9.470551 8.656516 8.673364 28 C 6.773555 12.311366 9.342999 9.162952 9.189921 29 C 6.336699 11.363436 8.148786 8.445446 8.490803 30 C 5.033293 10.096324 6.938229 7.062241 7.121261 31 C 8.196561 13.626976 10.592946 10.588741 10.608750 32 H 8.325871 6.003437 5.522353 5.659056 6.150794 33 H 5.004166 6.205870 5.651654 2.818182 3.504376 34 H 4.787663 2.552763 4.551013 2.473977 1.943406 35 H 8.116254 2.589845 4.547675 6.130487 5.807970 36 H 3.766662 6.125360 2.225091 3.383683 3.710301 37 H 2.409398 9.214935 7.686904 5.208638 5.187594 38 H 4.374878 10.955947 8.816783 7.142353 7.157246 39 H 6.730466 12.962899 10.488212 9.427857 9.432447 40 H 7.175241 11.716108 8.293456 9.084127 9.134808 41 H 5.006728 9.422022 6.016652 6.654227 6.732373 42 H 4.913784 6.299406 2.377260 3.315616 4.087992 43 H 3.859399 6.773163 3.913714 2.528013 3.478832 6 7 8 9 10 6 N 0.000000 7 N 2.260778 0.000000 8 N 2.193088 1.362428 0.000000 9 N 8.031121 6.954029 6.026567 0.000000 10 N 15.563942 14.387124 13.520957 7.616844 0.000000 11 C 1.363536 1.320540 2.095584 8.042707 15.550454 12 C 1.322600 2.213342 1.350029 6.803117 14.301229 13 C 3.608282 2.452101 1.450173 4.646486 12.086041 14 C 4.399964 3.418471 2.507445 3.795984 11.405589 15 C 4.600233 3.365352 3.008120 4.688831 12.134588 16 C 4.643790 3.936480 3.647372 5.618413 12.986098 17 C 5.387659 4.574432 4.644537 6.651000 13.777181 18 C 6.059253 4.788400 5.126368 6.916423 13.792216 19 C 6.022610 4.326794 4.698154 6.217412 13.025495 20 C 5.310455 3.577716 3.657009 5.102686 12.214271 21 C 5.817259 4.638957 3.788788 2.380762 9.950266 22 C 6.763380 5.854162 4.843364 1.348810 8.919478 23 C 8.453432 7.966013 6.784977 2.304930 7.770965 24 C 8.876554 8.027159 6.983959 1.331114 6.857433 25 C 10.298325 9.341970 8.350849 2.443283 5.383702 26 C 11.257136 10.478173 9.404937 3.715932 4.827299 27 C 12.580518 11.709531 10.679480 4.865247 3.503411 28 C 13.022609 11.926861 11.012023 5.077653 2.585918 29 C 12.210547 10.947937 10.133077 4.240833 3.504640 30 C 10.845372 9.624777 8.783741 2.856216 4.826853 31 C 14.425869 13.281420 12.395441 6.477187 1.156067 32 H 2.155673 2.100323 3.136653 8.997678 16.478302 33 H 2.149318 3.240184 2.136997 6.593482 13.982245 34 H 4.480154 4.300862 3.783995 5.821676 13.200835 35 H 6.879581 5.669580 6.123358 7.859429 14.502026 36 H 6.327309 4.801701 4.204421 2.551225 9.751031 37 H 9.163714 8.858549 7.626327 3.337591 7.692814 38 H 11.076190 10.511675 9.354046 4.066603 5.622973 39 H 13.351562 12.592653 11.514263 5.821684 3.488966 40 H 12.730901 11.316433 10.605851 4.882219 3.489074 41 H 10.293661 8.917443 8.183625 2.512069 5.639627 42 H 4.211437 2.523404 2.058610 4.749571 11.958977 43 H 3.970583 3.248071 2.076637 4.499311 11.753571 11 12 13 14 15 11 C 0.000000 12 C 2.100693 0.000000 13 C 3.489675 2.531102 0.000000 14 C 4.370178 3.319484 1.562789 0.000000 15 C 4.275860 3.874664 2.590461 1.564365 0.000000 16 C 4.484637 4.122709 3.637040 2.570782 1.400786 17 C 5.016749 5.140590 4.777965 3.834886 2.393491 18 C 5.394107 5.873337 5.160249 4.373081 2.808736 19 C 5.213472 5.705832 4.498402 3.890957 2.458022 20 C 4.639724 4.756599 3.213602 2.602582 1.397295 21 C 5.723675 4.681723 2.492818 1.488841 2.453683 22 C 6.860249 5.530601 3.543171 2.576669 3.644726 23 C 8.825200 7.156601 5.590860 4.739507 5.875893 24 C 9.040438 7.598827 5.643981 4.806173 5.801404 25 C 10.407787 9.022421 6.967885 6.183416 7.089056 26 C 11.483505 9.954204 8.059500 7.305599 8.295525 27 C 12.756906 11.281050 9.302899 8.573197 9.501657 28 C 13.056010 11.753722 9.591349 8.873218 9.665805 29 C 12.127063 10.983100 8.700281 7.980985 8.658040 30 C 10.784033 9.618157 7.360231 6.605542 7.320454 31 C 14.431369 13.160486 10.965582 10.270256 11.024427 32 H 1.079481 3.142321 4.476329 5.323963 5.026121 33 H 3.157658 1.078046 2.863023 3.442117 4.276235 34 H 4.637331 3.917904 3.885473 2.809540 2.186004 35 H 6.166662 6.819760 6.228980 5.457674 3.893520 36 H 6.009867 5.291999 2.899672 2.200237 2.692885 37 H 9.644508 7.867439 6.501069 5.685953 6.838642 38 H 11.429244 9.762831 8.080643 7.339704 8.425488 39 H 13.600422 12.040280 10.164109 9.449904 10.427415 40 H 12.540617 11.544308 9.172529 8.483313 9.034425 41 H 10.119346 9.118050 6.764551 6.015906 6.595823 42 H 3.765323 3.335943 1.085646 2.192660 2.868667 43 H 4.116489 2.754827 1.090253 2.161459 3.512334 16 17 18 19 20 16 C 0.000000 17 C 1.384972 0.000000 18 C 2.438349 1.391036 0.000000 19 C 2.829463 2.405635 1.395125 0.000000 20 C 2.385290 2.694341 2.353182 1.368325 0.000000 21 C 3.567822 4.691894 5.010927 4.318683 3.037075 22 C 4.520816 5.683832 6.122896 5.538763 4.329890 23 C 6.470134 7.659113 8.276441 7.852288 6.701620 24 C 6.588291 7.667222 8.054903 7.457728 6.352339 25 C 7.905346 8.897179 9.169772 8.509119 7.481990 26 C 9.029728 10.064747 10.431292 9.835653 8.791292 27 C 10.264416 11.238086 11.517741 10.876557 9.888920 28 C 10.508316 11.376903 11.489787 10.757233 9.858319 29 C 9.565506 10.363682 10.362183 9.562910 8.714990 30 C 8.232244 9.084551 9.147252 8.368641 7.454280 31 C 11.872860 12.695338 12.749748 11.995850 11.148652 32 H 5.138450 5.422923 5.656544 5.540336 5.198302 33 H 4.458744 5.616008 6.494685 6.378868 5.343891 34 H 1.081340 2.125901 3.398019 3.909071 3.392238 35 H 3.399221 2.133160 1.087671 2.179836 3.361705 36 H 3.963815 4.867161 4.878963 3.946379 2.736252 37 H 7.329965 8.526269 9.220934 8.866868 7.729056 38 H 9.070371 10.177290 10.678063 10.168691 9.075789 39 H 11.143050 12.144969 12.485103 11.883897 10.880024 40 H 9.982003 10.679900 10.540858 9.679249 8.928354 41 H 7.571317 8.348257 8.296366 7.448791 6.584383 42 H 4.112074 5.066891 5.156453 4.243853 2.994831 43 H 4.489497 5.724595 6.193191 5.541461 4.221518 21 22 23 24 25 21 C 0.000000 22 C 1.374601 0.000000 23 C 3.786655 2.427532 0.000000 24 C 3.526136 2.231024 1.417666 0.000000 25 C 4.814872 3.620624 2.564827 1.473891 0.000000 26 C 6.022779 4.736054 3.021144 2.508772 1.402967 27 C 7.229944 6.000153 4.406924 3.780340 2.424124 28 C 7.439959 6.356566 5.225591 4.271543 2.797785 29 C 6.506385 5.581451 4.983024 3.763921 2.423738 30 C 5.137652 4.197343 3.811414 2.486042 1.404061 31 C 8.822716 7.771876 6.629065 5.701378 4.227635 32 H 6.653915 7.843567 9.866776 10.038295 11.387875 33 H 4.697420 5.299090 6.608383 7.224063 8.663933 34 H 3.897801 4.626236 6.278134 6.626285 8.003679 35 H 6.053379 7.128986 9.235239 8.984400 10.043091 36 H 1.083456 2.079540 4.451544 3.858977 4.930130 37 H 4.832625 3.489502 1.079649 2.245895 2.943011 38 H 6.194430 4.841980 2.711983 2.746791 2.168133 39 H 8.155853 6.880757 5.053737 4.652505 3.404826 40 H 6.995574 6.227047 5.927669 4.630210 3.405317 41 H 4.529444 3.826422 4.095388 2.682983 2.152854 42 H 2.700009 3.868937 6.061852 5.870037 7.069168 43 H 2.748776 3.432540 5.141883 5.318466 6.634262 26 27 28 29 30 26 C 0.000000 27 C 1.387251 0.000000 28 C 2.412456 1.401998 0.000000 29 C 2.793809 2.430765 1.403683 0.000000 30 C 2.420428 2.793912 2.412535 1.385593 0.000000 31 C 3.719218 2.451762 1.429851 2.453692 3.719268 32 H 12.495555 13.753812 14.005847 13.033373 11.702800 33 H 9.479593 10.832220 11.419970 10.760388 9.399248 34 H 9.012623 10.299784 10.681679 9.852170 8.501856 35 H 11.305370 12.349823 12.268378 11.119773 9.955155 36 H 6.249446 7.332296 7.338447 6.257259 4.952240 37 H 2.879264 4.210146 5.261084 5.303788 4.320091 38 H 1.082136 2.127010 3.384240 3.875778 3.410004 39 H 2.145777 1.082234 2.158336 3.411694 3.876139 40 H 3.876269 3.411156 2.159271 1.082469 2.145210 41 H 3.399523 3.875510 3.394243 2.141017 1.081613 42 H 8.245322 9.403659 9.544046 8.553478 7.266433 43 H 7.609162 8.865945 9.257100 8.480407 7.159433 31 32 33 34 35 31 C 0.000000 32 H 15.368432 0.000000 33 H 12.835539 4.170354 0.000000 34 H 12.071268 5.359869 4.038242 0.000000 35 H 13.488220 6.283190 7.467377 4.255788 0.000000 36 H 8.660262 6.848197 5.473385 4.528647 5.870981 37 H 6.591029 10.701119 7.213041 7.029689 10.165034 38 H 4.576856 12.470196 9.184934 8.926571 11.580734 39 H 2.675471 14.616305 11.524498 11.110183 13.321257 40 H 2.676744 13.398263 11.406939 10.367297 11.239799 41 H 4.591975 10.992006 9.011219 7.955503 9.085644 42 H 10.869710 4.610326 3.832079 4.589362 6.188847 43 H 10.632193 5.144634 2.745176 4.559035 7.270861 36 37 38 39 40 36 H 0.000000 37 H 5.528540 0.000000 38 H 6.592543 2.210161 0.000000 39 H 8.324834 4.646304 2.446004 0.000000 40 H 6.591635 6.327049 4.958204 4.305778 0.000000 41 H 4.166081 4.812758 4.305926 4.957740 2.469794 42 H 2.683032 7.033847 8.395137 10.317319 8.913419 43 H 3.299918 5.970632 7.545373 9.665506 9.034508 41 42 43 41 H 0.000000 42 H 6.567971 0.000000 43 H 6.692331 1.776154 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3071268 0.0580022 0.0547489 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 2788.5238636623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.002243 -0.002187 0.001758 Rot= 1.000000 0.000055 -0.000007 -0.000075 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3223. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 803 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2045 1892. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -1755.13389405 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000056590 0.000043586 0.000036284 2 9 0.000018338 -0.000017442 -0.000013155 3 9 -0.000070700 -0.000046638 -0.000068623 4 8 -0.000035570 -0.000073530 0.000086896 5 1 0.000016002 0.000002775 -0.000033743 6 7 -0.000002285 0.000056581 -0.000046834 7 7 0.000033614 -0.000149084 -0.000070302 8 7 0.000006061 -0.000049487 0.000039698 9 7 0.000028358 0.000049866 -0.000139496 10 7 0.000015173 0.000011907 0.000061378 11 6 0.000027857 0.000149466 -0.000173473 12 6 -0.000039859 0.000006155 0.000162024 13 6 -0.000040402 0.000004692 0.000041685 14 6 -0.000074648 0.000073852 0.000081240 15 6 -0.000011068 -0.000078855 -0.000008222 16 6 0.000078027 0.000089780 0.000049582 17 6 -0.000087560 -0.000045665 -0.000087941 18 6 0.000019082 0.000029218 0.000044780 19 6 -0.000016421 0.000061424 0.000034699 20 6 0.000141135 0.000094809 0.000027196 21 6 0.000048564 -0.000099149 -0.000102580 22 6 0.000006619 -0.000044923 0.000099898 23 6 0.000073881 0.000062146 -0.000082101 24 6 -0.000065853 -0.000117647 0.000110204 25 6 -0.000002961 0.000063202 0.000000815 26 6 0.000010880 -0.000052244 -0.000049382 27 6 -0.000012745 0.000006253 0.000070454 28 6 0.000029545 -0.000037783 -0.000004306 29 6 -0.000011084 0.000056918 0.000028369 30 6 0.000031842 -0.000049787 -0.000034044 31 6 -0.000031096 -0.000015439 -0.000076996 32 1 0.000005063 -0.000003866 -0.000017375 33 1 0.000000565 0.000018619 0.000030255 34 1 -0.000026014 0.000004977 0.000016861 35 1 -0.000022656 -0.000022890 -0.000008197 36 1 -0.000005788 0.000008930 0.000014845 37 1 -0.000000669 -0.000014926 -0.000022239 38 1 -0.000011905 0.000019380 0.000002109 39 1 0.000003680 0.000007332 -0.000016453 40 1 0.000010096 -0.000021594 -0.000004081 41 1 -0.000002983 0.000003853 0.000010270 42 1 0.000041239 -0.000000393 0.000001764 43 1 -0.000016764 0.000015624 0.000008235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173473 RMS 0.000055865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164682 RMS 0.000036242 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -3.33D-06 DEPred=-3.57D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 6.8727D-01 4.6735D-02 Trust test= 9.32D-01 RLast= 1.56D-02 DXMaxT set to 4.09D-01 ITU= 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00289 0.00601 0.00786 0.01040 0.01086 Eigenvalues --- 0.01185 0.01452 0.01513 0.01609 0.01704 Eigenvalues --- 0.01742 0.01757 0.01779 0.01970 0.02049 Eigenvalues --- 0.02055 0.02109 0.02114 0.02121 0.02140 Eigenvalues --- 0.02149 0.02156 0.02157 0.02188 0.02190 Eigenvalues --- 0.02192 0.02204 0.02248 0.02286 0.02308 Eigenvalues --- 0.02395 0.02451 0.02480 0.02500 0.03233 Eigenvalues --- 0.04161 0.04737 0.05447 0.06859 0.07138 Eigenvalues --- 0.07699 0.08688 0.09442 0.12127 0.12844 Eigenvalues --- 0.15829 0.15906 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16011 0.16016 0.16051 Eigenvalues --- 0.16137 0.17378 0.19848 0.21981 0.22043 Eigenvalues --- 0.22128 0.22921 0.23034 0.23252 0.23613 Eigenvalues --- 0.23766 0.23994 0.24545 0.24832 0.24940 Eigenvalues --- 0.24997 0.25011 0.25245 0.25387 0.25786 Eigenvalues --- 0.26070 0.26546 0.27101 0.31854 0.32998 Eigenvalues --- 0.33498 0.34597 0.35035 0.35160 0.35257 Eigenvalues --- 0.35469 0.35533 0.35548 0.35559 0.35696 Eigenvalues --- 0.35822 0.36032 0.36079 0.36322 0.37178 Eigenvalues --- 0.38948 0.40540 0.41007 0.41429 0.41679 Eigenvalues --- 0.42191 0.43411 0.43795 0.45140 0.45221 Eigenvalues --- 0.45502 0.46038 0.46419 0.46624 0.47518 Eigenvalues --- 0.48064 0.48770 0.49389 0.51058 0.51617 Eigenvalues --- 0.52782 0.53404 0.53945 0.54236 0.54848 Eigenvalues --- 0.59907 0.65348 1.30665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.96975954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19785 -0.01945 -0.09191 -0.10132 -0.04579 RFO-DIIS coefs: 0.06061 Iteration 1 RMS(Cart)= 0.00343359 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37651 -0.00006 -0.00007 0.00001 -0.00006 3.37645 R2 3.17277 -0.00008 -0.00047 0.00021 -0.00026 3.17251 R3 2.58929 0.00001 0.00017 -0.00021 -0.00004 2.58925 R4 2.64599 -0.00011 0.00026 -0.00030 -0.00004 2.64595 R5 1.82481 -0.00001 -0.00002 -0.00002 -0.00004 1.82477 R6 2.68072 0.00007 0.00009 0.00027 0.00036 2.68108 R7 2.57671 0.00003 0.00006 0.00002 0.00009 2.57679 R8 2.49935 0.00016 -0.00012 0.00022 0.00010 2.49945 R9 2.57462 0.00010 -0.00022 0.00027 0.00005 2.57467 R10 2.49546 -0.00001 -0.00001 -0.00002 -0.00002 2.49544 R11 2.55118 -0.00010 0.00001 -0.00011 -0.00009 2.55109 R12 2.74043 0.00007 0.00001 0.00007 0.00008 2.74051 R13 2.54888 -0.00007 0.00002 -0.00013 -0.00010 2.54878 R14 2.51544 0.00010 -0.00004 0.00022 0.00018 2.51562 R15 2.18465 0.00006 0.00005 0.00001 0.00005 2.18470 R16 2.03992 0.00001 -0.00011 0.00010 -0.00001 2.03991 R17 2.03721 0.00000 -0.00007 0.00004 -0.00003 2.03718 R18 2.95324 0.00003 0.00013 -0.00001 0.00012 2.95337 R19 2.05157 0.00001 -0.00007 0.00009 0.00003 2.05160 R20 2.06028 -0.00001 -0.00008 0.00004 -0.00003 2.06024 R21 2.95622 0.00002 0.00031 -0.00034 -0.00003 2.95619 R22 2.81350 -0.00013 0.00019 -0.00035 -0.00016 2.81334 R23 2.64710 -0.00005 -0.00016 0.00001 -0.00015 2.64695 R24 2.64050 0.00007 0.00040 -0.00020 0.00020 2.64070 R25 2.61722 0.00002 -0.00008 0.00013 0.00005 2.61727 R26 2.04344 -0.00000 -0.00004 0.00002 -0.00003 2.04341 R27 2.62868 0.00003 0.00007 0.00003 0.00009 2.62877 R28 2.63640 0.00006 0.00022 -0.00013 0.00009 2.63649 R29 2.05540 0.00001 -0.00006 0.00005 -0.00002 2.05538 R30 2.58576 0.00004 -0.00005 -0.00003 -0.00008 2.58568 R31 2.59762 -0.00001 -0.00009 0.00006 -0.00003 2.59759 R32 2.04743 0.00001 -0.00008 0.00009 0.00002 2.04745 R33 2.67900 -0.00002 0.00013 -0.00020 -0.00006 2.67894 R34 2.04024 -0.00000 -0.00004 0.00003 -0.00002 2.04022 R35 2.78525 -0.00001 0.00008 -0.00005 0.00004 2.78529 R36 2.65122 0.00001 0.00005 -0.00002 0.00003 2.65126 R37 2.65329 -0.00003 0.00006 -0.00009 -0.00003 2.65326 R38 2.62152 0.00004 -0.00001 0.00009 0.00007 2.62160 R39 2.04494 -0.00002 -0.00012 0.00002 -0.00010 2.04484 R40 2.64939 -0.00001 0.00002 -0.00005 -0.00002 2.64937 R41 2.04513 -0.00002 -0.00008 0.00001 -0.00007 2.04506 R42 2.65258 0.00001 0.00006 -0.00001 0.00004 2.65262 R43 2.70203 -0.00001 -0.00009 0.00003 -0.00006 2.70196 R44 2.61839 0.00002 -0.00007 0.00009 0.00001 2.61840 R45 2.04557 -0.00002 -0.00007 0.00000 -0.00007 2.04550 R46 2.04395 -0.00000 -0.00006 0.00004 -0.00002 2.04393 A1 1.55104 -0.00000 0.00010 -0.00006 0.00004 1.55108 A2 1.92499 0.00001 0.00003 -0.00001 0.00001 1.92501 A3 1.79571 0.00008 -0.00062 0.00066 0.00003 1.79575 A4 1.79256 0.00014 -0.00068 0.00086 0.00018 1.79273 A5 1.90887 -0.00005 0.00034 -0.00045 -0.00010 1.90876 A6 2.11729 0.00011 -0.00012 0.00039 0.00026 2.11755 A7 2.25700 -0.00005 -0.00022 0.00006 -0.00016 2.25684 A8 1.96716 -0.00003 0.00010 -0.00000 0.00009 1.96726 A9 2.00288 -0.00015 0.00079 -0.00095 -0.00016 2.00272 A10 2.15451 0.00006 -0.00038 0.00040 0.00002 2.15453 A11 2.12577 0.00009 -0.00041 0.00055 0.00014 2.12591 A12 1.92475 -0.00002 0.00017 -0.00012 0.00005 1.92481 A13 2.21304 0.00005 -0.00007 0.00023 0.00016 2.21320 A14 2.14539 -0.00003 -0.00010 -0.00012 -0.00021 2.14518 A15 1.96526 0.00001 -0.00016 0.00021 0.00005 1.96531 A16 1.87936 -0.00001 0.00036 -0.00029 0.00007 1.87943 A17 1.89950 0.00000 -0.00043 0.00039 -0.00004 1.89946 A18 1.92811 0.00002 0.00041 -0.00010 0.00031 1.92841 A19 1.88123 -0.00002 -0.00012 -0.00006 -0.00018 1.88105 A20 1.90990 -0.00001 -0.00008 -0.00015 -0.00022 1.90967 A21 1.82717 0.00003 -0.00043 0.00053 0.00010 1.82727 A22 1.96107 0.00001 -0.00004 0.00041 0.00037 1.96144 A23 1.94637 -0.00006 -0.00028 -0.00029 -0.00056 1.94581 A24 1.95241 -0.00003 0.00052 -0.00048 0.00004 1.95244 A25 1.91155 -0.00001 -0.00016 -0.00009 -0.00025 1.91130 A26 1.86632 0.00005 0.00037 -0.00010 0.00027 1.86659 A27 2.09654 -0.00005 -0.00048 0.00061 0.00012 2.09666 A28 2.14477 0.00006 0.00082 -0.00073 0.00009 2.14486 A29 2.04140 -0.00001 -0.00032 0.00011 -0.00021 2.04119 A30 2.06734 0.00007 0.00008 0.00024 0.00032 2.06767 A31 2.14564 -0.00003 -0.00009 0.00007 -0.00002 2.14562 A32 2.06928 -0.00004 0.00003 -0.00032 -0.00028 2.06900 A33 2.05415 0.00000 -0.00017 0.00014 -0.00003 2.05412 A34 2.08376 0.00005 0.00020 0.00011 0.00031 2.08407 A35 2.14486 -0.00006 -0.00003 -0.00026 -0.00029 2.14457 A36 2.08403 0.00003 0.00040 -0.00029 0.00011 2.08414 A37 2.06389 -0.00005 -0.00029 0.00000 -0.00029 2.06360 A38 2.13477 0.00002 -0.00010 0.00029 0.00019 2.13496 A39 2.03776 -0.00001 -0.00075 0.00070 -0.00005 2.03772 A40 2.02884 0.00002 0.00012 -0.00017 -0.00005 2.02879 A41 2.06447 -0.00000 -0.00083 0.00082 -0.00001 2.06446 A42 2.18929 -0.00001 0.00066 -0.00059 0.00007 2.18936 A43 2.23808 -0.00007 0.00018 -0.00021 -0.00003 2.23805 A44 2.03712 0.00005 -0.00010 0.00010 0.00001 2.03713 A45 2.00797 0.00002 -0.00009 0.00011 0.00002 2.00799 A46 1.95918 0.00004 -0.00012 0.00005 -0.00007 1.95910 A47 2.19541 -0.00006 0.00017 -0.00017 -0.00000 2.19541 A48 2.12746 0.00002 -0.00007 0.00017 0.00010 2.12756 A49 1.95883 0.00003 0.00009 0.00003 0.00012 1.95895 A50 2.09694 -0.00004 -0.00005 -0.00010 -0.00015 2.09679 A51 2.22740 0.00001 -0.00003 0.00005 0.00002 2.22742 A52 1.98851 -0.00004 -0.00016 -0.00003 -0.00019 1.98832 A53 2.11318 -0.00001 0.00021 -0.00017 0.00005 2.11323 A54 2.18144 0.00004 -0.00006 0.00020 0.00014 2.18159 A55 2.11842 -0.00002 -0.00011 0.00008 -0.00002 2.11840 A56 2.08528 0.00000 0.00002 -0.00003 -0.00001 2.08527 A57 2.07949 0.00002 0.00009 -0.00005 0.00003 2.07952 A58 2.10550 -0.00001 -0.00004 0.00004 -0.00001 2.10550 A59 2.11093 0.00001 0.00009 -0.00004 0.00005 2.11098 A60 2.06673 0.00000 -0.00005 0.00001 -0.00004 2.06668 A61 2.08994 -0.00001 -0.00010 0.00004 -0.00007 2.08987 A62 2.09722 0.00000 -0.00004 0.00005 0.00001 2.09723 A63 2.09603 0.00001 0.00014 -0.00008 0.00006 2.09608 A64 2.09579 0.00002 0.00019 -0.00010 0.00009 2.09587 A65 2.09336 -0.00000 -0.00007 0.00003 -0.00004 2.09333 A66 2.09404 -0.00001 -0.00011 0.00006 -0.00005 2.09399 A67 2.09001 -0.00001 -0.00012 0.00006 -0.00006 2.08995 A68 2.09475 0.00001 0.00014 -0.00008 0.00006 2.09481 A69 2.09843 0.00000 -0.00002 0.00002 -0.00000 2.09842 A70 2.10565 0.00000 -0.00001 0.00002 0.00001 2.10566 A71 2.08486 0.00001 0.00013 -0.00007 0.00006 2.08492 A72 2.09267 -0.00001 -0.00012 0.00005 -0.00007 2.09260 A73 3.14243 -0.00002 -0.00075 0.00057 -0.00018 3.14225 A74 3.14085 0.00005 -0.00025 0.00199 0.00175 3.14260 D1 -0.00798 -0.00001 0.00131 -0.00151 -0.00020 -0.00818 D2 3.08276 0.00000 0.00069 -0.00033 0.00036 3.08313 D3 0.00261 0.00002 -0.00147 0.00161 0.00014 0.00275 D4 3.13809 0.00000 -0.00027 0.00027 0.00000 3.13809 D5 -2.82072 0.00002 0.00139 0.00150 0.00289 -2.81783 D6 -0.69822 0.00001 0.00173 0.00149 0.00321 -0.69501 D7 1.39701 0.00003 0.00198 0.00144 0.00342 1.40043 D8 0.00204 0.00000 0.00033 -0.00022 0.00012 0.00216 D9 3.13612 -0.00000 0.00006 -0.00009 -0.00003 3.13609 D10 -0.00228 0.00000 -0.00013 0.00020 0.00007 -0.00221 D11 -3.14105 0.00000 0.00021 -0.00001 0.00020 -3.14085 D12 -0.00055 0.00001 0.00028 -0.00001 0.00027 -0.00028 D13 -3.13480 0.00001 0.00010 0.00027 0.00038 -3.13442 D14 -0.00094 -0.00000 -0.00038 0.00014 -0.00024 -0.00119 D15 -3.13516 -0.00000 -0.00012 0.00002 -0.00010 -3.13526 D16 0.00189 -0.00001 -0.00009 -0.00013 -0.00022 0.00166 D17 3.14078 -0.00001 -0.00042 0.00007 -0.00035 3.14043 D18 3.13537 -0.00001 0.00010 -0.00044 -0.00034 3.13503 D19 -0.00892 -0.00001 -0.00023 -0.00024 -0.00046 -0.00938 D20 1.76202 0.00001 0.00029 -0.00134 -0.00105 1.76097 D21 -0.36776 -0.00002 -0.00037 -0.00114 -0.00152 -0.36927 D22 -2.43647 -0.00001 -0.00025 -0.00102 -0.00127 -2.43773 D23 -1.37062 0.00001 0.00007 -0.00100 -0.00092 -1.37155 D24 2.78279 -0.00002 -0.00059 -0.00080 -0.00139 2.78140 D25 0.71408 -0.00001 -0.00047 -0.00067 -0.00114 0.71294 D26 0.01144 0.00001 -0.00077 0.00098 0.00021 0.01165 D27 -3.08157 -0.00001 -0.00019 -0.00014 -0.00033 -3.08190 D28 -0.00960 0.00000 -0.00036 0.00025 -0.00010 -0.00970 D29 -3.14087 -0.00001 0.00014 -0.00048 -0.00033 -3.14121 D30 1.14529 0.00001 -0.00138 -0.00068 -0.00206 1.14323 D31 -0.98289 -0.00001 -0.00135 -0.00125 -0.00260 -0.98548 D32 -3.04893 -0.00004 -0.00203 -0.00077 -0.00279 -3.05173 D33 -3.03592 0.00002 -0.00074 -0.00098 -0.00172 -3.03764 D34 1.11908 0.00000 -0.00071 -0.00155 -0.00226 1.11683 D35 -0.94696 -0.00003 -0.00139 -0.00107 -0.00246 -0.94942 D36 -0.94998 0.00001 -0.00067 -0.00126 -0.00193 -0.95191 D37 -3.07817 -0.00000 -0.00064 -0.00182 -0.00246 -3.08063 D38 1.13897 -0.00004 -0.00132 -0.00134 -0.00266 1.13631 D39 -0.02577 -0.00001 -0.00096 0.00132 0.00035 -0.02542 D40 -3.13326 -0.00001 -0.00167 0.00170 0.00003 -3.13323 D41 2.02360 0.00002 -0.00119 0.00194 0.00075 2.02435 D42 -1.08388 0.00001 -0.00190 0.00233 0.00043 -1.08346 D43 -2.16682 0.00002 -0.00085 0.00149 0.00064 -2.16618 D44 1.00888 0.00002 -0.00156 0.00187 0.00031 1.00920 D45 0.11405 -0.00002 -0.00016 -0.00100 -0.00117 0.11288 D46 -3.03394 -0.00002 -0.00066 -0.00053 -0.00119 -3.03512 D47 -1.90014 -0.00002 0.00062 -0.00143 -0.00081 -1.90095 D48 1.23506 -0.00002 0.00013 -0.00096 -0.00083 1.23423 D49 2.26424 -0.00001 -0.00014 -0.00074 -0.00088 2.26336 D50 -0.88375 -0.00001 -0.00063 -0.00027 -0.00090 -0.88464 D51 -3.12378 -0.00002 -0.00024 -0.00037 -0.00062 -3.12439 D52 -0.02914 -0.00000 0.00034 -0.00042 -0.00008 -0.02922 D53 -0.01432 -0.00001 0.00044 -0.00075 -0.00031 -0.01462 D54 3.08032 0.00001 0.00102 -0.00080 0.00023 3.08055 D55 0.04973 0.00001 0.00144 -0.00071 0.00073 0.05046 D56 -3.12974 0.00003 -0.00008 0.00130 0.00122 -3.12851 D57 -3.05876 0.00000 0.00075 -0.00035 0.00041 -3.05836 D58 0.04495 0.00003 -0.00077 0.00167 0.00090 0.04586 D59 3.13751 -0.00001 0.00006 -0.00007 -0.00001 3.13750 D60 -0.03537 -0.00001 0.00003 -0.00046 -0.00043 -0.03580 D61 0.04079 -0.00002 -0.00049 -0.00004 -0.00053 0.04025 D62 -3.13210 -0.00003 -0.00052 -0.00043 -0.00095 -3.13305 D63 -3.11570 0.00001 -0.00024 0.00047 0.00023 -3.11547 D64 0.05884 0.00001 -0.00036 0.00047 0.00011 0.05895 D65 0.05770 0.00002 -0.00021 0.00086 0.00066 0.05835 D66 -3.05094 0.00001 -0.00033 0.00086 0.00053 -3.05041 D67 -0.02751 0.00000 -0.00008 -0.00003 -0.00011 -0.02762 D68 3.07974 0.00000 0.00004 -0.00004 0.00001 3.07974 D69 3.07944 0.00000 -0.00095 0.00077 -0.00018 3.07925 D70 -0.02358 -0.00002 0.00058 -0.00127 -0.00069 -0.02427 D71 0.05765 -0.00003 0.00009 -0.00130 -0.00121 0.05644 D72 -3.13938 -0.00001 -0.00058 -0.00002 -0.00060 -3.13997 D73 -3.07764 -0.00003 0.00058 -0.00177 -0.00119 -3.07883 D74 0.00852 -0.00001 -0.00010 -0.00048 -0.00058 0.00794 D75 0.00332 -0.00001 0.00139 -0.00145 -0.00006 0.00326 D76 3.13412 -0.00000 0.00087 -0.00069 0.00018 3.13430 D77 -3.13160 -0.00000 0.00008 0.00001 0.00010 -3.13151 D78 -0.00080 0.00001 -0.00044 0.00078 0.00034 -0.00046 D79 -3.02664 -0.00001 -0.00102 -0.00099 -0.00201 -3.02865 D80 0.11330 -0.00001 -0.00102 -0.00114 -0.00216 0.11115 D81 0.12647 -0.00002 -0.00046 -0.00181 -0.00227 0.12420 D82 -3.01677 -0.00003 -0.00046 -0.00196 -0.00241 -3.01918 D83 3.14107 -0.00000 -0.00009 -0.00004 -0.00012 3.14094 D84 0.00748 -0.00001 -0.00016 -0.00011 -0.00027 0.00720 D85 0.00112 0.00000 -0.00009 0.00011 0.00002 0.00114 D86 -3.13247 -0.00000 -0.00016 0.00004 -0.00013 -3.13260 D87 3.14073 0.00000 0.00008 0.00005 0.00012 3.14085 D88 0.00197 0.00000 0.00009 0.00003 0.00012 0.00209 D89 -0.00247 0.00000 0.00008 -0.00010 -0.00002 -0.00249 D90 -3.14123 0.00000 0.00010 -0.00012 -0.00002 -3.14125 D91 0.00060 0.00000 0.00005 -0.00003 0.00002 0.00061 D92 -3.13906 -0.00000 -0.00001 -0.00004 -0.00005 -3.13911 D93 3.13439 0.00000 0.00012 0.00004 0.00016 3.13455 D94 -0.00527 0.00000 0.00006 0.00004 0.00010 -0.00517 D95 -0.00099 -0.00000 0.00001 -0.00006 -0.00005 -0.00105 D96 3.14086 -0.00000 -0.00002 -0.00007 -0.00008 3.14078 D97 3.13866 0.00000 0.00006 -0.00006 0.00001 3.13867 D98 -0.00266 -0.00000 0.00004 -0.00006 -0.00002 -0.00269 D99 -0.00034 0.00000 -0.00002 0.00008 0.00006 -0.00029 D100 3.14083 0.00000 -0.00001 0.00011 0.00010 3.14093 D101 3.14098 0.00000 0.00000 0.00008 0.00009 3.14107 D102 -0.00103 0.00000 0.00001 0.00011 0.00013 -0.00090 D103 0.00209 -0.00000 -0.00003 0.00000 -0.00002 0.00207 D104 3.14084 -0.00000 -0.00004 0.00002 -0.00002 3.14082 D105 -3.13909 -0.00000 -0.00004 -0.00003 -0.00006 -3.13915 D106 -0.00034 -0.00000 -0.00005 -0.00001 -0.00006 -0.00039 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014826 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-9.635031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109266 5.351103 7.710409 2 9 0 -0.400428 7.466798 1.397143 3 9 0 2.911091 10.178753 4.789891 4 8 0 2.646779 5.927156 5.018332 5 1 0 1.712963 5.728342 4.873759 6 7 0 5.323667 6.024720 1.712127 7 7 0 4.968176 8.098382 2.539333 8 7 0 4.767406 7.158567 3.505111 9 7 0 1.847473 7.738283 8.744466 10 7 0 0.002919 9.112432 16.005779 11 6 0 5.297363 7.369579 1.488488 12 6 0 4.984228 5.930953 2.987038 13 6 0 4.372361 7.531610 4.849693 14 6 0 2.843721 7.329543 5.104530 15 6 0 1.971755 8.118067 4.072495 16 6 0 1.142783 7.427327 3.179373 17 6 0 0.401311 8.158794 2.266469 18 6 0 0.412688 9.549238 2.225759 19 6 0 1.252395 10.253125 3.089439 20 6 0 2.001491 9.510704 3.961138 21 6 0 2.492102 7.847576 6.455236 22 6 0 2.145847 7.132474 7.576942 23 6 0 1.708016 5.514062 9.332405 24 6 0 1.609329 6.872120 9.726893 25 6 0 1.264539 7.335566 11.082899 26 6 0 1.143806 6.436735 12.153363 27 6 0 0.819311 6.889862 13.423777 28 6 0 0.609020 8.258818 13.641264 29 6 0 0.727828 9.166725 12.577319 30 6 0 1.053881 8.704613 11.312397 31 6 0 0.273406 8.730350 14.948705 32 1 0 5.531766 7.818892 0.535369 33 1 0 4.886863 5.025920 3.564605 34 1 0 1.087722 6.348008 3.143203 35 1 0 -0.263270 10.049379 1.535870 36 1 0 2.513285 8.923007 6.585223 37 1 0 1.551764 4.637403 9.942877 38 1 0 1.307975 5.376672 12.011160 39 1 0 0.730422 6.190049 14.244457 40 1 0 0.564653 10.223376 12.746213 41 1 0 1.145362 9.401936 10.490671 42 1 0 4.648213 8.571110 4.998024 43 1 0 4.913751 6.907874 5.561354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115621 0.000000 3 F 5.698996 5.461831 0.000000 4 O 2.805002 4.976844 4.265926 0.000000 5 H 2.888935 4.424422 4.609632 0.965629 0.000000 6 N 6.838531 5.911351 5.705186 4.255142 4.808423 7 N 6.516205 5.524980 3.691145 4.030948 4.654357 8 N 5.293124 5.589726 3.770688 2.881539 3.639830 9 N 2.614659 7.688297 4.767162 4.219378 4.363523 10 N 9.348661 14.706565 11.635749 11.741379 11.760025 11 C 7.276709 5.699352 4.948233 4.643918 5.196310 12 C 5.559844 5.820747 5.058852 3.096746 3.781790 13 C 4.249695 5.890995 3.024278 2.362276 3.213215 14 C 3.353245 4.928292 2.867322 1.418769 1.973756 15 C 4.572682 3.634406 2.375592 2.479991 2.533729 16 C 5.076916 2.357839 3.645687 2.809677 2.466292 17 C 6.358987 1.370172 4.092296 4.194649 3.798090 18 C 7.112250 2.384181 3.634980 5.090098 4.827201 19 C 6.790980 3.655039 2.376624 4.937503 4.885651 20 C 5.600976 4.064583 1.400176 3.791553 3.901589 21 C 2.820355 5.839180 2.895395 2.403462 2.756679 22 C 1.786739 6.692175 4.199175 2.872318 3.076715 23 C 1.678818 8.439615 6.621266 4.434315 4.463795 24 C 2.574809 8.589383 6.082959 4.913228 4.987172 25 C 4.003168 9.828693 7.099071 6.377553 6.429439 26 C 4.674457 10.915217 8.446698 7.309396 7.336102 27 C 6.055934 12.102088 9.472927 8.655516 8.674708 28 C 6.773522 12.311165 9.345186 9.162100 9.191907 29 C 6.336731 11.364816 8.150759 8.444849 8.493398 30 C 5.033308 10.097498 6.940130 7.061646 7.123808 31 C 8.196501 13.627012 10.595129 10.587876 10.610793 32 H 8.323742 6.004794 5.526105 5.656745 6.146160 33 H 5.000848 6.213793 5.653025 2.818426 3.504414 34 H 4.785054 2.552452 4.550919 2.474647 1.941581 35 H 8.113424 2.589938 4.547742 6.130958 5.806751 36 H 3.766666 6.125883 2.226739 3.383504 3.711538 37 H 2.409168 9.211194 7.688146 5.207078 5.187686 38 H 4.374835 10.951923 8.819109 7.141083 7.157526 39 H 6.730440 12.960030 10.490658 9.426713 9.433374 40 H 7.175249 11.718852 8.295229 9.083661 9.137805 41 H 5.006817 9.424780 6.018317 6.653934 6.735515 42 H 4.916476 6.298780 2.376011 3.316120 4.088089 43 H 3.860972 6.774478 3.912091 2.529001 3.479817 6 7 8 9 10 6 N 0.000000 7 N 2.260690 0.000000 8 N 2.193131 1.362457 0.000000 9 N 8.029571 6.955007 6.026020 0.000000 10 N 15.561260 14.388441 13.519787 7.616911 0.000000 11 C 1.363581 1.320528 2.095745 8.042816 15.550576 12 C 1.322652 2.213243 1.349980 6.801003 14.297653 13 C 3.608327 2.452344 1.450215 4.646184 12.085085 14 C 4.400124 3.418283 2.507576 3.795880 11.405528 15 C 4.603124 3.365934 3.009689 4.689029 12.135417 16 C 4.647570 3.936190 3.649140 5.618143 12.986746 17 C 5.393621 4.575407 4.647308 6.650763 13.778127 18 C 6.066610 4.791218 5.129874 6.916046 13.793030 19 C 6.029233 4.330422 4.701529 6.217545 13.026673 20 C 5.314790 3.580140 3.659344 5.103471 12.215822 21 C 5.817013 4.639842 3.788796 2.380770 9.950315 22 C 6.761783 5.854572 4.842836 1.348756 8.919511 23 C 8.449990 7.965750 6.783923 2.304838 7.771071 24 C 8.874168 8.027863 6.983271 1.331208 6.857402 25 C 10.295931 9.342983 8.350107 2.443413 5.383650 26 C 11.254350 10.479333 9.404455 3.716148 4.827224 27 C 12.577775 11.710880 10.678932 4.865480 3.503291 28 C 13.020115 11.928154 11.011100 5.077732 2.585913 29 C 12.208453 10.949112 10.131922 4.240851 3.504680 30 C 10.843342 9.625792 8.782610 2.856196 4.826870 31 C 14.423334 13.282799 12.394450 6.477227 1.156095 32 H 2.155717 2.100386 3.136820 8.998321 16.479532 33 H 2.149435 3.240034 2.136818 6.589823 13.976241 34 H 4.482825 4.299580 3.785241 5.821016 13.200936 35 H 6.887874 5.672861 6.127186 7.858769 14.502655 36 H 6.328142 4.803719 4.204926 2.551314 9.751138 37 H 9.159538 8.857917 7.625054 3.337528 7.693087 38 H 11.073202 10.512862 9.353912 4.066885 5.622816 39 H 13.348577 12.594054 11.513853 5.821919 3.488816 40 H 12.729021 11.317553 10.604440 4.882140 3.489200 41 H 10.292067 8.918347 8.182295 2.511958 5.639629 42 H 4.211586 2.524085 2.058707 4.751166 11.960036 43 H 3.970458 3.248520 2.076632 4.497092 11.749994 11 12 13 14 15 11 C 0.000000 12 C 2.100797 0.000000 13 C 3.489926 2.531001 0.000000 14 C 4.370094 3.319879 1.562854 0.000000 15 C 4.277498 3.877715 2.590537 1.564351 0.000000 16 C 4.485862 4.127084 3.637447 2.570794 1.400708 17 C 5.019904 5.146418 4.778665 3.835051 2.393675 18 C 5.399493 5.879668 5.160897 4.373133 2.808803 19 C 5.219161 5.711237 4.498814 3.891047 2.458119 20 C 4.643402 4.760274 3.213623 2.602722 1.397399 21 C 5.724207 4.681082 2.492584 1.488758 2.453850 22 C 6.859850 5.528768 3.543241 2.576564 3.644565 23 C 8.823456 7.153394 5.591416 4.739274 5.875121 24 C 9.039932 7.596143 5.644143 4.806162 5.801375 25 C 10.407571 9.019534 6.967772 6.183425 7.089304 26 C 11.483108 9.951189 8.060143 7.305673 8.295348 27 C 12.756731 11.277924 9.303274 8.573297 9.501741 28 C 13.056082 11.750487 9.590792 8.873177 9.666344 29 C 12.127347 10.980011 8.698989 7.980903 8.659045 30 C 10.784184 9.615218 7.358993 6.605449 7.321387 31 C 14.431537 13.157125 10.964873 10.270178 11.025027 32 H 1.079473 3.142418 4.476622 5.323747 5.027370 33 H 3.157769 1.078030 2.862629 3.442743 4.279858 34 H 4.637107 3.921871 3.886113 2.809581 2.185910 35 H 6.172861 6.826679 6.229740 5.457677 3.893555 36 H 6.011733 5.291964 2.899002 2.200175 2.693509 37 H 9.642146 7.863763 6.501747 5.685628 6.837601 38 H 11.428626 9.759961 8.082130 7.339874 8.424859 39 H 13.600109 12.037087 10.164895 9.450013 10.427223 40 H 12.541095 11.541188 9.170565 8.483144 9.035798 41 H 10.119727 9.115323 6.762564 6.015791 6.597289 42 H 3.765888 3.335776 1.085660 2.192949 2.867975 43 H 4.116864 2.754351 1.090235 2.161369 3.512352 16 17 18 19 20 16 C 0.000000 17 C 1.384998 0.000000 18 C 2.438222 1.391086 0.000000 19 C 2.829353 2.405794 1.395173 0.000000 20 C 2.385162 2.694464 2.353151 1.368280 0.000000 21 C 3.567709 4.691910 5.010797 4.318810 3.037634 22 C 4.520143 5.683121 6.122070 5.538447 4.330226 23 C 6.468374 7.656992 8.274354 7.851173 6.701476 24 C 6.587559 7.666339 8.053938 7.457505 6.352940 25 C 7.904996 8.896758 9.169238 8.509271 7.482901 26 C 9.028497 10.063173 10.429742 9.835209 8.791897 27 C 10.263592 11.237011 11.516650 10.876471 9.889788 28 C 10.508447 11.377131 11.489887 10.757890 9.859566 29 C 9.566561 10.365142 10.363418 9.564272 8.716600 30 C 8.233191 9.085845 9.148306 8.369846 7.455787 31 C 11.873115 12.695753 12.750033 11.996643 11.149971 32 H 5.138799 5.425294 5.661844 5.546331 5.202016 33 H 4.464671 5.623187 6.501627 6.384263 5.347514 34 H 1.081327 2.125739 3.397829 3.908957 3.392143 35 H 3.399006 2.133015 1.087662 2.179984 3.361731 36 H 3.964234 4.867863 4.879508 3.947095 2.737361 37 H 7.327750 8.523554 9.218325 8.865413 7.728682 38 H 9.068237 10.174538 10.675482 10.167594 9.076014 39 H 11.141677 12.143165 12.483357 11.883411 10.880672 40 H 9.983814 10.682425 10.543126 9.681279 8.930283 41 H 7.573253 8.350839 8.298631 7.450786 6.586318 42 H 4.111420 5.066317 5.155760 4.243047 2.993845 43 H 4.490419 5.725660 6.193752 5.541353 4.220981 21 22 23 24 25 21 C 0.000000 22 C 1.374586 0.000000 23 C 3.786579 2.427468 0.000000 24 C 3.526265 2.231126 1.417632 0.000000 25 C 4.815011 3.620730 2.564913 1.473912 0.000000 26 C 6.023041 4.736218 3.021169 2.508790 1.402984 27 C 7.230215 6.000336 4.407034 3.780396 2.424168 28 C 7.440036 6.356610 5.225681 4.271517 2.797737 29 C 6.506360 5.581462 4.983190 3.763932 2.423735 30 C 5.137607 4.197336 3.811545 2.486036 1.404043 31 C 8.822750 7.771881 6.629136 5.701318 4.227555 32 H 6.654713 7.843428 9.865148 10.038227 11.388293 33 H 4.695995 5.296186 6.603853 7.219729 8.659125 34 H 3.897505 4.625263 6.275862 6.625084 8.002831 35 H 6.053112 7.127884 9.232606 8.983009 10.042149 36 H 1.083466 2.079549 4.451558 3.859192 4.930357 37 H 4.832503 3.489407 1.079640 2.245868 2.943167 38 H 6.194822 4.842226 2.711943 2.746826 2.168137 39 H 8.156156 6.880941 5.053801 4.652535 3.404840 40 H 6.995419 6.226974 5.927815 4.630179 3.405275 41 H 4.529291 3.826387 4.095573 2.683018 2.152864 42 H 2.701071 3.870702 6.064418 5.872273 7.071176 43 H 2.747080 3.431375 5.142010 5.317160 6.632279 26 27 28 29 30 26 C 0.000000 27 C 1.387290 0.000000 28 C 2.412433 1.401986 0.000000 29 C 2.793854 2.430836 1.403706 0.000000 30 C 2.420450 2.793970 2.412521 1.385599 0.000000 31 C 3.719168 2.451696 1.429818 2.453649 3.719212 32 H 12.495692 13.754322 14.006836 13.034686 11.703858 33 H 9.474578 10.826936 11.414493 10.755132 9.394297 34 H 9.010771 10.298342 10.681275 9.852778 8.502380 35 H 11.303195 12.348152 12.268153 11.120924 9.956092 36 H 6.249896 7.332738 7.338603 6.257193 4.952144 37 H 2.879284 4.210312 5.261320 5.304141 4.320379 38 H 1.082084 2.126975 3.384161 3.875772 3.409989 39 H 2.145790 1.082199 2.158329 3.411738 3.876162 40 H 3.876279 3.411196 2.159299 1.082433 2.145184 41 H 3.399553 3.875556 3.394204 2.140971 1.081601 42 H 8.248351 9.406403 9.545587 8.553940 7.266936 43 H 7.608484 8.864675 9.254227 8.476327 7.155513 31 32 33 34 35 31 C 0.000000 32 H 15.369625 0.000000 33 H 12.829830 4.170474 0.000000 34 H 12.070979 5.358528 4.044622 0.000000 35 H 13.488217 6.289556 7.474943 4.255449 0.000000 36 H 8.660369 6.850623 5.472230 4.528836 5.871451 37 H 6.591262 10.698761 7.208064 7.026882 10.161771 38 H 4.576753 12.469908 9.180183 8.923713 11.577335 39 H 2.675437 14.616604 11.519134 11.108125 13.318785 40 H 2.676737 13.399943 11.401622 10.368697 11.242221 41 H 4.591884 10.993389 9.006594 7.957077 9.088008 42 H 10.871079 4.611050 3.831451 4.589078 6.188251 43 H 10.629044 5.145136 2.743990 4.560636 7.271529 36 37 38 39 40 36 H 0.000000 37 H 5.528541 0.000000 38 H 6.593182 2.209920 0.000000 39 H 8.325354 4.646386 2.445969 0.000000 40 H 6.591352 6.327415 4.958162 4.305803 0.000000 41 H 4.165706 4.813108 4.305935 4.957752 2.469708 42 H 2.683459 7.036592 8.399149 10.320614 8.912905 43 H 3.297167 5.971242 7.546270 9.664977 9.029363 41 42 43 41 H 0.000000 42 H 6.567298 0.000000 43 H 6.687246 1.776009 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069096 0.0580069 0.0547527 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 2788.4348610932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= -0.000303 -0.000258 0.000049 Rot= 1.000000 0.000003 -0.000020 -0.000015 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2930 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1315 957. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -1755.13389496 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004668 0.000013150 -0.000020529 2 9 0.000022484 0.000012686 -0.000011692 3 9 -0.000067063 -0.000046872 -0.000042619 4 8 -0.000011474 0.000040461 0.000017361 5 1 0.000009237 0.000006314 -0.000028490 6 7 -0.000007503 0.000046445 -0.000014092 7 7 -0.000026039 -0.000061608 -0.000045790 8 7 0.000027666 -0.000023511 0.000002477 9 7 0.000006291 0.000065359 -0.000033702 10 7 -0.000032528 -0.000009122 -0.000011033 11 6 0.000031149 0.000071324 -0.000075676 12 6 -0.000034975 -0.000004051 0.000106726 13 6 -0.000004203 -0.000018504 0.000026374 14 6 -0.000046032 -0.000015103 0.000069822 15 6 -0.000005042 -0.000021145 -0.000020583 16 6 0.000031619 0.000015869 0.000034455 17 6 -0.000047077 0.000009616 -0.000000905 18 6 0.000012020 -0.000026285 0.000001696 19 6 -0.000043006 0.000039640 -0.000025784 20 6 0.000141510 0.000032398 0.000094694 21 6 0.000021362 -0.000015639 -0.000096688 22 6 -0.000022764 -0.000071154 0.000088327 23 6 0.000035542 0.000027612 -0.000026986 24 6 -0.000038937 -0.000037262 0.000036695 25 6 0.000012619 0.000034782 -0.000019252 26 6 0.000002583 -0.000005225 -0.000020678 27 6 -0.000008668 0.000013647 0.000001794 28 6 -0.000022923 -0.000016719 -0.000022769 29 6 -0.000008153 0.000000375 0.000018674 30 6 0.000023248 -0.000028991 -0.000015028 31 6 0.000068492 0.000013876 0.000032953 32 1 0.000006019 0.000003510 -0.000015507 33 1 -0.000002950 -0.000006641 0.000006996 34 1 -0.000017968 -0.000019412 0.000001933 35 1 -0.000018722 0.000009647 -0.000006486 36 1 0.000007389 0.000016604 0.000021020 37 1 -0.000002049 -0.000017667 -0.000008302 38 1 -0.000002545 -0.000011908 -0.000006427 39 1 -0.000000427 -0.000005153 0.000001840 40 1 0.000002670 -0.000001289 0.000004530 41 1 0.000002438 0.000003423 0.000000119 42 1 0.000002216 -0.000003840 0.000006109 43 1 0.000009159 -0.000009642 -0.000005581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141510 RMS 0.000033957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093202 RMS 0.000020133 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -9.19D-07 DEPred=-9.64D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.15D-02 DXMaxT set to 4.09D-01 ITU= 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00314 0.00342 0.00773 0.01038 0.01083 Eigenvalues --- 0.01192 0.01445 0.01513 0.01608 0.01717 Eigenvalues --- 0.01755 0.01774 0.01900 0.01972 0.02047 Eigenvalues --- 0.02052 0.02084 0.02116 0.02120 0.02128 Eigenvalues --- 0.02155 0.02157 0.02170 0.02188 0.02191 Eigenvalues --- 0.02193 0.02247 0.02285 0.02294 0.02385 Eigenvalues --- 0.02440 0.02475 0.02500 0.02648 0.03323 Eigenvalues --- 0.04163 0.04847 0.05457 0.06880 0.07480 Eigenvalues --- 0.07800 0.08679 0.09428 0.12091 0.12961 Eigenvalues --- 0.15724 0.15878 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16012 0.16030 0.16085 Eigenvalues --- 0.16189 0.17551 0.20113 0.21471 0.22042 Eigenvalues --- 0.22126 0.22985 0.23130 0.23295 0.23622 Eigenvalues --- 0.23882 0.23989 0.24510 0.24899 0.24957 Eigenvalues --- 0.25010 0.25096 0.25303 0.25767 0.25995 Eigenvalues --- 0.26444 0.26754 0.27108 0.31781 0.32890 Eigenvalues --- 0.33429 0.34600 0.34932 0.35153 0.35279 Eigenvalues --- 0.35354 0.35528 0.35544 0.35593 0.35695 Eigenvalues --- 0.35891 0.36041 0.36083 0.36405 0.36949 Eigenvalues --- 0.38741 0.40995 0.41390 0.41738 0.42159 Eigenvalues --- 0.42332 0.43588 0.43722 0.44982 0.45337 Eigenvalues --- 0.45400 0.46051 0.46424 0.46734 0.47551 Eigenvalues --- 0.48086 0.48741 0.49525 0.50895 0.52060 Eigenvalues --- 0.52817 0.53410 0.54227 0.54491 0.55041 Eigenvalues --- 0.59730 0.64314 1.30846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.26163526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52825 -0.06986 -0.29186 -0.11157 -0.07481 RFO-DIIS coefs: 0.00963 0.01021 Iteration 1 RMS(Cart)= 0.00301066 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37645 -0.00004 0.00004 -0.00009 -0.00005 3.37640 R2 3.17251 -0.00002 -0.00042 0.00022 -0.00020 3.17231 R3 2.58925 -0.00001 0.00002 -0.00011 -0.00008 2.58917 R4 2.64595 -0.00009 0.00022 -0.00031 -0.00009 2.64586 R5 1.82477 -0.00001 -0.00005 0.00001 -0.00004 1.82473 R6 2.68108 -0.00004 0.00046 -0.00021 0.00025 2.68133 R7 2.57679 0.00001 0.00010 -0.00001 0.00009 2.57688 R8 2.49945 0.00008 -0.00009 0.00017 0.00008 2.49953 R9 2.57467 0.00005 -0.00014 0.00020 0.00006 2.57473 R10 2.49544 -0.00001 -0.00003 -0.00001 -0.00004 2.49540 R11 2.55109 -0.00005 0.00001 -0.00009 -0.00008 2.55101 R12 2.74051 0.00002 -0.00000 0.00004 0.00004 2.74054 R13 2.54878 -0.00003 -0.00005 -0.00006 -0.00011 2.54867 R14 2.51562 0.00001 0.00012 -0.00001 0.00012 2.51574 R15 2.18470 -0.00000 0.00007 -0.00003 0.00003 2.18474 R16 2.03991 0.00002 -0.00010 0.00010 -0.00000 2.03991 R17 2.03718 0.00001 -0.00008 0.00007 -0.00001 2.03717 R18 2.95337 0.00001 0.00014 -0.00003 0.00010 2.95347 R19 2.05160 -0.00000 0.00000 0.00001 0.00001 2.05161 R20 2.06024 0.00001 -0.00005 0.00005 -0.00001 2.06024 R21 2.95619 -0.00003 0.00005 -0.00019 -0.00014 2.95605 R22 2.81334 -0.00008 0.00011 -0.00027 -0.00015 2.81319 R23 2.64695 -0.00001 -0.00018 0.00004 -0.00014 2.64682 R24 2.64070 0.00001 0.00033 -0.00015 0.00018 2.64088 R25 2.61727 0.00002 0.00001 0.00005 0.00006 2.61733 R26 2.04341 0.00002 -0.00006 0.00009 0.00003 2.04344 R27 2.62877 -0.00001 0.00011 -0.00005 0.00006 2.62883 R28 2.63649 0.00002 0.00016 -0.00011 0.00005 2.63655 R29 2.05538 0.00002 -0.00007 0.00008 0.00001 2.05539 R30 2.58568 0.00007 -0.00018 0.00014 -0.00005 2.58563 R31 2.59759 -0.00000 -0.00006 0.00003 -0.00003 2.59756 R32 2.04745 0.00002 -0.00003 0.00007 0.00004 2.04749 R33 2.67894 0.00001 0.00001 -0.00004 -0.00004 2.67890 R34 2.04022 0.00001 -0.00004 0.00004 0.00000 2.04023 R35 2.78529 -0.00004 0.00012 -0.00015 -0.00002 2.78527 R36 2.65126 -0.00001 0.00007 -0.00006 0.00001 2.65127 R37 2.65326 -0.00002 0.00002 -0.00005 -0.00003 2.65323 R38 2.62160 0.00001 0.00005 0.00000 0.00006 2.62165 R39 2.04484 0.00001 -0.00015 0.00010 -0.00005 2.04479 R40 2.64937 -0.00001 -0.00001 -0.00001 -0.00002 2.64935 R41 2.04506 0.00000 -0.00009 0.00005 -0.00004 2.04502 R42 2.65262 -0.00001 0.00007 -0.00005 0.00002 2.65265 R43 2.70196 0.00001 -0.00011 0.00008 -0.00003 2.70193 R44 2.61840 0.00002 -0.00004 0.00005 0.00002 2.61842 R45 2.04550 0.00000 -0.00009 0.00005 -0.00004 2.04546 R46 2.04393 0.00000 -0.00005 0.00004 -0.00001 2.04392 A1 1.55108 -0.00003 0.00017 -0.00022 -0.00005 1.55103 A2 1.92501 -0.00000 0.00002 -0.00005 -0.00003 1.92497 A3 1.79575 0.00006 -0.00050 0.00058 0.00007 1.79582 A4 1.79273 0.00006 -0.00043 0.00055 0.00012 1.79286 A5 1.90876 -0.00001 0.00016 -0.00020 -0.00003 1.90873 A6 2.11755 0.00003 -0.00000 0.00019 0.00019 2.11774 A7 2.25684 -0.00003 -0.00016 0.00001 -0.00016 2.25668 A8 1.96726 -0.00005 0.00029 -0.00031 -0.00002 1.96723 A9 2.00272 -0.00008 0.00056 -0.00070 -0.00015 2.00258 A10 2.15453 0.00003 -0.00031 0.00033 0.00002 2.15455 A11 2.12591 0.00004 -0.00025 0.00038 0.00013 2.12604 A12 1.92481 -0.00003 0.00021 -0.00023 -0.00002 1.92479 A13 2.21320 0.00002 0.00001 0.00012 0.00013 2.21332 A14 2.14518 0.00001 -0.00022 0.00011 -0.00011 2.14507 A15 1.96531 -0.00001 -0.00009 0.00007 -0.00002 1.96530 A16 1.87943 0.00000 0.00012 -0.00007 0.00004 1.87947 A17 1.89946 -0.00000 -0.00007 0.00003 -0.00003 1.89942 A18 1.92841 -0.00001 0.00033 -0.00019 0.00013 1.92855 A19 1.88105 0.00002 -0.00007 0.00010 0.00002 1.88107 A20 1.90967 -0.00000 -0.00023 0.00007 -0.00015 1.90952 A21 1.82727 0.00000 -0.00003 0.00008 0.00005 1.82732 A22 1.96144 -0.00002 0.00052 -0.00039 0.00013 1.96157 A23 1.94581 0.00002 -0.00058 0.00027 -0.00032 1.94549 A24 1.95244 0.00001 0.00013 -0.00004 0.00009 1.95254 A25 1.91130 -0.00001 -0.00047 0.00029 -0.00018 1.91112 A26 1.86659 -0.00000 0.00038 -0.00018 0.00020 1.86680 A27 2.09666 -0.00003 0.00013 -0.00006 0.00007 2.09673 A28 2.14486 0.00001 0.00027 -0.00019 0.00007 2.14494 A29 2.04119 0.00002 -0.00039 0.00026 -0.00013 2.04106 A30 2.06767 0.00001 0.00032 -0.00008 0.00025 2.06791 A31 2.14562 0.00000 0.00001 0.00004 0.00004 2.14566 A32 2.06900 -0.00001 -0.00031 0.00003 -0.00028 2.06872 A33 2.05412 0.00001 -0.00012 0.00011 -0.00001 2.05411 A34 2.08407 -0.00000 0.00037 -0.00014 0.00023 2.08430 A35 2.14457 -0.00000 -0.00027 0.00005 -0.00022 2.14435 A36 2.08414 0.00001 0.00026 -0.00020 0.00006 2.08419 A37 2.06360 -0.00001 -0.00037 0.00016 -0.00020 2.06340 A38 2.13496 0.00000 0.00012 0.00003 0.00014 2.13510 A39 2.03772 -0.00000 -0.00040 0.00042 0.00002 2.03774 A40 2.02879 0.00001 -0.00011 0.00011 0.00000 2.02879 A41 2.06446 0.00002 -0.00036 0.00039 0.00002 2.06448 A42 2.18936 -0.00003 0.00044 -0.00045 -0.00001 2.18934 A43 2.23805 -0.00001 0.00026 -0.00024 0.00002 2.23808 A44 2.03713 0.00002 -0.00021 0.00024 0.00003 2.03716 A45 2.00799 -0.00001 -0.00006 -0.00000 -0.00006 2.00793 A46 1.95910 0.00006 -0.00031 0.00037 0.00006 1.95917 A47 2.19541 -0.00003 0.00025 -0.00028 -0.00003 2.19538 A48 2.12756 -0.00003 0.00007 -0.00008 -0.00001 2.12754 A49 1.95895 0.00002 0.00011 0.00002 0.00014 1.95909 A50 2.09679 -0.00002 -0.00008 -0.00009 -0.00016 2.09663 A51 2.22742 0.00001 -0.00004 0.00006 0.00002 2.22745 A52 1.98832 0.00000 -0.00027 0.00014 -0.00013 1.98819 A53 2.11323 -0.00003 0.00019 -0.00023 -0.00003 2.11319 A54 2.18159 0.00003 0.00007 0.00009 0.00016 2.18175 A55 2.11840 -0.00002 -0.00002 -0.00003 -0.00005 2.11835 A56 2.08527 0.00001 -0.00002 0.00004 0.00001 2.08528 A57 2.07952 0.00001 0.00004 -0.00001 0.00003 2.07955 A58 2.10550 -0.00001 -0.00001 -0.00001 -0.00002 2.10548 A59 2.11098 -0.00000 0.00010 -0.00006 0.00004 2.11102 A60 2.06668 0.00001 -0.00009 0.00007 -0.00002 2.06666 A61 2.08987 0.00000 -0.00011 0.00007 -0.00004 2.08983 A62 2.09723 -0.00000 -0.00000 0.00000 0.00000 2.09723 A63 2.09608 -0.00000 0.00011 -0.00007 0.00004 2.09612 A64 2.09587 -0.00000 0.00015 -0.00009 0.00006 2.09593 A65 2.09333 0.00000 -0.00008 0.00006 -0.00002 2.09331 A66 2.09399 -0.00000 -0.00007 0.00003 -0.00004 2.09394 A67 2.08995 -0.00000 -0.00009 0.00005 -0.00004 2.08991 A68 2.09481 -0.00000 0.00011 -0.00008 0.00003 2.09485 A69 2.09842 0.00000 -0.00002 0.00003 0.00001 2.09843 A70 2.10566 -0.00000 0.00001 -0.00001 0.00000 2.10566 A71 2.08492 0.00000 0.00009 -0.00004 0.00005 2.08497 A72 2.09260 -0.00000 -0.00010 0.00005 -0.00005 2.09255 A73 3.14225 0.00000 0.00019 -0.00011 0.00008 3.14232 A74 3.14260 -0.00007 0.00045 -0.00278 -0.00232 3.14027 D1 -0.00818 -0.00000 -0.00005 0.00006 0.00001 -0.00817 D2 3.08313 0.00000 0.00021 0.00025 0.00046 3.08359 D3 0.00275 0.00000 -0.00013 0.00012 -0.00002 0.00273 D4 3.13809 0.00000 -0.00001 -0.00005 -0.00006 3.13803 D5 -2.81783 0.00002 0.00372 -0.00004 0.00368 -2.81415 D6 -0.69501 0.00002 0.00415 -0.00025 0.00390 -0.69111 D7 1.40043 0.00001 0.00459 -0.00057 0.00402 1.40445 D8 0.00216 -0.00001 0.00003 -0.00016 -0.00013 0.00203 D9 3.13609 -0.00000 0.00016 -0.00012 0.00004 3.13613 D10 -0.00221 -0.00000 -0.00001 -0.00005 -0.00005 -0.00227 D11 -3.14085 0.00000 0.00035 -0.00011 0.00024 -3.14061 D12 -0.00028 -0.00001 0.00003 -0.00030 -0.00026 -0.00054 D13 -3.13442 -0.00001 0.00016 -0.00006 0.00010 -3.13432 D14 -0.00119 0.00001 -0.00004 0.00028 0.00024 -0.00094 D15 -3.13526 0.00001 -0.00017 0.00024 0.00008 -3.13518 D16 0.00166 0.00001 -0.00002 0.00022 0.00021 0.00187 D17 3.14043 0.00000 -0.00035 0.00028 -0.00007 3.14036 D18 3.13503 0.00000 -0.00015 -0.00004 -0.00020 3.13484 D19 -0.00938 -0.00000 -0.00049 0.00002 -0.00047 -0.00986 D20 1.76097 -0.00002 -0.00132 -0.00043 -0.00175 1.75921 D21 -0.36927 -0.00001 -0.00176 -0.00018 -0.00194 -0.37122 D22 -2.43773 -0.00001 -0.00152 -0.00025 -0.00176 -2.43950 D23 -1.37155 -0.00001 -0.00117 -0.00014 -0.00131 -1.37285 D24 2.78140 -0.00000 -0.00161 0.00011 -0.00149 2.77990 D25 0.71294 0.00000 -0.00136 0.00005 -0.00132 0.71162 D26 0.01165 -0.00000 0.00023 -0.00023 -0.00000 0.01164 D27 -3.08190 -0.00000 -0.00002 -0.00041 -0.00043 -3.08233 D28 -0.00970 0.00000 -0.00034 0.00033 -0.00001 -0.00971 D29 -3.14121 -0.00000 -0.00030 0.00002 -0.00029 -3.14150 D30 1.14323 -0.00001 0.00067 -0.00021 0.00046 1.14369 D31 -0.98548 0.00001 -0.00002 0.00024 0.00022 -0.98527 D32 -3.05173 0.00001 -0.00027 0.00029 0.00002 -3.05170 D33 -3.03764 -0.00001 0.00099 -0.00039 0.00059 -3.03705 D34 1.11683 0.00000 0.00030 0.00005 0.00036 1.11718 D35 -0.94942 0.00001 0.00005 0.00011 0.00016 -0.94926 D36 -0.95191 -0.00001 0.00085 -0.00036 0.00050 -0.95141 D37 -3.08063 0.00001 0.00017 0.00009 0.00026 -3.08037 D38 1.13631 0.00001 -0.00008 0.00015 0.00006 1.13638 D39 -0.02542 0.00000 -0.00018 0.00021 0.00003 -0.02539 D40 -3.13323 -0.00000 -0.00035 -0.00015 -0.00050 -3.13372 D41 2.02435 0.00000 0.00021 0.00003 0.00024 2.02460 D42 -1.08346 -0.00000 0.00005 -0.00033 -0.00028 -1.08374 D43 -2.16618 -0.00000 -0.00004 0.00025 0.00021 -2.16597 D44 1.00920 -0.00001 -0.00021 -0.00011 -0.00032 1.00888 D45 0.11288 0.00000 -0.00078 -0.00038 -0.00116 0.11172 D46 -3.03512 -0.00000 -0.00104 -0.00024 -0.00128 -3.03640 D47 -1.90095 -0.00001 -0.00012 -0.00081 -0.00093 -1.90189 D48 1.23423 -0.00001 -0.00038 -0.00067 -0.00105 1.23318 D49 2.26336 -0.00002 -0.00024 -0.00082 -0.00106 2.26229 D50 -0.88464 -0.00002 -0.00050 -0.00068 -0.00118 -0.88582 D51 -3.12439 -0.00001 -0.00039 -0.00019 -0.00059 -3.12498 D52 -0.02922 -0.00000 0.00025 -0.00049 -0.00024 -0.02945 D53 -0.01462 0.00000 -0.00023 0.00014 -0.00009 -0.01471 D54 3.08055 0.00000 0.00042 -0.00016 0.00026 3.08082 D55 0.05046 -0.00001 0.00159 -0.00098 0.00061 0.05107 D56 -3.12851 0.00001 0.00053 0.00057 0.00109 -3.12742 D57 -3.05836 -0.00001 0.00142 -0.00133 0.00009 -3.05826 D58 0.04586 0.00001 0.00036 0.00022 0.00058 0.04644 D59 3.13750 -0.00001 0.00042 -0.00080 -0.00038 3.13713 D60 -0.03580 -0.00000 -0.00016 -0.00021 -0.00037 -0.03617 D61 0.04025 -0.00002 -0.00021 -0.00051 -0.00072 0.03953 D62 -3.13305 -0.00001 -0.00078 0.00007 -0.00071 -3.13376 D63 -3.11547 0.00001 -0.00012 0.00051 0.00038 -3.11509 D64 0.05895 0.00001 -0.00038 0.00083 0.00045 0.05940 D65 0.05835 0.00000 0.00047 -0.00010 0.00038 0.05873 D66 -3.05041 0.00000 0.00021 0.00023 0.00045 -3.04997 D67 -0.02762 0.00001 -0.00036 0.00043 0.00008 -0.02755 D68 3.07974 0.00000 -0.00010 0.00009 -0.00000 3.07974 D69 3.07925 0.00001 -0.00114 0.00106 -0.00008 3.07918 D70 -0.02427 -0.00001 -0.00007 -0.00051 -0.00057 -0.02484 D71 0.05644 -0.00001 -0.00097 -0.00004 -0.00101 0.05543 D72 -3.13997 -0.00000 -0.00070 0.00018 -0.00052 -3.14049 D73 -3.07883 -0.00001 -0.00071 -0.00019 -0.00090 -3.07973 D74 0.00794 -0.00000 -0.00044 0.00004 -0.00041 0.00753 D75 0.00326 -0.00001 0.00030 -0.00028 0.00002 0.00328 D76 3.13430 0.00000 0.00027 0.00004 0.00031 3.13461 D77 -3.13151 -0.00000 0.00016 -0.00010 0.00006 -3.13145 D78 -0.00046 0.00000 0.00013 0.00023 0.00035 -0.00011 D79 -3.02865 -0.00001 -0.00227 -0.00036 -0.00263 -3.03128 D80 0.11115 -0.00001 -0.00240 -0.00027 -0.00267 0.10848 D81 0.12420 -0.00002 -0.00223 -0.00071 -0.00294 0.12126 D82 -3.01918 -0.00002 -0.00236 -0.00062 -0.00299 -3.02217 D83 3.14094 0.00000 -0.00015 0.00014 -0.00001 3.14093 D84 0.00720 -0.00000 -0.00029 0.00008 -0.00022 0.00699 D85 0.00114 0.00000 -0.00001 0.00005 0.00003 0.00117 D86 -3.13260 -0.00000 -0.00016 -0.00002 -0.00017 -3.13278 D87 3.14085 -0.00000 0.00013 -0.00010 0.00003 3.14089 D88 0.00209 -0.00000 0.00014 -0.00013 0.00001 0.00210 D89 -0.00249 0.00000 -0.00000 -0.00001 -0.00001 -0.00250 D90 -3.14125 -0.00000 0.00001 -0.00004 -0.00003 -3.14128 D91 0.00061 -0.00000 0.00004 -0.00010 -0.00006 0.00055 D92 -3.13911 -0.00000 -0.00004 -0.00000 -0.00005 -3.13915 D93 3.13455 0.00000 0.00018 -0.00004 0.00014 3.13469 D94 -0.00517 0.00000 0.00010 0.00005 0.00015 -0.00502 D95 -0.00105 0.00000 -0.00005 0.00011 0.00006 -0.00099 D96 3.14078 0.00000 -0.00006 0.00015 0.00009 3.14087 D97 3.13867 0.00000 0.00003 0.00002 0.00005 3.13872 D98 -0.00269 0.00000 0.00002 0.00006 0.00008 -0.00261 D99 -0.00029 -0.00000 0.00004 -0.00008 -0.00004 -0.00032 D100 3.14093 -0.00000 0.00010 -0.00003 0.00007 3.14100 D101 3.14107 -0.00000 0.00005 -0.00011 -0.00006 3.14101 D102 -0.00090 -0.00000 0.00010 -0.00007 0.00004 -0.00086 D103 0.00207 0.00000 -0.00002 0.00003 0.00001 0.00208 D104 3.14082 0.00000 -0.00003 0.00005 0.00003 3.14085 D105 -3.13915 -0.00000 -0.00007 -0.00002 -0.00009 -3.13924 D106 -0.00039 -0.00000 -0.00008 0.00000 -0.00007 -0.00047 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.017776 0.001800 NO RMS Displacement 0.003011 0.001200 NO Predicted change in Energy=-5.612451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106995 5.351359 7.709586 2 9 0 -0.400374 7.463648 1.397642 3 9 0 2.909651 10.179121 4.789070 4 8 0 2.648106 5.927138 5.019118 5 1 0 1.714936 5.727856 4.871204 6 7 0 5.325773 6.026034 1.712844 7 7 0 4.966613 8.099443 2.538871 8 7 0 4.768195 7.159865 3.505409 9 7 0 1.847710 7.738485 8.744372 10 7 0 0.003403 9.112372 16.005780 11 6 0 5.296881 7.370739 1.488321 12 6 0 4.987026 5.932380 2.987990 13 6 0 4.372812 7.532761 4.849953 14 6 0 2.844208 7.329816 5.104645 15 6 0 1.971822 8.117446 4.072397 16 6 0 1.143162 7.426047 3.179609 17 6 0 0.400614 8.156621 2.266816 18 6 0 0.410455 9.547116 2.226350 19 6 0 1.249849 10.251846 3.089691 20 6 0 2.000320 9.510188 3.960815 21 6 0 2.492411 7.847787 6.455238 22 6 0 2.145608 7.132713 7.576774 23 6 0 1.705620 5.514263 9.331449 24 6 0 1.608374 6.872236 9.726519 25 6 0 1.264206 7.335684 11.082669 26 6 0 1.139193 6.436243 12.152134 27 6 0 0.815354 6.889354 13.422753 28 6 0 0.610141 8.258889 13.641380 29 6 0 0.733258 9.167418 12.578437 30 6 0 1.058584 8.705286 11.313326 31 6 0 0.275338 8.730436 14.949006 32 1 0 5.530020 7.819873 0.534808 33 1 0 4.891760 5.027599 3.566292 34 1 0 1.088724 6.346673 3.143637 35 1 0 -0.266546 10.046452 1.536890 36 1 0 2.514020 8.923207 6.585419 37 1 0 1.548229 4.637490 9.941466 38 1 0 1.299274 5.375707 12.009007 39 1 0 0.723098 6.189086 14.242645 40 1 0 0.574060 10.224505 12.748246 41 1 0 1.153400 9.403090 10.492396 42 1 0 4.648213 8.572375 4.998363 43 1 0 4.914503 6.909352 5.561665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.112615 0.000000 3 F 5.699206 5.461853 0.000000 4 O 2.804093 4.976864 4.266226 0.000000 5 H 2.889961 4.421893 4.609539 0.965608 0.000000 6 N 6.839344 5.912262 5.705168 4.255717 4.806484 7 N 6.516569 5.523693 3.690467 4.030634 4.651624 8 N 5.294127 5.590087 3.770661 2.881963 3.638466 9 N 2.614648 7.687903 4.767477 4.218902 4.365970 10 N 9.348644 14.706427 11.636099 11.740822 11.762784 11 C 7.277183 5.698734 4.947809 4.643976 5.193581 12 C 5.561081 5.822204 5.059069 3.097750 3.780859 13 C 4.250875 5.891225 3.024528 2.362468 3.212855 14 C 3.353132 4.928194 2.867474 1.418900 1.973836 15 C 4.571504 3.634430 2.375636 2.480139 2.532631 16 C 5.074839 2.357822 3.645581 2.809871 2.464198 17 C 6.356491 1.370130 4.092376 4.194876 3.795942 18 C 7.109746 2.384332 3.634961 5.090272 4.825315 19 C 6.789175 3.655176 2.376577 4.937703 4.884319 20 C 5.600047 4.064666 1.400129 3.791818 3.900806 21 C 2.820299 5.839096 2.895742 2.403243 2.758214 22 C 1.786715 6.691279 4.199483 2.871850 3.078833 23 C 1.678713 8.436859 6.621464 4.433389 4.465366 24 C 2.574822 8.588074 6.083355 4.912624 4.989494 25 C 4.003190 9.827866 7.099437 6.376977 6.431996 26 C 4.674382 10.912603 8.447388 7.308620 7.337931 27 C 6.055910 12.100045 9.473602 8.654821 8.676827 28 C 6.773513 12.311078 9.345503 9.161537 9.194710 29 C 6.336811 11.366536 8.150735 8.444487 8.496807 30 C 5.033382 10.099060 6.940069 7.061285 7.127189 31 C 8.196482 13.627207 10.595404 10.587312 10.613671 32 H 8.323947 6.003411 5.525498 5.656581 6.142941 33 H 5.002661 6.216434 5.653506 2.820259 3.505049 34 H 4.782825 2.552164 4.550921 2.474896 1.938960 35 H 8.110472 2.590014 4.547802 6.131056 5.804669 36 H 3.766632 6.126747 2.227266 3.383446 3.713130 37 H 2.408966 9.207667 7.688324 5.205999 5.188858 38 H 4.374703 10.947573 8.820067 7.140166 7.158562 39 H 6.730366 12.956882 10.491496 9.425907 9.435062 40 H 7.175342 11.722118 8.294910 9.083416 9.141622 41 H 5.006984 9.428159 6.017854 6.653807 6.739471 42 H 4.917668 6.299420 2.376560 3.316344 4.087979 43 H 3.863031 6.774529 3.912509 2.528964 3.479928 6 7 8 9 10 6 N 0.000000 7 N 2.260607 0.000000 8 N 2.193115 1.362488 0.000000 9 N 8.029433 6.954573 6.025842 0.000000 10 N 15.560884 14.388089 13.519423 7.616894 0.000000 11 C 1.363627 1.320508 2.095858 8.042530 15.550266 12 C 1.322694 2.213207 1.349936 6.800974 14.297261 13 C 3.608298 2.452514 1.450234 4.645962 12.084675 14 C 4.400264 3.417619 2.507622 3.795738 11.405368 15 C 4.603312 3.364639 3.009674 4.688962 12.135492 16 C 4.648190 3.934816 3.649365 5.617881 12.986662 17 C 5.394764 4.574454 4.647947 6.650388 13.777894 18 C 6.068118 4.790824 5.130776 6.915306 13.792294 19 C 6.030452 4.330193 4.702333 6.216899 13.026026 20 C 5.315199 3.579248 3.659583 5.103395 12.215855 21 C 5.816961 4.639282 3.788657 2.380697 9.950235 22 C 6.761942 5.854323 4.843007 1.348699 8.919430 23 C 8.450476 7.965948 6.784549 2.304780 7.771141 24 C 8.874351 8.027832 6.983510 1.331271 6.857351 25 C 10.295880 9.342785 8.350073 2.443432 5.383610 26 C 11.254976 10.479990 9.405272 3.716272 4.827243 27 C 12.578202 11.711369 10.679506 4.865597 3.503298 28 C 13.019708 11.927697 11.010684 5.077705 2.585914 29 C 12.207400 10.947819 10.130688 4.240744 3.504625 30 C 10.842350 9.624489 8.781408 2.856038 4.826825 31 C 14.422782 13.282230 12.393884 6.477175 1.156112 32 H 2.155770 2.100442 3.136950 8.997942 16.479230 33 H 2.149537 3.239973 2.136711 6.589967 13.975774 34 H 4.483588 4.298368 3.785587 5.820776 13.200823 35 H 6.889757 5.672809 6.128301 7.857772 14.501522 36 H 6.327839 4.802952 4.204420 2.551198 9.751009 37 H 9.160137 8.858266 7.625837 3.337498 7.693306 38 H 11.074592 10.514351 9.355630 4.067105 5.622823 39 H 13.349424 12.595047 11.514924 5.822062 3.488869 40 H 12.727374 11.315553 10.602492 4.881955 3.489128 41 H 10.290468 8.916201 8.180268 2.511685 5.639540 42 H 4.211600 2.524706 2.058760 4.750871 11.959477 43 H 3.970241 3.249049 2.076620 4.496922 11.749542 11 12 13 14 15 11 C 0.000000 12 C 2.100927 0.000000 13 C 3.490089 2.530885 0.000000 14 C 4.369791 3.320350 1.562909 0.000000 15 C 4.276802 3.878389 2.590599 1.564274 0.000000 16 C 4.485186 4.128322 3.637592 2.570716 1.400636 17 C 5.019671 5.148060 4.779138 3.835106 2.393816 18 C 5.399857 5.881446 5.161511 4.373117 2.808864 19 C 5.219543 5.712672 4.499427 3.891051 2.458174 20 C 4.643035 4.761040 3.213955 2.602790 1.397496 21 C 5.723888 4.681207 2.492407 1.488676 2.453907 22 C 6.859769 5.529140 3.543449 2.576493 3.644250 23 C 8.823735 7.154153 5.592142 4.739038 5.874099 24 C 9.039994 7.596472 5.644405 4.806078 5.801011 25 C 10.407459 9.019561 6.967713 6.183301 7.089131 26 C 11.483751 9.951945 8.061048 7.305659 8.294688 27 C 12.757213 11.278427 9.303891 8.573283 9.501304 28 C 13.055695 11.750084 9.590315 8.872997 9.666416 29 C 12.126227 10.978920 8.697582 7.980630 8.659631 30 C 10.783084 9.614202 7.357589 6.605157 7.321927 31 C 14.431032 13.156557 10.964241 10.269969 11.025172 32 H 1.079473 3.142543 4.476833 5.323265 5.026316 33 H 3.157910 1.078025 2.862329 3.443720 4.281277 34 H 4.636525 3.923344 3.886329 2.809600 2.185885 35 H 6.173615 6.828711 6.230463 5.457635 3.893604 36 H 6.011229 5.291719 2.898326 2.200138 2.694161 37 H 9.642546 7.864661 6.502643 5.685333 6.836336 38 H 11.430041 9.761564 8.084032 7.339998 8.423730 39 H 13.601050 12.038033 10.166049 9.450049 10.426496 40 H 12.539335 11.539463 9.168372 8.482773 9.036802 41 H 10.117916 9.113650 6.760171 6.015409 6.598414 42 H 3.766309 3.335560 1.085665 2.193099 2.868352 43 H 4.117186 2.753822 1.090230 2.161430 3.512376 16 17 18 19 20 16 C 0.000000 17 C 1.385030 0.000000 18 C 2.438133 1.391118 0.000000 19 C 2.829241 2.405887 1.395201 0.000000 20 C 2.385088 2.694594 2.353169 1.368254 0.000000 21 C 3.567644 4.691895 5.010564 4.318607 3.037743 22 C 4.519514 5.682345 6.121040 5.537625 4.329973 23 C 6.466561 7.654680 8.271867 7.849328 6.700595 24 C 6.586741 7.665213 8.052485 7.456392 6.352618 25 C 7.904504 8.896010 9.168081 8.508343 7.482723 26 C 9.026956 10.061049 10.427357 9.833562 8.791382 27 C 10.262432 11.235342 11.514646 10.875077 9.889449 28 C 10.508396 11.376953 11.489226 10.757287 9.859599 29 C 9.567569 10.366383 10.364077 9.564473 8.717016 30 C 8.234134 9.086986 9.148874 8.369982 7.456150 31 C 11.873215 12.695782 12.749556 11.996153 11.150064 32 H 5.137566 5.424395 5.661681 5.546331 5.201294 33 H 4.466997 5.625817 6.504120 6.386190 5.348802 34 H 1.081344 2.125611 3.397690 3.908867 3.392140 35 H 3.398871 2.132921 1.087668 2.180099 3.361796 36 H 3.964880 4.868724 4.880136 3.947597 2.738062 37 H 7.325492 8.520654 9.215311 8.863229 7.727597 38 H 9.065679 10.171104 10.671974 10.165302 9.075175 39 H 11.139897 12.140662 12.480603 11.881577 10.880122 40 H 9.985693 10.684878 10.544948 9.682206 8.931037 41 H 7.575332 8.353474 8.300616 7.451827 6.587131 42 H 4.111851 5.067179 5.156818 4.244117 2.994551 43 H 4.490454 5.725986 6.194238 5.541896 4.221319 21 22 23 24 25 21 C 0.000000 22 C 1.374571 0.000000 23 C 3.786418 2.427313 0.000000 24 C 3.526258 2.231114 1.417613 0.000000 25 C 4.814961 3.620686 2.564994 1.473899 0.000000 26 C 6.023145 4.736228 3.021117 2.508750 1.402989 27 C 7.230310 6.000356 4.407065 3.780387 2.424185 28 C 7.439931 6.356522 5.225758 4.271465 2.797697 29 C 6.506121 5.581343 4.983368 3.763924 2.423732 30 C 5.137332 4.197193 3.811708 2.486020 1.404027 31 C 8.822616 7.771771 6.629209 5.701250 4.227499 32 H 6.654272 7.843196 9.865230 10.038171 11.388107 33 H 4.696419 5.296869 6.604950 7.220229 8.659234 34 H 3.897485 4.624670 6.273953 6.624243 8.002323 35 H 6.052778 7.126609 9.229589 8.981146 10.040585 36 H 1.083485 2.079515 4.451414 3.859169 4.930266 37 H 4.832315 3.489235 1.079641 2.245865 2.943343 38 H 6.195087 4.842317 2.711758 2.746797 2.168143 39 H 8.156314 6.880974 5.053770 4.652505 3.404840 40 H 6.995056 6.226802 5.928010 4.630156 3.405250 41 H 4.528858 3.826217 4.095817 2.683055 2.152874 42 H 2.700925 3.870900 6.065190 5.872526 7.071046 43 H 2.746938 3.431813 5.143391 5.317695 6.632339 26 27 28 29 30 26 C 0.000000 27 C 1.387320 0.000000 28 C 2.412424 1.401975 0.000000 29 C 2.793892 2.430881 1.403719 0.000000 30 C 2.420465 2.794002 2.412510 1.385608 0.000000 31 C 3.719148 2.451661 1.429802 2.453617 3.719176 32 H 12.496241 13.754747 14.006433 13.033565 11.702741 33 H 9.475374 10.827421 11.414066 10.754069 9.393358 34 H 9.009084 10.297061 10.681209 9.853853 8.503399 35 H 11.300138 12.345506 12.267136 11.121514 9.956576 36 H 6.250076 7.332882 7.338437 6.256758 4.951656 37 H 2.879214 4.210387 5.261549 5.304530 4.320731 38 H 1.082057 2.126967 3.384123 3.875783 3.409985 39 H 2.145801 1.082178 2.158325 3.411766 3.876174 40 H 3.876294 3.411218 2.159313 1.082410 2.145177 41 H 3.399576 3.875582 3.394175 2.140942 1.081595 42 H 8.249408 9.407111 9.544949 8.552104 7.265113 43 H 7.609933 8.865672 9.253679 8.474478 7.153678 31 32 33 34 35 31 C 0.000000 32 H 15.369121 0.000000 33 H 12.829206 4.170620 0.000000 34 H 12.071067 5.357370 4.047429 0.000000 35 H 13.487416 6.289833 7.477665 4.255203 0.000000 36 H 8.660164 6.850072 5.472160 4.529443 5.872041 37 H 6.591503 10.698945 7.209315 7.024452 10.158108 38 H 4.576707 12.471182 9.181861 8.920869 11.572937 39 H 2.675424 14.617481 11.520040 11.106147 13.315212 40 H 2.676718 13.398204 11.399941 10.370679 11.244235 41 H 4.591822 10.991584 9.005064 7.959279 9.090173 42 H 10.870249 4.611633 3.830872 4.589523 6.189472 43 H 10.628281 5.145600 2.742814 4.560708 7.272103 36 37 38 39 40 36 H 0.000000 37 H 5.528397 0.000000 38 H 6.593608 2.209450 0.000000 39 H 8.325619 4.646336 2.445957 0.000000 40 H 6.590695 6.327855 4.958150 4.305815 0.000000 41 H 4.164858 4.813559 4.305949 4.957757 2.469660 42 H 2.682650 7.037577 8.401381 10.321984 8.910048 43 H 3.296363 5.972923 7.549183 9.666751 9.026441 41 42 43 41 H 0.000000 42 H 6.564161 0.000000 43 H 6.684066 1.775913 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068972 0.0580051 0.0547611 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 2788.4595617934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.002268 -0.001679 0.000963 Rot= 1.000000 0.000031 -0.000013 -0.000101 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3401. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1315 956. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3401. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3021 861. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -1755.13389528 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019514 0.000016309 -0.000058648 2 9 0.000004084 0.000024222 -0.000009537 3 9 -0.000048168 -0.000047622 -0.000031940 4 8 0.000010011 0.000104649 -0.000021136 5 1 0.000003889 0.000000494 -0.000005811 6 7 -0.000000444 0.000029362 -0.000004466 7 7 -0.000001132 -0.000000329 0.000004182 8 7 0.000005470 -0.000002858 -0.000022816 9 7 -0.000018539 0.000048180 0.000039688 10 7 0.000058736 -0.000014940 -0.000028149 11 6 -0.000011308 -0.000013230 -0.000010141 12 6 -0.000000364 0.000006269 0.000050259 13 6 0.000000809 0.000000411 -0.000005916 14 6 -0.000004516 -0.000099527 0.000064889 15 6 -0.000016928 0.000073062 -0.000009102 16 6 -0.000015340 -0.000047944 0.000004064 17 6 0.000015579 0.000051960 0.000052286 18 6 -0.000003693 -0.000069634 -0.000020027 19 6 -0.000054223 0.000044286 -0.000065277 20 6 0.000118586 -0.000038300 0.000130036 21 6 0.000004940 0.000033818 -0.000073364 22 6 -0.000023795 -0.000080279 0.000035601 23 6 0.000006769 -0.000012553 0.000028113 24 6 -0.000013768 0.000022634 -0.000012636 25 6 0.000018870 0.000005498 -0.000024886 26 6 -0.000018228 0.000023338 0.000006818 27 6 0.000011506 0.000014348 -0.000040111 28 6 0.000044645 0.000002081 -0.000005196 29 6 0.000009276 -0.000034725 0.000012089 30 6 0.000003137 -0.000009181 -0.000000111 31 6 -0.000104838 0.000017176 0.000043305 32 1 0.000004083 0.000006515 -0.000010618 33 1 -0.000004403 -0.000021735 -0.000008057 34 1 -0.000008507 -0.000018451 -0.000018441 35 1 -0.000007717 0.000029140 -0.000003292 36 1 0.000015147 0.000011202 0.000016176 37 1 -0.000000953 -0.000012885 0.000002852 38 1 0.000002289 -0.000026633 -0.000009564 39 1 0.000000471 -0.000011252 0.000014196 40 1 0.000001975 0.000010774 0.000009755 41 1 0.000004142 0.000001038 -0.000005620 42 1 -0.000014116 0.000004342 0.000002615 43 1 0.000007051 -0.000019032 -0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130036 RMS 0.000034405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102627 RMS 0.000018924 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.16D-07 DEPred=-5.61D-07 R= 5.63D-01 Trust test= 5.63D-01 RLast= 1.08D-02 DXMaxT set to 4.09D-01 ITU= 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00220 0.00323 0.00772 0.01035 0.01081 Eigenvalues --- 0.01194 0.01449 0.01514 0.01606 0.01721 Eigenvalues --- 0.01758 0.01773 0.01962 0.02034 0.02049 Eigenvalues --- 0.02051 0.02108 0.02120 0.02120 0.02130 Eigenvalues --- 0.02155 0.02157 0.02186 0.02189 0.02192 Eigenvalues --- 0.02247 0.02282 0.02290 0.02344 0.02409 Eigenvalues --- 0.02441 0.02477 0.02500 0.03209 0.03958 Eigenvalues --- 0.04223 0.04905 0.05471 0.06918 0.07446 Eigenvalues --- 0.07791 0.08669 0.09439 0.12122 0.12973 Eigenvalues --- 0.15752 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16014 0.16044 0.16151 Eigenvalues --- 0.16264 0.17573 0.20037 0.21403 0.22042 Eigenvalues --- 0.22157 0.22985 0.23226 0.23549 0.23618 Eigenvalues --- 0.23904 0.24023 0.24476 0.24917 0.24957 Eigenvalues --- 0.25011 0.25110 0.25344 0.25767 0.26048 Eigenvalues --- 0.26489 0.27067 0.27337 0.31957 0.32786 Eigenvalues --- 0.33903 0.34602 0.34891 0.35148 0.35235 Eigenvalues --- 0.35333 0.35526 0.35543 0.35609 0.35696 Eigenvalues --- 0.35868 0.36053 0.36092 0.36375 0.36714 Eigenvalues --- 0.38597 0.40995 0.41392 0.41660 0.42158 Eigenvalues --- 0.42438 0.43731 0.44564 0.44883 0.45377 Eigenvalues --- 0.45513 0.46055 0.46441 0.46842 0.48011 Eigenvalues --- 0.48153 0.48719 0.49562 0.50916 0.52156 Eigenvalues --- 0.52761 0.53393 0.54221 0.54429 0.55969 Eigenvalues --- 0.59496 0.63805 1.31106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.52858265D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91429 0.33338 -0.05973 -0.12860 -0.04429 RFO-DIIS coefs: -0.02195 0.01373 -0.00683 Iteration 1 RMS(Cart)= 0.00133904 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37640 -0.00003 0.00005 -0.00014 -0.00009 3.37631 R2 3.17231 0.00003 -0.00010 0.00010 0.00000 3.17231 R3 2.58917 -0.00001 -0.00002 -0.00000 -0.00002 2.58915 R4 2.64586 -0.00007 0.00008 -0.00021 -0.00013 2.64573 R5 1.82473 -0.00000 -0.00002 0.00000 -0.00001 1.82472 R6 2.68133 -0.00010 0.00019 -0.00028 -0.00009 2.68124 R7 2.57688 -0.00001 0.00003 -0.00002 0.00001 2.57689 R8 2.49953 0.00002 -0.00004 0.00008 0.00004 2.49957 R9 2.57473 0.00000 -0.00003 0.00006 0.00002 2.57475 R10 2.49540 0.00000 -0.00001 0.00000 -0.00001 2.49539 R11 2.55101 -0.00001 0.00001 -0.00005 -0.00004 2.55097 R12 2.74054 -0.00000 -0.00001 0.00002 0.00001 2.74055 R13 2.54867 0.00002 -0.00002 0.00000 -0.00001 2.54866 R14 2.51574 -0.00003 0.00005 -0.00005 0.00000 2.51574 R15 2.18474 -0.00004 0.00002 -0.00003 -0.00001 2.18473 R16 2.03991 0.00001 -0.00003 0.00005 0.00002 2.03993 R17 2.03717 0.00002 -0.00003 0.00005 0.00002 2.03719 R18 2.95347 -0.00000 0.00003 -0.00001 0.00002 2.95349 R19 2.05161 0.00000 0.00001 -0.00001 0.00000 2.05161 R20 2.06024 0.00001 -0.00001 0.00002 0.00001 2.06025 R21 2.95605 -0.00002 -0.00003 -0.00002 -0.00006 2.95599 R22 2.81319 -0.00004 0.00005 -0.00016 -0.00011 2.81308 R23 2.64682 0.00004 -0.00005 0.00006 0.00001 2.64683 R24 2.64088 -0.00006 0.00007 -0.00009 -0.00002 2.64086 R25 2.61733 0.00001 0.00002 0.00000 0.00002 2.61735 R26 2.04344 0.00002 -0.00002 0.00007 0.00004 2.04349 R27 2.62883 -0.00004 0.00003 -0.00007 -0.00004 2.62879 R28 2.63655 -0.00000 0.00003 -0.00002 0.00001 2.63656 R29 2.05539 0.00002 -0.00002 0.00006 0.00004 2.05543 R30 2.58563 0.00008 -0.00009 0.00018 0.00010 2.58572 R31 2.59756 0.00001 -0.00001 0.00003 0.00001 2.59758 R32 2.04749 0.00001 -0.00000 0.00003 0.00003 2.04752 R33 2.67890 0.00003 -0.00002 0.00004 0.00003 2.67893 R34 2.04023 0.00001 -0.00001 0.00003 0.00002 2.04024 R35 2.78527 -0.00003 0.00005 -0.00011 -0.00006 2.78520 R36 2.65127 -0.00001 0.00002 -0.00003 -0.00001 2.65125 R37 2.65323 -0.00001 0.00000 -0.00002 -0.00002 2.65321 R38 2.62165 -0.00001 0.00002 -0.00002 0.00000 2.62166 R39 2.04479 0.00003 -0.00005 0.00007 0.00003 2.04482 R40 2.64935 -0.00000 -0.00001 -0.00000 -0.00001 2.64934 R41 2.04502 0.00002 -0.00003 0.00004 0.00002 2.04504 R42 2.65265 -0.00002 0.00002 -0.00004 -0.00002 2.65263 R43 2.70193 0.00003 -0.00003 0.00007 0.00003 2.70197 R44 2.61842 0.00001 -0.00001 0.00003 0.00002 2.61844 R45 2.04546 0.00001 -0.00003 0.00004 0.00001 2.04547 R46 2.04392 0.00001 -0.00001 0.00002 0.00001 2.04393 A1 1.55103 -0.00002 0.00007 -0.00013 -0.00006 1.55097 A2 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92498 A3 1.79582 0.00002 -0.00014 0.00021 0.00007 1.79589 A4 1.79286 0.00000 -0.00010 0.00015 0.00004 1.79290 A5 1.90873 0.00001 0.00002 -0.00000 0.00002 1.90875 A6 2.11774 0.00000 -0.00000 0.00005 0.00005 2.11779 A7 2.25668 -0.00001 -0.00002 -0.00005 -0.00007 2.25661 A8 1.96723 -0.00004 0.00012 -0.00022 -0.00010 1.96714 A9 2.00258 -0.00001 0.00015 -0.00022 -0.00008 2.00250 A10 2.15455 0.00001 -0.00009 0.00011 0.00002 2.15457 A11 2.12604 0.00001 -0.00006 0.00011 0.00005 2.12609 A12 1.92479 -0.00002 0.00007 -0.00013 -0.00006 1.92473 A13 2.21332 -0.00001 0.00000 -0.00000 0.00000 2.21332 A14 2.14507 0.00003 -0.00008 0.00013 0.00006 2.14512 A15 1.96530 0.00000 -0.00001 0.00000 -0.00001 1.96528 A16 1.87947 0.00001 -0.00001 0.00003 0.00002 1.87950 A17 1.89942 -0.00002 0.00005 -0.00011 -0.00007 1.89936 A18 1.92855 -0.00002 0.00007 -0.00013 -0.00006 1.92849 A19 1.88107 0.00001 -0.00002 0.00011 0.00009 1.88116 A20 1.90952 0.00001 -0.00008 0.00011 0.00003 1.90955 A21 1.82732 -0.00001 0.00005 -0.00003 0.00002 1.82734 A22 1.96157 -0.00001 0.00025 -0.00031 -0.00006 1.96151 A23 1.94549 0.00003 -0.00022 0.00035 0.00014 1.94563 A24 1.95254 0.00001 -0.00003 0.00002 -0.00001 1.95253 A25 1.91112 0.00001 -0.00018 0.00019 0.00000 1.91113 A26 1.86680 -0.00003 0.00011 -0.00020 -0.00009 1.86670 A27 2.09673 0.00002 0.00015 -0.00013 0.00002 2.09675 A28 2.14494 -0.00005 -0.00003 -0.00004 -0.00007 2.14487 A29 2.04106 0.00003 -0.00012 0.00018 0.00006 2.04112 A30 2.06791 -0.00004 0.00012 -0.00016 -0.00004 2.06787 A31 2.14566 0.00004 0.00002 0.00008 0.00010 2.14576 A32 2.06872 0.00000 -0.00014 0.00007 -0.00006 2.06866 A33 2.05411 0.00001 -0.00003 0.00005 0.00002 2.05413 A34 2.08430 -0.00004 0.00012 -0.00016 -0.00004 2.08426 A35 2.14435 0.00004 -0.00010 0.00012 0.00002 2.14437 A36 2.08419 0.00000 0.00004 -0.00003 0.00002 2.08421 A37 2.06340 0.00002 -0.00010 0.00011 0.00001 2.06340 A38 2.13510 -0.00002 0.00006 -0.00009 -0.00003 2.13508 A39 2.03774 -0.00001 -0.00005 0.00005 -0.00001 2.03773 A40 2.02879 -0.00001 -0.00008 0.00007 -0.00001 2.02878 A41 2.06448 0.00003 -0.00003 0.00009 0.00006 2.06454 A42 2.18934 -0.00002 0.00010 -0.00015 -0.00005 2.18930 A43 2.23808 -0.00000 0.00009 -0.00007 0.00001 2.23809 A44 2.03716 0.00001 -0.00009 0.00014 0.00005 2.03721 A45 2.00793 -0.00001 0.00000 -0.00006 -0.00006 2.00787 A46 1.95917 0.00005 -0.00013 0.00026 0.00013 1.95929 A47 2.19538 -0.00002 0.00009 -0.00014 -0.00005 2.19533 A48 2.12754 -0.00003 0.00005 -0.00013 -0.00008 2.12746 A49 1.95909 -0.00001 0.00003 -0.00000 0.00003 1.95911 A50 2.09663 -0.00000 -0.00001 -0.00005 -0.00006 2.09657 A51 2.22745 0.00001 -0.00002 0.00005 0.00003 2.22748 A52 1.98819 0.00002 -0.00009 0.00010 0.00001 1.98820 A53 2.11319 -0.00003 0.00006 -0.00013 -0.00007 2.11312 A54 2.18175 0.00001 0.00003 0.00004 0.00006 2.18181 A55 2.11835 -0.00001 0.00002 -0.00005 -0.00003 2.11832 A56 2.08528 0.00001 -0.00002 0.00004 0.00002 2.08530 A57 2.07955 -0.00000 -0.00000 0.00001 0.00001 2.07956 A58 2.10548 -0.00000 0.00001 -0.00002 -0.00001 2.10547 A59 2.11102 -0.00000 0.00003 -0.00003 -0.00001 2.11101 A60 2.06666 0.00001 -0.00003 0.00005 0.00002 2.06668 A61 2.08983 0.00001 -0.00003 0.00004 0.00001 2.08985 A62 2.09723 -0.00000 0.00001 -0.00001 -0.00000 2.09723 A63 2.09612 -0.00001 0.00002 -0.00004 -0.00001 2.09611 A64 2.09593 -0.00001 0.00003 -0.00004 -0.00001 2.09592 A65 2.09331 0.00001 -0.00002 0.00004 0.00002 2.09333 A66 2.09394 0.00000 -0.00001 0.00000 -0.00001 2.09394 A67 2.08991 0.00001 -0.00002 0.00002 0.00001 2.08991 A68 2.09485 -0.00001 0.00002 -0.00004 -0.00002 2.09483 A69 2.09843 0.00000 -0.00001 0.00002 0.00001 2.09844 A70 2.10566 -0.00000 0.00001 -0.00001 -0.00001 2.10566 A71 2.08497 -0.00000 0.00002 -0.00001 0.00001 2.08498 A72 2.09255 0.00000 -0.00002 0.00002 -0.00000 2.09255 A73 3.14232 -0.00000 0.00011 -0.00014 -0.00003 3.14230 A74 3.14027 0.00008 0.00045 0.00103 0.00148 3.14176 D1 -0.00817 0.00000 -0.00032 0.00039 0.00006 -0.00811 D2 3.08359 -0.00000 -0.00011 0.00025 0.00014 3.08373 D3 0.00273 0.00000 0.00026 -0.00027 -0.00001 0.00272 D4 3.13803 0.00000 0.00007 -0.00008 -0.00001 3.13803 D5 -2.81415 0.00001 0.00128 -0.00028 0.00100 -2.81314 D6 -0.69111 0.00001 0.00142 -0.00045 0.00098 -0.69013 D7 1.40445 -0.00001 0.00158 -0.00066 0.00091 1.40537 D8 0.00203 0.00000 -0.00005 0.00006 0.00001 0.00204 D9 3.13613 -0.00000 0.00007 -0.00011 -0.00005 3.13609 D10 -0.00227 -0.00000 0.00003 -0.00006 -0.00004 -0.00230 D11 -3.14061 -0.00000 0.00011 -0.00015 -0.00003 -3.14064 D12 -0.00054 0.00000 -0.00003 -0.00001 -0.00004 -0.00058 D13 -3.13432 0.00000 0.00004 0.00004 0.00008 -3.13424 D14 -0.00094 -0.00000 0.00005 -0.00003 0.00002 -0.00092 D15 -3.13518 0.00000 -0.00006 0.00014 0.00007 -3.13510 D16 0.00187 -0.00000 0.00000 0.00005 0.00005 0.00192 D17 3.14036 0.00000 -0.00008 0.00013 0.00005 3.14041 D18 3.13484 -0.00000 -0.00007 -0.00001 -0.00008 3.13475 D19 -0.00986 0.00000 -0.00015 0.00007 -0.00008 -0.00994 D20 1.75921 -0.00001 -0.00056 -0.00012 -0.00068 1.75853 D21 -0.37122 0.00000 -0.00064 0.00002 -0.00061 -0.37183 D22 -2.43950 -0.00000 -0.00056 -0.00006 -0.00062 -2.44012 D23 -1.37285 -0.00001 -0.00048 -0.00005 -0.00053 -1.37339 D24 2.77990 0.00000 -0.00055 0.00009 -0.00047 2.77944 D25 0.71162 -0.00000 -0.00048 0.00000 -0.00047 0.71115 D26 0.01164 -0.00000 0.00030 -0.00040 -0.00010 0.01154 D27 -3.08233 -0.00000 0.00009 -0.00027 -0.00018 -3.08251 D28 -0.00971 0.00000 -0.00010 0.00020 0.00010 -0.00961 D29 -3.14150 0.00000 -0.00016 0.00011 -0.00005 -3.14155 D30 1.14369 -0.00002 0.00060 -0.00009 0.00051 1.14420 D31 -0.98527 -0.00001 0.00028 0.00029 0.00057 -0.98470 D32 -3.05170 0.00002 0.00028 0.00041 0.00069 -3.05102 D33 -3.03705 -0.00001 0.00063 -0.00014 0.00049 -3.03656 D34 1.11718 -0.00001 0.00031 0.00024 0.00055 1.11773 D35 -0.94926 0.00002 0.00031 0.00035 0.00066 -0.94859 D36 -0.95141 -0.00001 0.00056 -0.00002 0.00054 -0.95087 D37 -3.08037 -0.00000 0.00024 0.00036 0.00060 -3.07977 D38 1.13638 0.00003 0.00024 0.00047 0.00072 1.13709 D39 -0.02539 0.00001 0.00001 0.00001 0.00002 -0.02536 D40 -3.13372 0.00000 0.00011 -0.00024 -0.00012 -3.13385 D41 2.02460 -0.00001 0.00023 -0.00022 0.00001 2.02461 D42 -1.08374 -0.00001 0.00033 -0.00047 -0.00014 -1.08388 D43 -2.16597 -0.00001 0.00006 -0.00010 -0.00005 -2.16602 D44 1.00888 -0.00001 0.00016 -0.00035 -0.00020 1.00868 D45 0.11172 -0.00000 -0.00026 -0.00024 -0.00050 0.11122 D46 -3.03640 0.00000 -0.00028 -0.00023 -0.00052 -3.03692 D47 -1.90189 -0.00001 -0.00009 -0.00052 -0.00061 -1.90250 D48 1.23318 -0.00001 -0.00011 -0.00051 -0.00062 1.23256 D49 2.26229 -0.00001 -0.00002 -0.00053 -0.00055 2.26174 D50 -0.88582 -0.00001 -0.00004 -0.00053 -0.00056 -0.88639 D51 -3.12498 0.00000 -0.00009 -0.00001 -0.00010 -3.12508 D52 -0.02945 -0.00000 0.00007 -0.00022 -0.00015 -0.02960 D53 -0.01471 0.00000 -0.00018 0.00022 0.00004 -0.01467 D54 3.08082 -0.00000 -0.00002 0.00001 -0.00001 3.08081 D55 0.05107 -0.00001 0.00045 -0.00040 0.00005 0.05112 D56 -3.12742 -0.00000 0.00015 0.00004 0.00019 -3.12723 D57 -3.05826 -0.00001 0.00055 -0.00064 -0.00009 -3.05835 D58 0.04644 -0.00001 0.00024 -0.00019 0.00005 0.04648 D59 3.13713 -0.00001 0.00023 -0.00055 -0.00032 3.13681 D60 -0.03617 0.00000 -0.00004 -0.00002 -0.00006 -0.03623 D61 0.03953 -0.00000 0.00008 -0.00035 -0.00027 0.03926 D62 -3.13376 0.00001 -0.00019 0.00018 -0.00002 -3.13378 D63 -3.11509 0.00001 -0.00006 0.00031 0.00025 -3.11484 D64 0.05940 0.00001 -0.00017 0.00050 0.00034 0.05974 D65 0.05873 -0.00000 0.00022 -0.00023 -0.00001 0.05872 D66 -3.04997 -0.00000 0.00011 -0.00004 0.00007 -3.04989 D67 -0.02755 0.00000 -0.00017 0.00026 0.00010 -0.02745 D68 3.07974 0.00000 -0.00006 0.00006 0.00001 3.07975 D69 3.07918 0.00000 -0.00038 0.00040 0.00002 3.07920 D70 -0.02484 0.00000 -0.00007 -0.00005 -0.00012 -0.02496 D71 0.05543 0.00001 -0.00042 0.00042 0.00000 0.05544 D72 -3.14049 0.00001 -0.00019 0.00029 0.00010 -3.14040 D73 -3.07973 0.00001 -0.00040 0.00042 0.00002 -3.07971 D74 0.00753 0.00001 -0.00017 0.00028 0.00011 0.00764 D75 0.00328 -0.00000 -0.00016 0.00011 -0.00005 0.00323 D76 3.13461 0.00000 -0.00009 0.00020 0.00011 3.13472 D77 -3.13145 -0.00000 0.00005 -0.00010 -0.00005 -3.13149 D78 -0.00011 0.00000 0.00012 -0.00001 0.00011 -0.00000 D79 -3.03128 -0.00001 -0.00070 -0.00049 -0.00118 -3.03246 D80 0.10848 -0.00001 -0.00076 -0.00037 -0.00112 0.10735 D81 0.12126 -0.00001 -0.00077 -0.00058 -0.00135 0.11991 D82 -3.02217 -0.00001 -0.00083 -0.00046 -0.00129 -3.02346 D83 3.14093 0.00000 -0.00005 0.00011 0.00006 3.14099 D84 0.00699 0.00000 -0.00009 0.00006 -0.00003 0.00696 D85 0.00117 -0.00000 0.00001 -0.00001 -0.00000 0.00117 D86 -3.13278 -0.00000 -0.00003 -0.00006 -0.00009 -3.13286 D87 3.14089 -0.00000 0.00004 -0.00008 -0.00004 3.14085 D88 0.00210 -0.00000 0.00005 -0.00011 -0.00006 0.00204 D89 -0.00250 0.00000 -0.00001 0.00004 0.00002 -0.00248 D90 -3.14128 -0.00000 -0.00001 0.00001 -0.00000 -3.14129 D91 0.00055 0.00000 0.00001 -0.00001 0.00001 0.00056 D92 -3.13915 -0.00000 -0.00002 -0.00001 -0.00003 -3.13919 D93 3.13469 0.00000 0.00005 0.00004 0.00009 3.13478 D94 -0.00502 0.00000 0.00002 0.00003 0.00005 -0.00497 D95 -0.00099 -0.00000 -0.00003 0.00000 -0.00003 -0.00102 D96 3.14087 -0.00001 -0.00004 -0.00006 -0.00010 3.14077 D97 3.13872 -0.00000 -0.00000 0.00001 0.00001 3.13872 D98 -0.00261 -0.00000 -0.00001 -0.00005 -0.00006 -0.00267 D99 -0.00032 0.00000 0.00003 0.00002 0.00005 -0.00027 D100 3.14100 0.00000 0.00004 -0.00001 0.00003 3.14103 D101 3.14101 0.00001 0.00003 0.00009 0.00012 3.14112 D102 -0.00086 0.00000 0.00005 0.00005 0.00009 -0.00077 D103 0.00208 -0.00000 -0.00000 -0.00004 -0.00005 0.00203 D104 3.14085 -0.00000 -0.00001 -0.00002 -0.00002 3.14083 D105 -3.13924 0.00000 -0.00002 -0.00000 -0.00002 -3.13926 D106 -0.00047 0.00000 -0.00002 0.00002 0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007052 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-2.280690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106751 5.351114 7.709643 2 9 0 -0.400253 7.462625 1.398220 3 9 0 2.909454 10.178525 4.789527 4 8 0 2.648888 5.926678 5.019339 5 1 0 1.715870 5.727272 4.870682 6 7 0 5.325835 6.027629 1.711907 7 7 0 4.965708 8.100487 2.538748 8 7 0 4.768377 7.160461 3.505090 9 7 0 1.848064 7.738378 8.744421 10 7 0 0.004192 9.113162 16.005676 11 6 0 5.295970 7.372385 1.487785 12 6 0 4.987726 5.933291 2.987196 13 6 0 4.373284 7.532592 4.849937 14 6 0 2.844754 7.329338 5.104882 15 6 0 1.972064 8.116759 4.072778 16 6 0 1.143381 7.425201 3.180125 17 6 0 0.400478 8.155692 2.267538 18 6 0 0.409935 9.546173 2.227203 19 6 0 1.249276 10.251073 3.090469 20 6 0 2.000212 9.509511 3.961353 21 6 0 2.493048 7.847383 6.455405 22 6 0 2.145931 7.132415 7.576921 23 6 0 1.705080 5.514173 9.331419 24 6 0 1.608185 6.872187 9.726487 25 6 0 1.264017 7.335811 11.082542 26 6 0 1.137051 6.436261 12.151676 27 6 0 0.813167 6.889515 13.422236 28 6 0 0.609872 8.259288 13.641134 29 6 0 0.734985 9.167919 12.578523 30 6 0 1.060317 8.705647 11.313454 31 6 0 0.274911 8.730983 14.948684 32 1 0 5.528425 7.821975 0.534308 33 1 0 4.893297 5.028228 3.565216 34 1 0 1.089154 6.345799 3.143997 35 1 0 -0.267384 10.045408 1.537950 36 1 0 2.514998 8.922802 6.585661 37 1 0 1.547282 4.637416 9.941374 38 1 0 1.295553 5.375505 12.008315 39 1 0 0.719366 6.189155 14.241885 40 1 0 0.577290 10.225201 12.748557 41 1 0 1.156647 9.403540 10.492770 42 1 0 4.648537 8.572178 4.998838 43 1 0 4.915300 6.908863 5.561131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111794 0.000000 3 F 5.698712 5.461798 0.000000 4 O 2.804091 4.976836 4.266019 0.000000 5 H 2.890326 4.421246 4.609217 0.965601 0.000000 6 N 6.840542 5.911489 5.704435 4.256212 4.806238 7 N 6.516966 5.522790 3.689502 4.030686 4.650969 8 N 5.294928 5.589718 3.770157 2.882257 3.638224 9 N 2.614711 7.687498 4.766765 4.218982 4.366678 10 N 9.348686 14.705972 11.635186 11.740857 11.763596 11 C 7.277923 5.697642 4.946855 4.644242 5.193025 12 C 5.562414 5.821858 5.058618 3.098356 3.780874 13 C 4.251346 5.891172 3.024469 2.362456 3.212704 14 C 3.353028 4.928203 2.867317 1.418850 1.973790 15 C 4.570965 3.634424 2.375565 2.480025 2.532180 16 C 5.074097 2.357836 3.645543 2.809775 2.463471 17 C 6.355591 1.370119 4.092339 4.194790 3.795238 18 C 7.108788 2.384279 3.634965 5.090155 4.824671 19 C 6.788346 3.655146 2.376605 4.937595 4.883814 20 C 5.599401 4.064680 1.400062 3.791676 3.900392 21 C 2.820230 5.839037 2.895301 2.403265 2.758664 22 C 1.786668 6.690921 4.198967 2.871932 3.079465 23 C 1.678716 8.435908 6.620838 4.433393 4.465838 24 C 2.574857 8.587343 6.082660 4.912667 4.990117 25 C 4.003207 9.827103 7.098628 6.376986 6.432633 26 C 4.674347 10.911166 8.446727 7.308595 7.338295 27 C 6.055886 12.098669 9.472891 8.654802 8.677255 28 C 6.773530 12.310319 9.344651 9.161550 9.195388 29 C 6.336856 11.366441 8.149731 8.444521 8.497706 30 C 5.033425 10.099021 6.939042 7.061311 7.128098 31 C 8.196515 13.626432 10.594558 10.587341 10.614366 32 H 8.324569 6.002058 5.524421 5.656800 6.142271 33 H 5.004535 6.216416 5.653329 2.821180 3.505560 34 H 4.782262 2.552131 4.550939 2.474943 1.938244 35 H 8.109421 2.589970 4.547831 6.130958 5.804023 36 H 3.766558 6.127018 2.226777 3.383498 3.713647 37 H 2.408940 9.206529 7.687713 5.205974 5.189232 38 H 4.374610 10.945590 8.819557 7.140104 7.158646 39 H 6.730330 12.955115 10.490884 9.425885 9.435349 40 H 7.175418 11.722523 8.293813 9.083481 9.142683 41 H 5.007060 9.428782 6.016637 6.653856 6.740590 42 H 4.917763 6.299669 2.376673 3.316276 4.087842 43 H 3.864018 6.774332 3.912733 2.528804 3.479832 6 7 8 9 10 6 N 0.000000 7 N 2.260553 0.000000 8 N 2.193074 1.362499 0.000000 9 N 8.029807 6.954221 6.026010 0.000000 10 N 15.561242 14.387505 13.519437 7.616806 0.000000 11 C 1.363632 1.320503 2.095897 8.042435 15.549996 12 C 1.322717 2.213216 1.349916 6.801577 14.297833 13 C 3.608254 2.452562 1.450239 4.646083 12.084606 14 C 4.400283 3.417332 2.507624 3.795648 11.405180 15 C 4.602821 3.363840 3.009343 4.688581 12.135049 16 C 4.647773 3.934153 3.649149 5.617477 12.986214 17 C 5.394119 4.573612 4.647640 6.649787 13.777163 18 C 6.067269 4.789795 5.130364 6.914511 13.791246 19 C 6.029614 4.329120 4.701900 6.216056 13.024886 20 C 5.314441 3.578173 3.659092 5.102724 12.215028 21 C 5.816955 4.638783 3.788581 2.380646 9.950089 22 C 6.762450 5.854186 4.843327 1.348693 8.919323 23 C 8.451655 7.966247 6.785291 2.304800 7.771194 24 C 8.875116 8.027781 6.983960 1.331271 6.857331 25 C 10.296528 9.342572 8.350393 2.443354 5.383623 26 C 11.256183 10.480298 9.406086 3.716240 4.827265 27 C 12.579301 11.711548 10.680210 4.865546 3.503315 28 C 13.020256 11.927342 11.010902 5.077624 2.585926 29 C 12.207403 10.946941 10.130417 4.240623 3.504630 30 C 10.842330 9.623604 8.781108 2.855887 4.826843 31 C 14.423322 13.281852 12.394096 6.477110 1.156107 32 H 2.155797 2.100477 3.137008 8.997666 16.478700 33 H 2.149568 3.240008 2.136735 6.591093 13.976948 34 H 4.483478 4.298014 3.785597 5.820650 13.200691 35 H 6.888897 5.671822 6.127923 7.856890 14.500273 36 H 6.327426 4.802050 4.203985 2.551059 9.750747 37 H 9.161565 8.858745 7.626727 3.337534 7.693451 38 H 11.076301 10.515144 9.356891 4.067117 5.622863 39 H 13.350880 12.595556 11.515933 5.822042 3.488875 40 H 12.726976 11.314275 10.601864 4.881830 3.489112 41 H 10.289920 8.914783 8.179467 2.511484 5.639558 42 H 4.211576 2.524902 2.058783 4.750501 11.958809 43 H 3.970093 3.249200 2.076582 4.497706 11.750168 11 12 13 14 15 11 C 0.000000 12 C 2.101009 0.000000 13 C 3.490140 2.530831 0.000000 14 C 4.369634 3.320522 1.562918 0.000000 15 C 4.276054 3.878175 2.590577 1.564245 0.000000 16 C 4.484506 4.128197 3.637593 2.570711 1.400642 17 C 5.018708 5.147797 4.779145 3.835084 2.393802 18 C 5.398651 5.881044 5.161529 4.373070 2.808846 19 C 5.218349 5.712260 4.499477 3.891009 2.458180 20 C 4.641968 4.760627 3.213917 2.602704 1.397485 21 C 5.723569 4.681414 2.492371 1.488617 2.453753 22 C 6.859876 5.529852 3.543683 2.576452 3.643924 23 C 8.824400 7.155459 5.592586 4.738913 5.873504 24 C 9.040252 7.597425 5.644701 4.805967 5.800499 25 C 10.407561 9.020404 6.967900 6.183137 7.088582 26 C 11.484402 9.953309 8.061671 7.305555 8.293969 27 C 12.757735 11.279688 9.304423 8.573165 9.500607 28 C 13.055650 11.750840 9.590438 8.872829 9.665884 29 C 12.125634 10.979170 8.697274 7.980402 8.659273 30 C 10.782491 9.614420 7.357232 6.604908 7.321575 31 C 14.430960 13.157313 10.964374 10.269817 11.024651 32 H 1.079484 3.142633 4.476913 5.323057 5.025473 33 H 3.157995 1.078037 2.862299 3.444155 4.281384 34 H 4.636185 3.923470 3.886415 2.809724 2.185970 35 H 6.172396 6.828323 6.230513 5.457604 3.893605 36 H 6.010486 5.291551 2.898043 2.200131 2.694266 37 H 9.643437 7.866164 6.503158 5.685203 6.835692 38 H 11.431203 9.763393 8.085037 7.339950 8.422879 39 H 13.601927 12.039618 10.166840 9.449980 10.425721 40 H 12.538320 11.539350 9.167765 8.482522 9.036596 41 H 10.116785 9.113366 6.759347 6.015094 6.598258 42 H 3.766452 3.335487 1.085667 2.193063 2.868537 43 H 4.117269 2.753566 1.090236 2.161509 3.512385 16 17 18 19 20 16 C 0.000000 17 C 1.385040 0.000000 18 C 2.438139 1.391098 0.000000 19 C 2.829276 2.405887 1.395208 0.000000 20 C 2.385126 2.694621 2.353211 1.368305 0.000000 21 C 3.567535 4.691709 5.010284 4.318274 3.037409 22 C 4.519142 5.681834 6.120408 5.536991 4.329451 23 C 6.465753 7.653629 8.270691 7.848277 6.699809 24 C 6.586101 7.664323 8.051414 7.455362 6.351845 25 C 7.903843 8.895065 9.166907 8.507185 7.481863 26 C 9.025895 10.059581 10.425710 9.832134 8.790409 27 C 10.261425 11.233913 11.513001 10.873623 9.888466 28 C 10.507761 11.375994 11.487988 10.756048 9.858714 29 C 9.567327 10.365950 10.363328 9.563519 8.716255 30 C 8.233923 9.086607 9.148193 8.369082 7.455400 31 C 11.872586 12.694809 12.748288 11.994887 11.149179 32 H 5.136768 5.423218 5.660185 5.544871 5.200068 33 H 4.467174 5.625870 6.504048 6.386108 5.348716 34 H 1.081367 2.125598 3.397682 3.908922 3.392222 35 H 3.398893 2.132923 1.087688 2.180107 3.361853 36 H 3.965076 4.868864 4.880168 3.947496 2.737924 37 H 7.324573 8.519459 9.214005 8.862102 7.726778 38 H 9.064290 10.169234 10.670002 10.163724 9.074147 39 H 11.138678 12.138943 12.478698 11.879986 10.879093 40 H 9.985757 10.684843 10.544571 9.681472 8.930390 41 H 7.575539 8.353643 8.300453 7.451239 6.586519 42 H 4.112103 5.067490 5.157167 4.244471 2.994761 43 H 4.490342 5.725901 6.194255 5.542045 4.221421 21 22 23 24 25 21 C 0.000000 22 C 1.374579 0.000000 23 C 3.786321 2.427205 0.000000 24 C 3.526183 2.231037 1.417628 0.000000 25 C 4.814833 3.620569 2.565021 1.473867 0.000000 26 C 6.023080 4.736122 3.021051 2.508693 1.402982 27 C 7.230231 6.000247 4.407023 3.780332 2.424173 28 C 7.439806 6.356414 5.225780 4.271433 2.797697 29 C 6.505934 5.581225 4.983436 3.763904 2.423727 30 C 5.137117 4.197058 3.811783 2.486001 1.404017 31 C 8.822509 7.771681 6.629247 5.701235 4.227516 32 H 6.653838 7.843160 9.865754 10.038254 11.388010 33 H 4.697023 5.298056 6.606812 7.221731 8.660646 34 H 3.897576 4.624538 6.273370 6.623870 8.001949 35 H 6.052492 7.125923 9.228265 8.979934 10.039239 36 H 1.083501 2.079494 4.451282 3.859031 4.930053 37 H 4.832219 3.489131 1.079651 2.245904 2.943440 38 H 6.195077 4.842223 2.711588 2.746731 2.168145 39 H 8.156282 6.880885 5.053702 4.652457 3.404838 40 H 6.994848 6.226699 5.928113 4.630157 3.405257 41 H 4.528566 3.826078 4.095937 2.683063 2.152873 42 H 2.700564 3.870719 6.065195 5.872340 7.070716 43 H 2.747335 3.432607 5.144487 5.318698 6.633259 26 27 28 29 30 26 C 0.000000 27 C 1.387322 0.000000 28 C 2.412432 1.401971 0.000000 29 C 2.793888 2.430861 1.403710 0.000000 30 C 2.420457 2.793989 2.412515 1.385618 0.000000 31 C 3.719178 2.451687 1.429819 2.453618 3.719193 32 H 12.496704 13.755066 14.006152 13.032719 11.701917 33 H 9.477301 10.829251 11.415410 10.754920 9.394165 34 H 9.008261 10.296310 10.680872 9.853938 8.503514 35 H 11.298210 12.343561 12.265678 11.120656 9.955813 36 H 6.249971 7.332751 7.338218 6.256431 4.951290 37 H 2.879161 4.210377 5.261646 5.304700 4.320907 38 H 1.082072 2.126992 3.384148 3.875793 3.409987 39 H 2.145809 1.082187 2.158319 3.411752 3.876169 40 H 3.876295 3.411199 2.159298 1.082416 2.145199 41 H 3.399573 3.875574 3.394182 2.140954 1.081600 42 H 8.249592 9.407181 9.544527 8.551166 7.264125 43 H 7.611426 8.867065 9.254556 8.474796 7.153919 31 32 33 34 35 31 C 0.000000 32 H 15.368798 0.000000 33 H 12.830558 4.170709 0.000000 34 H 12.070738 5.356930 4.047829 0.000000 35 H 13.485902 6.288271 7.477601 4.255195 0.000000 36 H 8.659961 6.849193 5.472395 4.529794 5.872076 37 H 6.591614 10.699711 7.211376 7.023731 10.156619 38 H 4.576758 12.472179 9.184241 8.919653 11.570622 39 H 2.675443 14.618168 11.522184 11.105152 13.312938 40 H 2.676692 13.396907 11.400447 10.371082 11.243820 41 H 4.591836 10.990212 9.005382 7.959825 9.090030 42 H 10.869833 4.611836 3.830764 4.589815 6.189864 43 H 10.629181 5.145740 2.742435 4.560588 7.272145 36 37 38 39 40 36 H 0.000000 37 H 5.528274 0.000000 38 H 6.593598 2.209160 0.000000 39 H 8.325556 4.646260 2.445987 0.000000 40 H 6.590314 6.328072 4.958166 4.305796 0.000000 41 H 4.164339 4.813790 4.305954 4.957757 2.469687 42 H 2.681965 7.037670 8.402023 10.322360 8.908742 43 H 3.296523 5.974073 7.551155 9.668472 9.026379 41 42 43 41 H 0.000000 42 H 6.562602 0.000000 43 H 6.683708 1.775936 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069431 0.0580055 0.0547665 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 2788.5200341822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.40D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.001310 -0.000879 0.000599 Rot= 1.000000 0.000016 -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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1787 1284. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1787 1284. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -1755.13389548 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013270 0.000025054 -0.000044443 2 9 -0.000009256 0.000015148 -0.000002855 3 9 -0.000029957 -0.000024922 -0.000031422 4 8 0.000007824 0.000079019 -0.000007844 5 1 0.000002400 -0.000003916 0.000001812 6 7 -0.000000122 0.000004752 -0.000010454 7 7 0.000001266 0.000017003 0.000021348 8 7 -0.000001167 0.000008638 -0.000019523 9 7 -0.000022102 0.000015291 0.000030720 10 7 0.000003241 -0.000016018 -0.000029249 11 6 -0.000013444 -0.000040803 0.000019836 12 6 0.000010056 0.000015672 0.000007602 13 6 0.000003585 0.000017372 -0.000019224 14 6 0.000021305 -0.000093464 0.000035134 15 6 -0.000028336 0.000080969 -0.000004609 16 6 -0.000024013 -0.000046121 -0.000006481 17 6 0.000036667 0.000036522 0.000038766 18 6 -0.000006007 -0.000044445 -0.000011339 19 6 -0.000033882 0.000036877 -0.000046993 20 6 0.000066845 -0.000038007 0.000090945 21 6 0.000000763 0.000030185 -0.000033500 22 6 -0.000012130 -0.000051482 -0.000005416 23 6 -0.000002860 -0.000019293 0.000040213 24 6 -0.000002759 0.000017851 -0.000015762 25 6 0.000009917 -0.000006348 -0.000014011 26 6 -0.000013834 0.000017290 0.000018349 27 6 0.000006281 0.000000978 -0.000032681 28 6 -0.000003235 0.000000724 -0.000006498 29 6 0.000003698 -0.000028340 0.000002549 30 6 0.000005804 0.000004145 0.000008351 31 6 0.000003778 0.000017553 0.000045044 32 1 -0.000000328 0.000003656 -0.000002717 33 1 -0.000002164 -0.000014404 -0.000010959 34 1 -0.000003808 -0.000003870 -0.000019299 35 1 0.000001801 0.000021909 0.000002369 36 1 0.000013112 -0.000002073 0.000007382 37 1 0.000001198 -0.000003946 0.000003090 38 1 0.000001961 -0.000015305 -0.000004367 39 1 -0.000000785 -0.000008388 0.000009440 40 1 0.000001832 0.000006385 0.000006249 41 1 0.000004238 -0.000001439 -0.000002064 42 1 -0.000006705 0.000002925 0.000000611 43 1 -0.000003948 -0.000013337 -0.000008100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093464 RMS 0.000024998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073695 RMS 0.000012424 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.03D-07 DEPred=-2.28D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 4.38D-03 DXMaxT set to 4.09D-01 ITU= 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00216 0.00367 0.00766 0.01022 0.01078 Eigenvalues --- 0.01167 0.01463 0.01514 0.01619 0.01720 Eigenvalues --- 0.01757 0.01775 0.01974 0.02038 0.02050 Eigenvalues --- 0.02055 0.02113 0.02120 0.02129 0.02155 Eigenvalues --- 0.02157 0.02181 0.02188 0.02192 0.02215 Eigenvalues --- 0.02248 0.02286 0.02325 0.02326 0.02400 Eigenvalues --- 0.02455 0.02488 0.02501 0.03399 0.04130 Eigenvalues --- 0.04896 0.05459 0.06049 0.06912 0.07326 Eigenvalues --- 0.07839 0.08664 0.09453 0.12002 0.12920 Eigenvalues --- 0.15709 0.15867 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16016 0.16052 0.16161 Eigenvalues --- 0.16216 0.17755 0.19893 0.21098 0.22043 Eigenvalues --- 0.22182 0.22992 0.23182 0.23618 0.23737 Eigenvalues --- 0.23853 0.24080 0.24390 0.24943 0.24987 Eigenvalues --- 0.25015 0.25104 0.25307 0.25772 0.26118 Eigenvalues --- 0.26302 0.26875 0.27288 0.32198 0.32836 Eigenvalues --- 0.34163 0.34602 0.34948 0.35166 0.35301 Eigenvalues --- 0.35443 0.35535 0.35544 0.35610 0.35698 Eigenvalues --- 0.35872 0.36037 0.36098 0.36515 0.36694 Eigenvalues --- 0.38506 0.40998 0.41397 0.41537 0.42058 Eigenvalues --- 0.42225 0.43787 0.44392 0.44927 0.45269 Eigenvalues --- 0.45420 0.46081 0.46448 0.46702 0.47882 Eigenvalues --- 0.48102 0.48604 0.48866 0.51262 0.51519 Eigenvalues --- 0.52868 0.53372 0.54200 0.54449 0.55175 Eigenvalues --- 0.60418 0.66179 1.30939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.13581287D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49446 -0.16988 -0.11551 -0.31862 0.05947 RFO-DIIS coefs: 0.03106 0.02499 -0.00013 -0.00585 Iteration 1 RMS(Cart)= 0.00188706 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37631 -0.00002 -0.00008 -0.00004 -0.00012 3.37619 R2 3.17231 0.00004 -0.00003 0.00004 0.00002 3.17233 R3 2.58915 0.00000 -0.00006 0.00005 -0.00002 2.58913 R4 2.64573 -0.00005 -0.00017 0.00003 -0.00014 2.64559 R5 1.82472 -0.00000 -0.00002 -0.00000 -0.00002 1.82470 R6 2.68124 -0.00007 0.00005 -0.00016 -0.00011 2.68112 R7 2.57689 -0.00002 0.00003 -0.00004 -0.00000 2.57689 R8 2.49957 -0.00001 0.00011 -0.00007 0.00003 2.49961 R9 2.57475 -0.00002 0.00009 -0.00009 -0.00000 2.57475 R10 2.49539 0.00001 -0.00002 0.00002 0.00000 2.49539 R11 2.55097 0.00001 -0.00008 0.00005 -0.00003 2.55094 R12 2.74055 -0.00001 0.00004 -0.00004 0.00000 2.74056 R13 2.54866 0.00003 -0.00007 0.00008 0.00001 2.54867 R14 2.51574 -0.00001 0.00007 -0.00007 0.00000 2.51574 R15 2.18473 -0.00003 0.00001 -0.00002 -0.00001 2.18471 R16 2.03993 0.00000 0.00003 -0.00002 0.00002 2.03995 R17 2.03719 0.00001 0.00002 0.00000 0.00002 2.03722 R18 2.95349 0.00000 0.00004 -0.00001 0.00004 2.95352 R19 2.05161 0.00000 0.00002 -0.00001 0.00001 2.05163 R20 2.06025 0.00000 0.00001 -0.00001 0.00000 2.06025 R21 2.95599 0.00002 -0.00011 0.00009 -0.00002 2.95597 R22 2.81308 -0.00001 -0.00019 0.00008 -0.00011 2.81297 R23 2.64683 0.00004 -0.00004 0.00007 0.00004 2.64686 R24 2.64086 -0.00004 0.00002 -0.00005 -0.00003 2.64083 R25 2.61735 -0.00001 0.00005 -0.00003 0.00001 2.61736 R26 2.04349 0.00001 0.00004 0.00000 0.00004 2.04353 R27 2.62879 -0.00003 0.00000 -0.00006 -0.00005 2.62874 R28 2.63656 -0.00001 0.00000 0.00002 0.00002 2.63658 R29 2.05543 0.00001 0.00004 0.00000 0.00004 2.05547 R30 2.58572 0.00005 0.00005 0.00007 0.00012 2.58584 R31 2.59758 0.00002 0.00001 0.00001 0.00002 2.59760 R32 2.04752 -0.00000 0.00004 -0.00002 0.00002 2.04754 R33 2.67893 0.00002 -0.00003 0.00008 0.00005 2.67898 R34 2.04024 0.00000 0.00002 0.00000 0.00002 2.04026 R35 2.78520 -0.00001 -0.00006 0.00001 -0.00005 2.78516 R36 2.65125 0.00000 -0.00001 0.00001 -0.00000 2.65125 R37 2.65321 0.00000 -0.00004 0.00003 -0.00001 2.65320 R38 2.62166 -0.00001 0.00003 -0.00004 -0.00001 2.62165 R39 2.04482 0.00001 0.00001 0.00002 0.00003 2.04485 R40 2.64934 0.00000 -0.00002 0.00001 -0.00001 2.64933 R41 2.04504 0.00001 -0.00000 0.00002 0.00002 2.04506 R42 2.65263 -0.00001 -0.00001 -0.00002 -0.00002 2.65261 R43 2.70197 0.00001 0.00002 0.00002 0.00003 2.70200 R44 2.61844 0.00000 0.00003 -0.00002 0.00001 2.61845 R45 2.04547 0.00001 -0.00001 0.00002 0.00001 2.04548 R46 2.04393 0.00000 0.00001 -0.00000 0.00001 2.04393 A1 1.55097 0.00000 -0.00008 0.00005 -0.00003 1.55094 A2 1.92498 0.00001 -0.00001 0.00007 0.00006 1.92504 A3 1.79589 -0.00001 0.00022 -0.00020 0.00002 1.79591 A4 1.79290 -0.00002 0.00026 -0.00025 0.00001 1.79290 A5 1.90875 0.00001 -0.00009 0.00011 0.00002 1.90877 A6 2.11779 -0.00000 0.00018 -0.00010 0.00008 2.11787 A7 2.25661 -0.00001 -0.00009 -0.00001 -0.00010 2.25651 A8 1.96714 -0.00001 -0.00009 0.00003 -0.00006 1.96707 A9 2.00250 0.00002 -0.00031 0.00029 -0.00002 2.00248 A10 2.15457 -0.00001 0.00012 -0.00012 -0.00001 2.15456 A11 2.12609 -0.00001 0.00019 -0.00017 0.00003 2.12612 A12 1.92473 0.00000 -0.00007 0.00005 -0.00002 1.92471 A13 2.21332 -0.00002 0.00010 -0.00014 -0.00004 2.21328 A14 2.14512 0.00001 -0.00002 0.00009 0.00007 2.14519 A15 1.96528 0.00001 0.00003 -0.00002 0.00001 1.96530 A16 1.87950 0.00001 -0.00000 0.00010 0.00010 1.87960 A17 1.89936 -0.00001 -0.00001 -0.00014 -0.00015 1.89921 A18 1.92849 -0.00001 0.00001 -0.00002 -0.00001 1.92848 A19 1.88116 -0.00000 0.00002 -0.00002 -0.00000 1.88116 A20 1.90955 0.00001 -0.00006 0.00010 0.00004 1.90959 A21 1.82734 -0.00001 0.00010 -0.00005 0.00004 1.82738 A22 1.96151 0.00001 0.00002 0.00005 0.00007 1.96158 A23 1.94563 0.00001 -0.00007 0.00012 0.00005 1.94568 A24 1.95253 0.00001 -0.00003 0.00003 0.00001 1.95254 A25 1.91113 0.00002 -0.00003 0.00003 -0.00000 1.91112 A26 1.86670 -0.00003 -0.00000 -0.00017 -0.00017 1.86654 A27 2.09675 0.00002 0.00008 0.00003 0.00011 2.09686 A28 2.14487 -0.00003 -0.00010 -0.00006 -0.00015 2.14471 A29 2.04112 0.00002 0.00003 0.00002 0.00005 2.04117 A30 2.06787 -0.00003 0.00009 -0.00017 -0.00008 2.06780 A31 2.14576 0.00003 0.00006 0.00014 0.00020 2.14597 A32 2.06866 0.00000 -0.00015 0.00002 -0.00013 2.06853 A33 2.05413 0.00000 0.00004 -0.00003 0.00001 2.05414 A34 2.08426 -0.00003 0.00006 -0.00012 -0.00006 2.08420 A35 2.14437 0.00003 -0.00010 0.00015 0.00005 2.14442 A36 2.08421 0.00000 -0.00002 0.00006 0.00004 2.08426 A37 2.06340 0.00002 -0.00006 0.00008 0.00002 2.06342 A38 2.13508 -0.00002 0.00008 -0.00014 -0.00006 2.13501 A39 2.03773 -0.00001 0.00012 -0.00020 -0.00008 2.03765 A40 2.02878 0.00000 -0.00000 -0.00004 -0.00005 2.02874 A41 2.06454 0.00000 0.00017 -0.00013 0.00004 2.06458 A42 2.18930 -0.00000 -0.00014 0.00015 0.00001 2.18931 A43 2.23809 -0.00001 -0.00006 0.00004 -0.00002 2.23807 A44 2.03721 0.00001 0.00009 -0.00003 0.00006 2.03727 A45 2.00787 0.00000 -0.00003 -0.00001 -0.00004 2.00783 A46 1.95929 0.00001 0.00013 -0.00004 0.00010 1.95939 A47 2.19533 -0.00001 -0.00010 0.00005 -0.00004 2.19529 A48 2.12746 -0.00000 -0.00002 -0.00002 -0.00005 2.12742 A49 1.95911 -0.00001 0.00007 -0.00006 0.00001 1.95912 A50 2.09657 0.00001 -0.00011 0.00007 -0.00004 2.09654 A51 2.22748 0.00000 0.00004 -0.00001 0.00003 2.22751 A52 1.98820 0.00001 -0.00003 0.00002 -0.00001 1.98819 A53 2.11312 -0.00001 -0.00009 0.00003 -0.00005 2.11307 A54 2.18181 -0.00000 0.00012 -0.00005 0.00007 2.18188 A55 2.11832 0.00000 -0.00003 0.00001 -0.00002 2.11830 A56 2.08530 0.00000 0.00002 0.00001 0.00002 2.08532 A57 2.07956 -0.00001 0.00001 -0.00002 -0.00001 2.07956 A58 2.10547 0.00000 -0.00001 0.00001 0.00000 2.10547 A59 2.11101 -0.00000 -0.00000 -0.00000 -0.00000 2.11101 A60 2.06668 -0.00000 0.00001 -0.00001 0.00000 2.06668 A61 2.08985 0.00001 0.00000 0.00001 0.00001 2.08986 A62 2.09723 -0.00000 0.00001 -0.00000 0.00000 2.09723 A63 2.09611 -0.00001 -0.00001 -0.00001 -0.00002 2.09609 A64 2.09592 -0.00001 -0.00000 -0.00001 -0.00001 2.09591 A65 2.09333 0.00001 0.00001 0.00001 0.00003 2.09336 A66 2.09394 0.00000 -0.00001 -0.00000 -0.00001 2.09392 A67 2.08991 0.00001 -0.00000 0.00001 0.00001 2.08993 A68 2.09483 -0.00001 -0.00001 -0.00001 -0.00002 2.09480 A69 2.09844 -0.00000 0.00001 -0.00000 0.00001 2.09845 A70 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10565 A71 2.08498 -0.00000 0.00001 -0.00000 0.00001 2.08498 A72 2.09255 0.00000 -0.00001 0.00001 -0.00000 2.09255 A73 3.14230 -0.00000 -0.00002 0.00002 -0.00000 3.14230 A74 3.14176 -0.00001 0.00045 -0.00050 -0.00005 3.14171 D1 -0.00811 -0.00000 -0.00006 0.00002 -0.00004 -0.00815 D2 3.08373 -0.00000 0.00027 -0.00018 0.00010 3.08383 D3 0.00272 0.00000 0.00012 -0.00004 0.00008 0.00281 D4 3.13803 0.00000 -0.00001 0.00010 0.00008 3.13811 D5 -2.81314 0.00000 0.00173 -0.00031 0.00142 -2.81172 D6 -0.69013 0.00001 0.00177 -0.00027 0.00150 -0.68864 D7 1.40537 -0.00001 0.00174 -0.00037 0.00137 1.40674 D8 0.00204 0.00000 -0.00002 0.00008 0.00006 0.00210 D9 3.13609 -0.00000 -0.00006 -0.00002 -0.00008 3.13601 D10 -0.00230 0.00000 -0.00001 0.00004 0.00003 -0.00227 D11 -3.14064 -0.00000 0.00003 -0.00009 -0.00006 -3.14070 D12 -0.00058 0.00000 -0.00003 0.00017 0.00013 -0.00045 D13 -3.13424 0.00000 0.00016 0.00004 0.00020 -3.13403 D14 -0.00092 -0.00000 0.00003 -0.00015 -0.00012 -0.00105 D15 -3.13510 -0.00000 0.00007 -0.00006 0.00001 -3.13509 D16 0.00192 -0.00000 0.00003 -0.00013 -0.00011 0.00181 D17 3.14041 0.00000 -0.00001 -0.00001 -0.00002 3.14039 D18 3.13475 -0.00000 -0.00019 0.00000 -0.00018 3.13457 D19 -0.00994 0.00000 -0.00022 0.00013 -0.00010 -0.01004 D20 1.75853 0.00000 -0.00098 0.00014 -0.00084 1.75769 D21 -0.37183 0.00000 -0.00101 0.00011 -0.00090 -0.37273 D22 -2.44012 -0.00000 -0.00094 0.00001 -0.00093 -2.44105 D23 -1.37339 -0.00000 -0.00074 -0.00001 -0.00075 -1.37414 D24 2.77944 -0.00000 -0.00078 -0.00004 -0.00082 2.77862 D25 0.71115 -0.00001 -0.00070 -0.00014 -0.00084 0.71030 D26 0.01154 0.00000 -0.00001 -0.00000 -0.00002 0.01152 D27 -3.08251 0.00000 -0.00033 0.00018 -0.00015 -3.08266 D28 -0.00961 0.00000 0.00011 -0.00003 0.00008 -0.00953 D29 -3.14155 0.00000 -0.00016 0.00005 -0.00011 3.14152 D30 1.14420 -0.00001 -0.00033 -0.00016 -0.00049 1.14370 D31 -0.98470 -0.00002 -0.00040 -0.00021 -0.00061 -0.98531 D32 -3.05102 0.00000 -0.00037 -0.00004 -0.00041 -3.05143 D33 -3.03656 -0.00000 -0.00030 -0.00006 -0.00036 -3.03692 D34 1.11773 -0.00001 -0.00037 -0.00011 -0.00048 1.11725 D35 -0.94859 0.00001 -0.00034 0.00006 -0.00027 -0.94887 D36 -0.95087 -0.00000 -0.00035 0.00003 -0.00032 -0.95119 D37 -3.07977 -0.00001 -0.00042 -0.00002 -0.00044 -3.08021 D38 1.13709 0.00001 -0.00039 0.00016 -0.00023 1.13686 D39 -0.02536 0.00000 0.00026 -0.00012 0.00014 -0.02522 D40 -3.13385 0.00000 -0.00000 0.00012 0.00011 -3.13373 D41 2.02461 -0.00001 0.00038 -0.00013 0.00025 2.02486 D42 -1.08388 -0.00000 0.00012 0.00011 0.00022 -1.08366 D43 -2.16602 0.00000 0.00034 -0.00019 0.00015 -2.16587 D44 1.00868 0.00000 0.00007 0.00005 0.00012 1.00880 D45 0.11122 -0.00001 -0.00081 -0.00017 -0.00098 0.11024 D46 -3.03692 -0.00000 -0.00078 -0.00011 -0.00089 -3.03780 D47 -1.90250 -0.00001 -0.00087 -0.00019 -0.00106 -1.90356 D48 1.23256 -0.00000 -0.00084 -0.00013 -0.00097 1.23158 D49 2.26174 -0.00001 -0.00082 -0.00014 -0.00097 2.26078 D50 -0.88639 -0.00001 -0.00079 -0.00009 -0.00088 -0.88727 D51 -3.12508 0.00000 -0.00034 0.00027 -0.00007 -3.12515 D52 -0.02960 -0.00000 -0.00025 0.00008 -0.00017 -0.02977 D53 -0.01467 0.00000 -0.00009 0.00004 -0.00005 -0.01472 D54 3.08081 -0.00001 -0.00000 -0.00015 -0.00015 3.08066 D55 0.05112 0.00000 0.00002 0.00017 0.00019 0.05132 D56 -3.12723 -0.00001 0.00074 -0.00059 0.00015 -3.12707 D57 -3.05835 0.00000 -0.00024 0.00040 0.00017 -3.05819 D58 0.04648 -0.00000 0.00048 -0.00036 0.00012 0.04661 D59 3.13681 0.00000 -0.00038 0.00021 -0.00017 3.13664 D60 -0.03623 0.00000 -0.00026 0.00022 -0.00004 -0.03627 D61 0.03926 0.00001 -0.00047 0.00039 -0.00008 0.03918 D62 -3.13378 0.00001 -0.00035 0.00040 0.00005 -3.13373 D63 -3.11484 -0.00000 0.00037 -0.00017 0.00020 -3.11464 D64 0.05974 -0.00000 0.00045 -0.00024 0.00021 0.05995 D65 0.05872 -0.00000 0.00024 -0.00018 0.00006 0.05878 D66 -3.04989 -0.00000 0.00033 -0.00025 0.00008 -3.04981 D67 -0.02745 -0.00000 0.00012 -0.00011 0.00000 -0.02745 D68 3.07975 -0.00000 0.00002 -0.00003 -0.00001 3.07974 D69 3.07920 -0.00000 0.00024 -0.00038 -0.00014 3.07905 D70 -0.02496 0.00000 -0.00049 0.00040 -0.00010 -0.02506 D71 0.05544 0.00001 -0.00050 0.00059 0.00009 0.05552 D72 -3.14040 0.00001 -0.00013 0.00037 0.00024 -3.14015 D73 -3.07971 0.00001 -0.00053 0.00053 -0.00000 -3.07971 D74 0.00764 0.00001 -0.00016 0.00031 0.00015 0.00780 D75 0.00323 -0.00000 -0.00016 0.00005 -0.00011 0.00312 D76 3.13472 -0.00000 0.00012 -0.00003 0.00009 3.13481 D77 -3.13149 -0.00000 -0.00001 -0.00010 -0.00011 -3.13161 D78 -0.00000 -0.00000 0.00027 -0.00018 0.00009 0.00009 D79 -3.03246 -0.00001 -0.00154 -0.00050 -0.00204 -3.03450 D80 0.10735 -0.00001 -0.00154 -0.00043 -0.00196 0.10539 D81 0.11991 -0.00001 -0.00184 -0.00042 -0.00225 0.11766 D82 -3.02346 -0.00001 -0.00184 -0.00034 -0.00218 -3.02564 D83 3.14099 0.00000 0.00002 0.00008 0.00010 3.14109 D84 0.00696 0.00000 -0.00010 0.00007 -0.00003 0.00693 D85 0.00117 0.00000 0.00002 0.00000 0.00003 0.00120 D86 -3.13286 -0.00000 -0.00010 -0.00000 -0.00010 -3.13296 D87 3.14085 -0.00000 -0.00000 -0.00007 -0.00007 3.14078 D88 0.00204 -0.00000 -0.00002 -0.00008 -0.00010 0.00194 D89 -0.00248 -0.00000 -0.00000 0.00000 0.00000 -0.00248 D90 -3.14129 -0.00000 -0.00002 -0.00001 -0.00003 -3.14132 D91 0.00056 -0.00000 -0.00002 0.00000 -0.00002 0.00054 D92 -3.13919 -0.00000 -0.00004 -0.00001 -0.00004 -3.13923 D93 3.13478 0.00000 0.00010 0.00001 0.00011 3.13489 D94 -0.00497 0.00000 0.00008 -0.00000 0.00008 -0.00489 D95 -0.00102 -0.00000 -0.00000 -0.00001 -0.00002 -0.00104 D96 3.14077 -0.00000 -0.00003 -0.00002 -0.00005 3.14072 D97 3.13872 -0.00000 0.00001 -0.00000 0.00001 3.13873 D98 -0.00267 -0.00000 -0.00002 -0.00001 -0.00002 -0.00269 D99 -0.00027 0.00000 0.00002 0.00002 0.00005 -0.00022 D100 3.14103 0.00000 0.00005 0.00001 0.00006 3.14108 D101 3.14112 0.00000 0.00005 0.00002 0.00008 3.14120 D102 -0.00077 0.00000 0.00008 0.00001 0.00009 -0.00068 D103 0.00203 -0.00000 -0.00002 -0.00002 -0.00004 0.00200 D104 3.14083 0.00000 0.00000 -0.00001 -0.00000 3.14082 D105 -3.13926 -0.00000 -0.00004 -0.00001 -0.00005 -3.13931 D106 -0.00047 -0.00000 -0.00002 0.00000 -0.00002 -0.00049 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010152 0.001800 NO RMS Displacement 0.001887 0.001200 NO Predicted change in Energy=-1.388762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106831 5.351258 7.709308 2 9 0 -0.401241 7.461728 1.399656 3 9 0 2.909205 10.178385 4.789444 4 8 0 2.650403 5.926788 5.019556 5 1 0 1.717660 5.726860 4.869947 6 7 0 5.326860 6.027523 1.712193 7 7 0 4.964421 8.100562 2.537527 8 7 0 4.768877 7.161064 3.504743 9 7 0 1.848526 7.738489 8.744330 10 7 0 0.003534 9.113162 16.005279 11 6 0 5.294992 7.372043 1.486949 12 6 0 4.989651 5.933775 2.987783 13 6 0 4.373865 7.533648 4.849489 14 6 0 2.845519 7.329501 5.104945 15 6 0 1.972023 8.116478 4.073200 16 6 0 1.143145 7.424632 3.180921 17 6 0 0.399537 8.154971 2.268777 18 6 0 0.408426 9.545431 2.228556 19 6 0 1.247948 10.250645 3.091406 20 6 0 1.999667 9.509227 3.961836 21 6 0 2.493936 7.847501 6.455453 22 6 0 2.146502 7.132503 7.576863 23 6 0 1.704879 5.514231 9.331033 24 6 0 1.608161 6.872245 9.726234 25 6 0 1.263940 7.335873 11.082249 26 6 0 1.134086 6.435991 12.150757 27 6 0 0.810075 6.889222 13.421290 28 6 0 0.609582 8.259302 13.640814 29 6 0 0.737639 9.168259 12.578849 30 6 0 1.063044 8.706011 11.313782 31 6 0 0.274436 8.730997 14.948337 32 1 0 5.526316 7.821148 0.532958 33 1 0 4.896795 5.029024 3.566567 34 1 0 1.089235 6.345200 3.144547 35 1 0 -0.269478 10.044486 1.539720 36 1 0 2.516162 8.922908 6.585867 37 1 0 1.546804 4.637412 9.940844 38 1 0 1.290298 5.374949 12.006898 39 1 0 0.713993 6.188591 14.240458 40 1 0 0.582156 10.225795 12.749388 41 1 0 1.161633 9.404178 10.493594 42 1 0 4.648476 8.573481 4.997894 43 1 0 4.916482 6.910526 5.560759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.110290 0.000000 3 F 5.698295 5.461679 0.000000 4 O 2.803832 4.977172 4.265677 0.000000 5 H 2.890416 4.420682 4.608941 0.965590 0.000000 6 N 6.840418 5.913185 5.704751 4.255846 4.805012 7 N 6.517040 5.522063 3.689497 4.029943 4.649312 8 N 5.295305 5.590340 3.770021 2.882018 3.637396 9 N 2.614739 7.686500 4.766472 4.218911 4.367450 10 N 9.348738 14.704261 11.634972 11.740741 11.764391 11 C 7.277753 5.697607 4.947120 4.643482 5.191205 12 C 5.562624 5.823960 5.058750 3.098425 3.780382 13 C 4.252156 5.891363 3.023816 2.362465 3.212526 14 C 3.352881 4.928296 2.867008 1.418790 1.973765 15 C 4.570109 3.634407 2.375453 2.480026 2.531754 16 C 5.072855 2.357840 3.645472 2.809971 2.462784 17 C 6.354135 1.370110 4.092236 4.194995 3.794635 18 C 7.107342 2.384210 3.634924 5.090257 4.824161 19 C 6.787245 3.655120 2.376621 4.937649 4.883490 20 C 5.598549 4.064650 1.399987 3.791583 3.900064 21 C 2.820148 5.838832 2.895005 2.403211 2.759267 22 C 1.786602 6.690088 4.198669 2.871844 3.080119 23 C 1.678725 8.434170 6.620481 4.433177 4.466169 24 C 2.574891 8.585866 6.082366 4.912533 4.990734 25 C 4.003235 9.825541 7.098321 6.376836 6.433310 26 C 4.674328 10.908508 8.446626 7.308388 7.338503 27 C 6.055876 12.096062 9.472788 8.654606 8.677572 28 C 6.773569 12.308690 9.344405 9.161423 9.196152 29 C 6.336925 11.365899 8.149288 8.444449 8.498873 30 C 5.033497 10.098627 6.938529 7.061237 7.129297 31 C 8.196575 13.624769 10.594340 10.587232 10.615163 32 H 8.324256 6.001357 5.524808 5.655885 6.140145 33 H 5.005001 6.219545 5.653482 2.821956 3.506091 34 H 4.781262 2.552018 4.550964 2.475474 1.937593 35 H 8.107839 2.589907 4.547819 6.131101 5.803536 36 H 3.766478 6.127240 2.226621 3.383502 3.714393 37 H 2.408933 9.204538 7.687356 5.205717 5.189420 38 H 4.374535 10.942099 8.819609 7.139843 7.158390 39 H 6.730308 12.951866 10.490904 9.425670 9.435413 40 H 7.175524 11.722780 8.293258 9.083469 9.144145 41 H 5.007175 9.429496 6.015873 6.653853 6.742198 42 H 4.918785 6.299440 2.375759 3.316285 4.087702 43 H 3.865452 6.774715 3.911903 2.528983 3.480050 6 7 8 9 10 6 N 0.000000 7 N 2.260537 0.000000 8 N 2.193057 1.362497 0.000000 9 N 8.029767 6.954444 6.026204 0.000000 10 N 15.561211 14.388053 13.519710 7.616764 0.000000 11 C 1.363629 1.320504 2.095901 8.042511 15.550335 12 C 1.322735 2.213218 1.349900 6.801581 14.297730 13 C 3.608219 2.452614 1.450240 4.646405 12.084961 14 C 4.400338 3.417004 2.507653 3.795575 11.405069 15 C 4.603588 3.363478 3.009709 4.688025 12.134366 16 C 4.648929 3.933571 3.649693 5.616724 12.985145 17 C 5.395770 4.573112 4.648289 6.648745 13.775573 18 C 6.069045 4.789593 5.131022 6.913338 13.789448 19 C 6.031129 4.329181 4.702478 6.215076 13.023461 20 C 5.315390 3.578094 3.659416 5.102020 12.214170 21 C 5.816898 4.638693 3.788567 2.380629 9.950034 22 C 6.762398 5.854290 4.843535 1.348698 8.919277 23 C 8.451565 7.966520 6.785706 2.304816 7.771257 24 C 8.875086 8.028122 6.984304 1.331274 6.857327 25 C 10.296458 9.342942 8.350672 2.443298 5.383643 26 C 11.256546 10.481242 9.406965 3.716271 4.827290 27 C 12.579619 11.712481 10.681007 4.865551 3.503344 28 C 13.020198 11.927816 11.011167 5.077577 2.585936 29 C 12.206940 10.946863 10.130109 4.240501 3.504621 30 C 10.841814 9.623406 8.780726 2.855725 4.826850 31 C 14.423289 13.282379 12.394375 6.477077 1.156099 32 H 2.155798 2.100499 3.137026 8.997755 16.479173 33 H 2.149572 3.240037 2.136769 6.591083 13.976614 34 H 4.484420 4.297305 3.786177 5.820253 13.199954 35 H 6.890918 5.671698 6.128659 7.855569 14.498079 36 H 6.327399 4.802008 4.203825 2.550990 9.750631 37 H 9.161437 8.859040 7.627186 3.337568 7.693594 38 H 11.077032 10.516516 9.358277 4.067221 5.622905 39 H 13.351476 12.596839 11.517090 5.822093 3.488905 40 H 12.726248 11.313840 10.601164 4.881688 3.489065 41 H 10.289019 8.914011 8.178496 2.511228 5.639553 42 H 4.211643 2.525248 2.058863 4.751075 11.959484 43 H 3.969832 3.249371 2.076477 4.498111 11.750603 11 12 13 14 15 11 C 0.000000 12 C 2.101036 0.000000 13 C 3.490167 2.530759 0.000000 14 C 4.369396 3.320803 1.562938 0.000000 15 C 4.276096 3.879227 2.590591 1.564233 0.000000 16 C 4.484432 4.129839 3.637795 2.570796 1.400661 17 C 5.018935 5.149741 4.779268 3.835111 2.393770 18 C 5.399270 5.882866 5.161518 4.373029 2.808817 19 C 5.219118 5.713707 4.499365 3.890971 2.458226 20 C 4.642390 4.761580 3.213667 2.602570 1.397469 21 C 5.723461 4.681419 2.492339 1.488559 2.453543 22 C 6.859841 5.529929 3.544098 2.576395 3.643392 23 C 8.824400 7.155598 5.593368 4.738785 5.872637 24 C 9.040373 7.597496 5.645283 4.805877 5.799768 25 C 10.407711 9.020376 6.968359 6.183008 7.087841 26 C 11.485039 9.953779 8.062849 7.305534 8.292955 27 C 12.758373 11.280062 9.305463 8.573124 9.499635 28 C 13.055908 11.750752 9.590818 8.872711 9.665190 29 C 12.125432 10.978618 8.696959 7.980190 8.658869 30 C 10.782184 9.613834 7.356837 6.604669 7.321190 31 C 14.431275 13.157225 10.964747 10.269713 11.023976 32 H 1.079493 3.142666 4.476968 5.322730 5.025289 33 H 3.158023 1.078048 2.862252 3.444784 4.282913 34 H 4.635777 3.925187 3.886904 2.810078 2.186123 35 H 6.173173 6.830321 6.230531 5.457580 3.893593 36 H 6.010494 5.291435 2.897604 2.200126 2.694423 37 H 9.643415 7.866309 6.504025 5.685061 6.834761 38 H 11.432203 9.764320 8.086832 7.340023 8.421656 39 H 13.602871 12.040303 10.168290 9.450009 10.424611 40 H 12.537833 11.538475 9.166958 8.482266 9.036437 41 H 10.116020 9.112334 6.758197 6.014756 6.598209 42 H 3.766718 3.335415 1.085674 2.193080 2.868329 43 H 4.117304 2.753108 1.090237 2.161526 3.512405 16 17 18 19 20 16 C 0.000000 17 C 1.385047 0.000000 18 C 2.438155 1.391070 0.000000 19 C 2.829373 2.405904 1.395219 0.000000 20 C 2.385162 2.694601 2.353214 1.368367 0.000000 21 C 3.567354 4.691407 5.009888 4.317916 3.037065 22 C 4.518448 5.680943 6.119438 5.536202 4.328834 23 C 6.464446 7.651986 8.269011 7.846996 6.698894 24 C 6.585021 7.662886 8.049874 7.454145 6.351004 25 C 7.902749 8.893559 9.165256 8.505863 7.480979 26 C 9.024159 10.057235 10.423304 9.830381 8.789337 27 C 10.259764 11.231616 11.510606 10.871862 9.887408 28 C 10.506699 11.374455 11.486263 10.754672 9.857854 29 C 9.566908 10.365262 10.362394 9.562612 8.715612 30 C 8.233576 9.086033 9.147375 8.368246 7.454766 31 C 11.871534 12.693254 12.746532 11.993492 11.148331 32 H 5.136255 5.422949 5.660478 5.545498 5.200391 33 H 4.469625 5.628600 6.506433 6.387894 5.349936 34 H 1.081389 2.125542 3.397649 3.909030 3.392332 35 H 3.398924 2.132926 1.087706 2.180095 3.361870 36 H 3.965308 4.868994 4.880189 3.947469 2.737897 37 H 7.323120 8.517632 9.212162 8.860728 7.725814 38 H 9.062048 10.166266 10.667079 10.161702 9.072954 39 H 11.136666 12.136172 12.475878 11.877994 10.877944 40 H 9.985830 10.684796 10.544240 9.680936 8.929944 41 H 7.575891 8.353976 8.300489 7.450929 6.586137 42 H 4.112005 5.067219 5.156737 4.243956 2.994198 43 H 4.490657 5.726131 6.194260 5.541862 4.221091 21 22 23 24 25 21 C 0.000000 22 C 1.374589 0.000000 23 C 3.786254 2.427127 0.000000 24 C 3.526150 2.230995 1.417653 0.000000 25 C 4.814757 3.620497 2.565065 1.473843 0.000000 26 C 6.023125 4.736097 3.020974 2.508660 1.402982 27 C 7.230253 6.000212 4.406979 3.780299 2.424171 28 C 7.439744 6.356359 5.225830 4.271419 2.797707 29 C 6.505764 5.581134 4.983551 3.763894 2.423726 30 C 5.136910 4.196947 3.811916 2.485992 1.404011 31 C 8.822461 7.771643 6.629317 5.701239 4.227544 32 H 6.653719 7.843085 9.865667 10.038361 11.388190 33 H 4.697149 5.298228 6.607029 7.221778 8.660523 34 H 3.897716 4.624185 6.272331 6.623116 8.001191 35 H 6.052077 7.124865 9.226368 8.978177 10.037321 36 H 1.083514 2.079489 4.451202 3.858963 4.929928 37 H 4.832151 3.489057 1.079661 2.245952 2.943554 38 H 6.195224 4.842239 2.711370 2.746699 2.168155 39 H 8.156377 6.880882 5.053619 4.652433 3.404847 40 H 6.994627 6.226608 5.928279 4.630167 3.405266 41 H 4.528228 3.825936 4.096138 2.683078 2.152874 42 H 2.700660 3.871353 6.066290 5.873238 7.071501 43 H 2.747204 3.433182 5.145776 5.319553 6.633915 26 27 28 29 30 26 C 0.000000 27 C 1.387319 0.000000 28 C 2.412434 1.401966 0.000000 29 C 2.793872 2.430836 1.403700 0.000000 30 C 2.420448 2.793977 2.412521 1.385625 0.000000 31 C 3.719207 2.451717 1.429837 2.453615 3.719209 32 H 12.497344 13.755745 14.006504 13.032637 11.701707 33 H 9.477650 10.829459 11.415137 10.754212 9.393467 34 H 9.006779 10.294918 10.680144 9.853900 8.503559 35 H 11.295368 12.340698 12.263609 11.119552 9.954869 36 H 6.250031 7.332777 7.338099 6.256131 4.950936 37 H 2.879052 4.210335 5.261773 5.304941 4.321167 38 H 1.082086 2.127003 3.384162 3.875792 3.409990 39 H 2.145818 1.082197 2.158313 3.411733 3.876167 40 H 3.876287 3.411175 2.159279 1.082423 2.145218 41 H 3.399571 3.875564 3.394186 2.140962 1.081603 42 H 8.251257 9.408700 9.545232 8.550982 7.263837 43 H 7.613132 8.868539 9.255046 8.474295 7.153323 31 32 33 34 35 31 C 0.000000 32 H 15.369229 0.000000 33 H 12.830257 4.170736 0.000000 34 H 12.070020 5.355979 4.050671 0.000000 35 H 13.483772 6.288723 7.480198 4.255149 0.000000 36 H 8.659853 6.849278 5.472287 4.530274 5.872081 37 H 6.591763 10.699579 7.211602 7.022504 10.154517 38 H 4.576800 12.473132 9.185078 8.917571 11.567164 39 H 2.675468 14.619140 11.522690 11.103359 13.309541 40 H 2.676656 13.396575 11.399419 10.371554 11.243434 41 H 4.591843 10.989573 9.004283 7.960595 9.090101 42 H 10.870527 4.612186 3.830605 4.590024 6.189434 43 H 10.629644 5.145863 2.741758 4.561303 7.272182 36 37 38 39 40 36 H 0.000000 37 H 5.528200 0.000000 38 H 6.593810 2.208695 0.000000 39 H 8.325687 4.646118 2.446004 0.000000 40 H 6.589908 6.328388 4.958172 4.305773 0.000000 41 H 4.163736 4.814140 4.305964 4.957758 2.469708 42 H 2.681514 7.038875 8.404409 10.324381 8.907905 43 H 3.295764 5.975527 7.553801 9.670537 9.025175 41 42 43 41 H 0.000000 42 H 6.561314 0.000000 43 H 6.682069 1.775968 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3069035 0.0580102 0.0547725 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 2788.5563761590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.41D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.001403 -0.000910 0.000531 Rot= 1.000000 0.000015 -0.000007 -0.000058 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 3.44D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2314 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2874 1385. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -1755.13389558 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015685 0.000020781 -0.000021812 2 9 -0.000017392 0.000005233 -0.000001181 3 9 -0.000017363 0.000007256 -0.000018278 4 8 0.000000945 0.000057112 -0.000010608 5 1 -0.000002212 -0.000005416 0.000005189 6 7 -0.000001113 -0.000004369 -0.000003772 7 7 -0.000018053 0.000023131 0.000020027 8 7 0.000001472 0.000017064 -0.000005997 9 7 -0.000016889 -0.000010010 0.000020268 10 7 0.000000361 -0.000009824 -0.000013212 11 6 0.000003787 -0.000046101 0.000027901 12 6 0.000002349 0.000010374 -0.000024653 13 6 0.000015624 0.000012583 -0.000017484 14 6 0.000049794 -0.000078759 0.000004632 15 6 -0.000029848 0.000065408 -0.000010965 16 6 -0.000030317 -0.000035897 -0.000010515 17 6 0.000044712 0.000013431 0.000030058 18 6 -0.000005237 -0.000005382 -0.000006751 19 6 -0.000012884 0.000014762 -0.000022685 20 6 0.000021490 -0.000025683 0.000040863 21 6 -0.000009850 0.000032658 0.000003368 22 6 -0.000012942 -0.000019790 -0.000029524 23 6 -0.000018142 -0.000015697 0.000042961 24 6 0.000012595 0.000009114 -0.000023510 25 6 0.000002320 -0.000015937 -0.000002697 26 6 -0.000012124 0.000008691 0.000021613 27 6 0.000006148 -0.000010659 -0.000020076 28 6 -0.000005224 0.000004397 0.000003886 29 6 0.000003667 -0.000017759 -0.000004124 30 6 0.000003019 0.000012569 0.000012844 31 6 0.000009046 0.000004820 0.000017296 32 1 -0.000003468 0.000002640 0.000003280 33 1 -0.000000888 -0.000005033 -0.000012706 34 1 0.000001465 0.000005605 -0.000009113 35 1 0.000008408 0.000011948 0.000007936 36 1 0.000010741 -0.000011245 0.000001030 37 1 0.000002871 0.000003595 0.000001643 38 1 0.000000751 -0.000003947 0.000000088 39 1 -0.000000230 -0.000004721 0.000003528 40 1 0.000003054 0.000001371 0.000002811 41 1 0.000003560 -0.000003445 0.000000586 42 1 -0.000003877 -0.000006651 -0.000000984 43 1 -0.000005811 -0.000008218 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078759 RMS 0.000018770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049012 RMS 0.000010208 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -9.97D-08 DEPred=-1.39D-07 R= 7.18D-01 Trust test= 7.18D-01 RLast= 6.06D-03 DXMaxT set to 4.09D-01 ITU= 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00186 0.00369 0.00756 0.00976 0.01068 Eigenvalues --- 0.01140 0.01462 0.01514 0.01616 0.01716 Eigenvalues --- 0.01757 0.01779 0.01974 0.02047 0.02051 Eigenvalues --- 0.02075 0.02113 0.02120 0.02138 0.02155 Eigenvalues --- 0.02157 0.02179 0.02188 0.02192 0.02195 Eigenvalues --- 0.02272 0.02285 0.02331 0.02384 0.02418 Eigenvalues --- 0.02460 0.02496 0.02531 0.03476 0.04137 Eigenvalues --- 0.04890 0.05451 0.06126 0.06911 0.07255 Eigenvalues --- 0.07926 0.08668 0.09457 0.12093 0.13004 Eigenvalues --- 0.15636 0.15906 0.15948 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16018 0.16031 0.16062 Eigenvalues --- 0.16288 0.17783 0.19437 0.21134 0.22045 Eigenvalues --- 0.22178 0.22981 0.23042 0.23392 0.23629 Eigenvalues --- 0.23877 0.24001 0.24451 0.24926 0.24951 Eigenvalues --- 0.25004 0.25109 0.25378 0.25774 0.26264 Eigenvalues --- 0.26592 0.27082 0.27966 0.32071 0.32794 Eigenvalues --- 0.34409 0.34619 0.35096 0.35157 0.35334 Eigenvalues --- 0.35494 0.35536 0.35549 0.35604 0.35697 Eigenvalues --- 0.35959 0.36070 0.36106 0.36851 0.38184 Eigenvalues --- 0.38848 0.40250 0.41042 0.41402 0.42198 Eigenvalues --- 0.42565 0.43444 0.43831 0.45044 0.45286 Eigenvalues --- 0.45483 0.46078 0.46419 0.46919 0.48122 Eigenvalues --- 0.48305 0.48798 0.49905 0.51131 0.51619 Eigenvalues --- 0.52977 0.53645 0.54240 0.54661 0.54897 Eigenvalues --- 0.60747 0.66495 1.30717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.72554685D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95474 -0.66132 -0.36872 -0.03678 0.08504 RFO-DIIS coefs: 0.02703 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00190633 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37619 -0.00001 -0.00014 -0.00002 -0.00015 3.37604 R2 3.17233 0.00004 0.00007 0.00003 0.00010 3.17243 R3 2.58913 0.00001 -0.00001 0.00003 0.00002 2.58915 R4 2.64559 -0.00002 -0.00016 -0.00002 -0.00018 2.64541 R5 1.82470 0.00000 -0.00002 0.00000 -0.00001 1.82469 R6 2.68112 -0.00005 -0.00021 0.00001 -0.00019 2.68093 R7 2.57689 -0.00002 -0.00002 -0.00002 -0.00004 2.57685 R8 2.49961 -0.00003 0.00003 -0.00002 0.00002 2.49962 R9 2.57475 -0.00003 -0.00000 -0.00002 -0.00002 2.57472 R10 2.49539 0.00001 0.00000 0.00002 0.00002 2.49541 R11 2.55094 0.00002 -0.00002 0.00002 -0.00001 2.55093 R12 2.74056 -0.00001 -0.00001 0.00000 -0.00000 2.74055 R13 2.54867 0.00002 0.00003 0.00001 0.00003 2.54870 R14 2.51574 -0.00000 -0.00003 0.00005 0.00002 2.51577 R15 2.18471 -0.00001 -0.00003 0.00001 -0.00002 2.18469 R16 2.03995 -0.00000 0.00003 -0.00002 0.00001 2.03995 R17 2.03722 -0.00000 0.00003 -0.00003 0.00001 2.03722 R18 2.95352 0.00000 0.00002 0.00002 0.00003 2.95356 R19 2.05163 -0.00001 0.00001 -0.00002 -0.00001 2.05161 R20 2.06025 0.00000 0.00001 -0.00000 0.00001 2.06026 R21 2.95597 0.00004 -0.00002 0.00019 0.00017 2.95614 R22 2.81297 0.00002 -0.00011 0.00005 -0.00006 2.81291 R23 2.64686 0.00002 0.00007 0.00000 0.00007 2.64693 R24 2.64083 -0.00001 -0.00008 0.00005 -0.00003 2.64080 R25 2.61736 -0.00002 0.00001 -0.00003 -0.00003 2.61733 R26 2.04353 -0.00000 0.00005 -0.00004 0.00002 2.04355 R27 2.62874 -0.00001 -0.00008 0.00004 -0.00004 2.62871 R28 2.63658 -0.00002 0.00001 -0.00002 -0.00002 2.63657 R29 2.05547 -0.00001 0.00005 -0.00004 0.00001 2.05548 R30 2.58584 0.00002 0.00016 -0.00003 0.00013 2.58597 R31 2.59760 0.00002 0.00003 0.00004 0.00006 2.59766 R32 2.04754 -0.00001 0.00003 -0.00003 -0.00001 2.04754 R33 2.67898 -0.00000 0.00006 -0.00006 0.00001 2.67898 R34 2.04026 -0.00000 0.00003 -0.00002 0.00000 2.04027 R35 2.78516 0.00001 -0.00007 0.00007 0.00001 2.78517 R36 2.65125 0.00001 -0.00001 0.00003 0.00002 2.65127 R37 2.65320 0.00001 -0.00001 0.00001 0.00000 2.65320 R38 2.62165 -0.00001 -0.00002 -0.00001 -0.00002 2.62163 R39 2.04485 0.00000 0.00005 -0.00004 0.00002 2.04486 R40 2.64933 0.00000 -0.00001 0.00001 -0.00000 2.64933 R41 2.04506 0.00000 0.00004 -0.00002 0.00002 2.04508 R42 2.65261 -0.00000 -0.00003 0.00001 -0.00002 2.65259 R43 2.70200 0.00000 0.00005 -0.00003 0.00002 2.70202 R44 2.61845 -0.00001 0.00002 -0.00001 0.00000 2.61846 R45 2.04548 0.00000 0.00003 -0.00002 0.00001 2.04550 R46 2.04393 -0.00000 0.00001 -0.00001 0.00000 2.04393 A1 1.55094 0.00001 -0.00006 0.00009 0.00004 1.55097 A2 1.92504 0.00001 0.00006 0.00006 0.00012 1.92515 A3 1.79591 -0.00002 0.00004 -0.00007 -0.00002 1.79589 A4 1.79290 -0.00002 0.00000 -0.00002 -0.00001 1.79289 A5 1.90877 0.00000 0.00003 -0.00003 0.00000 1.90877 A6 2.11787 -0.00001 0.00005 -0.00000 0.00004 2.11791 A7 2.25651 0.00001 -0.00008 0.00003 -0.00005 2.25647 A8 1.96707 0.00001 -0.00011 0.00011 0.00000 1.96707 A9 2.00248 0.00003 -0.00003 0.00005 0.00002 2.00251 A10 2.15456 -0.00001 0.00001 -0.00002 -0.00001 2.15455 A11 2.12612 -0.00002 0.00002 -0.00004 -0.00001 2.12610 A12 1.92471 0.00001 -0.00005 0.00006 0.00001 1.92472 A13 2.21328 -0.00002 -0.00007 -0.00003 -0.00010 2.21318 A14 2.14519 0.00001 0.00012 -0.00003 0.00009 2.14528 A15 1.96530 0.00000 0.00001 0.00000 0.00001 1.96531 A16 1.87960 0.00000 0.00010 -0.00003 0.00007 1.87967 A17 1.89921 -0.00000 -0.00016 0.00007 -0.00009 1.89912 A18 1.92848 -0.00000 -0.00007 0.00007 -0.00000 1.92847 A19 1.88116 -0.00001 0.00004 -0.00008 -0.00004 1.88112 A20 1.90959 0.00000 0.00009 -0.00003 0.00005 1.90964 A21 1.82738 -0.00001 0.00003 0.00001 0.00004 1.82742 A22 1.96158 -0.00000 -0.00002 -0.00000 -0.00002 1.96156 A23 1.94568 0.00000 0.00018 -0.00012 0.00006 1.94574 A24 1.95254 0.00001 0.00000 0.00009 0.00009 1.95263 A25 1.91112 0.00002 0.00006 0.00007 0.00013 1.91126 A26 1.86654 -0.00002 -0.00024 -0.00005 -0.00029 1.86625 A27 2.09686 -0.00002 0.00008 -0.00012 -0.00004 2.09682 A28 2.14471 0.00002 -0.00018 0.00015 -0.00003 2.14468 A29 2.04117 0.00001 0.00010 -0.00002 0.00008 2.04125 A30 2.06780 -0.00002 -0.00015 0.00004 -0.00011 2.06769 A31 2.14597 0.00001 0.00022 -0.00005 0.00018 2.14614 A32 2.06853 0.00000 -0.00008 0.00001 -0.00007 2.06845 A33 2.05414 -0.00000 0.00002 -0.00001 0.00001 2.05415 A34 2.08420 -0.00002 -0.00012 0.00004 -0.00009 2.08411 A35 2.14442 0.00002 0.00011 -0.00003 0.00008 2.14450 A36 2.08426 0.00000 0.00002 0.00001 0.00003 2.08429 A37 2.06342 0.00001 0.00008 -0.00002 0.00006 2.06348 A38 2.13501 -0.00001 -0.00010 0.00001 -0.00010 2.13492 A39 2.03765 -0.00000 -0.00007 0.00002 -0.00005 2.03760 A40 2.02874 0.00003 -0.00004 0.00012 0.00008 2.02882 A41 2.06458 -0.00002 0.00006 -0.00010 -0.00005 2.06453 A42 2.18931 -0.00000 -0.00002 -0.00001 -0.00003 2.18928 A43 2.23807 -0.00000 -0.00003 0.00003 -0.00000 2.23807 A44 2.03727 -0.00000 0.00008 -0.00004 0.00004 2.03731 A45 2.00783 0.00000 -0.00004 0.00001 -0.00003 2.00780 A46 1.95939 -0.00002 0.00015 -0.00013 0.00001 1.95941 A47 2.19529 0.00001 -0.00007 0.00007 0.00001 2.19529 A48 2.12742 0.00001 -0.00008 0.00005 -0.00002 2.12739 A49 1.95912 -0.00002 -0.00001 -0.00004 -0.00006 1.95907 A50 2.09654 0.00001 -0.00002 0.00004 0.00001 2.09655 A51 2.22751 0.00000 0.00003 0.00001 0.00004 2.22755 A52 1.98819 0.00000 0.00003 -0.00003 0.00000 1.98820 A53 2.11307 0.00001 -0.00008 0.00006 -0.00002 2.11304 A54 2.18188 -0.00001 0.00005 -0.00003 0.00002 2.18190 A55 2.11830 0.00001 -0.00002 0.00004 0.00002 2.11833 A56 2.08532 -0.00000 0.00003 -0.00002 0.00001 2.08534 A57 2.07956 -0.00001 -0.00001 -0.00002 -0.00004 2.07952 A58 2.10547 0.00001 -0.00000 0.00002 0.00002 2.10549 A59 2.11101 -0.00000 -0.00002 0.00001 -0.00001 2.11100 A60 2.06668 -0.00000 0.00002 -0.00003 -0.00001 2.06667 A61 2.08986 0.00000 0.00003 -0.00002 0.00001 2.08987 A62 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 A63 2.09609 -0.00000 -0.00003 0.00001 -0.00002 2.09607 A64 2.09591 -0.00000 -0.00004 0.00001 -0.00002 2.09588 A65 2.09336 0.00000 0.00004 -0.00001 0.00003 2.09338 A66 2.09392 0.00000 -0.00001 0.00000 -0.00000 2.09392 A67 2.08993 0.00001 0.00003 -0.00000 0.00003 2.08995 A68 2.09480 -0.00000 -0.00004 0.00002 -0.00002 2.09478 A69 2.09845 -0.00000 0.00002 -0.00002 -0.00000 2.09845 A70 2.10565 0.00000 -0.00001 0.00001 0.00000 2.10566 A71 2.08498 -0.00000 -0.00000 -0.00000 -0.00001 2.08498 A72 2.09255 0.00000 0.00001 -0.00001 0.00000 2.09255 A73 3.14230 -0.00000 -0.00012 0.00010 -0.00001 3.14228 A74 3.14171 -0.00001 0.00040 -0.00035 0.00005 3.14177 D1 -0.00815 0.00000 -0.00004 0.00016 0.00012 -0.00803 D2 3.08383 -0.00000 0.00004 -0.00000 0.00003 3.08387 D3 0.00281 -0.00000 0.00011 -0.00020 -0.00009 0.00271 D4 3.13811 0.00000 0.00009 0.00003 0.00012 3.13823 D5 -2.81172 -0.00000 0.00096 -0.00035 0.00061 -2.81112 D6 -0.68864 0.00001 0.00097 -0.00024 0.00073 -0.68790 D7 1.40674 -0.00002 0.00078 -0.00038 0.00039 1.40713 D8 0.00210 -0.00000 0.00005 -0.00016 -0.00011 0.00200 D9 3.13601 0.00000 -0.00009 0.00014 0.00005 3.13606 D10 -0.00227 -0.00000 0.00002 -0.00005 -0.00003 -0.00230 D11 -3.14070 0.00000 -0.00011 0.00014 0.00003 -3.14067 D12 -0.00045 -0.00000 0.00011 -0.00030 -0.00019 -0.00064 D13 -3.13403 -0.00000 0.00017 -0.00027 -0.00011 -3.13414 D14 -0.00105 0.00000 -0.00010 0.00029 0.00019 -0.00086 D15 -3.13509 -0.00000 0.00005 -0.00001 0.00003 -3.13506 D16 0.00181 0.00000 -0.00008 0.00022 0.00014 0.00195 D17 3.14039 0.00000 0.00005 0.00004 0.00009 3.14048 D18 3.13457 0.00000 -0.00015 0.00019 0.00005 3.13461 D19 -0.01004 0.00000 -0.00002 0.00001 -0.00001 -0.01004 D20 1.75769 0.00000 -0.00071 0.00008 -0.00062 1.75707 D21 -0.37273 0.00000 -0.00069 0.00001 -0.00067 -0.37341 D22 -2.44105 -0.00000 -0.00076 0.00003 -0.00073 -2.44178 D23 -1.37414 0.00000 -0.00063 0.00011 -0.00052 -1.37466 D24 2.77862 0.00000 -0.00061 0.00004 -0.00057 2.77805 D25 0.71030 -0.00000 -0.00069 0.00006 -0.00062 0.70968 D26 0.01152 -0.00000 -0.00005 -0.00007 -0.00012 0.01141 D27 -3.08266 0.00000 -0.00012 0.00008 -0.00004 -3.08270 D28 -0.00953 -0.00000 0.00013 -0.00008 0.00005 -0.00948 D29 3.14152 0.00000 -0.00007 0.00006 -0.00001 3.14152 D30 1.14370 -0.00000 -0.00023 0.00006 -0.00018 1.14353 D31 -0.98531 -0.00000 -0.00023 0.00000 -0.00023 -0.98554 D32 -3.05143 0.00000 0.00003 -0.00004 -0.00001 -3.05144 D33 -3.03692 -0.00000 -0.00015 0.00007 -0.00008 -3.03700 D34 1.11725 -0.00000 -0.00015 0.00002 -0.00013 1.11712 D35 -0.94887 0.00000 0.00010 -0.00002 0.00008 -0.94879 D36 -0.95119 -0.00000 -0.00006 0.00002 -0.00004 -0.95124 D37 -3.08021 -0.00000 -0.00006 -0.00003 -0.00009 -3.08030 D38 1.13686 0.00001 0.00019 -0.00008 0.00012 1.13698 D39 -0.02522 -0.00000 0.00007 0.00023 0.00030 -0.02492 D40 -3.13373 -0.00000 0.00006 0.00012 0.00018 -3.13355 D41 2.02486 -0.00001 0.00009 0.00030 0.00040 2.02526 D42 -1.08366 -0.00001 0.00009 0.00020 0.00028 -1.08338 D43 -2.16587 0.00001 0.00002 0.00041 0.00043 -2.16544 D44 1.00880 0.00001 0.00001 0.00031 0.00032 1.00911 D45 0.11024 -0.00000 -0.00088 -0.00010 -0.00097 0.10926 D46 -3.03780 0.00000 -0.00077 0.00004 -0.00073 -3.03853 D47 -1.90356 0.00000 -0.00105 -0.00009 -0.00114 -1.90470 D48 1.23158 0.00000 -0.00094 0.00005 -0.00090 1.23069 D49 2.26078 -0.00001 -0.00094 -0.00021 -0.00115 2.25962 D50 -0.88727 -0.00001 -0.00084 -0.00007 -0.00091 -0.88818 D51 -3.12515 0.00000 0.00002 -0.00004 -0.00003 -3.12518 D52 -0.02977 -0.00000 -0.00020 0.00001 -0.00018 -0.02996 D53 -0.01472 0.00000 0.00002 0.00006 0.00008 -0.01464 D54 3.08066 -0.00000 -0.00019 0.00012 -0.00008 3.08058 D55 0.05132 -0.00000 0.00003 -0.00001 0.00002 0.05134 D56 -3.12707 -0.00001 -0.00002 0.00009 0.00007 -3.12701 D57 -3.05819 0.00000 0.00002 -0.00011 -0.00009 -3.05828 D58 0.04661 -0.00000 -0.00003 -0.00001 -0.00004 0.04656 D59 3.13664 0.00001 -0.00024 0.00029 0.00004 3.13668 D60 -0.03627 0.00000 0.00002 -0.00009 -0.00007 -0.03633 D61 0.03918 0.00001 -0.00005 0.00023 0.00018 0.03936 D62 -3.13373 0.00000 0.00022 -0.00014 0.00007 -3.13366 D63 -3.11464 -0.00001 0.00021 -0.00031 -0.00010 -3.11474 D64 0.05995 -0.00000 0.00027 -0.00027 0.00000 0.05995 D65 0.05878 -0.00000 -0.00006 0.00008 0.00002 0.05880 D66 -3.04981 0.00000 -0.00000 0.00012 0.00011 -3.04970 D67 -0.02745 -0.00000 0.00006 -0.00003 0.00003 -0.02742 D68 3.07974 -0.00000 -0.00000 -0.00007 -0.00007 3.07967 D69 3.07905 -0.00000 -0.00006 0.00010 0.00004 3.07909 D70 -0.02506 0.00000 -0.00001 -0.00000 -0.00001 -0.02507 D71 0.05552 0.00001 0.00029 0.00030 0.00059 0.05611 D72 -3.14015 0.00001 0.00038 0.00012 0.00050 -3.13966 D73 -3.07971 0.00001 0.00019 0.00016 0.00035 -3.07936 D74 0.00780 0.00000 0.00028 -0.00002 0.00026 0.00806 D75 0.00312 0.00000 -0.00016 0.00021 0.00005 0.00317 D76 3.13481 0.00000 0.00005 0.00006 0.00011 3.13492 D77 -3.13161 -0.00000 -0.00015 -0.00004 -0.00018 -3.13179 D78 0.00009 -0.00000 0.00006 -0.00019 -0.00013 -0.00004 D79 -3.03450 -0.00001 -0.00181 -0.00026 -0.00207 -3.03657 D80 0.10539 -0.00001 -0.00170 -0.00030 -0.00200 0.10339 D81 0.11766 -0.00001 -0.00203 -0.00010 -0.00213 0.11552 D82 -3.02564 -0.00001 -0.00192 -0.00014 -0.00206 -3.02770 D83 3.14109 0.00000 0.00013 -0.00001 0.00012 3.14121 D84 0.00693 0.00000 0.00002 0.00000 0.00002 0.00695 D85 0.00120 0.00000 0.00002 0.00002 0.00005 0.00124 D86 -3.13296 0.00000 -0.00009 0.00004 -0.00005 -3.13301 D87 3.14078 -0.00000 -0.00010 0.00000 -0.00010 3.14068 D88 0.00194 -0.00000 -0.00013 0.00001 -0.00012 0.00182 D89 -0.00248 -0.00000 0.00001 -0.00003 -0.00003 -0.00250 D90 -3.14132 -0.00000 -0.00003 -0.00002 -0.00005 -3.14137 D91 0.00054 -0.00000 -0.00001 0.00000 -0.00001 0.00053 D92 -3.13923 -0.00000 -0.00004 -0.00001 -0.00005 -3.13928 D93 3.13489 -0.00000 0.00009 -0.00001 0.00008 3.13497 D94 -0.00489 -0.00000 0.00007 -0.00002 0.00005 -0.00484 D95 -0.00104 -0.00000 -0.00002 -0.00002 -0.00004 -0.00108 D96 3.14072 -0.00000 -0.00007 0.00001 -0.00007 3.14065 D97 3.13873 -0.00000 0.00000 -0.00001 -0.00001 3.13873 D98 -0.00269 0.00000 -0.00005 0.00002 -0.00003 -0.00272 D99 -0.00022 0.00000 0.00005 0.00001 0.00006 -0.00016 D100 3.14108 0.00000 0.00005 0.00003 0.00007 3.14116 D101 3.14120 0.00000 0.00010 -0.00002 0.00009 3.14129 D102 -0.00068 0.00000 0.00010 0.00000 0.00010 -0.00058 D103 0.00200 0.00000 -0.00005 0.00002 -0.00003 0.00197 D104 3.14082 0.00000 -0.00001 0.00001 -0.00000 3.14082 D105 -3.13931 -0.00000 -0.00004 -0.00000 -0.00004 -3.13935 D106 -0.00049 -0.00000 -0.00000 -0.00001 -0.00002 -0.00050 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010815 0.001800 NO RMS Displacement 0.001906 0.001200 NO Predicted change in Energy=-8.599179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107599 5.351271 7.709284 2 9 0 -0.403056 7.460778 1.402243 3 9 0 2.909428 10.178381 4.789132 4 8 0 2.652035 5.926791 5.019714 5 1 0 1.719396 5.726468 4.870029 6 7 0 5.327371 6.027927 1.711431 7 7 0 4.963436 8.100910 2.536275 8 7 0 4.769409 7.161575 3.503935 9 7 0 1.849274 7.738458 8.744288 10 7 0 0.001910 9.113474 16.004592 11 6 0 5.294193 7.372328 1.485785 12 6 0 4.990945 5.934313 2.987247 13 6 0 4.374874 7.534189 4.848812 14 6 0 2.846715 7.329465 5.105029 15 6 0 1.972243 8.116201 4.073792 16 6 0 1.142777 7.424026 3.182260 17 6 0 0.398361 8.154188 2.270654 18 6 0 0.406902 9.544627 2.230284 19 6 0 1.246907 10.250155 3.092395 20 6 0 1.999515 9.508935 3.962332 21 6 0 2.495392 7.847436 6.455579 22 6 0 2.147491 7.132433 7.576883 23 6 0 1.705031 5.514204 9.330915 24 6 0 1.608417 6.872232 9.726104 25 6 0 1.263881 7.335930 11.082017 26 6 0 1.131076 6.435823 12.149987 27 6 0 0.806677 6.889104 13.420389 28 6 0 0.608763 8.259484 13.640377 29 6 0 0.739843 9.168668 12.578990 30 6 0 1.065591 8.706369 11.314027 31 6 0 0.273141 8.731260 14.947762 32 1 0 5.524554 7.821325 0.531506 33 1 0 4.899251 5.029618 3.566313 34 1 0 1.089032 6.344578 3.145867 35 1 0 -0.271691 10.043521 1.542002 36 1 0 2.518003 8.922813 6.586146 37 1 0 1.546753 4.637373 9.940660 38 1 0 1.285183 5.374512 12.005777 39 1 0 0.708270 6.188278 14.239127 40 1 0 0.586416 10.226451 12.749901 41 1 0 1.166500 9.404734 10.494290 42 1 0 4.649151 8.574129 4.997029 43 1 0 4.918040 6.911265 5.559842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.108599 0.000000 3 F 5.698351 5.461587 0.000000 4 O 2.803822 4.977228 4.265611 0.000000 5 H 2.890128 4.420201 4.608931 0.965583 0.000000 6 N 6.840982 5.914935 5.704819 4.255865 4.804696 7 N 6.517388 5.522231 3.689200 4.029496 4.648460 8 N 5.295979 5.591156 3.769930 2.881935 3.637076 9 N 2.614695 7.684772 4.766593 4.218887 4.367476 10 N 9.348809 14.701156 11.635043 11.740768 11.764355 11 C 7.278117 5.698548 4.947033 4.643192 5.190485 12 C 5.563386 5.825597 5.058815 3.098626 3.780358 13 C 4.252995 5.891760 3.023714 2.362437 3.212455 14 C 3.352862 4.928375 2.867062 1.418687 1.973745 15 C 4.569460 3.634392 2.375418 2.480001 2.531551 16 C 5.071602 2.357840 3.645485 2.809949 2.462267 17 C 6.352680 1.370118 4.092132 4.194959 3.794168 18 C 7.106057 2.384138 3.634829 5.090215 4.823819 19 C 6.786422 3.655081 2.376561 4.937654 4.883336 20 C 5.597991 4.064647 1.399891 3.791517 3.899928 21 C 2.820106 5.838382 2.895129 2.403148 2.759464 22 C 1.786522 6.688743 4.198798 2.871803 3.080107 23 C 1.678777 8.431904 6.620643 4.433226 4.465956 24 C 2.574892 8.583651 6.082511 4.912545 4.990646 25 C 4.003256 9.823049 7.098433 6.376845 6.433246 26 C 4.674366 10.904958 8.446980 7.308435 7.338058 27 C 6.055910 12.092398 9.473093 8.654636 8.677178 28 C 6.773631 12.305837 9.344504 9.161454 9.196122 29 C 6.336979 11.364100 8.149142 8.444459 8.499196 30 C 5.033551 10.097123 6.938358 7.061249 7.129683 31 C 8.196653 13.621763 10.594429 10.587271 10.615136 32 H 8.324497 6.002061 5.524669 5.655496 6.139253 33 H 5.006096 6.221591 5.653710 2.822636 3.506673 34 H 4.780054 2.551951 4.551066 2.475647 1.937048 35 H 8.106393 2.589856 4.547698 6.131079 5.803201 36 H 3.766402 6.127233 2.226864 3.383463 3.714761 37 H 2.408991 9.202061 7.687515 5.205761 5.189145 38 H 4.374558 10.937897 8.820164 7.139913 7.157605 39 H 6.730345 12.947582 10.491350 9.425718 9.434809 40 H 7.175597 11.721661 8.292921 9.083482 9.144718 41 H 5.007244 9.429093 6.015410 6.653862 6.742970 42 H 4.919617 6.299749 2.375601 3.316231 4.087636 43 H 3.866816 6.775076 3.911848 2.528973 3.480073 6 7 8 9 10 6 N 0.000000 7 N 2.260547 0.000000 8 N 2.193069 1.362484 0.000000 9 N 8.030202 6.954768 6.026713 0.000000 10 N 15.561991 14.388801 13.520553 7.616787 0.000000 11 C 1.363609 1.320515 2.095888 8.042846 15.551064 12 C 1.322744 2.213204 1.349895 6.802099 14.298560 13 C 3.608217 2.452632 1.450238 4.647054 12.085875 14 C 4.400473 3.416743 2.507676 3.795572 11.405090 15 C 4.604185 3.363247 3.010014 4.687359 12.133456 16 C 4.650082 3.933561 3.650318 5.615529 12.983374 17 C 5.397116 4.573107 4.648906 6.647249 13.773106 18 C 6.070206 4.789567 5.131529 6.911941 13.787004 19 C 6.031953 4.329100 4.702841 6.214126 13.021785 20 C 5.315882 3.577849 3.659582 5.101398 12.213223 21 C 5.817015 4.638581 3.788636 2.380658 9.950073 22 C 6.762773 5.854505 4.843987 1.348715 8.919322 23 C 8.452325 7.967144 6.786600 2.304831 7.771315 24 C 8.875722 8.028664 6.985053 1.331286 6.857364 25 C 10.297121 9.343533 8.351434 2.443295 5.383677 26 C 11.257829 10.482507 9.408421 3.716377 4.827298 27 C 12.580858 11.713712 10.682394 4.865628 3.503367 28 C 13.020939 11.928512 11.011985 5.077600 2.585940 29 C 12.207108 10.946916 10.130273 4.240434 3.504617 30 C 10.841894 9.623342 8.780785 2.855621 4.826857 31 C 14.424066 13.283117 12.395220 6.477109 1.156090 32 H 2.155778 2.100505 3.137013 8.998018 16.479855 33 H 2.149533 3.240051 2.136818 6.591783 13.977576 34 H 4.485688 4.297361 3.786935 5.819208 13.198312 35 H 6.892257 5.671761 6.129232 7.853963 14.495046 36 H 6.327382 4.801784 4.203667 2.550974 9.750599 37 H 9.162255 8.859725 7.628141 3.337597 7.693717 38 H 11.078799 10.518282 9.360274 4.067401 5.622913 39 H 13.353088 12.598466 11.518875 5.822217 3.488924 40 H 12.726039 11.313460 10.600885 4.881583 3.489037 41 H 10.288551 8.913287 8.177883 2.511009 5.639550 42 H 4.211684 2.525475 2.058907 4.751800 11.960526 43 H 3.969647 3.249503 2.076414 4.499141 11.752058 11 12 13 14 15 11 C 0.000000 12 C 2.101007 0.000000 13 C 3.490171 2.530725 0.000000 14 C 4.369315 3.321020 1.562955 0.000000 15 C 4.276269 3.879920 2.590758 1.564322 0.000000 16 C 4.484970 4.131062 3.638129 2.570873 1.400697 17 C 5.019611 5.151037 4.779535 3.835139 2.393712 18 C 5.399886 5.883945 5.161720 4.373076 2.808775 19 C 5.219540 5.714487 4.499516 3.891081 2.458254 20 C 4.642551 4.762076 3.213689 2.602613 1.397453 21 C 5.723449 4.681576 2.492444 1.488525 2.453330 22 C 6.860084 5.530415 3.544717 2.576393 3.642823 23 C 8.825008 7.156525 5.594430 4.738853 5.871893 24 C 9.040901 7.598249 5.646189 4.805911 5.799005 25 C 10.408285 9.021133 6.969249 6.183024 7.087017 26 C 11.486243 9.955195 8.064477 7.305713 8.291933 27 C 12.759548 11.281409 9.306992 8.573266 9.498588 28 C 13.056584 11.751558 9.591729 8.872740 9.664323 29 C 12.125515 10.978818 8.697162 7.980079 8.658226 30 C 10.782165 9.613947 7.356927 6.604538 7.320609 31 C 14.431994 13.158058 10.965673 10.269747 11.023087 32 H 1.079497 3.142644 4.476979 5.322580 5.025301 33 H 3.157984 1.078053 2.862280 3.445264 4.283912 34 H 4.636326 3.926628 3.887409 2.810297 2.186265 35 H 6.173937 6.831520 6.230755 5.457630 3.893555 36 H 6.010401 5.291376 2.897340 2.200118 2.694513 37 H 9.644075 7.867304 6.505131 5.685119 6.833990 38 H 11.433882 9.766265 8.089039 7.340337 8.420528 39 H 13.604425 12.042035 10.170225 9.450238 10.423461 40 H 12.537523 11.538273 9.166673 8.482072 9.035957 41 H 10.115418 9.111855 6.757517 6.014483 6.597904 42 H 3.766860 3.335367 1.085667 2.193087 2.868432 43 H 4.117281 2.752816 1.090241 2.161511 3.512539 16 17 18 19 20 16 C 0.000000 17 C 1.385033 0.000000 18 C 2.438179 1.391051 0.000000 19 C 2.829474 2.405902 1.395210 0.000000 20 C 2.385238 2.694590 2.353228 1.368436 0.000000 21 C 3.566996 4.690974 5.009527 4.317728 3.036898 22 C 4.517432 5.679745 6.118370 5.535510 4.328353 23 C 6.462933 7.650110 8.267310 7.845906 6.698229 24 C 6.583555 7.661030 8.048146 7.452996 6.350293 25 C 7.901177 8.891501 9.163293 8.504532 7.480175 26 C 9.022019 10.054396 10.420634 9.828658 8.788396 27 C 10.257602 11.228702 11.507826 10.870047 9.886415 28 C 10.505016 11.372157 11.484013 10.753136 9.856970 29 C 9.565807 10.363762 10.360884 9.561497 8.714892 30 C 8.232618 9.084751 9.146089 8.367281 7.454109 31 C 11.869800 12.690853 12.744163 11.991872 11.147412 32 H 5.136566 5.423402 5.660916 5.545776 5.200432 33 H 4.471217 5.630247 6.507801 6.388913 5.350662 34 H 1.081398 2.125491 3.397633 3.909132 3.392455 35 H 3.398959 2.132952 1.087712 2.180036 3.361869 36 H 3.965357 4.868998 4.880260 3.947635 2.738023 37 H 7.321517 8.515620 9.210336 8.859569 7.725122 38 H 9.059539 10.162956 10.664028 10.159810 9.071975 39 H 11.134190 12.132815 12.472699 11.875968 10.876883 40 H 9.985133 10.683832 10.543218 9.680095 8.929336 41 H 7.575590 8.353568 8.300021 7.450453 6.585685 42 H 4.112273 5.067415 5.156881 4.244050 2.994166 43 H 4.490927 5.726352 6.194426 5.541993 4.221103 21 22 23 24 25 21 C 0.000000 22 C 1.374623 0.000000 23 C 3.786317 2.427152 0.000000 24 C 3.526199 2.231021 1.417656 0.000000 25 C 4.814788 3.620517 2.565085 1.473846 0.000000 26 C 6.023312 4.736206 3.020923 2.508688 1.402993 27 C 7.230403 6.000296 4.406948 3.780319 2.424185 28 C 7.439789 6.356405 5.225881 4.271453 2.797737 29 C 6.505672 5.581110 4.983642 3.763907 2.423730 30 C 5.136790 4.196907 3.812026 2.486005 1.404012 31 C 8.822511 7.771697 6.629384 5.701285 4.227587 32 H 6.653657 7.843243 9.866162 10.038801 11.388688 33 H 4.697499 5.298933 6.608215 7.222731 8.661455 34 H 3.897515 4.623306 6.270869 6.621760 7.999740 35 H 6.051676 7.123670 9.224387 8.976158 10.034985 36 H 1.083510 2.079495 4.451213 3.858959 4.929896 37 H 4.832205 3.489076 1.079663 2.245981 2.943624 38 H 6.195535 4.842413 2.711213 2.746735 2.168167 39 H 8.156606 6.881008 5.053559 4.652465 3.404872 40 H 6.994454 6.226557 5.928409 4.630186 3.405276 41 H 4.527949 3.825828 4.096302 2.683090 2.152872 42 H 2.700765 3.872007 6.067418 5.874238 7.072501 43 H 2.747360 3.434139 5.147446 5.320984 6.635332 26 27 28 29 30 26 C 0.000000 27 C 1.387306 0.000000 28 C 2.412428 1.401965 0.000000 29 C 2.793841 2.430808 1.403688 0.000000 30 C 2.420433 2.793966 2.412530 1.385627 0.000000 31 C 3.719223 2.451747 1.429850 2.453613 3.719223 32 H 12.498454 13.756842 14.007122 13.032676 11.701641 33 H 9.479242 10.830959 11.416089 10.754569 9.393749 34 H 9.004681 10.292815 10.678589 9.852981 8.502791 35 H 11.292148 12.337314 12.260859 11.117719 9.953330 36 H 6.250201 7.332904 7.338077 6.255915 4.950677 37 H 2.878947 4.210287 5.261883 5.305140 4.321386 38 H 1.082094 2.126990 3.384158 3.875769 3.409987 39 H 2.145821 1.082208 2.158309 3.411712 3.876167 40 H 3.876262 3.411151 2.159261 1.082430 2.145225 41 H 3.399562 3.875555 3.394191 2.140966 1.081603 42 H 8.253122 9.410468 9.546266 8.551158 7.263873 43 H 7.615586 8.870851 9.256490 8.474765 7.153629 31 32 33 34 35 31 C 0.000000 32 H 15.369897 0.000000 33 H 12.831228 4.170693 0.000000 34 H 12.068415 5.356259 4.052612 0.000000 35 H 13.480848 6.289334 7.481691 4.255130 0.000000 36 H 8.659833 6.849182 5.472358 4.530428 5.872118 37 H 6.591893 10.700123 7.212864 7.020917 10.152371 38 H 4.576818 12.474696 9.187219 8.915016 11.563481 39 H 2.675492 14.620612 11.524573 11.100893 13.305646 40 H 2.676627 13.396231 11.399382 10.371067 11.242189 41 H 4.591848 10.988944 9.003996 7.960520 9.089550 42 H 10.871579 4.612368 3.830543 4.590441 6.189590 43 H 10.631110 5.145894 2.741369 4.561766 7.272371 36 37 38 39 40 36 H 0.000000 37 H 5.528208 0.000000 38 H 6.594140 2.208280 0.000000 39 H 8.325919 4.645985 2.445996 0.000000 40 H 6.589565 6.328654 4.958156 4.305750 0.000000 41 H 4.163219 4.814440 4.305970 4.957759 2.469715 42 H 2.681169 7.040058 8.406924 10.326626 8.907469 43 H 3.295422 5.977268 7.557072 9.673410 9.024986 41 42 43 41 H 0.000000 42 H 6.560385 0.000000 43 H 6.681334 1.776000 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068485 0.0580143 0.0547779 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 2788.5641079782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.42D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.001964 -0.001142 0.000679 Rot= 1.000000 0.000019 -0.000007 -0.000076 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2396 1532. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3283 1790. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -1755.13389567 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000002675 -0.000000248 2 9 -0.000012862 -0.000001698 -0.000001293 3 9 0.000008716 0.000014122 0.000002505 4 8 0.000000911 0.000006851 -0.000011673 5 1 -0.000002117 -0.000001244 0.000005493 6 7 0.000000789 -0.000004900 0.000010422 7 7 0.000014081 0.000023267 0.000017328 8 7 -0.000021191 0.000007365 -0.000004472 9 7 -0.000009232 -0.000017514 0.000005761 10 7 -0.000006771 -0.000002758 0.000004328 11 6 -0.000017645 -0.000025760 0.000011173 12 6 0.000013991 -0.000004267 -0.000029454 13 6 -0.000003475 0.000004397 -0.000014742 14 6 0.000050671 -0.000033412 -0.000016198 15 6 -0.000017260 0.000033305 0.000000267 16 6 -0.000018276 -0.000006469 -0.000011123 17 6 0.000021448 -0.000008749 0.000013153 18 6 -0.000000247 0.000028867 0.000000083 19 6 0.000008442 -0.000012443 0.000000415 20 6 -0.000024833 -0.000006433 -0.000004423 21 6 -0.000014092 0.000021806 0.000027219 22 6 -0.000003698 0.000010671 -0.000017280 23 6 -0.000004988 -0.000000168 0.000020106 24 6 0.000009078 0.000001052 -0.000028002 25 6 -0.000002089 -0.000016077 0.000006059 26 6 -0.000004410 -0.000001301 0.000008720 27 6 0.000002200 -0.000014123 -0.000002848 28 6 -0.000008284 0.000004658 0.000009683 29 6 0.000001913 -0.000002981 -0.000006084 30 6 0.000002631 0.000010749 0.000010599 31 6 0.000021327 -0.000007245 -0.000008240 32 1 -0.000003678 0.000002675 0.000005596 33 1 -0.000001843 0.000002454 -0.000006563 34 1 0.000003502 0.000010598 -0.000000938 35 1 0.000007883 0.000001188 0.000007441 36 1 0.000005350 -0.000007171 -0.000003986 37 1 0.000002779 0.000005002 -0.000001231 38 1 -0.000000583 0.000002803 0.000002264 39 1 0.000000482 -0.000001616 -0.000002737 40 1 0.000003899 -0.000003788 0.000000134 41 1 0.000002621 -0.000003608 0.000002197 42 1 0.000001026 -0.000004471 -0.000001294 43 1 -0.000005915 -0.000000961 0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050671 RMS 0.000012140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029448 RMS 0.000006906 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -8.18D-08 DEPred=-8.60D-08 R= 9.52D-01 Trust test= 9.52D-01 RLast= 5.36D-03 DXMaxT set to 4.09D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00164 0.00376 0.00703 0.00921 0.01062 Eigenvalues --- 0.01121 0.01460 0.01512 0.01627 0.01711 Eigenvalues --- 0.01758 0.01781 0.01959 0.02044 0.02050 Eigenvalues --- 0.02059 0.02113 0.02118 0.02138 0.02142 Eigenvalues --- 0.02156 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02279 0.02285 0.02332 0.02384 0.02443 Eigenvalues --- 0.02467 0.02502 0.02794 0.03520 0.04141 Eigenvalues --- 0.04906 0.05463 0.06243 0.06873 0.07241 Eigenvalues --- 0.07772 0.08670 0.09446 0.12091 0.13114 Eigenvalues --- 0.15756 0.15837 0.15939 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16022 0.16058 0.16076 Eigenvalues --- 0.16341 0.17787 0.18806 0.21674 0.22044 Eigenvalues --- 0.22185 0.23000 0.23158 0.23323 0.23666 Eigenvalues --- 0.23874 0.23983 0.24533 0.24889 0.24968 Eigenvalues --- 0.25061 0.25133 0.25419 0.25778 0.26350 Eigenvalues --- 0.26682 0.27484 0.28215 0.32090 0.33108 Eigenvalues --- 0.34011 0.34618 0.35119 0.35158 0.35319 Eigenvalues --- 0.35406 0.35530 0.35545 0.35631 0.35698 Eigenvalues --- 0.35962 0.36086 0.36102 0.36871 0.37400 Eigenvalues --- 0.38870 0.40582 0.41214 0.41405 0.42197 Eigenvalues --- 0.42432 0.43579 0.44188 0.45089 0.45416 Eigenvalues --- 0.45605 0.46056 0.46416 0.47253 0.48149 Eigenvalues --- 0.48379 0.48826 0.50375 0.50889 0.51964 Eigenvalues --- 0.52925 0.53950 0.54224 0.54786 0.56119 Eigenvalues --- 0.60289 0.64441 1.31097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.45923879D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62477 -0.55936 -0.01655 -0.04886 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00143676 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37604 0.00001 -0.00011 0.00004 -0.00006 3.37597 R2 3.17243 0.00001 0.00006 0.00000 0.00007 3.17250 R3 2.58915 0.00001 0.00001 0.00002 0.00002 2.58917 R4 2.64541 0.00001 -0.00013 0.00003 -0.00010 2.64532 R5 1.82469 0.00000 -0.00001 0.00000 -0.00001 1.82468 R6 2.68093 -0.00000 -0.00013 0.00001 -0.00012 2.68081 R7 2.57685 -0.00001 -0.00002 -0.00000 -0.00003 2.57682 R8 2.49962 -0.00003 0.00001 -0.00003 -0.00002 2.49961 R9 2.57472 -0.00001 -0.00001 -0.00001 -0.00002 2.57470 R10 2.49541 0.00001 0.00001 0.00000 0.00001 2.49543 R11 2.55093 0.00002 -0.00001 0.00002 0.00001 2.55094 R12 2.74055 -0.00001 -0.00000 -0.00002 -0.00002 2.74053 R13 2.54870 0.00000 0.00002 -0.00001 0.00001 2.54872 R14 2.51577 -0.00000 0.00002 -0.00002 0.00000 2.51577 R15 2.18469 0.00001 -0.00001 0.00001 -0.00001 2.18469 R16 2.03995 -0.00001 0.00001 -0.00001 -0.00000 2.03995 R17 2.03722 -0.00000 0.00001 -0.00001 -0.00000 2.03722 R18 2.95356 -0.00001 0.00002 -0.00006 -0.00003 2.95352 R19 2.05161 -0.00000 -0.00001 -0.00001 -0.00001 2.05160 R20 2.06026 -0.00000 0.00001 -0.00000 0.00000 2.06026 R21 2.95614 0.00003 0.00010 0.00005 0.00015 2.95629 R22 2.81291 0.00003 -0.00005 0.00007 0.00001 2.81292 R23 2.64693 0.00001 0.00005 0.00000 0.00005 2.64698 R24 2.64080 -0.00000 -0.00002 -0.00001 -0.00003 2.64077 R25 2.61733 -0.00001 -0.00001 -0.00002 -0.00003 2.61730 R26 2.04355 -0.00001 0.00002 -0.00002 -0.00000 2.04354 R27 2.62871 0.00001 -0.00003 0.00003 0.00000 2.62871 R28 2.63657 -0.00001 -0.00001 -0.00002 -0.00003 2.63654 R29 2.05548 -0.00001 0.00001 -0.00002 -0.00001 2.05547 R30 2.58597 -0.00001 0.00009 -0.00003 0.00006 2.58603 R31 2.59766 0.00001 0.00004 -0.00000 0.00004 2.59770 R32 2.04754 -0.00001 -0.00000 -0.00001 -0.00001 2.04753 R33 2.67898 -0.00001 0.00001 -0.00003 -0.00002 2.67896 R34 2.04027 -0.00001 0.00000 -0.00001 -0.00001 2.04026 R35 2.78517 0.00002 -0.00000 0.00003 0.00003 2.78519 R36 2.65127 0.00001 0.00001 0.00000 0.00002 2.65129 R37 2.65320 0.00001 -0.00000 0.00001 0.00001 2.65321 R38 2.62163 -0.00001 -0.00002 -0.00000 -0.00002 2.62161 R39 2.04486 -0.00001 0.00001 -0.00001 0.00000 2.04486 R40 2.64933 0.00000 -0.00000 0.00001 0.00001 2.64934 R41 2.04508 -0.00000 0.00001 -0.00001 0.00000 2.04508 R42 2.65259 0.00000 -0.00002 0.00001 -0.00001 2.65258 R43 2.70202 -0.00001 0.00002 -0.00002 -0.00000 2.70202 R44 2.61846 -0.00001 0.00000 -0.00001 -0.00000 2.61845 R45 2.04550 -0.00000 0.00001 -0.00001 0.00000 2.04550 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 A1 1.55097 0.00001 0.00002 0.00000 0.00002 1.55099 A2 1.92515 0.00000 0.00008 -0.00000 0.00008 1.92523 A3 1.79589 -0.00001 -0.00001 -0.00001 -0.00002 1.79587 A4 1.79289 -0.00002 -0.00001 -0.00004 -0.00004 1.79285 A5 1.90877 0.00000 0.00000 0.00002 0.00002 1.90880 A6 2.11791 -0.00001 0.00004 -0.00005 -0.00001 2.11790 A7 2.25647 0.00001 -0.00004 0.00003 -0.00001 2.25646 A8 1.96707 0.00001 -0.00001 0.00001 0.00001 1.96708 A9 2.00251 0.00002 0.00001 0.00003 0.00004 2.00255 A10 2.15455 -0.00001 -0.00001 0.00000 -0.00000 2.15455 A11 2.12610 -0.00001 -0.00000 -0.00004 -0.00004 2.12606 A12 1.92472 0.00001 0.00000 -0.00000 -0.00000 1.92472 A13 2.21318 -0.00001 -0.00006 0.00001 -0.00005 2.21313 A14 2.14528 0.00000 0.00006 -0.00000 0.00006 2.14534 A15 1.96531 -0.00000 0.00001 -0.00000 0.00000 1.96531 A16 1.87967 -0.00000 0.00005 -0.00002 0.00003 1.87970 A17 1.89912 0.00000 -0.00007 0.00004 -0.00003 1.89909 A18 1.92847 0.00000 -0.00001 0.00002 0.00002 1.92849 A19 1.88112 -0.00001 -0.00002 -0.00003 -0.00006 1.88106 A20 1.90964 0.00000 0.00004 -0.00001 0.00003 1.90967 A21 1.82742 -0.00001 0.00003 -0.00002 0.00001 1.82743 A22 1.96156 0.00000 -0.00001 -0.00001 -0.00002 1.96154 A23 1.94574 0.00000 0.00005 0.00005 0.00010 1.94584 A24 1.95263 0.00001 0.00006 0.00004 0.00009 1.95272 A25 1.91126 0.00001 0.00008 0.00006 0.00015 1.91141 A26 1.86625 -0.00002 -0.00019 -0.00011 -0.00031 1.86594 A27 2.09682 -0.00001 -0.00002 -0.00003 -0.00005 2.09677 A28 2.14468 0.00001 -0.00003 0.00003 -0.00000 2.14468 A29 2.04125 -0.00000 0.00006 -0.00000 0.00005 2.04130 A30 2.06769 -0.00000 -0.00007 0.00002 -0.00006 2.06763 A31 2.14614 -0.00000 0.00013 -0.00004 0.00008 2.14623 A32 2.06845 0.00000 -0.00006 0.00002 -0.00003 2.06842 A33 2.05415 -0.00000 0.00001 -0.00000 0.00001 2.05415 A34 2.08411 0.00000 -0.00006 0.00002 -0.00004 2.08407 A35 2.14450 -0.00000 0.00005 -0.00002 0.00004 2.14454 A36 2.08429 -0.00000 0.00002 -0.00002 0.00001 2.08429 A37 2.06348 0.00000 0.00004 -0.00000 0.00004 2.06352 A38 2.13492 -0.00000 -0.00007 0.00002 -0.00004 2.13487 A39 2.03760 0.00001 -0.00004 0.00004 0.00000 2.03760 A40 2.02882 0.00001 0.00005 0.00002 0.00006 2.02888 A41 2.06453 -0.00001 -0.00003 -0.00001 -0.00003 2.06450 A42 2.18928 0.00000 -0.00002 -0.00002 -0.00004 2.18924 A43 2.23807 0.00001 -0.00000 0.00003 0.00003 2.23809 A44 2.03731 -0.00001 0.00003 -0.00004 -0.00001 2.03729 A45 2.00780 0.00000 -0.00003 0.00002 -0.00001 2.00779 A46 1.95941 -0.00002 0.00002 -0.00003 -0.00001 1.95940 A47 2.19529 0.00001 -0.00000 0.00003 0.00003 2.19532 A48 2.12739 0.00000 -0.00002 -0.00000 -0.00003 2.12737 A49 1.95907 -0.00001 -0.00003 -0.00000 -0.00004 1.95903 A50 2.09655 0.00001 0.00000 0.00001 0.00001 2.09656 A51 2.22755 -0.00000 0.00003 -0.00001 0.00002 2.22757 A52 1.98820 0.00000 0.00000 0.00001 0.00002 1.98821 A53 2.11304 0.00001 -0.00002 0.00002 -0.00000 2.11304 A54 2.18190 -0.00001 0.00002 -0.00003 -0.00001 2.18189 A55 2.11833 0.00001 0.00001 0.00003 0.00004 2.11837 A56 2.08534 -0.00000 0.00001 -0.00002 -0.00001 2.08533 A57 2.07952 -0.00001 -0.00002 -0.00001 -0.00003 2.07949 A58 2.10549 0.00000 0.00001 0.00001 0.00002 2.10551 A59 2.11100 0.00000 -0.00001 0.00001 0.00000 2.11101 A60 2.06667 -0.00000 -0.00001 -0.00001 -0.00002 2.06665 A61 2.08987 -0.00000 0.00001 -0.00000 0.00001 2.08987 A62 2.09724 0.00000 0.00001 -0.00000 0.00000 2.09725 A63 2.09607 0.00000 -0.00001 0.00000 -0.00001 2.09606 A64 2.09588 -0.00000 -0.00002 -0.00000 -0.00002 2.09586 A65 2.09338 -0.00000 0.00002 -0.00000 0.00002 2.09340 A66 2.09392 0.00000 -0.00000 0.00001 0.00000 2.09392 A67 2.08995 0.00000 0.00002 -0.00000 0.00002 2.08997 A68 2.09478 0.00000 -0.00002 0.00001 -0.00001 2.09477 A69 2.09845 -0.00000 0.00000 -0.00001 -0.00001 2.09844 A70 2.10566 0.00000 0.00000 0.00001 0.00001 2.10567 A71 2.08498 -0.00000 -0.00000 -0.00001 -0.00001 2.08496 A72 2.09255 0.00000 0.00000 0.00000 0.00001 2.09256 A73 3.14228 0.00000 -0.00001 0.00000 -0.00001 3.14228 A74 3.14177 -0.00002 0.00010 -0.00029 -0.00019 3.14157 D1 -0.00803 -0.00000 0.00008 -0.00015 -0.00008 -0.00810 D2 3.08387 -0.00000 0.00004 -0.00019 -0.00016 3.08371 D3 0.00271 0.00000 -0.00005 0.00017 0.00012 0.00283 D4 3.13823 0.00000 0.00008 0.00009 0.00017 3.13840 D5 -2.81112 -0.00000 0.00052 -0.00030 0.00022 -2.81090 D6 -0.68790 0.00000 0.00060 -0.00028 0.00032 -0.68758 D7 1.40713 -0.00001 0.00038 -0.00039 -0.00001 1.40711 D8 0.00200 0.00001 -0.00006 0.00031 0.00025 0.00225 D9 3.13606 -0.00000 0.00002 -0.00009 -0.00007 3.13599 D10 -0.00230 -0.00000 -0.00002 0.00001 -0.00001 -0.00230 D11 -3.14067 -0.00000 0.00001 -0.00013 -0.00011 -3.14079 D12 -0.00064 0.00001 -0.00011 0.00046 0.00035 -0.00030 D13 -3.13414 0.00000 -0.00005 0.00024 0.00019 -3.13395 D14 -0.00086 -0.00001 0.00011 -0.00048 -0.00037 -0.00123 D15 -3.13506 -0.00000 0.00003 -0.00008 -0.00006 -3.13511 D16 0.00195 -0.00000 0.00008 -0.00030 -0.00022 0.00173 D17 3.14048 -0.00000 0.00006 -0.00018 -0.00012 3.14036 D18 3.13461 -0.00000 0.00001 -0.00006 -0.00005 3.13456 D19 -0.01004 0.00000 -0.00001 0.00006 0.00005 -0.00999 D20 1.75707 0.00001 -0.00048 0.00026 -0.00022 1.75685 D21 -0.37341 0.00000 -0.00051 0.00024 -0.00027 -0.37367 D22 -2.44178 0.00000 -0.00055 0.00024 -0.00031 -2.44209 D23 -1.37466 0.00000 -0.00040 -0.00001 -0.00041 -1.37506 D24 2.77805 -0.00000 -0.00043 -0.00002 -0.00045 2.77760 D25 0.70968 -0.00000 -0.00047 -0.00002 -0.00049 0.70919 D26 0.01141 0.00000 -0.00008 0.00009 0.00001 0.01142 D27 -3.08270 0.00000 -0.00004 0.00013 0.00009 -3.08261 D28 -0.00948 0.00000 0.00004 0.00004 0.00008 -0.00940 D29 3.14152 0.00000 -0.00001 0.00003 0.00001 3.14153 D30 1.14353 -0.00000 -0.00012 0.00006 -0.00006 1.14347 D31 -0.98554 -0.00000 -0.00015 0.00006 -0.00009 -0.98563 D32 -3.05144 0.00001 -0.00000 0.00013 0.00013 -3.05131 D33 -3.03700 -0.00000 -0.00005 0.00004 -0.00001 -3.03701 D34 1.11712 -0.00000 -0.00009 0.00005 -0.00004 1.11708 D35 -0.94879 0.00001 0.00006 0.00012 0.00019 -0.94860 D36 -0.95124 -0.00000 -0.00002 0.00003 0.00001 -0.95123 D37 -3.08030 -0.00000 -0.00006 0.00003 -0.00002 -3.08033 D38 1.13698 0.00000 0.00009 0.00011 0.00020 1.13718 D39 -0.02492 0.00000 0.00020 0.00015 0.00034 -0.02458 D40 -3.13355 0.00000 0.00012 0.00017 0.00029 -3.13326 D41 2.02526 -0.00000 0.00027 0.00014 0.00040 2.02566 D42 -1.08338 -0.00000 0.00018 0.00016 0.00035 -1.08303 D43 -2.16544 0.00001 0.00028 0.00017 0.00044 -2.16500 D44 1.00911 0.00001 0.00020 0.00019 0.00039 1.00950 D45 0.10926 -0.00000 -0.00070 0.00004 -0.00066 0.10860 D46 -3.03853 0.00000 -0.00054 0.00013 -0.00041 -3.03895 D47 -1.90470 0.00000 -0.00081 -0.00001 -0.00082 -1.90551 D48 1.23069 0.00000 -0.00065 0.00008 -0.00057 1.23012 D49 2.25962 -0.00001 -0.00081 -0.00002 -0.00083 2.25879 D50 -0.88818 -0.00000 -0.00065 0.00007 -0.00058 -0.88876 D51 -3.12518 0.00000 -0.00003 0.00009 0.00006 -3.12512 D52 -0.02996 0.00000 -0.00013 0.00005 -0.00008 -0.03003 D53 -0.01464 0.00000 0.00005 0.00007 0.00011 -0.01453 D54 3.08058 0.00000 -0.00006 0.00003 -0.00003 3.08056 D55 0.05134 0.00000 0.00003 -0.00002 0.00001 0.05134 D56 -3.12701 -0.00001 0.00006 -0.00019 -0.00013 -3.12714 D57 -3.05828 0.00000 -0.00005 0.00000 -0.00004 -3.05832 D58 0.04656 -0.00000 -0.00002 -0.00017 -0.00018 0.04638 D59 3.13668 0.00000 0.00000 0.00006 0.00006 3.13675 D60 -0.03633 0.00000 -0.00005 0.00005 -0.00000 -0.03634 D61 0.03936 0.00001 0.00010 0.00010 0.00020 0.03956 D62 -3.13366 0.00000 0.00005 0.00008 0.00013 -3.13353 D63 -3.11474 -0.00000 -0.00004 -0.00009 -0.00013 -3.11487 D64 0.05995 -0.00000 0.00003 -0.00007 -0.00003 0.05991 D65 0.05880 -0.00000 0.00001 -0.00008 -0.00006 0.05873 D66 -3.04970 -0.00000 0.00008 -0.00005 0.00003 -3.04967 D67 -0.02742 -0.00000 0.00002 -0.00001 0.00001 -0.02741 D68 3.07967 -0.00000 -0.00004 -0.00004 -0.00009 3.07958 D69 3.07909 -0.00000 0.00002 -0.00003 -0.00002 3.07908 D70 -0.02507 0.00000 -0.00002 0.00014 0.00012 -0.02495 D71 0.05611 0.00001 0.00038 0.00020 0.00057 0.05669 D72 -3.13966 0.00000 0.00033 0.00015 0.00049 -3.13917 D73 -3.07936 0.00001 0.00022 0.00011 0.00033 -3.07903 D74 0.00806 0.00000 0.00018 0.00007 0.00024 0.00830 D75 0.00317 -0.00000 0.00002 -0.00016 -0.00014 0.00302 D76 3.13492 -0.00000 0.00008 -0.00015 -0.00007 3.13485 D77 -3.13179 -0.00000 -0.00012 -0.00007 -0.00020 -3.13199 D78 -0.00004 -0.00000 -0.00007 -0.00006 -0.00013 -0.00016 D79 -3.03657 -0.00000 -0.00149 -0.00012 -0.00161 -3.03818 D80 0.10339 -0.00000 -0.00143 -0.00012 -0.00155 0.10184 D81 0.11552 -0.00000 -0.00155 -0.00014 -0.00168 0.11384 D82 -3.02770 -0.00000 -0.00149 -0.00014 -0.00163 -3.02933 D83 3.14121 0.00000 0.00008 0.00002 0.00011 3.14132 D84 0.00695 0.00000 0.00001 0.00002 0.00003 0.00698 D85 0.00124 0.00000 0.00003 0.00002 0.00005 0.00130 D86 -3.13301 0.00000 -0.00004 0.00002 -0.00002 -3.13304 D87 3.14068 -0.00000 -0.00007 -0.00002 -0.00009 3.14059 D88 0.00182 -0.00000 -0.00009 -0.00002 -0.00010 0.00172 D89 -0.00250 -0.00000 -0.00001 -0.00002 -0.00003 -0.00254 D90 -3.14137 -0.00000 -0.00003 -0.00002 -0.00005 -3.14142 D91 0.00053 -0.00000 -0.00001 -0.00002 -0.00002 0.00051 D92 -3.13928 -0.00000 -0.00003 -0.00001 -0.00005 -3.13933 D93 3.13497 -0.00000 0.00006 -0.00001 0.00005 3.13502 D94 -0.00484 -0.00000 0.00004 -0.00001 0.00003 -0.00481 D95 -0.00108 0.00000 -0.00003 0.00000 -0.00003 -0.00111 D96 3.14065 0.00000 -0.00005 0.00001 -0.00004 3.14061 D97 3.13873 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D98 -0.00272 0.00000 -0.00002 0.00000 -0.00002 -0.00274 D99 -0.00016 -0.00000 0.00004 0.00000 0.00005 -0.00012 D100 3.14116 0.00000 0.00005 0.00001 0.00006 3.14122 D101 3.14129 -0.00000 0.00006 -0.00000 0.00006 3.14135 D102 -0.00058 0.00000 0.00007 0.00001 0.00008 -0.00050 D103 0.00197 0.00000 -0.00002 0.00001 -0.00002 0.00195 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13935 -0.00000 -0.00003 -0.00000 -0.00003 -3.13938 D106 -0.00050 -0.00000 -0.00001 -0.00001 -0.00002 -0.00052 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007994 0.001800 NO RMS Displacement 0.001437 0.001200 NO Predicted change in Energy=-4.708543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108415 5.351126 7.709431 2 9 0 -0.404689 7.460239 1.404523 3 9 0 2.910022 10.178259 4.788858 4 8 0 2.653284 5.926642 5.019710 5 1 0 1.720673 5.726083 4.870202 6 7 0 5.327428 6.028435 1.710491 7 7 0 4.962939 8.101298 2.535461 8 7 0 4.769767 7.161890 3.503207 9 7 0 1.849827 7.738337 8.744244 10 7 0 0.000065 9.113874 16.003863 11 6 0 5.293279 7.372787 1.484781 12 6 0 4.991772 5.934717 2.986493 13 6 0 4.375699 7.534352 4.848250 14 6 0 2.847708 7.329283 5.105083 15 6 0 1.972475 8.115971 4.074337 16 6 0 1.142388 7.423643 3.183460 17 6 0 0.397407 8.153716 2.272273 18 6 0 0.405949 9.544150 2.231686 19 6 0 1.246478 10.249794 3.093169 20 6 0 1.999628 9.508683 3.962780 21 6 0 2.496581 7.847229 6.455702 22 6 0 2.148329 7.132247 7.576937 23 6 0 1.705574 5.514122 9.331024 24 6 0 1.608750 6.872168 9.726057 25 6 0 1.263870 7.335956 11.081867 26 6 0 1.128944 6.435752 12.149501 27 6 0 0.804128 6.889124 13.419753 28 6 0 0.607947 8.259718 13.639976 29 6 0 0.741212 9.169004 12.578955 30 6 0 1.067338 8.706610 11.314127 31 6 0 0.271850 8.731601 14.947199 32 1 0 5.522887 7.821870 0.530363 33 1 0 4.900884 5.029974 3.565612 34 1 0 1.088642 6.344195 3.147128 35 1 0 -0.273098 10.042987 1.543818 36 1 0 2.519439 8.922588 6.586336 37 1 0 1.547352 4.637325 9.940825 38 1 0 1.281633 5.374258 12.005129 39 1 0 0.704040 6.188203 14.238210 40 1 0 0.589181 10.226961 12.750046 41 1 0 1.169926 9.405065 10.494676 42 1 0 4.649834 8.574325 4.996450 43 1 0 4.919241 6.911441 5.559007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.107455 0.000000 3 F 5.698555 5.461562 0.000000 4 O 2.804051 4.977218 4.265613 0.000000 5 H 2.890010 4.419886 4.609017 0.965578 0.000000 6 N 6.841642 5.916152 5.704493 4.255859 4.804568 7 N 6.517800 5.522809 3.688636 4.029284 4.648113 8 N 5.296601 5.591823 3.769620 2.881860 3.636921 9 N 2.614666 7.683207 4.766793 4.218997 4.367384 10 N 9.348850 14.698267 11.635167 11.740938 11.764183 11 C 7.278512 5.699204 4.946465 4.642912 5.190012 12 C 5.564213 5.826804 5.058641 3.098800 3.780473 13 C 4.253635 5.892102 3.023571 2.362381 3.212396 14 C 3.352952 4.928426 2.867149 1.418624 1.973735 15 C 4.569108 3.634391 2.375409 2.479998 2.531476 16 C 5.070793 2.357839 3.645509 2.809917 2.461955 17 C 6.351752 1.370131 4.092091 4.194909 3.793900 18 C 7.105317 2.384118 3.634776 5.090183 4.823682 19 C 6.785997 3.655064 2.376522 4.937642 4.883305 20 C 5.597723 4.064670 1.399841 3.791489 3.899910 21 C 2.820113 5.837939 2.895341 2.403182 2.759548 22 C 1.786488 6.687614 4.199018 2.871912 3.080033 23 C 1.678812 8.430302 6.620887 4.433481 4.465880 24 C 2.574881 8.581823 6.082720 4.912715 4.990527 25 C 4.003264 9.820922 7.098624 6.377020 6.433128 26 C 4.674398 10.902116 8.447346 7.308674 7.337708 27 C 6.055937 12.089382 9.473413 8.654853 8.676839 28 C 6.773675 12.303288 9.344658 9.161639 9.195999 29 C 6.337009 11.362257 8.149107 8.444590 8.499289 30 C 5.033581 10.095571 6.938326 7.061383 7.129835 31 C 8.196698 13.619036 10.594558 10.587448 10.614994 32 H 8.324795 6.002591 5.523985 5.655152 6.138678 33 H 5.007221 6.222990 5.653733 2.823140 3.507174 34 H 4.779198 2.551914 4.551126 2.475686 1.936623 35 H 8.105550 2.589846 4.547618 6.131055 5.803069 36 H 3.766380 6.127003 2.227149 3.383478 3.714941 37 H 2.409029 9.200422 7.687756 5.206034 5.189089 38 H 4.374600 10.934708 8.820694 7.140212 7.157074 39 H 6.730373 12.944145 10.491766 9.425960 9.434335 40 H 7.175628 11.720214 8.292720 9.083577 9.144950 41 H 5.007272 9.428289 6.015158 6.653949 6.743362 42 H 4.920171 6.300106 2.375426 3.316169 4.087592 43 H 3.867771 6.775334 3.911801 2.528879 3.479995 6 7 8 9 10 6 N 0.000000 7 N 2.260572 0.000000 8 N 2.193065 1.362473 0.000000 9 N 8.030638 6.955012 6.027173 0.000000 10 N 15.562815 14.389346 13.521342 7.616810 0.000000 11 C 1.363596 1.320523 2.095849 8.043058 15.551631 12 C 1.322736 2.213218 1.349901 6.802687 14.299513 13 C 3.608199 2.452604 1.450227 4.647624 12.086719 14 C 4.400508 3.416602 2.507656 3.795600 11.405141 15 C 4.604485 3.363218 3.010200 4.686755 12.132592 16 C 4.650892 3.933920 3.650839 5.614429 12.981699 17 C 5.397919 4.573413 4.649350 6.645936 13.770851 18 C 6.070655 4.789600 5.131748 6.910800 13.784873 19 C 6.032066 4.328875 4.702855 6.213380 13.020364 20 C 5.315937 3.577596 3.659551 5.100878 12.212362 21 C 5.817107 4.638509 3.788706 2.380666 9.950093 22 C 6.763155 5.854706 4.844388 1.348722 8.919358 23 C 8.453098 7.967659 6.787332 2.304832 7.771342 24 C 8.876359 8.029073 6.985688 1.331286 6.857402 25 C 10.297805 9.343977 8.352107 2.443304 5.383702 26 C 11.259045 10.483478 9.409637 3.716473 4.827298 27 C 12.582045 11.714644 10.683566 4.865700 3.503377 28 C 13.021702 11.929011 11.012722 5.077627 2.585936 29 C 12.207377 10.946905 10.130496 4.240382 3.504616 30 C 10.842085 9.623258 8.780923 2.855546 4.826858 31 C 14.424854 13.283631 12.395975 6.477132 1.156087 32 H 2.155764 2.100485 3.136967 8.998121 16.480292 33 H 2.149496 3.240075 2.136855 6.592603 13.978782 34 H 4.486751 4.297875 3.787624 5.818139 13.196657 35 H 6.892771 5.671825 6.129470 7.852665 14.492438 36 H 6.327305 4.801541 4.203537 2.550960 9.750572 37 H 9.163108 8.860291 7.628913 3.337600 7.693765 38 H 11.080432 10.519666 9.361912 4.067565 5.622901 39 H 13.354587 12.599702 11.520352 5.822320 3.488933 40 H 12.725973 11.313088 10.600755 4.881489 3.489032 41 H 10.288263 8.912680 8.177489 2.510829 5.639548 42 H 4.211676 2.525521 2.058915 4.752355 11.961379 43 H 3.969558 3.249538 2.076386 4.500089 11.753469 11 12 13 14 15 11 C 0.000000 12 C 2.100974 0.000000 13 C 3.490126 2.530714 0.000000 14 C 4.369130 3.321182 1.562938 0.000000 15 C 4.276197 3.880390 2.590889 1.564400 0.000000 16 C 4.485308 4.132003 3.638417 2.570925 1.400722 17 C 5.019916 5.151918 4.779758 3.835164 2.393679 18 C 5.399877 5.884515 5.161842 4.373127 2.808748 19 C 5.219260 5.714761 4.499551 3.891159 2.458244 20 C 4.642270 4.762278 3.213682 2.602668 1.397437 21 C 5.723344 4.681783 2.492565 1.488533 2.453122 22 C 6.860243 5.530952 3.545223 2.576435 3.642368 23 C 8.825519 7.157448 5.595191 4.738972 5.871423 24 C 9.041294 7.599037 5.646902 4.805972 5.798386 25 C 10.408724 9.021962 6.969994 6.183084 7.086326 26 C 11.487209 9.956565 8.065768 7.305913 8.291136 27 C 12.760485 11.282738 9.308228 8.573430 9.497736 28 C 13.057095 11.752457 9.592526 8.872803 9.663542 29 C 12.125527 10.979216 8.697435 7.980016 8.657563 30 C 10.782101 9.614263 7.357106 6.604466 7.320019 31 C 14.432527 13.158978 10.966484 10.269800 11.022262 32 H 1.079495 3.142611 4.476924 5.322338 5.025104 33 H 3.157942 1.078053 2.862322 3.445624 4.284595 34 H 4.636849 3.927836 3.887806 2.810392 2.186337 35 H 6.173978 6.832133 6.230877 5.457676 3.893522 36 H 6.010153 5.291377 2.897213 2.200111 2.694427 37 H 9.644656 7.868290 6.505893 5.685241 6.833548 38 H 11.435259 9.768062 8.090746 7.340664 8.419721 39 H 13.605672 12.043672 10.171753 9.450470 10.422549 40 H 12.537187 11.538333 9.166583 8.481918 9.035359 41 H 10.114860 9.111675 6.757121 6.014278 6.597469 42 H 3.766900 3.335322 1.085659 2.193077 2.868559 43 H 4.117288 2.752649 1.090244 2.161455 3.512629 16 17 18 19 20 16 C 0.000000 17 C 1.385015 0.000000 18 C 2.438190 1.391052 0.000000 19 C 2.829508 2.405896 1.395197 0.000000 20 C 2.385286 2.694599 2.353244 1.368468 0.000000 21 C 3.566627 4.690581 5.009251 4.317604 3.036783 22 C 4.516577 5.678785 6.117588 5.535035 4.328012 23 C 6.461887 7.648838 8.266242 7.845266 6.697838 24 C 6.582339 7.659544 8.046851 7.452168 6.349753 25 C 7.899827 8.889794 9.161760 8.503532 7.479537 26 C 9.020310 10.052173 10.418633 9.827404 8.787684 27 C 10.255819 11.226350 11.505675 10.868676 9.885629 28 C 10.503493 11.370146 11.482144 10.751896 9.856206 29 C 9.564651 10.362273 10.359494 9.560520 8.714210 30 C 8.231608 9.083481 9.144924 8.366461 7.453508 31 C 11.868199 12.688714 12.742154 11.990532 11.146593 32 H 5.136757 5.423552 5.660724 5.545309 5.200017 33 H 4.472357 5.631323 6.508578 6.389398 5.351062 34 H 1.081396 2.125452 3.397620 3.909160 3.392517 35 H 3.398969 2.132971 1.087706 2.179993 3.361865 36 H 3.965182 4.868811 4.880180 3.947673 2.738020 37 H 7.320488 8.514345 9.209265 8.858935 7.724746 38 H 9.057660 10.160499 10.661849 10.158500 9.071293 39 H 11.132204 12.130166 12.470279 11.874456 10.876056 40 H 9.984198 10.682643 10.542092 9.679248 8.928680 41 H 7.575003 8.352878 8.299398 7.449949 6.585196 42 H 4.112563 5.067662 5.157038 4.244115 2.994177 43 H 4.491123 5.726505 6.194516 5.542034 4.221107 21 22 23 24 25 21 C 0.000000 22 C 1.374645 0.000000 23 C 3.786365 2.427176 0.000000 24 C 3.526217 2.231031 1.417644 0.000000 25 C 4.814808 3.620538 2.565079 1.473859 0.000000 26 C 6.023458 4.736305 3.020880 2.508735 1.403002 27 C 7.230517 6.000373 4.406920 3.780357 2.424198 28 C 7.439817 6.356445 5.225912 4.271494 2.797766 29 C 6.505584 5.581087 4.983694 3.763921 2.423738 30 C 5.136688 4.196873 3.812089 2.486015 1.404017 31 C 8.822531 7.771735 6.629416 5.701326 4.227614 32 H 6.653481 7.843305 9.866570 10.039083 11.389011 33 H 4.697896 5.299703 6.609416 7.223774 8.662535 34 H 3.897187 4.622464 6.269784 6.620542 7.998398 35 H 6.051370 7.122797 9.223141 8.974658 10.033178 36 H 1.083505 2.079503 4.451217 3.858941 4.929873 37 H 4.832246 3.489094 1.079659 2.245978 2.943628 38 H 6.195791 4.842579 2.711112 2.746800 2.168176 39 H 8.156777 6.881115 5.053507 4.652509 3.404886 40 H 6.994288 6.226496 5.928482 4.630191 3.405281 41 H 4.527712 3.825725 4.096394 2.683079 2.152866 42 H 2.700849 3.872471 6.068117 5.874922 7.073231 43 H 2.747553 3.434932 5.148619 5.322143 6.636560 26 27 28 29 30 26 C 0.000000 27 C 1.387297 0.000000 28 C 2.412427 1.401968 0.000000 29 C 2.793820 2.430793 1.403682 0.000000 30 C 2.420421 2.793957 2.412535 1.385625 0.000000 31 C 3.719227 2.451761 1.429849 2.453610 3.719226 32 H 12.499297 13.757655 14.007508 13.032564 11.701463 33 H 9.480870 10.832541 11.417240 10.755221 9.394318 34 H 9.002929 10.291002 10.677085 9.851884 8.501843 35 H 11.289746 12.334711 12.258602 11.116066 9.951965 36 H 6.250331 7.332998 7.338054 6.255741 4.950480 37 H 2.878829 4.210216 5.261932 5.305252 4.321510 38 H 1.082094 2.126968 3.384148 3.875749 3.409982 39 H 2.145817 1.082210 2.158308 3.411698 3.876161 40 H 3.876243 3.411138 2.159252 1.082432 2.145219 41 H 3.399550 3.875544 3.394193 2.140967 1.081602 42 H 8.254471 9.411769 9.547060 8.551336 7.263939 43 H 7.617562 8.872767 9.257817 8.475387 7.154104 31 32 33 34 35 31 C 0.000000 32 H 15.370301 0.000000 33 H 12.832401 4.170648 0.000000 34 H 12.066836 5.356632 4.054071 0.000000 35 H 13.478402 6.289188 7.482515 4.255115 0.000000 36 H 8.659802 6.848875 5.472522 4.530280 5.872013 37 H 6.591948 10.700607 7.214132 7.019839 10.151106 38 H 4.576810 12.475949 9.189285 8.913036 11.560850 39 H 2.675504 14.621738 11.526463 11.098845 13.302697 40 H 2.676617 13.395767 11.399706 10.370216 11.240860 41 H 4.591847 10.988280 9.004077 7.960025 9.088846 42 H 10.872391 4.612412 3.830502 4.590813 6.189741 43 H 10.632468 5.145923 2.741145 4.562063 7.272462 36 37 38 39 40 36 H 0.000000 37 H 5.528203 0.000000 38 H 6.594401 2.207947 0.000000 39 H 8.326087 4.645850 2.445971 0.000000 40 H 6.589280 6.328811 4.958137 4.305739 0.000000 41 H 4.162823 4.814618 4.305967 4.957751 2.469711 42 H 2.680972 7.040753 8.408732 10.328262 8.907208 43 H 3.295325 5.978426 7.559604 9.675721 9.025140 41 42 43 41 H 0.000000 42 H 6.559754 0.000000 43 H 6.681045 1.776015 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068050 0.0580177 0.0547819 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 2788.5669804961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.43D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.001480 -0.000827 0.000489 Rot= 1.000000 0.000014 -0.000002 -0.000055 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2320 2143. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3284 381. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1755.13389568 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003381 -0.000011404 0.000010562 2 9 -0.000005100 -0.000001209 0.000001272 3 9 0.000017771 0.000013337 0.000015562 4 8 -0.000001173 -0.000019716 -0.000003712 5 1 -0.000001712 0.000000836 0.000006792 6 7 -0.000016846 -0.000002602 0.000003507 7 7 -0.000033316 0.000000979 -0.000006760 8 7 0.000008657 0.000001740 0.000015876 9 7 0.000000571 -0.000016249 -0.000007206 10 7 -0.000001996 0.000000508 0.000011836 11 6 0.000034021 0.000000579 0.000004686 12 6 -0.000005467 -0.000005067 -0.000025862 13 6 -0.000008217 -0.000000780 -0.000002502 14 6 0.000038126 0.000002001 -0.000020814 15 6 -0.000008191 0.000003547 0.000009340 16 6 -0.000006721 0.000012734 -0.000008548 17 6 0.000003895 -0.000016629 -0.000002710 18 6 0.000001067 0.000037272 0.000008370 19 6 0.000016036 -0.000020392 0.000013583 20 6 -0.000036664 0.000007506 -0.000035362 21 6 -0.000012878 0.000003425 0.000023182 22 6 -0.000005716 0.000025488 -0.000008189 23 6 -0.000008929 0.000006099 -0.000003061 24 6 0.000010106 -0.000005478 -0.000011713 25 6 -0.000002140 -0.000010559 0.000009524 26 6 -0.000000083 -0.000006452 -0.000002036 27 6 0.000000576 -0.000010150 0.000006687 28 6 -0.000002285 0.000001403 0.000008811 29 6 0.000001773 0.000004685 -0.000004332 30 6 0.000001720 0.000005119 0.000005583 31 6 0.000011299 -0.000012027 -0.000017611 32 1 -0.000003413 0.000001536 0.000002694 33 1 -0.000002435 0.000005775 -0.000000406 34 1 0.000001858 0.000009532 0.000002519 35 1 0.000004091 -0.000002179 0.000004041 36 1 0.000002180 -0.000002562 -0.000005277 37 1 0.000001328 0.000002617 -0.000002215 38 1 -0.000001476 0.000003555 0.000002212 39 1 0.000001067 -0.000001163 -0.000004527 40 1 0.000004047 -0.000005350 -0.000000420 41 1 0.000001681 -0.000002660 0.000002949 42 1 0.000003788 -0.000001162 -0.000000463 43 1 -0.000004280 0.000003519 0.000004139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038126 RMS 0.000011399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027091 RMS 0.000005583 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.66D-08 DEPred=-4.71D-08 R= 3.53D-01 Trust test= 3.53D-01 RLast= 4.11D-03 DXMaxT set to 4.09D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00383 0.00634 0.00878 0.01052 Eigenvalues --- 0.01121 0.01452 0.01511 0.01626 0.01723 Eigenvalues --- 0.01758 0.01778 0.01940 0.02035 0.02048 Eigenvalues --- 0.02052 0.02113 0.02118 0.02144 0.02153 Eigenvalues --- 0.02157 0.02162 0.02186 0.02190 0.02192 Eigenvalues --- 0.02278 0.02286 0.02334 0.02384 0.02441 Eigenvalues --- 0.02470 0.02501 0.03358 0.04091 0.04395 Eigenvalues --- 0.05021 0.05473 0.06224 0.06856 0.07422 Eigenvalues --- 0.07743 0.08670 0.09436 0.12053 0.13100 Eigenvalues --- 0.15770 0.15834 0.15958 0.16000 0.16001 Eigenvalues --- 0.16003 0.16012 0.16021 0.16068 0.16136 Eigenvalues --- 0.16373 0.17656 0.18820 0.21625 0.22047 Eigenvalues --- 0.22244 0.23000 0.23306 0.23597 0.23757 Eigenvalues --- 0.23880 0.23974 0.24540 0.24864 0.24967 Eigenvalues --- 0.25079 0.25178 0.25440 0.25780 0.26444 Eigenvalues --- 0.26745 0.27566 0.28302 0.32367 0.33054 Eigenvalues --- 0.34195 0.34624 0.35072 0.35161 0.35290 Eigenvalues --- 0.35395 0.35531 0.35544 0.35645 0.35699 Eigenvalues --- 0.35955 0.36090 0.36131 0.36631 0.37115 Eigenvalues --- 0.38637 0.40886 0.41394 0.41647 0.42152 Eigenvalues --- 0.42253 0.43691 0.44683 0.45072 0.45479 Eigenvalues --- 0.45748 0.46087 0.46420 0.47571 0.48181 Eigenvalues --- 0.48428 0.48780 0.50021 0.51051 0.52069 Eigenvalues --- 0.52860 0.53689 0.54226 0.54756 0.57779 Eigenvalues --- 0.59486 0.63894 1.31459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.70813860D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06051 0.07452 -0.13504 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043587 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37597 0.00001 -0.00002 0.00004 0.00002 3.37599 R2 3.17250 -0.00001 0.00002 -0.00000 0.00002 3.17251 R3 2.58917 0.00000 0.00000 0.00001 0.00001 2.58918 R4 2.64532 0.00003 -0.00003 0.00003 0.00000 2.64532 R5 1.82468 -0.00000 -0.00000 -0.00000 -0.00000 1.82468 R6 2.68081 0.00002 -0.00003 0.00002 -0.00001 2.68080 R7 2.57682 0.00000 -0.00001 -0.00000 -0.00001 2.57681 R8 2.49961 -0.00001 0.00000 -0.00002 -0.00002 2.49959 R9 2.57470 -0.00000 -0.00000 -0.00000 -0.00001 2.57469 R10 2.49543 0.00000 0.00000 0.00000 0.00001 2.49543 R11 2.55094 0.00001 -0.00000 0.00001 0.00001 2.55096 R12 2.74053 -0.00000 -0.00000 -0.00001 -0.00001 2.74052 R13 2.54872 -0.00001 0.00001 -0.00001 -0.00001 2.54871 R14 2.51577 0.00000 0.00000 -0.00001 -0.00001 2.51576 R15 2.18469 0.00001 -0.00000 0.00001 0.00000 2.18469 R16 2.03995 -0.00000 0.00000 -0.00001 -0.00001 2.03994 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00000 2.03722 R18 2.95352 -0.00002 0.00000 -0.00006 -0.00006 2.95346 R19 2.05160 0.00000 -0.00000 -0.00000 -0.00000 2.05159 R20 2.06026 -0.00000 0.00000 -0.00000 0.00000 2.06026 R21 2.95629 0.00001 0.00003 0.00004 0.00007 2.95636 R22 2.81292 0.00001 -0.00001 0.00004 0.00003 2.81295 R23 2.64698 -0.00000 0.00001 0.00000 0.00001 2.64700 R24 2.64077 0.00000 -0.00001 -0.00001 -0.00001 2.64076 R25 2.61730 -0.00001 -0.00001 -0.00001 -0.00002 2.61728 R26 2.04354 -0.00001 0.00000 -0.00001 -0.00001 2.04353 R27 2.62871 0.00002 -0.00000 0.00003 0.00002 2.62873 R28 2.63654 -0.00001 -0.00000 -0.00002 -0.00002 2.63652 R29 2.05547 -0.00001 0.00000 -0.00001 -0.00001 2.05545 R30 2.58603 -0.00003 0.00002 -0.00004 -0.00001 2.58601 R31 2.59770 -0.00001 0.00001 -0.00001 0.00001 2.59771 R32 2.04753 -0.00000 -0.00000 -0.00001 -0.00001 2.04752 R33 2.67896 -0.00001 -0.00000 -0.00002 -0.00003 2.67893 R34 2.04026 -0.00000 0.00000 -0.00001 -0.00001 2.04025 R35 2.78519 0.00001 0.00000 0.00002 0.00002 2.78521 R36 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R37 2.65321 0.00001 0.00000 0.00001 0.00001 2.65322 R38 2.62161 -0.00000 -0.00000 -0.00000 -0.00001 2.62161 R39 2.04486 -0.00001 0.00000 -0.00001 -0.00001 2.04486 R40 2.64934 0.00000 0.00000 0.00001 0.00001 2.64934 R41 2.04508 -0.00000 0.00000 -0.00001 -0.00000 2.04508 R42 2.65258 0.00000 -0.00000 0.00001 0.00000 2.65258 R43 2.70202 -0.00001 0.00000 -0.00002 -0.00001 2.70201 R44 2.61845 -0.00001 0.00000 -0.00001 -0.00001 2.61844 R45 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 A1 1.55099 0.00000 0.00001 -0.00000 0.00000 1.55100 A2 1.92523 0.00000 0.00002 -0.00000 0.00002 1.92525 A3 1.79587 -0.00000 -0.00000 -0.00001 -0.00001 1.79586 A4 1.79285 -0.00000 -0.00000 -0.00001 -0.00002 1.79283 A5 1.90880 -0.00000 0.00000 0.00000 0.00000 1.90880 A6 2.11790 -0.00000 0.00001 -0.00003 -0.00003 2.11787 A7 2.25646 0.00001 -0.00001 0.00003 0.00002 2.25648 A8 1.96708 0.00001 0.00000 0.00001 0.00001 1.96709 A9 2.00255 0.00000 0.00001 0.00001 0.00002 2.00257 A10 2.15455 0.00000 -0.00000 0.00001 0.00001 2.15456 A11 2.12606 -0.00000 -0.00000 -0.00002 -0.00002 2.12603 A12 1.92472 0.00000 0.00000 0.00000 0.00001 1.92472 A13 2.21313 0.00000 -0.00002 0.00001 -0.00000 2.21312 A14 2.14534 -0.00001 0.00001 -0.00002 -0.00000 2.14533 A15 1.96531 -0.00001 0.00000 -0.00001 -0.00001 1.96530 A16 1.87970 -0.00000 0.00001 -0.00001 0.00001 1.87971 A17 1.89909 0.00001 -0.00001 0.00004 0.00002 1.89911 A18 1.92849 0.00001 0.00000 0.00002 0.00002 1.92851 A19 1.88106 -0.00000 -0.00001 -0.00003 -0.00004 1.88102 A20 1.90967 -0.00000 0.00001 -0.00001 -0.00000 1.90967 A21 1.82743 -0.00000 0.00001 -0.00001 -0.00001 1.82742 A22 1.96154 0.00001 -0.00000 0.00003 0.00003 1.96157 A23 1.94584 -0.00000 0.00001 0.00001 0.00003 1.94587 A24 1.95272 0.00000 0.00002 0.00002 0.00004 1.95276 A25 1.91141 0.00001 0.00003 0.00005 0.00008 1.91149 A26 1.86594 -0.00001 -0.00006 -0.00009 -0.00015 1.86579 A27 2.09677 0.00000 -0.00001 0.00000 -0.00001 2.09676 A28 2.14468 0.00000 -0.00000 0.00000 -0.00000 2.14468 A29 2.04130 -0.00001 0.00001 -0.00001 0.00001 2.04131 A30 2.06763 0.00001 -0.00002 0.00002 -0.00000 2.06763 A31 2.14623 -0.00001 0.00003 -0.00004 -0.00001 2.14622 A32 2.06842 0.00000 -0.00001 0.00002 0.00001 2.06843 A33 2.05415 -0.00000 0.00000 -0.00000 -0.00000 2.05415 A34 2.08407 0.00001 -0.00001 0.00001 -0.00000 2.08407 A35 2.14454 -0.00001 0.00001 -0.00001 0.00000 2.14454 A36 2.08429 -0.00000 0.00000 -0.00002 -0.00002 2.08428 A37 2.06352 -0.00000 0.00001 -0.00000 0.00001 2.06353 A38 2.13487 0.00001 -0.00002 0.00002 0.00001 2.13488 A39 2.03760 0.00001 -0.00001 0.00003 0.00003 2.03762 A40 2.02888 -0.00000 0.00001 -0.00000 0.00001 2.02890 A41 2.06450 -0.00000 -0.00001 0.00000 -0.00001 2.06449 A42 2.18924 0.00001 -0.00001 -0.00001 -0.00001 2.18923 A43 2.23809 -0.00000 0.00000 -0.00000 -0.00000 2.23809 A44 2.03729 -0.00001 0.00000 -0.00003 -0.00002 2.03727 A45 2.00779 0.00001 -0.00001 0.00003 0.00002 2.00781 A46 1.95940 -0.00001 0.00000 -0.00001 -0.00001 1.95939 A47 2.19532 0.00000 0.00000 -0.00000 0.00000 2.19532 A48 2.12737 0.00001 -0.00000 0.00001 0.00001 2.12738 A49 1.95903 0.00000 -0.00001 0.00000 -0.00001 1.95902 A50 2.09656 0.00000 0.00000 0.00001 0.00001 2.09657 A51 2.22757 -0.00000 0.00001 -0.00001 -0.00000 2.22757 A52 1.98821 -0.00000 0.00000 0.00001 0.00001 1.98822 A53 2.11304 0.00001 -0.00000 0.00001 0.00001 2.11305 A54 2.18189 -0.00001 0.00000 -0.00002 -0.00002 2.18187 A55 2.11837 0.00000 0.00001 0.00002 0.00002 2.11839 A56 2.08533 -0.00000 0.00000 -0.00001 -0.00001 2.08532 A57 2.07949 -0.00000 -0.00001 -0.00000 -0.00001 2.07948 A58 2.10551 0.00000 0.00000 0.00000 0.00001 2.10552 A59 2.11101 0.00000 -0.00000 0.00001 0.00001 2.11101 A60 2.06665 -0.00000 -0.00000 -0.00001 -0.00001 2.06663 A61 2.08987 -0.00000 0.00000 0.00000 0.00000 2.08988 A62 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A63 2.09606 0.00000 -0.00000 0.00000 0.00000 2.09606 A64 2.09586 0.00000 -0.00000 -0.00000 -0.00001 2.09586 A65 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A66 2.09392 0.00000 -0.00000 0.00001 0.00001 2.09393 A67 2.08997 -0.00000 0.00000 -0.00000 0.00000 2.08997 A68 2.09477 0.00000 -0.00000 0.00001 0.00000 2.09478 A69 2.09844 -0.00000 -0.00000 -0.00001 -0.00001 2.09844 A70 2.10567 0.00000 0.00000 0.00001 0.00001 2.10567 A71 2.08496 -0.00000 -0.00000 -0.00001 -0.00001 2.08495 A72 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A73 3.14228 0.00000 -0.00000 0.00000 -0.00000 3.14227 A74 3.14157 -0.00000 -0.00000 -0.00003 -0.00003 3.14154 D1 -0.00810 0.00000 0.00001 0.00008 0.00009 -0.00801 D2 3.08371 0.00000 -0.00000 -0.00000 -0.00001 3.08370 D3 0.00283 -0.00000 -0.00001 -0.00008 -0.00009 0.00275 D4 3.13840 0.00000 0.00003 0.00002 0.00005 3.13845 D5 -2.81090 -0.00000 0.00009 -0.00041 -0.00032 -2.81122 D6 -0.68758 -0.00000 0.00012 -0.00038 -0.00026 -0.68784 D7 1.40711 -0.00001 0.00005 -0.00047 -0.00042 1.40670 D8 0.00225 -0.00001 0.00000 -0.00025 -0.00025 0.00199 D9 3.13599 0.00000 0.00000 0.00006 0.00006 3.13605 D10 -0.00230 0.00000 -0.00000 0.00007 0.00007 -0.00224 D11 -3.14079 0.00001 -0.00000 0.00010 0.00009 -3.14069 D12 -0.00030 -0.00001 -0.00001 -0.00026 -0.00026 -0.00056 D13 -3.13395 -0.00001 -0.00000 -0.00023 -0.00023 -3.13418 D14 -0.00123 0.00002 0.00000 0.00032 0.00032 -0.00091 D15 -3.13511 0.00000 0.00000 0.00001 0.00001 -3.13510 D16 0.00173 0.00001 0.00001 0.00012 0.00012 0.00186 D17 3.14036 0.00000 0.00001 0.00009 0.00010 3.14046 D18 3.13456 0.00000 0.00000 0.00009 0.00009 3.13466 D19 -0.00999 0.00000 0.00000 0.00006 0.00006 -0.00993 D20 1.75685 0.00000 -0.00010 0.00015 0.00005 1.75690 D21 -0.37367 -0.00000 -0.00011 0.00013 0.00002 -0.37365 D22 -2.44209 -0.00000 -0.00012 0.00012 0.00001 -2.44208 D23 -1.37506 0.00000 -0.00009 0.00018 0.00009 -1.37498 D24 2.77760 0.00000 -0.00010 0.00016 0.00006 2.77766 D25 0.70919 0.00000 -0.00011 0.00016 0.00004 0.70923 D26 0.01142 -0.00000 -0.00002 -0.00006 -0.00007 0.01134 D27 -3.08261 0.00000 0.00000 0.00002 0.00002 -3.08259 D28 -0.00940 -0.00000 0.00001 -0.00000 0.00001 -0.00939 D29 3.14153 0.00000 -0.00000 0.00005 0.00005 3.14158 D30 1.14347 0.00000 -0.00003 -0.00010 -0.00013 1.14334 D31 -0.98563 -0.00000 -0.00004 -0.00014 -0.00018 -0.98581 D32 -3.05131 0.00000 0.00001 -0.00007 -0.00006 -3.05137 D33 -3.03701 0.00000 -0.00001 -0.00010 -0.00011 -3.03712 D34 1.11708 -0.00000 -0.00002 -0.00014 -0.00016 1.11692 D35 -0.94860 0.00000 0.00002 -0.00007 -0.00005 -0.94864 D36 -0.95123 0.00000 -0.00001 -0.00012 -0.00012 -0.95135 D37 -3.08033 -0.00001 -0.00001 -0.00016 -0.00017 -3.08050 D38 1.13718 -0.00000 0.00003 -0.00009 -0.00006 1.13713 D39 -0.02458 -0.00000 0.00006 0.00006 0.00012 -0.02445 D40 -3.13326 -0.00000 0.00004 0.00015 0.00020 -3.13307 D41 2.02566 -0.00000 0.00008 0.00008 0.00016 2.02582 D42 -1.08303 0.00000 0.00006 0.00017 0.00023 -1.08280 D43 -2.16500 0.00000 0.00009 0.00009 0.00018 -2.16482 D44 1.00950 0.00001 0.00007 0.00018 0.00025 1.00975 D45 0.10860 -0.00000 -0.00017 0.00004 -0.00013 0.10847 D46 -3.03895 -0.00000 -0.00012 0.00010 -0.00003 -3.03898 D47 -1.90551 0.00000 -0.00020 0.00002 -0.00019 -1.90570 D48 1.23012 0.00000 -0.00016 0.00008 -0.00008 1.23004 D49 2.25879 0.00000 -0.00021 0.00002 -0.00019 2.25861 D50 -0.88876 0.00000 -0.00016 0.00008 -0.00008 -0.88884 D51 -3.12512 0.00000 0.00000 0.00009 0.00009 -3.12503 D52 -0.03003 0.00000 -0.00003 0.00007 0.00004 -0.03000 D53 -0.01453 -0.00000 0.00002 0.00000 0.00002 -0.01451 D54 3.08056 -0.00000 -0.00001 -0.00002 -0.00003 3.08052 D55 0.05134 -0.00000 0.00000 -0.00005 -0.00005 0.05130 D56 -3.12714 -0.00000 0.00000 -0.00016 -0.00016 -3.12729 D57 -3.05832 0.00000 -0.00001 0.00004 0.00002 -3.05830 D58 0.04638 -0.00000 -0.00002 -0.00007 -0.00009 0.04630 D59 3.13675 0.00000 0.00001 0.00005 0.00006 3.13681 D60 -0.03634 0.00000 -0.00001 0.00004 0.00003 -0.03631 D61 0.03956 0.00000 0.00004 0.00007 0.00011 0.03967 D62 -3.13353 0.00000 0.00002 0.00006 0.00008 -3.13345 D63 -3.11487 -0.00000 -0.00002 -0.00003 -0.00005 -3.11492 D64 0.05991 -0.00000 -0.00000 -0.00005 -0.00006 0.05986 D65 0.05873 0.00000 -0.00000 -0.00001 -0.00002 0.05872 D66 -3.04967 -0.00000 0.00002 -0.00004 -0.00002 -3.04969 D67 -0.02741 -0.00000 0.00000 -0.00005 -0.00004 -0.02745 D68 3.07958 -0.00000 -0.00001 -0.00002 -0.00004 3.07954 D69 3.07908 -0.00000 0.00000 -0.00002 -0.00001 3.07906 D70 -0.02495 0.00000 0.00001 0.00009 0.00010 -0.02485 D71 0.05669 0.00000 0.00011 0.00018 0.00030 0.05698 D72 -3.13917 0.00000 0.00010 0.00009 0.00018 -3.13898 D73 -3.07903 0.00000 0.00007 0.00012 0.00019 -3.07884 D74 0.00830 -0.00000 0.00005 0.00003 0.00008 0.00838 D75 0.00302 0.00000 -0.00000 0.00007 0.00007 0.00309 D76 3.13485 0.00000 0.00001 0.00001 0.00002 3.13487 D77 -3.13199 -0.00000 -0.00004 -0.00004 -0.00008 -3.13207 D78 -0.00016 -0.00000 -0.00002 -0.00010 -0.00012 -0.00029 D79 -3.03818 -0.00000 -0.00038 -0.00011 -0.00049 -3.03867 D80 0.10184 -0.00000 -0.00036 -0.00010 -0.00047 0.10137 D81 0.11384 -0.00000 -0.00039 -0.00006 -0.00045 0.11339 D82 -3.02933 -0.00000 -0.00038 -0.00005 -0.00042 -3.02975 D83 3.14132 0.00000 0.00002 0.00002 0.00004 3.14136 D84 0.00698 0.00000 0.00000 0.00002 0.00002 0.00701 D85 0.00130 0.00000 0.00001 0.00001 0.00002 0.00131 D86 -3.13304 0.00000 -0.00001 0.00001 -0.00000 -3.13304 D87 3.14059 -0.00000 -0.00002 -0.00001 -0.00003 3.14056 D88 0.00172 -0.00000 -0.00002 -0.00002 -0.00004 0.00168 D89 -0.00254 -0.00000 -0.00001 -0.00000 -0.00001 -0.00255 D90 -3.14142 -0.00000 -0.00001 -0.00001 -0.00002 -3.14143 D91 0.00051 -0.00000 -0.00000 -0.00001 -0.00001 0.00050 D92 -3.13933 -0.00000 -0.00001 -0.00001 -0.00002 -3.13934 D93 3.13502 0.00000 0.00001 -0.00000 0.00001 3.13503 D94 -0.00481 -0.00000 0.00001 -0.00001 0.00000 -0.00481 D95 -0.00111 0.00000 -0.00001 -0.00000 -0.00001 -0.00112 D96 3.14061 0.00000 -0.00001 -0.00000 -0.00001 3.14060 D97 3.13872 0.00000 -0.00000 0.00000 0.00000 3.13873 D98 -0.00274 0.00000 -0.00001 0.00000 -0.00000 -0.00275 D99 -0.00012 0.00000 0.00001 0.00000 0.00002 -0.00010 D100 3.14122 0.00000 0.00001 0.00001 0.00002 3.14124 D101 3.14135 -0.00000 0.00002 0.00001 0.00002 3.14137 D102 -0.00050 0.00000 0.00002 0.00001 0.00003 -0.00047 D103 0.00195 0.00000 -0.00000 -0.00000 -0.00001 0.00195 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13938 -0.00000 -0.00001 -0.00000 -0.00001 -3.13939 D106 -0.00052 -0.00000 -0.00000 -0.00000 -0.00001 -0.00052 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-2.311724D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109091 5.351116 7.709541 2 9 0 -0.405415 7.460230 1.405387 3 9 0 2.910366 10.178272 4.788674 4 8 0 2.653699 5.926638 5.019693 5 1 0 1.721040 5.725983 4.870620 6 7 0 5.327335 6.028334 1.710231 7 7 0 4.962789 8.101245 2.535091 8 7 0 4.769809 7.161894 3.502925 9 7 0 1.850053 7.738328 8.744224 10 7 0 -0.000788 9.113886 16.003578 11 6 0 5.293287 7.372679 1.484495 12 6 0 4.991756 5.934687 2.986249 13 6 0 4.375931 7.534460 4.847987 14 6 0 2.848029 7.329284 5.105070 15 6 0 1.972498 8.115992 4.074533 16 6 0 1.142143 7.423654 3.183901 17 6 0 0.397000 8.153711 2.272848 18 6 0 0.405657 9.544153 2.232137 19 6 0 1.246455 10.249772 3.093357 20 6 0 1.999709 9.508689 3.962890 21 6 0 2.496962 7.847231 6.455722 22 6 0 2.148695 7.132245 7.576953 23 6 0 1.706022 5.514125 9.331085 24 6 0 1.609015 6.872164 9.726047 25 6 0 1.263937 7.335945 11.081822 26 6 0 1.128469 6.435716 12.149367 27 6 0 0.803428 6.889093 13.419557 28 6 0 0.607570 8.259732 13.639819 29 6 0 0.741396 9.169047 12.578894 30 6 0 1.067734 8.706644 11.314128 31 6 0 0.271227 8.731615 14.946971 32 1 0 5.522814 7.821723 0.530043 33 1 0 4.900906 5.029976 3.565418 34 1 0 1.088351 6.344212 3.147636 35 1 0 -0.273499 10.042995 1.544392 36 1 0 2.519794 8.922590 6.586324 37 1 0 1.547929 4.637340 9.940929 38 1 0 1.280888 5.374188 12.004980 39 1 0 0.702908 6.188145 14.237934 40 1 0 0.589635 10.227038 12.750009 41 1 0 1.170753 9.405121 10.494753 42 1 0 4.650023 8.574461 4.996050 43 1 0 4.919600 6.911651 5.558737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.107282 0.000000 3 F 5.698679 5.461573 0.000000 4 O 2.804123 4.977278 4.265635 0.000000 5 H 2.889737 4.420097 4.609131 0.965577 0.000000 6 N 6.841596 5.916730 5.704431 4.255726 4.804668 7 N 6.517801 5.523110 3.688511 4.029151 4.648171 8 N 5.296598 5.592103 3.769511 2.881729 3.636952 9 N 2.614661 7.682643 4.766966 4.219028 4.367034 10 N 9.348855 14.697125 11.635369 11.740979 11.763730 11 C 7.278531 5.699924 4.946439 4.642853 5.190221 12 C 5.564153 5.827166 5.058551 3.098624 3.780476 13 C 4.253709 5.892222 3.023432 2.362342 3.212405 14 C 3.352976 4.928458 2.867180 1.418616 1.973739 15 C 4.569078 3.634396 2.375414 2.480047 2.531625 16 C 5.070682 2.357835 3.645522 2.809980 2.462159 17 C 6.351647 1.370137 4.092094 4.194961 3.794122 18 C 7.105293 2.384132 3.634770 5.090243 4.823924 19 C 6.786024 3.655059 2.376513 4.937671 4.883499 20 C 5.597747 4.064680 1.399842 3.791521 3.900063 21 C 2.820123 5.837760 2.895463 2.403211 2.759401 22 C 1.786496 6.687248 4.199158 2.871950 3.079725 23 C 1.678821 8.429838 6.621043 4.433549 4.465519 24 C 2.574871 8.581208 6.082887 4.912754 4.990136 25 C 4.003263 9.820161 7.098821 6.377068 6.432725 26 C 4.674402 10.901171 8.447585 7.308744 7.337236 27 C 6.055940 12.088332 9.473649 8.654914 8.676356 28 C 6.773685 12.302303 9.344861 9.161689 9.195572 29 C 6.337017 11.361447 8.149263 8.444622 8.498934 30 C 5.033591 10.094893 6.938483 7.061419 7.129513 31 C 8.196702 13.617957 10.594757 10.587489 10.614549 32 H 8.324818 6.003400 5.523961 5.655098 6.138911 33 H 5.007106 6.223256 5.653632 2.822916 3.507068 34 H 4.779030 2.551914 4.551127 2.475738 1.936795 35 H 8.105524 2.589864 4.547600 6.131118 5.803324 36 H 3.766394 6.126781 2.227292 3.383489 3.714828 37 H 2.409040 9.199986 7.687906 5.206110 5.188752 38 H 4.374614 10.933734 8.820969 7.140311 7.156576 39 H 6.730371 12.942984 10.492021 9.426025 9.433810 40 H 7.175631 11.719462 8.292830 9.083589 9.144635 41 H 5.007279 9.427803 6.015260 6.653966 6.743126 42 H 4.920297 6.300145 2.375209 3.316148 4.087603 43 H 3.867840 6.775473 3.911628 2.528858 3.479957 6 7 8 9 10 6 N 0.000000 7 N 2.260586 0.000000 8 N 2.193067 1.362470 0.000000 9 N 8.030730 6.955153 6.027310 0.000000 10 N 15.563075 14.389673 13.521657 7.616823 0.000000 11 C 1.363591 1.320526 2.095834 8.043210 15.551939 12 C 1.322726 2.213223 1.349908 6.802771 14.299779 13 C 3.608199 2.452577 1.450220 4.647825 12.087078 14 C 4.400495 3.416566 2.507613 3.795618 11.405176 15 C 4.604690 3.363322 3.010314 4.686538 12.132262 16 C 4.651285 3.934134 3.651062 5.614031 12.981036 17 C 5.398331 4.573614 4.649543 6.645495 13.770008 18 C 6.070938 4.789699 5.131850 6.910467 13.784154 19 C 6.032177 4.328853 4.702846 6.213210 13.019972 20 C 5.316055 3.577617 3.659572 5.100758 12.212127 21 C 5.817137 4.638552 3.788737 2.380671 9.950112 22 C 6.763195 5.854781 4.844463 1.348719 8.919371 23 C 8.453149 7.967763 6.787443 2.304828 7.771335 24 C 8.876444 8.029214 6.985829 1.331283 6.857418 25 C 10.297949 9.344185 8.352312 2.443319 5.383706 26 C 11.259307 10.483811 9.409976 3.716515 4.827293 27 C 12.582326 11.714998 10.683922 4.865733 3.503375 28 C 13.021919 11.929293 11.012997 5.077645 2.585931 29 C 12.207487 10.947069 10.130646 4.240374 3.504618 30 C 10.842158 9.623381 8.781032 2.855533 4.826854 31 C 14.425091 13.283933 12.396268 6.477143 1.156089 32 H 2.155761 2.100472 3.136945 8.998272 16.480600 33 H 2.149483 3.240077 2.136859 6.592640 13.979011 34 H 4.487192 4.298097 3.787871 5.817693 13.195930 35 H 6.893066 5.671912 6.129563 7.852295 14.491573 36 H 6.327345 4.801595 4.203566 2.550992 9.750621 37 H 9.163142 8.860381 7.629010 3.337591 7.693744 38 H 11.080771 10.520077 9.362340 4.067633 5.622884 39 H 13.354932 12.600122 11.520777 5.822359 3.488932 40 H 12.726021 11.313179 10.600827 4.881459 3.489043 41 H 10.288231 8.912679 8.177465 2.510777 5.639546 42 H 4.211665 2.525485 2.058912 4.752658 11.961885 43 H 3.969571 3.249528 2.076397 4.500315 11.753925 11 12 13 14 15 11 C 0.000000 12 C 2.100953 0.000000 13 C 3.490100 2.530728 0.000000 14 C 4.369180 3.321125 1.562905 0.000000 15 C 4.276500 3.880512 2.590927 1.564439 0.000000 16 C 4.485819 4.132264 3.638522 2.570961 1.400730 17 C 5.020472 5.152164 4.779823 3.835192 2.393675 18 C 5.400296 5.884661 5.161842 4.373164 2.808746 19 C 5.219478 5.714780 4.499474 3.891179 2.458224 20 C 4.642481 4.762317 3.213629 2.602696 1.397430 21 C 5.723437 4.681780 2.492622 1.488549 2.453030 22 C 6.860344 5.530977 3.545365 2.576451 3.642218 23 C 8.825625 7.157504 5.595385 4.739007 5.871291 24 C 9.041435 7.599124 5.647117 4.805991 5.798176 25 C 10.408924 9.022110 6.970266 6.183119 7.086087 26 C 11.487520 9.956845 8.066188 7.305989 8.290878 27 C 12.760814 11.283036 9.308656 8.573497 9.497446 28 C 13.057362 11.752680 9.592855 8.872842 9.663249 29 C 12.125689 10.979321 8.697622 7.980017 8.657291 30 C 10.782229 9.614327 7.357253 6.604467 7.319782 31 C 14.432812 13.159220 10.966825 10.269833 11.021943 32 H 1.079492 3.142591 4.476886 5.322391 5.025411 33 H 3.157920 1.078051 2.862346 3.445526 4.284655 34 H 4.637377 3.928145 3.887939 2.810406 2.186334 35 H 6.174406 6.832281 6.230866 5.457709 3.893515 36 H 6.010254 5.291380 2.897234 2.200108 2.694296 37 H 9.644743 7.868331 6.506071 5.685276 6.833439 38 H 11.435642 9.768429 8.091267 7.340783 8.419489 39 H 13.606062 12.044039 10.172255 9.450553 10.422245 40 H 12.537285 11.538369 9.166677 8.481887 9.035082 41 H 10.114883 9.111620 6.757107 6.014236 6.597263 42 H 3.766841 3.335340 1.085657 2.193065 2.868541 43 H 4.117236 2.752701 1.090244 2.161397 3.512650 16 17 18 19 20 16 C 0.000000 17 C 1.385005 0.000000 18 C 2.438193 1.391065 0.000000 19 C 2.829492 2.405885 1.395184 0.000000 20 C 2.385291 2.694602 2.353245 1.368460 0.000000 21 C 3.566477 4.690437 5.009168 4.317577 3.036761 22 C 4.516301 5.678499 6.117396 5.534948 4.327949 23 C 6.461588 7.648507 8.266023 7.845177 6.697784 24 C 6.581928 7.659081 8.046507 7.451997 6.349637 25 C 7.899346 8.889226 9.161317 8.503309 7.479396 26 C 9.019744 10.051476 10.418075 9.827119 8.787527 27 C 10.255200 11.225575 11.505039 10.868341 9.885440 28 C 10.502905 11.369415 11.481537 10.751572 9.856009 29 C 9.564145 10.361664 10.358996 9.560254 8.714025 30 C 8.231172 9.082971 9.144525 8.366258 7.453360 31 C 11.867564 12.687915 12.741479 11.990165 11.146369 32 H 5.137286 5.424165 5.661200 5.545562 5.200246 33 H 4.472532 5.631485 6.508663 6.389376 5.351056 34 H 1.081390 2.125443 3.397621 3.909136 3.392511 35 H 3.398968 2.132982 1.087699 2.179979 3.361858 36 H 3.964998 4.868624 4.880047 3.947610 2.737957 37 H 7.320221 8.514045 9.209076 8.858867 7.724708 38 H 9.057096 10.159792 10.661289 10.158225 9.071164 39 H 11.131534 12.129316 12.469575 11.874084 10.875856 40 H 9.983719 10.682073 10.541622 9.678990 8.928482 41 H 7.574667 8.352510 8.299127 7.449820 6.585069 42 H 4.112598 5.067649 5.156953 4.243959 2.994055 43 H 4.491232 5.726577 6.194515 5.541944 4.221030 21 22 23 24 25 21 C 0.000000 22 C 1.374647 0.000000 23 C 3.786381 2.427190 0.000000 24 C 3.526221 2.231031 1.417631 0.000000 25 C 4.814828 3.620551 2.565063 1.473871 0.000000 26 C 6.023516 4.736347 3.020863 2.508763 1.403003 27 C 7.230566 6.000406 4.406905 3.780379 2.424201 28 C 7.439839 6.356464 5.225911 4.271516 2.797776 29 C 6.505570 5.581081 4.983696 3.763930 2.423744 30 C 5.136672 4.196866 3.812093 2.486021 1.404021 31 C 8.822548 7.771746 6.629409 5.701340 4.227617 32 H 6.653579 7.843406 9.866674 10.039222 11.389208 33 H 4.697843 5.299681 6.609432 7.223818 8.662642 34 H 3.897009 4.622140 6.269418 6.620070 7.997854 35 H 6.051280 7.122590 9.222893 8.974269 10.032666 36 H 1.083502 2.079519 4.451244 3.858967 4.929921 37 H 4.832260 3.489105 1.079655 2.245962 2.943596 38 H 6.195889 4.842651 2.711095 2.746841 2.168179 39 H 8.156839 6.881155 5.053485 4.652530 3.404886 40 H 6.994242 6.226469 5.928483 4.630190 3.405282 41 H 4.527651 3.825688 4.096400 2.683068 2.152864 42 H 2.700959 3.872685 6.068387 5.875237 7.073621 43 H 2.747557 3.435080 5.148861 5.322406 6.636894 26 27 28 29 30 26 C 0.000000 27 C 1.387294 0.000000 28 C 2.412430 1.401972 0.000000 29 C 2.793818 2.430793 1.403683 0.000000 30 C 2.420418 2.793953 2.412533 1.385621 0.000000 31 C 3.719221 2.451759 1.429842 2.453609 3.719220 32 H 12.499600 13.757979 14.007773 13.032730 11.701596 33 H 9.481116 10.832806 11.417426 10.755286 9.394339 34 H 9.002286 10.290308 10.676436 9.851330 8.501360 35 H 11.289087 12.333953 12.257881 11.115486 9.951507 36 H 6.250422 7.333082 7.338104 6.255744 4.950479 37 H 2.878767 4.210169 5.261918 5.305255 4.321516 38 H 1.082091 2.126954 3.384143 3.875744 3.409981 39 H 2.145811 1.082208 2.158310 3.411697 3.876155 40 H 3.876240 3.411140 2.159254 1.082431 2.145211 41 H 3.399545 3.875539 3.394191 2.140963 1.081601 42 H 8.255030 9.412344 9.547524 8.551632 7.264185 43 H 7.618109 8.873323 9.258229 8.475602 7.154258 31 32 33 34 35 31 C 0.000000 32 H 15.370586 0.000000 33 H 12.832607 4.170627 0.000000 34 H 12.066139 5.357172 4.054298 0.000000 35 H 13.477595 6.289690 7.482605 4.255117 0.000000 36 H 8.659847 6.848984 5.472478 4.530082 5.871871 37 H 6.591928 10.700692 7.214136 7.019506 10.150889 38 H 4.576794 12.476320 9.189625 8.912382 11.560180 39 H 2.675504 14.622119 11.526801 11.098092 13.301851 40 H 2.676625 13.395872 11.399703 10.369698 11.240317 41 H 4.591842 10.988314 9.003978 7.959654 9.088548 42 H 10.872874 4.612332 3.830539 4.590877 6.189637 43 H 10.632901 5.145859 2.741235 4.562221 7.272452 36 37 38 39 40 36 H 0.000000 37 H 5.528225 0.000000 38 H 6.594534 2.207841 0.000000 39 H 8.326188 4.645784 2.445950 0.000000 40 H 6.589242 6.328822 4.958130 4.305742 0.000000 41 H 4.162759 4.814636 4.305966 4.957744 2.469701 42 H 2.681052 7.041004 8.409394 10.328923 8.907392 43 H 3.295282 5.978651 7.560295 9.676384 9.025230 41 42 43 41 H 0.000000 42 H 6.559805 0.000000 43 H 6.680980 1.776014 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3067813 0.0580195 0.0547827 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 2788.5641441379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.43D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.chk" B after Tr= 0.000489 -0.000236 0.000125 Rot= 1.000000 0.000004 -0.000001 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2319 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1957 1829. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1755.13389570 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005832 -0.000009597 0.000010013 2 9 -0.000000504 0.000001651 0.000002050 3 9 0.000014438 0.000010988 0.000017190 4 8 -0.000003296 -0.000018394 -0.000004080 5 1 -0.000003075 0.000001640 0.000003072 6 7 0.000006096 0.000002608 0.000004915 7 7 0.000012238 -0.000005701 -0.000001294 8 7 -0.000009459 -0.000003181 0.000009902 9 7 0.000001206 -0.000011496 -0.000012402 10 7 -0.000000268 -0.000000302 0.000009506 11 6 -0.000010913 0.000008766 -0.000015102 12 6 -0.000003265 -0.000003108 -0.000011526 13 6 -0.000012449 -0.000004386 0.000003631 14 6 0.000018893 0.000016686 -0.000011427 15 6 0.000000139 -0.000012461 0.000008261 16 6 -0.000000906 0.000015187 -0.000003196 17 6 -0.000003891 -0.000011731 -0.000007523 18 6 0.000001860 0.000026211 0.000008227 19 6 0.000012726 -0.000012745 0.000015524 20 6 -0.000027117 0.000010312 -0.000036421 21 6 -0.000007037 -0.000003712 0.000010741 22 6 0.000001794 0.000022890 0.000000528 23 6 0.000002614 0.000004824 -0.000008354 24 6 0.000000143 -0.000006898 0.000000983 25 6 -0.000001375 -0.000004699 0.000006701 26 6 0.000001568 -0.000006678 -0.000005613 27 6 -0.000000280 -0.000004969 0.000007795 28 6 -0.000000084 -0.000002378 0.000004554 29 6 0.000001605 0.000004577 -0.000001467 30 6 0.000002701 0.000000137 0.000001974 31 6 0.000007830 -0.000009622 -0.000011942 32 1 -0.000001359 0.000001117 0.000000233 33 1 -0.000003211 0.000005245 0.000000882 34 1 -0.000000200 0.000005061 0.000004922 35 1 0.000000436 -0.000000785 0.000002101 36 1 0.000000255 0.000000013 -0.000003550 37 1 -0.000000044 0.000000131 -0.000002018 38 1 -0.000001367 0.000001610 0.000001119 39 1 0.000001028 -0.000001844 -0.000003321 40 1 0.000003596 -0.000004649 0.000000390 41 1 0.000001456 -0.000001751 0.000002518 42 1 0.000003225 -0.000001555 -0.000000381 43 1 0.000000082 0.000002988 0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036421 RMS 0.000008547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023013 RMS 0.000004017 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.96D-08 DEPred=-2.31D-08 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.54D-03 DXMaxT set to 4.09D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00394 0.00546 0.00853 0.01038 Eigenvalues --- 0.01123 0.01448 0.01514 0.01626 0.01726 Eigenvalues --- 0.01758 0.01778 0.01944 0.02046 0.02051 Eigenvalues --- 0.02056 0.02113 0.02117 0.02150 0.02156 Eigenvalues --- 0.02157 0.02173 0.02187 0.02190 0.02192 Eigenvalues --- 0.02286 0.02294 0.02334 0.02407 0.02438 Eigenvalues --- 0.02470 0.02525 0.03589 0.04104 0.04878 Eigenvalues --- 0.05461 0.06054 0.06300 0.06846 0.07444 Eigenvalues --- 0.07675 0.08672 0.09493 0.12118 0.13023 Eigenvalues --- 0.15656 0.15847 0.15984 0.16000 0.16003 Eigenvalues --- 0.16008 0.16011 0.16020 0.16068 0.16194 Eigenvalues --- 0.16340 0.17549 0.18803 0.21023 0.22049 Eigenvalues --- 0.22308 0.23004 0.23340 0.23663 0.23849 Eigenvalues --- 0.23943 0.23995 0.24467 0.24921 0.24991 Eigenvalues --- 0.25077 0.25153 0.25435 0.25782 0.26282 Eigenvalues --- 0.26706 0.27337 0.28141 0.32375 0.32871 Eigenvalues --- 0.34590 0.34848 0.35019 0.35168 0.35300 Eigenvalues --- 0.35405 0.35532 0.35544 0.35675 0.35702 Eigenvalues --- 0.35933 0.36091 0.36175 0.36404 0.37092 Eigenvalues --- 0.38566 0.40974 0.41400 0.41735 0.42034 Eigenvalues --- 0.42225 0.43660 0.44805 0.44869 0.45383 Eigenvalues --- 0.45586 0.46092 0.46442 0.47039 0.48186 Eigenvalues --- 0.48273 0.48767 0.49163 0.51209 0.51659 Eigenvalues --- 0.52845 0.53538 0.54248 0.54732 0.55583 Eigenvalues --- 0.60205 0.65985 1.31183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.72583161D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34593 -0.36789 0.02196 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022064 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37599 0.00001 0.00001 0.00003 0.00004 3.37603 R2 3.17251 -0.00001 0.00000 -0.00001 -0.00001 3.17251 R3 2.58918 0.00000 0.00000 -0.00000 0.00000 2.58918 R4 2.64532 0.00002 0.00000 0.00004 0.00004 2.64536 R5 1.82468 0.00000 -0.00000 0.00000 0.00000 1.82468 R6 2.68080 0.00002 -0.00000 0.00003 0.00002 2.68082 R7 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R8 2.49959 0.00000 -0.00001 -0.00000 -0.00001 2.49958 R9 2.57469 0.00001 -0.00000 0.00000 0.00000 2.57470 R10 2.49543 -0.00000 0.00000 0.00000 0.00000 2.49544 R11 2.55096 -0.00000 0.00000 0.00000 0.00001 2.55097 R12 2.74052 0.00000 -0.00000 0.00001 0.00000 2.74052 R13 2.54871 -0.00001 -0.00000 -0.00001 -0.00001 2.54870 R14 2.51576 0.00001 -0.00000 0.00001 0.00000 2.51576 R15 2.18469 0.00001 0.00000 0.00000 0.00000 2.18470 R16 2.03994 -0.00000 -0.00000 -0.00000 -0.00000 2.03994 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00001 2.03721 R18 2.95346 -0.00001 -0.00002 -0.00003 -0.00005 2.95341 R19 2.05159 -0.00000 -0.00000 -0.00000 -0.00000 2.05159 R20 2.06026 0.00000 -0.00000 0.00000 0.00000 2.06026 R21 2.95636 0.00000 0.00002 0.00000 0.00003 2.95639 R22 2.81295 0.00001 0.00001 0.00002 0.00003 2.81298 R23 2.64700 -0.00001 0.00000 -0.00001 -0.00000 2.64699 R24 2.64076 0.00001 -0.00000 0.00001 0.00001 2.64077 R25 2.61728 -0.00000 -0.00001 -0.00000 -0.00001 2.61727 R26 2.04353 -0.00000 -0.00000 -0.00000 -0.00001 2.04352 R27 2.62873 0.00001 0.00001 0.00002 0.00003 2.62876 R28 2.63652 -0.00000 -0.00001 -0.00001 -0.00002 2.63650 R29 2.05545 -0.00000 -0.00000 -0.00000 -0.00001 2.05545 R30 2.58601 -0.00002 -0.00001 -0.00003 -0.00004 2.58597 R31 2.59771 -0.00000 0.00000 -0.00000 -0.00000 2.59770 R32 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R33 2.67893 -0.00001 -0.00001 -0.00001 -0.00002 2.67892 R34 2.04025 -0.00000 -0.00000 -0.00000 -0.00000 2.04025 R35 2.78521 0.00001 0.00001 0.00001 0.00002 2.78523 R36 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R37 2.65322 0.00000 0.00000 0.00000 0.00001 2.65322 R38 2.62161 0.00000 -0.00000 0.00000 0.00000 2.62161 R39 2.04486 -0.00000 -0.00000 -0.00001 -0.00001 2.04485 R40 2.64934 0.00000 0.00000 0.00000 0.00000 2.64935 R41 2.04508 -0.00000 -0.00000 -0.00000 -0.00001 2.04507 R42 2.65258 0.00000 0.00000 0.00000 0.00001 2.65258 R43 2.70201 -0.00001 -0.00000 -0.00001 -0.00001 2.70200 R44 2.61844 -0.00000 -0.00000 -0.00000 -0.00001 2.61844 R45 2.04550 -0.00000 -0.00000 -0.00000 -0.00000 2.04549 R46 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 A1 1.55100 0.00000 0.00000 0.00000 0.00000 1.55100 A2 1.92525 -0.00000 0.00000 -0.00001 -0.00000 1.92524 A3 1.79586 0.00000 -0.00000 0.00000 -0.00000 1.79585 A4 1.79283 0.00001 -0.00001 0.00002 0.00001 1.79284 A5 1.90880 -0.00001 0.00000 -0.00002 -0.00002 1.90878 A6 2.11787 -0.00000 -0.00001 -0.00001 -0.00002 2.11785 A7 2.25648 0.00001 0.00001 0.00003 0.00004 2.25652 A8 1.96709 0.00001 0.00000 0.00002 0.00002 1.96711 A9 2.00257 -0.00001 0.00001 -0.00001 -0.00000 2.00256 A10 2.15456 0.00000 0.00000 0.00001 0.00001 2.15457 A11 2.12603 0.00000 -0.00001 0.00000 -0.00000 2.12603 A12 1.92472 0.00000 0.00000 0.00001 0.00001 1.92474 A13 2.21312 0.00000 -0.00000 0.00002 0.00002 2.21314 A14 2.14533 -0.00001 -0.00000 -0.00003 -0.00003 2.14530 A15 1.96530 0.00000 -0.00000 0.00001 0.00000 1.96531 A16 1.87971 -0.00000 0.00000 -0.00002 -0.00002 1.87969 A17 1.89911 0.00000 0.00001 0.00002 0.00003 1.89915 A18 1.92851 0.00000 0.00001 0.00001 0.00002 1.92853 A19 1.88102 -0.00000 -0.00001 0.00000 -0.00001 1.88101 A20 1.90967 -0.00000 -0.00000 -0.00002 -0.00002 1.90965 A21 1.82742 -0.00000 -0.00000 -0.00000 -0.00000 1.82742 A22 1.96157 0.00000 0.00001 -0.00001 0.00000 1.96157 A23 1.94587 -0.00000 0.00001 -0.00001 -0.00000 1.94586 A24 1.95276 0.00000 0.00001 0.00002 0.00003 1.95279 A25 1.91149 0.00000 0.00002 0.00003 0.00005 1.91154 A26 1.86579 -0.00000 -0.00005 -0.00003 -0.00007 1.86572 A27 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09675 A28 2.14468 0.00001 -0.00000 0.00002 0.00002 2.14470 A29 2.04131 -0.00001 0.00000 -0.00002 -0.00002 2.04129 A30 2.06763 0.00001 0.00000 0.00002 0.00002 2.06765 A31 2.14622 -0.00001 -0.00000 -0.00004 -0.00004 2.14618 A32 2.06843 0.00000 0.00000 0.00002 0.00002 2.06845 A33 2.05415 -0.00000 -0.00000 -0.00000 -0.00000 2.05415 A34 2.08407 0.00001 0.00000 0.00001 0.00001 2.08408 A35 2.14454 -0.00001 -0.00000 -0.00001 -0.00001 2.14453 A36 2.08428 -0.00000 -0.00001 -0.00001 -0.00001 2.08426 A37 2.06353 -0.00000 0.00000 -0.00001 -0.00001 2.06352 A38 2.13488 0.00001 0.00000 0.00002 0.00002 2.13490 A39 2.03762 0.00000 0.00001 0.00001 0.00002 2.03764 A40 2.02890 -0.00000 0.00000 -0.00000 0.00000 2.02890 A41 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 A42 2.18923 0.00000 -0.00000 0.00001 0.00000 2.18923 A43 2.23809 0.00000 -0.00000 0.00001 0.00001 2.23810 A44 2.03727 -0.00001 -0.00001 -0.00003 -0.00003 2.03724 A45 2.00781 0.00000 0.00001 0.00002 0.00002 2.00784 A46 1.95939 -0.00001 -0.00000 -0.00002 -0.00003 1.95936 A47 2.19532 0.00000 -0.00000 -0.00000 -0.00000 2.19532 A48 2.12738 0.00001 0.00000 0.00002 0.00003 2.12740 A49 1.95902 0.00000 -0.00000 0.00000 0.00000 1.95902 A50 2.09657 -0.00000 0.00000 0.00000 0.00000 2.09658 A51 2.22757 -0.00000 -0.00000 -0.00001 -0.00001 2.22757 A52 1.98822 -0.00000 0.00000 -0.00001 -0.00000 1.98822 A53 2.11305 0.00000 0.00000 0.00001 0.00002 2.11307 A54 2.18187 -0.00000 -0.00001 -0.00001 -0.00001 2.18185 A55 2.11839 0.00000 0.00001 0.00001 0.00001 2.11840 A56 2.08532 -0.00000 -0.00000 -0.00001 -0.00001 2.08531 A57 2.07948 0.00000 -0.00000 0.00000 -0.00000 2.07947 A58 2.10552 -0.00000 0.00000 -0.00000 0.00000 2.10552 A59 2.11101 0.00000 0.00000 0.00001 0.00001 2.11102 A60 2.06663 -0.00000 -0.00000 -0.00001 -0.00001 2.06662 A61 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A62 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09724 A63 2.09606 0.00000 0.00000 0.00000 0.00000 2.09607 A64 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A65 2.09340 -0.00000 -0.00000 -0.00001 -0.00001 2.09340 A66 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A67 2.08997 -0.00000 0.00000 -0.00000 -0.00000 2.08997 A68 2.09478 0.00000 0.00000 0.00001 0.00001 2.09478 A69 2.09844 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A70 2.10567 0.00000 0.00000 0.00000 0.00001 2.10568 A71 2.08495 0.00000 -0.00000 -0.00000 -0.00000 2.08495 A72 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A73 3.14227 0.00000 -0.00000 0.00000 0.00000 3.14227 A74 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D1 -0.00801 -0.00000 0.00003 -0.00004 -0.00001 -0.00802 D2 3.08370 -0.00000 0.00000 -0.00005 -0.00005 3.08365 D3 0.00275 0.00000 -0.00003 0.00004 0.00000 0.00275 D4 3.13845 0.00000 0.00001 0.00003 0.00004 3.13849 D5 -2.81122 -0.00000 -0.00011 -0.00024 -0.00035 -2.81157 D6 -0.68784 -0.00000 -0.00010 -0.00022 -0.00031 -0.68816 D7 1.40670 -0.00000 -0.00014 -0.00026 -0.00041 1.40629 D8 0.00199 0.00001 -0.00009 0.00022 0.00012 0.00211 D9 3.13605 -0.00000 0.00002 -0.00000 0.00002 3.13607 D10 -0.00224 -0.00000 0.00002 -0.00012 -0.00010 -0.00234 D11 -3.14069 -0.00000 0.00004 -0.00006 -0.00002 -3.14072 D12 -0.00056 0.00000 -0.00010 0.00012 0.00003 -0.00053 D13 -3.13418 0.00000 -0.00008 0.00006 -0.00002 -3.13420 D14 -0.00091 -0.00001 0.00012 -0.00021 -0.00009 -0.00100 D15 -3.13510 0.00000 0.00000 0.00000 0.00001 -3.13510 D16 0.00186 0.00000 0.00005 0.00000 0.00005 0.00191 D17 3.14046 -0.00000 0.00004 -0.00006 -0.00002 3.14044 D18 3.13466 0.00000 0.00003 0.00007 0.00010 3.13476 D19 -0.00993 -0.00000 0.00002 0.00001 0.00003 -0.00990 D20 1.75690 0.00000 0.00002 0.00015 0.00017 1.75707 D21 -0.37365 0.00000 0.00001 0.00015 0.00016 -0.37349 D22 -2.44208 0.00000 0.00001 0.00017 0.00018 -2.44190 D23 -1.37498 0.00000 0.00004 0.00007 0.00011 -1.37487 D24 2.77766 -0.00000 0.00003 0.00007 0.00010 2.77776 D25 0.70923 0.00000 0.00003 0.00010 0.00012 0.70935 D26 0.01134 0.00000 -0.00003 0.00004 0.00001 0.01135 D27 -3.08259 0.00000 0.00001 0.00004 0.00005 -3.08254 D28 -0.00939 -0.00000 0.00000 -0.00001 -0.00001 -0.00940 D29 3.14158 -0.00000 0.00002 -0.00001 0.00001 3.14159 D30 1.14334 0.00000 -0.00004 0.00019 0.00014 1.14348 D31 -0.98581 0.00000 -0.00006 0.00018 0.00012 -0.98568 D32 -3.05137 0.00000 -0.00002 0.00019 0.00016 -3.05121 D33 -3.03712 0.00000 -0.00004 0.00017 0.00013 -3.03699 D34 1.11692 -0.00000 -0.00005 0.00016 0.00011 1.11703 D35 -0.94864 0.00000 -0.00002 0.00017 0.00015 -0.94850 D36 -0.95135 -0.00000 -0.00004 0.00015 0.00011 -0.95124 D37 -3.08050 -0.00000 -0.00006 0.00015 0.00009 -3.08041 D38 1.13713 -0.00000 -0.00002 0.00015 0.00013 1.13725 D39 -0.02445 -0.00000 0.00004 0.00002 0.00005 -0.02440 D40 -3.13307 -0.00000 0.00006 0.00002 0.00008 -3.13299 D41 2.02582 0.00000 0.00005 0.00003 0.00007 2.02589 D42 -1.08280 0.00000 0.00007 0.00003 0.00010 -1.08270 D43 -2.16482 0.00000 0.00005 0.00005 0.00011 -2.16471 D44 1.00975 0.00000 0.00008 0.00006 0.00013 1.00988 D45 0.10847 0.00000 -0.00003 0.00009 0.00006 0.10853 D46 -3.03898 0.00000 -0.00000 0.00010 0.00010 -3.03888 D47 -1.90570 0.00000 -0.00005 0.00008 0.00003 -1.90567 D48 1.23004 0.00000 -0.00002 0.00009 0.00008 1.23011 D49 2.25861 -0.00000 -0.00005 0.00006 0.00001 2.25862 D50 -0.88884 0.00000 -0.00001 0.00007 0.00005 -0.88879 D51 -3.12503 -0.00000 0.00003 0.00000 0.00003 -3.12500 D52 -0.03000 0.00000 0.00001 0.00004 0.00005 -0.02995 D53 -0.01451 -0.00000 0.00000 0.00000 0.00001 -0.01450 D54 3.08052 0.00000 -0.00001 0.00003 0.00002 3.08055 D55 0.05130 -0.00000 -0.00002 -0.00007 -0.00009 0.05121 D56 -3.12729 0.00000 -0.00005 0.00001 -0.00004 -3.12733 D57 -3.05830 -0.00000 0.00001 -0.00007 -0.00006 -3.05836 D58 0.04630 0.00000 -0.00003 0.00001 -0.00001 0.04628 D59 3.13681 0.00000 0.00002 0.00003 0.00005 3.13686 D60 -0.03631 -0.00000 0.00001 -0.00002 -0.00001 -0.03632 D61 0.03967 -0.00000 0.00003 -0.00000 0.00003 0.03970 D62 -3.13345 -0.00000 0.00002 -0.00005 -0.00003 -3.13348 D63 -3.11492 -0.00000 -0.00001 -0.00002 -0.00004 -3.11496 D64 0.05986 -0.00000 -0.00002 -0.00003 -0.00005 0.05981 D65 0.05872 0.00000 -0.00000 0.00003 0.00002 0.05874 D66 -3.04969 0.00000 -0.00001 0.00002 0.00001 -3.04968 D67 -0.02745 -0.00000 -0.00002 -0.00001 -0.00003 -0.02748 D68 3.07954 -0.00000 -0.00001 -0.00001 -0.00002 3.07952 D69 3.07906 0.00000 -0.00000 0.00008 0.00008 3.07914 D70 -0.02485 -0.00000 0.00003 -0.00001 0.00003 -0.02482 D71 0.05698 0.00000 0.00009 0.00003 0.00012 0.05710 D72 -3.13898 0.00000 0.00005 0.00002 0.00007 -3.13891 D73 -3.07884 -0.00000 0.00006 0.00002 0.00008 -3.07876 D74 0.00838 -0.00000 0.00002 0.00001 0.00003 0.00841 D75 0.00309 -0.00000 0.00003 -0.00003 0.00000 0.00309 D76 3.13487 -0.00000 0.00001 -0.00003 -0.00002 3.13485 D77 -3.13207 -0.00000 -0.00002 -0.00002 -0.00004 -3.13211 D78 -0.00029 -0.00000 -0.00004 -0.00002 -0.00006 -0.00035 D79 -3.03867 -0.00000 -0.00013 -0.00004 -0.00018 -3.03885 D80 0.10137 -0.00000 -0.00013 -0.00004 -0.00017 0.10120 D81 0.11339 -0.00000 -0.00012 -0.00004 -0.00016 0.11324 D82 -3.02975 -0.00000 -0.00011 -0.00004 -0.00015 -3.02990 D83 3.14136 -0.00000 0.00001 0.00000 0.00001 3.14137 D84 0.00701 -0.00000 0.00001 -0.00000 0.00001 0.00701 D85 0.00131 0.00000 0.00000 0.00000 0.00001 0.00132 D86 -3.13304 -0.00000 -0.00000 -0.00000 -0.00000 -3.13304 D87 3.14056 0.00000 -0.00001 -0.00000 -0.00001 3.14055 D88 0.00168 0.00000 -0.00001 0.00000 -0.00001 0.00167 D89 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D90 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D91 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D92 -3.13934 -0.00000 -0.00001 -0.00000 -0.00001 -3.13935 D93 3.13503 0.00000 0.00000 0.00000 0.00000 3.13504 D94 -0.00481 0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D95 -0.00112 0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D98 -0.00275 0.00000 -0.00000 0.00000 0.00000 -0.00274 D99 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00010 D100 3.14124 0.00000 0.00001 0.00000 0.00001 3.14125 D101 3.14137 -0.00000 0.00001 -0.00000 0.00000 3.14138 D102 -0.00047 0.00000 0.00001 -0.00000 0.00001 -0.00047 D103 0.00195 0.00000 -0.00000 -0.00000 -0.00000 0.00194 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D105 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D106 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-8.392730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6788 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3701 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3998 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4186 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3227 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3625 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3499 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3487 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3313 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5629 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5644 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4885 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3974 -DE/DX = 0.0 ! ! R25 R(16,17) 1.385 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3911 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3952 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3685 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3746 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4176 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4739 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.402 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4037 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8655 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3086 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8949 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7215 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3662 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3451 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2868 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7057 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7387 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4471 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8127 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2785 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8027 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9186 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6036 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6993 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8113 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4956 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7745 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4162 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7036 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3895 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4899 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8848 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.52 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9021 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1355 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8809 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9582 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4665 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9694 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.512 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6942 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4082 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8732 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4203 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2315 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3196 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.7473 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.2473 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2867 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.4334 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2331 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.727 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0391 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2647 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7826 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8896 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2437 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1247 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6306 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.9169 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0689 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0119 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3747 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.48 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1453 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6372 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9521 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4095 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7411 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1633 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0955 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0837 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.943 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9733 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7464 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0219 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2317 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6461 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.459 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8947 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.039 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.997 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4589 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6829 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1573 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8197 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.0708 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.4105 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.5977 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1141 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6824 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1282 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9485 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0319 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5752 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.052 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6282 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1065 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9351 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6025 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5689 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6628 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.4087 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9208 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7805 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.148 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.6359 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6499 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6194 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5383 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9992 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5085 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4826 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8307 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.0142 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9947 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3534 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.5084 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4995 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1525 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.401 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5115 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0707 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0399 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.035 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8545 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2149 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.1205 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.1886 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.476 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.4087 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.9267 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0512 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7188 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8313 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5011 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9391 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1807 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.2277 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.6526 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.726 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0803 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2728 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5335 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4716 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4296 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.3643 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.7344 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.573 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.4448 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4173 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4237 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.265 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.8505 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.4044 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4801 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1769 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6148 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4543 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0164 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1029 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.8081 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4969 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.592 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9867 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4014 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0753 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5099 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9409 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0962 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.146 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9908 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0285 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8712 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6241 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2756 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.064 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.943 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8357 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1573 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.0058 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9798 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9873 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0271 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1115 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9556 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.874 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.03 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109091 5.351116 7.709541 2 9 0 -0.405415 7.460230 1.405387 3 9 0 2.910366 10.178272 4.788674 4 8 0 2.653699 5.926638 5.019693 5 1 0 1.721040 5.725983 4.870620 6 7 0 5.327335 6.028334 1.710231 7 7 0 4.962789 8.101245 2.535091 8 7 0 4.769809 7.161894 3.502925 9 7 0 1.850053 7.738328 8.744224 10 7 0 -0.000788 9.113886 16.003578 11 6 0 5.293287 7.372679 1.484495 12 6 0 4.991756 5.934687 2.986249 13 6 0 4.375931 7.534460 4.847987 14 6 0 2.848029 7.329284 5.105070 15 6 0 1.972498 8.115992 4.074533 16 6 0 1.142143 7.423654 3.183901 17 6 0 0.397000 8.153711 2.272848 18 6 0 0.405657 9.544153 2.232137 19 6 0 1.246455 10.249772 3.093357 20 6 0 1.999709 9.508689 3.962890 21 6 0 2.496962 7.847231 6.455722 22 6 0 2.148695 7.132245 7.576953 23 6 0 1.706022 5.514125 9.331085 24 6 0 1.609015 6.872164 9.726047 25 6 0 1.263937 7.335945 11.081822 26 6 0 1.128469 6.435716 12.149367 27 6 0 0.803428 6.889093 13.419557 28 6 0 0.607570 8.259732 13.639819 29 6 0 0.741396 9.169047 12.578894 30 6 0 1.067734 8.706644 11.314128 31 6 0 0.271227 8.731615 14.946971 32 1 0 5.522814 7.821723 0.530043 33 1 0 4.900906 5.029976 3.565418 34 1 0 1.088351 6.344212 3.147636 35 1 0 -0.273499 10.042995 1.544392 36 1 0 2.519794 8.922590 6.586324 37 1 0 1.547929 4.637340 9.940929 38 1 0 1.280888 5.374188 12.004980 39 1 0 0.702908 6.188145 14.237934 40 1 0 0.589635 10.227038 12.750009 41 1 0 1.170753 9.405121 10.494753 42 1 0 4.650023 8.574461 4.996050 43 1 0 4.919600 6.911651 5.558737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.107282 0.000000 3 F 5.698679 5.461573 0.000000 4 O 2.804123 4.977278 4.265635 0.000000 5 H 2.889737 4.420097 4.609131 0.965577 0.000000 6 N 6.841596 5.916730 5.704431 4.255726 4.804668 7 N 6.517801 5.523110 3.688511 4.029151 4.648171 8 N 5.296598 5.592103 3.769511 2.881729 3.636952 9 N 2.614661 7.682643 4.766966 4.219028 4.367034 10 N 9.348855 14.697125 11.635369 11.740979 11.763730 11 C 7.278531 5.699924 4.946439 4.642853 5.190221 12 C 5.564153 5.827166 5.058551 3.098624 3.780476 13 C 4.253709 5.892222 3.023432 2.362342 3.212405 14 C 3.352976 4.928458 2.867180 1.418616 1.973739 15 C 4.569078 3.634396 2.375414 2.480047 2.531625 16 C 5.070682 2.357835 3.645522 2.809980 2.462159 17 C 6.351647 1.370137 4.092094 4.194961 3.794122 18 C 7.105293 2.384132 3.634770 5.090243 4.823924 19 C 6.786024 3.655059 2.376513 4.937671 4.883499 20 C 5.597747 4.064680 1.399842 3.791521 3.900063 21 C 2.820123 5.837760 2.895463 2.403211 2.759401 22 C 1.786496 6.687248 4.199158 2.871950 3.079725 23 C 1.678821 8.429838 6.621043 4.433549 4.465519 24 C 2.574871 8.581208 6.082887 4.912754 4.990136 25 C 4.003263 9.820161 7.098821 6.377068 6.432725 26 C 4.674402 10.901171 8.447585 7.308744 7.337236 27 C 6.055940 12.088332 9.473649 8.654914 8.676356 28 C 6.773685 12.302303 9.344861 9.161689 9.195572 29 C 6.337017 11.361447 8.149263 8.444622 8.498934 30 C 5.033591 10.094893 6.938483 7.061419 7.129513 31 C 8.196702 13.617957 10.594757 10.587489 10.614549 32 H 8.324818 6.003400 5.523961 5.655098 6.138911 33 H 5.007106 6.223256 5.653632 2.822916 3.507068 34 H 4.779030 2.551914 4.551127 2.475738 1.936795 35 H 8.105524 2.589864 4.547600 6.131118 5.803324 36 H 3.766394 6.126781 2.227292 3.383489 3.714828 37 H 2.409040 9.199986 7.687906 5.206110 5.188752 38 H 4.374614 10.933734 8.820969 7.140311 7.156576 39 H 6.730371 12.942984 10.492021 9.426025 9.433810 40 H 7.175631 11.719462 8.292830 9.083589 9.144635 41 H 5.007279 9.427803 6.015260 6.653966 6.743126 42 H 4.920297 6.300145 2.375209 3.316148 4.087603 43 H 3.867840 6.775473 3.911628 2.528858 3.479957 6 7 8 9 10 6 N 0.000000 7 N 2.260586 0.000000 8 N 2.193067 1.362470 0.000000 9 N 8.030730 6.955153 6.027310 0.000000 10 N 15.563075 14.389673 13.521657 7.616823 0.000000 11 C 1.363591 1.320526 2.095834 8.043210 15.551939 12 C 1.322726 2.213223 1.349908 6.802771 14.299779 13 C 3.608199 2.452577 1.450220 4.647825 12.087078 14 C 4.400495 3.416566 2.507613 3.795618 11.405176 15 C 4.604690 3.363322 3.010314 4.686538 12.132262 16 C 4.651285 3.934134 3.651062 5.614031 12.981036 17 C 5.398331 4.573614 4.649543 6.645495 13.770008 18 C 6.070938 4.789699 5.131850 6.910467 13.784154 19 C 6.032177 4.328853 4.702846 6.213210 13.019972 20 C 5.316055 3.577617 3.659572 5.100758 12.212127 21 C 5.817137 4.638552 3.788737 2.380671 9.950112 22 C 6.763195 5.854781 4.844463 1.348719 8.919371 23 C 8.453149 7.967763 6.787443 2.304828 7.771335 24 C 8.876444 8.029214 6.985829 1.331283 6.857418 25 C 10.297949 9.344185 8.352312 2.443319 5.383706 26 C 11.259307 10.483811 9.409976 3.716515 4.827293 27 C 12.582326 11.714998 10.683922 4.865733 3.503375 28 C 13.021919 11.929293 11.012997 5.077645 2.585931 29 C 12.207487 10.947069 10.130646 4.240374 3.504618 30 C 10.842158 9.623381 8.781032 2.855533 4.826854 31 C 14.425091 13.283933 12.396268 6.477143 1.156089 32 H 2.155761 2.100472 3.136945 8.998272 16.480600 33 H 2.149483 3.240077 2.136859 6.592640 13.979011 34 H 4.487192 4.298097 3.787871 5.817693 13.195930 35 H 6.893066 5.671912 6.129563 7.852295 14.491573 36 H 6.327345 4.801595 4.203566 2.550992 9.750621 37 H 9.163142 8.860381 7.629010 3.337591 7.693744 38 H 11.080771 10.520077 9.362340 4.067633 5.622884 39 H 13.354932 12.600122 11.520777 5.822359 3.488932 40 H 12.726021 11.313179 10.600827 4.881459 3.489043 41 H 10.288231 8.912679 8.177465 2.510777 5.639546 42 H 4.211665 2.525485 2.058912 4.752658 11.961885 43 H 3.969571 3.249528 2.076397 4.500315 11.753925 11 12 13 14 15 11 C 0.000000 12 C 2.100953 0.000000 13 C 3.490100 2.530728 0.000000 14 C 4.369180 3.321125 1.562905 0.000000 15 C 4.276500 3.880512 2.590927 1.564439 0.000000 16 C 4.485819 4.132264 3.638522 2.570961 1.400730 17 C 5.020472 5.152164 4.779823 3.835192 2.393675 18 C 5.400296 5.884661 5.161842 4.373164 2.808746 19 C 5.219478 5.714780 4.499474 3.891179 2.458224 20 C 4.642481 4.762317 3.213629 2.602696 1.397430 21 C 5.723437 4.681780 2.492622 1.488549 2.453030 22 C 6.860344 5.530977 3.545365 2.576451 3.642218 23 C 8.825625 7.157504 5.595385 4.739007 5.871291 24 C 9.041435 7.599124 5.647117 4.805991 5.798176 25 C 10.408924 9.022110 6.970266 6.183119 7.086087 26 C 11.487520 9.956845 8.066188 7.305989 8.290878 27 C 12.760814 11.283036 9.308656 8.573497 9.497446 28 C 13.057362 11.752680 9.592855 8.872842 9.663249 29 C 12.125689 10.979321 8.697622 7.980017 8.657291 30 C 10.782229 9.614327 7.357253 6.604467 7.319782 31 C 14.432812 13.159220 10.966825 10.269833 11.021943 32 H 1.079492 3.142591 4.476886 5.322391 5.025411 33 H 3.157920 1.078051 2.862346 3.445526 4.284655 34 H 4.637377 3.928145 3.887939 2.810406 2.186334 35 H 6.174406 6.832281 6.230866 5.457709 3.893515 36 H 6.010254 5.291380 2.897234 2.200108 2.694296 37 H 9.644743 7.868331 6.506071 5.685276 6.833439 38 H 11.435642 9.768429 8.091267 7.340783 8.419489 39 H 13.606062 12.044039 10.172255 9.450553 10.422245 40 H 12.537285 11.538369 9.166677 8.481887 9.035082 41 H 10.114883 9.111620 6.757107 6.014236 6.597263 42 H 3.766841 3.335340 1.085657 2.193065 2.868541 43 H 4.117236 2.752701 1.090244 2.161397 3.512650 16 17 18 19 20 16 C 0.000000 17 C 1.385005 0.000000 18 C 2.438193 1.391065 0.000000 19 C 2.829492 2.405885 1.395184 0.000000 20 C 2.385291 2.694602 2.353245 1.368460 0.000000 21 C 3.566477 4.690437 5.009168 4.317577 3.036761 22 C 4.516301 5.678499 6.117396 5.534948 4.327949 23 C 6.461588 7.648507 8.266023 7.845177 6.697784 24 C 6.581928 7.659081 8.046507 7.451997 6.349637 25 C 7.899346 8.889226 9.161317 8.503309 7.479396 26 C 9.019744 10.051476 10.418075 9.827119 8.787527 27 C 10.255200 11.225575 11.505039 10.868341 9.885440 28 C 10.502905 11.369415 11.481537 10.751572 9.856009 29 C 9.564145 10.361664 10.358996 9.560254 8.714025 30 C 8.231172 9.082971 9.144525 8.366258 7.453360 31 C 11.867564 12.687915 12.741479 11.990165 11.146369 32 H 5.137286 5.424165 5.661200 5.545562 5.200246 33 H 4.472532 5.631485 6.508663 6.389376 5.351056 34 H 1.081390 2.125443 3.397621 3.909136 3.392511 35 H 3.398968 2.132982 1.087699 2.179979 3.361858 36 H 3.964998 4.868624 4.880047 3.947610 2.737957 37 H 7.320221 8.514045 9.209076 8.858867 7.724708 38 H 9.057096 10.159792 10.661289 10.158225 9.071164 39 H 11.131534 12.129316 12.469575 11.874084 10.875856 40 H 9.983719 10.682073 10.541622 9.678990 8.928482 41 H 7.574667 8.352510 8.299127 7.449820 6.585069 42 H 4.112598 5.067649 5.156953 4.243959 2.994055 43 H 4.491232 5.726577 6.194515 5.541944 4.221030 21 22 23 24 25 21 C 0.000000 22 C 1.374647 0.000000 23 C 3.786381 2.427190 0.000000 24 C 3.526221 2.231031 1.417631 0.000000 25 C 4.814828 3.620551 2.565063 1.473871 0.000000 26 C 6.023516 4.736347 3.020863 2.508763 1.403003 27 C 7.230566 6.000406 4.406905 3.780379 2.424201 28 C 7.439839 6.356464 5.225911 4.271516 2.797776 29 C 6.505570 5.581081 4.983696 3.763930 2.423744 30 C 5.136672 4.196866 3.812093 2.486021 1.404021 31 C 8.822548 7.771746 6.629409 5.701340 4.227617 32 H 6.653579 7.843406 9.866674 10.039222 11.389208 33 H 4.697843 5.299681 6.609432 7.223818 8.662642 34 H 3.897009 4.622140 6.269418 6.620070 7.997854 35 H 6.051280 7.122590 9.222893 8.974269 10.032666 36 H 1.083502 2.079519 4.451244 3.858967 4.929921 37 H 4.832260 3.489105 1.079655 2.245962 2.943596 38 H 6.195889 4.842651 2.711095 2.746841 2.168179 39 H 8.156839 6.881155 5.053485 4.652530 3.404886 40 H 6.994242 6.226469 5.928483 4.630190 3.405282 41 H 4.527651 3.825688 4.096400 2.683068 2.152864 42 H 2.700959 3.872685 6.068387 5.875237 7.073621 43 H 2.747557 3.435080 5.148861 5.322406 6.636894 26 27 28 29 30 26 C 0.000000 27 C 1.387294 0.000000 28 C 2.412430 1.401972 0.000000 29 C 2.793818 2.430793 1.403683 0.000000 30 C 2.420418 2.793953 2.412533 1.385621 0.000000 31 C 3.719221 2.451759 1.429842 2.453609 3.719220 32 H 12.499600 13.757979 14.007773 13.032730 11.701596 33 H 9.481116 10.832806 11.417426 10.755286 9.394339 34 H 9.002286 10.290308 10.676436 9.851330 8.501360 35 H 11.289087 12.333953 12.257881 11.115486 9.951507 36 H 6.250422 7.333082 7.338104 6.255744 4.950479 37 H 2.878767 4.210169 5.261918 5.305255 4.321516 38 H 1.082091 2.126954 3.384143 3.875744 3.409981 39 H 2.145811 1.082208 2.158310 3.411697 3.876155 40 H 3.876240 3.411140 2.159254 1.082431 2.145211 41 H 3.399545 3.875539 3.394191 2.140963 1.081601 42 H 8.255030 9.412344 9.547524 8.551632 7.264185 43 H 7.618109 8.873323 9.258229 8.475602 7.154258 31 32 33 34 35 31 C 0.000000 32 H 15.370586 0.000000 33 H 12.832607 4.170627 0.000000 34 H 12.066139 5.357172 4.054298 0.000000 35 H 13.477595 6.289690 7.482605 4.255117 0.000000 36 H 8.659847 6.848984 5.472478 4.530082 5.871871 37 H 6.591928 10.700692 7.214136 7.019506 10.150889 38 H 4.576794 12.476320 9.189625 8.912382 11.560180 39 H 2.675504 14.622119 11.526801 11.098092 13.301851 40 H 2.676625 13.395872 11.399703 10.369698 11.240317 41 H 4.591842 10.988314 9.003978 7.959654 9.088548 42 H 10.872874 4.612332 3.830539 4.590877 6.189637 43 H 10.632901 5.145859 2.741235 4.562221 7.272452 36 37 38 39 40 36 H 0.000000 37 H 5.528225 0.000000 38 H 6.594534 2.207841 0.000000 39 H 8.326188 4.645784 2.445950 0.000000 40 H 6.589242 6.328822 4.958130 4.305742 0.000000 41 H 4.162759 4.814636 4.305966 4.957744 2.469701 42 H 2.681052 7.041004 8.409394 10.328923 8.907392 43 H 3.295282 5.978651 7.560295 9.676384 9.025230 41 42 43 41 H 0.000000 42 H 6.559805 0.000000 43 H 6.680980 1.776014 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3067813 0.0580195 0.0547827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94244 -24.69358 -24.68199 -19.17070 -14.41786 Alpha occ. eigenvalues -- -14.36769 -14.35400 -14.33531 -14.32236 -10.29901 Alpha occ. eigenvalues -- -10.28702 -10.27124 -10.27043 -10.26303 -10.25874 Alpha occ. eigenvalues -- -10.25294 -10.25215 -10.24683 -10.24060 -10.23526 Alpha occ. eigenvalues -- -10.23220 -10.22921 -10.21876 -10.21528 -10.21457 Alpha occ. eigenvalues -- -10.21230 -10.20790 -10.19506 -10.18324 -10.15156 Alpha occ. eigenvalues -- -8.02737 -5.98954 -5.98581 -5.98470 -1.22807 Alpha occ. eigenvalues -- -1.21182 -1.09883 -1.08228 -1.02161 -0.93718 Alpha occ. eigenvalues -- -0.92520 -0.90239 -0.88009 -0.86423 -0.86074 Alpha occ. eigenvalues -- -0.85365 -0.82165 -0.78931 -0.78720 -0.75890 Alpha occ. eigenvalues -- -0.74828 -0.73561 -0.68746 -0.67833 -0.64883 Alpha occ. eigenvalues -- -0.64654 -0.63100 -0.62105 -0.61877 -0.60884 Alpha occ. eigenvalues -- -0.59769 -0.58261 -0.56665 -0.56150 -0.54528 Alpha occ. eigenvalues -- -0.53544 -0.52902 -0.51914 -0.50990 -0.50584 Alpha occ. eigenvalues -- -0.49577 -0.48505 -0.47640 -0.47420 -0.47078 Alpha occ. eigenvalues -- -0.46989 -0.45815 -0.45610 -0.45046 -0.44670 Alpha occ. eigenvalues -- -0.44181 -0.43820 -0.43319 -0.42613 -0.42520 Alpha occ. eigenvalues -- -0.42118 -0.40622 -0.39822 -0.39258 -0.39016 Alpha occ. eigenvalues -- -0.38785 -0.38094 -0.37239 -0.36111 -0.35934 Alpha occ. eigenvalues -- -0.35058 -0.34303 -0.33905 -0.33188 -0.32877 Alpha occ. eigenvalues -- -0.30969 -0.30141 -0.29232 -0.28666 -0.27475 Alpha occ. eigenvalues -- -0.26513 -0.24728 -0.20374 Alpha virt. eigenvalues -- -0.17265 -0.09375 -0.04744 -0.03663 -0.02296 Alpha virt. eigenvalues -- -0.02087 -0.01798 -0.01219 -0.00603 -0.00436 Alpha virt. eigenvalues -- 0.00313 0.00513 0.00731 0.00883 0.01160 Alpha virt. eigenvalues -- 0.01333 0.01989 0.02181 0.02611 0.02895 Alpha virt. eigenvalues -- 0.03124 0.03446 0.03855 0.04028 0.04557 Alpha virt. eigenvalues -- 0.04714 0.04997 0.05265 0.05795 0.05939 Alpha virt. eigenvalues -- 0.06234 0.06401 0.06698 0.07060 0.07360 Alpha virt. eigenvalues -- 0.07591 0.07813 0.08143 0.08406 0.08532 Alpha virt. eigenvalues -- 0.08827 0.09372 0.09819 0.09849 0.10088 Alpha virt. eigenvalues -- 0.10456 0.10557 0.10644 0.10849 0.11338 Alpha virt. eigenvalues -- 0.11477 0.11682 0.12131 0.12249 0.12429 Alpha virt. eigenvalues -- 0.12580 0.12725 0.12903 0.13013 0.13080 Alpha virt. eigenvalues -- 0.13267 0.13520 0.13612 0.13839 0.13992 Alpha virt. eigenvalues -- 0.14151 0.14369 0.14541 0.14817 0.14885 Alpha virt. eigenvalues -- 0.15391 0.15628 0.15780 0.16034 0.16099 Alpha virt. eigenvalues -- 0.16511 0.16722 0.16921 0.17382 0.17530 Alpha virt. eigenvalues -- 0.17904 0.18234 0.18432 0.18522 0.18735 Alpha virt. eigenvalues -- 0.18809 0.19005 0.19290 0.19595 0.19795 Alpha virt. eigenvalues -- 0.19984 0.20306 0.20540 0.20665 0.21005 Alpha virt. eigenvalues -- 0.21162 0.21629 0.21851 0.22223 0.22451 Alpha virt. eigenvalues -- 0.22678 0.22709 0.22924 0.23302 0.23368 Alpha virt. eigenvalues -- 0.23740 0.23902 0.24024 0.24214 0.24427 Alpha virt. eigenvalues -- 0.24854 0.25010 0.25223 0.25700 0.25743 Alpha virt. eigenvalues -- 0.25877 0.26118 0.26376 0.26558 0.26860 Alpha virt. eigenvalues -- 0.27090 0.27304 0.27521 0.27954 0.28242 Alpha virt. eigenvalues -- 0.28460 0.28675 0.28868 0.29118 0.29350 Alpha virt. eigenvalues -- 0.29955 0.30018 0.30292 0.30434 0.30719 Alpha virt. eigenvalues -- 0.30987 0.31122 0.31327 0.31676 0.32112 Alpha virt. eigenvalues -- 0.32411 0.32744 0.33251 0.33377 0.33846 Alpha virt. eigenvalues -- 0.34171 0.34558 0.34709 0.34976 0.35219 Alpha virt. eigenvalues -- 0.35738 0.36066 0.36128 0.36673 0.36885 Alpha virt. eigenvalues -- 0.37141 0.37325 0.37919 0.38440 0.38873 Alpha virt. eigenvalues -- 0.38993 0.39775 0.40179 0.40488 0.40877 Alpha virt. eigenvalues -- 0.41496 0.41822 0.42144 0.42758 0.43180 Alpha virt. eigenvalues -- 0.43476 0.43778 0.44164 0.44438 0.45314 Alpha virt. eigenvalues -- 0.45571 0.45862 0.46788 0.47202 0.47822 Alpha virt. eigenvalues -- 0.48618 0.49012 0.49901 0.50489 0.51030 Alpha virt. eigenvalues -- 0.52192 0.52468 0.53005 0.53499 0.54264 Alpha virt. eigenvalues -- 0.54440 0.55261 0.56054 0.56513 0.57109 Alpha virt. eigenvalues -- 0.57173 0.57392 0.58722 0.59109 0.59548 Alpha virt. eigenvalues -- 0.59782 0.60189 0.60351 0.60691 0.61394 Alpha virt. eigenvalues -- 0.61617 0.62157 0.62389 0.62811 0.62892 Alpha virt. eigenvalues -- 0.63244 0.63684 0.64164 0.64410 0.64570 Alpha virt. eigenvalues -- 0.65160 0.65918 0.66380 0.66698 0.67399 Alpha virt. eigenvalues -- 0.67634 0.68030 0.68561 0.68802 0.69331 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 2.33968 2.34851 2.37753 2.38810 2.38973 Alpha virt. eigenvalues -- 2.40883 2.41823 2.42322 2.43281 2.43980 Alpha virt. eigenvalues -- 2.45137 2.45764 2.47564 2.50476 2.52218 Alpha virt. eigenvalues -- 2.56997 2.58180 2.59094 2.59265 2.59534 Alpha virt. eigenvalues -- 2.60516 2.61005 2.61439 2.62478 2.63258 Alpha virt. eigenvalues -- 2.64568 2.66018 2.66444 2.67014 2.67186 Alpha virt. eigenvalues -- 2.68200 2.69015 2.69352 2.70952 2.71354 Alpha virt. eigenvalues -- 2.71423 2.72373 2.73640 2.73888 2.76040 Alpha virt. eigenvalues -- 2.76349 2.76728 2.78112 2.78388 2.79069 Alpha virt. eigenvalues -- 2.79242 2.79707 2.81025 2.82516 2.82871 Alpha virt. eigenvalues -- 2.83676 2.84927 2.85248 2.86624 2.87343 Alpha virt. eigenvalues -- 2.88482 2.88632 2.89535 2.90736 2.91882 Alpha virt. eigenvalues -- 2.92063 2.93040 2.95102 2.96414 2.96608 Alpha virt. eigenvalues -- 2.97037 2.98827 2.99519 3.01405 3.01775 Alpha virt. eigenvalues -- 3.04293 3.06239 3.06316 3.07028 3.07818 Alpha virt. eigenvalues -- 3.09706 3.10535 3.11529 3.11777 3.12717 Alpha virt. eigenvalues -- 3.13233 3.14887 3.17542 3.19026 3.19129 Alpha virt. eigenvalues -- 3.19636 3.20491 3.24101 3.25758 3.26550 Alpha virt. eigenvalues -- 3.31062 3.33600 3.35821 3.38672 3.41927 Alpha virt. eigenvalues -- 3.42184 3.45474 3.46964 3.50690 3.51425 Alpha virt. eigenvalues -- 3.53654 3.56590 3.56810 3.60756 3.63748 Alpha virt. eigenvalues -- 3.66255 3.66800 3.67084 3.71326 3.74693 Alpha virt. eigenvalues -- 3.78518 3.80301 3.81264 3.82948 3.84497 Alpha virt. eigenvalues -- 3.85661 3.86740 3.89246 3.89967 3.91279 Alpha virt. eigenvalues -- 3.93221 3.94774 3.95387 3.96645 3.96726 Alpha virt. eigenvalues -- 3.98895 3.99920 4.01682 4.04033 4.05187 Alpha virt. eigenvalues -- 4.07801 4.10787 4.12205 4.13278 4.14463 Alpha virt. eigenvalues -- 4.17346 4.19267 4.23420 4.28778 4.42175 Alpha virt. eigenvalues -- 4.46842 4.55162 4.60196 4.63793 4.80080 Alpha virt. eigenvalues -- 4.81558 4.81900 4.84733 4.86581 5.06961 Alpha virt. eigenvalues -- 5.11489 5.19970 5.42960 5.44819 5.69941 Alpha virt. eigenvalues -- 6.34376 6.41511 6.45217 6.52629 6.68501 Alpha virt. eigenvalues -- 6.78031 8.01467 17.24805 17.48351 17.51609 Alpha virt. eigenvalues -- 23.51126 23.57578 23.68811 23.75968 23.79253 Alpha virt. eigenvalues -- 23.86532 23.87296 23.90841 23.92470 23.93230 Alpha virt. eigenvalues -- 23.93354 23.94326 23.97958 24.00301 24.05774 Alpha virt. eigenvalues -- 24.06354 24.08471 24.09274 24.15175 24.16505 Alpha virt. eigenvalues -- 24.44238 35.47023 35.52973 35.62340 35.67653 Alpha virt. eigenvalues -- 35.87620 49.95848 66.80181 66.84579 189.19261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.130776 -0.000242 -0.001160 0.094197 -0.102111 -0.001990 2 F -0.000242 9.199380 0.000458 -0.000116 0.002267 0.000191 3 F -0.001160 0.000458 9.140226 -0.002321 -0.001306 -0.000163 4 O 0.094197 -0.000116 -0.002321 7.922546 0.200909 0.003444 5 H -0.102111 0.002267 -0.001306 0.200909 0.548016 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22 C -1.726216 0.000188 0.101614 -0.462575 0.120628 0.019111 23 C -5.461445 0.000041 0.001221 0.004387 0.025888 -0.000255 24 C 3.741833 -0.000022 -0.007371 -0.086052 0.067330 0.000535 25 C 0.440534 0.000002 -0.000349 -0.000214 0.007630 0.000003 26 C -0.615502 0.000001 0.000032 -0.003290 0.008165 0.000001 27 C -0.316350 0.000000 0.000007 -0.000106 0.000953 -0.000000 28 C -0.041946 0.000000 -0.000003 0.000005 -0.000120 0.000000 29 C 0.124682 -0.000000 -0.000060 0.000548 -0.001914 -0.000001 30 C 0.760342 -0.000003 0.000146 0.004385 -0.008231 -0.000007 31 C -0.022005 0.000000 -0.000000 0.000002 -0.000009 -0.000000 32 H 0.000137 -0.000107 -0.000041 -0.000217 0.000262 -0.070444 33 H 0.002368 -0.000074 -0.000194 -0.002007 -0.000084 -0.051869 34 H 0.019224 -0.026485 0.000116 0.012827 -0.042014 0.002926 35 H -0.000082 -0.005162 0.004313 -0.000548 0.000242 -0.000206 36 H 0.023876 -0.000306 0.017614 0.025240 0.008344 -0.000871 37 H -0.263745 0.000001 -0.000002 -0.000807 -0.002535 0.000003 38 H 0.052412 -0.000000 0.000003 0.000058 0.000477 -0.000000 39 H -0.001543 -0.000000 -0.000000 0.000001 -0.000002 -0.000000 40 H -0.000868 0.000000 0.000002 0.000001 0.000014 -0.000000 41 H 0.008211 -0.000000 -0.000013 0.000040 -0.000158 0.000002 42 H -0.011593 0.000085 -0.026025 0.001436 -0.005010 0.008027 43 H -0.044924 0.000010 0.009234 0.004696 0.005038 -0.000128 7 8 9 10 11 12 1 S 0.008818 0.048699 0.190890 0.000026 -0.000933 0.014860 2 F 0.000313 -0.000501 -0.000001 -0.000000 -0.001034 -0.001295 3 F -0.007760 0.000905 -0.002616 0.000000 -0.000153 0.000009 4 O 0.014999 0.070292 0.001098 -0.000000 -0.004362 -0.003290 5 H -0.010445 -0.046198 -0.004313 0.000000 0.000779 0.003314 6 N -0.031370 -0.003015 -0.000103 -0.000000 0.271896 0.355278 7 N 6.996640 0.122386 0.001384 0.000000 0.186905 0.001626 8 N 0.122386 8.008667 0.003400 0.000000 -0.217659 0.306372 9 N 0.001384 0.003400 7.069133 -0.000000 0.000282 0.003204 10 N 0.000000 0.000000 -0.000000 6.974550 -0.000000 -0.000000 11 C 0.186905 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-0.205219 1.490803 11.750814 0.208587 0.394227 1.100699 22 C -0.049375 1.349188 0.208587 24.977155 1.307529 -7.973978 23 C -0.024791 -0.060370 0.394227 1.307529 18.927238 -6.917027 24 C -0.078857 -0.023641 1.100699 -7.973978 -6.917027 18.168153 25 C -0.012206 0.023744 -0.005806 -0.414628 -1.043307 1.013920 26 C -0.003689 -0.002736 0.289470 -2.035277 1.082887 -0.385742 27 C 0.000064 -0.001449 0.027304 0.657008 -0.436733 0.084757 28 C 0.000078 0.002289 -0.027499 -0.106938 -0.223409 -0.816175 29 C 0.004459 -0.010479 0.090602 -0.299444 0.252411 0.120493 30 C 0.013580 0.027061 -0.421785 0.123517 -2.580638 0.156744 31 C -0.000007 -0.000009 -0.003729 0.051494 -0.018350 0.356049 32 H 0.004517 -0.003465 0.001107 0.000743 0.000034 0.000035 33 H -0.003087 0.010460 0.011105 -0.000892 -0.002781 0.001548 34 H 0.058641 0.105969 0.062410 0.041368 0.001823 -0.009475 35 H -0.226957 0.192703 -0.003382 -0.003454 0.000082 -0.000156 36 H 0.130781 0.180091 0.247641 0.100005 -0.030039 -0.092074 37 H 0.000547 0.000998 0.004344 0.190241 0.660074 -0.271772 38 H -0.000181 -0.000077 0.005161 -0.096219 -0.078244 0.005780 39 H 0.000007 -0.000003 -0.000222 0.009093 0.016968 0.006237 40 H -0.000130 -0.000318 0.002201 0.003812 0.005627 0.002945 41 H 0.002323 0.004175 -0.003475 -0.022676 0.002673 0.024584 42 H 0.015544 -0.016475 0.170878 0.118690 0.002092 0.020058 43 H -0.025894 -0.093315 -0.109122 -0.066894 0.052036 -0.059642 25 26 27 28 29 30 1 S 0.440534 -0.615502 -0.316350 -0.041946 0.124682 0.760342 2 F 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 3 F -0.000349 0.000032 0.000007 -0.000003 -0.000060 0.000146 4 O -0.000214 -0.003290 -0.000106 0.000005 0.000548 0.004385 5 H 0.007630 0.008165 0.000953 -0.000120 -0.001914 -0.008231 6 N 0.000003 0.000001 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000031 -0.000009 0.000002 0.000000 0.000002 0.000051 8 N -0.001125 -0.000389 0.000014 0.000005 0.000136 0.001487 9 N -0.430054 -0.251695 -0.054094 0.007233 0.194333 0.517040 10 N 0.044140 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-0.541778 0.904664 -1.012002 -0.922411 27 C -2.815327 -0.541778 11.962729 -1.125817 -2.112686 -0.532409 28 C 0.508936 0.904664 -1.125817 16.217085 0.003242 0.001925 29 C -1.799639 -1.012002 -2.112686 0.003242 12.222972 -1.212688 30 C 0.533517 -0.922411 -0.532409 0.001925 -1.212688 9.753157 31 C -2.116280 -1.758970 1.612437 -12.328196 -0.496796 -0.293655 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000001 33 H 0.000202 -0.000009 0.000002 -0.000001 -0.000011 0.000021 34 H -0.001224 -0.000645 -0.000096 0.000043 0.000098 0.001032 35 H 0.000066 0.000016 0.000002 0.000001 -0.000016 -0.000036 36 H 0.058853 0.007304 0.005772 -0.001010 -0.039271 -0.026891 37 H -0.089084 -0.003868 0.047801 0.000629 -0.004487 -0.080307 38 H -0.038341 0.529130 0.010341 -0.001713 -0.049183 0.015626 39 H 0.072544 -0.030307 0.256963 -0.002926 0.084366 0.011172 40 H 0.047430 0.028151 0.055412 -0.034117 0.299277 -0.027917 41 H -0.080967 -0.014868 -0.036903 -0.044902 0.054965 0.431538 42 H -0.000597 0.000327 -0.000271 -0.000091 -0.000347 -0.001756 43 H -0.002631 0.000326 0.000506 -0.000117 0.000343 -0.003329 31 32 33 34 35 36 1 S -0.022005 0.000137 0.002368 0.019224 -0.000082 0.023876 2 F 0.000000 -0.000107 -0.000074 -0.026485 -0.005162 -0.000306 3 F -0.000000 -0.000041 -0.000194 0.000116 0.004313 0.017614 4 O 0.000002 -0.000217 -0.002007 0.012827 -0.000548 0.025240 5 H -0.000009 0.000262 -0.000084 -0.042014 0.000242 0.008344 6 N -0.000000 -0.070444 -0.051869 0.002926 -0.000206 -0.000871 7 N 0.000000 -0.076203 0.006558 0.004106 0.001701 -0.000905 8 N -0.000000 0.013232 -0.081975 0.015806 -0.000570 -0.002559 9 N -0.003400 -0.000001 -0.000438 0.001100 0.000070 -0.071639 10 N -0.768566 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.437720 0.024765 0.009074 0.000579 0.000617 12 C 0.000000 0.021234 0.423778 -0.014987 0.000064 -0.002765 13 C 0.000086 0.012531 0.002359 -0.095780 -0.002809 -0.029414 14 C -0.000333 -0.005830 0.004461 -0.125337 -0.010221 -0.222078 15 C -0.000255 0.001056 0.020291 -0.164024 -0.006914 -0.077545 16 C 0.000041 -0.000180 -0.011066 0.497371 -0.081730 -0.015288 17 C 0.000002 -0.006110 -0.013930 -0.035215 -0.315977 -0.027320 18 C 0.000000 -0.004526 0.000593 -0.088596 0.653362 0.004190 19 C -0.000007 0.004517 -0.003087 0.058641 -0.226957 0.130781 20 C -0.000009 -0.003465 0.010460 0.105969 0.192703 0.180091 21 C -0.003729 0.001107 0.011105 0.062410 -0.003382 0.247641 22 C 0.051494 0.000743 -0.000892 0.041368 -0.003454 0.100005 23 C -0.018350 0.000034 -0.002781 0.001823 0.000082 -0.030039 24 C 0.356049 0.000035 0.001548 -0.009475 -0.000156 -0.092074 25 C -2.116280 0.000001 0.000202 -0.001224 0.000066 0.058853 26 C -1.758970 0.000000 -0.000009 -0.000645 0.000016 0.007304 27 C 1.612437 -0.000000 0.000002 -0.000096 0.000002 0.005772 28 C -12.328196 0.000000 -0.000001 0.000043 0.000001 -0.001010 29 C -0.496796 0.000000 -0.000011 0.000098 -0.000016 -0.039271 30 C -0.293655 0.000001 0.000021 0.001032 -0.000036 -0.026891 31 C 23.722316 0.000000 0.000000 0.000002 -0.000000 -0.001028 32 H 0.000000 0.471184 0.000512 -0.000464 -0.000191 0.000216 33 H 0.000000 0.000512 0.461287 -0.002783 -0.000026 -0.000149 34 H 0.000002 -0.000464 -0.002783 0.581777 -0.003204 -0.006902 35 H -0.000000 -0.000191 -0.000026 -0.003204 0.585802 0.000168 36 H -0.001028 0.000216 -0.000149 -0.006902 0.000168 0.563419 37 H 0.003342 -0.000000 -0.000249 0.000654 -0.000002 0.000960 38 H 0.040460 0.000000 0.000020 -0.000070 0.000000 -0.000407 39 H -0.133054 -0.000000 -0.000000 -0.000000 -0.000000 0.000027 40 H -0.088124 -0.000000 -0.000000 -0.000004 0.000000 0.000898 41 H 0.036784 0.000000 0.000006 0.000106 -0.000018 -0.010703 42 H 0.000013 -0.000857 0.001766 0.007593 -0.000989 -0.030064 43 H 0.000011 0.000533 -0.009333 -0.004956 0.000255 -0.002381 37 38 39 40 41 42 1 S -0.263745 0.052412 -0.001543 -0.000868 0.008211 -0.011593 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000002 0.000003 -0.000000 0.000002 -0.000013 -0.026025 4 O -0.000807 0.000058 0.000001 0.000001 0.000040 0.001436 5 H -0.002535 0.000477 -0.000002 0.000014 -0.000158 -0.005010 6 N 0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.008027 7 N 0.000034 -0.000004 0.000000 0.000000 -0.000010 0.008744 8 N 0.000169 -0.000031 0.000000 -0.000002 0.000129 -0.046459 9 N -0.013923 0.005476 -0.000098 -0.000549 0.008601 -0.006912 10 N 0.000028 -0.000589 0.001659 0.001483 -0.000663 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003719 12 C -0.000085 -0.000005 0.000000 -0.000000 0.000004 -0.016346 13 C -0.007283 0.001478 -0.000038 0.000058 0.000160 0.275461 14 C 0.005132 -0.004224 0.000400 0.000901 -0.009821 -0.046836 15 C -0.009191 0.001135 -0.000030 0.000291 -0.006417 -0.131292 16 C 0.004588 -0.000696 0.000011 0.000014 -0.000614 0.003998 17 C 0.001104 -0.000160 0.000002 0.000021 -0.000775 0.018583 18 C -0.000128 0.000026 -0.000001 -0.000012 0.000009 -0.009673 19 C 0.000547 -0.000181 0.000007 -0.000130 0.002323 0.015544 20 C 0.000998 -0.000077 -0.000003 -0.000318 0.004175 -0.016475 21 C 0.004344 0.005161 -0.000222 0.002201 -0.003475 0.170878 22 C 0.190241 -0.096219 0.009093 0.003812 -0.022676 0.118690 23 C 0.660074 -0.078244 0.016968 0.005627 0.002673 0.002092 24 C -0.271772 0.005780 0.006237 0.002945 0.024584 0.020058 25 C -0.089084 -0.038341 0.072544 0.047430 -0.080967 -0.000597 26 C -0.003868 0.529130 -0.030307 0.028151 -0.014868 0.000327 27 C 0.047801 0.010341 0.256963 0.055412 -0.036903 -0.000271 28 C 0.000629 -0.001713 -0.002926 -0.034117 -0.044902 -0.000091 29 C -0.004487 -0.049183 0.084366 0.299277 0.054965 -0.000347 30 C -0.080307 0.015626 0.011172 -0.027917 0.431538 -0.001756 31 C 0.003342 0.040460 -0.133054 -0.088124 0.036784 0.000013 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000857 33 H -0.000249 0.000020 -0.000000 -0.000000 0.000006 0.001766 34 H 0.000654 -0.000070 -0.000000 -0.000004 0.000106 0.007593 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000989 36 H 0.000960 -0.000407 0.000027 0.000898 -0.010703 -0.030064 37 H 0.434575 -0.037399 0.005793 -0.000409 0.001982 0.000074 38 H -0.037399 0.581386 -0.036583 0.003647 -0.006901 -0.000028 39 H 0.005793 -0.036583 0.490303 -0.003795 0.003534 0.000000 40 H -0.000409 0.003647 -0.003795 0.487475 -0.025918 -0.000017 41 H 0.001982 -0.006901 0.003534 -0.025918 0.495669 0.000501 42 H 0.000074 -0.000028 0.000000 -0.000017 0.000501 0.475481 43 H 0.000111 0.000172 -0.000006 0.000040 -0.000710 -0.028536 43 1 S -0.044924 2 F 0.000010 3 F 0.009234 4 O 0.004696 5 H 0.005038 6 N -0.000128 7 N -0.007240 8 N -0.012576 9 N 0.005638 10 N 0.000000 11 C -0.004499 12 C -0.001081 13 C 0.478220 14 C 0.121216 15 C -0.024841 16 C 0.025581 17 C 0.022547 18 C -0.001118 19 C -0.025894 20 C -0.093315 21 C -0.109122 22 C -0.066894 23 C 0.052036 24 C -0.059642 25 C -0.002631 26 C 0.000326 27 C 0.000506 28 C -0.000117 29 C 0.000343 30 C -0.003329 31 C 0.000011 32 H 0.000533 33 H -0.009333 34 H -0.004956 35 H 0.000255 36 H -0.002381 37 H 0.000111 38 H 0.000172 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028536 43 H 0.500199 Mulliken charges: 1 1 S -0.426365 2 F -0.197355 3 F -0.128056 4 O -0.176509 5 H 0.264373 6 N -0.233010 7 N -0.138962 8 N 0.128374 9 N 0.295380 10 N -0.236395 11 C -0.109392 12 C 0.043323 13 C -0.687788 14 C 0.869834 15 C 1.332849 16 C -0.161612 17 C -0.578194 18 C 0.091599 19 C -0.625514 20 C -0.960904 21 C -0.469470 22 C 0.191124 23 C 0.785759 24 C -0.893781 25 C 0.884194 26 C -0.611737 27 C -0.752282 28 C 2.170166 29 C -0.504028 30 C -0.251306 31 C -1.790272 32 H 0.203582 33 H 0.208857 34 H 0.198194 35 H 0.223223 36 H 0.315587 37 H 0.422062 38 H 0.098264 39 H 0.249529 40 H 0.242480 41 H 0.190513 42 H 0.247105 43 H 0.276560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.426365 2 F -0.197355 3 F -0.128056 4 O 0.087865 6 N -0.233010 7 N -0.138962 8 N 0.128374 9 N 0.295380 10 N -0.236395 11 C 0.094190 12 C 0.252180 13 C -0.164123 14 C 0.869834 15 C 1.332849 16 C 0.036582 17 C -0.578194 18 C 0.314821 19 C -0.625514 20 C -0.960904 21 C -0.153883 22 C 0.191124 23 C 1.207821 24 C -0.893781 25 C 0.884194 26 C -0.513473 27 C -0.502754 28 C 2.170166 29 C -0.261548 30 C -0.060793 31 C -1.790272 Electronic spatial extent (au): = 102066.0289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9556 Y= -14.4752 Z= 13.0859 Tot= 19.5368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2530 YY= -408.7775 ZZ= -111.5707 XY= -12.4910 XZ= 51.4268 YZ= -11.7023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.9474 YY= -172.5771 ZZ= 124.6297 XY= -12.4910 XZ= 51.4268 YZ= -11.7023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2684 YYY= -6956.7240 ZZZ= -4585.6990 XYY= -658.9729 XXY= -1454.9939 XXZ= -1150.3070 XZZ= 193.4541 YZZ= -1954.2503 YYZ= -2089.0812 XYZ= 243.6720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8205.8917 YYYY= -97683.4256 ZZZZ= -107650.5270 XXXY= -8608.9355 XXXZ= -5484.5980 YYYX= -12286.0660 YYYZ= -40721.7114 ZZZX= 140.7080 ZZZY= -48950.1922 XXYY= -13099.1767 XXZZ= -12434.3106 YYZZ= -34469.2394 XXYZ= -9139.0727 YYXZ= -1054.5346 ZZXY= 616.4628 N-N= 2.788564144138D+03 E-N=-9.688677507523D+03 KE= 1.749226191342D+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=methanol)\\gaussian input\\0,1\S,2.1090909891,5.35111598 36,7.7095407135\F,-0.4054154253,7.4602302937,1.4053874613\F,2.91036597 57,10.1782718576,4.7886738483\O,2.653699255,5.9266376109,5.0196929008\ H,1.7210398344,5.7259831333,4.8706195997\N,5.3273352433,6.0283335406,1 .7102313509\N,4.962788522,8.101244875,2.535091183\N,4.7698088508,7.161 8938767,3.5029248106\N,1.8500531355,7.738327902,8.7442238912\N,-0.0007 881112,9.1138861489,16.0035781156\C,5.2932870009,7.3726786814,1.484495 092\C,4.9917561733,5.9346868609,2.986248828\C,4.375931086,7.5344598238 ,4.8479872918\C,2.8480291037,7.3292842116,5.1050696909\C,1.9724977875, 8.1159916434,4.0745327508\C,1.1421434218,7.4236536512,3.183901409\C,0. 3969999743,8.1537107999,2.2728484594\C,0.4056568892,9.5441527873,2.232 1373458\C,1.2464548391,10.249772029,3.0933568855\C,1.9997091697,9.5086 888866,3.9628895263\C,2.496961542,7.847230855,6.4557216693\C,2.1486948 882,7.1322449318,7.5769533459\C,1.7060218568,5.5141247121,9.3310847325 \C,1.6090154492,6.8721642975,9.726047235\C,1.2639370638,7.3359454735,1 1.0818217379\C,1.1284691056,6.4357157763,12.1493671907\C,0.8034281711, 6.8890930641,13.4195565743\C,0.6075696528,8.2597317497,13.6398187991\C ,0.7413960318,9.169047384,12.578893628\C,1.0677336118,8.7066435566,11. 3141284359\C,0.2712274261,8.7316147349,14.9469714614\H,5.5228143237,7. 8217231088,0.530042518\H,4.9009058897,5.0299756381,3.565418269\H,1.088 3514625,6.3442117081,3.1476355811\H,-0.2734991617,10.042994739,1.54439 20284\H,2.5197935656,8.9225903151,6.5863238995\H,1.5479286723,4.637339 6617,9.9409292617\H,1.280887627,5.3741876854,12.0049796383\H,0.7029080 275,6.1881448605,14.2379342517\H,0.5896346507,10.227037986,12.75000866 58\H,1.1707528018,9.4051211595,10.4947526658\H,4.6500228865,8.57446107 56,4.9960502363\H,4.9195997404,6.9116509293,5.5587370204\\Version=ES64 L-G16RevA.03\HF=-1755.1338957\RMSD=6.273e-09\RMSF=8.547e-06\Dipole=0.3 759578,-5.6949991,5.1483762\Quadrupole=35.6477078,-128.3068518,92.6591 44,-9.2867648,38.2345395,-8.7003445\PG=C01 [X(C21H13F2N5O1S1)]\\@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 19 hours 43 minutes 13.1 seconds. Elapsed time: 0 days 4 hours 56 minutes 7.0 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 13:48:17 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-36868.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1090909891,5.3511159836,7.7095407135 F,0,-0.4054154253,7.4602302937,1.4053874613 F,0,2.9103659757,10.1782718576,4.7886738483 O,0,2.653699255,5.9266376109,5.0196929008 H,0,1.7210398344,5.7259831333,4.8706195997 N,0,5.3273352433,6.0283335406,1.7102313509 N,0,4.962788522,8.101244875,2.535091183 N,0,4.7698088508,7.1618938767,3.5029248106 N,0,1.8500531355,7.738327902,8.7442238912 N,0,-0.0007881112,9.1138861489,16.0035781156 C,0,5.2932870009,7.3726786814,1.484495092 C,0,4.9917561733,5.9346868609,2.986248828 C,0,4.375931086,7.5344598238,4.8479872918 C,0,2.8480291037,7.3292842116,5.1050696909 C,0,1.9724977875,8.1159916434,4.0745327508 C,0,1.1421434218,7.4236536512,3.183901409 C,0,0.3969999743,8.1537107999,2.2728484594 C,0,0.4056568892,9.5441527873,2.2321373458 C,0,1.2464548391,10.249772029,3.0933568855 C,0,1.9997091697,9.5086888866,3.9628895263 C,0,2.496961542,7.847230855,6.4557216693 C,0,2.1486948882,7.1322449318,7.5769533459 C,0,1.7060218568,5.5141247121,9.3310847325 C,0,1.6090154492,6.8721642975,9.726047235 C,0,1.2639370638,7.3359454735,11.0818217379 C,0,1.1284691056,6.4357157763,12.1493671907 C,0,0.8034281711,6.8890930641,13.4195565743 C,0,0.6075696528,8.2597317497,13.6398187991 C,0,0.7413960318,9.169047384,12.578893628 C,0,1.0677336118,8.7066435566,11.3141284359 C,0,0.2712274261,8.7316147349,14.9469714614 H,0,5.5228143237,7.8217231088,0.530042518 H,0,4.9009058897,5.0299756381,3.565418269 H,0,1.0883514625,6.3442117081,3.1476355811 H,0,-0.2734991617,10.042994739,1.5443920284 H,0,2.5197935656,8.9225903151,6.5863238995 H,0,1.5479286723,4.6373396617,9.9409292617 H,0,1.280887627,5.3741876854,12.0049796383 H,0,0.7029080275,6.1881448605,14.2379342517 H,0,0.5896346507,10.227037986,12.7500086658 H,0,1.1707528018,9.4051211595,10.4947526658 H,0,4.6500228865,8.5744610756,4.9960502363 H,0,4.9195997404,6.9116509293,5.5587370204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6788 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3701 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3998 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9656 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4186 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3636 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3227 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3625 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3205 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3499 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4502 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3487 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3313 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1561 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5629 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5644 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4885 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3974 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.385 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3911 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3952 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3685 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3746 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4176 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0797 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4739 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.403 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.404 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3873 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0821 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.402 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0822 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4037 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0824 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8655 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.3086 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8949 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7215 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3662 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.3451 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2868 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7057 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7387 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4471 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8127 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2785 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8027 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9186 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6036 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6993 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8113 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4956 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7745 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4162 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7036 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.3895 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.4899 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.8848 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.52 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9021 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1355 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.8809 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 116.9582 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.4665 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9694 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.512 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.6942 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4082 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.8732 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.4203 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.2315 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.3196 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 116.7473 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.2473 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.2867 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 125.4334 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2331 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.727 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0391 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2647 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7826 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8896 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.2437 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1247 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.6306 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 113.9169 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 121.0689 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0119 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.3747 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.48 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1453 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6372 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.9521 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4095 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7411 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1633 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0955 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0837 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.943 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9733 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7464 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0219 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2317 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6461 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.459 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.8947 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.039 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.997 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4589 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6829 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1573 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.8197 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.0708 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.4105 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.5977 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1141 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6824 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1282 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.9485 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0319 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.5752 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.052 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6282 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1065 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9351 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.6025 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.5689 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6628 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.4087 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9208 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.7805 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.148 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.6359 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6499 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6194 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5383 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9992 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5085 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4826 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.8307 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.0142 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9947 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.3534 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.5084 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.4995 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.1525 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.401 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5115 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 116.0707 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0399 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.035 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8545 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.2149 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.1205 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.1886 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.476 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.4087 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.9267 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.0512 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7188 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8313 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.5011 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9391 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1807 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -175.2277 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.6526 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.726 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0803 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.2728 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.5335 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4716 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.4296 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.3643 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.7344 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.573 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.4448 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 176.4173 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.4237 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.265 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.8505 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.4044 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4801 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1769 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6148 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4543 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0164 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -174.1029 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.8081 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.4969 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.592 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9867 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4014 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0753 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5099 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9409 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0962 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.146 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) -179.9908 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0285 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8712 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6241 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2756 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.064 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.943 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8357 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1573 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) -0.0058 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9798 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9873 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0271 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1115 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9556 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.874 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.03 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 2.109091 5.351116 7.709541 2 9 0 -0.405415 7.460230 1.405387 3 9 0 2.910366 10.178272 4.788674 4 8 0 2.653699 5.926638 5.019693 5 1 0 1.721040 5.725983 4.870620 6 7 0 5.327335 6.028334 1.710231 7 7 0 4.962789 8.101245 2.535091 8 7 0 4.769809 7.161894 3.502925 9 7 0 1.850053 7.738328 8.744224 10 7 0 -0.000788 9.113886 16.003578 11 6 0 5.293287 7.372679 1.484495 12 6 0 4.991756 5.934687 2.986249 13 6 0 4.375931 7.534460 4.847987 14 6 0 2.848029 7.329284 5.105070 15 6 0 1.972498 8.115992 4.074533 16 6 0 1.142143 7.423654 3.183901 17 6 0 0.397000 8.153711 2.272848 18 6 0 0.405657 9.544153 2.232137 19 6 0 1.246455 10.249772 3.093357 20 6 0 1.999709 9.508689 3.962890 21 6 0 2.496962 7.847231 6.455722 22 6 0 2.148695 7.132245 7.576953 23 6 0 1.706022 5.514125 9.331085 24 6 0 1.609015 6.872164 9.726047 25 6 0 1.263937 7.335945 11.081822 26 6 0 1.128469 6.435716 12.149367 27 6 0 0.803428 6.889093 13.419557 28 6 0 0.607570 8.259732 13.639819 29 6 0 0.741396 9.169047 12.578894 30 6 0 1.067734 8.706644 11.314128 31 6 0 0.271227 8.731615 14.946971 32 1 0 5.522814 7.821723 0.530043 33 1 0 4.900906 5.029976 3.565418 34 1 0 1.088351 6.344212 3.147636 35 1 0 -0.273499 10.042995 1.544392 36 1 0 2.519794 8.922590 6.586324 37 1 0 1.547929 4.637340 9.940929 38 1 0 1.280888 5.374188 12.004980 39 1 0 0.702908 6.188145 14.237934 40 1 0 0.589635 10.227038 12.750009 41 1 0 1.170753 9.405121 10.494753 42 1 0 4.650023 8.574461 4.996050 43 1 0 4.919600 6.911651 5.558737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.107282 0.000000 3 F 5.698679 5.461573 0.000000 4 O 2.804123 4.977278 4.265635 0.000000 5 H 2.889737 4.420097 4.609131 0.965577 0.000000 6 N 6.841596 5.916730 5.704431 4.255726 4.804668 7 N 6.517801 5.523110 3.688511 4.029151 4.648171 8 N 5.296598 5.592103 3.769511 2.881729 3.636952 9 N 2.614661 7.682643 4.766966 4.219028 4.367034 10 N 9.348855 14.697125 11.635369 11.740979 11.763730 11 C 7.278531 5.699924 4.946439 4.642853 5.190221 12 C 5.564153 5.827166 5.058551 3.098624 3.780476 13 C 4.253709 5.892222 3.023432 2.362342 3.212405 14 C 3.352976 4.928458 2.867180 1.418616 1.973739 15 C 4.569078 3.634396 2.375414 2.480047 2.531625 16 C 5.070682 2.357835 3.645522 2.809980 2.462159 17 C 6.351647 1.370137 4.092094 4.194961 3.794122 18 C 7.105293 2.384132 3.634770 5.090243 4.823924 19 C 6.786024 3.655059 2.376513 4.937671 4.883499 20 C 5.597747 4.064680 1.399842 3.791521 3.900063 21 C 2.820123 5.837760 2.895463 2.403211 2.759401 22 C 1.786496 6.687248 4.199158 2.871950 3.079725 23 C 1.678821 8.429838 6.621043 4.433549 4.465519 24 C 2.574871 8.581208 6.082887 4.912754 4.990136 25 C 4.003263 9.820161 7.098821 6.377068 6.432725 26 C 4.674402 10.901171 8.447585 7.308744 7.337236 27 C 6.055940 12.088332 9.473649 8.654914 8.676356 28 C 6.773685 12.302303 9.344861 9.161689 9.195572 29 C 6.337017 11.361447 8.149263 8.444622 8.498934 30 C 5.033591 10.094893 6.938483 7.061419 7.129513 31 C 8.196702 13.617957 10.594757 10.587489 10.614549 32 H 8.324818 6.003400 5.523961 5.655098 6.138911 33 H 5.007106 6.223256 5.653632 2.822916 3.507068 34 H 4.779030 2.551914 4.551127 2.475738 1.936795 35 H 8.105524 2.589864 4.547600 6.131118 5.803324 36 H 3.766394 6.126781 2.227292 3.383489 3.714828 37 H 2.409040 9.199986 7.687906 5.206110 5.188752 38 H 4.374614 10.933734 8.820969 7.140311 7.156576 39 H 6.730371 12.942984 10.492021 9.426025 9.433810 40 H 7.175631 11.719462 8.292830 9.083589 9.144635 41 H 5.007279 9.427803 6.015260 6.653966 6.743126 42 H 4.920297 6.300145 2.375209 3.316148 4.087603 43 H 3.867840 6.775473 3.911628 2.528858 3.479957 6 7 8 9 10 6 N 0.000000 7 N 2.260586 0.000000 8 N 2.193067 1.362470 0.000000 9 N 8.030730 6.955153 6.027310 0.000000 10 N 15.563075 14.389673 13.521657 7.616823 0.000000 11 C 1.363591 1.320526 2.095834 8.043210 15.551939 12 C 1.322726 2.213223 1.349908 6.802771 14.299779 13 C 3.608199 2.452577 1.450220 4.647825 12.087078 14 C 4.400495 3.416566 2.507613 3.795618 11.405176 15 C 4.604690 3.363322 3.010314 4.686538 12.132262 16 C 4.651285 3.934134 3.651062 5.614031 12.981036 17 C 5.398331 4.573614 4.649543 6.645495 13.770008 18 C 6.070938 4.789699 5.131850 6.910467 13.784154 19 C 6.032177 4.328853 4.702846 6.213210 13.019972 20 C 5.316055 3.577617 3.659572 5.100758 12.212127 21 C 5.817137 4.638552 3.788737 2.380671 9.950112 22 C 6.763195 5.854781 4.844463 1.348719 8.919371 23 C 8.453149 7.967763 6.787443 2.304828 7.771335 24 C 8.876444 8.029214 6.985829 1.331283 6.857418 25 C 10.297949 9.344185 8.352312 2.443319 5.383706 26 C 11.259307 10.483811 9.409976 3.716515 4.827293 27 C 12.582326 11.714998 10.683922 4.865733 3.503375 28 C 13.021919 11.929293 11.012997 5.077645 2.585931 29 C 12.207487 10.947069 10.130646 4.240374 3.504618 30 C 10.842158 9.623381 8.781032 2.855533 4.826854 31 C 14.425091 13.283933 12.396268 6.477143 1.156089 32 H 2.155761 2.100472 3.136945 8.998272 16.480600 33 H 2.149483 3.240077 2.136859 6.592640 13.979011 34 H 4.487192 4.298097 3.787871 5.817693 13.195930 35 H 6.893066 5.671912 6.129563 7.852295 14.491573 36 H 6.327345 4.801595 4.203566 2.550992 9.750621 37 H 9.163142 8.860381 7.629010 3.337591 7.693744 38 H 11.080771 10.520077 9.362340 4.067633 5.622884 39 H 13.354932 12.600122 11.520777 5.822359 3.488932 40 H 12.726021 11.313179 10.600827 4.881459 3.489043 41 H 10.288231 8.912679 8.177465 2.510777 5.639546 42 H 4.211665 2.525485 2.058912 4.752658 11.961885 43 H 3.969571 3.249528 2.076397 4.500315 11.753925 11 12 13 14 15 11 C 0.000000 12 C 2.100953 0.000000 13 C 3.490100 2.530728 0.000000 14 C 4.369180 3.321125 1.562905 0.000000 15 C 4.276500 3.880512 2.590927 1.564439 0.000000 16 C 4.485819 4.132264 3.638522 2.570961 1.400730 17 C 5.020472 5.152164 4.779823 3.835192 2.393675 18 C 5.400296 5.884661 5.161842 4.373164 2.808746 19 C 5.219478 5.714780 4.499474 3.891179 2.458224 20 C 4.642481 4.762317 3.213629 2.602696 1.397430 21 C 5.723437 4.681780 2.492622 1.488549 2.453030 22 C 6.860344 5.530977 3.545365 2.576451 3.642218 23 C 8.825625 7.157504 5.595385 4.739007 5.871291 24 C 9.041435 7.599124 5.647117 4.805991 5.798176 25 C 10.408924 9.022110 6.970266 6.183119 7.086087 26 C 11.487520 9.956845 8.066188 7.305989 8.290878 27 C 12.760814 11.283036 9.308656 8.573497 9.497446 28 C 13.057362 11.752680 9.592855 8.872842 9.663249 29 C 12.125689 10.979321 8.697622 7.980017 8.657291 30 C 10.782229 9.614327 7.357253 6.604467 7.319782 31 C 14.432812 13.159220 10.966825 10.269833 11.021943 32 H 1.079492 3.142591 4.476886 5.322391 5.025411 33 H 3.157920 1.078051 2.862346 3.445526 4.284655 34 H 4.637377 3.928145 3.887939 2.810406 2.186334 35 H 6.174406 6.832281 6.230866 5.457709 3.893515 36 H 6.010254 5.291380 2.897234 2.200108 2.694296 37 H 9.644743 7.868331 6.506071 5.685276 6.833439 38 H 11.435642 9.768429 8.091267 7.340783 8.419489 39 H 13.606062 12.044039 10.172255 9.450553 10.422245 40 H 12.537285 11.538369 9.166677 8.481887 9.035082 41 H 10.114883 9.111620 6.757107 6.014236 6.597263 42 H 3.766841 3.335340 1.085657 2.193065 2.868541 43 H 4.117236 2.752701 1.090244 2.161397 3.512650 16 17 18 19 20 16 C 0.000000 17 C 1.385005 0.000000 18 C 2.438193 1.391065 0.000000 19 C 2.829492 2.405885 1.395184 0.000000 20 C 2.385291 2.694602 2.353245 1.368460 0.000000 21 C 3.566477 4.690437 5.009168 4.317577 3.036761 22 C 4.516301 5.678499 6.117396 5.534948 4.327949 23 C 6.461588 7.648507 8.266023 7.845177 6.697784 24 C 6.581928 7.659081 8.046507 7.451997 6.349637 25 C 7.899346 8.889226 9.161317 8.503309 7.479396 26 C 9.019744 10.051476 10.418075 9.827119 8.787527 27 C 10.255200 11.225575 11.505039 10.868341 9.885440 28 C 10.502905 11.369415 11.481537 10.751572 9.856009 29 C 9.564145 10.361664 10.358996 9.560254 8.714025 30 C 8.231172 9.082971 9.144525 8.366258 7.453360 31 C 11.867564 12.687915 12.741479 11.990165 11.146369 32 H 5.137286 5.424165 5.661200 5.545562 5.200246 33 H 4.472532 5.631485 6.508663 6.389376 5.351056 34 H 1.081390 2.125443 3.397621 3.909136 3.392511 35 H 3.398968 2.132982 1.087699 2.179979 3.361858 36 H 3.964998 4.868624 4.880047 3.947610 2.737957 37 H 7.320221 8.514045 9.209076 8.858867 7.724708 38 H 9.057096 10.159792 10.661289 10.158225 9.071164 39 H 11.131534 12.129316 12.469575 11.874084 10.875856 40 H 9.983719 10.682073 10.541622 9.678990 8.928482 41 H 7.574667 8.352510 8.299127 7.449820 6.585069 42 H 4.112598 5.067649 5.156953 4.243959 2.994055 43 H 4.491232 5.726577 6.194515 5.541944 4.221030 21 22 23 24 25 21 C 0.000000 22 C 1.374647 0.000000 23 C 3.786381 2.427190 0.000000 24 C 3.526221 2.231031 1.417631 0.000000 25 C 4.814828 3.620551 2.565063 1.473871 0.000000 26 C 6.023516 4.736347 3.020863 2.508763 1.403003 27 C 7.230566 6.000406 4.406905 3.780379 2.424201 28 C 7.439839 6.356464 5.225911 4.271516 2.797776 29 C 6.505570 5.581081 4.983696 3.763930 2.423744 30 C 5.136672 4.196866 3.812093 2.486021 1.404021 31 C 8.822548 7.771746 6.629409 5.701340 4.227617 32 H 6.653579 7.843406 9.866674 10.039222 11.389208 33 H 4.697843 5.299681 6.609432 7.223818 8.662642 34 H 3.897009 4.622140 6.269418 6.620070 7.997854 35 H 6.051280 7.122590 9.222893 8.974269 10.032666 36 H 1.083502 2.079519 4.451244 3.858967 4.929921 37 H 4.832260 3.489105 1.079655 2.245962 2.943596 38 H 6.195889 4.842651 2.711095 2.746841 2.168179 39 H 8.156839 6.881155 5.053485 4.652530 3.404886 40 H 6.994242 6.226469 5.928483 4.630190 3.405282 41 H 4.527651 3.825688 4.096400 2.683068 2.152864 42 H 2.700959 3.872685 6.068387 5.875237 7.073621 43 H 2.747557 3.435080 5.148861 5.322406 6.636894 26 27 28 29 30 26 C 0.000000 27 C 1.387294 0.000000 28 C 2.412430 1.401972 0.000000 29 C 2.793818 2.430793 1.403683 0.000000 30 C 2.420418 2.793953 2.412533 1.385621 0.000000 31 C 3.719221 2.451759 1.429842 2.453609 3.719220 32 H 12.499600 13.757979 14.007773 13.032730 11.701596 33 H 9.481116 10.832806 11.417426 10.755286 9.394339 34 H 9.002286 10.290308 10.676436 9.851330 8.501360 35 H 11.289087 12.333953 12.257881 11.115486 9.951507 36 H 6.250422 7.333082 7.338104 6.255744 4.950479 37 H 2.878767 4.210169 5.261918 5.305255 4.321516 38 H 1.082091 2.126954 3.384143 3.875744 3.409981 39 H 2.145811 1.082208 2.158310 3.411697 3.876155 40 H 3.876240 3.411140 2.159254 1.082431 2.145211 41 H 3.399545 3.875539 3.394191 2.140963 1.081601 42 H 8.255030 9.412344 9.547524 8.551632 7.264185 43 H 7.618109 8.873323 9.258229 8.475602 7.154258 31 32 33 34 35 31 C 0.000000 32 H 15.370586 0.000000 33 H 12.832607 4.170627 0.000000 34 H 12.066139 5.357172 4.054298 0.000000 35 H 13.477595 6.289690 7.482605 4.255117 0.000000 36 H 8.659847 6.848984 5.472478 4.530082 5.871871 37 H 6.591928 10.700692 7.214136 7.019506 10.150889 38 H 4.576794 12.476320 9.189625 8.912382 11.560180 39 H 2.675504 14.622119 11.526801 11.098092 13.301851 40 H 2.676625 13.395872 11.399703 10.369698 11.240317 41 H 4.591842 10.988314 9.003978 7.959654 9.088548 42 H 10.872874 4.612332 3.830539 4.590877 6.189637 43 H 10.632901 5.145859 2.741235 4.562221 7.272452 36 37 38 39 40 36 H 0.000000 37 H 5.528225 0.000000 38 H 6.594534 2.207841 0.000000 39 H 8.326188 4.645784 2.445950 0.000000 40 H 6.589242 6.328822 4.958130 4.305742 0.000000 41 H 4.162759 4.814636 4.305966 4.957744 2.469701 42 H 2.681052 7.041004 8.409394 10.328923 8.907392 43 H 3.295282 5.978651 7.560295 9.676384 9.025230 41 42 43 41 H 0.000000 42 H 6.559805 0.000000 43 H 6.680980 1.776014 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3067813 0.0580195 0.0547827 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 2788.5641441379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.43D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-36868.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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2319 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1957 1829. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1755.13389570 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0034 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 0.13157344D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31092241D-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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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 3.18D+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= 7.54D+02 4.82D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.50D+00 3.24D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.42D-02 2.10D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-04 1.27D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.80D-07 5.58D-05. 82 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 9.96D-10 2.57D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.49D-12 1.01D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 1.15D-13 2.56D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 3.55D-14 1.28D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.24D-13 2.22D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 1.00D-13 1.88D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 1.04D-13 2.24D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 2.13D-14 1.02D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 8.31D-15 6.14D-09. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 9.79D-14 1.84D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 3.15D-14 1.04D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 4.88D-14 1.36D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 4.42D-14 1.65D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 1.33D-14 8.19D-09. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 3.49D-14 1.06D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 7.94D-14 1.80D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 1.80D-14 6.87D-09. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 3.65D-14 1.14D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 1.20D-13 2.20D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 3.54D-14 1.06D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 5.45D-14 1.20D-08. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 3.13D-14 9.70D-09. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 3.50D-14 1.03D-08. 3 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 3.22D-14 1.36D-08. 3 vectors produced by pass 30 Test12= 6.97D-14 1.00D-09 XBig12= 1.82D-14 7.36D-09. 3 vectors produced by pass 31 Test12= 6.97D-14 1.00D-09 XBig12= 3.76D-14 1.19D-08. 3 vectors produced by pass 32 Test12= 6.97D-14 1.00D-09 XBig12= 8.68D-14 1.70D-08. 3 vectors produced by pass 33 Test12= 6.97D-14 1.00D-09 XBig12= 1.68D-14 7.84D-09. 3 vectors produced by pass 34 Test12= 6.97D-14 1.00D-09 XBig12= 5.45D-14 1.28D-08. 3 vectors produced by pass 35 Test12= 6.97D-14 1.00D-09 XBig12= 2.33D-14 9.71D-09. 3 vectors produced by pass 36 Test12= 6.97D-14 1.00D-09 XBig12= 1.74D-14 7.41D-09. 3 vectors produced by pass 37 Test12= 6.97D-14 1.00D-09 XBig12= 5.58D-14 1.30D-08. 3 vectors produced by pass 38 Test12= 6.97D-14 1.00D-09 XBig12= 4.98D-14 1.46D-08. 3 vectors produced by pass 39 Test12= 6.97D-14 1.00D-09 XBig12= 7.40D-14 1.53D-08. 3 vectors produced by pass 40 Test12= 6.97D-14 1.00D-09 XBig12= 3.31D-14 1.38D-08. 3 vectors produced by pass 41 Test12= 6.97D-14 1.00D-09 XBig12= 2.84D-14 1.04D-08. 3 vectors produced by pass 42 Test12= 6.97D-14 1.00D-09 XBig12= 4.68D-14 1.58D-08. 3 vectors produced by pass 43 Test12= 6.97D-14 1.00D-09 XBig12= 1.67D-14 7.40D-09. 3 vectors produced by pass 44 Test12= 6.97D-14 1.00D-09 XBig12= 4.48D-14 1.22D-08. 3 vectors produced by pass 45 Test12= 6.97D-14 1.00D-09 XBig12= 9.40D-14 1.62D-08. 3 vectors produced by pass 46 Test12= 6.97D-14 1.00D-09 XBig12= 4.95D-14 1.21D-08. 3 vectors produced by pass 47 Test12= 6.97D-14 1.00D-09 XBig12= 1.70D-14 7.05D-09. 3 vectors produced by pass 48 Test12= 6.97D-14 1.00D-09 XBig12= 2.58D-14 1.29D-08. 3 vectors produced by pass 49 Test12= 6.97D-14 1.00D-09 XBig12= 2.64D-14 8.79D-09. 3 vectors produced by pass 50 Test12= 6.97D-14 1.00D-09 XBig12= 5.29D-14 1.54D-08. 3 vectors produced by pass 51 Test12= 6.97D-14 1.00D-09 XBig12= 2.72D-14 9.66D-09. 3 vectors produced by pass 52 Test12= 6.97D-14 1.00D-09 XBig12= 3.33D-14 1.14D-08. 3 vectors produced by pass 53 Test12= 6.97D-14 1.00D-09 XBig12= 4.64D-14 1.13D-08. 3 vectors produced by pass 54 Test12= 6.97D-14 1.00D-09 XBig12= 6.02D-14 1.30D-08. 3 vectors produced by pass 55 Test12= 6.97D-14 1.00D-09 XBig12= 2.77D-14 8.44D-09. 3 vectors produced by pass 56 Test12= 6.97D-14 1.00D-09 XBig12= 1.32D-14 6.74D-09. 3 vectors produced by pass 57 Test12= 6.97D-14 1.00D-09 XBig12= 1.17D-13 1.76D-08. 3 vectors produced by pass 58 Test12= 6.97D-14 1.00D-09 XBig12= 3.31D-14 9.14D-09. 3 vectors produced by pass 59 Test12= 6.97D-14 1.00D-09 XBig12= 4.59D-14 1.23D-08. 3 vectors produced by pass 60 Test12= 6.97D-14 1.00D-09 XBig12= 4.65D-14 1.16D-08. 3 vectors produced by pass 61 Test12= 6.97D-14 1.00D-09 XBig12= 6.85D-14 1.44D-08. 3 vectors produced by pass 62 Test12= 6.97D-14 1.00D-09 XBig12= 2.31D-14 9.32D-09. 3 vectors produced by pass 63 Test12= 6.97D-14 1.00D-09 XBig12= 3.01D-14 8.47D-09. 3 vectors produced by pass 64 Test12= 6.97D-14 1.00D-09 XBig12= 2.85D-14 8.51D-09. 3 vectors produced by pass 65 Test12= 6.97D-14 1.00D-09 XBig12= 3.78D-14 1.07D-08. 2 vectors produced by pass 66 Test12= 6.97D-14 1.00D-09 XBig12= 2.13D-14 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 1036 with 132 vectors. Isotropic polarizability for W= 0.000000 785.72 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 -- -88.94244 -24.69358 -24.68199 -19.17070 -14.41786 Alpha occ. eigenvalues -- -14.36769 -14.35400 -14.33531 -14.32236 -10.29901 Alpha occ. eigenvalues -- -10.28702 -10.27124 -10.27043 -10.26303 -10.25874 Alpha occ. eigenvalues -- -10.25294 -10.25215 -10.24683 -10.24060 -10.23526 Alpha occ. eigenvalues -- -10.23220 -10.22921 -10.21876 -10.21528 -10.21457 Alpha occ. eigenvalues -- -10.21230 -10.20790 -10.19506 -10.18324 -10.15156 Alpha occ. eigenvalues -- -8.02737 -5.98954 -5.98581 -5.98470 -1.22807 Alpha occ. eigenvalues -- -1.21182 -1.09883 -1.08228 -1.02161 -0.93718 Alpha occ. eigenvalues -- -0.92520 -0.90239 -0.88009 -0.86423 -0.86074 Alpha occ. eigenvalues -- -0.85365 -0.82165 -0.78931 -0.78720 -0.75890 Alpha occ. eigenvalues -- -0.74828 -0.73561 -0.68746 -0.67833 -0.64883 Alpha occ. eigenvalues -- -0.64654 -0.63100 -0.62105 -0.61877 -0.60884 Alpha occ. eigenvalues -- -0.59769 -0.58261 -0.56665 -0.56150 -0.54528 Alpha occ. eigenvalues -- -0.53544 -0.52902 -0.51914 -0.50990 -0.50584 Alpha occ. eigenvalues -- -0.49577 -0.48505 -0.47640 -0.47420 -0.47078 Alpha occ. eigenvalues -- -0.46989 -0.45815 -0.45610 -0.45046 -0.44670 Alpha occ. eigenvalues -- -0.44181 -0.43820 -0.43319 -0.42613 -0.42520 Alpha occ. eigenvalues -- -0.42118 -0.40622 -0.39822 -0.39258 -0.39016 Alpha occ. eigenvalues -- -0.38785 -0.38094 -0.37239 -0.36111 -0.35934 Alpha occ. eigenvalues -- -0.35058 -0.34303 -0.33905 -0.33188 -0.32877 Alpha occ. eigenvalues -- -0.30969 -0.30141 -0.29232 -0.28666 -0.27475 Alpha occ. eigenvalues -- -0.26513 -0.24728 -0.20374 Alpha virt. eigenvalues -- -0.17265 -0.09375 -0.04744 -0.03663 -0.02296 Alpha virt. eigenvalues -- -0.02087 -0.01798 -0.01219 -0.00603 -0.00436 Alpha virt. eigenvalues -- 0.00313 0.00513 0.00731 0.00883 0.01160 Alpha virt. eigenvalues -- 0.01333 0.01989 0.02181 0.02611 0.02895 Alpha virt. eigenvalues -- 0.03124 0.03446 0.03855 0.04028 0.04557 Alpha virt. eigenvalues -- 0.04714 0.04997 0.05265 0.05795 0.05939 Alpha virt. eigenvalues -- 0.06234 0.06401 0.06698 0.07060 0.07360 Alpha virt. eigenvalues -- 0.07591 0.07813 0.08143 0.08406 0.08532 Alpha virt. eigenvalues -- 0.08827 0.09372 0.09819 0.09849 0.10088 Alpha virt. eigenvalues -- 0.10456 0.10557 0.10644 0.10849 0.11338 Alpha virt. eigenvalues -- 0.11477 0.11682 0.12131 0.12249 0.12429 Alpha virt. eigenvalues -- 0.12580 0.12725 0.12903 0.13013 0.13080 Alpha virt. eigenvalues -- 0.13267 0.13520 0.13612 0.13839 0.13992 Alpha virt. eigenvalues -- 0.14151 0.14369 0.14541 0.14817 0.14885 Alpha virt. eigenvalues -- 0.15391 0.15628 0.15780 0.16034 0.16099 Alpha virt. eigenvalues -- 0.16511 0.16722 0.16921 0.17382 0.17530 Alpha virt. eigenvalues -- 0.17904 0.18234 0.18432 0.18522 0.18735 Alpha virt. eigenvalues -- 0.18809 0.19005 0.19290 0.19595 0.19795 Alpha virt. eigenvalues -- 0.19984 0.20306 0.20540 0.20665 0.21005 Alpha virt. eigenvalues -- 0.21162 0.21629 0.21851 0.22223 0.22451 Alpha virt. eigenvalues -- 0.22678 0.22709 0.22924 0.23302 0.23368 Alpha virt. eigenvalues -- 0.23740 0.23902 0.24024 0.24214 0.24427 Alpha virt. eigenvalues -- 0.24854 0.25010 0.25223 0.25700 0.25743 Alpha virt. eigenvalues -- 0.25877 0.26118 0.26376 0.26558 0.26860 Alpha virt. eigenvalues -- 0.27090 0.27304 0.27521 0.27954 0.28242 Alpha virt. eigenvalues -- 0.28460 0.28675 0.28868 0.29118 0.29350 Alpha virt. eigenvalues -- 0.29955 0.30018 0.30292 0.30434 0.30719 Alpha virt. eigenvalues -- 0.30987 0.31122 0.31327 0.31676 0.32112 Alpha virt. eigenvalues -- 0.32411 0.32744 0.33251 0.33377 0.33846 Alpha virt. eigenvalues -- 0.34171 0.34558 0.34709 0.34976 0.35219 Alpha virt. eigenvalues -- 0.35738 0.36066 0.36128 0.36673 0.36885 Alpha virt. eigenvalues -- 0.37141 0.37325 0.37919 0.38440 0.38873 Alpha virt. eigenvalues -- 0.38993 0.39775 0.40179 0.40488 0.40877 Alpha virt. eigenvalues -- 0.41496 0.41822 0.42144 0.42758 0.43180 Alpha virt. eigenvalues -- 0.43476 0.43778 0.44164 0.44438 0.45314 Alpha virt. eigenvalues -- 0.45571 0.45862 0.46788 0.47202 0.47822 Alpha virt. eigenvalues -- 0.48618 0.49012 0.49901 0.50489 0.51030 Alpha virt. eigenvalues -- 0.52192 0.52468 0.53005 0.53499 0.54264 Alpha virt. eigenvalues -- 0.54440 0.55261 0.56054 0.56513 0.57109 Alpha virt. eigenvalues -- 0.57173 0.57392 0.58722 0.59109 0.59548 Alpha virt. eigenvalues -- 0.59782 0.60189 0.60351 0.60691 0.61394 Alpha virt. eigenvalues -- 0.61617 0.62157 0.62389 0.62811 0.62892 Alpha virt. eigenvalues -- 0.63244 0.63684 0.64164 0.64410 0.64570 Alpha virt. eigenvalues -- 0.65160 0.65918 0.66380 0.66698 0.67399 Alpha virt. eigenvalues -- 0.67634 0.68030 0.68561 0.68802 0.69331 Alpha virt. eigenvalues -- 0.69642 0.70146 0.70697 0.70956 0.71203 Alpha virt. eigenvalues -- 0.71623 0.71979 0.72345 0.73120 0.74114 Alpha virt. eigenvalues -- 0.74387 0.74761 0.75106 0.75430 0.76436 Alpha virt. eigenvalues -- 0.76988 0.77155 0.77779 0.78111 0.78785 Alpha virt. eigenvalues -- 0.79359 0.79963 0.80168 0.80673 0.81337 Alpha virt. eigenvalues -- 0.81719 0.82522 0.82936 0.84016 0.84350 Alpha virt. eigenvalues -- 0.84829 0.85894 0.86897 0.87025 0.87504 Alpha virt. eigenvalues -- 0.88108 0.88237 0.88623 0.89097 0.89233 Alpha virt. eigenvalues -- 0.89911 0.90140 0.90569 0.90862 0.91595 Alpha virt. eigenvalues -- 0.92038 0.92846 0.93312 0.93788 0.94473 Alpha virt. eigenvalues -- 0.94957 0.95287 0.95426 0.95951 0.96569 Alpha virt. eigenvalues -- 0.96826 0.97182 0.97950 0.98237 0.98511 Alpha virt. eigenvalues -- 0.99652 1.00082 1.00676 1.00879 1.01812 Alpha virt. eigenvalues -- 1.02041 1.02662 1.03068 1.04186 1.04530 Alpha virt. eigenvalues -- 1.05023 1.05197 1.06089 1.06339 1.06791 Alpha virt. eigenvalues -- 1.07595 1.07985 1.08783 1.08915 1.11019 Alpha virt. eigenvalues -- 1.11274 1.12077 1.12920 1.13301 1.14181 Alpha virt. eigenvalues -- 1.14668 1.14890 1.16644 1.18614 1.19085 Alpha virt. eigenvalues -- 1.19695 1.20948 1.22624 1.23136 1.24018 Alpha virt. eigenvalues -- 1.26099 1.26633 1.27022 1.27588 1.28840 Alpha virt. eigenvalues -- 1.29340 1.31253 1.31313 1.31889 1.32659 Alpha virt. eigenvalues -- 1.34186 1.35291 1.36696 1.37487 1.38553 Alpha virt. eigenvalues -- 1.39710 1.40552 1.41397 1.43998 1.45164 Alpha virt. eigenvalues -- 1.45429 1.45896 1.46728 1.47016 1.47658 Alpha virt. eigenvalues -- 1.48463 1.48876 1.49079 1.50256 1.51141 Alpha virt. eigenvalues -- 1.51515 1.52588 1.52726 1.54032 1.54336 Alpha virt. eigenvalues -- 1.54498 1.55607 1.56698 1.57839 1.59222 Alpha virt. eigenvalues -- 1.59386 1.59406 1.60367 1.60793 1.61880 Alpha virt. eigenvalues -- 1.62328 1.63484 1.63792 1.63894 1.64773 Alpha virt. eigenvalues -- 1.65784 1.66517 1.66970 1.67847 1.68437 Alpha virt. eigenvalues -- 1.69019 1.69308 1.70390 1.71082 1.71980 Alpha virt. eigenvalues -- 1.72929 1.73339 1.73616 1.74003 1.74432 Alpha virt. eigenvalues -- 1.74669 1.75307 1.75645 1.76839 1.78467 Alpha virt. eigenvalues -- 1.79286 1.79906 1.80301 1.82244 1.83068 Alpha virt. eigenvalues -- 1.83203 1.83849 1.85600 1.86088 1.87685 Alpha virt. eigenvalues -- 1.88169 1.89851 1.89963 1.91890 1.92403 Alpha virt. eigenvalues -- 1.93170 1.93513 1.93789 1.94297 1.95147 Alpha virt. eigenvalues -- 1.95572 1.95827 1.96877 1.97735 1.98217 Alpha virt. eigenvalues -- 1.98966 1.99660 2.01326 2.02257 2.03209 Alpha virt. eigenvalues -- 2.04014 2.04183 2.06225 2.06483 2.07099 Alpha virt. eigenvalues -- 2.07504 2.07696 2.08291 2.08824 2.09581 Alpha virt. eigenvalues -- 2.10086 2.11173 2.11665 2.12980 2.14449 Alpha virt. eigenvalues -- 2.15406 2.18880 2.19867 2.21890 2.22354 Alpha virt. eigenvalues -- 2.23454 2.24925 2.25819 2.28186 2.28853 Alpha virt. eigenvalues -- 2.29623 2.29907 2.31053 2.31836 2.32077 Alpha virt. eigenvalues -- 2.33968 2.34851 2.37753 2.38810 2.38973 Alpha virt. eigenvalues -- 2.40883 2.41823 2.42322 2.43281 2.43980 Alpha virt. eigenvalues -- 2.45137 2.45764 2.47564 2.50476 2.52218 Alpha virt. eigenvalues -- 2.56997 2.58180 2.59094 2.59265 2.59534 Alpha virt. eigenvalues -- 2.60516 2.61005 2.61439 2.62478 2.63258 Alpha virt. eigenvalues -- 2.64568 2.66018 2.66444 2.67014 2.67186 Alpha virt. eigenvalues -- 2.68200 2.69015 2.69352 2.70952 2.71354 Alpha virt. eigenvalues -- 2.71423 2.72373 2.73640 2.73888 2.76040 Alpha virt. eigenvalues -- 2.76349 2.76728 2.78112 2.78388 2.79069 Alpha virt. eigenvalues -- 2.79242 2.79707 2.81025 2.82516 2.82871 Alpha virt. eigenvalues -- 2.83676 2.84927 2.85248 2.86624 2.87343 Alpha virt. eigenvalues -- 2.88482 2.88632 2.89535 2.90736 2.91882 Alpha virt. eigenvalues -- 2.92063 2.93040 2.95102 2.96414 2.96608 Alpha virt. eigenvalues -- 2.97037 2.98827 2.99519 3.01405 3.01775 Alpha virt. eigenvalues -- 3.04293 3.06239 3.06316 3.07028 3.07818 Alpha virt. eigenvalues -- 3.09706 3.10535 3.11529 3.11777 3.12717 Alpha virt. eigenvalues -- 3.13233 3.14887 3.17542 3.19026 3.19129 Alpha virt. eigenvalues -- 3.19636 3.20491 3.24101 3.25758 3.26550 Alpha virt. eigenvalues -- 3.31062 3.33600 3.35821 3.38672 3.41927 Alpha virt. eigenvalues -- 3.42184 3.45474 3.46964 3.50690 3.51425 Alpha virt. eigenvalues -- 3.53654 3.56590 3.56810 3.60756 3.63748 Alpha virt. eigenvalues -- 3.66255 3.66800 3.67084 3.71326 3.74693 Alpha virt. eigenvalues -- 3.78518 3.80301 3.81264 3.82948 3.84497 Alpha virt. eigenvalues -- 3.85661 3.86740 3.89246 3.89967 3.91279 Alpha virt. eigenvalues -- 3.93221 3.94774 3.95387 3.96645 3.96726 Alpha virt. eigenvalues -- 3.98895 3.99920 4.01682 4.04033 4.05187 Alpha virt. eigenvalues -- 4.07801 4.10787 4.12205 4.13278 4.14463 Alpha virt. eigenvalues -- 4.17346 4.19267 4.23420 4.28778 4.42175 Alpha virt. eigenvalues -- 4.46842 4.55162 4.60196 4.63793 4.80080 Alpha virt. eigenvalues -- 4.81558 4.81900 4.84733 4.86581 5.06961 Alpha virt. eigenvalues -- 5.11489 5.19970 5.42960 5.44819 5.69941 Alpha virt. eigenvalues -- 6.34376 6.41511 6.45217 6.52629 6.68501 Alpha virt. eigenvalues -- 6.78031 8.01467 17.24805 17.48351 17.51609 Alpha virt. eigenvalues -- 23.51126 23.57578 23.68811 23.75968 23.79253 Alpha virt. eigenvalues -- 23.86532 23.87296 23.90841 23.92470 23.93230 Alpha virt. eigenvalues -- 23.93354 23.94326 23.97958 24.00301 24.05774 Alpha virt. eigenvalues -- 24.06354 24.08471 24.09274 24.15175 24.16505 Alpha virt. eigenvalues -- 24.44238 35.47023 35.52973 35.62340 35.67653 Alpha virt. eigenvalues -- 35.87620 49.95848 66.80181 66.84579 189.19261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.130776 -0.000242 -0.001160 0.094197 -0.102111 -0.001990 2 F -0.000242 9.199380 0.000458 -0.000116 0.002267 0.000191 3 F -0.001160 0.000458 9.140226 -0.002321 -0.001306 -0.000163 4 O 0.094197 -0.000116 -0.002321 7.922546 0.200909 0.003444 5 H -0.102111 0.002267 -0.001306 0.200909 0.548016 -0.000719 6 N -0.001990 0.000191 -0.000163 0.003444 -0.000719 6.681063 7 N 0.008818 0.000313 -0.007760 0.014999 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-0.081730 -0.015288 17 C 0.000002 -0.006110 -0.013930 -0.035215 -0.315977 -0.027320 18 C 0.000000 -0.004526 0.000593 -0.088596 0.653362 0.004190 19 C -0.000007 0.004517 -0.003087 0.058641 -0.226957 0.130781 20 C -0.000009 -0.003465 0.010460 0.105969 0.192704 0.180091 21 C -0.003729 0.001107 0.011105 0.062410 -0.003382 0.247641 22 C 0.051494 0.000743 -0.000892 0.041368 -0.003454 0.100005 23 C -0.018350 0.000034 -0.002781 0.001823 0.000082 -0.030039 24 C 0.356049 0.000035 0.001548 -0.009475 -0.000156 -0.092074 25 C -2.116280 0.000001 0.000202 -0.001224 0.000066 0.058853 26 C -1.758970 0.000000 -0.000009 -0.000645 0.000016 0.007304 27 C 1.612437 -0.000000 0.000002 -0.000096 0.000002 0.005772 28 C -12.328196 0.000000 -0.000001 0.000043 0.000001 -0.001010 29 C -0.496796 0.000000 -0.000011 0.000098 -0.000016 -0.039271 30 C -0.293655 0.000001 0.000021 0.001032 -0.000036 -0.026891 31 C 23.722316 0.000000 0.000000 0.000002 -0.000000 -0.001028 32 H 0.000000 0.471184 0.000512 -0.000464 -0.000191 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-0.000158 -0.005010 6 N 0.000003 -0.000000 -0.000000 -0.000000 0.000002 0.008027 7 N 0.000034 -0.000004 0.000000 0.000000 -0.000010 0.008744 8 N 0.000169 -0.000031 0.000000 -0.000002 0.000129 -0.046459 9 N -0.013923 0.005476 -0.000098 -0.000549 0.008601 -0.006912 10 N 0.000028 -0.000589 0.001659 0.001483 -0.000663 -0.000000 11 C 0.000032 0.000000 -0.000000 -0.000000 0.000002 0.003719 12 C -0.000085 -0.000005 0.000000 -0.000000 0.000004 -0.016346 13 C -0.007283 0.001478 -0.000038 0.000058 0.000160 0.275461 14 C 0.005132 -0.004224 0.000400 0.000901 -0.009821 -0.046836 15 C -0.009191 0.001135 -0.000030 0.000291 -0.006417 -0.131292 16 C 0.004588 -0.000696 0.000011 0.000014 -0.000614 0.003998 17 C 0.001104 -0.000160 0.000002 0.000021 -0.000775 0.018583 18 C -0.000128 0.000026 -0.000001 -0.000012 0.000009 -0.009673 19 C 0.000547 -0.000181 0.000007 -0.000130 0.002323 0.015544 20 C 0.000998 -0.000077 -0.000003 -0.000318 0.004175 -0.016475 21 C 0.004344 0.005161 -0.000222 0.002201 -0.003475 0.170878 22 C 0.190241 -0.096219 0.009093 0.003812 -0.022676 0.118690 23 C 0.660074 -0.078244 0.016968 0.005627 0.002673 0.002092 24 C -0.271772 0.005780 0.006237 0.002945 0.024584 0.020058 25 C -0.089084 -0.038341 0.072544 0.047430 -0.080967 -0.000597 26 C -0.003868 0.529130 -0.030307 0.028151 -0.014868 0.000327 27 C 0.047801 0.010341 0.256963 0.055412 -0.036903 -0.000271 28 C 0.000629 -0.001713 -0.002926 -0.034117 -0.044902 -0.000091 29 C -0.004487 -0.049183 0.084366 0.299277 0.054965 -0.000347 30 C -0.080307 0.015626 0.011172 -0.027917 0.431538 -0.001756 31 C 0.003342 0.040460 -0.133054 -0.088124 0.036784 0.000013 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000857 33 H -0.000249 0.000020 -0.000000 -0.000000 0.000006 0.001766 34 H 0.000654 -0.000070 -0.000000 -0.000004 0.000106 0.007593 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.000989 36 H 0.000960 -0.000407 0.000027 0.000898 -0.010703 -0.030064 37 H 0.434575 -0.037399 0.005793 -0.000409 0.001982 0.000074 38 H -0.037399 0.581386 -0.036583 0.003647 -0.006901 -0.000028 39 H 0.005793 -0.036583 0.490303 -0.003795 0.003534 0.000000 40 H -0.000409 0.003647 -0.003795 0.487475 -0.025918 -0.000017 41 H 0.001982 -0.006901 0.003534 -0.025918 0.495669 0.000501 42 H 0.000074 -0.000028 0.000000 -0.000017 0.000501 0.475481 43 H 0.000111 0.000172 -0.000006 0.000040 -0.000710 -0.028536 43 1 S -0.044924 2 F 0.000010 3 F 0.009234 4 O 0.004696 5 H 0.005038 6 N -0.000128 7 N -0.007240 8 N -0.012576 9 N 0.005638 10 N 0.000000 11 C -0.004499 12 C -0.001081 13 C 0.478220 14 C 0.121216 15 C -0.024841 16 C 0.025581 17 C 0.022547 18 C -0.001118 19 C -0.025894 20 C -0.093315 21 C -0.109122 22 C -0.066894 23 C 0.052036 24 C -0.059642 25 C -0.002631 26 C 0.000326 27 C 0.000506 28 C -0.000117 29 C 0.000343 30 C -0.003329 31 C 0.000011 32 H 0.000533 33 H -0.009333 34 H -0.004956 35 H 0.000255 36 H -0.002381 37 H 0.000111 38 H 0.000172 39 H -0.000006 40 H 0.000040 41 H -0.000710 42 H -0.028536 43 H 0.500199 Mulliken charges: 1 1 S -0.426365 2 F -0.197355 3 F -0.128056 4 O -0.176509 5 H 0.264373 6 N -0.233010 7 N -0.138962 8 N 0.128374 9 N 0.295381 10 N -0.236395 11 C -0.109392 12 C 0.043323 13 C -0.687788 14 C 0.869834 15 C 1.332849 16 C -0.161612 17 C -0.578194 18 C 0.091599 19 C -0.625514 20 C -0.960904 21 C -0.469470 22 C 0.191125 23 C 0.785758 24 C -0.893781 25 C 0.884194 26 C -0.611737 27 C -0.752282 28 C 2.170165 29 C -0.504028 30 C -0.251306 31 C -1.790272 32 H 0.203582 33 H 0.208857 34 H 0.198194 35 H 0.223223 36 H 0.315587 37 H 0.422062 38 H 0.098264 39 H 0.249529 40 H 0.242480 41 H 0.190513 42 H 0.247105 43 H 0.276560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.426365 2 F -0.197355 3 F -0.128056 4 O 0.087865 6 N -0.233010 7 N -0.138962 8 N 0.128374 9 N 0.295381 10 N -0.236395 11 C 0.094190 12 C 0.252180 13 C -0.164123 14 C 0.869834 15 C 1.332849 16 C 0.036582 17 C -0.578194 18 C 0.314821 19 C -0.625514 20 C -0.960904 21 C -0.153883 22 C 0.191125 23 C 1.207821 24 C -0.893781 25 C 0.884194 26 C -0.513473 27 C -0.502754 28 C 2.170165 29 C -0.261548 30 C -0.060793 31 C -1.790272 APT charges: 1 1 S 0.786795 2 F -0.913912 3 F -0.425092 4 O -0.564979 5 H 0.249925 6 N -0.660967 7 N -0.335727 8 N -0.446176 9 N 0.294481 10 N -0.683500 11 C 0.308652 12 C 0.475794 13 C 0.661492 14 C -0.211978 15 C 0.570430 16 C -0.292212 17 C 0.903950 18 C 0.715159 19 C -1.276196 20 C 0.141275 21 C 1.017747 22 C -0.418354 23 C -0.779015 24 C -0.295770 25 C 0.069982 26 C -0.141674 27 C 0.037455 28 C -0.053635 29 C -0.075915 30 C -0.202217 31 C 0.576152 32 H 0.088667 33 H 0.128017 34 H 0.120006 35 H -0.080011 36 H 0.098529 37 H 0.204623 38 H 0.106977 39 H 0.066152 40 H 0.072212 41 H 0.111874 42 H 0.059406 43 H -0.008422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.786795 2 F -0.913912 3 F -0.425092 4 O -0.315055 6 N -0.660967 7 N -0.335727 8 N -0.446176 9 N 0.294481 10 N -0.683500 11 C 0.397319 12 C 0.603811 13 C 0.712476 14 C -0.211978 15 C 0.570430 16 C -0.172206 17 C 0.903950 18 C 0.635148 19 C -1.276196 20 C 0.141275 21 C 1.116276 22 C -0.418354 23 C -0.574392 24 C -0.295770 25 C 0.069982 26 C -0.034697 27 C 0.103608 28 C -0.053635 29 C -0.003703 30 C -0.090343 31 C 0.576152 Electronic spatial extent (au): = 102066.0289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9556 Y= -14.4752 Z= 13.0859 Tot= 19.5368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2530 YY= -408.7774 ZZ= -111.5707 XY= -12.4910 XZ= 51.4268 YZ= -11.7023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.9474 YY= -172.5770 ZZ= 124.6296 XY= -12.4910 XZ= 51.4268 YZ= -11.7023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.2684 YYY= -6956.7232 ZZZ= -4585.7000 XYY= -658.9728 XXY= -1454.9939 XXZ= -1150.3070 XZZ= 193.4541 YZZ= -1954.2508 YYZ= -2089.0812 XYZ= 243.6720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8205.8918 YYYY= -97683.4156 ZZZZ= -107650.5392 XXXY= -8608.9355 XXXZ= -5484.5980 YYYX= -12286.0647 YYYZ= -40721.7103 ZZZX= 140.7081 ZZZY= -48950.1993 XXYY= -13099.1766 XXZZ= -12434.3107 YYZZ= -34469.2427 XXYZ= -9139.0727 YYXZ= -1054.5342 ZZXY= 616.4630 N-N= 2.788564144138D+03 E-N=-9.688677506900D+03 KE= 1.749226191127D+03 Exact polarizability: 305.939 -75.029 687.653 23.762-410.5581363.578 Approx polarizability: 372.041-159.4841189.168 147.379-897.7251966.003 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 --- -3.1093 -0.0009 0.0005 0.0010 1.4399 6.8383 Low frequencies --- 13.8936 20.9086 27.8094 Diagonal vibrational polarizability: 413.2610142 299.8009980 592.7591600 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 -- 13.7317 20.7136 27.7275 Red. masses -- 9.4182 4.1788 7.7553 Frc consts -- 0.0010 0.0011 0.0035 IR Inten -- 1.5591 0.1428 5.7852 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.05 -0.01 -0.01 0.18 0.06 0.03 2 9 -0.18 0.03 0.26 0.01 -0.07 -0.00 0.06 0.03 -0.10 3 9 0.15 -0.03 -0.02 -0.04 -0.00 -0.00 -0.07 0.06 -0.00 4 8 0.11 -0.02 0.00 0.04 -0.01 0.00 -0.07 0.06 0.01 5 1 0.11 -0.02 0.02 0.04 -0.02 -0.02 -0.08 0.07 0.07 6 7 -0.07 0.00 -0.14 0.05 0.06 0.00 -0.07 -0.17 0.08 7 7 -0.03 -0.00 -0.10 0.00 0.05 0.01 -0.09 -0.12 -0.06 8 7 0.03 -0.01 -0.10 0.02 0.04 0.01 -0.06 -0.05 0.01 9 7 0.12 -0.01 0.00 -0.01 -0.01 -0.00 0.04 0.05 0.02 10 7 -0.25 0.04 -0.10 0.08 0.02 0.01 -0.21 -0.12 0.00 11 6 -0.09 0.01 -0.13 0.02 0.06 0.01 -0.09 -0.19 -0.02 12 6 -0.00 -0.01 -0.12 0.05 0.05 0.00 -0.05 -0.08 0.09 13 6 0.10 -0.02 -0.07 0.01 0.03 0.01 -0.05 0.04 -0.02 14 6 0.11 -0.02 0.00 0.01 -0.00 0.00 -0.06 0.06 -0.01 15 6 0.05 -0.01 0.06 -0.00 -0.02 0.00 -0.04 0.06 -0.02 16 6 -0.04 0.00 0.13 0.01 -0.04 0.00 -0.00 0.05 -0.05 17 6 -0.10 0.02 0.19 -0.00 -0.05 -0.00 0.02 0.04 -0.08 18 6 -0.08 0.02 0.19 -0.03 -0.05 -0.00 0.02 0.04 -0.09 19 6 0.01 0.00 0.12 -0.04 -0.03 -0.00 -0.01 0.04 -0.06 20 6 0.07 -0.01 0.06 -0.03 -0.02 -0.00 -0.04 0.05 -0.03 21 6 0.16 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.07 -0.00 22 6 0.13 -0.02 0.01 -0.01 -0.01 -0.00 0.05 0.06 0.02 23 6 0.04 -0.01 -0.00 -0.07 -0.01 -0.02 0.21 0.04 0.04 24 6 0.06 -0.00 -0.01 -0.04 -0.00 -0.01 0.12 0.03 0.03 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.00 0.09 0.01 0.03 26 6 -0.09 0.01 -0.03 -0.23 -0.02 -0.05 -0.05 -0.02 -0.01 27 6 -0.15 0.02 -0.05 -0.21 -0.02 -0.05 -0.12 -0.05 -0.02 28 6 -0.12 0.02 -0.06 0.03 0.01 0.00 -0.04 -0.05 0.02 29 6 -0.01 0.02 -0.05 0.24 0.03 0.05 0.11 -0.01 0.07 30 6 0.05 0.01 -0.03 0.22 0.02 0.04 0.18 0.01 0.08 31 6 -0.19 0.03 -0.08 0.05 0.01 0.01 -0.13 -0.08 0.01 32 1 -0.14 0.01 -0.14 0.02 0.07 0.01 -0.11 -0.26 -0.05 33 1 0.03 -0.01 -0.13 0.07 0.04 -0.00 -0.04 -0.04 0.16 34 1 -0.06 0.00 0.13 0.03 -0.04 -0.00 0.01 0.05 -0.04 35 1 -0.13 0.03 0.26 -0.04 -0.06 -0.00 0.05 0.03 -0.12 36 1 0.20 -0.03 0.02 0.01 -0.01 0.00 -0.09 0.07 -0.02 37 1 0.00 -0.00 -0.01 -0.09 -0.01 -0.02 0.30 0.03 0.05 38 1 -0.12 0.00 -0.03 -0.42 -0.04 -0.09 -0.12 -0.03 -0.04 39 1 -0.23 0.02 -0.06 -0.38 -0.03 -0.08 -0.23 -0.08 -0.06 40 1 0.02 0.03 -0.06 0.43 0.05 0.09 0.18 -0.01 0.11 41 1 0.13 0.01 -0.02 0.38 0.04 0.08 0.29 0.04 0.12 42 1 0.11 -0.02 -0.08 -0.01 0.03 0.01 -0.05 0.04 -0.08 43 1 0.13 -0.03 -0.11 0.02 0.03 0.01 -0.05 0.08 0.02 4 5 6 A A A Frequencies -- 28.1050 41.2324 43.3346 Red. masses -- 7.5870 7.1814 9.2218 Frc consts -- 0.0035 0.0072 0.0102 IR Inten -- 0.8265 3.7680 4.3373 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.05 -0.07 -0.08 -0.02 -0.02 0.11 -0.13 0.03 2 9 -0.16 0.01 0.13 0.22 -0.01 -0.10 -0.05 0.17 -0.07 3 9 0.01 0.05 -0.07 -0.11 0.05 0.17 -0.09 -0.03 0.13 4 8 0.06 0.06 -0.02 0.08 0.01 0.00 -0.10 -0.05 -0.10 5 1 0.07 0.03 -0.06 0.09 0.00 -0.04 -0.11 -0.04 -0.02 6 7 0.27 -0.16 0.19 -0.03 -0.05 -0.02 0.20 0.03 0.07 7 7 -0.05 -0.11 -0.08 -0.24 -0.04 -0.14 -0.00 -0.00 0.06 8 7 0.07 -0.01 0.04 0.01 0.01 -0.05 -0.01 -0.02 0.04 9 7 -0.03 0.04 -0.04 0.07 -0.02 0.02 -0.04 -0.12 -0.03 10 7 0.08 -0.08 0.02 0.03 0.06 -0.02 -0.02 0.25 -0.15 11 6 0.07 -0.20 0.02 -0.25 -0.08 -0.12 0.12 0.03 0.08 12 6 0.26 -0.05 0.20 0.12 -0.00 0.03 0.12 -0.00 0.05 13 6 0.02 0.09 -0.01 0.06 0.04 -0.04 -0.08 -0.05 0.02 14 6 0.02 0.06 -0.03 0.07 0.01 0.02 -0.09 -0.05 -0.04 15 6 -0.01 0.04 -0.01 0.04 0.02 0.05 -0.07 0.00 -0.01 16 6 -0.06 0.03 0.04 0.13 0.01 -0.03 -0.05 0.06 -0.06 17 6 -0.11 0.02 0.07 0.11 0.00 -0.01 -0.06 0.12 -0.01 18 6 -0.12 0.02 0.06 -0.01 0.01 0.08 -0.08 0.12 0.09 19 6 -0.07 0.03 0.01 -0.10 0.02 0.16 -0.09 0.07 0.14 20 6 -0.02 0.04 -0.03 -0.06 0.02 0.13 -0.08 0.01 0.09 21 6 0.00 0.06 -0.03 0.10 -0.02 0.03 -0.10 -0.10 -0.03 22 6 -0.02 0.05 -0.04 0.05 -0.03 0.01 -0.03 -0.13 -0.02 23 6 -0.06 0.03 -0.07 -0.11 -0.02 -0.02 0.15 -0.11 0.04 24 6 -0.04 0.02 -0.05 -0.02 -0.02 -0.00 0.05 -0.11 0.00 25 6 -0.03 0.00 -0.04 -0.02 -0.01 -0.01 0.04 -0.06 -0.02 26 6 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 -0.01 0.02 27 6 0.03 -0.03 -0.04 0.02 0.02 0.01 -0.01 0.06 -0.00 28 6 0.02 -0.04 -0.01 -0.00 0.02 -0.02 0.02 0.07 -0.07 29 6 -0.02 -0.02 -0.00 -0.03 0.01 -0.03 0.06 0.02 -0.11 30 6 -0.04 -0.00 -0.02 -0.04 -0.01 -0.03 0.07 -0.05 -0.08 31 6 0.05 -0.06 0.00 0.01 0.04 -0.02 -0.00 0.16 -0.11 32 1 0.01 -0.29 -0.04 -0.43 -0.12 -0.18 0.16 0.04 0.09 33 1 0.40 0.01 0.32 0.32 0.03 0.11 0.14 -0.01 0.04 34 1 -0.06 0.03 0.04 0.23 0.00 -0.10 -0.04 0.06 -0.13 35 1 -0.16 0.01 0.10 -0.02 -0.00 0.09 -0.09 0.16 0.13 36 1 0.01 0.06 -0.02 0.15 -0.02 0.06 -0.17 -0.10 -0.01 37 1 -0.08 0.02 -0.09 -0.19 -0.02 -0.04 0.25 -0.11 0.07 38 1 0.02 -0.01 -0.07 0.03 0.00 0.02 -0.03 -0.02 0.07 39 1 0.06 -0.05 -0.04 0.04 0.03 0.02 -0.05 0.10 0.03 40 1 -0.03 -0.03 0.01 -0.05 0.01 -0.05 0.09 0.03 -0.17 41 1 -0.07 0.01 -0.01 -0.06 -0.02 -0.04 0.11 -0.09 -0.11 42 1 -0.02 0.12 -0.08 0.03 0.06 -0.08 -0.09 -0.05 0.06 43 1 0.03 0.17 0.05 0.11 0.08 -0.05 -0.11 -0.06 0.03 7 8 9 A A A Frequencies -- 57.4015 61.5480 84.0684 Red. masses -- 6.4158 9.6103 7.8541 Frc consts -- 0.0125 0.0214 0.0327 IR Inten -- 0.4218 0.6093 0.6317 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.03 -0.04 0.23 0.01 0.02 -0.05 -0.05 -0.09 2 9 0.05 -0.04 -0.03 0.04 -0.01 0.03 -0.03 -0.07 0.10 3 9 -0.13 0.05 0.07 -0.02 0.05 0.04 -0.02 0.10 -0.03 4 8 0.01 0.02 -0.00 0.07 0.04 0.01 0.10 0.09 0.03 5 1 0.02 0.03 -0.04 0.07 0.02 0.06 0.12 0.04 -0.04 6 7 -0.05 -0.09 -0.01 -0.17 -0.09 -0.00 -0.20 -0.05 0.12 7 7 0.30 -0.04 0.02 0.13 -0.04 -0.01 0.05 0.03 0.04 8 7 0.02 -0.03 -0.03 0.01 -0.00 0.00 0.02 0.09 0.10 9 7 0.10 0.03 0.00 -0.15 -0.01 -0.04 0.02 -0.10 0.04 10 7 -0.09 -0.04 -0.03 0.38 0.05 0.06 -0.06 0.23 -0.17 11 6 0.25 -0.08 0.03 0.02 -0.09 -0.01 -0.08 -0.06 0.06 12 6 -0.19 -0.06 -0.04 -0.17 -0.04 0.00 -0.14 0.05 0.14 13 6 0.02 0.02 -0.04 0.04 0.05 -0.01 0.01 0.17 0.07 14 6 0.03 0.02 -0.01 0.05 0.04 0.01 0.02 0.10 0.05 15 6 0.00 0.02 0.00 0.03 0.03 0.02 0.01 0.06 0.03 16 6 0.06 -0.00 -0.04 0.05 0.02 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.01 0.02 0.02 0.00 0.03 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.04 0.01 0.06 0.08 -0.03 -0.11 19 6 -0.20 0.01 0.14 -0.05 0.02 0.06 0.09 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.01 0.03 0.04 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.01 0.03 0.00 -0.01 0.04 0.05 22 6 0.04 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 23 6 -0.07 0.03 -0.04 0.10 -0.01 -0.01 -0.03 -0.12 -0.07 24 6 0.04 0.03 -0.01 -0.12 -0.02 -0.04 0.02 -0.14 -0.00 25 6 0.06 0.02 -0.01 -0.21 -0.03 -0.07 0.05 -0.14 0.00 26 6 0.07 0.01 -0.01 -0.23 -0.03 -0.07 0.05 -0.10 0.04 27 6 0.05 0.00 -0.01 -0.16 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.02 -0.00 -0.01 -0.08 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.03 0.01 -0.00 -0.14 -0.02 -0.05 0.06 -0.07 -0.08 30 6 0.05 0.02 -0.00 -0.21 -0.03 -0.07 0.06 -0.13 -0.05 31 6 -0.03 -0.02 -0.02 0.15 0.02 0.01 -0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.07 -0.12 -0.01 -0.09 -0.13 0.02 33 1 -0.43 -0.06 -0.08 -0.29 -0.02 0.01 -0.20 0.09 0.19 34 1 0.16 -0.01 -0.10 0.09 0.01 0.00 -0.06 0.03 0.15 35 1 -0.22 -0.03 0.16 -0.07 -0.01 0.09 0.13 -0.05 -0.17 36 1 0.11 0.02 0.01 -0.08 0.03 -0.00 -0.03 0.03 0.11 37 1 -0.14 0.03 -0.06 0.19 -0.02 0.00 -0.05 -0.14 -0.11 38 1 0.09 0.02 -0.02 -0.27 -0.04 -0.07 0.05 -0.10 0.07 39 1 0.05 -0.00 -0.02 -0.14 -0.02 -0.05 0.04 0.00 0.05 40 1 0.01 0.00 0.00 -0.09 -0.01 -0.05 0.07 -0.06 -0.13 41 1 0.04 0.02 0.00 -0.21 -0.03 -0.07 0.07 -0.17 -0.09 42 1 0.02 0.03 -0.09 0.03 0.07 -0.06 -0.04 0.20 -0.00 43 1 0.03 0.05 -0.01 0.06 0.09 0.02 0.04 0.25 0.12 10 11 12 A A A Frequencies -- 103.3621 124.6871 138.2931 Red. masses -- 6.8865 7.9362 9.3245 Frc consts -- 0.0433 0.0727 0.1051 IR Inten -- 4.3404 0.8592 6.2868 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.02 -0.07 0.06 -0.02 0.00 -0.04 2 9 -0.05 -0.00 0.02 -0.08 0.06 0.06 -0.14 0.01 0.09 3 9 -0.14 0.05 0.09 -0.12 -0.05 0.21 -0.19 -0.02 0.19 4 8 -0.03 0.02 0.00 0.20 -0.05 -0.07 -0.06 -0.03 -0.00 5 1 -0.04 0.02 0.08 0.22 -0.15 -0.07 -0.06 0.00 -0.05 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.02 -0.01 -0.15 0.07 0.02 -0.10 -0.01 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.09 -0.03 0.16 9 7 0.18 -0.03 0.09 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.21 0.05 0.16 -0.23 0.03 11 6 0.18 -0.03 -0.08 0.03 -0.06 -0.06 -0.13 0.05 0.12 12 6 0.01 0.00 -0.09 -0.05 0.04 0.01 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.14 -0.06 0.01 -0.08 0.13 14 6 -0.03 0.02 0.01 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.04 0.02 0.02 -0.03 -0.04 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.02 -0.05 17 6 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.02 18 6 0.13 -0.00 -0.17 0.15 0.01 -0.07 0.09 -0.01 -0.09 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.06 -0.01 -0.06 20 6 -0.04 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.03 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.04 0.05 -0.01 -0.02 22 6 0.15 -0.02 0.08 -0.13 -0.08 -0.05 0.16 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.01 0.05 0.01 0.03 -0.04 24 6 0.05 -0.03 0.06 -0.12 0.03 -0.04 0.15 0.04 -0.03 25 6 -0.02 -0.03 0.05 -0.03 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.09 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.10 0.09 -0.01 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.09 0.00 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.10 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.09 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.09 32 1 0.31 -0.05 -0.06 0.05 -0.13 -0.09 -0.22 0.09 0.11 33 1 -0.05 0.02 -0.08 -0.10 0.08 0.06 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.11 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 -0.00 -0.30 0.24 0.03 -0.15 0.15 -0.01 -0.14 36 1 0.17 -0.02 0.09 -0.13 -0.09 -0.03 0.08 -0.02 -0.03 37 1 -0.17 -0.03 -0.00 0.07 0.03 0.11 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.06 0.00 0.08 -0.03 0.03 0.07 -0.09 39 1 -0.09 -0.01 0.05 0.12 0.09 -0.01 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.06 -0.04 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.08 0.06 -0.20 -0.10 0.18 -0.15 0.04 -0.09 0.20 43 1 0.02 0.10 -0.15 0.12 0.26 -0.03 -0.08 -0.13 0.15 13 14 15 A A A Frequencies -- 149.3357 164.0188 172.1154 Red. masses -- 8.3329 9.0029 9.1859 Frc consts -- 0.1095 0.1427 0.1603 IR Inten -- 12.8262 19.7146 0.7353 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.12 -0.04 0.01 0.08 -0.09 2 9 -0.01 -0.10 0.17 -0.13 0.14 -0.07 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.14 0.14 -0.20 0.03 4 8 -0.16 0.03 0.12 0.15 -0.07 0.03 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.14 0.21 -0.17 -0.21 0.04 -0.05 0.02 6 7 0.10 0.03 -0.09 -0.06 -0.01 0.02 0.07 0.01 0.09 7 7 -0.06 -0.06 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.04 8 7 -0.04 -0.14 -0.03 0.07 0.05 0.02 -0.19 0.06 -0.03 9 7 -0.18 0.07 -0.04 0.03 0.12 -0.01 0.01 0.03 0.02 10 7 -0.09 0.11 -0.13 0.05 0.32 -0.07 0.04 -0.15 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.02 0.08 -0.00 0.03 12 6 0.05 -0.09 -0.11 0.00 0.03 0.04 -0.10 0.05 0.05 13 6 0.01 -0.19 0.01 0.02 0.07 -0.00 -0.11 0.09 -0.02 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 -0.06 0.01 0.09 15 6 0.04 0.03 0.06 -0.01 -0.15 -0.08 -0.15 -0.08 0.16 16 6 0.07 -0.00 0.07 -0.03 -0.09 -0.11 -0.19 -0.07 0.19 17 6 0.06 -0.04 0.06 -0.02 0.00 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.03 0.05 0.01 0.01 0.06 -0.02 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.05 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.02 -0.10 0.11 21 6 0.01 0.11 0.01 -0.04 0.03 -0.07 -0.01 0.10 0.05 22 6 -0.09 0.11 -0.03 -0.02 0.11 -0.02 -0.01 0.07 0.01 23 6 0.02 0.04 -0.09 0.05 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.10 0.02 -0.07 0.06 0.10 -0.00 0.03 -0.01 -0.03 25 6 -0.05 -0.03 -0.05 0.05 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.05 -0.06 0.03 -0.06 -0.03 0.02 0.00 -0.06 27 6 0.10 -0.07 -0.03 -0.04 -0.16 -0.00 0.00 0.04 -0.09 28 6 0.11 -0.07 -0.01 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.08 -0.05 0.01 -0.07 -0.12 0.13 0.02 0.04 -0.14 30 6 0.00 -0.03 -0.01 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.04 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.03 0.14 0.05 -0.06 -0.05 -0.04 0.20 -0.04 0.05 33 1 0.10 -0.14 -0.18 0.00 0.05 0.06 -0.16 0.07 0.07 34 1 0.08 -0.00 0.10 -0.08 -0.09 -0.15 -0.26 -0.07 0.20 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.01 0.01 36 1 0.04 0.11 -0.02 -0.05 0.04 -0.14 0.02 0.09 0.04 37 1 0.11 0.02 -0.10 0.07 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.05 -0.09 0.06 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.13 -0.08 -0.04 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.11 -0.05 0.04 -0.10 -0.13 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.02 -0.01 -0.00 0.05 0.16 0.05 -0.04 -0.15 42 1 0.16 -0.23 0.08 -0.06 0.09 -0.03 -0.16 0.11 -0.08 43 1 -0.05 -0.31 -0.04 0.05 0.13 0.03 -0.02 0.15 -0.04 16 17 18 A A A Frequencies -- 186.6657 220.0175 235.2842 Red. masses -- 7.4156 7.1491 6.8355 Frc consts -- 0.1522 0.2039 0.2229 IR Inten -- 6.4027 11.8267 7.5062 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.06 0.12 -0.00 0.06 -0.10 2 9 0.05 -0.07 0.10 0.14 -0.06 -0.03 0.05 0.04 -0.13 3 9 0.01 0.07 0.03 0.02 0.09 -0.04 -0.06 0.00 -0.03 4 8 0.01 0.01 -0.02 0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.05 -0.04 -0.05 0.13 0.09 -0.03 -0.04 6 7 0.04 -0.01 -0.04 -0.03 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 0.07 8 7 -0.03 -0.01 -0.05 0.05 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.14 -0.01 -0.04 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.01 0.06 0.04 0.12 -0.14 -0.01 -0.04 0.10 11 6 0.03 -0.01 -0.04 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.01 0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.00 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.02 -0.10 0.05 0.13 -0.13 0.00 0.09 16 6 0.07 0.02 0.04 -0.19 0.05 0.22 -0.26 0.02 0.17 17 6 0.05 -0.01 0.04 -0.05 0.01 0.08 -0.10 0.01 0.03 18 6 0.03 -0.01 0.02 0.02 0.01 -0.02 0.00 0.01 -0.06 19 6 0.03 0.01 0.01 -0.00 0.02 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.05 0.06 -0.10 0.00 0.03 21 6 -0.11 -0.01 -0.03 0.04 -0.10 -0.03 0.07 0.03 0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.07 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.00 0.08 -0.04 0.09 0.08 0.07 -0.04 -0.06 24 6 0.18 0.00 0.04 0.00 0.13 -0.04 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.02 -0.17 -0.02 -0.01 0.10 27 6 -0.14 0.00 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.09 28 6 -0.22 -0.00 -0.05 -0.01 -0.16 -0.04 -0.02 0.08 0.04 29 6 -0.12 -0.01 -0.04 -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 -0.06 0.02 31 6 -0.11 0.00 -0.02 0.01 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.01 -0.04 -0.05 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.01 0.02 0.22 -0.11 -0.11 34 1 0.09 0.02 0.04 -0.24 0.05 0.27 -0.35 0.02 0.22 35 1 0.00 -0.03 0.04 0.11 -0.01 -0.12 0.12 0.01 -0.19 36 1 -0.08 -0.01 -0.01 0.07 -0.10 -0.02 0.14 0.03 -0.01 37 1 0.54 0.00 0.15 -0.06 0.15 0.15 0.16 -0.07 -0.08 38 1 0.15 0.01 0.07 0.09 0.05 -0.28 -0.03 -0.02 0.17 39 1 -0.22 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.19 0.01 0.03 -0.08 41 1 0.18 -0.00 0.02 -0.00 0.19 0.08 0.02 -0.09 -0.01 42 1 0.02 0.00 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.04 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.04 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 270.6324 282.7198 288.7140 Red. masses -- 11.6736 6.0135 6.4467 Frc consts -- 0.5037 0.2832 0.3166 IR Inten -- 3.6263 6.4793 3.8961 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.19 -0.12 -0.02 0.03 -0.07 0.03 -0.04 2 9 -0.13 0.20 -0.13 -0.00 -0.03 0.01 -0.01 0.04 -0.02 3 9 -0.10 0.12 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.05 4 8 0.12 0.02 0.49 -0.19 0.04 0.05 0.29 -0.08 -0.05 5 1 0.21 -0.04 0.03 -0.22 0.18 -0.00 0.36 -0.29 -0.23 6 7 0.02 0.01 -0.10 -0.05 -0.03 -0.00 0.07 0.04 0.01 7 7 0.03 -0.04 0.02 0.11 0.05 -0.09 -0.15 -0.06 0.12 8 7 0.06 -0.08 -0.01 0.14 0.10 -0.01 -0.20 -0.12 0.02 9 7 -0.11 -0.01 0.04 0.05 0.00 0.02 0.09 0.02 0.02 10 7 0.07 -0.05 -0.16 -0.11 -0.02 -0.06 -0.10 -0.01 -0.02 11 6 -0.01 0.02 -0.03 -0.02 -0.04 -0.08 0.02 0.05 0.11 12 6 0.07 -0.06 -0.09 0.07 0.07 0.03 -0.10 -0.09 -0.03 13 6 0.10 -0.01 0.01 0.01 0.03 -0.02 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.02 0.01 -0.00 0.04 -0.04 0.01 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.01 -0.01 -0.08 0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.02 0.02 -0.08 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 18 6 -0.05 0.02 -0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.01 20 6 -0.04 -0.01 -0.07 -0.00 -0.01 -0.00 0.00 0.01 -0.00 21 6 0.05 0.07 0.13 0.06 0.00 0.03 -0.01 -0.04 -0.02 22 6 -0.05 -0.02 0.07 -0.03 -0.01 0.00 -0.00 0.01 -0.00 23 6 -0.03 0.00 0.16 0.27 0.01 0.11 0.19 0.02 0.03 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.01 -0.00 -0.10 0.00 -0.02 -0.07 -0.00 -0.02 26 6 0.06 -0.04 -0.06 -0.16 -0.02 -0.06 -0.14 -0.01 -0.03 27 6 0.02 -0.06 -0.08 0.01 -0.02 -0.02 -0.00 0.00 -0.00 28 6 -0.01 -0.06 -0.14 0.18 -0.00 0.02 0.14 0.01 0.04 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.00 -0.00 0.01 30 6 0.06 0.02 -0.06 -0.17 -0.01 -0.05 -0.14 -0.01 -0.03 31 6 0.00 -0.07 -0.16 0.17 -0.01 0.01 0.13 0.01 0.04 32 1 -0.05 0.07 -0.02 -0.08 -0.10 -0.12 0.11 0.13 0.17 33 1 0.11 -0.10 -0.13 0.09 0.11 0.10 -0.13 -0.13 -0.11 34 1 -0.02 -0.01 -0.06 0.02 -0.01 -0.03 -0.03 0.02 0.02 35 1 -0.07 0.01 -0.04 0.00 -0.00 0.00 0.00 0.01 -0.02 36 1 0.03 0.06 0.21 0.20 -0.01 0.09 0.04 -0.03 -0.06 37 1 0.01 0.04 0.22 0.47 0.02 0.18 0.29 0.01 0.05 38 1 0.09 -0.02 -0.09 -0.27 -0.03 -0.09 -0.22 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.01 41 1 0.09 -0.01 -0.08 -0.26 -0.02 -0.07 -0.21 -0.02 -0.04 42 1 0.16 -0.01 -0.07 -0.04 0.03 0.06 0.02 -0.02 -0.09 43 1 0.11 0.00 0.02 0.01 0.02 -0.03 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 307.9921 341.9175 357.3801 Red. masses -- 9.9326 8.3198 4.3456 Frc consts -- 0.5551 0.5731 0.3270 IR Inten -- 12.1636 36.4540 21.8459 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.02 0.07 -0.05 -0.02 -0.01 -0.00 2 9 0.00 0.03 -0.02 -0.05 0.15 -0.06 -0.07 0.06 -0.05 3 9 -0.02 0.04 -0.02 -0.05 0.32 -0.10 0.00 -0.09 -0.02 4 8 -0.06 0.02 0.33 -0.11 -0.27 0.03 -0.02 0.11 -0.16 5 1 0.03 0.07 -0.26 -0.13 -0.20 0.06 -0.09 0.22 0.17 6 7 0.01 0.01 0.03 -0.04 -0.02 0.10 0.02 0.01 0.06 7 7 -0.03 0.01 0.02 0.03 0.09 -0.10 -0.07 0.01 0.04 8 7 -0.03 0.01 0.01 0.00 0.15 -0.02 -0.09 0.00 0.01 9 7 0.04 -0.12 -0.19 -0.05 0.05 -0.01 -0.12 -0.01 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.01 0.02 0.03 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.03 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.03 0.12 0.10 -0.07 0.00 0.04 13 6 0.01 0.01 0.00 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.03 0.04 0.02 0.00 -0.26 0.02 0.09 0.06 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.02 16 6 -0.02 -0.00 0.02 0.02 -0.06 0.03 0.03 -0.04 -0.02 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 0.01 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.07 0.03 0.01 -0.05 -0.03 19 6 -0.01 0.02 -0.01 0.03 -0.13 0.04 -0.04 -0.02 -0.02 20 6 -0.01 0.00 -0.02 0.06 -0.05 0.07 -0.05 -0.02 0.00 21 6 0.08 0.02 -0.02 0.14 -0.13 -0.02 0.32 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.01 0.00 0.00 23 6 0.09 -0.06 -0.13 0.02 0.03 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -0.03 0.01 -0.02 -0.07 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.02 0.01 -0.01 26 6 0.01 0.16 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 0.00 -0.00 28 6 -0.04 -0.00 0.17 -0.02 0.01 -0.00 -0.04 -0.01 -0.01 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.01 0.01 30 6 -0.03 0.14 0.09 0.02 -0.03 0.00 0.03 0.02 0.01 31 6 -0.05 -0.03 0.22 -0.03 0.02 -0.01 -0.05 -0.01 -0.01 32 1 0.02 0.01 0.03 0.03 -0.15 -0.07 0.06 0.01 0.07 33 1 -0.03 0.01 0.02 -0.06 0.19 0.21 -0.10 0.01 0.04 34 1 -0.04 -0.00 0.01 0.02 -0.06 0.04 0.08 -0.04 -0.03 35 1 0.02 -0.01 -0.03 0.05 -0.06 0.04 0.02 -0.07 -0.06 36 1 0.13 -0.00 0.13 0.37 -0.11 -0.15 0.66 -0.02 0.22 37 1 0.14 -0.05 -0.09 0.07 0.01 -0.05 0.24 -0.01 0.06 38 1 0.01 0.17 -0.13 0.02 -0.02 0.05 0.06 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 -0.00 -0.00 40 1 -0.05 0.02 0.22 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.20 0.04 -0.05 -0.01 0.07 0.02 0.02 42 1 0.02 0.00 -0.00 -0.21 -0.07 0.19 0.16 -0.05 0.06 43 1 0.02 0.01 -0.00 0.08 -0.11 -0.10 0.04 -0.11 -0.04 25 26 27 A A A Frequencies -- 377.7952 386.2624 397.1163 Red. masses -- 7.2422 3.6845 2.1507 Frc consts -- 0.6090 0.3239 0.1998 IR Inten -- 19.3179 34.6781 2.5760 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.08 -0.01 -0.16 -0.06 0.14 -0.08 0.01 -0.04 0.01 3 9 -0.09 0.02 0.16 0.01 0.08 0.01 0.01 0.01 0.02 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.09 -0.05 -0.05 0.02 5 1 -0.01 0.06 -0.01 -0.17 0.15 0.60 -0.03 -0.03 -0.13 6 7 0.01 -0.01 0.03 0.00 0.01 -0.05 -0.01 0.02 -0.04 7 7 -0.03 0.02 -0.03 0.01 -0.03 0.04 0.00 -0.04 0.07 8 7 -0.04 0.03 -0.02 0.02 -0.06 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.03 0.01 -0.00 10 7 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 11 6 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 0.03 12 6 -0.03 0.03 0.02 0.03 -0.05 -0.04 0.03 -0.05 -0.02 13 6 0.05 -0.05 0.03 -0.02 0.10 -0.02 -0.08 0.15 -0.06 14 6 0.04 0.02 -0.00 -0.01 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.12 0.01 -0.11 0.00 -0.01 0.03 -0.01 -0.01 -0.00 16 6 -0.09 0.00 0.07 0.04 -0.13 0.05 0.02 0.03 -0.04 17 6 -0.22 -0.02 0.15 0.04 -0.14 0.05 -0.02 0.03 -0.01 18 6 -0.24 -0.02 0.21 0.05 -0.15 0.09 -0.04 0.03 0.03 19 6 0.23 -0.03 -0.23 0.04 -0.10 0.01 0.05 -0.01 -0.02 20 6 0.26 -0.01 -0.22 0.04 -0.02 0.05 0.04 -0.01 -0.01 21 6 0.03 0.01 -0.00 -0.11 0.05 -0.01 0.10 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.03 0.01 0.00 24 6 -0.01 0.01 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 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 0.02 -0.01 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 32 1 0.04 -0.03 -0.00 -0.03 0.06 0.02 -0.05 0.09 0.05 33 1 -0.05 0.04 0.04 0.05 -0.08 -0.08 0.06 -0.09 -0.08 34 1 -0.07 0.00 0.08 0.14 -0.14 0.14 0.03 0.03 -0.08 35 1 -0.42 0.02 0.41 0.01 -0.20 0.11 -0.07 0.06 0.08 36 1 0.03 0.01 0.01 -0.27 0.05 -0.00 0.25 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.08 0.01 0.01 38 1 -0.00 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.01 0.01 39 1 0.00 0.01 0.01 -0.04 -0.02 -0.03 0.05 0.01 0.02 40 1 0.00 -0.00 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.00 41 1 0.01 -0.02 -0.01 -0.05 0.03 0.00 0.05 -0.01 0.01 42 1 0.16 -0.10 0.15 -0.11 0.15 -0.22 -0.39 0.28 -0.42 43 1 0.00 -0.20 -0.06 0.04 0.27 0.09 0.11 0.55 0.14 28 29 30 A A A Frequencies -- 405.6903 441.9453 447.6307 Red. masses -- 2.8707 5.9792 8.0685 Frc consts -- 0.2784 0.6881 0.9525 IR Inten -- 0.3112 55.3465 317.7338 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.02 0.02 2 9 0.00 -0.00 0.00 -0.06 -0.06 -0.06 -0.19 -0.21 -0.18 3 9 0.00 -0.00 0.00 0.07 0.05 0.05 0.23 0.11 0.20 4 8 -0.00 -0.00 0.00 0.05 -0.01 -0.06 0.05 0.01 0.06 5 1 -0.00 -0.00 -0.01 0.12 -0.10 -0.34 -0.02 -0.05 0.57 6 7 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.02 7 7 -0.00 -0.00 0.00 0.04 -0.00 -0.03 -0.01 0.01 0.01 8 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.01 0.01 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.11 0.19 -0.02 0.03 -0.08 10 7 0.00 0.00 0.00 0.06 0.03 -0.06 -0.04 -0.00 0.03 11 6 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.00 0.01 12 6 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.01 0.01 13 6 -0.00 0.00 -0.00 -0.03 -0.04 0.03 0.00 -0.02 -0.00 14 6 0.00 -0.00 0.00 -0.06 0.00 0.06 0.01 0.01 0.00 15 6 -0.00 -0.00 -0.00 -0.06 0.02 0.06 -0.03 0.08 -0.01 16 6 0.00 0.00 -0.00 0.02 0.04 -0.06 -0.08 0.14 -0.08 17 6 -0.00 0.00 -0.00 -0.05 -0.01 -0.07 -0.13 -0.04 -0.24 18 6 -0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.01 -0.00 -0.08 19 6 0.00 0.00 -0.00 0.06 -0.08 -0.02 -0.02 -0.16 0.11 20 6 0.00 -0.00 -0.00 0.03 0.02 0.07 0.10 0.09 0.18 21 6 0.01 -0.00 0.00 -0.08 -0.01 0.11 0.06 0.02 -0.03 22 6 -0.00 -0.00 -0.00 0.01 0.01 0.15 -0.01 -0.00 -0.06 23 6 0.00 0.00 -0.00 0.08 -0.16 0.01 -0.04 0.05 0.00 24 6 0.00 0.00 -0.00 -0.05 -0.15 0.10 0.03 0.04 -0.04 25 6 -0.01 -0.00 -0.00 -0.13 0.13 -0.02 0.09 -0.04 0.00 26 6 0.20 0.02 0.04 0.01 0.11 -0.07 -0.00 -0.03 0.01 27 6 -0.19 -0.02 -0.04 0.08 0.01 -0.04 -0.05 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.03 0.01 0.02 29 6 0.20 0.02 0.04 0.05 0.09 0.07 -0.04 -0.04 -0.03 30 6 -0.20 -0.02 -0.04 -0.01 0.18 0.01 0.01 -0.06 -0.01 31 6 -0.01 0.00 -0.00 -0.10 -0.14 -0.04 0.07 0.05 0.03 32 1 -0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.00 0.01 33 1 0.00 -0.00 -0.00 0.05 0.01 -0.01 -0.02 0.01 0.02 34 1 -0.00 0.00 -0.01 0.08 0.04 -0.10 -0.06 0.13 0.11 35 1 -0.00 0.01 0.00 -0.05 0.08 0.08 0.06 0.23 0.01 36 1 0.03 -0.00 0.00 -0.12 -0.00 0.08 0.08 0.02 0.00 37 1 -0.02 0.00 -0.00 0.16 -0.26 -0.11 -0.08 0.09 0.04 38 1 0.46 0.05 0.10 0.11 0.14 -0.17 -0.06 -0.04 0.04 39 1 -0.42 -0.04 -0.09 0.20 -0.02 -0.06 -0.12 -0.01 -0.01 40 1 0.45 0.05 0.10 0.13 0.08 0.21 -0.10 -0.04 -0.09 41 1 -0.43 -0.05 -0.09 0.06 0.23 0.06 -0.04 -0.07 -0.03 42 1 -0.01 0.01 -0.02 0.06 -0.07 0.13 0.06 -0.04 0.05 43 1 0.01 0.02 0.00 -0.09 -0.15 -0.02 -0.04 -0.08 -0.03 31 32 33 A A A Frequencies -- 459.3658 465.6068 484.8651 Red. masses -- 5.1747 1.3304 5.0998 Frc consts -- 0.6434 0.1699 0.7064 IR Inten -- 6.3866 32.2192 8.9014 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.02 0.01 0.02 -0.01 2 9 0.02 0.00 0.03 0.02 -0.01 0.03 0.00 -0.02 -0.00 3 9 -0.03 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 0.02 0.02 4 8 0.01 -0.04 -0.02 0.04 -0.04 0.02 -0.08 0.01 -0.02 5 1 -0.04 -0.05 0.30 -0.11 -0.08 0.96 -0.08 0.16 -0.17 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 8 7 0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 7 -0.09 -0.05 0.06 0.01 -0.01 0.00 -0.03 -0.05 0.07 10 7 -0.10 0.00 -0.05 0.01 0.01 0.01 -0.00 -0.00 -0.05 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.04 0.06 0.00 -0.03 0.01 0.06 -0.02 -0.01 15 6 -0.04 -0.01 0.06 0.01 -0.00 -0.02 0.24 -0.06 -0.20 16 6 0.05 0.03 -0.05 -0.00 0.02 -0.01 -0.16 0.01 0.11 17 6 0.01 0.05 -0.01 0.02 0.04 -0.02 0.01 0.02 -0.03 18 6 -0.07 0.05 0.00 -0.03 0.05 -0.02 0.09 0.02 -0.09 19 6 0.05 0.00 -0.08 -0.02 0.01 -0.01 -0.21 -0.02 0.23 20 6 -0.03 -0.01 -0.02 0.01 -0.00 -0.04 0.17 -0.06 -0.13 21 6 0.07 -0.03 0.08 0.00 0.00 -0.01 -0.00 0.00 0.01 22 6 -0.11 0.00 0.04 0.02 0.01 0.01 -0.01 0.01 0.03 23 6 -0.12 -0.07 -0.04 0.03 -0.02 0.00 -0.01 -0.07 0.01 24 6 0.05 -0.07 0.06 0.00 -0.02 -0.00 -0.01 -0.06 0.05 25 6 0.26 0.09 0.06 -0.04 0.00 -0.02 0.02 0.05 0.03 26 6 0.02 0.05 -0.03 -0.00 0.01 -0.01 0.01 0.03 0.00 27 6 -0.16 -0.01 -0.06 0.03 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.16 0.02 -0.01 0.02 0.00 0.01 -0.03 0.04 0.02 30 6 0.00 0.08 0.01 -0.00 0.01 -0.01 -0.00 0.06 0.01 31 6 0.27 -0.04 0.05 -0.04 -0.01 0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.01 0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.02 34 1 0.08 0.03 -0.09 -0.05 0.02 0.10 -0.52 0.02 0.29 35 1 -0.13 0.06 0.07 -0.06 0.05 0.02 0.19 0.04 -0.17 36 1 0.18 -0.03 0.07 -0.04 0.01 -0.04 -0.02 0.01 -0.01 37 1 -0.19 -0.13 -0.13 0.05 -0.03 -0.01 -0.01 -0.11 -0.05 38 1 -0.12 0.05 -0.11 0.02 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.38 -0.06 -0.12 0.07 0.00 -0.00 -0.05 -0.00 -0.01 40 1 -0.40 -0.01 -0.01 0.06 0.01 0.02 -0.07 0.02 0.06 41 1 -0.17 0.08 -0.01 0.02 0.02 0.01 -0.02 0.06 0.01 42 1 -0.06 0.01 -0.02 -0.06 0.01 -0.01 -0.07 0.11 -0.14 43 1 0.05 0.04 0.00 0.02 0.02 0.00 0.18 0.21 0.04 34 35 36 A A A Frequencies -- 535.5292 541.2138 555.2179 Red. masses -- 6.2725 7.5846 5.6946 Frc consts -- 1.0599 1.3089 1.0343 IR Inten -- 894.2435 96.7559 3.3974 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.05 -0.02 0.14 0.12 -0.06 -0.05 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.05 3 9 0.10 -0.05 0.10 0.05 -0.03 0.06 -0.03 0.05 -0.01 4 8 0.05 -0.10 0.06 0.02 -0.05 0.02 0.08 0.04 -0.03 5 1 0.08 -0.28 0.12 0.09 -0.16 -0.22 0.14 -0.18 -0.08 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.00 0.01 0.00 -0.05 0.04 -0.13 0.02 -0.03 10 7 0.03 -0.05 -0.13 -0.07 0.11 0.23 -0.08 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.05 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.07 -0.02 -0.01 -0.18 -0.04 -0.03 14 6 -0.09 -0.03 -0.07 -0.06 -0.02 -0.02 -0.15 0.07 -0.04 15 6 0.00 0.16 -0.09 0.01 0.09 -0.05 -0.07 -0.04 -0.01 16 6 0.05 -0.07 0.08 0.02 -0.04 0.06 -0.04 -0.05 -0.01 17 6 0.04 -0.14 0.03 0.05 -0.09 0.00 0.12 0.00 -0.08 18 6 0.03 -0.15 0.02 0.01 -0.09 0.01 0.02 0.01 0.07 19 6 -0.13 0.28 -0.05 -0.09 0.15 -0.02 0.02 -0.02 0.07 20 6 -0.02 0.22 -0.12 0.02 0.12 -0.09 0.10 -0.05 -0.06 21 6 0.05 -0.07 -0.02 0.02 -0.04 0.01 0.03 0.09 0.03 22 6 -0.02 -0.02 -0.01 -0.04 0.01 0.03 0.31 0.04 0.07 23 6 0.01 0.02 -0.05 -0.02 -0.13 0.05 0.09 0.01 0.02 24 6 -0.03 0.04 0.04 -0.00 -0.12 -0.05 -0.14 0.01 -0.04 25 6 -0.02 0.04 0.11 0.05 -0.06 -0.19 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.11 0.05 0.03 -0.20 0.09 0.00 0.02 27 6 -0.03 -0.02 0.10 0.02 0.05 -0.20 -0.08 -0.01 -0.02 28 6 0.01 -0.01 -0.04 -0.02 0.03 0.06 -0.10 -0.01 -0.02 29 6 -0.03 0.07 0.06 0.03 -0.10 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.06 0.08 0.05 -0.09 -0.15 0.08 -0.00 0.02 31 6 0.04 -0.02 -0.12 -0.03 -0.00 0.25 0.21 0.05 0.04 32 1 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.02 33 1 0.05 0.01 0.02 0.04 0.00 0.01 0.10 0.01 0.02 34 1 0.14 -0.08 0.29 0.02 -0.04 0.19 -0.25 -0.04 0.11 35 1 0.00 -0.38 -0.12 -0.05 -0.23 -0.03 -0.12 0.03 0.23 36 1 0.25 -0.07 0.01 0.19 -0.04 0.03 -0.09 0.10 0.00 37 1 0.08 0.01 -0.04 0.03 -0.17 0.00 0.19 0.03 0.07 38 1 -0.01 -0.00 0.07 0.05 0.02 -0.14 0.23 0.02 0.05 39 1 -0.06 0.05 0.15 0.06 -0.08 -0.30 -0.01 -0.01 -0.00 40 1 -0.05 0.05 0.14 0.05 -0.07 -0.27 0.01 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.04 -0.04 -0.11 0.22 0.02 0.05 42 1 -0.14 -0.04 0.01 -0.08 -0.02 0.01 -0.01 -0.11 0.14 43 1 -0.14 -0.04 -0.02 -0.09 -0.02 -0.01 -0.37 -0.22 -0.03 37 38 39 A A A Frequencies -- 560.6530 575.5472 580.6379 Red. masses -- 3.9676 6.9215 3.8206 Frc consts -- 0.7348 1.3509 0.7589 IR Inten -- 94.2109 31.6392 81.4289 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 0.00 0.01 0.05 -0.01 0.03 -0.00 -0.01 2 9 0.01 -0.01 -0.05 -0.01 0.02 -0.00 -0.01 0.01 0.00 3 9 0.04 -0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.02 0.01 4 8 -0.05 -0.04 0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 -0.09 0.10 0.11 -0.02 0.04 -0.04 -0.03 0.05 -0.01 6 7 0.01 0.01 0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.08 -0.03 -0.01 0.03 -0.03 0.01 0.12 0.02 0.01 10 7 -0.05 0.00 -0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.03 11 6 0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 12 6 -0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 13 6 0.10 0.02 0.01 0.04 0.01 0.02 0.05 0.01 0.02 14 6 0.08 -0.04 -0.02 0.03 -0.02 0.04 0.04 -0.01 0.04 15 6 0.07 0.02 -0.05 0.01 0.02 0.04 -0.00 0.02 0.05 16 6 0.05 0.00 -0.02 0.01 0.03 0.03 -0.00 0.03 0.03 17 6 -0.20 -0.00 0.16 0.04 -0.00 -0.04 0.06 0.00 -0.06 18 6 0.03 -0.01 -0.05 -0.04 -0.01 -0.03 -0.04 -0.00 -0.01 19 6 0.01 0.04 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 -0.03 20 6 -0.12 0.04 0.09 0.01 0.02 -0.02 0.01 0.01 -0.01 21 6 -0.05 -0.04 -0.06 -0.03 -0.05 0.02 -0.03 -0.03 0.00 22 6 0.21 -0.01 0.05 -0.04 -0.05 0.01 -0.18 -0.02 -0.04 23 6 0.06 -0.03 0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 24 6 -0.07 -0.03 -0.01 0.00 -0.02 0.00 0.03 0.02 -0.00 25 6 -0.03 -0.00 -0.00 -0.05 0.11 -0.07 -0.17 -0.05 -0.02 26 6 0.05 0.01 0.01 0.01 0.11 -0.03 0.04 -0.02 0.02 27 6 -0.04 0.00 -0.01 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 -0.08 -0.01 -0.02 -0.06 -0.16 0.05 -0.22 0.01 -0.06 29 6 -0.04 0.00 -0.01 0.01 -0.24 0.03 -0.02 0.05 -0.01 30 6 0.05 0.01 0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 0.14 -0.01 0.04 0.06 0.51 -0.15 0.24 -0.07 0.08 32 1 0.03 0.01 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 -0.08 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 0.35 -0.01 -0.21 -0.03 0.03 0.07 -0.07 0.04 0.08 35 1 0.32 -0.03 -0.36 -0.11 -0.03 0.03 -0.16 -0.01 0.09 36 1 -0.37 -0.02 -0.16 -0.05 -0.05 0.04 0.11 -0.04 0.04 37 1 0.07 -0.06 -0.01 0.00 -0.05 -0.03 -0.03 0.05 0.01 38 1 0.17 0.02 0.04 0.16 0.15 -0.20 0.42 0.01 0.15 39 1 0.03 0.01 0.01 0.14 -0.33 0.00 0.35 0.11 0.09 40 1 0.04 0.01 0.01 0.08 -0.26 0.22 0.34 0.09 0.04 41 1 0.16 0.02 0.03 0.09 0.25 0.09 0.43 -0.01 0.08 42 1 -0.01 0.07 -0.09 0.00 0.03 -0.02 0.02 0.03 -0.02 43 1 0.20 0.13 0.02 0.09 0.05 0.02 0.10 0.05 0.01 40 41 42 A A A Frequencies -- 588.6589 606.3568 630.6678 Red. masses -- 4.4156 7.6069 7.6283 Frc consts -- 0.9015 1.6478 1.7876 IR Inten -- 328.6854 81.8975 1329.3863 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.04 -0.02 0.19 0.08 0.00 -0.10 -0.03 2 9 -0.03 0.06 0.01 -0.02 -0.05 0.02 -0.12 -0.16 -0.10 3 9 0.02 -0.07 0.04 -0.04 0.04 -0.04 -0.06 0.03 -0.07 4 8 -0.06 -0.04 -0.00 -0.03 0.05 0.08 -0.05 -0.06 -0.04 5 1 -0.05 0.11 -0.22 -0.04 0.13 0.03 -0.10 0.11 0.06 6 7 0.02 0.00 -0.00 0.01 0.02 0.06 0.07 -0.00 -0.00 7 7 -0.02 -0.00 -0.01 -0.07 0.01 0.03 -0.09 -0.01 -0.04 8 7 0.00 -0.00 0.00 0.04 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.08 0.03 -0.06 0.02 -0.21 -0.12 -0.04 0.11 0.11 10 7 0.02 0.02 -0.00 0.02 -0.02 -0.08 -0.01 0.01 0.05 11 6 0.01 0.00 -0.00 0.00 0.02 0.06 0.03 -0.00 -0.01 12 6 -0.02 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.01 -0.04 13 6 0.11 0.03 0.04 0.10 -0.00 -0.10 0.18 0.04 0.09 14 6 0.07 -0.04 0.09 0.08 0.03 -0.18 0.08 -0.06 0.06 15 6 -0.01 0.07 0.14 -0.13 -0.02 -0.00 -0.07 -0.05 0.02 16 6 0.01 0.10 0.10 -0.10 -0.08 -0.02 -0.07 -0.10 -0.04 17 6 0.17 -0.02 -0.14 0.14 -0.02 -0.14 0.07 -0.04 -0.12 18 6 -0.13 -0.04 -0.06 0.04 0.02 0.16 0.12 0.06 0.21 19 6 -0.08 -0.08 -0.10 0.14 0.09 0.01 0.14 0.38 0.06 20 6 0.02 0.05 -0.06 -0.04 0.00 0.06 -0.03 0.03 -0.03 21 6 -0.07 -0.10 0.01 0.05 -0.04 -0.21 -0.05 -0.01 0.07 22 6 0.19 -0.09 0.07 0.06 -0.12 -0.17 0.01 0.09 0.13 23 6 0.03 0.06 0.00 -0.02 -0.12 0.09 0.02 0.03 -0.07 24 6 -0.01 0.04 -0.02 0.00 -0.11 0.01 0.01 0.05 0.02 25 6 0.05 -0.02 0.02 -0.01 0.02 0.03 0.00 -0.01 -0.01 26 6 -0.00 -0.03 0.01 -0.02 0.05 0.09 0.02 -0.03 -0.06 27 6 -0.00 0.03 -0.01 -0.02 -0.00 0.10 0.02 -0.01 -0.07 28 6 0.05 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.03 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 30 6 -0.01 -0.03 0.01 -0.01 0.04 0.02 0.00 -0.01 -0.01 31 6 -0.05 -0.06 0.00 0.02 -0.07 -0.05 -0.01 0.05 0.02 32 1 0.02 0.00 0.00 0.02 0.02 0.06 0.04 0.00 -0.01 33 1 -0.06 -0.01 -0.03 -0.15 -0.00 0.03 -0.29 -0.02 -0.10 34 1 -0.15 0.10 0.25 -0.25 -0.07 0.08 -0.19 -0.10 0.06 35 1 -0.41 -0.10 0.17 -0.21 0.06 0.42 0.02 0.07 0.32 36 1 -0.44 -0.09 -0.06 0.00 -0.05 -0.14 -0.14 0.01 -0.06 37 1 -0.04 0.08 0.00 -0.01 -0.23 -0.05 -0.02 0.07 -0.03 38 1 -0.11 -0.05 0.02 -0.02 0.05 0.07 0.02 -0.03 -0.07 39 1 -0.11 0.04 -0.02 -0.03 0.03 0.12 0.02 -0.03 -0.09 40 1 -0.09 0.02 -0.06 -0.02 0.01 0.09 0.01 -0.00 -0.04 41 1 -0.09 -0.06 -0.03 -0.01 0.05 0.02 0.00 -0.01 -0.01 42 1 0.01 0.07 -0.05 0.17 -0.03 -0.05 0.05 0.09 -0.02 43 1 0.22 0.13 0.04 0.01 -0.06 -0.08 0.31 0.16 0.10 43 44 45 A A A Frequencies -- 647.6399 657.4516 661.0402 Red. masses -- 6.2676 3.9802 6.6247 Frc consts -- 1.5489 1.0136 1.7056 IR Inten -- 168.4801 91.7977 22.2320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.04 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.03 0.06 0.04 0.03 0.03 0.03 0.00 0.01 0.01 3 9 0.05 -0.01 0.06 0.02 0.01 0.02 0.02 -0.00 0.02 4 8 -0.02 -0.10 -0.02 0.02 0.01 0.01 -0.02 -0.03 -0.00 5 1 -0.00 -0.05 -0.20 0.03 -0.09 0.06 -0.02 0.03 -0.08 6 7 0.04 0.01 0.05 0.15 -0.00 -0.00 -0.06 0.01 0.02 7 7 -0.08 0.01 0.00 -0.15 -0.02 -0.07 0.04 0.02 0.04 8 7 0.10 0.01 0.01 0.25 0.02 0.09 -0.09 -0.01 -0.04 9 7 -0.05 0.03 0.08 0.07 -0.02 0.00 -0.02 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.01 11 6 0.00 0.01 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.04 12 6 -0.09 -0.00 0.01 -0.18 -0.01 -0.08 0.06 0.00 0.05 13 6 0.03 -0.03 -0.06 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -0.06 -0.09 -0.07 0.02 -0.02 0.06 -0.03 -0.05 15 6 0.00 0.02 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.00 16 6 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.02 0.01 0.02 17 6 0.07 -0.01 -0.04 -0.01 0.01 0.02 0.04 -0.00 -0.03 18 6 -0.09 -0.04 -0.04 -0.02 -0.01 -0.03 -0.03 -0.01 -0.00 19 6 -0.02 -0.07 -0.10 -0.02 -0.07 -0.01 0.01 -0.02 -0.04 20 6 -0.08 0.04 0.04 0.01 -0.01 0.00 -0.05 0.01 0.03 21 6 0.04 0.26 -0.15 -0.00 -0.01 0.00 0.01 0.10 -0.08 22 6 0.02 0.33 -0.03 -0.03 -0.03 -0.02 0.00 0.12 -0.02 23 6 -0.01 -0.10 0.01 0.01 -0.01 0.01 -0.00 -0.10 0.01 24 6 0.06 -0.08 0.04 -0.12 -0.01 -0.03 0.03 -0.06 0.02 25 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.06 0.02 26 6 -0.03 0.12 0.05 0.05 -0.06 -0.04 0.05 -0.22 -0.18 27 6 -0.01 -0.02 0.09 -0.01 0.01 -0.07 0.06 0.03 -0.26 28 6 -0.01 -0.04 0.01 0.03 0.02 0.00 -0.01 0.06 -0.02 29 6 0.03 -0.07 -0.05 -0.04 0.05 0.05 -0.06 0.19 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.09 -0.06 -0.06 0.29 31 6 0.00 -0.07 0.02 -0.01 0.06 -0.03 -0.00 0.23 -0.09 32 1 -0.00 -0.00 0.02 -0.06 -0.01 -0.05 0.03 0.01 0.04 33 1 -0.28 0.00 -0.02 -0.67 -0.06 -0.23 0.24 0.03 0.12 34 1 -0.06 0.03 0.07 0.02 0.00 -0.01 -0.06 0.01 0.04 35 1 -0.21 -0.10 0.04 0.01 -0.02 -0.06 -0.10 -0.03 0.05 36 1 0.09 0.30 -0.43 0.16 -0.02 0.08 -0.02 0.11 -0.20 37 1 -0.14 -0.08 0.01 0.25 -0.02 0.05 -0.08 -0.14 -0.06 38 1 0.01 0.13 0.01 -0.03 -0.08 -0.03 0.06 -0.23 -0.12 39 1 0.04 -0.05 0.07 -0.11 0.01 -0.08 0.08 0.06 -0.23 40 1 0.05 -0.07 0.01 -0.13 0.04 0.01 -0.03 0.20 0.16 41 1 0.03 0.10 -0.07 -0.06 -0.04 0.06 -0.04 -0.08 0.27 42 1 -0.07 0.01 -0.10 -0.04 0.01 0.15 0.01 -0.01 -0.12 43 1 0.07 0.07 -0.01 -0.16 -0.00 0.14 0.09 0.01 -0.09 46 47 48 A A A Frequencies -- 670.7593 688.4611 715.3637 Red. masses -- 3.7164 3.5494 4.8292 Frc consts -- 0.9851 0.9912 1.4560 IR Inten -- 1.4239 30.9134 54.6171 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 2 9 0.01 0.00 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.04 3 9 -0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 -0.01 4 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 5 1 0.03 -0.04 -0.03 0.01 -0.02 0.01 -0.02 0.01 -0.00 6 7 0.06 0.00 0.01 -0.23 -0.02 -0.08 -0.00 0.01 0.02 7 7 -0.03 -0.00 -0.01 -0.23 -0.02 -0.07 -0.01 0.01 0.01 8 7 0.08 0.01 0.03 0.09 0.01 0.03 0.02 -0.00 -0.01 9 7 -0.19 -0.02 -0.06 -0.01 -0.00 -0.00 0.04 -0.03 -0.03 10 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.02 -0.00 -0.01 0.25 0.01 0.06 -0.00 0.01 0.02 12 6 -0.06 -0.00 -0.02 0.10 0.00 0.01 -0.01 -0.01 0.01 13 6 -0.07 -0.01 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.06 14 6 -0.03 0.02 -0.01 -0.02 0.00 -0.01 0.03 -0.02 0.02 15 6 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.19 0.04 0.27 16 6 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.08 0.05 0.00 17 6 -0.03 0.00 0.03 -0.00 0.00 0.00 -0.08 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.01 0.09 0.01 -0.06 19 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 -0.11 0.03 0.12 20 6 0.04 -0.00 -0.04 0.01 -0.00 -0.01 0.26 -0.03 -0.22 21 6 0.06 -0.02 0.05 0.01 -0.00 0.00 -0.01 0.08 -0.05 22 6 0.06 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.05 -0.06 23 6 -0.05 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.04 0.01 24 6 0.33 0.01 0.08 0.02 0.00 0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.03 -0.01 -0.00 -0.00 0.01 0.01 0.01 27 6 0.07 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 28 6 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.01 0.01 29 6 0.05 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 30 6 -0.09 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 31 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 32 1 -0.07 -0.01 -0.03 0.80 0.06 0.21 0.01 0.00 0.02 33 1 -0.24 -0.02 -0.07 0.29 0.01 0.05 -0.04 0.00 0.03 34 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.67 0.04 -0.37 35 1 0.06 -0.01 -0.05 0.00 -0.01 -0.01 0.08 0.04 -0.03 36 1 -0.10 -0.02 0.05 0.02 -0.00 0.01 -0.11 0.09 -0.15 37 1 -0.61 0.00 -0.16 -0.03 0.00 -0.01 0.03 -0.05 -0.00 38 1 0.09 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.03 39 1 0.34 0.04 0.05 0.02 0.00 0.00 -0.05 0.01 0.00 40 1 0.32 0.05 0.09 0.02 0.00 0.00 -0.05 -0.00 0.01 41 1 0.10 0.01 0.04 0.00 0.00 0.00 -0.00 0.01 0.04 42 1 -0.04 -0.02 0.06 -0.01 0.01 0.07 0.05 -0.01 -0.06 43 1 -0.13 -0.03 0.02 -0.04 -0.01 0.03 0.06 -0.00 -0.06 49 50 51 A A A Frequencies -- 732.2366 746.8968 749.1808 Red. masses -- 6.8653 5.2398 4.1030 Frc consts -- 2.1688 1.7222 1.3568 IR Inten -- 93.7875 104.2752 42.5674 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.02 2 9 -0.10 -0.06 -0.12 0.02 0.01 0.03 -0.01 -0.00 -0.01 3 9 -0.16 -0.15 -0.15 0.08 0.07 0.08 -0.05 -0.04 -0.04 4 8 0.01 -0.05 -0.04 -0.02 -0.05 -0.05 0.01 0.03 0.03 5 1 0.05 -0.14 -0.14 -0.03 -0.00 -0.02 0.01 0.00 0.02 6 7 0.01 -0.02 -0.06 0.02 -0.02 -0.08 -0.01 0.01 0.05 7 7 0.01 -0.02 -0.05 0.05 -0.03 -0.04 -0.02 0.02 0.03 8 7 -0.01 0.01 0.05 -0.11 0.01 0.04 0.06 -0.01 -0.03 9 7 0.01 -0.07 -0.09 0.03 -0.07 -0.08 0.02 0.04 0.06 10 7 0.01 -0.01 -0.04 -0.00 -0.02 -0.04 -0.03 0.01 0.02 11 6 0.02 -0.03 -0.06 0.01 -0.03 -0.07 -0.01 0.02 0.04 12 6 0.02 0.03 -0.04 0.03 0.03 -0.05 -0.01 -0.02 0.03 13 6 -0.16 0.00 0.17 0.05 0.06 0.27 -0.00 -0.03 -0.16 14 6 -0.03 -0.03 0.08 -0.01 -0.04 0.11 0.00 0.02 -0.07 15 6 0.24 0.11 0.03 -0.07 -0.08 0.01 0.03 0.05 0.01 16 6 0.10 0.23 0.15 -0.04 -0.12 -0.05 0.02 0.07 0.03 17 6 0.01 -0.03 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.00 18 6 0.07 -0.01 0.10 -0.04 0.03 -0.05 0.02 -0.02 0.02 19 6 0.10 -0.02 0.04 -0.04 0.07 -0.03 0.02 -0.05 0.02 20 6 -0.01 0.04 0.13 -0.03 -0.02 -0.07 0.03 0.01 0.03 21 6 0.01 0.16 -0.01 -0.00 0.13 0.01 -0.02 -0.07 -0.02 22 6 0.04 0.03 -0.09 0.05 0.01 -0.07 -0.00 0.00 0.05 23 6 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.03 0.01 -0.00 24 6 0.02 -0.03 -0.05 -0.05 -0.02 -0.07 -0.12 0.01 0.01 25 6 0.02 -0.01 -0.03 0.18 0.01 0.01 0.23 0.03 0.07 26 6 -0.02 0.03 0.02 -0.09 0.03 0.01 -0.09 -0.03 -0.03 27 6 -0.00 0.03 0.03 0.08 0.04 0.04 0.12 -0.01 0.01 28 6 -0.02 0.01 0.01 -0.18 -0.01 -0.02 -0.23 -0.03 -0.06 29 6 -0.00 -0.00 0.04 0.08 -0.00 0.06 0.12 0.02 0.00 30 6 -0.02 -0.02 0.04 -0.09 -0.04 0.02 -0.10 0.01 -0.05 31 6 0.01 -0.01 -0.03 0.06 -0.01 -0.02 0.06 0.01 0.03 32 1 0.02 -0.01 -0.06 -0.02 -0.00 -0.07 0.01 0.00 0.04 33 1 0.03 -0.01 -0.09 0.17 -0.01 -0.09 -0.09 0.01 0.06 34 1 0.12 0.23 0.39 -0.10 -0.12 -0.18 0.08 0.07 0.08 35 1 0.10 0.10 0.16 -0.06 -0.05 -0.08 0.03 0.03 0.05 36 1 0.14 0.15 0.00 0.17 0.13 -0.01 -0.06 -0.07 -0.00 37 1 -0.01 -0.05 0.00 0.27 -0.05 0.05 0.39 0.02 0.11 38 1 -0.03 0.02 0.07 -0.31 -0.00 0.01 -0.40 -0.06 -0.13 39 1 0.01 0.03 0.03 0.18 0.05 0.06 0.24 0.00 0.04 40 1 0.02 0.00 0.04 0.20 0.01 0.07 0.25 0.03 0.04 41 1 -0.03 0.01 0.07 -0.30 -0.02 0.01 -0.38 -0.05 -0.13 42 1 -0.29 0.04 0.14 -0.05 0.10 0.19 0.06 -0.05 -0.12 43 1 -0.08 0.11 0.20 0.14 0.11 0.24 -0.06 -0.06 -0.15 52 53 54 A A A Frequencies -- 786.7604 807.3319 828.9094 Red. masses -- 6.9623 4.1813 1.5047 Frc consts -- 2.5391 1.6057 0.6091 IR Inten -- 13.8218 250.8990 88.2122 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 -0.00 0.03 0.01 0.01 0.00 -0.00 2 9 0.01 0.00 0.01 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.01 0.04 0.03 0.03 -0.00 0.00 -0.00 4 8 0.00 0.04 0.02 0.00 -0.06 -0.07 -0.00 -0.01 -0.01 5 1 0.01 0.02 0.01 0.01 -0.05 -0.10 0.00 -0.03 -0.01 6 7 -0.01 0.01 0.02 -0.02 0.02 0.07 -0.00 0.00 0.01 7 7 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.00 0.01 0.00 8 7 0.03 -0.00 -0.02 0.10 -0.01 -0.04 0.01 -0.00 -0.01 9 7 -0.01 0.15 0.04 0.05 -0.10 -0.07 -0.02 -0.01 -0.01 10 7 0.04 -0.06 -0.18 0.00 -0.00 -0.01 0.01 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.00 0.00 0.01 12 6 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.01 13 6 0.01 -0.01 -0.08 -0.05 -0.12 -0.20 0.02 -0.00 -0.02 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.14 -0.01 0.00 0.01 15 6 0.00 0.01 -0.03 0.08 -0.08 0.04 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.02 0.06 -0.05 -0.01 0.01 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 0.00 0.00 18 6 -0.00 -0.01 0.01 -0.05 0.04 -0.02 -0.00 -0.00 0.00 19 6 0.01 -0.01 0.00 -0.01 0.09 -0.03 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.01 -0.06 -0.03 -0.02 0.00 -0.00 0.00 21 6 -0.01 -0.13 0.04 -0.01 0.21 0.18 -0.03 0.02 0.01 22 6 -0.02 0.03 0.10 -0.03 -0.10 -0.05 0.04 -0.01 0.01 23 6 0.01 -0.09 -0.05 0.03 0.06 0.02 -0.16 0.01 -0.03 24 6 0.03 -0.04 -0.13 -0.04 0.03 -0.03 0.08 0.00 0.02 25 6 0.05 -0.07 -0.19 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 -0.03 0.31 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 27 6 -0.02 0.25 -0.02 0.00 0.02 0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 -0.01 0.00 0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 0.01 -0.02 0.01 -0.03 -0.01 -0.01 30 6 -0.02 -0.22 0.19 0.00 -0.02 0.01 -0.02 -0.01 -0.00 31 6 0.04 -0.05 -0.13 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 32 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.00 -0.00 0.00 33 1 -0.05 -0.00 0.03 -0.21 0.02 0.07 -0.01 0.00 0.01 34 1 -0.10 -0.00 0.06 -0.37 -0.04 0.19 -0.04 0.00 0.03 35 1 0.04 -0.00 -0.02 0.04 -0.01 -0.15 0.01 -0.00 -0.01 36 1 -0.07 -0.13 0.04 -0.42 0.21 0.25 0.07 0.02 0.05 37 1 -0.01 -0.02 0.05 -0.12 0.06 -0.03 0.87 0.01 0.24 38 1 -0.10 0.27 0.27 -0.06 -0.00 0.02 0.19 0.03 0.04 39 1 0.01 0.11 -0.15 -0.03 0.01 0.00 0.12 0.01 0.02 40 1 0.02 -0.19 -0.03 -0.02 -0.02 -0.02 0.16 0.01 0.03 41 1 -0.11 0.04 0.41 -0.05 -0.02 0.01 0.22 0.02 0.05 42 1 0.06 -0.03 -0.06 -0.15 -0.08 -0.28 0.02 -0.00 -0.04 43 1 -0.02 -0.05 -0.09 0.10 0.03 -0.18 0.03 0.00 -0.02 55 56 57 A A A Frequencies -- 843.4724 848.1356 850.3353 Red. masses -- 1.6631 1.3454 4.1382 Frc consts -- 0.6971 0.5702 1.7629 IR Inten -- 67.5848 92.9231 1317.6076 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.06 2 9 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.06 3 9 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.04 0.03 0.04 4 8 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.17 0.03 5 1 -0.01 0.06 0.02 -0.00 -0.04 0.00 0.01 0.27 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 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 -0.01 -0.00 0.01 0.06 0.02 10 7 0.00 -0.00 -0.00 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 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 13 6 -0.06 -0.03 -0.01 0.03 0.01 -0.00 -0.17 -0.06 0.02 14 6 0.04 -0.01 0.00 -0.01 0.01 0.00 0.10 -0.05 -0.03 15 6 0.06 -0.02 -0.05 -0.01 0.02 -0.02 0.09 -0.12 0.14 16 6 -0.14 -0.02 0.11 -0.01 0.00 -0.01 0.07 -0.03 0.07 17 6 0.06 0.00 -0.05 -0.01 -0.01 -0.00 0.06 0.04 0.01 18 6 0.01 0.03 -0.03 0.01 -0.01 0.00 -0.10 0.08 -0.03 19 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.08 -0.03 20 6 -0.02 -0.00 0.01 0.01 0.01 0.01 -0.05 -0.10 -0.05 21 6 0.00 0.02 0.03 -0.01 0.02 0.01 0.03 -0.13 -0.06 22 6 -0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 23 6 -0.01 0.02 0.02 0.01 0.01 0.03 0.00 -0.09 -0.14 24 6 -0.00 0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.05 25 6 0.00 0.00 -0.00 0.03 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.09 -0.01 -0.02 -0.04 -0.04 0.01 27 6 0.00 0.01 -0.01 -0.08 -0.00 -0.02 -0.05 -0.04 0.03 28 6 0.00 0.00 0.00 0.02 0.00 0.01 0.02 -0.00 -0.01 29 6 -0.00 -0.02 0.00 0.06 -0.00 0.01 0.02 0.05 0.01 30 6 -0.00 -0.02 0.01 0.05 -0.00 0.01 0.02 0.05 -0.01 31 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 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 -0.01 0.01 -0.00 0.01 -0.07 0.00 -0.03 34 1 0.73 -0.05 -0.56 0.02 0.00 -0.01 -0.09 -0.02 0.05 35 1 -0.18 0.03 0.16 -0.01 -0.00 0.04 0.08 0.02 -0.26 36 1 -0.08 0.02 0.05 0.04 0.02 0.03 -0.24 -0.11 -0.23 37 1 0.05 0.03 0.05 -0.06 0.02 0.03 0.26 -0.16 -0.16 38 1 0.00 0.01 0.01 0.57 0.07 0.13 0.28 0.00 0.04 39 1 0.01 0.00 -0.02 0.56 0.06 0.11 0.25 0.02 0.12 40 1 0.02 -0.01 -0.01 -0.37 -0.05 -0.09 -0.18 0.03 0.01 41 1 0.01 -0.01 0.01 -0.36 -0.04 -0.07 -0.15 0.03 -0.05 42 1 -0.11 -0.02 -0.02 0.04 0.00 -0.01 -0.29 -0.03 0.06 43 1 -0.01 0.02 0.01 0.02 0.00 -0.01 -0.15 0.00 0.05 58 59 60 A A A Frequencies -- 869.8624 873.0024 881.2984 Red. masses -- 1.7415 1.4827 1.7939 Frc consts -- 0.7764 0.6658 0.8209 IR Inten -- 33.9852 30.4977 369.8318 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 0.01 -0.00 -0.03 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 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 5 1 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 6 7 0.00 -0.00 -0.00 0.05 0.01 0.02 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 0.00 0.05 0.00 0.01 0.00 -0.00 0.01 9 7 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 10 7 0.01 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 -0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 -0.00 -0.18 -0.01 -0.05 -0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.02 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 -0.03 -0.00 15 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.03 -0.04 17 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 0.07 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.13 0.01 -0.11 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.02 21 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 22 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 23 6 0.06 -0.01 0.02 -0.00 0.01 -0.00 -0.02 0.02 0.06 24 6 -0.10 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.03 25 6 0.13 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 26 6 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 27 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 28 6 0.09 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.10 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 -0.09 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 31 6 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.15 0.00 0.04 -0.00 -0.01 -0.01 33 1 0.00 0.00 -0.00 0.94 0.05 0.22 0.02 0.01 0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 -0.23 -0.02 0.12 35 1 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.62 0.02 0.63 36 1 -0.02 -0.00 -0.01 -0.04 0.01 0.01 -0.08 -0.00 -0.09 37 1 -0.25 -0.01 -0.06 0.01 0.01 0.00 0.02 0.05 0.11 38 1 0.26 0.03 0.06 0.00 0.00 0.00 -0.01 0.01 -0.00 39 1 0.29 0.03 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.03 40 1 0.63 0.07 0.14 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 41 1 0.52 0.05 0.11 -0.00 -0.00 0.00 -0.00 -0.02 0.00 42 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.17 -0.01 -0.01 43 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.05 0.05 61 62 63 A A A Frequencies -- 897.5453 898.6239 909.5807 Red. masses -- 2.8566 1.4586 2.2458 Frc consts -- 1.3558 0.6940 1.0947 IR Inten -- 248.7315 21.8674 110.0246 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.08 0.00 -0.00 -0.01 0.01 -0.00 -0.02 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.04 3 9 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.07 0.00 5 1 -0.01 0.17 -0.02 -0.00 0.03 -0.00 0.05 -0.14 0.04 6 7 -0.01 -0.01 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.01 -0.01 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 8 7 -0.02 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.01 9 7 0.00 -0.08 0.04 0.00 -0.01 0.01 -0.03 -0.06 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.06 -0.01 0.00 -0.17 -0.01 -0.05 -0.00 0.01 0.01 12 6 0.00 0.02 -0.01 0.03 0.01 0.00 0.00 -0.02 0.01 13 6 -0.08 -0.02 0.05 -0.01 0.00 0.01 0.05 -0.01 -0.03 14 6 0.10 -0.04 -0.05 0.02 -0.01 -0.01 -0.09 -0.02 0.01 15 6 -0.04 0.01 0.03 -0.01 0.00 0.00 0.06 -0.06 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.05 -0.02 0.06 17 6 0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.03 0.02 0.04 18 6 -0.07 -0.00 0.07 -0.01 0.00 0.01 -0.03 0.06 -0.04 19 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 20 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.05 -0.02 21 6 0.07 0.01 -0.06 0.01 0.00 -0.01 -0.14 -0.01 -0.09 22 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.05 0.09 0.17 -0.01 0.02 0.03 0.01 0.05 0.05 24 6 -0.04 0.02 0.13 -0.01 0.00 0.02 -0.01 0.01 0.06 25 6 -0.02 0.02 0.04 -0.00 0.00 0.01 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.00 -0.00 0.02 -0.01 27 6 0.01 0.06 -0.08 0.00 0.01 -0.01 0.01 0.03 -0.03 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.02 -0.00 0.01 -0.04 -0.01 30 6 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.31 -0.02 -0.09 0.92 0.07 0.25 -0.01 -0.02 -0.01 33 1 0.03 0.01 -0.02 -0.16 -0.01 -0.05 -0.02 -0.01 0.01 34 1 -0.10 -0.00 0.05 -0.02 -0.00 0.01 0.06 -0.02 0.05 35 1 0.43 -0.01 -0.43 0.06 -0.00 -0.07 -0.07 0.04 -0.03 36 1 -0.28 0.04 -0.23 -0.04 0.01 -0.04 0.88 -0.05 0.04 37 1 0.00 0.17 0.29 -0.00 0.03 0.05 -0.21 0.07 0.02 38 1 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 39 1 0.02 0.00 -0.13 0.00 0.00 -0.02 -0.01 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.01 -0.01 0.01 -0.04 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.17 -0.00 0.07 -0.02 0.00 0.02 0.04 0.00 -0.08 43 1 -0.04 0.04 0.09 -0.01 -0.00 0.01 0.05 0.00 -0.02 64 65 66 A A A Frequencies -- 919.6003 941.8959 971.5310 Red. masses -- 3.0091 4.6782 6.2803 Frc consts -- 1.4993 2.4453 3.4925 IR Inten -- 513.2921 563.1109 8.2582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.02 0.01 -0.09 0.00 0.00 -0.01 2 9 -0.03 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 -0.14 0.00 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 5 1 -0.08 -0.02 0.05 -0.02 -0.02 -0.04 0.01 -0.09 0.00 6 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.09 0.36 0.24 7 7 -0.00 -0.08 0.05 -0.00 -0.03 0.02 0.06 -0.11 -0.19 8 7 -0.02 0.04 0.00 0.01 0.02 -0.00 -0.02 -0.17 0.04 9 7 -0.01 -0.05 0.05 0.02 0.19 -0.08 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 0.00 0.01 0.06 0.10 -0.27 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.13 0.17 13 6 -0.00 0.21 -0.02 -0.02 0.09 -0.04 0.02 -0.01 0.06 14 6 -0.01 0.10 -0.13 -0.01 0.03 0.05 -0.04 0.04 -0.05 15 6 0.07 -0.06 0.06 0.04 -0.02 0.01 0.01 -0.01 0.01 16 6 0.06 -0.01 0.07 0.03 -0.09 0.05 0.02 -0.01 0.02 17 6 0.03 0.02 0.05 0.04 0.02 0.04 0.01 0.01 0.01 18 6 -0.00 0.05 -0.06 -0.04 0.09 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 21 6 0.06 0.01 0.02 0.01 -0.00 0.00 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.05 -0.08 -0.22 0.33 -0.01 -0.01 0.02 24 6 -0.02 0.03 0.06 0.03 -0.03 -0.12 -0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.07 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.03 -0.03 0.00 -0.06 0.06 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.06 0.09 0.04 -0.03 0.04 0.02 0.15 -0.18 -0.40 33 1 0.02 -0.04 -0.05 0.03 -0.02 -0.01 0.05 -0.43 -0.28 34 1 0.02 -0.00 0.09 0.03 -0.09 0.04 0.02 -0.01 0.04 35 1 -0.22 0.03 0.13 0.03 0.09 -0.10 -0.03 0.02 0.01 36 1 -0.25 0.02 0.03 -0.03 -0.00 0.01 -0.19 0.00 -0.02 37 1 0.07 0.02 -0.11 -0.18 0.01 0.66 0.01 -0.01 0.03 38 1 0.01 0.03 -0.02 -0.01 -0.06 0.10 -0.00 0.00 0.00 39 1 0.02 0.01 -0.05 -0.06 -0.03 0.09 0.00 0.00 -0.00 40 1 0.02 -0.04 -0.04 -0.04 0.08 0.06 0.00 -0.00 -0.00 41 1 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.03 0.37 0.21 -0.00 0.16 0.06 -0.01 -0.07 43 1 -0.41 -0.30 -0.16 -0.18 -0.16 -0.13 -0.07 0.03 0.17 67 68 69 A A A Frequencies -- 986.0538 990.5264 1002.6462 Red. masses -- 1.3433 2.6886 1.3663 Frc consts -- 0.7695 1.5542 0.8093 IR Inten -- 0.8359 214.6356 1.4476 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 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.12 0.51 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.06 0.02 -0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.11 0.02 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.04 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.15 0.07 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.01 0.10 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -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 -0.03 -0.02 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.14 0.01 -0.02 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 0.04 -0.01 0.03 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 24 6 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.05 0.01 0.01 27 6 -0.11 -0.01 -0.02 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.04 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.12 -0.02 -0.02 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 0.07 -0.01 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.04 -0.04 -0.03 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 0.00 -0.10 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.09 -0.03 -0.06 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.55 -0.02 0.15 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.01 -0.03 0.00 -0.07 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.02 -0.00 -0.01 -0.26 -0.03 -0.06 39 1 0.64 0.07 0.14 0.02 -0.00 0.01 0.27 0.02 0.06 40 1 0.26 0.03 0.06 0.00 0.01 0.01 -0.59 -0.06 -0.13 41 1 -0.28 -0.03 -0.06 -0.01 0.00 -0.00 0.65 0.06 0.14 42 1 0.00 0.00 -0.00 0.09 -0.04 0.25 0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.21 -0.18 -0.22 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1013.5369 1018.0776 1029.2909 Red. masses -- 3.8100 5.4372 4.1421 Frc consts -- 2.3060 3.3203 2.5855 IR Inten -- 531.4127 1396.7995 68.5229 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.00 0.04 0.03 0.04 0.01 0.01 0.01 3 9 -0.02 -0.02 -0.02 0.05 0.04 0.04 0.01 0.00 0.00 4 8 0.00 0.11 -0.01 0.01 0.09 -0.00 0.00 0.00 -0.00 5 1 0.07 -0.12 -0.07 0.03 -0.10 0.12 -0.04 0.16 0.00 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.01 -0.06 0.04 7 7 -0.00 -0.15 0.05 -0.00 -0.13 0.04 0.01 0.32 -0.09 8 7 0.03 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.02 -0.10 -0.03 0.01 0.00 -0.02 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 -0.03 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.04 0.01 0.03 -0.28 -0.03 13 6 0.02 0.08 -0.08 0.04 0.05 -0.04 -0.04 0.12 0.00 14 6 -0.13 -0.16 0.25 -0.09 -0.11 0.02 -0.00 -0.04 0.13 15 6 -0.00 0.05 -0.08 0.08 -0.16 0.07 0.02 -0.02 -0.01 16 6 -0.01 -0.10 0.02 -0.06 0.32 -0.06 -0.02 0.04 -0.02 17 6 0.02 0.01 0.02 -0.09 -0.03 -0.09 -0.02 -0.01 -0.02 18 6 -0.01 0.06 -0.02 0.10 -0.24 0.09 0.02 -0.04 0.02 19 6 0.00 -0.02 0.00 -0.01 0.13 -0.02 -0.00 0.03 -0.01 20 6 0.03 0.07 0.04 -0.13 -0.16 -0.10 -0.02 -0.01 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.02 0.03 -0.04 -0.03 22 6 -0.02 0.09 -0.01 -0.01 -0.00 -0.01 -0.01 0.05 -0.00 23 6 0.00 0.09 -0.04 -0.02 -0.05 0.09 -0.00 0.03 0.00 24 6 -0.00 -0.04 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 27 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.01 0.01 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 0.16 0.04 -0.03 0.14 0.03 0.03 -0.33 -0.08 33 1 -0.00 0.03 0.01 -0.01 0.05 0.02 0.08 -0.44 -0.24 34 1 0.08 -0.10 0.01 -0.02 0.33 -0.26 -0.02 0.04 -0.09 35 1 -0.01 0.11 0.02 -0.09 -0.46 0.11 -0.01 -0.08 0.03 36 1 -0.29 -0.00 -0.61 -0.05 0.03 -0.17 -0.05 -0.01 -0.30 37 1 0.05 0.10 -0.01 -0.05 0.01 0.18 0.00 0.05 0.04 38 1 0.02 0.01 -0.01 -0.03 -0.04 0.07 -0.00 -0.00 0.01 39 1 -0.01 -0.02 -0.01 0.00 0.05 0.02 -0.00 -0.00 -0.00 40 1 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.00 0.00 0.01 41 1 -0.01 -0.02 -0.02 -0.00 0.04 0.02 -0.00 0.00 -0.00 42 1 0.17 0.00 0.18 0.06 0.02 0.12 0.23 0.02 0.25 43 1 0.04 -0.19 -0.33 -0.00 -0.14 -0.18 -0.28 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.7530 1081.0108 1130.7089 Red. masses -- 2.9224 2.5563 3.0312 Frc consts -- 1.8329 1.7600 2.2833 IR Inten -- 13.5940 48.0459 76.9084 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 -0.05 -0.04 -0.04 4 8 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.01 0.01 -0.00 0.00 0.01 0.02 -0.11 0.08 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 8 7 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.02 9 7 -0.00 -0.02 0.01 -0.01 -0.12 0.04 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.01 -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 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.00 -0.02 0.02 0.01 -0.09 -0.03 -0.10 -0.09 15 6 0.01 -0.02 0.01 0.00 -0.01 0.01 0.05 -0.08 0.07 16 6 -0.00 0.02 -0.00 0.01 0.02 0.00 -0.05 -0.02 -0.05 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.02 18 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.05 -0.09 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.10 -0.01 20 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.21 0.10 0.21 21 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.00 0.04 0.03 22 6 -0.00 -0.00 0.01 -0.02 0.05 0.08 0.00 -0.02 -0.00 23 6 -0.00 0.03 0.01 0.01 0.15 -0.04 0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.12 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.05 -0.08 -0.16 0.00 -0.00 -0.00 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 0.00 -0.00 -0.00 27 6 0.00 -0.18 0.09 -0.01 -0.02 0.05 -0.00 0.00 0.00 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 29 6 -0.02 0.20 -0.04 -0.02 0.08 0.05 -0.00 -0.00 0.00 30 6 0.00 -0.18 0.09 0.00 0.06 -0.05 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.07 -0.05 34 1 -0.00 0.03 -0.01 -0.00 0.02 0.01 -0.28 -0.01 -0.41 35 1 -0.00 -0.04 0.00 0.00 -0.02 -0.02 -0.29 -0.56 -0.27 36 1 0.00 0.00 -0.00 0.02 -0.02 0.03 -0.05 0.02 0.22 37 1 -0.01 0.05 0.04 -0.14 0.60 0.53 0.01 -0.02 -0.03 38 1 0.05 0.26 -0.36 -0.06 -0.09 0.28 0.00 -0.00 -0.01 39 1 0.06 -0.44 -0.10 -0.01 -0.02 0.06 -0.00 0.01 0.01 40 1 0.06 0.27 -0.34 -0.06 0.06 0.24 -0.00 -0.00 0.00 41 1 0.05 -0.45 -0.12 -0.02 0.18 0.04 -0.00 0.01 0.01 42 1 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.03 0.03 0.14 43 1 -0.01 0.00 0.01 -0.03 0.02 0.06 0.03 -0.02 -0.04 76 77 78 A A A Frequencies -- 1144.7063 1150.7619 1157.2732 Red. masses -- 1.4196 2.1731 2.0130 Frc consts -- 1.0960 1.6955 1.5885 IR Inten -- 6.4057 123.0418 77.5924 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -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 0.01 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.06 0.19 0.03 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.12 0.00 7 7 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.01 -0.03 8 7 0.00 -0.01 0.00 0.00 -0.09 0.07 0.01 -0.02 -0.05 9 7 0.00 0.03 -0.01 0.00 -0.03 -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 0.01 -0.02 -0.02 0.01 0.20 -0.10 12 6 -0.00 0.01 0.00 -0.01 0.12 0.01 -0.02 -0.10 0.08 13 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 -0.01 0.00 0.04 14 6 -0.01 0.01 0.02 -0.03 0.15 0.11 0.00 0.01 0.00 15 6 0.01 -0.00 0.00 0.04 -0.02 0.02 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 0.00 -0.01 -0.00 22 6 0.01 -0.01 -0.02 -0.00 0.06 -0.01 0.00 0.01 -0.00 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.04 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 26 6 -0.02 0.06 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.02 0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 29 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.00 -0.08 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 0.02 -0.05 -0.03 -0.07 0.69 0.09 33 1 -0.00 0.02 0.01 -0.05 0.22 0.14 -0.15 0.21 0.59 34 1 -0.02 0.00 -0.04 -0.23 0.03 -0.36 -0.02 0.00 -0.03 35 1 -0.01 -0.03 -0.01 -0.09 -0.26 -0.07 -0.00 -0.02 -0.00 36 1 -0.01 -0.00 0.00 0.01 -0.07 -0.23 -0.00 -0.01 -0.01 37 1 -0.00 0.00 0.01 -0.01 0.03 0.05 -0.00 0.01 0.01 38 1 -0.07 0.02 0.35 0.01 0.00 -0.04 0.00 0.00 -0.00 39 1 0.10 -0.27 -0.34 -0.01 0.03 0.03 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.52 0.02 0.00 -0.08 0.00 0.00 -0.01 41 1 0.13 -0.40 -0.41 -0.01 0.03 0.04 -0.00 0.00 0.00 42 1 0.02 -0.01 -0.03 0.36 -0.08 -0.45 -0.03 0.01 0.04 43 1 -0.01 0.01 0.01 -0.23 0.08 0.23 -0.02 0.03 0.07 79 80 81 A A A Frequencies -- 1177.5756 1203.2795 1220.8747 Red. masses -- 3.4325 1.5430 2.0008 Frc consts -- 2.8044 1.3163 1.7571 IR Inten -- 108.1911 5.2330 29.9231 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 2 9 -0.08 -0.07 -0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.00 5 1 0.00 -0.01 0.05 -0.00 0.00 -0.00 -0.03 0.21 -0.04 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.03 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 8 7 0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.07 0.03 9 7 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.06 0.01 -0.01 -0.03 11 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.02 13 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 14 6 0.02 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.11 -0.01 15 6 -0.06 0.07 -0.06 -0.00 0.00 -0.00 -0.09 -0.01 -0.09 16 6 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.03 0.04 0.02 17 6 0.19 0.19 0.21 -0.00 0.00 -0.00 0.03 0.05 0.03 18 6 0.09 -0.03 0.10 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 19 6 -0.03 -0.15 -0.02 0.00 0.00 0.00 0.05 0.01 0.05 20 6 -0.08 0.03 -0.09 0.00 0.00 0.00 -0.00 -0.04 0.00 21 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 0.05 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.04 24 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.06 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.03 -0.04 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.04 28 6 -0.00 0.00 0.00 -0.04 0.05 0.17 -0.02 0.03 0.08 29 6 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 0.02 0.04 30 6 0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 -0.01 -0.05 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.01 32 1 -0.01 0.01 0.02 0.00 0.00 -0.00 0.03 -0.10 -0.06 33 1 0.03 -0.10 -0.09 -0.00 0.00 0.00 -0.06 0.15 0.19 34 1 -0.41 0.08 -0.58 0.00 -0.00 0.00 0.26 0.03 0.37 35 1 -0.03 -0.39 -0.03 -0.00 -0.00 -0.00 -0.18 -0.37 -0.14 36 1 0.01 0.01 0.04 0.00 0.01 -0.03 0.04 0.07 -0.12 37 1 0.00 -0.01 -0.01 0.03 -0.08 -0.10 0.07 -0.18 -0.25 38 1 -0.00 -0.00 0.00 -0.06 -0.10 0.32 0.05 -0.00 -0.22 39 1 0.00 -0.00 0.00 0.14 -0.51 -0.41 -0.04 0.11 0.13 40 1 -0.00 0.00 0.00 0.10 0.13 -0.52 -0.04 -0.00 0.18 41 1 -0.00 0.01 0.00 -0.05 0.24 0.11 0.05 -0.14 -0.17 42 1 -0.21 0.03 0.17 0.01 -0.00 -0.01 0.24 -0.02 -0.09 43 1 0.15 -0.01 -0.11 -0.01 -0.00 0.00 -0.17 -0.02 0.08 82 83 84 A A A Frequencies -- 1224.4125 1230.1231 1232.5542 Red. masses -- 1.9858 1.6416 2.5475 Frc consts -- 1.7541 1.4635 2.2802 IR Inten -- 145.0939 8.5207 301.9140 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 8 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 5 1 0.02 -0.16 0.04 0.01 -0.05 0.03 0.01 -0.03 0.02 6 7 -0.00 -0.00 0.00 0.01 0.07 -0.07 -0.00 -0.07 0.02 7 7 0.00 -0.00 -0.00 -0.02 0.03 0.06 0.02 0.02 -0.09 8 7 -0.00 0.01 0.00 0.02 -0.06 -0.06 -0.04 -0.04 0.13 9 7 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.08 0.05 10 7 0.01 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.03 11 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.00 0.03 -0.00 12 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.09 0.01 13 6 0.00 0.00 -0.00 -0.01 0.05 0.03 0.02 0.02 -0.06 14 6 -0.01 0.02 -0.02 -0.00 -0.08 -0.03 -0.00 -0.10 -0.02 15 6 0.08 0.00 0.08 0.03 0.00 0.03 0.02 -0.00 0.02 16 6 -0.02 -0.03 -0.01 -0.00 -0.02 0.00 0.00 -0.01 0.00 17 6 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.03 -0.00 0.03 0.02 -0.00 0.02 0.02 -0.00 0.02 19 6 -0.05 -0.01 -0.05 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 20 6 -0.01 0.05 -0.02 -0.01 0.05 -0.02 -0.01 0.04 -0.02 21 6 0.00 -0.00 -0.01 -0.00 0.03 0.01 0.01 0.08 -0.02 22 6 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 -0.13 -0.01 23 6 -0.01 0.04 0.04 -0.00 0.01 0.00 -0.01 0.06 0.02 24 6 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.06 0.04 25 6 0.01 -0.01 -0.05 0.01 -0.02 -0.01 0.02 -0.07 -0.06 26 6 0.02 -0.05 -0.07 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.00 28 6 -0.04 0.06 0.16 0.01 -0.02 -0.06 0.03 -0.04 -0.09 29 6 -0.01 0.02 0.06 0.00 0.01 -0.01 0.00 0.03 -0.02 30 6 0.02 -0.01 -0.07 -0.00 0.00 0.02 -0.01 0.01 0.02 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 32 1 -0.01 0.03 0.02 0.09 -0.46 -0.21 -0.07 0.40 0.15 33 1 0.01 -0.03 -0.04 -0.15 0.32 0.54 0.09 -0.16 -0.37 34 1 -0.25 -0.02 -0.34 -0.13 -0.01 -0.18 -0.10 -0.00 -0.14 35 1 0.20 0.38 0.15 0.14 0.26 0.11 0.12 0.21 0.09 36 1 0.01 0.00 -0.05 0.02 0.04 -0.05 0.04 0.10 -0.16 37 1 0.05 -0.14 -0.20 0.02 -0.04 -0.06 0.06 -0.13 -0.23 38 1 0.09 0.00 -0.40 -0.03 -0.00 0.15 -0.04 0.01 0.20 39 1 -0.05 0.14 0.17 0.01 -0.03 -0.03 0.00 -0.01 -0.00 40 1 -0.04 0.00 0.16 -0.00 -0.00 0.01 -0.03 0.00 0.11 41 1 0.09 -0.27 -0.30 -0.04 0.13 0.12 -0.08 0.28 0.24 42 1 -0.02 0.01 0.01 0.14 0.01 0.00 0.23 -0.03 -0.13 43 1 -0.02 -0.00 0.01 -0.14 -0.03 0.07 -0.19 -0.04 0.05 85 86 87 A A A Frequencies -- 1247.4273 1251.5067 1287.6796 Red. masses -- 3.2934 2.5312 1.5885 Frc consts -- 3.0194 2.3358 1.5519 IR Inten -- 204.7533 143.5478 152.2419 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 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 -0.01 -0.04 -0.01 -0.01 0.01 -0.01 0.07 -0.04 0.01 5 1 0.03 -0.21 -0.03 0.02 -0.10 -0.00 -0.15 0.92 -0.00 6 7 -0.01 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 7 7 -0.01 -0.03 0.05 -0.00 0.01 0.00 -0.00 -0.02 0.01 8 7 0.03 0.08 -0.10 0.00 -0.02 0.01 0.01 0.04 -0.05 9 7 -0.02 0.09 0.08 -0.02 0.11 0.09 -0.01 0.00 0.04 10 7 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 12 6 0.01 -0.08 -0.02 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 6 -0.02 -0.05 0.05 -0.01 0.01 -0.01 0.03 -0.03 0.03 14 6 -0.00 0.19 0.10 0.00 -0.02 0.05 -0.14 -0.01 -0.03 15 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.00 16 6 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.03 -0.00 0.03 17 6 -0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.01 18 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.02 19 6 0.02 0.04 0.02 0.00 0.00 0.00 0.01 -0.00 0.01 20 6 0.01 -0.07 0.02 -0.00 -0.00 -0.00 0.00 0.04 -0.00 21 6 0.04 -0.00 -0.11 0.02 0.05 -0.06 0.02 0.02 0.00 22 6 0.01 -0.11 -0.07 0.02 -0.14 -0.10 0.00 -0.04 -0.03 23 6 -0.02 0.10 0.07 0.03 -0.02 -0.10 0.00 -0.01 -0.00 24 6 -0.02 -0.08 0.09 0.01 -0.14 -0.02 0.00 0.02 -0.00 25 6 0.04 -0.11 -0.11 -0.02 -0.02 0.14 0.00 -0.01 -0.01 26 6 0.00 0.03 -0.03 0.01 0.00 -0.06 0.00 0.00 -0.01 27 6 -0.01 0.00 0.04 -0.00 0.04 -0.00 -0.00 0.00 0.01 28 6 0.01 -0.03 -0.03 -0.02 -0.01 0.08 -0.00 -0.01 0.01 29 6 -0.01 0.05 0.00 0.01 -0.02 -0.03 -0.00 0.01 -0.00 30 6 0.00 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 32 1 0.02 -0.15 -0.05 0.01 -0.05 -0.03 -0.00 0.01 0.02 33 1 -0.01 -0.01 0.08 -0.02 0.04 0.06 0.01 -0.03 -0.03 34 1 0.05 0.01 0.05 0.01 0.00 0.01 -0.05 -0.00 -0.05 35 1 -0.13 -0.29 -0.13 -0.01 -0.03 -0.01 0.05 0.17 0.07 36 1 0.04 0.02 -0.32 -0.01 0.04 0.02 0.03 0.04 -0.14 37 1 0.09 -0.21 -0.36 -0.14 0.49 0.57 -0.02 0.03 0.06 38 1 -0.01 0.01 0.04 0.09 0.07 -0.44 -0.00 -0.01 0.02 39 1 -0.02 0.06 0.08 -0.00 0.05 0.01 -0.01 0.02 0.02 40 1 -0.05 0.01 0.23 0.04 0.01 -0.18 -0.00 0.00 0.01 41 1 -0.06 0.25 0.18 0.02 -0.04 -0.07 0.00 -0.01 -0.01 42 1 -0.28 0.02 0.10 0.06 -0.01 -0.00 -0.06 0.01 -0.07 43 1 0.24 0.07 -0.06 -0.02 -0.01 -0.01 0.08 0.02 0.03 88 89 90 A A A Frequencies -- 1307.4856 1313.1384 1314.0225 Red. masses -- 2.8835 3.5860 1.9984 Frc consts -- 2.9043 3.6432 2.0330 IR Inten -- 27.9615 1000.0297 296.9898 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 -0.01 -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 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.01 5 1 0.01 -0.04 0.00 0.04 -0.28 0.02 -0.01 0.06 -0.01 6 7 0.01 0.17 -0.07 0.00 -0.00 -0.01 0.01 0.03 -0.04 7 7 0.05 -0.01 -0.17 0.00 0.01 -0.00 0.01 0.01 -0.03 8 7 0.02 -0.03 -0.09 0.00 -0.01 0.01 -0.00 -0.03 0.03 9 7 0.00 0.00 -0.01 -0.05 -0.05 0.22 -0.02 -0.02 0.09 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 0.21 0.00 0.00 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.05 0.06 -0.00 0.00 0.01 -0.01 0.00 0.03 13 6 -0.01 0.00 0.04 -0.03 0.01 -0.00 0.00 0.01 -0.02 14 6 0.01 0.01 -0.01 0.04 0.01 0.03 -0.02 -0.04 0.06 15 6 0.00 0.00 0.00 -0.00 0.03 0.00 -0.02 -0.03 -0.02 16 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.00 0.02 17 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.00 18 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.02 0.00 0.03 -0.02 0.01 -0.05 -0.07 22 6 -0.01 -0.02 0.03 0.02 -0.12 -0.10 0.04 0.09 -0.15 23 6 0.00 -0.00 -0.01 0.01 -0.12 -0.06 -0.01 0.00 0.03 24 6 0.00 -0.01 -0.01 0.00 0.23 -0.02 -0.01 0.05 0.04 25 6 -0.00 0.01 0.01 0.01 0.15 -0.14 0.02 -0.06 -0.05 26 6 -0.00 -0.00 0.01 0.00 -0.04 0.01 0.01 0.01 -0.05 27 6 0.00 -0.00 -0.01 0.01 -0.08 0.01 -0.01 0.02 0.04 28 6 -0.00 0.00 -0.00 -0.00 0.07 -0.02 0.00 -0.05 0.02 29 6 0.00 -0.00 0.00 -0.01 -0.01 0.07 0.00 0.03 -0.02 30 6 -0.00 0.00 0.00 0.01 -0.07 -0.03 -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 -0.19 0.59 0.56 -0.00 0.00 -0.00 -0.02 0.06 0.06 33 1 -0.06 0.07 0.23 0.01 -0.01 -0.01 -0.03 0.04 0.09 34 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.03 0.00 0.03 35 1 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 0.03 0.07 0.05 36 1 0.05 0.04 -0.21 0.10 0.08 -0.40 -0.22 -0.16 0.87 37 1 -0.00 0.01 0.01 -0.07 0.14 0.30 0.00 -0.05 -0.03 38 1 0.00 0.00 -0.02 -0.09 -0.13 0.46 -0.02 -0.02 0.12 39 1 0.00 -0.01 -0.01 -0.06 0.13 0.19 -0.02 0.06 0.07 40 1 0.00 -0.00 -0.02 0.01 0.01 -0.06 -0.01 0.02 0.05 41 1 0.00 -0.01 -0.01 0.06 -0.23 -0.16 -0.00 0.03 0.01 42 1 0.01 0.01 0.02 0.10 -0.02 -0.00 -0.01 0.00 0.06 43 1 -0.09 0.03 0.13 0.09 0.01 -0.08 0.04 -0.05 -0.09 91 92 93 A A A Frequencies -- 1327.0629 1340.5164 1352.6415 Red. masses -- 3.2627 6.8975 2.2359 Frc consts -- 3.3854 7.3027 2.4102 IR Inten -- 255.2124 2.6420 138.7007 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 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.49 0.01 -0.02 0.08 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.03 -0.14 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.05 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.03 -0.05 -0.03 -0.03 0.16 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 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 0.00 -0.00 0.01 0.01 0.02 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.03 -0.03 0.13 13 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.07 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.06 -0.03 15 6 -0.00 -0.02 -0.00 -0.07 -0.28 -0.05 0.01 0.00 0.01 16 6 0.01 0.01 0.01 0.15 -0.05 0.18 0.01 -0.01 0.01 17 6 -0.00 0.00 -0.00 -0.10 0.28 -0.12 -0.01 0.01 -0.02 18 6 0.00 -0.01 0.00 -0.07 -0.27 -0.07 -0.02 -0.02 -0.02 19 6 -0.00 0.01 -0.00 0.16 -0.03 0.18 0.03 -0.00 0.03 20 6 -0.01 0.00 -0.01 -0.06 0.32 -0.11 -0.00 0.01 -0.01 21 6 0.02 -0.00 -0.05 -0.01 -0.02 0.01 -0.01 0.00 0.02 22 6 0.01 0.01 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.03 23 6 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 24 6 -0.00 -0.10 0.01 0.00 -0.01 -0.00 0.00 0.05 -0.01 25 6 -0.00 0.11 -0.02 -0.00 -0.02 0.02 0.00 -0.06 0.02 26 6 -0.03 -0.04 0.14 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.12 -0.05 -0.00 0.01 0.00 -0.01 0.03 0.03 28 6 -0.01 0.28 -0.09 -0.00 0.01 -0.00 -0.00 0.02 -0.00 29 6 -0.02 -0.06 0.11 0.00 -0.00 -0.01 0.01 0.00 -0.04 30 6 0.03 -0.12 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.00 -0.05 -0.02 -0.06 0.11 34 1 0.00 0.01 0.00 -0.01 -0.04 -0.06 -0.05 -0.01 -0.06 35 1 0.02 0.02 0.01 0.12 0.24 0.14 -0.02 -0.00 -0.01 36 1 -0.10 -0.05 0.36 0.07 0.00 -0.18 0.07 0.03 -0.26 37 1 -0.01 0.06 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.05 38 1 0.09 0.05 -0.43 0.02 0.02 -0.09 0.03 0.03 -0.18 39 1 0.08 -0.31 -0.20 0.02 -0.06 -0.05 0.04 -0.16 -0.12 40 1 -0.07 -0.11 0.37 -0.01 -0.01 0.06 -0.04 -0.05 0.22 41 1 -0.08 0.27 0.23 -0.01 0.05 0.04 -0.03 0.12 0.10 42 1 -0.05 0.01 0.03 0.03 -0.01 -0.06 -0.28 0.02 0.31 43 1 -0.01 -0.02 -0.01 -0.14 0.06 0.18 0.46 -0.09 -0.49 94 95 96 A A A Frequencies -- 1353.4302 1377.3921 1397.1340 Red. masses -- 1.9642 1.3547 2.8679 Frc consts -- 2.1198 1.5143 3.2983 IR Inten -- 714.0296 32.2876 0.7575 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 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.04 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.06 0.00 -0.00 -0.00 0.02 0.02 -0.10 7 7 -0.00 -0.02 0.00 -0.00 0.02 0.01 -0.05 0.08 0.14 8 7 0.02 0.01 -0.06 0.03 0.00 -0.03 0.00 0.12 -0.06 9 7 -0.01 -0.05 0.03 0.00 0.01 -0.01 -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 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.05 -0.14 -0.16 12 6 0.01 0.02 -0.04 -0.01 -0.00 0.03 -0.04 -0.07 0.19 13 6 -0.03 0.00 0.04 -0.12 0.00 0.08 0.03 -0.03 -0.00 14 6 0.02 -0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.02 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.03 -0.01 18 6 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.03 0.02 0.03 19 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.02 -0.03 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.02 0.00 21 6 -0.01 -0.00 0.03 0.00 -0.01 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 -0.06 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 24 6 0.00 0.14 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.12 0.03 -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 0.06 0.07 0.00 -0.01 -0.01 -0.00 0.00 0.00 28 6 -0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.09 -0.00 -0.00 0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.02 -0.02 0.07 0.02 -0.02 0.34 0.03 33 1 0.02 0.01 -0.07 0.03 -0.08 -0.08 0.09 -0.40 -0.28 34 1 0.02 -0.01 0.03 0.01 0.02 0.01 0.11 -0.02 0.13 35 1 -0.01 -0.00 0.00 0.04 0.11 0.04 0.00 -0.08 -0.01 36 1 0.03 0.01 -0.10 -0.02 -0.01 0.03 -0.01 -0.01 0.04 37 1 -0.03 0.03 0.13 0.01 -0.01 -0.03 -0.00 0.00 0.00 38 1 0.07 0.05 -0.35 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.10 -0.36 -0.27 -0.01 0.04 0.02 0.00 -0.00 -0.00 40 1 -0.10 -0.10 0.52 0.01 0.01 -0.06 -0.00 -0.00 0.01 41 1 -0.08 0.27 0.23 0.00 -0.01 -0.01 -0.00 -0.00 0.00 42 1 0.23 -0.03 -0.16 0.60 -0.13 -0.27 0.09 0.00 -0.37 43 1 -0.07 0.05 0.12 0.58 0.11 -0.36 -0.41 -0.00 0.35 97 98 99 A A A Frequencies -- 1402.9205 1411.3389 1441.7196 Red. masses -- 3.0219 3.0997 2.9221 Frc consts -- 3.5043 3.6377 3.5785 IR Inten -- 78.2066 259.0747 206.0483 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 0.02 0.02 0.02 0.00 0.00 0.00 3 9 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 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 0.02 -0.00 -0.03 0.06 -0.00 0.01 -0.00 6 7 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.01 0.01 0.02 -0.01 0.02 0.03 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.00 0.01 -0.00 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.01 -0.00 13 6 0.03 -0.01 -0.02 -0.01 0.01 0.03 -0.01 -0.00 0.00 14 6 0.04 0.02 0.04 -0.00 -0.06 -0.01 -0.01 0.00 0.00 15 6 -0.13 -0.01 -0.14 0.02 0.19 0.01 -0.00 -0.01 -0.00 16 6 0.05 0.12 0.05 0.06 -0.04 0.08 0.01 0.00 0.01 17 6 0.12 -0.10 0.13 -0.06 -0.12 -0.07 -0.00 -0.01 -0.00 18 6 -0.11 -0.11 -0.11 -0.07 0.04 -0.08 0.00 0.01 0.00 19 6 0.02 0.12 0.01 0.18 -0.01 0.19 0.00 0.00 0.00 20 6 0.06 -0.12 0.08 -0.10 -0.05 -0.10 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.02 22 6 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.05 0.02 24 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.10 -0.04 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.13 -0.03 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.13 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.15 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.10 -0.13 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 32 1 0.00 0.04 -0.00 -0.01 0.08 0.02 0.00 -0.00 -0.00 33 1 0.01 -0.04 -0.02 0.03 -0.06 -0.09 -0.00 0.00 0.01 34 1 -0.21 0.16 -0.28 -0.46 -0.01 -0.60 -0.02 0.01 -0.02 35 1 0.18 0.71 0.22 -0.20 -0.23 -0.17 -0.00 -0.02 -0.01 36 1 0.00 0.00 -0.04 -0.04 -0.01 0.17 -0.02 -0.00 0.06 37 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.03 -0.12 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.19 0.40 39 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.09 -0.42 -0.20 40 1 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.04 -0.20 0.27 41 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.09 -0.45 -0.22 42 1 -0.11 0.01 0.05 0.13 0.01 -0.19 0.03 -0.01 -0.02 43 1 -0.17 0.02 0.16 -0.06 -0.07 -0.01 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.7477 1469.8977 1481.7988 Red. masses -- 2.2925 4.7762 1.3869 Frc consts -- 2.8663 6.0800 1.7942 IR Inten -- 46.3973 157.3862 9.0241 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 0.00 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 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.00 6 7 0.01 0.03 -0.05 -0.00 0.00 0.00 -0.01 -0.01 0.03 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.05 8 7 -0.06 0.18 0.13 0.00 0.00 -0.00 0.01 -0.09 -0.07 9 7 0.00 -0.00 -0.00 0.05 0.07 -0.21 0.00 0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.02 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.07 0.01 13 6 -0.02 -0.08 -0.09 -0.01 0.00 0.02 -0.01 -0.00 -0.06 14 6 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.00 15 6 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 18 6 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 -0.00 0.03 0.04 -0.07 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.03 -0.02 0.11 0.00 0.00 -0.00 23 6 0.00 -0.01 -0.00 0.04 -0.14 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.01 -0.10 0.02 0.39 -0.00 -0.00 0.02 25 6 0.00 -0.00 -0.00 0.02 -0.00 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.03 0.02 -0.12 0.00 0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.06 0.05 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.01 -0.06 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.05 -0.00 -0.00 0.00 -0.02 0.14 0.03 33 1 -0.07 0.02 0.25 -0.00 0.00 0.01 0.03 -0.00 -0.12 34 1 -0.03 -0.00 -0.04 0.02 -0.01 0.03 -0.01 0.00 -0.02 35 1 -0.02 -0.04 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.05 0.02 0.15 0.00 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.11 0.29 0.43 -0.00 0.01 0.01 38 1 0.00 0.00 -0.00 -0.07 -0.07 0.36 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.01 -0.06 0.13 0.21 -0.00 0.00 0.01 40 1 -0.00 0.00 0.00 -0.07 -0.04 0.32 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.03 0.09 0.12 -0.00 0.00 0.00 42 1 0.50 -0.23 0.11 -0.00 0.02 -0.11 0.15 -0.15 0.72 43 1 0.05 0.54 0.42 0.01 -0.08 -0.07 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1539.5467 1541.4305 1544.2198 Red. masses -- 3.5015 2.9363 6.2461 Frc consts -- 4.8897 4.1105 8.7756 IR Inten -- 94.1599 54.2632 1335.3206 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 0.02 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 -0.01 0.00 -0.01 5 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.05 0.02 6 7 0.04 -0.05 -0.13 0.02 -0.03 -0.08 -0.01 0.01 0.04 7 7 0.02 -0.09 -0.06 0.01 -0.05 -0.04 -0.00 0.02 0.01 8 7 0.02 -0.00 -0.09 0.02 -0.01 -0.07 -0.01 0.00 0.03 9 7 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.02 0.01 10 7 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.05 0.17 0.13 -0.03 0.11 0.08 0.01 -0.04 -0.03 12 6 -0.06 0.07 0.21 -0.04 0.05 0.13 0.02 -0.02 -0.06 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.04 0.03 15 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.14 -0.29 -0.13 16 6 0.02 0.03 0.03 -0.00 -0.01 -0.00 0.14 0.15 0.15 17 6 -0.00 -0.06 0.00 -0.00 0.02 -0.00 -0.03 -0.30 -0.02 18 6 0.01 0.06 0.01 -0.00 -0.01 -0.00 0.09 0.31 0.09 19 6 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.06 -0.09 -0.06 20 6 0.00 0.04 -0.00 0.00 -0.01 0.00 0.01 0.18 -0.01 21 6 -0.02 -0.03 0.08 0.02 0.02 -0.07 0.02 0.01 -0.05 22 6 0.02 0.03 -0.07 -0.02 -0.02 0.06 -0.02 -0.02 0.05 23 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.03 24 6 0.01 -0.04 -0.03 -0.02 0.05 0.07 -0.00 0.07 0.01 25 6 -0.02 0.04 0.08 0.04 -0.07 -0.13 0.01 -0.02 -0.04 26 6 0.01 0.03 -0.06 -0.01 -0.04 0.09 -0.01 -0.02 0.04 27 6 0.01 -0.07 -0.03 -0.02 0.09 0.05 -0.01 0.03 0.01 28 6 -0.02 0.02 0.08 0.03 -0.03 -0.12 0.01 -0.02 -0.03 29 6 0.01 0.04 -0.08 -0.02 -0.06 0.12 -0.00 -0.01 0.02 30 6 0.01 -0.07 -0.02 -0.02 0.11 0.03 -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 0.07 -0.45 -0.12 0.04 -0.28 -0.07 -0.02 0.12 0.03 33 1 0.10 -0.30 -0.33 0.06 -0.19 -0.21 -0.03 0.08 0.09 34 1 -0.05 0.04 -0.07 0.01 -0.01 0.01 -0.24 0.19 -0.36 35 1 -0.03 -0.07 -0.04 0.01 0.01 0.01 -0.15 -0.36 -0.22 36 1 0.04 -0.01 -0.13 -0.03 0.01 0.11 -0.01 0.00 0.03 37 1 0.01 -0.02 -0.04 -0.02 0.04 0.08 -0.01 0.02 0.04 38 1 -0.06 -0.03 0.28 0.08 0.04 -0.41 0.03 0.01 -0.14 39 1 -0.06 0.17 0.17 0.08 -0.26 -0.25 0.02 -0.06 -0.08 40 1 -0.05 -0.02 0.26 0.08 0.03 -0.39 0.02 0.01 -0.09 41 1 -0.06 0.16 0.18 0.09 -0.25 -0.28 0.02 -0.05 -0.06 42 1 -0.00 -0.02 0.07 0.03 -0.02 0.06 -0.07 0.03 -0.05 43 1 -0.06 0.08 0.14 -0.02 0.07 0.09 0.03 -0.08 -0.08 106 107 108 A A A Frequencies -- 1562.5394 1593.8414 1607.9275 Red. masses -- 6.2344 6.2997 7.4261 Frc consts -- 8.9682 9.4289 11.3121 IR Inten -- 288.6599 9.3827 12.2507 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.03 0.04 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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.07 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -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 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 14 6 0.04 -0.00 -0.07 0.01 -0.00 -0.02 0.02 -0.01 -0.03 15 6 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.11 0.13 -0.12 16 6 -0.02 0.02 -0.02 -0.02 0.01 -0.03 0.26 -0.11 0.30 17 6 0.03 -0.06 0.03 0.02 -0.02 0.02 -0.19 0.23 -0.24 18 6 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 0.11 -0.02 0.12 19 6 0.02 -0.02 0.03 0.02 -0.00 0.02 -0.18 0.06 -0.21 20 6 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.11 -0.26 0.15 21 6 -0.12 -0.13 0.37 -0.03 -0.03 0.09 -0.03 -0.02 0.08 22 6 0.10 0.13 -0.36 0.03 0.02 -0.10 0.02 0.02 -0.06 23 6 -0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.09 0.19 -0.02 -0.09 0.09 -0.01 -0.02 0.03 25 6 0.03 -0.11 -0.06 0.00 0.32 -0.16 0.00 0.02 -0.01 26 6 0.01 0.02 -0.04 -0.02 -0.18 0.16 0.00 -0.01 0.01 27 6 -0.01 -0.02 0.04 -0.04 0.26 0.05 -0.00 0.02 0.01 28 6 0.01 0.09 -0.10 0.02 -0.30 0.07 0.00 -0.02 -0.00 29 6 -0.02 -0.07 0.12 0.01 0.15 -0.12 -0.00 0.01 0.00 30 6 -0.01 0.10 0.01 0.03 -0.21 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 -0.01 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.05 0.06 -0.00 0.00 0.01 -0.00 0.00 0.01 34 1 0.01 0.02 0.01 0.03 0.01 0.04 -0.37 -0.08 -0.45 35 1 -0.03 0.01 -0.01 -0.00 0.02 -0.00 0.02 -0.22 0.07 36 1 0.17 -0.05 -0.54 0.04 -0.01 -0.12 0.03 0.00 -0.13 37 1 -0.03 0.08 0.13 -0.02 0.08 0.08 -0.01 0.02 0.02 38 1 0.00 0.02 -0.02 0.10 -0.11 -0.40 0.01 -0.01 -0.02 39 1 0.01 -0.10 -0.02 0.10 -0.22 -0.36 0.01 -0.02 -0.03 40 1 0.06 -0.01 -0.27 -0.06 0.10 0.21 -0.00 0.01 0.00 41 1 0.06 -0.15 -0.20 -0.06 0.07 0.23 -0.00 0.00 0.01 42 1 -0.05 0.02 -0.03 -0.01 0.00 -0.00 -0.03 0.01 -0.02 43 1 -0.05 -0.05 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1644.6719 2322.8161 3098.2190 Red. masses -- 5.6134 12.6817 1.0645 Frc consts -- 8.9462 40.3141 6.0206 IR Inten -- 6.1457 294.6601 11.6347 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 -0.01 0.14 -0.19 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 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 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 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 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.06 -0.02 -0.28 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -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 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.07 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.34 -0.00 -0.00 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 0.09 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.45 -0.53 0.59 112 113 114 A A A Frequencies -- 3127.3740 3178.2390 3198.4768 Red. masses -- 1.0884 1.1025 1.0893 Frc consts -- 6.2717 6.5616 6.5655 IR Inten -- 210.6268 0.6401 4.7002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -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 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.62 -0.47 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.66 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.44 0.51 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.25 0.04 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.10 42 1 -0.00 -0.00 -0.00 0.23 0.88 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.22 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3200.1562 3203.7492 3205.9412 Red. masses -- 1.0901 1.0886 1.0910 Frc consts -- 6.5773 6.5833 6.6066 IR Inten -- 0.7231 28.2388 3.9774 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 0.01 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.08 -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 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.07 -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 -0.07 -0.00 0.04 0.99 0.02 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 0.99 0.11 0.00 0.07 0.01 37 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.03 -0.18 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.02 0.14 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.84 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.27 0.31 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.00 0.01 0.00 43 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3211.5784 3215.7955 3248.4373 Red. masses -- 1.0954 1.0947 1.0976 Frc consts -- 6.6570 6.6702 6.8241 IR Inten -- 12.2152 3.3228 3.0936 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 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -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 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 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 -0.21 -0.41 0.88 33 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.01 -0.07 0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.10 0.69 0.10 -0.01 0.09 0.01 -0.00 0.00 0.00 39 1 0.06 0.45 -0.52 0.01 0.07 -0.08 0.00 0.00 -0.00 40 1 -0.01 0.04 0.01 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.08 -0.10 -0.08 -0.58 0.67 -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 -0.00 121 122 123 A A A Frequencies -- 3251.2968 3268.8483 3791.7650 Red. masses -- 1.0940 1.1005 1.0664 Frc consts -- 6.8136 6.9286 9.0334 IR Inten -- 65.2274 3.2754 72.9749 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 0.96 0.22 0.16 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -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 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.83 -0.53 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.15 0.80 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.10 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5882.82621******************** X -0.20512 0.69868 0.68540 Y 0.01498 -0.69796 0.71598 Z 0.97862 0.15713 0.13270 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01472 0.00278 0.00263 Rotational constants (GHZ): 0.30678 0.05802 0.05478 Zero-point vibrational energy 791177.6 (Joules/Mol) 189.09599 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.76 29.80 39.89 40.44 59.32 (Kelvin) 62.35 82.59 88.55 120.96 148.72 179.40 198.97 214.86 235.99 247.64 268.57 316.56 338.52 389.38 406.77 415.40 443.13 491.94 514.19 543.56 555.75 571.36 583.70 635.86 644.04 660.92 669.90 697.61 770.51 778.69 798.83 806.65 828.08 835.41 846.95 872.41 907.39 931.81 945.93 951.09 965.07 990.54 1029.25 1053.53 1074.62 1077.90 1131.97 1161.57 1192.62 1213.57 1220.28 1223.44 1251.54 1256.06 1267.99 1291.37 1292.92 1308.68 1323.10 1355.18 1397.82 1418.71 1425.15 1442.58 1458.25 1464.79 1480.92 1484.46 1555.33 1626.84 1646.98 1655.69 1665.06 1694.27 1731.25 1756.57 1761.66 1769.87 1773.37 1794.77 1800.64 1852.68 1881.18 1889.31 1890.59 1909.35 1928.70 1946.15 1947.28 1981.76 2010.16 2018.49 2030.60 2074.31 2095.94 2114.85 2131.98 2215.06 2217.77 2221.79 2248.15 2293.18 2313.45 2366.32 3342.01 4457.65 4499.59 4572.78 4601.89 4604.31 4609.48 4612.63 4620.74 4626.81 4673.78 4677.89 4703.14 5455.50 Zero-point correction= 0.301344 (Hartree/Particle) Thermal correction to Energy= 0.326591 Thermal correction to Enthalpy= 0.327535 Thermal correction to Gibbs Free Energy= 0.241898 Sum of electronic and zero-point Energies= -1754.832552 Sum of electronic and thermal Energies= -1754.807305 Sum of electronic and thermal Enthalpies= -1754.806361 Sum of electronic and thermal Free Energies= -1754.891998 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.939 96.280 180.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.042 Vibrational 203.161 90.318 99.193 Vibration 1 0.593 1.986 7.381 Vibration 2 0.593 1.986 6.565 Vibration 3 0.593 1.984 5.986 Vibration 4 0.593 1.984 5.959 Vibration 5 0.594 1.981 5.199 Vibration 6 0.595 1.980 5.101 Vibration 7 0.596 1.975 4.545 Vibration 8 0.597 1.973 4.407 Vibration 9 0.601 1.960 3.794 Vibration 10 0.605 1.947 3.390 Vibration 11 0.610 1.928 3.026 Vibration 12 0.614 1.915 2.827 Vibration 13 0.618 1.903 2.681 Vibration 14 0.623 1.887 2.503 Vibration 15 0.626 1.877 2.412 Vibration 16 0.632 1.858 2.261 Vibration 17 0.647 1.811 1.959 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.727 1.592 Vibration 20 0.682 1.706 1.517 Vibration 21 0.685 1.695 1.481 Vibration 22 0.698 1.659 1.373 Vibration 23 0.721 1.592 1.203 Vibration 24 0.733 1.560 1.133 Vibration 25 0.748 1.517 1.048 Vibration 26 0.755 1.500 1.015 Vibration 27 0.764 1.476 0.973 Vibration 28 0.771 1.458 0.942 Vibration 29 0.802 1.379 0.821 Vibration 30 0.807 1.366 0.803 Vibration 31 0.817 1.340 0.768 Vibration 32 0.823 1.326 0.750 Vibration 33 0.841 1.284 0.697 Vibration 34 0.891 1.171 0.575 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.533 Vibration 37 0.916 1.116 0.523 Vibration 38 0.932 1.084 0.494 Vibration 39 0.937 1.073 0.484 Vibration 40 0.946 1.056 0.470 Vibration 41 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.543084-111 -111.265133 -256.197437 Total V=0 0.220393D+28 27.343197 62.960039 Vib (Bot) 0.575334-127 -127.240080 -292.981112 Vib (Bot) 1 0.150882D+02 1.178637 2.713913 Vib (Bot) 2 0.100001D+02 1.000006 2.302598 Vib (Bot) 3 0.746804D+01 0.873206 2.010632 Vib (Bot) 4 0.736759D+01 0.867325 1.997090 Vib (Bot) 5 0.501749D+01 0.700487 1.612931 Vib (Bot) 6 0.477326D+01 0.678815 1.563030 Vib (Bot) 7 0.359857D+01 0.556130 1.280537 Vib (Bot) 8 0.335453D+01 0.525632 1.210313 Vib (Bot) 9 0.244813D+01 0.388835 0.895325 Vib (Bot) 10 0.198421D+01 0.297587 0.685220 Vib (Bot) 11 0.163715D+01 0.214088 0.492956 Vib (Bot) 12 0.147100D+01 0.167611 0.385939 Vib (Bot) 13 0.135806D+01 0.132920 0.306061 Vib (Bot) 14 0.123103D+01 0.090270 0.207854 Vib (Bot) 15 0.117006D+01 0.068209 0.157057 Vib (Bot) 16 0.107347D+01 0.030792 0.070900 Vib (Bot) 17 0.899029D+00 -0.046226 -0.106440 Vib (Bot) 18 0.835154D+00 -0.078234 -0.180140 Vib (Bot) 19 0.713879D+00 -0.146375 -0.337041 Vib (Bot) 20 0.679063D+00 -0.168090 -0.387041 Vib (Bot) 21 0.662825D+00 -0.178601 -0.411244 Vib (Bot) 22 0.614666D+00 -0.211361 -0.486676 Vib (Bot) 23 0.542410D+00 -0.265673 -0.611734 Vib (Bot) 24 0.513765D+00 -0.289236 -0.665990 Vib (Bot) 25 0.479317D+00 -0.319378 -0.735394 Vib (Bot) 26 0.466029D+00 -0.331587 -0.763507 Vib (Bot) 27 0.449771D+00 -0.347008 -0.799016 Vib (Bot) 28 0.437503D+00 -0.359019 -0.826672 Vib (Bot) 29 0.390553D+00 -0.408320 -0.940193 Vib (Bot) 30 0.383835D+00 -0.415856 -0.957543 Vib (Bot) 31 0.370461D+00 -0.431258 -0.993008 Vib (Bot) 32 0.363605D+00 -0.439370 -1.011688 Vib (Bot) 33 0.343491D+00 -0.464084 -1.068593 Vib (Bot) 34 0.297096D+00 -0.527103 -1.213699 Vib (Bot) 35 0.292403D+00 -0.534018 -1.229621 Vib (Bot) 36 0.281232D+00 -0.550935 -1.268574 Vib (Bot) 37 0.277040D+00 -0.557458 -1.283593 Vib (Bot) 38 0.265940D+00 -0.575217 -1.324486 Vib (Bot) 39 0.262271D+00 -0.581250 -1.338377 Vib (Bot) 40 0.256615D+00 -0.590719 -1.360180 Vib (Bot) 41 0.244645D+00 -0.611463 -1.407946 Vib (V=0) 0.233480D+12 11.368250 26.176364 Vib (V=0) 1 0.155965D+02 1.193026 2.747045 Vib (V=0) 2 0.105126D+02 1.021711 2.352577 Vib (V=0) 3 0.798476D+01 0.902262 2.077534 Vib (V=0) 4 0.788453D+01 0.896776 2.064903 Vib (V=0) 5 0.554235D+01 0.743694 1.712418 Vib (V=0) 6 0.529938D+01 0.724225 1.667590 Vib (V=0) 7 0.413314D+01 0.616280 1.419038 Vib (V=0) 8 0.389159D+01 0.590127 1.358818 Vib (V=0) 9 0.299867D+01 0.476928 1.098168 Vib (V=0) 10 0.254624D+01 0.405899 0.934616 Vib (V=0) 11 0.221180D+01 0.344746 0.793806 Vib (V=0) 12 0.205365D+01 0.312526 0.719619 Vib (V=0) 13 0.194718D+01 0.289407 0.666384 Vib (V=0) 14 0.182870D+01 0.262142 0.603605 Vib (V=0) 15 0.177242D+01 0.248566 0.572345 Vib (V=0) 16 0.168421D+01 0.226396 0.521295 Vib (V=0) 17 0.152871D+01 0.184326 0.424427 Vib (V=0) 18 0.147339D+01 0.168317 0.387564 Vib (V=0) 19 0.137156D+01 0.137216 0.315952 Vib (V=0) 20 0.134328D+01 0.128168 0.295117 Vib (V=0) 21 0.133026D+01 0.123938 0.285377 Vib (V=0) 22 0.129235D+01 0.111379 0.256460 Vib (V=0) 23 0.123770D+01 0.092617 0.213259 Vib (V=0) 24 0.121691D+01 0.085257 0.196312 Vib (V=0) 25 0.119264D+01 0.076508 0.176166 Vib (V=0) 26 0.118351D+01 0.073171 0.168483 Vib (V=0) 27 0.117253D+01 0.069123 0.159162 Vib (V=0) 28 0.116439D+01 0.066097 0.152194 Vib (V=0) 29 0.113445D+01 0.054787 0.126151 Vib (V=0) 30 0.113034D+01 0.053209 0.122519 Vib (V=0) 31 0.112229D+01 0.050104 0.115369 Vib (V=0) 32 0.111823D+01 0.048531 0.111747 Vib (V=0) 33 0.110662D+01 0.043998 0.101309 Vib (V=0) 34 0.108161D+01 0.034069 0.078447 Vib (V=0) 35 0.107922D+01 0.033111 0.076242 Vib (V=0) 36 0.107367D+01 0.030869 0.071078 Vib (V=0) 37 0.107162D+01 0.030041 0.069173 Vib (V=0) 38 0.106632D+01 0.027890 0.064218 Vib (V=0) 39 0.106461D+01 0.027191 0.062610 Vib (V=0) 40 0.106201D+01 0.026127 0.060160 Vib (V=0) 41 0.105664D+01 0.023928 0.055097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277936D+08 7.443945 17.140317 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005827 -0.000009598 0.000009984 2 9 -0.000000506 0.000001648 0.000002046 3 9 0.000014451 0.000010988 0.000017198 4 8 -0.000003299 -0.000018391 -0.000004079 5 1 -0.000003072 0.000001642 0.000003072 6 7 0.000006097 0.000002604 0.000004913 7 7 0.000012237 -0.000005713 -0.000001290 8 7 -0.000009460 -0.000003175 0.000009888 9 7 0.000001201 -0.000011509 -0.000012401 10 7 -0.000000265 -0.000000306 0.000009494 11 6 -0.000010916 0.000008778 -0.000015095 12 6 -0.000003268 -0.000003105 -0.000011515 13 6 -0.000012445 -0.000004388 0.000003628 14 6 0.000018903 0.000016676 -0.000011423 15 6 0.000000144 -0.000012445 0.000008275 16 6 -0.000000920 0.000015188 -0.000003206 17 6 -0.000003874 -0.000011724 -0.000007510 18 6 0.000001869 0.000026223 0.000008238 19 6 0.000012728 -0.000012752 0.000015510 20 6 -0.000027148 0.000010291 -0.000036438 21 6 -0.000007038 -0.000003715 0.000010730 22 6 0.000001781 0.000022885 0.000000564 23 6 0.000002617 0.000004804 -0.000008351 24 6 0.000000151 -0.000006842 0.000000959 25 6 -0.000001379 -0.000004700 0.000006703 26 6 0.000001568 -0.000006681 -0.000005600 27 6 -0.000000277 -0.000004978 0.000007801 28 6 -0.000000092 -0.000002378 0.000004577 29 6 0.000001605 0.000004586 -0.000001481 30 6 0.000002706 0.000000134 0.000001955 31 6 0.000007833 -0.000009621 -0.000011937 32 1 -0.000001359 0.000001116 0.000000232 33 1 -0.000003211 0.000005244 0.000000880 34 1 -0.000000200 0.000005062 0.000004922 35 1 0.000000434 -0.000000789 0.000002102 36 1 0.000000256 0.000000017 -0.000003551 37 1 -0.000000046 0.000000117 -0.000002009 38 1 -0.000001367 0.000001610 0.000001120 39 1 0.000001027 -0.000001843 -0.000003322 40 1 0.000003596 -0.000004646 0.000000391 41 1 0.000001457 -0.000001751 0.000002519 42 1 0.000003225 -0.000001554 -0.000000381 43 1 0.000000082 0.000002989 0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036438 RMS 0.000008547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023026 RMS 0.000004016 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 --- 0.00140 0.00229 0.00255 0.00496 0.00574 Eigenvalues --- 0.00804 0.00892 0.01245 0.01479 0.01548 Eigenvalues --- 0.01572 0.01678 0.01720 0.01792 0.01900 Eigenvalues --- 0.02030 0.02252 0.02283 0.02293 0.02330 Eigenvalues --- 0.02417 0.02500 0.02650 0.02757 0.02763 Eigenvalues --- 0.02819 0.02887 0.03160 0.03325 0.03555 Eigenvalues --- 0.03640 0.04223 0.04287 0.04696 0.05120 Eigenvalues --- 0.05750 0.05800 0.06313 0.06425 0.06972 Eigenvalues --- 0.07239 0.08298 0.08347 0.09815 0.10833 Eigenvalues --- 0.10952 0.11052 0.11278 0.11592 0.11696 Eigenvalues --- 0.11759 0.11957 0.11980 0.12531 0.12752 Eigenvalues --- 0.13072 0.15107 0.15854 0.15888 0.15993 Eigenvalues --- 0.17254 0.17484 0.17585 0.17757 0.19098 Eigenvalues --- 0.19227 0.19403 0.19544 0.20249 0.20793 Eigenvalues --- 0.21508 0.22393 0.23285 0.23357 0.23890 Eigenvalues --- 0.25333 0.26159 0.26564 0.26653 0.27547 Eigenvalues --- 0.29019 0.29163 0.30706 0.32972 0.33113 Eigenvalues --- 0.33772 0.34274 0.34846 0.35186 0.35386 Eigenvalues --- 0.35714 0.35823 0.36089 0.36329 0.36391 Eigenvalues --- 0.36483 0.36595 0.36797 0.36890 0.37311 Eigenvalues --- 0.37372 0.37608 0.37802 0.38455 0.41239 Eigenvalues --- 0.41521 0.41583 0.42048 0.42949 0.44044 Eigenvalues --- 0.45226 0.45324 0.46075 0.46345 0.48109 Eigenvalues --- 0.50631 0.50735 0.51427 0.51780 0.52172 Eigenvalues --- 0.54649 0.59547 1.21720 Angle between quadratic step and forces= 78.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053987 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37599 0.00001 0.00000 0.00009 0.00009 3.37608 R2 3.17251 -0.00001 0.00000 -0.00004 -0.00004 3.17247 R3 2.58918 0.00000 0.00000 -0.00001 -0.00001 2.58917 R4 2.64532 0.00002 0.00000 0.00011 0.00011 2.64543 R5 1.82468 0.00000 0.00000 0.00001 0.00001 1.82468 R6 2.68080 0.00002 0.00000 0.00008 0.00008 2.68087 R7 2.57681 0.00000 0.00000 0.00001 0.00001 2.57682 R8 2.49959 0.00000 0.00000 -0.00001 -0.00001 2.49958 R9 2.57469 0.00001 0.00000 0.00001 0.00001 2.57471 R10 2.49543 -0.00000 0.00000 -0.00001 -0.00001 2.49543 R11 2.55096 -0.00000 0.00000 0.00001 0.00001 2.55096 R12 2.74052 0.00000 0.00000 0.00002 0.00002 2.74054 R13 2.54871 -0.00001 0.00000 -0.00004 -0.00004 2.54867 R14 2.51576 0.00001 0.00000 0.00001 0.00001 2.51577 R15 2.18469 0.00001 0.00000 0.00001 0.00001 2.18470 R16 2.03994 -0.00000 0.00000 -0.00000 -0.00000 2.03994 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03721 R18 2.95346 -0.00001 0.00000 -0.00008 -0.00008 2.95338 R19 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05160 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.95636 0.00000 0.00000 -0.00002 -0.00002 2.95634 R22 2.81295 0.00001 0.00000 0.00004 0.00004 2.81299 R23 2.64700 -0.00001 0.00000 -0.00002 -0.00002 2.64698 R24 2.64076 0.00001 0.00000 0.00002 0.00002 2.64078 R25 2.61728 -0.00000 0.00000 -0.00000 -0.00000 2.61728 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.62873 0.00001 0.00000 0.00004 0.00004 2.62877 R28 2.63652 -0.00000 0.00000 -0.00001 -0.00001 2.63651 R29 2.05545 -0.00000 0.00000 -0.00001 -0.00001 2.05545 R30 2.58601 -0.00002 0.00000 -0.00008 -0.00008 2.58594 R31 2.59771 -0.00000 0.00000 -0.00001 -0.00001 2.59769 R32 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R33 2.67893 -0.00001 0.00000 -0.00001 -0.00001 2.67892 R34 2.04025 -0.00000 0.00000 -0.00000 -0.00000 2.04025 R35 2.78521 0.00001 0.00000 0.00002 0.00002 2.78523 R36 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R37 2.65322 0.00000 0.00000 0.00001 0.00001 2.65322 R38 2.62161 0.00000 0.00000 0.00001 0.00001 2.62161 R39 2.04486 -0.00000 0.00000 -0.00001 -0.00001 2.04484 R40 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R41 2.04508 -0.00000 0.00000 -0.00001 -0.00001 2.04507 R42 2.65258 0.00000 0.00000 0.00001 0.00001 2.65259 R43 2.70201 -0.00001 0.00000 -0.00002 -0.00002 2.70199 R44 2.61844 -0.00000 0.00000 -0.00001 -0.00001 2.61844 R45 2.04550 -0.00000 0.00000 -0.00001 -0.00001 2.04549 R46 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 A1 1.55100 0.00000 0.00000 -0.00001 -0.00001 1.55099 A2 1.92525 -0.00000 0.00000 -0.00004 -0.00004 1.92521 A3 1.79586 0.00000 0.00000 0.00001 0.00001 1.79586 A4 1.79283 0.00001 0.00000 0.00002 0.00002 1.79285 A5 1.90880 -0.00001 0.00000 -0.00002 -0.00002 1.90878 A6 2.11787 -0.00000 0.00000 -0.00003 -0.00003 2.11784 A7 2.25648 0.00001 0.00000 0.00006 0.00006 2.25654 A8 1.96709 0.00001 0.00000 0.00003 0.00003 1.96712 A9 2.00257 -0.00001 0.00000 -0.00002 -0.00002 2.00255 A10 2.15456 0.00000 0.00000 0.00001 0.00001 2.15457 A11 2.12603 0.00000 0.00000 0.00001 0.00001 2.12604 A12 1.92472 0.00000 0.00000 0.00001 0.00001 1.92473 A13 2.21312 0.00000 0.00000 0.00005 0.00005 2.21317 A14 2.14533 -0.00001 0.00000 -0.00006 -0.00006 2.14528 A15 1.96530 0.00000 0.00000 0.00001 0.00001 1.96531 A16 1.87971 -0.00000 0.00000 -0.00007 -0.00007 1.87964 A17 1.89911 0.00000 0.00000 0.00006 0.00006 1.89918 A18 1.92851 0.00000 0.00000 0.00002 0.00002 1.92853 A19 1.88102 -0.00000 0.00000 0.00002 0.00002 1.88104 A20 1.90967 -0.00000 0.00000 -0.00004 -0.00004 1.90963 A21 1.82742 -0.00000 0.00000 -0.00001 -0.00001 1.82741 A22 1.96157 0.00000 0.00000 -0.00002 -0.00002 1.96154 A23 1.94587 -0.00000 0.00000 0.00000 0.00000 1.94587 A24 1.95276 0.00000 0.00000 0.00002 0.00002 1.95278 A25 1.91149 0.00000 0.00000 0.00004 0.00004 1.91152 A26 1.86579 -0.00000 0.00000 -0.00002 -0.00002 1.86577 A27 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A28 2.14468 0.00001 0.00000 0.00004 0.00004 2.14471 A29 2.04131 -0.00001 0.00000 -0.00004 -0.00004 2.04127 A30 2.06763 0.00001 0.00000 0.00004 0.00004 2.06767 A31 2.14622 -0.00001 0.00000 -0.00010 -0.00010 2.14612 A32 2.06843 0.00000 0.00000 0.00006 0.00006 2.06848 A33 2.05415 -0.00000 0.00000 -0.00000 -0.00000 2.05415 A34 2.08407 0.00001 0.00000 0.00003 0.00003 2.08410 A35 2.14454 -0.00001 0.00000 -0.00003 -0.00003 2.14451 A36 2.08428 -0.00000 0.00000 -0.00002 -0.00002 2.08426 A37 2.06353 -0.00000 0.00000 -0.00003 -0.00003 2.06350 A38 2.13488 0.00001 0.00000 0.00005 0.00005 2.13493 A39 2.03762 0.00000 0.00000 0.00002 0.00002 2.03765 A40 2.02890 -0.00000 0.00000 -0.00003 -0.00003 2.02887 A41 2.06449 -0.00000 0.00000 0.00001 0.00001 2.06451 A42 2.18923 0.00000 0.00000 0.00002 0.00002 2.18925 A43 2.23809 0.00000 0.00000 0.00002 0.00002 2.23811 A44 2.03727 -0.00001 0.00000 -0.00005 -0.00005 2.03722 A45 2.00781 0.00000 0.00000 0.00003 0.00003 2.00784 A46 1.95939 -0.00001 0.00000 -0.00003 -0.00003 1.95935 A47 2.19532 0.00000 0.00000 -0.00002 -0.00002 2.19530 A48 2.12738 0.00001 0.00000 0.00005 0.00005 2.12743 A49 1.95902 0.00000 0.00000 0.00003 0.00003 1.95905 A50 2.09657 -0.00000 0.00000 -0.00001 -0.00001 2.09656 A51 2.22757 -0.00000 0.00000 -0.00002 -0.00002 2.22756 A52 1.98822 -0.00000 0.00000 -0.00002 -0.00002 1.98820 A53 2.11305 0.00000 0.00000 0.00002 0.00002 2.11307 A54 2.18187 -0.00000 0.00000 0.00000 0.00000 2.18187 A55 2.11839 0.00000 0.00000 0.00002 0.00002 2.11840 A56 2.08532 -0.00000 0.00000 -0.00001 -0.00001 2.08531 A57 2.07948 0.00000 0.00000 -0.00000 -0.00000 2.07948 A58 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A59 2.11101 0.00000 0.00000 0.00002 0.00002 2.11104 A60 2.06663 -0.00000 0.00000 -0.00002 -0.00002 2.06661 A61 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A62 2.09725 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A63 2.09606 0.00000 0.00000 0.00001 0.00001 2.09607 A64 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A65 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A66 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A67 2.08997 -0.00000 0.00000 -0.00001 -0.00001 2.08996 A68 2.09478 0.00000 0.00000 0.00001 0.00001 2.09479 A69 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A70 2.10567 0.00000 0.00000 0.00001 0.00001 2.10568 A71 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A72 2.09256 -0.00000 0.00000 -0.00001 -0.00001 2.09255 A73 3.14227 0.00000 0.00000 0.00001 0.00001 3.14228 A74 3.14154 -0.00000 0.00000 -0.00003 -0.00003 3.14151 D1 -0.00801 -0.00000 0.00000 -0.00004 -0.00004 -0.00805 D2 3.08370 -0.00000 0.00000 -0.00007 -0.00007 3.08363 D3 0.00275 0.00000 0.00000 0.00004 0.00004 0.00278 D4 3.13845 0.00000 0.00000 0.00009 0.00009 3.13853 D5 -2.81122 -0.00000 0.00000 -0.00074 -0.00074 -2.81196 D6 -0.68784 -0.00000 0.00000 -0.00074 -0.00074 -0.68858 D7 1.40670 -0.00000 0.00000 -0.00078 -0.00078 1.40591 D8 0.00199 0.00001 0.00000 0.00008 0.00008 0.00207 D9 3.13605 -0.00000 0.00000 0.00000 0.00000 3.13605 D10 -0.00224 -0.00000 0.00000 -0.00004 -0.00004 -0.00228 D11 -3.14069 -0.00000 0.00000 -0.00002 -0.00002 -3.14072 D12 -0.00056 0.00000 0.00000 0.00006 0.00006 -0.00050 D13 -3.13418 0.00000 0.00000 -0.00003 -0.00003 -3.13421 D14 -0.00091 -0.00001 0.00000 -0.00009 -0.00009 -0.00099 D15 -3.13510 0.00000 0.00000 -0.00001 -0.00001 -3.13511 D16 0.00186 0.00000 0.00000 -0.00001 -0.00001 0.00185 D17 3.14046 -0.00000 0.00000 -0.00003 -0.00003 3.14043 D18 3.13466 0.00000 0.00000 0.00008 0.00008 3.13474 D19 -0.00993 -0.00000 0.00000 0.00007 0.00007 -0.00986 D20 1.75690 0.00000 0.00000 0.00051 0.00051 1.75741 D21 -0.37365 0.00000 0.00000 0.00053 0.00053 -0.37312 D22 -2.44208 0.00000 0.00000 0.00058 0.00058 -2.44150 D23 -1.37498 0.00000 0.00000 0.00041 0.00041 -1.37457 D24 2.77766 -0.00000 0.00000 0.00043 0.00043 2.77809 D25 0.70923 0.00000 0.00000 0.00048 0.00048 0.70971 D26 0.01134 0.00000 0.00000 0.00003 0.00003 0.01137 D27 -3.08259 0.00000 0.00000 0.00006 0.00006 -3.08253 D28 -0.00939 -0.00000 0.00000 0.00000 0.00000 -0.00939 D29 3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14155 D30 1.14334 0.00000 0.00000 0.00018 0.00018 1.14352 D31 -0.98581 0.00000 0.00000 0.00020 0.00020 -0.98560 D32 -3.05137 0.00000 0.00000 0.00020 0.00020 -3.05117 D33 -3.03712 0.00000 0.00000 0.00011 0.00011 -3.03701 D34 1.11692 -0.00000 0.00000 0.00014 0.00014 1.11705 D35 -0.94864 0.00000 0.00000 0.00013 0.00013 -0.94852 D36 -0.95135 -0.00000 0.00000 0.00008 0.00008 -0.95127 D37 -3.08050 -0.00000 0.00000 0.00011 0.00011 -3.08039 D38 1.13713 -0.00000 0.00000 0.00010 0.00010 1.13723 D39 -0.02445 -0.00000 0.00000 0.00002 0.00002 -0.02443 D40 -3.13307 -0.00000 0.00000 0.00005 0.00005 -3.13302 D41 2.02582 0.00000 0.00000 -0.00000 -0.00000 2.02581 D42 -1.08280 0.00000 0.00000 0.00003 0.00003 -1.08277 D43 -2.16482 0.00000 0.00000 0.00004 0.00004 -2.16477 D44 1.00975 0.00000 0.00000 0.00007 0.00007 1.00982 D45 0.10847 0.00000 0.00000 0.00037 0.00037 0.10884 D46 -3.03898 0.00000 0.00000 0.00037 0.00037 -3.03861 D47 -1.90570 0.00000 0.00000 0.00037 0.00037 -1.90534 D48 1.23004 0.00000 0.00000 0.00036 0.00036 1.23040 D49 2.25861 -0.00000 0.00000 0.00033 0.00033 2.25894 D50 -0.88884 0.00000 0.00000 0.00033 0.00033 -0.88851 D51 -3.12503 -0.00000 0.00000 0.00002 0.00002 -3.12501 D52 -0.03000 0.00000 0.00000 0.00012 0.00012 -0.02988 D53 -0.01451 -0.00000 0.00000 -0.00000 -0.00000 -0.01451 D54 3.08052 0.00000 0.00000 0.00009 0.00009 3.08061 D55 0.05130 -0.00000 0.00000 -0.00008 -0.00008 0.05121 D56 -3.12729 0.00000 0.00000 -0.00001 -0.00001 -3.12731 D57 -3.05830 -0.00000 0.00000 -0.00006 -0.00006 -3.05836 D58 0.04630 0.00000 0.00000 0.00002 0.00002 0.04631 D59 3.13681 0.00000 0.00000 0.00003 0.00003 3.13684 D60 -0.03631 -0.00000 0.00000 -0.00002 -0.00002 -0.03633 D61 0.03967 -0.00000 0.00000 -0.00006 -0.00006 0.03961 D62 -3.13345 -0.00000 0.00000 -0.00011 -0.00011 -3.13356 D63 -3.11492 -0.00000 0.00000 -0.00001 -0.00001 -3.11493 D64 0.05986 -0.00000 0.00000 -0.00002 -0.00002 0.05984 D65 0.05872 0.00000 0.00000 0.00004 0.00004 0.05876 D66 -3.04969 0.00000 0.00000 0.00003 0.00003 -3.04966 D67 -0.02745 -0.00000 0.00000 -0.00003 -0.00003 -0.02749 D68 3.07954 -0.00000 0.00000 -0.00002 -0.00002 3.07952 D69 3.07906 0.00000 0.00000 0.00008 0.00008 3.07914 D70 -0.02485 -0.00000 0.00000 0.00000 0.00000 -0.02484 D71 0.05698 0.00000 0.00000 0.00004 0.00004 0.05703 D72 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D73 -3.07884 -0.00000 0.00000 0.00005 0.00005 -3.07879 D74 0.00838 -0.00000 0.00000 0.00002 0.00002 0.00839 D75 0.00309 -0.00000 0.00000 -0.00003 -0.00003 0.00305 D76 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13487 D77 -3.13207 -0.00000 0.00000 -0.00009 -0.00009 -3.13216 D78 -0.00029 -0.00000 0.00000 -0.00005 -0.00005 -0.00034 D79 -3.03867 -0.00000 0.00000 -0.00099 -0.00099 -3.03966 D80 0.10137 -0.00000 0.00000 -0.00098 -0.00098 0.10039 D81 0.11339 -0.00000 0.00000 -0.00103 -0.00103 0.11236 D82 -3.02975 -0.00000 0.00000 -0.00101 -0.00101 -3.03077 D83 3.14136 -0.00000 0.00000 0.00003 0.00003 3.14139 D84 0.00701 -0.00000 0.00000 -0.00003 -0.00003 0.00698 D85 0.00131 0.00000 0.00000 0.00001 0.00001 0.00133 D86 -3.13304 -0.00000 0.00000 -0.00004 -0.00004 -3.13308 D87 3.14056 0.00000 0.00000 -0.00002 -0.00002 3.14054 D88 0.00168 0.00000 0.00000 -0.00003 -0.00003 0.00165 D89 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D90 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D91 0.00050 -0.00000 0.00000 -0.00001 -0.00001 0.00049 D92 -3.13934 -0.00000 0.00000 -0.00003 -0.00003 -3.13937 D93 3.13503 0.00000 0.00000 0.00005 0.00005 3.13508 D94 -0.00481 0.00000 0.00000 0.00003 0.00003 -0.00478 D95 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D96 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14059 D97 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D98 -0.00275 0.00000 0.00000 0.00001 0.00001 -0.00273 D99 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D100 3.14124 0.00000 0.00000 0.00003 0.00003 3.14127 D101 3.14137 -0.00000 0.00000 0.00002 0.00002 3.14139 D102 -0.00047 0.00000 0.00000 0.00003 0.00003 -0.00045 D103 0.00195 0.00000 0.00000 -0.00001 -0.00001 0.00194 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13939 -0.00000 0.00000 -0.00002 -0.00002 -3.13942 D106 -0.00052 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.784239D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6788 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3701 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3999 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9656 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4187 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3636 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3227 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3625 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3499 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4502 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3487 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3313 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1561 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(12,33) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5629 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0902 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5644 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4886 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3974 -DE/DX = 0.0 ! ! R25 R(16,17) 1.385 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3911 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3952 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3684 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3746 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0835 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4176 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0797 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4739 -DE/DX = 0.0 ! ! R36 R(25,26) 1.403 -DE/DX = 0.0 ! ! R37 R(25,30) 1.404 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3873 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0821 -DE/DX = 0.0 ! ! R40 R(27,28) 1.402 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0822 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4037 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0824 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8652 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.3062 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8955 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7229 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.365 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.3432 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.29 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7077 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7375 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4476 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8134 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.279 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8055 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9153 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6039 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6955 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8148 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4966 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7757 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4138 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7028 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.3882 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.4902 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.886 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.5223 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9008 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1357 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.8829 -DE/DX = 0.0 ! ! A29 A(16,15,20) 116.9559 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.4689 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9639 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5153 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.6942 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4101 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.8714 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.4193 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2296 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.3224 -DE/DX = 0.0 ! ! A39 A(18,19,20) 116.7486 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.2455 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.2875 -DE/DX = 0.0 ! ! A42 A(15,20,19) 125.4346 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2343 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7241 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0409 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2627 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7814 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8928 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.2452 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1242 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.6297 -DE/DX = 0.0 ! ! A52 A(9,24,23) 113.9157 -DE/DX = 0.0 ! ! A53 A(9,24,25) 121.0699 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.012 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.3756 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4792 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1451 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6371 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.9534 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4082 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.741 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1629 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.096 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.084 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9426 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9735 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.746 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0225 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2316 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6466 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4589 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.8943 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0395 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9953 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.461 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6792 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1595 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8247 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1132 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.4527 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.553 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1187 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6827 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1303 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9498 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0286 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5768 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.057 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6288 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1058 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9336 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.6071 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.5651 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.692 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.3782 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8874 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.7571 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.1726 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.6634 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6514 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6162 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5381 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9975 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5188 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4709 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.8194 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.0078 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0025 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.3461 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.5036 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4932 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.1582 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.3999 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5087 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 116.0706 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0382 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.0325 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8587 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2363 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.0994 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.1677 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.4966 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.4277 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.908 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.0499 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7121 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8316 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.5062 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9342 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1814 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -175.2309 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.6535 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7275 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0817 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.2694 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5398 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4721 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4286 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.3668 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.7325 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.5748 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.4434 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 176.4216 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.4235 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.2674 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.85 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.4016 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.481 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.175 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6149 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4594 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0195 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.1599 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.7521 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.4379 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.6501 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9885 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3998 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0762 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5125 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9397 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0946 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1463 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) -179.9915 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0279 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8728 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6268 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2739 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0642 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9426 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8365 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1566 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) -0.005 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9813 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9882 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0255 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.111 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8753 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0308 -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 0.768636D+01 0.195368D+02 0.651677D+02 x 0.375958D+00 0.955589D+00 0.318750D+01 y -0.569500D+01 -0.144752D+02 -0.482842D+02 z 0.514837D+01 0.130859D+02 0.436497D+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 0.785723D+03 0.116432D+03 0.129548D+03 aniso 0.117679D+04 0.174383D+03 0.194027D+03 xx 0.305939D+03 0.453355D+02 0.504425D+02 yx -0.750293D+02 -0.111182D+02 -0.123707D+02 yy 0.687653D+03 0.101900D+03 0.113379D+03 zx 0.237619D+02 0.352114D+01 0.391780D+01 zy -0.410558D+03 -0.608384D+02 -0.676919D+02 zz 0.136358D+04 0.202061D+03 0.224824D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.48676054 17.66861540 2.46098899 9 -0.58895954 11.41410801 -8.70397683 9 5.46673708 19.73490090 -7.92073863 8 4.78667561 14.65481060 -1.69916216 1 3.03227942 14.15331363 -1.69311388 7 10.14194398 10.25974909 -5.78337935 7 9.46281177 14.02912059 -7.67537567 7 8.97067196 14.18478146 -5.15295238 7 3.00022185 22.13477378 0.40426397 7 -1.10692280 33.96782379 7.49575031 6 10.15369527 11.64753647 -7.95452528 6 9.38691580 11.91380344 -4.06815792 6 8.11837204 16.52448904 -4.00848919 6 5.20301528 16.56151965 -3.53703741 6 3.67839028 16.08062014 -6.02386843 6 2.16542300 13.92135288 -6.25856576 6 0.87347491 13.54123688 -8.50278950 6 0.95060017 15.24830899 -10.50033442 6 2.48653796 17.38367062 -10.32049543 6 3.79717698 17.69199896 -8.11263843 6 4.43694490 19.09521853 -2.58509581 6 3.64679887 19.74388733 -0.19700482 6 2.58296628 20.12924447 4.24796914 6 2.41910423 22.40088640 2.83748003 6 1.66164056 24.87329650 3.87229836 6 1.27041446 25.22055049 6.47147253 6 0.55824585 27.56075425 7.41438038 6 0.22451246 29.59971834 5.75598666 6 0.61240161 29.27319149 3.15231879 6 1.32614544 26.92918575 2.22903490 6 -0.51163947 32.01468611 6.71872564 1 10.69345530 10.89017622 -9.77013497 1 9.12484132 11.57340740 -2.07674748 1 2.02299725 12.49914180 -4.79807031 1 -0.24695189 14.89027459 -12.13207307 1 4.51206164 20.64306565 -3.92333044 1 2.19231321 19.86446323 6.23289070 1 1.52784022 23.67813409 7.78909108 1 0.26417090 27.81335189 9.42237818 1 0.35360035 30.84856993 1.87354432 1 1.62492706 26.67215928 0.22346394 1 8.66455659 18.06223817 -5.25189224 1 9.05304625 16.75192912 -2.18658470 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.768636D+01 0.195368D+02 0.651677D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.768636D+01 0.195368D+02 0.651677D+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 0.785723D+03 0.116432D+03 0.129548D+03 aniso 0.117679D+04 0.174383D+03 0.194027D+03 xx 0.303948D+03 0.450404D+02 0.501142D+02 yx -0.586614D+02 -0.869272D+01 -0.967195D+01 yy 0.648740D+03 0.961334D+02 0.106963D+03 zx 0.963249D+01 0.142739D+01 0.158818D+01 zy 0.375785D+03 0.556855D+02 0.619585D+02 zz 0.140448D+04 0.208123D+03 0.231568D+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,2.1090909891,5.3 511159836,7.7095407135\F,-0.4054154253,7.4602302937,1.4053874613\F,2.9 103659757,10.1782718576,4.7886738483\O,2.653699255,5.9266376109,5.0196 929008\H,1.7210398344,5.7259831333,4.8706195997\N,5.3273352433,6.02833 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0 days 18 hours 44 minutes 30.0 seconds. Elapsed time: 0 days 4 hours 41 minutes 23.4 seconds. File lengths (MBytes): RWF= 2382 Int= 0 D2E= 0 Chk= 60 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 18:29:41 2023.