Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_chlorobenzene.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-25977.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= 25979. 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 24-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=chlorobenzene ) ---------------------------------------------------------------------- 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=14,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.81D-07 NBFU= 753 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3273 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2708 2016. EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02057 SCF Done: E(RB3LYP) = -1755.12430542 A.U. after 21 cycles NFock= 21 Conv=0.41D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93257 -24.69935 -24.69436 -19.17124 -14.41652 Alpha occ. eigenvalues -- -14.35994 -14.35271 -14.33410 -14.32089 -10.29897 Alpha occ. eigenvalues -- -10.28410 -10.27098 -10.26423 -10.26352 -10.25955 Alpha occ. eigenvalues -- -10.25145 -10.24892 -10.24721 -10.24052 -10.23360 Alpha occ. eigenvalues -- -10.23037 -10.22886 -10.22414 -10.21650 -10.21542 Alpha occ. eigenvalues -- -10.21294 -10.20787 -10.19903 -10.19135 -10.17031 Alpha occ. eigenvalues -- -8.01749 -5.97991 -5.97622 -5.97435 -1.23795 Alpha occ. eigenvalues -- -1.22979 -1.09784 -1.08130 -1.01333 -0.93617 Alpha occ. eigenvalues -- -0.92579 -0.90217 -0.88574 -0.86450 -0.85025 Alpha occ. eigenvalues -- -0.84834 -0.82146 -0.78907 -0.78715 -0.76340 Alpha occ. eigenvalues -- -0.75647 -0.73484 -0.68707 -0.67622 -0.64880 Alpha occ. eigenvalues -- -0.64721 -0.63352 -0.62675 -0.61806 -0.60889 Alpha occ. eigenvalues -- -0.59346 -0.58300 -0.56652 -0.56042 -0.55117 Alpha occ. eigenvalues -- -0.54296 -0.53166 -0.51922 -0.51520 -0.50756 Alpha occ. eigenvalues -- -0.49515 -0.48584 -0.48223 -0.47603 -0.47364 Alpha occ. eigenvalues -- -0.46555 -0.46124 -0.45775 -0.45123 -0.44888 Alpha occ. eigenvalues -- -0.44267 -0.44210 -0.43375 -0.43047 -0.42521 Alpha occ. eigenvalues -- -0.42341 -0.40444 -0.40132 -0.39588 -0.38903 Alpha occ. eigenvalues -- -0.38697 -0.38128 -0.37820 -0.36636 -0.35836 Alpha occ. eigenvalues -- -0.34918 -0.33877 -0.33565 -0.32935 -0.32278 Alpha occ. eigenvalues -- -0.30938 -0.30038 -0.29317 -0.28549 -0.27471 Alpha occ. eigenvalues -- -0.27127 -0.25296 -0.20321 Alpha virt. eigenvalues -- -0.17185 -0.09257 -0.04840 -0.03748 -0.02377 Alpha virt. eigenvalues -- -0.02233 -0.01890 -0.01662 -0.00815 -0.00605 Alpha virt. eigenvalues -- 0.00284 0.00382 0.00791 0.00865 0.01138 Alpha virt. eigenvalues -- 0.01305 0.01994 0.02139 0.02502 0.02843 Alpha virt. eigenvalues -- 0.02990 0.03328 0.03665 0.04005 0.04378 Alpha virt. eigenvalues -- 0.04579 0.04945 0.05202 0.05712 0.05887 Alpha virt. eigenvalues -- 0.06200 0.06591 0.06645 0.06907 0.07200 Alpha virt. eigenvalues -- 0.07542 0.07677 0.08085 0.08309 0.08529 Alpha virt. eigenvalues -- 0.08777 0.09189 0.09638 0.09753 0.10048 Alpha virt. eigenvalues -- 0.10299 0.10354 0.10661 0.10721 0.11145 Alpha virt. eigenvalues -- 0.11335 0.11766 0.12079 0.12193 0.12304 Alpha virt. eigenvalues -- 0.12547 0.12608 0.12701 0.12835 0.12993 Alpha virt. eigenvalues -- 0.13081 0.13307 0.13529 0.13788 0.13940 Alpha virt. eigenvalues -- 0.14154 0.14245 0.14588 0.14768 0.15017 Alpha virt. eigenvalues -- 0.15244 0.15481 0.15582 0.15853 0.16064 Alpha virt. eigenvalues -- 0.16437 0.16536 0.16833 0.17281 0.17488 Alpha virt. eigenvalues -- 0.17770 0.18101 0.18280 0.18569 0.18648 Alpha virt. eigenvalues -- 0.18782 0.19013 0.19145 0.19594 0.19693 Alpha virt. eigenvalues -- 0.20151 0.20351 0.20506 0.20597 0.20979 Alpha virt. eigenvalues -- 0.21052 0.21600 0.21836 0.22096 0.22445 Alpha virt. eigenvalues -- 0.22569 0.22836 0.22926 0.23276 0.23380 Alpha virt. eigenvalues -- 0.23620 0.23973 0.24125 0.24262 0.24556 Alpha virt. eigenvalues -- 0.24948 0.25024 0.25245 0.25688 0.25701 Alpha virt. eigenvalues -- 0.25820 0.26045 0.26446 0.26627 0.26761 Alpha virt. eigenvalues -- 0.27093 0.27310 0.27454 0.27793 0.28126 Alpha virt. eigenvalues -- 0.28379 0.28501 0.28869 0.28932 0.29188 Alpha virt. eigenvalues -- 0.29687 0.29787 0.30201 0.30294 0.30466 Alpha virt. eigenvalues -- 0.30726 0.30874 0.31153 0.31410 0.31945 Alpha virt. eigenvalues -- 0.32281 0.32551 0.32832 0.33179 0.33649 Alpha virt. eigenvalues -- 0.33953 0.34524 0.34770 0.34981 0.35250 Alpha virt. eigenvalues -- 0.35502 0.35691 0.36097 0.36569 0.36723 Alpha 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1.70675 1.71915 Alpha virt. eigenvalues -- 1.72764 1.73291 1.73655 1.74015 1.74248 Alpha virt. eigenvalues -- 1.74804 1.75216 1.75965 1.76881 1.78199 Alpha virt. eigenvalues -- 1.79305 1.80125 1.80626 1.82015 1.82872 Alpha virt. eigenvalues -- 1.83235 1.83932 1.85626 1.85811 1.87540 Alpha virt. eigenvalues -- 1.88199 1.89756 1.90096 1.91960 1.92120 Alpha virt. eigenvalues -- 1.92596 1.93431 1.93719 1.94275 1.94923 Alpha virt. eigenvalues -- 1.95199 1.95744 1.97118 1.97468 1.97755 Alpha virt. eigenvalues -- 1.98717 1.98967 2.01033 2.02600 2.03582 Alpha virt. eigenvalues -- 2.03810 2.04230 2.06195 2.06492 2.07055 Alpha virt. eigenvalues -- 2.07286 2.07806 2.07922 2.08872 2.09692 Alpha virt. eigenvalues -- 2.10011 2.10835 2.11899 2.13585 2.13943 Alpha virt. eigenvalues -- 2.15249 2.18661 2.19555 2.21868 2.22232 Alpha virt. eigenvalues -- 2.23430 2.24998 2.25771 2.28264 2.28857 Alpha virt. eigenvalues -- 2.29371 2.30623 2.30787 2.31951 2.32127 Alpha virt. eigenvalues -- 2.33809 2.34601 2.36730 2.38761 2.38975 Alpha virt. eigenvalues -- 2.41800 2.41974 2.42638 2.43305 2.44497 Alpha virt. eigenvalues -- 2.45376 2.46116 2.47954 2.50400 2.52015 Alpha virt. eigenvalues -- 2.55870 2.57946 2.58958 2.59223 2.59576 Alpha virt. eigenvalues -- 2.60772 2.60875 2.61752 2.62641 2.63063 Alpha virt. eigenvalues -- 2.64786 2.66191 2.66357 2.66807 2.67318 Alpha virt. eigenvalues -- 2.68223 2.69084 2.69402 2.70827 2.71338 Alpha virt. eigenvalues -- 2.71574 2.72610 2.73302 2.73551 2.76035 Alpha virt. eigenvalues -- 2.76405 2.76687 2.77933 2.78376 2.78762 Alpha virt. eigenvalues -- 2.79268 2.79899 2.80792 2.82053 2.82749 Alpha virt. eigenvalues -- 2.83715 2.84777 2.85428 2.86774 2.87254 Alpha virt. eigenvalues -- 2.88342 2.88698 2.89880 2.90854 2.92042 Alpha virt. eigenvalues -- 2.92279 2.93152 2.95189 2.96506 2.96768 Alpha virt. eigenvalues -- 2.97168 2.98940 2.99773 3.01568 3.02518 Alpha virt. eigenvalues -- 3.04467 3.05903 3.06333 3.07060 3.07966 Alpha virt. eigenvalues -- 3.09479 3.10286 3.11056 3.11609 3.12503 Alpha virt. eigenvalues -- 3.13490 3.14657 3.18282 3.19067 3.19220 Alpha virt. eigenvalues -- 3.19574 3.20752 3.23738 3.25673 3.26435 Alpha virt. eigenvalues -- 3.30494 3.33254 3.35193 3.37824 3.41778 Alpha virt. eigenvalues -- 3.43446 3.45294 3.46549 3.50368 3.51644 Alpha virt. eigenvalues -- 3.54395 3.56500 3.57298 3.60147 3.62981 Alpha virt. eigenvalues -- 3.66243 3.66763 3.66892 3.71679 3.74579 Alpha virt. eigenvalues -- 3.78088 3.80412 3.81083 3.82325 3.84188 Alpha virt. eigenvalues -- 3.85372 3.86625 3.89096 3.89379 3.91930 Alpha virt. eigenvalues -- 3.93626 3.95629 3.96090 3.96827 3.97649 Alpha virt. eigenvalues -- 3.98630 3.99955 4.00682 4.04106 4.05222 Alpha virt. eigenvalues -- 4.07883 4.10618 4.12434 4.13287 4.14031 Alpha virt. eigenvalues -- 4.16964 4.19041 4.24403 4.27316 4.42619 Alpha virt. eigenvalues -- 4.46843 4.55104 4.60373 4.64361 4.80427 Alpha virt. eigenvalues -- 4.81448 4.83917 4.86063 4.88038 5.07451 Alpha virt. eigenvalues -- 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0.130699 0.021159 23 C -5.273932 0.000029 0.001185 0.007851 0.022998 -0.000268 24 C 4.010853 -0.000039 -0.008212 -0.083740 0.058270 0.000734 25 C 0.427315 0.000001 -0.000412 -0.000106 0.007676 0.000010 26 C -0.479558 0.000000 -0.000005 -0.002842 0.007163 0.000004 27 C -0.260138 0.000000 0.000006 -0.000098 0.000999 -0.000000 28 C -0.026317 -0.000000 -0.000006 0.000037 0.000041 0.000000 29 C 0.095559 -0.000000 -0.000060 0.000528 -0.001717 -0.000001 30 C 0.714470 -0.000002 0.000029 0.004611 -0.006120 -0.000008 31 C -0.020144 -0.000000 -0.000000 0.000002 0.000008 -0.000000 32 H 0.000173 -0.000107 -0.000049 -0.000179 0.000199 -0.072321 33 H 0.002413 -0.000088 -0.000061 -0.003363 -0.000322 -0.055311 34 H 0.013366 -0.022072 0.001289 0.010494 -0.035507 0.002915 35 H -0.000010 -0.005163 0.004271 -0.000318 -0.000609 -0.000202 36 H 0.021648 -0.000288 0.013484 0.023601 0.009556 -0.000846 37 H -0.234779 0.000000 -0.000009 -0.000470 -0.001576 0.000001 38 H 0.046338 0.000000 0.000004 0.000052 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33 H -0.009937 0.014020 0.022889 -0.014882 -0.014552 0.001910 34 H -0.066461 -0.083015 -0.177366 0.433112 0.062064 -0.068640 35 H -0.003301 -0.014410 -0.016968 -0.095200 -0.257077 0.552321 36 H -0.032201 -0.211076 -0.077635 -0.043632 -0.026165 0.011755 37 H -0.005963 0.008831 -0.007187 0.004987 0.001018 -0.000105 38 H 0.001595 -0.006256 0.000067 -0.000722 -0.000118 0.000014 39 H -0.000045 0.000513 0.000013 0.000013 0.000002 -0.000001 40 H 0.000083 0.000877 0.000331 0.000045 0.000020 -0.000020 41 H -0.000385 -0.010104 -0.006808 -0.001362 -0.000911 0.000308 42 H 0.280463 -0.066400 -0.140917 -0.011699 0.012057 -0.003135 43 H 0.528579 0.126369 -0.009641 0.053198 0.031234 -0.007739 19 20 21 22 23 24 1 S 0.091906 0.266654 -0.588243 -1.836171 -5.273932 4.010853 2 F 0.012590 0.007047 0.005776 0.000245 0.000029 -0.000039 3 F -0.301496 0.897217 0.131254 0.082757 0.001185 -0.008212 4 O 0.075415 0.040066 -0.144215 -0.407199 0.007851 -0.083740 5 H -0.033273 -0.042402 0.042465 0.130699 0.022998 0.058270 6 N 0.001597 -0.004365 0.024924 0.021159 -0.000268 0.000734 7 N -0.006999 0.193257 -0.081969 -0.075148 -0.000562 -0.003251 8 N 0.190520 -0.039385 -0.337368 -0.565297 -0.004860 -0.030384 9 N -0.009749 -0.031969 -0.058388 -1.079588 -0.367444 0.588992 10 N 0.000000 -0.000000 0.000018 -0.000048 0.000006 -0.005939 11 C 0.026958 -0.011722 0.027921 0.036193 0.001047 0.001747 12 C -0.045006 0.074950 -0.305509 -0.235336 -0.003140 -0.009633 13 C -0.934648 -0.129556 1.329027 1.625363 0.174028 -0.044146 14 C -0.635569 -5.132025 -3.113129 -4.957933 -0.000942 -2.649143 15 C 0.531253 -4.980348 -4.149243 -4.151264 -0.292416 0.357138 16 C 0.842163 -2.138906 -1.582848 -1.190759 0.120351 -0.209643 17 C 2.024489 -4.537204 -0.522021 -0.240618 0.032400 -0.057950 18 C -1.006115 2.252068 -0.013424 0.012294 -0.003113 0.001533 19 C 15.626102 -9.736840 -0.490855 -0.007814 -0.032460 -0.036078 20 C -9.736840 26.181799 2.111518 1.563946 -0.108591 0.096360 21 C -0.490855 2.111518 11.577413 1.098124 0.494359 0.768088 22 C -0.007814 1.563946 1.098124 23.213996 1.355294 -6.861330 23 C -0.032460 -0.108591 0.494359 1.355294 18.889686 -7.476620 24 C -0.036078 0.096360 0.768088 -6.861330 -7.476620 18.132272 25 C -0.011359 0.027333 -0.044742 -0.248516 -1.248531 1.100402 26 C -0.003091 -0.000413 0.174270 -1.652503 1.177431 -0.433062 27 C 0.000001 -0.001593 0.022406 0.589874 -0.334365 0.103534 28 C 0.000164 0.002352 -0.028280 -0.126529 -0.182136 -0.736509 29 C 0.004630 -0.008988 0.103217 -0.379031 0.244164 0.039589 30 C 0.014712 0.029142 -0.356195 -0.151402 -2.515433 0.342095 31 C -0.000007 -0.000002 -0.002948 0.039908 -0.009386 0.347318 32 H 0.005612 -0.004777 0.001184 0.000709 0.000032 0.000028 33 H -0.005323 0.013435 0.012052 0.002773 -0.002896 0.001994 34 H 0.062180 0.040391 0.031262 0.023156 0.001331 -0.006096 35 H -0.106907 0.161847 -0.002853 -0.004774 0.000034 -0.000482 36 H 0.136325 0.145903 0.265226 0.082389 -0.032793 -0.046323 37 H 0.000514 0.000046 0.009527 0.162112 0.632171 -0.253501 38 H -0.000188 -0.000013 0.000329 -0.071115 -0.054117 -0.003729 39 H 0.000007 -0.000006 0.000217 0.007184 0.013838 0.003842 40 H -0.000194 -0.000331 0.002082 0.004945 0.006080 0.002746 41 H 0.003327 0.004634 -0.005056 -0.024518 -0.003145 0.020685 42 H 0.006534 0.021140 0.170745 0.127821 -0.000073 0.026489 43 H -0.026452 -0.124450 -0.139854 -0.092818 0.054487 -0.075357 25 26 27 28 29 30 1 S 0.427315 -0.479558 -0.260138 -0.026317 0.095559 0.714470 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000412 -0.000005 0.000006 -0.000006 -0.000060 0.000029 4 O -0.000106 -0.002842 -0.000098 0.000037 0.000528 0.004611 5 H 0.007676 0.007163 0.000999 0.000041 -0.001717 -0.006120 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000008 -0.000019 0.000002 0.000000 0.000005 0.000078 8 N -0.001460 -0.000513 0.000009 0.000004 0.000168 0.001660 9 N -0.435194 -0.227899 -0.054381 0.009238 0.176394 0.504125 10 N 0.043306 0.043213 -0.037443 0.965998 0.033758 0.005888 11 C 0.000016 0.000026 -0.000001 0.000001 0.000002 0.000010 12 C -0.000703 -0.000356 -0.000003 0.000001 0.000122 0.000837 13 C 0.002747 0.001525 -0.002137 -0.000184 -0.001254 -0.022921 14 C -0.228604 -0.163349 0.037205 -0.013388 0.059150 0.060586 15 C 0.024067 0.019808 0.004799 -0.000572 0.009676 0.004963 16 C -0.021856 -0.001919 0.001064 -0.000263 0.003643 -0.003847 17 C -0.006278 -0.000854 0.000077 -0.000111 0.000674 -0.002162 18 C 0.002231 0.000512 0.000025 0.000087 -0.000302 0.000719 19 C -0.011359 -0.003091 0.000001 0.000164 0.004630 0.014712 20 C 0.027333 -0.000413 -0.001593 0.002352 -0.008988 0.029142 21 C -0.044742 0.174270 0.022406 -0.028280 0.103217 -0.356195 22 C -0.248516 -1.652503 0.589874 -0.126529 -0.379031 -0.151402 23 C -1.248531 1.177431 -0.334365 -0.182136 0.244164 -2.515433 24 C 1.100402 -0.433062 0.103534 -0.736509 0.039589 0.342095 25 C 9.775868 1.216583 -2.363833 0.562006 -1.945595 0.599229 26 C 1.216583 9.272910 -0.367091 0.695636 -0.722907 -0.847306 27 C -2.363833 -0.367091 11.258678 -1.076707 -1.993363 -0.448204 28 C 0.562006 0.695636 -1.076707 15.862470 0.265225 -0.108475 29 C -1.945595 -0.722907 -1.993363 0.265225 11.447699 -0.879436 30 C 0.599229 -0.847306 -0.448204 -0.108475 -0.879436 9.330782 31 C -2.040989 -1.635273 1.306484 -12.138824 -0.381820 -0.341392 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000207 -0.000011 -0.000000 -0.000001 -0.000010 0.000027 34 H -0.001148 -0.000385 -0.000067 0.000015 0.000079 0.000491 35 H 0.000025 0.000002 0.000001 0.000000 -0.000008 -0.000019 36 H 0.059707 0.008403 0.005542 -0.001029 -0.036103 -0.027310 37 H -0.085234 -0.005372 0.037467 0.001780 -0.001135 -0.067857 38 H -0.033089 0.502483 0.009294 -0.009961 -0.042485 0.006475 39 H 0.064068 -0.031358 0.270253 0.002665 0.074260 0.014105 40 H 0.051630 0.029396 0.060576 -0.031735 0.285305 -0.025234 41 H -0.097346 -0.017917 -0.039655 -0.036953 0.072830 0.434149 42 H 0.000382 0.001103 -0.000208 0.000005 -0.000502 -0.001423 43 H -0.003771 -0.000869 0.000390 -0.000334 0.000193 -0.004599 31 32 33 34 35 36 1 S -0.020144 0.000173 0.002413 0.013366 -0.000010 0.021648 2 F -0.000000 -0.000107 -0.000088 -0.022072 -0.005163 -0.000288 3 F -0.000000 -0.000049 -0.000061 0.001289 0.004271 0.013484 4 O 0.000002 -0.000179 -0.003363 0.010494 -0.000318 0.023601 5 H 0.000008 0.000199 -0.000322 -0.035507 -0.000609 0.009556 6 N -0.000000 -0.072321 -0.055311 0.002915 -0.000202 -0.000846 7 N 0.000000 -0.078026 0.011140 0.001014 0.002288 -0.002233 8 N -0.000000 0.013517 -0.093100 0.017013 -0.000345 -0.003514 9 N -0.003732 -0.000001 -0.000322 0.001152 0.000059 -0.064845 10 N -0.793644 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.441261 0.026121 0.010337 0.000272 0.001012 12 C 0.000000 0.020213 0.426672 -0.017964 0.000464 -0.002926 13 C 0.000079 0.010408 -0.009937 -0.066461 -0.003301 -0.032201 14 C -0.000493 -0.004128 0.014020 -0.083015 -0.014410 -0.211076 15 C -0.000234 0.001085 0.022889 -0.177366 -0.016968 -0.077635 16 C 0.000035 0.000539 -0.014882 0.433112 -0.095200 -0.043632 17 C 0.000002 -0.006568 -0.014552 0.062064 -0.257077 -0.026165 18 C 0.000000 -0.004287 0.001910 -0.068640 0.552321 0.011755 19 C -0.000007 0.005612 -0.005323 0.062180 -0.106907 0.136325 20 C -0.000002 -0.004777 0.013435 0.040391 0.161847 0.145903 21 C -0.002948 0.001184 0.012052 0.031262 -0.002853 0.265226 22 C 0.039908 0.000709 0.002773 0.023156 -0.004774 0.082389 23 C -0.009386 0.000032 -0.002896 0.001331 0.000034 -0.032793 24 C 0.347318 0.000028 0.001994 -0.006096 -0.000482 -0.046323 25 C -2.040989 0.000001 0.000207 -0.001148 0.000025 0.059707 26 C -1.635273 0.000000 -0.000011 -0.000385 0.000002 0.008403 27 C 1.306484 -0.000000 -0.000000 -0.000067 0.000001 0.005542 28 C -12.138824 0.000000 -0.000001 0.000015 0.000000 -0.001029 29 C -0.381820 0.000000 -0.000010 0.000079 -0.000008 -0.036103 30 C -0.341392 0.000002 0.000027 0.000491 -0.000019 -0.027310 31 C 23.596661 0.000000 0.000000 0.000001 -0.000000 -0.000884 32 H 0.000000 0.476594 0.000422 -0.000436 -0.000237 0.000218 33 H 0.000000 0.000422 0.471955 -0.003421 0.000026 -0.000377 34 H 0.000001 -0.000436 -0.003421 0.571711 -0.001277 -0.007611 35 H -0.000000 -0.000237 0.000026 -0.001277 0.561450 -0.000027 36 H -0.000884 0.000218 -0.000377 -0.007611 -0.000027 0.571487 37 H 0.004439 -0.000000 -0.000229 0.000436 -0.000002 0.000455 38 H 0.034449 0.000000 0.000019 -0.000045 0.000000 -0.000205 39 H -0.126031 -0.000000 -0.000000 -0.000000 -0.000000 0.000013 40 H -0.092476 -0.000000 0.000000 -0.000002 0.000000 0.000945 41 H 0.038341 0.000000 0.000005 0.000042 -0.000017 -0.011405 42 H 0.000016 -0.000794 0.002148 0.007097 -0.001058 -0.029406 43 H -0.000007 0.000539 -0.009132 -0.003029 0.000249 -0.001063 37 38 39 40 41 42 1 S -0.234779 0.046338 -0.001649 -0.001103 0.010952 -0.009131 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000045 3 F -0.000009 0.000004 -0.000000 0.000003 -0.000018 -0.026480 4 O -0.000470 0.000052 0.000001 -0.000002 0.000161 0.002451 5 H -0.001576 0.000276 0.000001 0.000002 0.000041 -0.003549 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008661 7 N 0.000024 -0.000003 0.000000 0.000000 -0.000009 0.008385 8 N 0.000223 -0.000041 0.000001 -0.000002 0.000117 -0.052875 9 N -0.008235 0.003555 -0.000088 -0.000736 0.010780 -0.006799 10 N 0.000005 -0.000434 0.001466 0.001433 -0.000665 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000002 0.003639 12 C -0.000001 -0.000019 0.000000 -0.000000 0.000002 -0.014645 13 C -0.005963 0.001595 -0.000045 0.000083 -0.000385 0.280463 14 C 0.008831 -0.006256 0.000513 0.000877 -0.010104 -0.066400 15 C -0.007187 0.000067 0.000013 0.000331 -0.006808 -0.140917 16 C 0.004987 -0.000722 0.000013 0.000045 -0.001362 -0.011699 17 C 0.001018 -0.000118 0.000002 0.000020 -0.000911 0.012057 18 C -0.000105 0.000014 -0.000001 -0.000020 0.000308 -0.003135 19 C 0.000514 -0.000188 0.000007 -0.000194 0.003327 0.006534 20 C 0.000046 -0.000013 -0.000006 -0.000331 0.004634 0.021140 21 C 0.009527 0.000329 0.000217 0.002082 -0.005056 0.170745 22 C 0.162112 -0.071115 0.007184 0.004945 -0.024518 0.127821 23 C 0.632171 -0.054117 0.013838 0.006080 -0.003145 -0.000073 24 C -0.253501 -0.003729 0.003842 0.002746 0.020685 0.026489 25 C -0.085234 -0.033089 0.064068 0.051630 -0.097346 0.000382 26 C -0.005372 0.502483 -0.031358 0.029396 -0.017917 0.001103 27 C 0.037467 0.009294 0.270253 0.060576 -0.039655 -0.000208 28 C 0.001780 -0.009961 0.002665 -0.031735 -0.036953 0.000005 29 C -0.001135 -0.042485 0.074260 0.285305 0.072830 -0.000502 30 C -0.067857 0.006475 0.014105 -0.025234 0.434149 -0.001423 31 C 0.004439 0.034449 -0.126031 -0.092476 0.038341 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000794 33 H -0.000229 0.000019 -0.000000 0.000000 0.000005 0.002148 34 H 0.000436 -0.000045 -0.000000 -0.000002 0.000042 0.007097 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000017 -0.001058 36 H 0.000455 -0.000205 0.000013 0.000945 -0.011405 -0.029406 37 H 0.447225 -0.032372 0.005104 -0.000495 0.002378 0.000112 38 H -0.032372 0.586278 -0.035761 0.004042 -0.007719 -0.000023 39 H 0.005104 -0.035761 0.497991 -0.004164 0.003746 -0.000001 40 H -0.000495 0.004042 -0.004164 0.495409 -0.027763 -0.000026 41 H 0.002378 -0.007719 0.003746 -0.027763 0.502623 0.000640 42 H 0.000112 -0.000023 -0.000001 -0.000026 0.000640 0.477175 43 H -0.000188 0.000239 -0.000006 0.000056 -0.000980 -0.036341 43 1 S -0.046561 2 F 0.000016 3 F 0.008816 4 O 0.001502 5 H 0.001465 6 N -0.000585 7 N -0.011455 8 N -0.001854 9 N 0.004165 10 N 0.000000 11 C -0.007183 12 C 0.002684 13 C 0.528579 14 C 0.126369 15 C -0.009641 16 C 0.053198 17 C 0.031234 18 C -0.007739 19 C -0.026452 20 C -0.124450 21 C -0.139854 22 C -0.092818 23 C 0.054487 24 C -0.075357 25 C -0.003771 26 C -0.000869 27 C 0.000390 28 C -0.000334 29 C 0.000193 30 C -0.004599 31 C -0.000007 32 H 0.000539 33 H -0.009132 34 H -0.003029 35 H 0.000249 36 H -0.001063 37 H -0.000188 38 H 0.000239 39 H -0.000006 40 H 0.000056 41 H -0.000980 42 H -0.036341 43 H 0.522786 Mulliken charges: 1 1 S -0.455265 2 F -0.175237 3 F -0.113687 4 O -0.167629 5 H 0.247933 6 N -0.207395 7 N -0.132047 8 N 0.130234 9 N 0.270766 10 N -0.222593 11 C -0.112219 12 C 0.010912 13 C -0.652647 14 C 0.771855 15 C 1.392748 16 C -0.065740 17 C -0.609501 18 C -0.037695 19 C -0.226578 20 C -1.097219 21 C -0.436263 22 C 0.178772 23 C 0.718418 24 C -0.973539 25 C 0.853942 26 C -0.555596 27 C -0.729397 28 C 2.150589 29 C -0.522151 30 C -0.259840 31 C -1.779458 32 H 0.199176 33 H 0.203109 34 H 0.203595 35 H 0.227954 36 H 0.302219 37 H 0.385833 38 H 0.102907 39 H 0.239807 40 H 0.238280 41 H 0.186970 42 H 0.248378 43 H 0.267299 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.455265 2 F -0.175237 3 F -0.113687 4 O 0.080304 6 N -0.207395 7 N -0.132047 8 N 0.130234 9 N 0.270766 10 N -0.222593 11 C 0.086957 12 C 0.214021 13 C -0.136970 14 C 0.771855 15 C 1.392748 16 C 0.137854 17 C -0.609501 18 C 0.190259 19 C -0.226578 20 C -1.097219 21 C -0.134044 22 C 0.178772 23 C 1.104250 24 C -0.973539 25 C 0.853942 26 C -0.452689 27 C -0.489590 28 C 2.150589 29 C -0.283871 30 C -0.072870 31 C -1.779458 Electronic spatial extent (au): = 102136.8477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3518 Y= -10.3250 Z= 7.3562 Tot= 12.6824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.1311 YY= -340.2342 ZZ= -177.8451 XY= -11.0542 XZ= 39.7944 YZ= -35.3382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.6057 YY= -104.4974 ZZ= 57.8917 XY= -11.0542 XZ= 39.7944 YZ= -35.3382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.2436 YYY= -6066.2374 ZZZ= -5227.2584 XYY= -595.2459 XXY= -1449.1007 XXZ= -1183.3203 XZZ= 77.5252 YZZ= -2332.3405 YYZ= -2128.4942 XYZ= 186.9503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8124.2430 YYYY= -86988.5752 ZZZZ= -113608.2562 XXXY= -8598.4316 XXXZ= -5586.2593 YYYX= -11274.2985 YYYZ= -39849.7657 ZZZX= -863.1333 ZZZY= -52885.2998 XXYY= -12931.0044 XXZZ= -12781.3544 YYZZ= -36711.6601 XXYZ= -9311.0186 YYXZ= -1262.3572 ZZXY= -63.3794 N-N= 2.787754872508D+03 E-N=-9.687894574106D+03 KE= 1.749276467643D+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 -0.001617199 0.001594565 0.004882820 2 9 -0.002260556 -0.003117551 -0.003494453 3 9 0.003244693 0.003153396 0.003047586 4 8 0.000442251 0.001047787 -0.000329002 5 1 0.000399178 -0.000048542 0.000291470 6 7 0.000306061 0.001640052 -0.001874842 7 7 0.000033392 -0.002073053 -0.000230359 8 7 -0.000201337 -0.002107277 -0.001925500 9 7 -0.000502493 -0.000146469 0.002870272 10 7 -0.000247437 0.000389175 0.000939391 11 6 0.001121150 0.002078441 -0.003802259 12 6 -0.001557634 0.000043614 0.005664205 13 6 0.001229177 0.000739050 0.003922912 14 6 -0.002803190 -0.004417802 -0.002059359 15 6 0.002627801 0.000457230 0.002718008 16 6 0.000179237 -0.001633320 -0.001717473 17 6 0.001971915 0.004001426 0.004191081 18 6 -0.001801584 -0.006239381 -0.000531005 19 6 0.003300835 0.013796090 0.002992161 20 6 -0.007131463 -0.009055269 -0.007523193 21 6 -0.000108593 -0.000238128 0.002369662 22 6 0.000497455 -0.002741326 -0.002180790 23 6 0.001830596 -0.004107528 -0.006561633 24 6 0.000049187 0.006269326 -0.001004371 25 6 -0.000341680 0.000303492 0.000885046 26 6 0.000535631 -0.002100939 -0.000472016 27 6 -0.000230320 -0.000853804 0.001771047 28 6 0.000393087 -0.000796384 -0.001287840 29 6 -0.000309288 0.002386178 0.000065468 30 6 0.000018837 0.000602815 -0.000384951 31 6 0.000397866 -0.000519763 -0.001506904 32 1 -0.000000016 -0.000080079 0.000178455 33 1 0.000178105 0.000663191 0.000154241 34 1 -0.000311556 0.000498766 0.001235775 35 1 0.000546465 -0.000253723 -0.000272979 36 1 0.000248111 0.000027244 0.000036186 37 1 0.000324646 0.000214635 -0.000294826 38 1 -0.000368848 0.000902068 0.000255595 39 1 0.000151933 0.000178777 -0.000918763 40 1 0.000174741 -0.000662261 -0.000443789 41 1 -0.000302920 0.000033206 0.000892797 42 1 0.000087831 -0.000143882 0.000111472 43 1 -0.000194067 0.000315955 -0.000659343 ------------------------------------------------------------------- Cartesian Forces: Max 0.013796090 RMS 0.002596245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008345684 RMS 0.001341961 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=-1.59442728D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05302766 RMS(Int)= 0.00132515 Iteration 2 RMS(Cart)= 0.00210395 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00001784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00165 0.00000 -0.00616 -0.00616 3.38147 R2 3.22244 -0.00574 0.00000 -0.01631 -0.01632 3.20612 R3 2.56141 0.00514 0.00000 0.00951 0.00951 2.57093 R4 2.59435 0.00543 0.00000 0.01073 0.01073 2.60508 R5 1.82556 -0.00042 0.00000 -0.00076 -0.00076 1.82479 R6 2.69239 -0.00111 0.00000 -0.00266 -0.00266 2.68974 R7 2.57700 0.00028 0.00000 0.00092 0.00092 2.57793 R8 2.48990 0.00419 0.00000 0.00684 0.00683 2.49674 R9 2.57499 0.00127 0.00000 0.00205 0.00205 2.57705 R10 2.49371 0.00025 0.00000 0.00046 0.00047 2.49418 R11 2.55979 -0.00292 0.00000 -0.00564 -0.00564 2.55415 R12 2.73367 0.00164 0.00000 0.00422 0.00422 2.73789 R13 2.53329 0.00124 0.00000 0.00222 0.00222 2.53552 R14 2.54204 -0.00340 0.00000 -0.00600 -0.00600 2.53604 R15 2.18375 0.00105 0.00000 0.00080 0.00080 2.18455 R16 2.04061 -0.00019 0.00000 -0.00053 -0.00053 2.04008 R17 2.03882 -0.00050 0.00000 -0.00138 -0.00138 2.03744 R18 2.94403 0.00082 0.00000 0.00301 0.00301 2.94704 R19 2.05332 -0.00010 0.00000 -0.00028 -0.00028 2.05304 R20 2.06356 -0.00070 0.00000 -0.00203 -0.00203 2.06153 R21 2.97774 0.00018 0.00000 0.00070 0.00070 2.97844 R22 2.80067 0.00004 0.00000 0.00011 0.00011 2.80078 R23 2.64700 -0.00104 0.00000 -0.00260 -0.00262 2.64438 R24 2.63931 0.00109 0.00000 0.00246 0.00246 2.64177 R25 2.62107 -0.00070 0.00000 -0.00183 -0.00185 2.61922 R26 2.04515 -0.00057 0.00000 -0.00160 -0.00160 2.04355 R27 2.63921 0.00038 0.00000 0.00074 0.00074 2.63995 R28 2.59432 0.00556 0.00000 0.01128 0.01131 2.60563 R29 2.05420 -0.00031 0.00000 -0.00087 -0.00087 2.05333 R30 2.57028 0.00183 0.00000 0.00379 0.00382 2.57410 R31 2.61740 -0.00265 0.00000 -0.00548 -0.00548 2.61193 R32 2.04651 0.00003 0.00000 0.00009 0.00009 2.04660 R33 2.64155 0.00414 0.00000 0.00896 0.00896 2.65051 R34 2.04038 -0.00039 0.00000 -0.00108 -0.00108 2.03930 R35 2.78828 -0.00020 0.00000 -0.00056 -0.00056 2.78772 R36 2.65118 0.00028 0.00000 0.00063 0.00063 2.65181 R37 2.65174 0.00076 0.00000 0.00167 0.00167 2.65341 R38 2.62092 -0.00042 0.00000 -0.00086 -0.00086 2.62006 R39 2.04862 -0.00098 0.00000 -0.00274 -0.00274 2.04588 R40 2.65020 0.00038 0.00000 0.00085 0.00085 2.65105 R41 2.04793 -0.00083 0.00000 -0.00233 -0.00233 2.04559 R42 2.65071 0.00047 0.00000 0.00104 0.00104 2.65175 R43 2.70252 -0.00060 0.00000 -0.00145 -0.00145 2.70107 R44 2.62073 -0.00087 0.00000 -0.00182 -0.00182 2.61891 R45 2.04811 -0.00074 0.00000 -0.00206 -0.00206 2.04605 R46 2.04580 -0.00069 0.00000 -0.00193 -0.00193 2.04387 A1 1.54841 -0.00031 0.00000 -0.00163 -0.00168 1.54674 A2 1.91707 0.00021 0.00000 0.00128 0.00128 1.91835 A3 1.79240 0.00143 0.00000 0.00774 0.00774 1.80013 A4 1.78857 0.00225 0.00000 0.00844 0.00845 1.79702 A5 1.90663 -0.00006 0.00000 -0.00108 -0.00109 1.90554 A6 2.11008 0.00113 0.00000 0.00495 0.00495 2.11502 A7 2.26629 -0.00107 0.00000 -0.00378 -0.00378 2.26251 A8 1.97121 -0.00159 0.00000 -0.00612 -0.00613 1.96508 A9 2.00931 -0.00276 0.00000 -0.01130 -0.01130 1.99802 A10 2.15094 0.00138 0.00000 0.00565 0.00565 2.15658 A11 2.12291 0.00138 0.00000 0.00566 0.00566 2.12857 A12 1.92786 -0.00088 0.00000 -0.00379 -0.00380 1.92406 A13 2.21064 0.00089 0.00000 0.00466 0.00466 2.21531 A14 2.14468 -0.00001 0.00000 -0.00086 -0.00086 2.14382 A15 1.97745 -0.00102 0.00000 -0.00494 -0.00494 1.97251 A16 1.87540 0.00036 0.00000 0.00157 0.00157 1.87698 A17 1.90493 0.00009 0.00000 -0.00115 -0.00115 1.90378 A18 1.92341 0.00028 0.00000 0.00166 0.00166 1.92507 A19 1.87685 0.00047 0.00000 0.00258 0.00257 1.87942 A20 1.90503 -0.00017 0.00000 0.00036 0.00036 1.90538 A21 1.82617 0.00006 0.00000 0.00203 0.00203 1.82820 A22 1.94565 0.00015 0.00000 0.00641 0.00641 1.95206 A23 1.94158 0.00058 0.00000 0.00503 0.00504 1.94661 A24 1.93866 0.00048 0.00000 0.00102 0.00097 1.93963 A25 1.94179 -0.00115 0.00000 -0.01141 -0.01141 1.93038 A26 1.87138 -0.00012 0.00000 -0.00298 -0.00302 1.86837 A27 2.09670 -0.00126 0.00000 -0.00449 -0.00450 2.09220 A28 2.12502 0.00208 0.00000 0.00873 0.00873 2.13375 A29 2.06004 -0.00081 0.00000 -0.00390 -0.00391 2.05613 A30 2.08645 -0.00096 0.00000 -0.00597 -0.00605 2.08040 A31 2.13706 -0.00026 0.00000 -0.00109 -0.00113 2.13592 A32 2.05723 0.00125 0.00000 0.00829 0.00826 2.06548 A33 2.06522 -0.00142 0.00000 -0.00478 -0.00482 2.06040 A34 2.08791 0.00003 0.00000 0.00096 0.00092 2.08884 A35 2.12863 0.00141 0.00000 0.00462 0.00458 2.13320 A36 2.03718 0.00295 0.00000 0.01370 0.01369 2.05087 A37 2.08838 -0.00161 0.00000 -0.00717 -0.00725 2.08113 A38 2.15529 -0.00130 0.00000 -0.00524 -0.00532 2.14997 A39 2.14444 -0.00835 0.00000 -0.03180 -0.03169 2.11274 A40 2.07028 -0.00219 0.00000 -0.00892 -0.00895 2.06133 A41 2.10592 -0.00357 0.00000 -0.01439 -0.01442 2.09150 A42 2.10567 0.00578 0.00000 0.02356 0.02360 2.12927 A43 2.24000 0.00003 0.00000 0.00013 0.00012 2.24012 A44 2.04314 -0.00005 0.00000 -0.00029 -0.00029 2.04285 A45 2.00005 0.00002 0.00000 0.00017 0.00017 2.00021 A46 1.95694 0.00142 0.00000 0.00565 0.00564 1.96258 A47 2.19389 -0.00004 0.00000 -0.00021 -0.00021 2.19368 A48 2.13142 -0.00138 0.00000 -0.00555 -0.00555 2.12587 A49 1.95083 0.00087 0.00000 0.00363 0.00360 1.95444 A50 2.09741 -0.00061 0.00000 -0.00292 -0.00291 2.09450 A51 2.23482 -0.00026 0.00000 -0.00075 -0.00074 2.23409 A52 1.99727 -0.00038 0.00000 -0.00151 -0.00153 1.99574 A53 2.09582 0.00126 0.00000 0.00506 0.00506 2.10088 A54 2.18998 -0.00088 0.00000 -0.00344 -0.00345 2.18653 A55 2.12461 -0.00155 0.00000 -0.00624 -0.00623 2.11837 A56 2.08679 0.00050 0.00000 0.00189 0.00189 2.08868 A57 2.07179 0.00105 0.00000 0.00435 0.00435 2.07614 A58 2.11030 -0.00063 0.00000 -0.00259 -0.00259 2.10771 A59 2.10506 0.00051 0.00000 0.00248 0.00248 2.10754 A60 2.06777 0.00013 0.00000 0.00013 0.00013 2.06789 A61 2.09387 -0.00068 0.00000 -0.00277 -0.00277 2.09110 A62 2.09918 -0.00012 0.00000 -0.00148 -0.00148 2.09770 A63 2.09013 0.00080 0.00000 0.00425 0.00425 2.09438 A64 2.08640 0.00151 0.00000 0.00623 0.00624 2.09264 A65 2.09661 -0.00060 0.00000 -0.00252 -0.00252 2.09409 A66 2.10017 -0.00090 0.00000 -0.00371 -0.00371 2.09646 A67 2.09609 -0.00099 0.00000 -0.00427 -0.00427 2.09182 A68 2.08920 0.00086 0.00000 0.00436 0.00436 2.09356 A69 2.09790 0.00014 0.00000 -0.00009 -0.00009 2.09780 A70 2.10791 -0.00025 0.00000 -0.00094 -0.00094 2.10697 A71 2.07803 0.00077 0.00000 0.00447 0.00447 2.08250 A72 2.09724 -0.00052 0.00000 -0.00353 -0.00353 2.09371 A73 3.13997 0.00008 0.00000 0.00431 0.00431 3.14428 A74 3.14122 0.00001 0.00000 0.00075 0.00075 3.14197 D1 -0.00665 -0.00016 0.00000 -0.01060 -0.01061 -0.01727 D2 3.08902 -0.00024 0.00000 -0.01351 -0.01354 3.07549 D3 -0.00192 0.00019 0.00000 0.01229 0.01227 0.01035 D4 3.12453 0.00019 0.00000 0.00962 0.00960 3.13413 D5 -2.82711 -0.00072 0.00000 -0.01450 -0.01450 -2.84162 D6 -0.73024 -0.00002 0.00000 -0.00865 -0.00866 -0.73891 D7 1.35762 0.00032 0.00000 -0.00474 -0.00473 1.35290 D8 0.00358 -0.00008 0.00000 -0.00291 -0.00290 0.00068 D9 3.13782 -0.00005 0.00000 -0.00181 -0.00181 3.13602 D10 -0.00431 0.00005 0.00000 0.00212 0.00213 -0.00218 D11 3.13431 0.00018 0.00000 0.00720 0.00721 3.14153 D12 -0.00145 -0.00004 0.00000 -0.00091 -0.00091 -0.00236 D13 -3.12404 -0.00010 0.00000 -0.00518 -0.00519 -3.12924 D14 -0.00134 0.00007 0.00000 0.00240 0.00239 0.00105 D15 -3.13572 0.00004 0.00000 0.00131 0.00131 -3.13440 D16 0.00384 -0.00002 0.00000 -0.00086 -0.00086 0.00298 D17 -3.13492 -0.00015 0.00000 -0.00572 -0.00570 -3.14062 D18 3.12419 0.00008 0.00000 0.00405 0.00403 3.12823 D19 -0.01456 -0.00005 0.00000 -0.00081 -0.00081 -0.01538 D20 1.77699 -0.00002 0.00000 -0.00107 -0.00108 1.77592 D21 -0.35188 0.00003 0.00000 -0.00112 -0.00112 -0.35301 D22 -2.41554 -0.00002 0.00000 -0.00181 -0.00180 -2.41734 D23 -1.34123 -0.00011 0.00000 -0.00640 -0.00640 -1.34763 D24 2.81308 -0.00006 0.00000 -0.00644 -0.00644 2.80663 D25 0.74942 -0.00011 0.00000 -0.00713 -0.00712 0.74230 D26 0.01379 0.00009 0.00000 0.00588 0.00586 0.01965 D27 -3.08378 0.00013 0.00000 0.00853 0.00851 -3.07527 D28 -0.01566 0.00009 0.00000 0.00378 0.00376 -0.01190 D29 3.14153 -0.00003 0.00000 -0.00375 -0.00379 3.13774 D30 1.13690 0.00009 0.00000 0.01096 0.01096 1.14786 D31 -0.96463 -0.00037 0.00000 0.00154 0.00154 -0.96308 D32 -3.04798 0.00022 0.00000 0.01217 0.01217 -3.03581 D33 -3.04444 0.00006 0.00000 0.01081 0.01081 -3.03363 D34 1.13722 -0.00040 0.00000 0.00139 0.00139 1.13861 D35 -0.94613 0.00019 0.00000 0.01202 0.01201 -0.93412 D36 -0.96972 0.00029 0.00000 0.01371 0.01371 -0.95601 D37 -3.07125 -0.00018 0.00000 0.00429 0.00430 -3.06695 D38 1.12858 0.00042 0.00000 0.01492 0.01492 1.14351 D39 -0.07917 0.00049 0.00000 0.09489 0.09489 0.01572 D40 3.12088 0.00039 0.00000 0.08818 0.08816 -3.07414 D41 1.95008 0.00096 0.00000 0.10205 0.10207 2.05215 D42 -1.13305 0.00087 0.00000 0.09533 0.09533 -1.03771 D43 -2.20813 -0.00024 0.00000 0.08671 0.08672 -2.12141 D44 0.99193 -0.00034 0.00000 0.08000 0.07999 1.07191 D45 0.13922 -0.00036 0.00000 -0.01463 -0.01463 0.12459 D46 -2.99998 -0.00044 0.00000 -0.01938 -0.01938 -3.01937 D47 -1.88944 -0.00008 0.00000 -0.01316 -0.01313 -1.90258 D48 1.25453 -0.00016 0.00000 -0.01791 -0.01789 1.23665 D49 2.27072 0.00010 0.00000 -0.00559 -0.00561 2.26512 D50 -0.86848 0.00002 0.00000 -0.01034 -0.01036 -0.87884 D51 -3.11096 -0.00016 0.00000 -0.00841 -0.00839 -3.11936 D52 -0.04621 0.00032 0.00000 0.01120 0.01119 -0.03502 D53 -0.02569 0.00003 0.00000 -0.00152 -0.00154 -0.02722 D54 3.03907 0.00051 0.00000 0.01810 0.01805 3.05712 D55 0.06885 -0.00000 0.00000 0.00068 0.00068 0.06953 D56 -3.12760 0.00014 0.00000 0.00544 0.00543 -3.12217 D57 -3.01546 -0.00008 0.00000 -0.00587 -0.00589 -3.02135 D58 0.07127 0.00006 0.00000 -0.00110 -0.00113 0.07014 D59 -3.13631 -0.00028 0.00000 -0.01217 -0.01212 3.13475 D60 -0.05230 0.00015 0.00000 0.00389 0.00390 -0.04840 D61 0.07863 -0.00067 0.00000 -0.03052 -0.03053 0.04810 D62 -3.12055 -0.00024 0.00000 -0.01446 -0.01451 -3.13506 D63 -3.11707 0.00043 0.00000 0.01473 0.01475 -3.10232 D64 0.09539 -0.00010 0.00000 -0.00467 -0.00466 0.09073 D65 0.08283 0.00004 0.00000 -0.00135 -0.00134 0.08149 D66 -2.98789 -0.00050 0.00000 -0.02075 -0.02075 -3.00864 D67 -0.03648 -0.00006 0.00000 -0.00195 -0.00195 -0.03843 D68 3.03126 0.00049 0.00000 0.01823 0.01825 3.04951 D69 3.04528 0.00026 0.00000 0.00839 0.00836 3.05365 D70 -0.04033 0.00007 0.00000 0.00333 0.00333 -0.03700 D71 0.05450 -0.00014 0.00000 -0.00535 -0.00535 0.04915 D72 -3.13732 -0.00016 0.00000 -0.00825 -0.00824 3.13762 D73 -3.08943 -0.00006 0.00000 -0.00070 -0.00070 -3.09013 D74 0.00194 -0.00008 0.00000 -0.00359 -0.00359 -0.00165 D75 0.01030 -0.00018 0.00000 -0.01200 -0.01201 -0.00171 D76 3.13531 -0.00004 0.00000 -0.00392 -0.00394 3.13137 D77 -3.11467 -0.00018 0.00000 -0.00906 -0.00906 -3.12374 D78 0.01034 -0.00003 0.00000 -0.00097 -0.00099 0.00935 D79 -3.00738 0.00004 0.00000 0.00195 0.00195 -3.00543 D80 0.13347 0.00003 0.00000 0.00155 0.00156 0.13502 D81 0.15165 -0.00009 0.00000 -0.00650 -0.00651 0.14515 D82 -2.99069 -0.00010 0.00000 -0.00690 -0.00690 -2.99759 D83 -3.13750 -0.00005 0.00000 -0.00240 -0.00240 -3.13990 D84 0.01625 -0.00010 0.00000 -0.00457 -0.00457 0.01168 D85 0.00484 -0.00005 0.00000 -0.00201 -0.00201 0.00283 D86 -3.12460 -0.00009 0.00000 -0.00418 -0.00418 -3.12878 D87 3.13639 0.00006 0.00000 0.00284 0.00284 3.13923 D88 -0.00378 0.00007 0.00000 0.00329 0.00330 -0.00048 D89 -0.00592 0.00005 0.00000 0.00245 0.00245 -0.00347 D90 3.13709 0.00007 0.00000 0.00291 0.00291 3.14000 D91 -0.00059 0.00000 0.00000 0.00009 0.00009 -0.00050 D92 -3.13873 -0.00001 0.00000 -0.00031 -0.00031 -3.13904 D93 3.12910 0.00005 0.00000 0.00223 0.00223 3.13133 D94 -0.00904 0.00004 0.00000 0.00183 0.00183 -0.00721 D95 -0.00265 0.00003 0.00000 0.00142 0.00142 -0.00124 D96 3.14077 0.00001 0.00000 0.00038 0.00038 3.14115 D97 3.13550 0.00004 0.00000 0.00180 0.00180 3.13731 D98 -0.00426 0.00002 0.00000 0.00077 0.00077 -0.00349 D99 0.00157 -0.00002 0.00000 -0.00098 -0.00098 0.00060 D100 -3.14000 -0.00004 0.00000 -0.00169 -0.00169 3.14150 D101 3.14133 0.00000 0.00000 0.00006 0.00006 3.14140 D102 -0.00024 -0.00001 0.00000 -0.00065 -0.00065 -0.00089 D103 0.00276 -0.00002 0.00000 -0.00098 -0.00098 0.00178 D104 -3.14027 -0.00003 0.00000 -0.00144 -0.00144 3.14148 D105 -3.13885 -0.00001 0.00000 -0.00026 -0.00026 -3.13912 D106 0.00130 -0.00002 0.00000 -0.00072 -0.00072 0.00058 Item Value Threshold Converged? Maximum Force 0.008346 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.271463 0.001800 NO RMS Displacement 0.053506 0.001200 NO Predicted change in Energy=-8.462833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093210 5.331918 7.712595 2 9 0 -0.427478 7.451800 1.444381 3 9 0 3.031431 10.178814 4.673724 4 8 0 2.647472 5.922141 5.021444 5 1 0 1.706683 5.737019 4.906975 6 7 0 5.286646 6.070279 1.674245 7 7 0 4.983510 8.126646 2.554336 8 7 0 4.766404 7.168062 3.499693 9 7 0 1.838857 7.718916 8.748581 10 7 0 -0.005101 9.140170 16.001211 11 6 0 5.291893 7.420904 1.482486 12 6 0 4.952091 5.948861 2.946622 13 6 0 4.380443 7.520840 4.850871 14 6 0 2.856702 7.326561 5.120173 15 6 0 1.988543 8.123827 4.073829 16 6 0 1.130389 7.433927 3.210246 17 6 0 0.393305 8.146697 2.277643 18 6 0 0.433114 9.541237 2.204909 19 6 0 1.315281 10.197384 3.037045 20 6 0 2.084105 9.510828 3.927558 21 6 0 2.495281 7.837265 6.463752 22 6 0 2.138768 7.116380 7.587863 23 6 0 1.694595 5.497710 9.353352 24 6 0 1.598647 6.843418 9.736919 25 6 0 1.256546 7.321393 11.089958 26 6 0 1.159953 6.436408 12.174695 27 6 0 0.835584 6.899178 13.440769 28 6 0 0.601010 8.267235 13.644375 29 6 0 0.696965 9.161306 12.567097 30 6 0 1.022541 8.688994 11.305529 31 6 0 0.265830 8.748224 14.947958 32 1 0 5.532137 7.888960 0.539794 33 1 0 4.835552 5.031563 3.501078 34 1 0 1.057077 6.355023 3.206618 35 1 0 -0.255199 10.057987 1.541708 36 1 0 2.508536 8.911296 6.602312 37 1 0 1.531945 4.620521 9.960516 38 1 0 1.346040 5.377939 12.043877 39 1 0 0.765899 6.208601 14.271438 40 1 0 0.516011 10.217316 12.723252 41 1 0 1.096872 9.376545 10.473939 42 1 0 4.662451 8.557594 5.011875 43 1 0 4.924458 6.888313 5.553762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080839 0.000000 3 F 5.797188 5.461622 0.000000 4 O 2.810313 4.958886 4.288076 0.000000 5 H 2.860946 4.414146 4.641003 0.965637 0.000000 6 N 6.870581 5.883251 5.564434 4.265083 4.835053 7 N 6.540028 5.564729 3.537486 4.050128 4.688584 8 N 5.316572 5.592962 3.667847 2.891007 3.659265 9 N 2.614520 7.652383 4.906912 4.215899 4.324733 10 N 9.359852 14.660501 11.773328 11.745089 11.730034 11 C 7.308194 5.719581 4.785369 4.665135 5.236060 12 C 5.591808 5.784057 4.956240 3.101109 3.797438 13 C 4.267585 5.892796 2.985974 2.363921 3.214678 14 C 3.358894 4.930818 2.892264 1.423348 1.973484 15 C 4.587627 3.633563 2.381273 2.485877 2.543704 16 C 5.061285 2.354899 3.645564 2.804902 2.467894 17 C 6.352272 1.360475 4.102489 4.190270 3.800645 18 C 7.128035 2.384276 3.640440 5.092554 4.836861 19 C 6.792547 3.621052 2.371547 4.897987 4.852287 20 C 5.638251 4.088253 1.378549 3.793764 3.917058 21 C 2.828079 5.821099 2.995748 2.402314 2.730655 22 C 1.789396 6.666371 4.320596 2.876020 3.045733 23 C 1.696603 8.418639 6.752687 4.455731 4.452828 24 C 2.574318 8.558125 6.230062 4.917772 4.956223 25 C 4.008066 9.792349 7.244524 6.381179 6.398605 26 C 4.690544 10.894522 8.589098 7.324355 7.321735 27 C 6.070412 12.075349 9.614512 8.667328 8.656504 28 C 6.784450 12.270395 9.488607 9.167465 9.163333 29 C 6.338761 11.309359 8.293997 8.439996 8.451197 30 C 5.032441 10.043677 7.087739 7.055891 7.079809 31 C 8.207371 13.583372 10.735689 10.592197 10.581339 32 H 8.355462 6.043707 5.346619 5.681096 6.191705 33 H 5.034633 6.147115 5.578901 2.809331 3.502004 34 H 4.735414 2.551922 4.546630 2.451598 1.922273 35 H 8.119766 2.613688 4.541593 6.135086 5.817626 36 H 3.770566 6.111838 2.366320 3.384301 3.686892 37 H 2.423686 9.185861 7.816217 5.228102 5.178356 38 H 4.395496 10.945117 8.955897 7.162712 7.155024 39 H 6.748981 12.942299 10.630679 9.443768 9.423408 40 H 7.173656 11.651231 8.433488 9.072458 9.087626 41 H 4.997671 9.357415 6.166737 6.638295 6.679005 42 H 4.929490 6.313253 2.324418 3.317506 4.086956 43 H 3.885729 6.771096 3.896846 2.530122 3.478201 6 7 8 9 10 6 N 0.000000 7 N 2.257232 0.000000 8 N 2.192724 1.363714 0.000000 9 N 8.040614 6.958718 6.035296 0.000000 10 N 15.578471 14.378175 13.525695 7.617138 0.000000 11 C 1.364180 1.319862 2.099807 8.050367 15.550157 12 C 1.321216 2.213057 1.351599 6.818214 14.324123 13 C 3.607808 2.450461 1.448827 4.657364 12.090712 14 C 4.399693 3.427385 2.509590 3.788838 11.396318 15 C 4.566459 3.358377 2.993265 4.694641 12.135485 16 C 4.636088 3.969461 3.657195 5.590733 12.954125 17 C 5.349803 4.598581 4.644904 6.644220 13.765247 18 C 5.990486 4.777999 5.107429 6.936613 13.809085 19 C 5.887440 4.239914 4.615310 6.248086 13.074047 20 C 5.212588 3.494031 3.586970 5.149112 12.258681 21 C 5.818362 4.643119 3.793611 2.380197 9.945481 22 C 6.780438 5.869377 4.860069 1.341739 8.914950 23 C 8.497020 7.997180 6.818461 2.306581 7.768559 24 C 8.899763 8.043225 7.003076 1.342017 6.862101 25 C 10.318074 9.348558 8.363895 2.445232 5.387031 26 C 11.288184 10.489414 9.423241 3.720752 4.828033 27 C 12.607542 11.714367 10.693393 4.867768 3.504947 28 C 13.040929 11.925395 11.021492 5.079540 2.585355 29 C 12.217767 10.940766 10.136625 4.238569 3.505208 30 C 10.853658 9.622312 8.789814 2.854016 4.827943 31 C 14.442003 13.275719 12.402212 6.478130 1.156013 32 H 2.157509 2.101396 3.141184 9.002966 16.470638 33 H 2.149357 3.240023 2.137618 6.613496 14.020196 34 H 4.507605 4.356718 3.808679 5.760619 13.137231 35 H 6.828721 5.674466 6.115707 7.861001 14.490761 36 H 6.330491 4.809083 4.214627 2.544938 9.731909 37 H 9.212050 8.891440 7.661197 3.341112 7.699332 38 H 11.114719 10.527961 9.375847 4.072102 5.624985 39 H 13.384527 12.599905 11.530616 5.825311 3.490079 40 H 12.729392 11.302048 10.603671 4.877493 3.489530 41 H 10.291755 8.910012 8.184313 2.505023 5.641006 42 H 4.209054 2.515610 2.056283 4.758049 11.953699 43 H 3.981333 3.245536 2.079048 4.518595 11.769477 11 12 13 14 15 11 C 0.000000 12 C 2.103823 0.000000 13 C 3.490952 2.534573 0.000000 14 C 4.378565 3.318590 1.559505 0.000000 15 C 4.256910 3.844957 2.586228 1.576124 0.000000 16 C 4.505935 4.108568 3.641711 2.576724 1.399345 17 C 5.015498 5.104953 4.786488 3.849796 2.402414 18 C 5.350275 5.820349 5.163771 4.390596 2.814476 19 C 5.093028 5.593256 4.455230 3.867431 2.414092 20 C 4.542694 4.677092 3.175804 2.605813 1.397963 21 C 5.727775 4.687450 2.501070 1.482109 2.459803 22 C 6.878267 5.551487 3.560873 2.578584 3.658681 23 C 8.865087 7.201459 5.619535 4.755522 5.903918 24 C 9.061414 7.625874 5.663105 4.809414 5.819111 25 C 10.421010 9.047366 6.980310 6.180522 7.099703 26 C 11.505021 9.988761 8.073782 7.310103 8.316127 27 C 12.772292 11.312642 9.313370 8.573208 9.516756 28 C 13.062627 11.779164 9.600362 8.867640 9.671668 29 C 12.124807 10.999065 8.706278 7.967899 8.653330 30 C 10.785527 9.634367 7.369037 6.593860 7.317790 31 C 14.434058 13.184443 10.972132 10.262509 11.027433 32 H 1.079565 3.145355 4.477420 5.334240 5.010152 33 H 3.160998 1.078164 2.868024 3.435744 4.242122 34 H 4.694934 3.924755 3.886831 2.800755 2.179071 35 H 6.142308 6.780455 6.235131 5.472662 3.897049 36 H 6.015061 5.301986 2.916325 2.197576 2.698837 37 H 9.687949 7.915592 6.529492 5.701452 6.865473 38 H 11.458030 9.802531 8.095614 7.349619 8.454251 39 H 13.620264 12.076553 10.175166 9.453409 10.447687 40 H 12.529317 11.553398 9.174923 8.464165 9.020175 41 H 10.112812 9.125362 6.770848 5.996852 6.582232 42 H 3.760964 3.339858 1.086421 2.188127 2.866682 43 H 4.122372 2.771374 1.090916 2.157701 3.512305 16 17 18 19 20 16 C 0.000000 17 C 1.386032 0.000000 18 C 2.436730 1.397003 0.000000 19 C 2.775045 2.373193 1.378839 0.000000 20 C 2.395335 2.727980 2.386255 1.362153 0.000000 21 C 3.551185 4.694419 5.029294 4.324914 3.066295 22 C 4.503464 5.683892 6.145354 5.557037 4.374266 23 C 6.465679 7.666560 8.309132 7.882039 6.759887 24 C 6.570040 7.667606 8.085039 7.497846 6.410883 25 C 7.881525 8.892874 9.195099 8.551268 7.535148 26 C 9.019826 10.072958 10.467325 9.882597 8.849937 27 C 10.248730 11.241322 11.549329 10.924548 9.943878 28 C 10.480729 11.369269 11.511414 10.805143 9.907706 29 C 9.524827 10.343815 10.372506 9.606126 8.757166 30 C 8.192706 9.066022 9.159423 8.410040 7.499119 31 C 11.842665 12.685227 12.768796 12.044553 11.195397 32 H 5.168535 5.430850 5.612723 5.417283 5.098659 33 H 4.425400 5.561871 6.434180 6.268440 5.274103 34 H 1.081398 2.124544 3.397751 3.854758 3.396122 35 H 3.404345 2.148298 1.086573 2.172987 3.385853 36 H 3.948166 4.874585 4.903198 3.973539 2.773786 37 H 7.324114 8.529769 9.250422 8.892851 7.785664 38 H 9.072299 10.195737 10.722489 10.215234 9.137841 39 H 11.134821 12.155088 12.522712 11.934144 10.937926 40 H 9.930860 10.649566 10.540374 9.719148 8.962269 41 H 7.519050 8.317860 8.297261 7.485243 6.621764 42 H 4.121160 5.086302 5.170483 4.218105 2.955041 43 H 4.492740 5.731303 6.198789 5.505449 4.194011 21 22 23 24 25 21 C 0.000000 22 C 1.382172 0.000000 23 C 3.803209 2.436049 0.000000 24 C 3.536284 2.232640 1.402591 0.000000 25 C 4.816884 3.617322 2.556073 1.475198 0.000000 26 C 6.029956 4.739143 3.021088 2.510152 1.403276 27 C 7.232798 6.000165 4.405564 3.782048 2.425240 28 C 7.438715 6.353779 5.222938 4.276769 2.801676 29 C 6.499064 5.572548 4.974470 3.767697 2.424943 30 C 5.131979 4.188093 3.800914 2.489696 1.404123 31 C 8.819413 7.767999 6.626223 5.706103 4.231020 32 H 6.657210 7.860477 9.905736 10.057465 11.397753 33 H 4.703857 5.321740 6.658229 7.255762 8.697339 34 H 3.856733 4.576573 6.238890 6.570894 7.944854 35 H 6.059973 7.137235 9.253086 8.996204 10.047059 36 H 1.083013 2.080808 4.459068 3.863907 4.922829 37 H 4.847970 3.496717 1.079149 2.235110 2.940440 38 H 6.205387 4.848366 2.715651 2.744721 2.166791 39 H 8.161083 6.883242 5.055236 4.653851 3.406003 40 H 6.983086 6.214609 5.917767 4.633948 3.406231 41 H 4.517358 3.810949 4.081465 2.685462 2.151424 42 H 2.706186 3.883527 6.084364 5.886538 7.076120 43 H 2.762153 3.456826 5.177130 5.344327 6.655119 26 27 28 29 30 26 C 0.000000 27 C 1.386476 0.000000 28 C 2.413360 1.402875 0.000000 29 C 2.791667 2.428938 1.403246 0.000000 30 C 2.418362 2.792426 2.413663 1.385868 0.000000 31 C 3.719535 2.452592 1.429344 2.454591 3.720673 32 H 12.513865 13.764899 14.006754 13.025120 11.699468 33 H 9.524456 10.875900 11.458072 10.787742 9.424718 34 H 8.969036 10.251000 10.621267 9.778724 8.428580 35 H 11.321612 12.359431 12.264357 11.102696 9.941779 36 H 6.244614 7.322014 7.324215 6.238826 4.937393 37 H 2.887630 4.217743 5.266495 5.301903 4.315208 38 H 1.082635 2.127450 3.385955 3.874135 3.407769 39 H 2.145578 1.082480 2.158326 3.409985 3.874898 40 H 3.874383 3.409838 2.158358 1.082722 2.145292 41 H 3.397199 3.873978 3.395308 2.141860 1.081570 42 H 8.250631 9.404335 9.544615 8.554000 7.271608 43 H 7.629710 8.883912 9.276403 8.498533 7.179849 31 32 33 34 35 31 C 0.000000 32 H 15.364488 0.000000 33 H 12.873500 4.173625 0.000000 34 H 12.008852 5.430568 4.014365 0.000000 35 H 13.480152 6.261131 7.417534 4.266841 0.000000 36 H 8.643271 6.851383 5.484978 4.491325 5.879017 37 H 6.596632 10.744032 7.266851 6.989215 10.180189 38 H 4.578139 12.496901 9.234505 8.895804 11.608719 39 H 2.675338 14.632111 11.573597 11.069619 13.338158 40 H 2.677712 13.379813 11.427990 10.284764 11.209241 41 H 4.593720 10.980515 9.026483 7.870522 9.059647 42 H 10.867031 4.604664 3.839970 4.594452 6.202944 43 H 10.649554 5.148829 2.769285 4.555229 7.278204 36 37 38 39 40 36 H 0.000000 37 H 5.535523 0.000000 38 H 6.591406 2.224552 0.000000 39 H 8.316059 4.657560 2.447160 0.000000 40 H 6.568238 6.323681 4.956820 4.304547 0.000000 41 H 4.147137 4.803400 4.302981 4.956452 2.470567 42 H 2.700730 7.056179 8.399871 10.316995 8.911395 43 H 3.320933 6.005956 7.563590 9.682639 9.050870 41 42 43 41 H 0.000000 42 H 6.574053 0.000000 43 H 6.711919 1.774483 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): 0.3076383 0.0577522 0.0547132 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 2788.0905388822 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.74D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= -0.040401 0.006489 -0.003057 Rot= 0.999999 0.000031 -0.000339 0.001124 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= 38191872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2328 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1785 1318. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02063 SCF Done: E(RB3LYP) = -1755.12502005 A.U. after 16 cycles NFock= 16 Conv=0.25D-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 0.000159745 0.001540018 0.002936684 2 9 -0.001690524 -0.001246201 -0.001464338 3 9 0.001435866 0.001509684 0.003154408 4 8 0.000235493 0.001591151 0.000217409 5 1 0.000428894 -0.000170765 0.000168307 6 7 0.000643600 -0.001266509 -0.001340282 7 7 0.000035105 0.001407255 0.001012712 8 7 0.000403779 0.000039407 -0.002746855 9 7 -0.000619754 -0.001279110 0.002482116 10 7 -0.000025504 -0.000093832 0.000110487 11 6 -0.000789953 -0.001595634 0.002292147 12 6 -0.000107122 0.001057707 0.000258170 13 6 0.000867086 0.000574168 0.001648219 14 6 -0.000301455 -0.001961726 -0.002251379 15 6 0.002214169 0.000412216 0.002440836 16 6 -0.000741880 -0.000266258 -0.000571058 17 6 0.001796144 0.002968900 0.001262439 18 6 -0.001052886 -0.005177248 -0.000363561 19 6 0.001855881 0.007044438 0.000721745 20 6 -0.004543319 -0.005590361 -0.002778327 21 6 -0.000195891 0.000330087 0.000073855 22 6 -0.000032460 -0.000759812 -0.002799020 23 6 -0.000053094 -0.002606715 -0.003277693 24 6 0.000571683 0.003979090 0.000187293 25 6 -0.000152656 -0.000111376 0.000301452 26 6 0.000135105 -0.000277624 -0.000455976 27 6 -0.000135520 0.000360040 0.000553075 28 6 0.000126169 -0.000641765 -0.000361187 29 6 -0.000133499 0.000319113 0.000303504 30 6 0.000230878 -0.000505361 -0.000447989 31 6 -0.000006473 0.000329956 0.000065173 32 1 -0.000091276 -0.000084200 0.000204218 33 1 0.000035345 -0.000043309 -0.000230458 34 1 -0.000591802 0.000260027 -0.000372373 35 1 -0.000074013 -0.000043018 -0.000131354 36 1 0.000431837 0.000705950 -0.000413760 37 1 -0.000028126 0.000043303 0.000124779 38 1 -0.000084277 0.000130849 0.000049866 39 1 -0.000002517 0.000067190 -0.000027988 40 1 0.000011056 -0.000101139 0.000015451 41 1 -0.000033710 0.000066382 -0.000015340 42 1 -0.000023142 -0.000651415 -0.000193330 43 1 -0.000106980 -0.000263552 -0.000342076 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044438 RMS 0.001508680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004051802 RMS 0.000844053 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.15D-04 DEPred=-8.46D-04 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4473D-01 Trust test= 8.44D-01 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00503 0.00983 0.01076 0.01089 Eigenvalues --- 0.01285 0.01364 0.01486 0.01512 0.01607 Eigenvalues --- 0.01690 0.01694 0.01755 0.01774 0.01902 Eigenvalues --- 0.01941 0.02000 0.02055 0.02057 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02164 0.02173 Eigenvalues --- 0.02181 0.02189 0.02192 0.02221 0.02241 Eigenvalues --- 0.02284 0.02285 0.02410 0.02434 0.02467 Eigenvalues --- 0.02500 0.02565 0.04203 0.05257 0.05485 Eigenvalues --- 0.06782 0.07467 0.09491 0.12209 0.12901 Eigenvalues --- 0.15984 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16191 0.17176 0.19155 0.22002 0.22051 Eigenvalues --- 0.22072 0.22968 0.23487 0.23561 0.23687 Eigenvalues --- 0.23792 0.24076 0.24393 0.24971 0.24977 Eigenvalues --- 0.24980 0.24989 0.24996 0.24999 0.24999 Eigenvalues --- 0.25000 0.25562 0.26480 0.26970 0.28880 Eigenvalues --- 0.33368 0.34336 0.34586 0.35090 0.35160 Eigenvalues --- 0.35247 0.35498 0.35534 0.35548 0.35662 Eigenvalues --- 0.35719 0.35735 0.36013 0.36036 0.36127 Eigenvalues --- 0.38586 0.40982 0.41438 0.41534 0.42176 Eigenvalues --- 0.42556 0.42756 0.43915 0.45152 0.45192 Eigenvalues --- 0.45964 0.46407 0.46514 0.46773 0.47514 Eigenvalues --- 0.47942 0.48615 0.50021 0.50495 0.51986 Eigenvalues --- 0.52731 0.53248 0.53945 0.54197 0.55153 Eigenvalues --- 0.58799 0.62176 1.30711 RFO step: Lambda=-2.50750784D-03 EMin= 2.29992326D-03 Quartic linear search produced a step of -0.09670. Iteration 1 RMS(Cart)= 0.09706668 RMS(Int)= 0.00496061 Iteration 2 RMS(Cart)= 0.00885822 RMS(Int)= 0.00011406 Iteration 3 RMS(Cart)= 0.00006889 RMS(Int)= 0.00010762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38147 -0.00096 0.00060 -0.01464 -0.01405 3.36742 R2 3.20612 -0.00226 0.00158 -0.03615 -0.03458 3.17154 R3 2.57093 0.00255 -0.00092 0.02201 0.02109 2.59202 R4 2.60508 0.00343 -0.00104 0.02624 0.02520 2.63028 R5 1.82479 -0.00041 0.00007 -0.00213 -0.00205 1.82274 R6 2.68974 -0.00153 0.00026 -0.00841 -0.00815 2.68159 R7 2.57793 -0.00018 -0.00009 0.00138 0.00129 2.57922 R8 2.49674 -0.00051 -0.00066 0.01172 0.01106 2.50780 R9 2.57705 -0.00149 -0.00020 0.00095 0.00075 2.57780 R10 2.49418 0.00028 -0.00005 0.00129 0.00124 2.49542 R11 2.55415 -0.00003 0.00055 -0.01037 -0.00983 2.54432 R12 2.73789 0.00066 -0.00041 0.00937 0.00897 2.74685 R13 2.53552 0.00178 -0.00022 0.00721 0.00699 2.54251 R14 2.53604 -0.00149 0.00058 -0.01352 -0.01293 2.52311 R15 2.18455 0.00008 -0.00008 0.00152 0.00144 2.18599 R16 2.04008 -0.00024 0.00005 -0.00160 -0.00155 2.03853 R17 2.03744 -0.00008 0.00013 -0.00275 -0.00262 2.03481 R18 2.94704 0.00065 -0.00029 0.00782 0.00753 2.95456 R19 2.05304 -0.00066 0.00003 -0.00232 -0.00230 2.05074 R20 2.06153 -0.00012 0.00020 -0.00404 -0.00384 2.05769 R21 2.97844 -0.00056 -0.00007 -0.00085 -0.00092 2.97752 R22 2.80078 -0.00006 -0.00001 0.00002 0.00001 2.80079 R23 2.64438 0.00096 0.00025 -0.00287 -0.00270 2.64168 R24 2.64177 -0.00086 -0.00024 0.00273 0.00261 2.64438 R25 2.61922 -0.00029 0.00018 -0.00416 -0.00417 2.61505 R26 2.04355 -0.00022 0.00015 -0.00351 -0.00336 2.04019 R27 2.63995 -0.00161 -0.00007 -0.00210 -0.00228 2.63767 R28 2.60563 0.00318 -0.00109 0.02696 0.02594 2.63157 R29 2.05333 0.00011 0.00008 -0.00129 -0.00121 2.05212 R30 2.57410 0.00160 -0.00037 0.01010 0.00992 2.58401 R31 2.61193 -0.00043 0.00053 -0.01088 -0.01035 2.60158 R32 2.04660 0.00065 -0.00001 0.00195 0.00194 2.04854 R33 2.65051 0.00217 -0.00087 0.02091 0.02005 2.67056 R34 2.03930 0.00004 0.00010 -0.00186 -0.00176 2.03754 R35 2.78772 -0.00005 0.00005 -0.00115 -0.00110 2.78662 R36 2.65181 0.00003 -0.00006 0.00121 0.00115 2.65295 R37 2.65341 -0.00034 -0.00016 0.00229 0.00213 2.65554 R38 2.62006 0.00043 0.00008 -0.00069 -0.00061 2.61945 R39 2.04588 -0.00015 0.00027 -0.00541 -0.00514 2.04074 R40 2.65105 -0.00034 -0.00008 0.00083 0.00075 2.65180 R41 2.04559 -0.00006 0.00023 -0.00444 -0.00421 2.04138 R42 2.65175 -0.00000 -0.00010 0.00189 0.00179 2.65354 R43 2.70107 0.00025 0.00014 -0.00206 -0.00192 2.69915 R44 2.61891 0.00029 0.00018 -0.00274 -0.00256 2.61635 R45 2.04605 -0.00010 0.00020 -0.00403 -0.00383 2.04222 R46 2.04387 0.00005 0.00019 -0.00338 -0.00319 2.04068 A1 1.54674 0.00090 0.00016 0.00022 0.00036 1.54710 A2 1.91835 0.00045 -0.00012 0.00503 0.00490 1.92325 A3 1.80013 -0.00180 -0.00075 0.00692 0.00617 1.80630 A4 1.79702 -0.00169 -0.00082 0.00835 0.00754 1.80456 A5 1.90554 0.00090 0.00011 0.00122 0.00132 1.90686 A6 2.11502 0.00008 -0.00048 0.00947 0.00897 2.12399 A7 2.26251 -0.00098 0.00037 -0.01052 -0.01018 2.25233 A8 1.96508 0.00050 0.00059 -0.00870 -0.00808 1.95700 A9 1.99802 0.00201 0.00109 -0.01190 -0.01081 1.98721 A10 2.15658 -0.00098 -0.00055 0.00606 0.00551 2.16209 A11 2.12857 -0.00102 -0.00055 0.00583 0.00528 2.13385 A12 1.92406 0.00058 0.00037 -0.00458 -0.00422 1.91984 A13 2.21531 -0.00051 -0.00045 0.00593 0.00547 2.22077 A14 2.14382 -0.00007 0.00008 -0.00137 -0.00130 2.14251 A15 1.97251 -0.00022 0.00048 -0.01034 -0.00989 1.96262 A16 1.87698 0.00017 -0.00015 0.00652 0.00641 1.88338 A17 1.90378 -0.00030 0.00011 -0.00829 -0.00822 1.89556 A18 1.92507 0.00031 -0.00016 0.00792 0.00777 1.93284 A19 1.87942 -0.00003 -0.00025 0.00184 0.00150 1.88092 A20 1.90538 0.00007 -0.00003 0.00245 0.00242 1.90780 A21 1.82820 -0.00161 -0.00020 -0.00134 -0.00163 1.82657 A22 1.95206 0.00074 -0.00062 0.01943 0.01879 1.97085 A23 1.94661 0.00139 -0.00049 0.01637 0.01596 1.96257 A24 1.93963 0.00213 -0.00009 0.01355 0.01305 1.95268 A25 1.93038 0.00003 0.00110 -0.02396 -0.02284 1.90753 A26 1.86837 -0.00252 0.00029 -0.02329 -0.02301 1.84535 A27 2.09220 0.00206 0.00043 0.00032 0.00044 2.09265 A28 2.13375 -0.00125 -0.00084 0.01154 0.01038 2.14412 A29 2.05613 -0.00078 0.00038 -0.00991 -0.00973 2.04640 A30 2.08040 -0.00036 0.00058 -0.01344 -0.01317 2.06723 A31 2.13592 0.00088 0.00011 0.00310 0.00323 2.13916 A32 2.06548 -0.00052 -0.00080 0.01165 0.01089 2.07637 A33 2.06040 -0.00031 0.00047 -0.00989 -0.00934 2.05106 A34 2.08884 -0.00045 -0.00009 -0.00001 -0.00003 2.08881 A35 2.13320 0.00075 -0.00044 0.01065 0.00989 2.14309 A36 2.05087 0.00158 -0.00132 0.03186 0.03051 2.08137 A37 2.08113 -0.00090 0.00070 -0.01781 -0.01717 2.06395 A38 2.14997 -0.00069 0.00051 -0.01304 -0.01259 2.13738 A39 2.11274 -0.00405 0.00306 -0.07244 -0.06888 2.04386 A40 2.06133 -0.00197 0.00086 -0.02364 -0.02330 2.03803 A41 2.09150 -0.00088 0.00139 -0.02932 -0.02846 2.06304 A42 2.12927 0.00290 -0.00228 0.05512 0.05285 2.18212 A43 2.24012 0.00101 -0.00001 0.00466 0.00465 2.24477 A44 2.04285 -0.00112 0.00003 -0.00644 -0.00642 2.03644 A45 2.00021 0.00011 -0.00002 0.00177 0.00176 2.00197 A46 1.96258 -0.00082 -0.00055 0.00728 0.00672 1.96930 A47 2.19368 0.00050 0.00002 0.00132 0.00132 2.19500 A48 2.12587 0.00032 0.00054 -0.00903 -0.00851 2.11736 A49 1.95444 0.00000 -0.00035 0.00634 0.00597 1.96040 A50 2.09450 0.00013 0.00028 -0.00424 -0.00399 2.09052 A51 2.23409 -0.00013 0.00007 -0.00187 -0.00183 2.23225 A52 1.99574 -0.00058 0.00015 -0.00503 -0.00486 1.99088 A53 2.10088 0.00070 -0.00049 0.01187 0.01137 2.11225 A54 2.18653 -0.00013 0.00033 -0.00681 -0.00649 2.18004 A55 2.11837 0.00018 0.00060 -0.01065 -0.01005 2.10832 A56 2.08868 -0.00027 -0.00018 0.00237 0.00219 2.09087 A57 2.07614 0.00009 -0.00042 0.00828 0.00786 2.08399 A58 2.10771 -0.00006 0.00025 -0.00493 -0.00469 2.10302 A59 2.10754 0.00008 -0.00024 0.00489 0.00465 2.11219 A60 2.06789 -0.00001 -0.00001 0.00008 0.00007 2.06796 A61 2.09110 -0.00008 0.00027 -0.00533 -0.00506 2.08604 A62 2.09770 0.00007 0.00014 -0.00230 -0.00215 2.09555 A63 2.09438 0.00000 -0.00041 0.00763 0.00722 2.10160 A64 2.09264 0.00012 -0.00060 0.01182 0.01122 2.10386 A65 2.09409 0.00002 0.00024 -0.00451 -0.00427 2.08982 A66 2.09646 -0.00014 0.00036 -0.00730 -0.00695 2.08951 A67 2.09182 -0.00005 0.00041 -0.00797 -0.00756 2.08426 A68 2.09356 -0.00001 -0.00042 0.00783 0.00741 2.10097 A69 2.09780 0.00005 0.00001 0.00015 0.00015 2.09796 A70 2.10697 -0.00003 0.00009 -0.00185 -0.00176 2.10521 A71 2.08250 0.00006 -0.00043 0.00846 0.00803 2.09053 A72 2.09371 -0.00004 0.00034 -0.00662 -0.00627 2.08744 A73 3.14428 -0.00027 -0.00042 -0.00684 -0.00726 3.13702 A74 3.14197 -0.00003 -0.00007 -0.00037 -0.00044 3.14153 D1 -0.01727 0.00039 0.00103 0.00493 0.00599 -0.01128 D2 3.07549 0.00025 0.00131 -0.00547 -0.00419 3.07130 D3 0.01035 -0.00040 -0.00119 -0.00346 -0.00465 0.00570 D4 3.13413 -0.00010 -0.00093 0.00916 0.00821 -3.14084 D5 -2.84162 -0.00080 0.00140 -0.03457 -0.03313 -2.87475 D6 -0.73891 0.00117 0.00084 -0.00855 -0.00786 -0.74677 D7 1.35290 -0.00059 0.00046 -0.01370 -0.01312 1.33978 D8 0.00068 0.00013 0.00028 0.00006 0.00035 0.00103 D9 3.13602 0.00003 0.00017 -0.00212 -0.00195 3.13406 D10 -0.00218 -0.00007 -0.00021 0.00134 0.00113 -0.00105 D11 3.14153 -0.00003 -0.00070 0.01100 0.01031 -3.13135 D12 -0.00236 0.00008 0.00009 0.00213 0.00224 -0.00012 D13 -3.12924 0.00002 0.00050 -0.00879 -0.00836 -3.13760 D14 0.00105 -0.00013 -0.00023 -0.00138 -0.00162 -0.00057 D15 -3.13440 -0.00004 -0.00013 0.00077 0.00064 -3.13377 D16 0.00298 -0.00001 0.00008 -0.00229 -0.00221 0.00077 D17 -3.14062 -0.00004 0.00055 -0.01147 -0.01089 3.13168 D18 3.12823 0.00008 -0.00039 0.01008 0.00964 3.13787 D19 -0.01538 0.00005 0.00008 0.00090 0.00096 -0.01442 D20 1.77592 0.00033 0.00010 0.00865 0.00873 1.78464 D21 -0.35301 -0.00004 0.00011 0.00072 0.00082 -0.35218 D22 -2.41734 -0.00006 0.00017 -0.00136 -0.00114 -2.41848 D23 -1.34763 0.00023 0.00062 -0.00491 -0.00433 -1.35196 D24 2.80663 -0.00014 0.00062 -0.01285 -0.01223 2.79440 D25 0.74230 -0.00016 0.00069 -0.01492 -0.01420 0.72810 D26 0.01965 -0.00025 -0.00057 -0.00520 -0.00576 0.01389 D27 -3.07527 -0.00012 -0.00082 0.00444 0.00361 -3.07165 D28 -0.01190 -0.00007 -0.00036 0.00264 0.00227 -0.00963 D29 3.13774 0.00008 0.00037 -0.00088 -0.00053 3.13721 D30 1.14786 -0.00028 -0.00106 -0.01530 -0.01638 1.13148 D31 -0.96308 -0.00133 -0.00015 -0.04509 -0.04528 -1.00837 D32 -3.03581 0.00044 -0.00118 -0.00918 -0.01027 -3.04608 D33 -3.03363 0.00001 -0.00105 -0.00834 -0.00943 -3.04306 D34 1.13861 -0.00104 -0.00013 -0.03813 -0.03832 1.10029 D35 -0.93412 0.00073 -0.00116 -0.00222 -0.00331 -0.93743 D36 -0.95601 0.00025 -0.00133 0.00025 -0.00110 -0.95711 D37 -3.06695 -0.00080 -0.00042 -0.02955 -0.03000 -3.09696 D38 1.14351 0.00097 -0.00144 0.00637 0.00501 1.14851 D39 0.01572 -0.00056 -0.00918 -0.11293 -0.12217 -0.10645 D40 -3.07414 -0.00112 -0.00853 -0.15813 -0.16689 3.04216 D41 2.05215 -0.00074 -0.00987 -0.09359 -0.10325 1.94890 D42 -1.03771 -0.00130 -0.00922 -0.13878 -0.14796 -1.18567 D43 -2.12141 -0.00105 -0.00839 -0.12968 -0.13796 -2.25937 D44 1.07191 -0.00161 -0.00773 -0.17488 -0.18268 0.88924 D45 0.12459 -0.00053 0.00141 -0.03348 -0.03210 0.09249 D46 -3.01937 -0.00047 0.00187 -0.03755 -0.03570 -3.05507 D47 -1.90258 0.00060 0.00127 -0.02689 -0.02537 -1.92794 D48 1.23665 0.00066 0.00173 -0.03096 -0.02897 1.20768 D49 2.26512 -0.00044 0.00054 -0.01479 -0.01448 2.25064 D50 -0.87884 -0.00038 0.00100 -0.01886 -0.01808 -0.89692 D51 -3.11936 0.00001 0.00081 -0.02050 -0.01973 -3.13908 D52 -0.03502 -0.00011 -0.00108 0.00694 0.00582 -0.02920 D53 -0.02722 0.00052 0.00015 0.02333 0.02310 -0.00412 D54 3.05712 0.00041 -0.00175 0.05077 0.04865 3.10576 D55 0.06953 -0.00091 -0.00007 -0.02891 -0.02911 0.04041 D56 -3.12217 0.00021 -0.00053 0.02017 0.01945 -3.10272 D57 -3.02135 -0.00154 0.00057 -0.07349 -0.07298 -3.09433 D58 0.07014 -0.00042 0.00011 -0.02441 -0.02442 0.04572 D59 3.13475 -0.00003 0.00117 -0.02403 -0.02292 3.11183 D60 -0.04840 -0.00015 -0.00038 -0.00321 -0.00378 -0.05219 D61 0.04810 0.00003 0.00295 -0.05012 -0.04731 0.00078 D62 -3.13506 -0.00008 0.00140 -0.02929 -0.02817 3.11995 D63 -3.10232 -0.00030 -0.00143 0.00889 0.00731 -3.09501 D64 0.09073 -0.00009 0.00045 -0.01197 -0.01158 0.07915 D65 0.08149 -0.00019 0.00013 -0.01204 -0.01202 0.06948 D66 -3.00864 0.00002 0.00201 -0.03290 -0.03090 -3.03955 D67 -0.03843 0.00026 0.00019 0.01036 0.01057 -0.02786 D68 3.04951 0.00005 -0.00176 0.03204 0.03022 3.07973 D69 3.05365 0.00113 -0.00081 0.05819 0.05719 3.11083 D70 -0.03700 0.00002 -0.00032 0.00807 0.00780 -0.02920 D71 0.04915 0.00031 0.00052 0.00316 0.00366 0.05281 D72 3.13762 0.00012 0.00080 -0.00770 -0.00690 3.13073 D73 -3.09013 0.00025 0.00007 0.00715 0.00722 -3.08291 D74 -0.00165 0.00006 0.00035 -0.00370 -0.00334 -0.00499 D75 -0.00171 0.00037 0.00116 0.00140 0.00256 0.00085 D76 3.13137 0.00022 0.00038 0.00522 0.00558 3.13696 D77 -3.12374 0.00003 0.00088 -0.01245 -0.01157 -3.13531 D78 0.00935 -0.00012 0.00010 -0.00863 -0.00855 0.00080 D79 -3.00543 -0.00012 -0.00019 -0.00396 -0.00414 -3.00957 D80 0.13502 -0.00012 -0.00015 -0.00453 -0.00467 0.13035 D81 0.14515 0.00005 0.00063 -0.00790 -0.00728 0.13786 D82 -2.99759 0.00005 0.00067 -0.00847 -0.00781 -3.00540 D83 -3.13990 -0.00002 0.00023 -0.00456 -0.00432 3.13897 D84 0.01168 -0.00003 0.00044 -0.00859 -0.00815 0.00353 D85 0.00283 -0.00002 0.00019 -0.00399 -0.00379 -0.00096 D86 -3.12878 -0.00003 0.00040 -0.00802 -0.00762 -3.13640 D87 3.13923 0.00000 -0.00027 0.00481 0.00454 -3.13941 D88 -0.00048 0.00002 -0.00032 0.00609 0.00578 0.00530 D89 -0.00347 0.00000 -0.00024 0.00424 0.00401 0.00053 D90 3.14000 0.00002 -0.00028 0.00552 0.00524 -3.13794 D91 -0.00050 0.00001 -0.00001 0.00071 0.00070 0.00020 D92 -3.13904 0.00001 0.00003 -0.00029 -0.00026 -3.13930 D93 3.13133 0.00002 -0.00022 0.00468 0.00446 3.13579 D94 -0.00721 0.00002 -0.00018 0.00368 0.00350 -0.00371 D95 -0.00124 0.00000 -0.00014 0.00238 0.00224 0.00101 D96 3.14115 0.00001 -0.00004 0.00085 0.00081 -3.14123 D97 3.13731 0.00001 -0.00017 0.00336 0.00319 3.14049 D98 -0.00349 0.00001 -0.00007 0.00183 0.00175 -0.00174 D99 0.00060 -0.00001 0.00009 -0.00212 -0.00203 -0.00143 D100 3.14150 -0.00000 0.00016 -0.00296 -0.00280 3.13870 D101 3.14140 -0.00002 -0.00001 -0.00059 -0.00059 3.14080 D102 -0.00089 -0.00001 0.00006 -0.00143 -0.00136 -0.00225 D103 0.00178 0.00001 0.00009 -0.00123 -0.00113 0.00065 D104 3.14148 -0.00000 0.00014 -0.00250 -0.00235 3.13913 D105 -3.13912 0.00000 0.00003 -0.00039 -0.00037 -3.13948 D106 0.00058 -0.00001 0.00007 -0.00166 -0.00159 -0.00100 Item Value Threshold Converged? Maximum Force 0.004052 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.637124 0.001800 NO RMS Displacement 0.101198 0.001200 NO Predicted change in Energy=-1.475582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.047935 5.335699 7.703422 2 9 0 -0.248133 7.494553 1.267617 3 9 0 2.694280 10.172616 5.006157 4 8 0 2.663677 5.892690 4.994656 5 1 0 1.726483 5.686823 4.896461 6 7 0 5.337954 6.017036 1.710585 7 7 0 5.000824 8.082136 2.539050 8 7 0 4.778135 7.143355 3.503366 9 7 0 1.838368 7.737249 8.720713 10 7 0 0.069788 9.133979 15.997017 11 6 0 5.333058 7.362733 1.482711 12 6 0 4.984833 5.917655 2.985945 13 6 0 4.376929 7.512814 4.850736 14 6 0 2.848672 7.295716 5.099321 15 6 0 1.966323 8.108898 4.078133 16 6 0 1.215103 7.431932 3.112958 17 6 0 0.453257 8.176103 2.229350 18 6 0 0.356433 9.566735 2.300176 19 6 0 1.115375 10.254573 3.243642 20 6 0 1.897821 9.506565 4.079133 21 6 0 2.492133 7.815017 6.440916 22 6 0 2.121347 7.110693 7.564185 23 6 0 1.655928 5.519033 9.324974 24 6 0 1.584431 6.876972 9.709716 25 6 0 1.256070 7.353591 11.066000 26 6 0 1.144920 6.452908 12.137122 27 6 0 0.839020 6.908189 13.410137 28 6 0 0.639697 8.280621 13.624311 29 6 0 0.746586 9.191662 12.561136 30 6 0 1.053093 8.725270 11.294090 31 6 0 0.324729 8.754867 14.934278 32 1 0 5.583221 7.813043 0.534909 33 1 0 4.877776 5.015562 3.564060 34 1 0 1.229834 6.356976 3.013807 35 1 0 -0.336772 10.068518 1.631648 36 1 0 2.528354 8.890496 6.571956 37 1 0 1.487791 4.647483 9.937092 38 1 0 1.300275 5.394087 11.992304 39 1 0 0.757276 6.209273 14.229759 40 1 0 0.589918 10.247751 12.728579 41 1 0 1.133765 9.423048 10.473883 42 1 0 4.647860 8.552051 5.006472 43 1 0 4.920631 6.889032 5.558514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166042 0.000000 3 F 5.575730 5.459532 0.000000 4 O 2.833159 4.993538 4.280050 0.000000 5 H 2.847042 4.509490 4.590316 0.964550 0.000000 6 N 6.870410 5.795140 5.926098 4.237020 4.827170 7 N 6.552344 5.432619 3.972010 4.035583 4.692145 8 N 5.325606 5.512284 3.972059 2.873854 3.657154 9 N 2.616532 7.743450 4.523441 4.238753 4.340699 10 N 9.334009 14.823765 11.347499 11.759513 11.740949 11 C 7.321076 5.586889 5.222380 4.649772 5.241159 12 C 5.587364 5.729153 5.237612 3.069741 3.784204 13 C 4.278068 5.850664 3.151192 2.362360 3.218882 14 C 3.356216 4.930689 2.882546 1.419034 1.972054 15 C 4.565086 3.630459 2.376990 2.497578 2.567807 16 C 5.114700 2.355900 3.644655 2.829915 2.547115 17 C 6.369957 1.371637 4.088876 4.212701 3.864078 18 C 7.068091 2.392826 3.626976 5.107074 4.865332 19 C 6.704821 3.658079 2.367724 4.948668 4.895877 20 C 5.527579 4.069144 1.391885 3.805891 3.909963 21 C 2.817490 5.863000 2.767249 2.411728 2.738754 22 C 1.781960 6.738587 4.030773 2.894845 3.049603 23 C 1.678306 8.511705 6.433210 4.461707 4.432252 24 C 2.572076 8.660757 5.849487 4.936129 4.960248 25 C 4.000734 9.914172 6.836450 6.401313 6.408013 26 C 4.660610 11.007804 8.190690 7.323611 7.304264 27 C 6.041589 12.205184 9.204638 8.670694 8.646503 28 C 6.761112 12.413462 9.059445 9.179851 9.169748 29 C 6.337141 11.463560 7.863427 8.474082 8.484772 30 C 5.037043 10.185186 6.657808 7.092274 7.114442 31 C 8.182019 13.736600 10.304969 10.604660 10.589410 32 H 8.367978 5.885829 5.822853 5.665760 6.198256 33 H 5.024421 6.139542 5.782949 2.778163 3.486621 34 H 4.868756 2.554926 4.546776 2.489022 2.059163 35 H 8.059333 2.601091 4.537117 6.144108 5.840829 36 H 3.761330 6.147645 2.030539 3.390137 3.703216 37 H 2.403473 9.288650 7.503121 5.230766 5.152200 38 H 4.353954 11.037591 8.578102 7.146646 7.114657 39 H 6.709845 13.064452 10.224231 9.435132 9.398020 40 H 7.176787 11.816771 8.004361 9.114856 9.134327 41 H 5.021712 9.507053 5.735249 6.695221 6.739313 42 H 4.937416 6.250446 2.538248 3.318030 4.093419 43 H 3.907155 6.744966 4.005453 2.530706 3.476522 6 7 8 9 10 6 N 0.000000 7 N 2.250477 0.000000 8 N 2.189990 1.364113 0.000000 9 N 8.021728 6.952196 6.017943 0.000000 10 N 15.542556 14.371442 13.498979 7.617305 0.000000 11 C 1.364863 1.320520 2.106921 8.046228 15.540412 12 C 1.327070 2.210192 1.346399 6.789604 14.275517 13 C 3.608526 2.461150 1.453571 4.633723 12.058990 14 C 4.394892 3.435870 2.508607 3.785517 11.395665 15 C 4.620505 3.402600 3.028022 4.659189 12.112284 16 C 4.578917 3.883789 3.595955 5.650539 13.046366 17 C 5.365720 4.559069 4.625392 6.651986 13.806275 18 C 6.145204 4.881748 5.183810 6.838599 13.706673 19 C 6.175529 4.506956 4.812790 6.071074 12.845137 20 C 5.442549 3.745594 3.769943 4.967723 12.063021 21 C 5.805812 4.646443 3.782344 2.372958 9.946180 22 C 6.768107 5.872569 4.852817 1.345439 8.911523 23 C 8.472558 7.987903 6.802773 2.306274 7.752408 24 C 8.877754 8.033842 6.984947 1.335173 6.849699 25 C 10.294268 9.341458 8.345213 2.446761 5.375125 26 C 11.246519 10.471168 9.392481 3.715138 4.821083 27 C 12.566387 11.699543 10.663772 4.865875 3.498258 28 C 13.005165 11.913935 10.993342 5.077140 2.585101 29 C 12.202187 10.944030 10.123840 4.249254 3.502379 30 C 10.841500 9.625431 8.779167 2.866202 4.821976 31 C 14.404659 13.264996 12.373178 6.475728 1.156778 32 H 2.160558 2.104324 3.147758 9.002058 16.468746 33 H 2.156405 3.235686 2.130989 6.575458 13.951936 34 H 4.323262 4.173959 3.667220 5.902901 13.327460 35 H 6.973038 5.767064 6.182409 7.773088 14.401475 36 H 6.307420 4.799050 4.186915 2.534407 9.743491 37 H 9.185577 8.880836 7.645166 3.339032 7.672163 38 H 11.063664 10.501603 9.339032 4.059958 5.615926 39 H 13.332265 12.577281 11.493273 5.818339 3.485648 40 H 12.721595 11.312492 10.596367 4.891241 3.491949 41 H 10.299102 8.928256 8.189416 2.532191 5.632106 42 H 4.214902 2.536449 2.064152 4.727868 11.920129 43 H 3.967504 3.247628 2.075721 4.496590 11.727439 11 12 13 14 15 11 C 0.000000 12 C 2.114054 0.000000 13 C 3.504325 2.528146 0.000000 14 C 4.388227 3.305842 1.563488 0.000000 15 C 4.316003 3.886621 2.600626 1.575637 0.000000 16 C 4.429452 4.064484 3.608816 2.575411 1.397918 17 C 5.003148 5.119395 4.765167 3.840551 2.389955 18 C 5.503878 5.933646 5.185397 4.382237 2.806807 19 C 5.408555 5.817902 4.553870 3.899064 2.454467 20 C 4.810226 4.858495 3.273590 2.613954 1.399345 21 C 5.732295 4.663728 2.484443 1.482116 2.438357 22 C 6.882074 5.530205 3.551360 2.576585 3.629464 23 C 8.855598 7.171039 5.603376 4.736600 5.859444 24 C 9.053827 7.595533 5.640216 4.798895 5.777388 25 C 10.414478 9.014038 6.956625 6.175839 7.064364 26 C 11.484109 9.938585 8.041189 7.289975 8.268271 27 C 12.754077 11.262003 9.281472 8.559121 9.476224 28 C 13.049468 11.731950 9.567239 8.861437 9.639448 29 C 12.128982 10.971150 8.686092 7.980731 8.638373 30 C 10.790633 9.610752 7.350834 6.606277 7.299585 31 C 14.421028 13.135030 10.938046 10.257963 10.998545 32 H 1.078744 3.155652 4.491284 5.345956 5.071875 33 H 3.169938 1.076777 2.853533 3.416634 4.278967 34 H 4.493578 3.780714 3.822889 2.802006 2.178173 35 H 6.284141 6.883551 6.254050 5.464453 3.889685 36 H 6.008397 5.266075 2.877123 2.194215 2.673187 37 H 9.676529 7.884229 6.513697 5.680595 6.821861 38 H 11.427618 9.744978 8.059578 7.316211 8.393326 39 H 13.592479 12.015849 10.137416 9.429698 10.398360 40 H 12.541541 11.531866 9.158698 8.486581 9.016618 41 H 10.135094 9.120730 6.766602 6.029292 6.582231 42 H 3.781648 3.337083 1.085206 2.196378 2.872079 43 H 4.123913 2.750601 1.088883 2.160848 3.522434 16 17 18 19 20 16 C 0.000000 17 C 1.383822 0.000000 18 C 2.440352 1.395797 0.000000 19 C 2.827424 2.405666 1.392567 0.000000 20 C 2.388242 2.697886 2.354610 1.367401 0.000000 21 C 3.585088 4.693046 4.977495 4.250818 2.965225 22 C 4.553888 5.690175 6.070985 5.437192 4.235062 23 C 6.514802 7.671657 8.210991 7.726586 6.593767 24 C 6.630354 7.676143 7.977724 7.310151 6.222253 25 C 7.953533 8.911084 9.085539 8.344146 7.339172 26 C 9.077386 10.080265 10.348098 9.671996 8.650021 27 C 10.317347 11.259060 11.433809 10.706647 9.743729 28 C 10.561246 11.396966 11.400454 10.577383 9.705475 29 C 9.622070 10.385721 10.275222 9.385173 8.565563 30 C 8.284316 9.101148 9.060016 8.194654 7.306134 31 C 11.928392 12.718754 12.660200 11.812925 10.994264 32 H 5.086456 5.414746 5.788862 5.767145 5.386252 33 H 4.411066 5.598825 6.538587 6.457985 5.414290 34 H 1.079620 2.127832 3.402154 3.906046 3.391318 35 H 3.399145 2.136031 1.085933 2.177584 3.361456 36 H 3.977022 4.865656 4.839694 3.864568 2.644102 37 H 7.375385 8.539947 9.154315 8.739589 7.621973 38 H 9.110590 10.186870 10.594299 10.009875 8.937998 39 H 11.193202 12.164320 12.399523 11.712705 10.733508 40 H 10.038917 10.702533 10.453224 9.499483 8.779116 41 H 7.625901 8.366020 8.211843 7.277922 6.440775 42 H 4.077239 5.044644 5.173970 4.299372 3.055121 43 H 4.472854 5.718157 6.214400 5.582605 4.263499 21 22 23 24 25 21 C 0.000000 22 C 1.376695 0.000000 23 C 3.780023 2.418755 0.000000 24 C 3.519788 2.224007 1.413201 0.000000 25 C 4.809592 3.615303 2.560598 1.474617 0.000000 26 C 6.009750 4.722059 3.006897 2.503058 1.403882 27 C 7.219776 5.988366 4.391543 3.774882 2.422249 28 C 7.433000 6.347374 5.209933 4.264600 2.790028 29 C 6.511466 5.584794 4.978740 3.767011 2.423533 30 C 5.143219 4.202406 3.810615 2.491740 1.405250 31 C 8.815791 7.762050 6.611128 5.692925 4.218358 32 H 6.666014 7.866930 9.897038 10.052046 11.394701 33 H 4.669533 5.290413 6.619813 7.216651 8.652297 34 H 3.932474 4.697747 6.380794 6.725424 8.113677 35 H 6.017477 7.070084 9.157289 8.895627 9.945601 36 H 1.084039 2.077950 4.439257 3.845882 4.917034 37 H 4.823403 3.478431 1.078219 2.243136 2.941284 38 H 6.172466 4.819661 2.693835 2.736768 2.167868 39 H 8.139670 6.863172 5.033977 4.643361 3.401122 40 H 7.005093 6.233569 5.922979 4.633006 3.403540 41 H 4.549259 3.845601 4.102924 2.696212 2.155972 42 H 2.692212 3.873329 6.066327 5.857559 7.046874 43 H 2.744756 3.450774 5.169276 5.325679 6.631533 26 27 28 29 30 26 C 0.000000 27 C 1.386154 0.000000 28 C 2.409879 1.403272 0.000000 29 C 2.799863 2.437950 1.404195 0.000000 30 C 2.425440 2.797368 2.408015 1.384512 0.000000 31 C 3.714271 2.449025 1.428330 2.449604 3.712460 32 H 12.496393 13.751280 13.999625 13.035481 11.709577 33 H 9.460316 10.809201 11.394322 10.744949 9.388477 34 H 9.124215 10.418266 10.799605 9.970981 8.614125 35 H 11.208614 12.251652 12.164458 11.017997 9.853874 36 H 6.231116 7.317385 7.326301 6.255852 4.949975 37 H 2.866575 4.194489 5.245431 5.299487 4.319578 38 H 1.079912 2.124973 3.381108 3.879655 3.412533 39 H 2.142138 1.080252 2.161221 3.417464 3.877615 40 H 3.880551 3.417492 2.162039 1.080697 2.142484 41 H 3.404148 3.877239 3.387395 2.135433 1.079881 42 H 8.217248 9.371827 9.508218 8.526546 7.244757 43 H 7.597650 8.849176 9.236883 8.471215 7.157266 31 32 33 34 35 31 C 0.000000 32 H 15.358405 0.000000 33 H 12.806034 4.183217 0.000000 34 H 12.192897 5.216996 3.925512 0.000000 35 H 13.383693 6.429333 7.513860 4.259127 0.000000 36 H 8.648861 6.851208 5.438965 4.556896 5.831237 37 H 6.572305 10.732863 7.227932 7.135880 10.084496 38 H 4.571843 12.468635 9.163901 9.030256 11.483616 39 H 2.676470 14.608585 11.496113 11.226875 13.221313 40 H 2.676590 13.399495 11.390783 10.484485 11.137000 41 H 4.582154 11.007860 9.010505 8.066149 8.986892 42 H 10.830140 4.627732 3.826247 4.524596 6.207710 43 H 10.607008 5.150672 2.736709 4.514488 7.291756 36 37 38 39 40 36 H 0.000000 37 H 5.514533 0.000000 38 H 6.566067 2.194648 0.000000 39 H 8.304675 4.625996 2.442454 0.000000 40 H 6.595733 6.321517 4.960319 4.311711 0.000000 41 H 4.177742 4.818662 4.308812 4.957490 2.461617 42 H 2.656612 7.038657 8.365459 10.280773 8.886689 43 H 3.279621 5.998406 7.532297 9.642930 9.024739 41 42 43 41 H 0.000000 42 H 6.557445 0.000000 43 H 6.702421 1.773355 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): 0.3078295 0.0583200 0.0548839 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 2788.7899491120 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.20D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.37D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.014370 0.003436 -0.000388 Rot= 0.999999 -0.000431 -0.000072 -0.001124 Ang= -0.14 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 3.44D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2693 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2516 1714. Error on total polarization charges = 0.02090 SCF Done: E(RB3LYP) = -1755.12361477 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001247573 -0.000112085 -0.002525145 2 9 -0.000022160 0.002102251 0.002512527 3 9 0.004613134 0.002897134 -0.002036195 4 8 -0.000426612 0.002019578 0.000155319 5 1 -0.001580982 -0.000123397 -0.001274258 6 7 0.000213377 -0.003795862 0.000783296 7 7 -0.001029159 0.005459623 0.002223778 8 7 0.000749251 0.003979274 -0.001229839 9 7 -0.000958407 -0.002579390 0.001630452 10 7 0.000389043 -0.000392905 -0.001681224 11 6 -0.002385450 -0.005495291 0.008764739 12 6 0.002641869 0.001217763 -0.007619287 13 6 -0.001410745 -0.000542005 -0.004269463 14 6 0.001017930 0.004705191 0.000027634 15 6 0.000089621 0.000728233 0.001818046 16 6 -0.000151245 -0.000244682 0.000449284 17 6 -0.000172756 0.001546659 -0.003161654 18 6 0.001080028 -0.001834124 -0.001464792 19 6 -0.001636566 -0.004933610 -0.001701043 20 6 -0.001014861 -0.000890788 0.001818649 21 6 -0.000406281 -0.001992539 0.003196803 22 6 0.001612256 0.002367366 -0.003801248 23 6 -0.001338048 0.000339903 0.004073069 24 6 0.000029578 -0.000327262 0.001339654 25 6 0.000156807 -0.000874730 -0.000835902 26 6 -0.000510052 0.003102264 -0.000106884 27 6 0.000129603 0.002227675 -0.001802009 28 6 -0.000345584 0.000557297 0.001208360 29 6 0.000263837 -0.003520488 0.000335238 30 6 0.000373455 -0.001918134 -0.000295323 31 6 -0.000720262 0.000557702 0.003244269 32 1 -0.000111839 0.000079901 -0.000116451 33 1 -0.000186840 -0.001210579 -0.000614983 34 1 0.000859221 -0.001094714 -0.000711357 35 1 -0.000798804 0.000497328 -0.000329935 36 1 -0.000199521 -0.002242631 0.000237316 37 1 -0.000534482 -0.000270913 0.000897582 38 1 0.000395481 -0.001356598 -0.000338620 39 1 -0.000249566 -0.000240310 0.001525894 40 1 -0.000248493 0.000956305 0.000797629 41 1 0.000401410 0.000111140 -0.001580130 42 1 -0.000278388 0.001044373 -0.000390106 43 1 0.000453630 -0.000503924 0.000846312 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764739 RMS 0.002072284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007409440 RMS 0.001976813 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= 1.41D-03 DEPred=-1.48D-03 R=-9.52D-01 Trust test=-9.52D-01 RLast= 4.23D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00796 0.01002 0.01076 0.01090 Eigenvalues --- 0.01363 0.01417 0.01473 0.01512 0.01608 Eigenvalues --- 0.01690 0.01697 0.01758 0.01773 0.01903 Eigenvalues --- 0.01975 0.02048 0.02055 0.02097 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02177 Eigenvalues --- 0.02188 0.02191 0.02212 0.02215 0.02264 Eigenvalues --- 0.02284 0.02318 0.02413 0.02441 0.02481 Eigenvalues --- 0.02519 0.03181 0.04329 0.05441 0.06589 Eigenvalues --- 0.06744 0.07409 0.09426 0.12579 0.12926 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16078 Eigenvalues --- 0.16116 0.17147 0.19897 0.22002 0.22057 Eigenvalues --- 0.22136 0.22973 0.23492 0.23562 0.23701 Eigenvalues --- 0.23778 0.24075 0.24588 0.24968 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25559 0.26470 0.26966 0.27263 0.29699 Eigenvalues --- 0.33495 0.34563 0.34645 0.35090 0.35172 Eigenvalues --- 0.35261 0.35511 0.35540 0.35566 0.35702 Eigenvalues --- 0.35719 0.35954 0.36014 0.36054 0.36135 Eigenvalues --- 0.38618 0.40995 0.41326 0.41412 0.42224 Eigenvalues --- 0.42616 0.42763 0.43954 0.45153 0.45231 Eigenvalues --- 0.45937 0.46390 0.46494 0.46595 0.47468 Eigenvalues --- 0.47953 0.48512 0.50082 0.50468 0.51941 Eigenvalues --- 0.52733 0.53429 0.53968 0.54251 0.55097 Eigenvalues --- 0.58992 0.62417 1.30750 RFO step: Lambda=-5.19910304D-04 EMin= 2.29669187D-03 Quartic linear search produced a step of -0.66454. Iteration 1 RMS(Cart)= 0.06734916 RMS(Int)= 0.00228046 Iteration 2 RMS(Cart)= 0.00337589 RMS(Int)= 0.00004494 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00004459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36742 0.00134 0.00934 -0.00313 0.00622 3.37363 R2 3.17154 0.00489 0.02298 -0.00588 0.01709 3.18863 R3 2.59202 -0.00279 -0.01402 0.00510 -0.00891 2.58311 R4 2.63028 0.00267 -0.01675 0.01063 -0.00612 2.62416 R5 1.82274 0.00169 0.00137 0.00020 0.00157 1.82431 R6 2.68159 -0.00153 0.00542 -0.00498 0.00044 2.68203 R7 2.57922 -0.00085 -0.00086 -0.00067 -0.00152 2.57770 R8 2.50780 -0.00665 -0.00735 -0.00202 -0.00937 2.49842 R9 2.57780 -0.00415 -0.00050 -0.00410 -0.00460 2.57320 R10 2.49542 0.00021 -0.00083 0.00058 -0.00024 2.49518 R11 2.54432 0.00433 0.00653 0.00092 0.00744 2.55176 R12 2.74685 -0.00212 -0.00596 0.00090 -0.00506 2.74179 R13 2.54251 0.00217 -0.00465 0.00454 -0.00010 2.54241 R14 2.52311 0.00150 0.00859 -0.00313 0.00547 2.52858 R15 2.18599 -0.00176 -0.00096 -0.00015 -0.00111 2.18489 R16 2.03853 0.00011 0.00103 -0.00059 0.00044 2.03897 R17 2.03481 0.00070 0.00174 0.00001 0.00176 2.03657 R18 2.95456 -0.00102 -0.00500 0.00163 -0.00337 2.95119 R19 2.05074 0.00087 0.00153 -0.00073 0.00079 2.05153 R20 2.05769 0.00107 0.00255 0.00009 0.00265 2.06034 R21 2.97752 -0.00042 0.00061 -0.00205 -0.00144 2.97609 R22 2.80079 0.00317 -0.00001 0.00298 0.00297 2.80376 R23 2.64168 0.00232 0.00179 0.00247 0.00432 2.64600 R24 2.64438 -0.00009 -0.00174 -0.00049 -0.00224 2.64213 R25 2.61505 0.00110 0.00277 -0.00060 0.00224 2.61729 R26 2.04019 0.00117 0.00223 0.00009 0.00232 2.04251 R27 2.63767 -0.00432 0.00151 -0.00587 -0.00435 2.63333 R28 2.63157 -0.00139 -0.01724 0.00779 -0.00950 2.62207 R29 2.05212 0.00094 0.00080 0.00085 0.00165 2.05377 R30 2.58401 0.00091 -0.00659 0.00447 -0.00219 2.58183 R31 2.60158 0.00236 0.00688 -0.00085 0.00603 2.60760 R32 2.04854 -0.00220 -0.00129 -0.00059 -0.00188 2.04666 R33 2.67056 -0.00113 -0.01332 0.00577 -0.00756 2.66300 R34 2.03754 0.00081 0.00117 0.00049 0.00165 2.03919 R35 2.78662 0.00018 0.00073 -0.00012 0.00061 2.78723 R36 2.65295 -0.00048 -0.00076 -0.00009 -0.00086 2.65210 R37 2.65554 -0.00191 -0.00141 -0.00147 -0.00289 2.65265 R38 2.61945 0.00155 0.00040 0.00152 0.00192 2.62137 R39 2.04074 0.00143 0.00342 0.00012 0.00354 2.04428 R40 2.65180 -0.00135 -0.00050 -0.00131 -0.00181 2.64999 R41 2.04138 0.00133 0.00280 0.00034 0.00314 2.04452 R42 2.65354 -0.00078 -0.00119 -0.00025 -0.00144 2.65210 R43 2.69915 0.00156 0.00127 0.00128 0.00255 2.70171 R44 2.61635 0.00200 0.00170 0.00128 0.00298 2.61933 R45 2.04222 0.00110 0.00254 0.00014 0.00268 2.04490 R46 2.04068 0.00130 0.00212 0.00071 0.00283 2.04351 A1 1.54710 0.00219 -0.00024 0.00513 0.00480 1.55190 A2 1.92325 -0.00031 -0.00326 0.00200 -0.00126 1.92199 A3 1.80630 -0.00440 -0.00410 -0.01019 -0.01429 1.79201 A4 1.80456 -0.00575 -0.00501 -0.01063 -0.01564 1.78893 A5 1.90686 0.00160 -0.00088 0.00468 0.00380 1.91066 A6 2.12399 -0.00283 -0.00596 -0.00194 -0.00788 2.11611 A7 2.25233 0.00123 0.00677 -0.00273 0.00406 2.25639 A8 1.95700 0.00366 0.00537 0.00496 0.01028 1.96728 A9 1.98721 0.00677 0.00718 0.01292 0.02011 2.00732 A10 2.16209 -0.00334 -0.00366 -0.00628 -0.00995 2.15214 A11 2.13385 -0.00343 -0.00351 -0.00666 -0.01018 2.12368 A12 1.91984 0.00178 0.00280 0.00322 0.00600 1.92584 A13 2.22077 -0.00201 -0.00363 -0.00414 -0.00776 2.21302 A14 2.14251 0.00023 0.00087 0.00092 0.00180 2.14431 A15 1.96262 0.00141 0.00657 -0.00071 0.00587 1.96849 A16 1.88338 -0.00074 -0.00426 0.00048 -0.00379 1.87959 A17 1.89556 -0.00003 0.00546 -0.00347 0.00200 1.89757 A18 1.93284 -0.00084 -0.00516 0.00144 -0.00372 1.92912 A19 1.88092 -0.00017 -0.00100 -0.00018 -0.00114 1.87978 A20 1.90780 0.00038 -0.00160 0.00245 0.00084 1.90864 A21 1.82657 0.00359 0.00108 -0.00202 -0.00089 1.82568 A22 1.97085 -0.00339 -0.01249 -0.00424 -0.01669 1.95416 A23 1.96257 -0.00377 -0.01061 -0.00209 -0.01266 1.94991 A24 1.95268 -0.00354 -0.00867 0.00557 -0.00309 1.94959 A25 1.90753 -0.00004 0.01518 -0.00060 0.01450 1.92203 A26 1.84535 0.00682 0.01529 0.00347 0.01868 1.86404 A27 2.09265 -0.00638 -0.00029 -0.00371 -0.00396 2.08868 A28 2.14412 0.00741 -0.00689 0.00860 0.00174 2.14586 A29 2.04640 -0.00104 0.00646 -0.00488 0.00174 2.04814 A30 2.06723 0.00165 0.00876 -0.00151 0.00745 2.07468 A31 2.13916 -0.00088 -0.00215 0.00261 0.00043 2.13958 A32 2.07637 -0.00077 -0.00724 -0.00098 -0.00827 2.06811 A33 2.05106 0.00136 0.00621 -0.00040 0.00571 2.05677 A34 2.08881 -0.00108 0.00002 -0.00223 -0.00230 2.08651 A35 2.14309 -0.00030 -0.00657 0.00244 -0.00403 2.13906 A36 2.08137 -0.00146 -0.02027 0.00751 -0.01275 2.06862 A37 2.06395 0.00084 0.01141 -0.00439 0.00703 2.07098 A38 2.13738 0.00062 0.00837 -0.00316 0.00521 2.14259 A39 2.04386 0.00461 0.04578 -0.01616 0.02949 2.07335 A40 2.03803 0.00390 0.01549 -0.00448 0.01089 2.04892 A41 2.06304 -0.00042 0.01891 -0.00858 0.01022 2.07326 A42 2.18212 -0.00349 -0.03512 0.01304 -0.02226 2.15986 A43 2.24477 -0.00154 -0.00309 0.00133 -0.00176 2.24301 A44 2.03644 0.00130 0.00426 -0.00265 0.00161 2.03805 A45 2.00197 0.00023 -0.00117 0.00133 0.00016 2.00213 A46 1.96930 -0.00393 -0.00446 -0.00574 -0.01023 1.95907 A47 2.19500 0.00121 -0.00088 0.00290 0.00204 2.19705 A48 2.11736 0.00273 0.00566 0.00268 0.00836 2.12572 A49 1.96040 -0.00146 -0.00397 -0.00120 -0.00522 1.95518 A50 2.09052 0.00139 0.00265 0.00230 0.00499 2.09551 A51 2.23225 0.00007 0.00122 -0.00102 0.00024 2.23249 A52 1.99088 -0.00045 0.00323 -0.00290 0.00027 1.99115 A53 2.11225 -0.00083 -0.00756 0.00272 -0.00484 2.10742 A54 2.18004 0.00128 0.00431 0.00013 0.00445 2.18448 A55 2.10832 0.00305 0.00668 0.00262 0.00930 2.11762 A56 2.09087 -0.00153 -0.00146 -0.00225 -0.00371 2.08717 A57 2.08399 -0.00152 -0.00522 -0.00037 -0.00559 2.07840 A58 2.10302 0.00092 0.00312 0.00025 0.00337 2.10639 A59 2.11219 -0.00065 -0.00309 0.00010 -0.00299 2.10920 A60 2.06796 -0.00027 -0.00005 -0.00035 -0.00039 2.06757 A61 2.08604 0.00098 0.00336 0.00021 0.00357 2.08961 A62 2.09555 0.00035 0.00143 0.00088 0.00231 2.09786 A63 2.10160 -0.00133 -0.00480 -0.00109 -0.00588 2.09571 A64 2.10386 -0.00228 -0.00745 -0.00073 -0.00818 2.09567 A65 2.08982 0.00086 0.00284 0.00044 0.00328 2.09310 A66 2.08951 0.00142 0.00462 0.00029 0.00491 2.09442 A67 2.08426 0.00159 0.00502 0.00070 0.00572 2.08998 A68 2.10097 -0.00145 -0.00492 -0.00113 -0.00605 2.09491 A69 2.09796 -0.00014 -0.00010 0.00043 0.00033 2.09829 A70 2.10521 0.00031 0.00117 -0.00006 0.00111 2.10632 A71 2.09053 -0.00115 -0.00534 -0.00049 -0.00583 2.08471 A72 2.08744 0.00085 0.00417 0.00055 0.00471 2.09215 A73 3.13702 0.00043 0.00482 -0.00291 0.00191 3.13893 A74 3.14153 0.00001 0.00029 -0.00090 -0.00061 3.14092 D1 -0.01128 0.00025 -0.00398 0.02273 0.01870 0.00743 D2 3.07130 0.00051 0.00278 0.01976 0.02252 3.09382 D3 0.00570 -0.00027 0.00309 -0.02385 -0.02082 -0.01513 D4 -3.14084 -0.00025 -0.00546 -0.00722 -0.01272 3.12963 D5 -2.87475 0.00200 0.02202 0.00496 0.02696 -2.84779 D6 -0.74677 -0.00191 0.00523 0.00803 0.01328 -0.73349 D7 1.33978 0.00182 0.00872 0.00801 0.01672 1.35650 D8 0.00103 0.00010 -0.00023 0.00472 0.00451 0.00554 D9 3.13406 0.00014 0.00130 0.00186 0.00315 3.13722 D10 -0.00105 -0.00007 -0.00075 -0.00213 -0.00286 -0.00391 D11 -3.13135 -0.00032 -0.00685 -0.00235 -0.00917 -3.14052 D12 -0.00012 0.00004 -0.00149 0.00360 0.00208 0.00196 D13 -3.13760 0.00012 0.00556 -0.00034 0.00524 -3.13236 D14 -0.00057 -0.00009 0.00108 -0.00520 -0.00414 -0.00472 D15 -3.13377 -0.00012 -0.00042 -0.00238 -0.00281 -3.13657 D16 0.00077 0.00002 0.00147 -0.00089 0.00057 0.00135 D17 3.13168 0.00024 0.00724 -0.00073 0.00652 3.13819 D18 3.13787 -0.00008 -0.00641 0.00343 -0.00296 3.13491 D19 -0.01442 0.00014 -0.00064 0.00360 0.00298 -0.01143 D20 1.78464 -0.00059 -0.00580 0.00092 -0.00487 1.77978 D21 -0.35218 0.00007 -0.00055 -0.00077 -0.00132 -0.35350 D22 -2.41848 0.00004 0.00076 -0.00204 -0.00131 -2.41979 D23 -1.35196 -0.00049 0.00287 -0.00390 -0.00100 -1.35296 D24 2.79440 0.00017 0.00813 -0.00559 0.00255 2.79695 D25 0.72810 0.00014 0.00943 -0.00686 0.00256 0.73066 D26 0.01389 -0.00012 0.00383 -0.01486 -0.01106 0.00283 D27 -3.07165 -0.00032 -0.00240 -0.01206 -0.01449 -3.08614 D28 -0.00963 -0.00011 -0.00151 -0.00356 -0.00509 -0.01471 D29 3.13721 0.00011 0.00035 0.00634 0.00664 -3.13933 D30 1.13148 0.00005 0.01089 -0.02620 -0.01530 1.11618 D31 -1.00837 0.00387 0.03009 -0.02289 0.00722 -1.00115 D32 -3.04608 -0.00239 0.00683 -0.03009 -0.02330 -3.06939 D33 -3.04306 -0.00052 0.00626 -0.02505 -0.01877 -3.06182 D34 1.10029 0.00330 0.02547 -0.02174 0.00375 1.10404 D35 -0.93743 -0.00297 0.00220 -0.02895 -0.02677 -0.96420 D36 -0.95711 -0.00066 0.00073 -0.02134 -0.02060 -0.97771 D37 -3.09696 0.00317 0.01994 -0.01804 0.00192 -3.09503 D38 1.14851 -0.00310 -0.00333 -0.02524 -0.02860 1.11991 D39 -0.10645 0.00114 0.08119 -0.00698 0.07419 -0.03226 D40 3.04216 0.00261 0.11090 -0.00899 0.10199 -3.13904 D41 1.94890 0.00100 0.06861 -0.00860 0.05991 2.00881 D42 -1.18567 0.00247 0.09832 -0.01061 0.08771 -1.09796 D43 -2.25937 0.00321 0.09168 -0.00417 0.08750 -2.17188 D44 0.88924 0.00468 0.12140 -0.00618 0.11530 1.00453 D45 0.09249 0.00161 0.02133 -0.00569 0.01565 0.10815 D46 -3.05507 0.00156 0.02373 -0.00526 0.01848 -3.03659 D47 -1.92794 -0.00057 0.01686 -0.00159 0.01522 -1.91272 D48 1.20768 -0.00062 0.01925 -0.00117 0.01805 1.22572 D49 2.25064 -0.00026 0.00962 -0.00987 -0.00022 2.25042 D50 -0.89692 -0.00031 0.01201 -0.00944 0.00260 -0.89432 D51 -3.13908 0.00048 0.01311 0.00301 0.01610 -3.12299 D52 -0.02920 0.00053 -0.00387 0.00771 0.00380 -0.02540 D53 -0.00412 -0.00087 -0.01535 0.00496 -0.01016 -0.01429 D54 3.10576 -0.00082 -0.03233 0.00966 -0.02246 3.08330 D55 0.04041 0.00305 0.01935 0.01134 0.03072 0.07113 D56 -3.10272 -0.00104 -0.01293 -0.00697 -0.01984 -3.12256 D57 -3.09433 0.00451 0.04850 0.00937 0.05793 -3.03640 D58 0.04572 0.00041 0.01623 -0.00893 0.00737 0.05309 D59 3.11183 0.00118 0.01523 0.01087 0.02616 3.13799 D60 -0.05219 0.00043 0.00251 0.00149 0.00408 -0.04810 D61 0.00078 0.00114 0.03144 0.00628 0.03780 0.03858 D62 3.11995 0.00039 0.01872 -0.00311 0.01572 3.13567 D63 -3.09501 -0.00050 -0.00486 -0.01362 -0.01839 -3.11340 D64 0.07915 -0.00044 0.00769 -0.01212 -0.00439 0.07477 D65 0.06948 0.00024 0.00798 -0.00407 0.00395 0.07343 D66 -3.03955 0.00030 0.02054 -0.00256 0.01795 -3.02159 D67 -0.02786 -0.00063 -0.00702 0.00038 -0.00666 -0.03452 D68 3.07973 -0.00069 -0.02008 -0.00120 -0.02126 3.05847 D69 3.11083 -0.00390 -0.03800 -0.01239 -0.05030 3.06053 D70 -0.02920 0.00025 -0.00518 0.00615 0.00092 -0.02828 D71 0.05281 0.00027 -0.00243 0.01138 0.00895 0.06176 D72 3.13073 0.00033 0.00458 0.00792 0.01250 -3.13995 D73 -3.08291 0.00031 -0.00479 0.01097 0.00617 -3.07674 D74 -0.00499 0.00038 0.00222 0.00751 0.00973 0.00473 D75 0.00085 0.00027 -0.00170 0.02143 0.01970 0.02055 D76 3.13696 0.00004 -0.00371 0.01109 0.00734 -3.13889 D77 -3.13531 0.00025 0.00769 0.00312 0.01080 -3.12451 D78 0.00080 0.00001 0.00568 -0.00722 -0.00156 -0.00076 D79 -3.00957 -0.00012 0.00275 -0.00916 -0.00641 -3.01598 D80 0.13035 -0.00015 0.00310 -0.00974 -0.00663 0.12372 D81 0.13786 0.00013 0.00484 0.00187 0.00671 0.14457 D82 -3.00540 0.00010 0.00519 0.00130 0.00648 -2.99892 D83 3.13897 0.00001 0.00287 -0.00126 0.00161 3.14057 D84 0.00353 0.00008 0.00542 -0.00147 0.00395 0.00748 D85 -0.00096 0.00004 0.00252 -0.00069 0.00183 0.00087 D86 -3.13640 0.00011 0.00507 -0.00090 0.00417 -3.13223 D87 -3.13941 -0.00005 -0.00302 0.00056 -0.00246 3.14131 D88 0.00530 -0.00005 -0.00384 0.00116 -0.00269 0.00261 D89 0.00053 -0.00007 -0.00266 -0.00001 -0.00267 -0.00214 D90 -3.13794 -0.00007 -0.00348 0.00059 -0.00289 -3.14083 D91 0.00020 0.00002 -0.00046 0.00076 0.00030 0.00050 D92 -3.13930 0.00002 0.00017 0.00043 0.00060 -3.13870 D93 3.13579 -0.00005 -0.00296 0.00097 -0.00199 3.13380 D94 -0.00371 -0.00004 -0.00233 0.00063 -0.00169 -0.00540 D95 0.00101 -0.00005 -0.00149 -0.00015 -0.00164 -0.00063 D96 -3.14123 -0.00000 -0.00054 0.00033 -0.00021 -3.14144 D97 3.14049 -0.00005 -0.00212 0.00019 -0.00193 3.13857 D98 -0.00174 -0.00001 -0.00117 0.00066 -0.00050 -0.00224 D99 -0.00143 0.00002 0.00135 -0.00054 0.00081 -0.00062 D100 3.13870 0.00005 0.00186 0.00000 0.00186 3.14056 D101 3.14080 -0.00003 0.00039 -0.00101 -0.00062 3.14019 D102 -0.00225 0.00001 0.00091 -0.00047 0.00043 -0.00182 D103 0.00065 0.00004 0.00075 0.00061 0.00137 0.00201 D104 3.13913 0.00004 0.00156 0.00001 0.00157 3.14070 D105 -3.13948 0.00001 0.00024 0.00007 0.00032 -3.13916 D106 -0.00100 0.00001 0.00105 -0.00053 0.00052 -0.00048 Item Value Threshold Converged? Maximum Force 0.007409 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.428161 0.001800 NO RMS Displacement 0.067641 0.001200 NO Predicted change in Energy=-8.055310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.113081 5.345715 7.709201 2 9 0 -0.387269 7.456646 1.402620 3 9 0 2.900805 10.218155 4.779584 4 8 0 2.665217 5.939020 5.003677 5 1 0 1.726141 5.743434 4.894862 6 7 0 5.315475 6.000372 1.708602 7 7 0 4.988071 8.087660 2.522921 8 7 0 4.776467 7.156333 3.493499 9 7 0 1.861932 7.728907 8.745130 10 7 0 -0.003175 9.119364 16.000275 11 6 0 5.303427 7.344731 1.477912 12 6 0 4.976511 5.921868 2.984107 13 6 0 4.387745 7.543980 4.836527 14 6 0 2.863222 7.340575 5.107408 15 6 0 1.977345 8.138404 4.078365 16 6 0 1.157526 7.441118 3.182677 17 6 0 0.402311 8.158630 2.269945 18 6 0 0.382512 9.551735 2.243488 19 6 0 1.217529 10.242809 3.109763 20 6 0 1.994469 9.533070 3.981116 21 6 0 2.512724 7.846210 6.457524 22 6 0 2.157124 7.125690 7.579344 23 6 0 1.684794 5.506772 9.333325 24 6 0 1.608268 6.857346 9.728218 25 6 0 1.261632 7.328033 11.082377 26 6 0 1.139531 6.433523 12.156881 27 6 0 0.814082 6.890971 13.425371 28 6 0 0.604004 8.261096 13.637768 29 6 0 0.723626 9.164660 12.570585 30 6 0 1.050693 8.697475 11.307253 31 6 0 0.268577 8.737250 14.943430 32 1 0 5.540747 7.783921 0.521365 33 1 0 4.869476 5.023342 3.569466 34 1 0 1.119641 6.361499 3.147758 35 1 0 -0.316752 10.050519 1.577609 36 1 0 2.537080 8.919849 6.597859 37 1 0 1.509254 4.628852 9.935726 38 1 0 1.304351 5.373474 12.017641 39 1 0 0.724626 6.194704 14.248627 40 1 0 0.560425 10.221677 12.735078 41 1 0 1.142576 9.391820 10.483348 42 1 0 4.662892 8.585383 4.972013 43 1 0 4.936284 6.929408 5.550755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.104981 0.000000 3 F 5.739673 5.462715 0.000000 4 O 2.824311 4.958676 4.291470 0.000000 5 H 2.868521 4.426889 4.627770 0.965381 0.000000 6 N 6.833088 5.893696 5.749022 4.229083 4.806411 7 N 6.533095 5.526983 3.740083 4.020752 4.664943 8 N 5.305102 5.579080 3.814036 2.867030 3.642058 9 N 2.610714 7.684106 4.795953 4.224622 4.334179 10 N 9.352051 14.697064 11.642351 11.754151 11.735315 11 C 7.280339 5.692295 4.993015 4.622465 5.199680 12 C 5.554970 5.798861 5.098076 3.069370 3.774616 13 C 4.273023 5.882186 3.060302 2.360283 3.213955 14 C 3.363259 4.929971 2.896437 1.419268 1.972052 15 C 4.582631 3.635356 2.381145 2.483275 2.542764 16 C 5.078702 2.356955 3.647063 2.800976 2.477303 17 C 6.358045 1.366921 4.096634 4.185773 3.804718 18 C 7.110520 2.385167 3.635615 5.087346 4.830970 19 C 6.777786 3.640388 2.371145 4.919889 4.867201 20 C 5.607729 4.078340 1.388647 3.796409 3.907463 21 C 2.824692 5.840700 2.931248 2.402977 2.735378 22 C 1.785249 6.688452 4.237341 2.881042 3.050053 23 C 1.687349 8.425647 6.664260 4.460260 4.444960 24 C 2.572216 8.582361 6.120022 4.927652 4.961454 25 C 4.004106 9.820036 7.124949 6.391401 6.404066 26 C 4.681130 10.910180 8.476440 7.330797 7.318282 27 C 6.062163 12.095858 9.496010 8.675129 8.655535 28 C 6.776773 12.301569 9.358034 9.175411 9.167127 29 C 6.336243 11.352306 8.157797 8.451783 8.463247 30 C 5.030799 10.085095 6.953117 7.067590 7.092344 31 C 8.199925 13.617034 10.603087 10.600598 10.585893 32 H 8.328189 6.002091 5.570208 5.635907 6.151609 33 H 4.983878 6.184623 5.685608 2.784633 3.486512 34 H 4.777604 2.552574 4.550736 2.451882 1.949927 35 H 8.101586 2.600726 4.542402 6.126541 5.807629 36 H 3.766867 6.138672 2.263630 3.382776 3.694243 37 H 2.415763 9.187334 7.730622 5.232390 5.167170 38 H 4.383773 10.948965 8.854889 7.167112 7.144841 39 H 6.738893 12.955643 10.516020 9.449887 9.418046 40 H 7.172530 11.703338 8.292603 9.085475 9.103985 41 H 5.000874 9.409833 6.025539 6.653350 6.699436 42 H 4.948654 6.286393 2.409964 3.315862 4.087436 43 H 3.890687 6.769433 3.943823 2.537302 3.484501 6 7 8 9 10 6 N 0.000000 7 N 2.264306 0.000000 8 N 2.193772 1.361678 0.000000 9 N 8.026675 6.972613 6.033405 0.000000 10 N 15.564962 14.408886 13.532106 7.618998 0.000000 11 C 1.364061 1.320393 2.091834 8.050089 15.563045 12 C 1.322109 2.214380 1.350334 6.793774 14.298317 13 C 3.609338 2.451275 1.450895 4.657371 12.099227 14 C 4.400178 3.428220 2.509811 3.792942 11.403284 15 C 4.618449 3.389167 3.023510 4.686117 12.125043 16 C 4.640817 3.940352 3.643411 5.614257 12.979004 17 C 5.395587 4.593281 4.651335 6.651554 13.769872 18 C 6.101836 4.840741 5.158227 6.912505 13.768982 19 C 6.062564 4.382470 4.726481 6.204218 12.996829 20 C 5.354750 3.630040 3.691362 5.095920 12.191059 21 C 5.815049 4.654755 3.792875 2.381266 9.950616 22 C 6.760705 5.874271 4.853454 1.345387 8.919288 23 C 8.459425 7.997138 6.810510 2.305479 7.768415 24 C 8.876487 8.053139 6.999900 1.338069 6.859458 25 C 10.298737 9.366305 8.365083 2.446178 5.384638 26 C 11.260224 10.505266 9.423584 3.720206 4.826095 27 C 12.583258 11.735317 10.696401 4.868756 3.501966 28 C 13.023587 11.949474 11.024342 5.079716 2.585871 29 C 12.209851 10.968180 10.141616 4.241608 3.506146 30 C 10.844207 9.645688 8.792681 2.856695 4.828362 31 C 14.426446 13.302805 12.406501 6.478770 1.156193 32 H 2.154374 2.098556 3.132343 9.009274 16.495913 33 H 2.148562 3.240273 2.136370 6.569087 13.965856 34 H 4.450461 4.281916 3.758147 5.809593 13.192942 35 H 6.938503 5.734770 6.163426 7.842824 14.456094 36 H 6.336218 4.827526 4.214485 2.546554 9.741567 37 H 9.168094 8.889049 7.652785 3.339497 7.696161 38 H 11.079639 10.539748 9.375242 4.070416 5.621627 39 H 13.355369 12.619525 11.533209 5.825438 3.485915 40 H 12.728436 11.333412 10.610283 4.881343 3.492027 41 H 10.291316 8.936278 8.189051 2.510808 5.641228 42 H 4.214024 2.520222 2.059389 4.776540 11.986654 43 H 3.971024 3.242222 2.075894 4.504982 11.763784 11 12 13 14 15 11 C 0.000000 12 C 2.097626 0.000000 13 C 3.486899 2.531669 0.000000 14 C 4.373540 3.314683 1.561705 0.000000 15 C 4.295939 3.886570 2.595800 1.574877 0.000000 16 C 4.483749 4.114875 3.630443 2.573731 1.400203 17 C 5.030973 5.141638 4.780044 3.844020 2.398234 18 C 5.447235 5.901633 5.176564 4.386933 2.812076 19 C 5.268430 5.728549 4.507290 3.888683 2.438039 20 C 4.690848 4.788254 3.227379 2.613484 1.398157 21 C 5.730274 4.673111 2.496934 1.483688 2.456095 22 C 6.868381 5.523977 3.560012 2.579771 3.648940 23 C 8.841951 7.163816 5.628264 4.754987 5.884358 24 C 9.053137 7.596263 5.667946 4.812516 5.805012 25 C 10.420275 9.019955 6.987837 6.185912 7.086969 26 C 11.498204 9.956102 8.085270 7.313612 8.298853 27 C 12.771135 11.282064 9.325543 8.578440 9.501357 28 C 13.068526 11.751225 9.606914 8.872343 9.658328 29 C 12.138126 10.977399 8.710226 7.975223 8.645392 30 C 10.794980 9.612013 7.371347 6.600342 7.309450 31 C 14.443302 13.157371 10.979113 10.267922 11.014905 32 H 1.078978 3.138584 4.472986 5.328929 5.047350 33 H 3.154640 1.077706 2.862014 3.429269 4.281006 34 H 4.610769 3.885293 3.864027 2.799802 2.181531 35 H 6.238400 6.858763 6.247845 5.469507 3.895234 36 H 6.028891 5.291305 2.901770 2.195887 2.696629 37 H 9.659521 7.875199 6.541064 5.700818 6.844321 38 H 11.443965 9.766792 8.110907 7.351931 8.433851 39 H 13.615400 12.043353 10.189535 9.457722 10.429837 40 H 12.549767 11.535666 9.176358 8.472601 9.015895 41 H 10.129222 9.109239 6.769951 6.005745 6.579643 42 H 3.762744 3.338328 1.085625 2.192416 2.865407 43 H 4.110393 2.757614 1.090282 2.159444 3.519221 16 17 18 19 20 16 C 0.000000 17 C 1.385010 0.000000 18 C 2.436683 1.393497 0.000000 19 C 2.803282 2.390330 1.387540 0.000000 20 C 2.390447 2.711486 2.370254 1.366244 0.000000 21 C 3.567251 4.699709 5.020430 4.316101 3.040836 22 C 4.519886 5.686479 6.124238 5.529596 4.332341 23 C 6.469171 7.653002 8.265800 7.834610 6.704708 24 C 6.586961 7.666388 8.048813 7.444326 6.351207 25 C 7.901195 8.893103 9.156618 8.488843 7.471757 26 C 9.030609 10.063348 10.419773 9.816674 8.785286 27 C 10.263206 11.234769 11.502192 10.854003 9.877650 28 C 10.501793 11.370073 11.469281 10.730447 9.838813 29 C 9.554668 10.354638 10.339977 9.534858 8.690786 30 C 8.221835 9.076546 9.128420 8.343545 7.433789 31 C 11.865306 12.687391 12.726542 11.966741 11.125842 32 H 5.139331 5.440723 5.718239 5.606795 5.254092 33 H 4.446776 5.610200 6.511329 6.386774 5.364025 34 H 1.080848 2.124806 3.396862 3.882731 3.393917 35 H 3.399811 2.139071 1.086808 2.176807 3.374365 36 H 3.969040 4.885441 4.899182 3.957051 2.741863 37 H 7.323675 8.511689 9.201893 8.842816 7.729435 38 H 9.074871 10.177835 10.669663 10.152254 9.075474 39 H 11.144334 12.142887 12.470367 11.861889 10.871015 40 H 9.966764 10.667716 10.514463 9.647742 8.897332 41 H 7.556802 8.338389 8.276386 7.422908 6.559322 42 H 4.098616 5.063184 5.167236 4.252712 3.000078 43 H 4.488725 5.729887 6.208981 5.546730 4.230496 21 22 23 24 25 21 C 0.000000 22 C 1.379884 0.000000 23 C 3.798509 2.433195 0.000000 24 C 3.534591 2.234035 1.409201 0.000000 25 C 4.819025 3.621338 2.560320 1.474940 0.000000 26 C 6.030258 4.740088 3.021365 2.509530 1.403430 27 C 7.235244 6.002907 4.406698 3.781640 2.425066 28 C 7.441185 6.356558 5.223278 4.273598 2.798768 29 C 6.504514 5.578961 4.978337 3.766343 2.424338 30 C 5.136346 4.194282 3.805136 2.488034 1.403722 31 C 8.822740 7.771325 6.626834 5.703266 4.228449 32 H 6.664142 7.854759 9.884555 10.054307 11.404106 33 H 4.675868 5.277863 6.602876 7.206197 8.647079 34 H 3.885820 4.615118 6.269864 6.617180 7.994531 35 H 6.056276 7.120078 9.208852 8.962950 10.012184 36 H 1.083045 2.080068 4.456260 3.862093 4.926616 37 H 4.843163 3.493776 1.079095 2.240323 2.943077 38 H 6.203989 4.847263 2.714416 2.745122 2.167220 39 H 8.162478 6.884629 5.055231 4.653387 3.405576 40 H 6.990135 6.222232 5.921694 4.632268 3.405332 41 H 4.524762 3.820719 4.087805 2.685265 2.152261 42 H 2.715942 3.899711 6.112933 5.910865 7.105353 43 H 2.745250 3.446364 5.186898 5.341543 6.652880 26 27 28 29 30 26 C 0.000000 27 C 1.387172 0.000000 28 C 2.412434 1.402315 0.000000 29 C 2.793428 2.430741 1.403430 0.000000 30 C 2.419760 2.793898 2.412728 1.386089 0.000000 31 C 3.718948 2.451698 1.429681 2.453597 3.719552 32 H 12.513174 13.771424 14.022808 13.049705 11.718812 33 H 9.468093 10.820034 11.403859 10.740518 9.378470 34 H 9.009432 10.295778 10.673081 9.838913 8.487573 35 H 11.274946 12.313854 12.226907 11.077574 9.917994 36 H 6.248014 7.328028 7.330147 6.246760 4.943398 37 H 2.885665 4.216405 5.264768 5.304079 4.317992 38 H 1.081784 2.127174 3.384325 3.875059 3.408515 39 H 2.145829 1.081915 2.158165 3.411226 3.875805 40 H 3.875537 3.410931 2.158849 1.082117 2.145283 41 H 3.398859 3.875262 3.393959 2.140953 1.081377 42 H 8.286549 9.441591 9.574708 8.578559 7.293545 43 H 7.635583 8.888397 9.270481 8.486510 7.166669 31 32 33 34 35 31 C 0.000000 32 H 15.385076 0.000000 33 H 12.819065 4.166813 0.000000 34 H 12.062602 5.335485 4.003718 0.000000 35 H 13.442933 6.368941 7.492460 4.258810 0.000000 36 H 8.650318 6.872854 5.458388 4.522995 5.884359 37 H 6.595098 10.716230 7.209436 7.016436 10.128518 38 H 4.576905 12.486860 9.176293 8.926652 11.554089 39 H 2.674934 14.634150 11.515048 11.109147 13.285573 40 H 2.676848 13.413465 11.384158 10.350381 11.193205 41 H 4.591804 11.007741 8.987500 7.936892 9.048519 42 H 10.897808 4.606652 3.833791 4.563791 6.202052 43 H 10.643219 5.137153 2.750101 4.545731 7.288457 36 37 38 39 40 36 H 0.000000 37 H 5.532670 0.000000 38 H 6.593211 2.220544 0.000000 39 H 8.321397 4.654959 2.446998 0.000000 40 H 6.577794 6.325847 4.957138 4.305149 0.000000 41 H 4.155048 4.808348 4.304339 4.957172 2.469382 42 H 2.697094 7.087878 8.440203 10.357647 8.931566 43 H 3.288535 6.022047 7.578422 9.691792 9.033364 41 42 43 41 H 0.000000 42 H 6.589217 0.000000 43 H 6.692247 1.775370 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): 0.3052696 0.0580047 0.0547111 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 2786.2941737230 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.52D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.030682 -0.006394 0.003923 Rot= 0.999999 -0.000071 -0.000155 -0.001334 Ang= -0.15 deg. B after Tr= 0.013410 -0.008800 0.004061 Rot= 1.000000 0.000355 -0.000068 -0.000096 Ang= 0.04 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 4.22D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3351 1787. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2984 1323. Error on total polarization charges = 0.02075 SCF Done: E(RB3LYP) = -1755.12554227 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 -0.001096202 -0.000453046 -0.001071076 2 9 0.000266824 0.000517015 0.000395838 3 9 0.000879385 -0.000571257 0.001398189 4 8 -0.000154905 -0.000143267 0.000603660 5 1 -0.000070692 -0.000030581 -0.000115119 6 7 -0.000606174 0.001232500 0.000837281 7 7 -0.000386341 -0.001252486 -0.000582573 8 7 -0.000445582 0.000426783 0.001873846 9 7 -0.000598732 -0.000359434 0.000892847 10 7 0.000134066 -0.000060893 -0.000462411 11 6 0.000862676 0.000568199 -0.001670291 12 6 0.000357392 -0.000379212 -0.000010278 13 6 -0.000085100 -0.000377531 -0.000578635 14 6 0.000094221 0.000773722 -0.001138977 15 6 0.000391353 0.000121795 0.001127409 16 6 -0.000347384 -0.000000781 0.000270997 17 6 -0.000179425 0.000240188 -0.000232675 18 6 -0.000065784 -0.000299348 -0.000144322 19 6 -0.000276277 -0.001210079 -0.000054245 20 6 -0.000038382 -0.000626225 -0.001162230 21 6 0.000044433 0.000232126 0.000411247 22 6 0.001089554 0.000495216 -0.000280904 23 6 0.001247214 -0.000049033 0.000741464 24 6 -0.000767584 0.000684171 -0.000783137 25 6 0.000063608 -0.000367067 -0.000191030 26 6 -0.000109210 0.000666985 0.000025015 27 6 0.000057112 0.000305082 -0.000579289 28 6 -0.000044751 0.000290232 0.000236956 29 6 0.000119743 -0.000739068 -0.000104658 30 6 -0.000001522 -0.000023621 0.000164581 31 6 -0.000219514 0.000008416 0.000718577 32 1 0.000089452 0.000138418 -0.000329943 33 1 -0.000125704 -0.000187430 0.000048028 34 1 0.000105644 -0.000140605 -0.000505712 35 1 -0.000062646 0.000191090 -0.000067528 36 1 -0.000091058 0.000416586 -0.000240326 37 1 -0.000030760 -0.000047044 0.000212957 38 1 0.000119483 -0.000353120 -0.000072520 39 1 -0.000040515 -0.000093729 0.000271514 40 1 -0.000053269 0.000227534 0.000144010 41 1 0.000089772 -0.000003684 -0.000252856 42 1 -0.000131147 0.000318520 -0.000056478 43 1 0.000016727 -0.000086039 0.000312797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873846 RMS 0.000539772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824034 RMS 0.000477837 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= -5.22D-04 DEPred=-8.06D-04 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.2426D-01 6.1227D-01 Trust test= 6.48D-01 RLast= 2.04D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00804 0.00985 0.01070 0.01089 Eigenvalues --- 0.01360 0.01425 0.01509 0.01580 0.01622 Eigenvalues --- 0.01690 0.01705 0.01756 0.01774 0.01935 Eigenvalues --- 0.01989 0.02051 0.02055 0.02115 0.02121 Eigenvalues --- 0.02134 0.02156 0.02157 0.02174 0.02187 Eigenvalues --- 0.02191 0.02196 0.02210 0.02219 0.02270 Eigenvalues --- 0.02288 0.02333 0.02431 0.02447 0.02480 Eigenvalues --- 0.02525 0.03148 0.04360 0.05439 0.06383 Eigenvalues --- 0.06837 0.07505 0.09488 0.12241 0.12879 Eigenvalues --- 0.15989 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16020 0.16050 Eigenvalues --- 0.16223 0.17135 0.19734 0.22002 0.22064 Eigenvalues --- 0.22151 0.22976 0.23490 0.23623 0.23701 Eigenvalues --- 0.23792 0.24083 0.24789 0.24971 0.24978 Eigenvalues --- 0.24990 0.24997 0.24999 0.25000 0.25145 Eigenvalues --- 0.25774 0.26524 0.26948 0.27466 0.33226 Eigenvalues --- 0.33939 0.34594 0.34848 0.35113 0.35168 Eigenvalues --- 0.35266 0.35515 0.35542 0.35570 0.35699 Eigenvalues --- 0.35732 0.36003 0.36036 0.36131 0.36645 Eigenvalues --- 0.38637 0.40902 0.41017 0.41435 0.42189 Eigenvalues --- 0.42439 0.43269 0.44199 0.45159 0.45231 Eigenvalues --- 0.45560 0.46307 0.46424 0.46775 0.47528 Eigenvalues --- 0.47938 0.48566 0.49980 0.50834 0.51988 Eigenvalues --- 0.52763 0.53464 0.54149 0.54267 0.55008 Eigenvalues --- 0.59187 0.62687 1.30755 RFO step: Lambda=-2.11925284D-04 EMin= 2.41387176D-03 Quartic linear search produced a step of -0.17386. Iteration 1 RMS(Cart)= 0.03226526 RMS(Int)= 0.00024509 Iteration 2 RMS(Cart)= 0.00051361 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37363 0.00038 0.00136 -0.00106 0.00029 3.37393 R2 3.18863 0.00060 0.00304 -0.00309 -0.00006 3.18857 R3 2.58311 -0.00067 -0.00212 0.00244 0.00032 2.58343 R4 2.62416 0.00110 -0.00332 0.00742 0.00411 2.62827 R5 1.82431 0.00009 0.00008 0.00008 0.00017 1.82447 R6 2.68203 0.00017 0.00134 -0.00228 -0.00094 2.68109 R7 2.57770 -0.00030 0.00004 -0.00064 -0.00060 2.57710 R8 2.49842 0.00041 -0.00029 0.00018 -0.00011 2.49831 R9 2.57320 0.00094 0.00067 -0.00041 0.00026 2.57346 R10 2.49518 0.00002 -0.00017 0.00035 0.00017 2.49535 R11 2.55176 0.00002 0.00042 -0.00011 0.00030 2.55206 R12 2.74179 -0.00037 -0.00068 0.00019 -0.00049 2.74131 R13 2.54241 0.00032 -0.00120 0.00267 0.00148 2.54389 R14 2.52858 -0.00077 0.00130 -0.00305 -0.00175 2.52684 R15 2.18489 -0.00047 -0.00006 -0.00024 -0.00030 2.18459 R16 2.03897 0.00037 0.00019 0.00039 0.00058 2.03955 R17 2.03657 0.00020 0.00015 0.00025 0.00040 2.03697 R18 2.95119 -0.00036 -0.00072 0.00017 -0.00055 2.95064 R19 2.05153 0.00027 0.00026 0.00009 0.00035 2.05188 R20 2.06034 0.00026 0.00021 0.00037 0.00058 2.06091 R21 2.97609 -0.00196 0.00041 -0.00635 -0.00594 2.97014 R22 2.80376 0.00009 -0.00052 0.00145 0.00093 2.80469 R23 2.64600 0.00039 -0.00028 0.00155 0.00128 2.64728 R24 2.64213 -0.00204 -0.00006 -0.00331 -0.00338 2.63876 R25 2.61729 0.00029 0.00034 0.00008 0.00042 2.61771 R26 2.04251 0.00015 0.00018 0.00016 0.00034 2.04285 R27 2.63333 -0.00048 0.00115 -0.00327 -0.00212 2.63121 R28 2.62207 -0.00029 -0.00286 0.00429 0.00142 2.62350 R29 2.05377 0.00017 -0.00008 0.00064 0.00056 2.05433 R30 2.58183 -0.00034 -0.00134 0.00187 0.00052 2.58234 R31 2.60760 -0.00038 0.00075 -0.00148 -0.00073 2.60687 R32 2.04666 0.00038 -0.00001 0.00063 0.00062 2.04727 R33 2.66300 0.00014 -0.00217 0.00376 0.00159 2.66459 R34 2.03919 0.00016 0.00002 0.00043 0.00045 2.03964 R35 2.78723 -0.00016 0.00008 -0.00044 -0.00035 2.78688 R36 2.65210 -0.00024 -0.00005 -0.00036 -0.00041 2.65169 R37 2.65265 -0.00011 0.00013 -0.00068 -0.00055 2.65210 R38 2.62137 0.00005 -0.00023 0.00068 0.00045 2.62182 R39 2.04428 0.00037 0.00028 0.00051 0.00079 2.04507 R40 2.64999 -0.00011 0.00018 -0.00069 -0.00051 2.64948 R41 2.04452 0.00027 0.00019 0.00046 0.00064 2.04516 R42 2.65210 -0.00014 -0.00006 -0.00023 -0.00029 2.65181 R43 2.70171 0.00024 -0.00011 0.00085 0.00074 2.70245 R44 2.61933 0.00015 -0.00007 0.00064 0.00056 2.61989 R45 2.04490 0.00025 0.00020 0.00036 0.00056 2.04546 R46 2.04351 0.00020 0.00006 0.00052 0.00059 2.04409 A1 1.55190 -0.00026 -0.00090 0.00171 0.00071 1.55261 A2 1.92199 0.00004 -0.00063 0.00128 0.00065 1.92264 A3 1.79201 0.00133 0.00141 -0.00021 0.00120 1.79321 A4 1.78893 0.00136 0.00141 0.00004 0.00144 1.79036 A5 1.91066 -0.00085 -0.00089 -0.00017 -0.00106 1.90960 A6 2.11611 0.00013 -0.00019 -0.00006 -0.00025 2.11586 A7 2.25639 0.00072 0.00106 0.00023 0.00130 2.25768 A8 1.96728 0.00006 -0.00038 0.00161 0.00116 1.96844 A9 2.00732 -0.00153 -0.00162 0.00014 -0.00148 2.00584 A10 2.15214 0.00075 0.00077 -0.00002 0.00075 2.15289 A11 2.12368 0.00078 0.00085 -0.00007 0.00077 2.12445 A12 1.92584 -0.00031 -0.00031 0.00023 -0.00008 1.92576 A13 2.21302 0.00012 0.00040 -0.00116 -0.00076 2.21226 A14 2.14431 0.00019 -0.00009 0.00094 0.00085 2.14517 A15 1.96849 0.00014 0.00070 -0.00047 0.00023 1.96872 A16 1.87959 -0.00020 -0.00045 -0.00256 -0.00302 1.87657 A17 1.89757 0.00028 0.00108 0.00227 0.00335 1.90091 A18 1.92912 -0.00027 -0.00070 -0.00244 -0.00315 1.92597 A19 1.87978 -0.00001 -0.00006 0.00174 0.00167 1.88146 A20 1.90864 0.00008 -0.00057 0.00163 0.00107 1.90971 A21 1.82568 0.00042 0.00044 0.00338 0.00383 1.82951 A22 1.95416 0.00044 -0.00037 0.00285 0.00249 1.95665 A23 1.94991 -0.00010 -0.00057 0.00117 0.00060 1.95050 A24 1.94959 -0.00061 -0.00173 -0.00075 -0.00249 1.94710 A25 1.92203 0.00014 0.00145 -0.00256 -0.00112 1.92091 A26 1.86404 -0.00029 0.00075 -0.00402 -0.00327 1.86076 A27 2.08868 0.00243 0.00061 0.00542 0.00603 2.09471 A28 2.14586 -0.00282 -0.00211 -0.00389 -0.00600 2.13987 A29 2.04814 0.00039 0.00139 -0.00162 -0.00022 2.04792 A30 2.07468 -0.00051 0.00099 -0.00270 -0.00169 2.07300 A31 2.13958 0.00056 -0.00064 0.00327 0.00263 2.14221 A32 2.06811 -0.00006 -0.00046 -0.00066 -0.00113 2.06698 A33 2.05677 0.00021 0.00063 -0.00031 0.00031 2.05709 A34 2.08651 -0.00029 0.00041 -0.00201 -0.00161 2.08489 A35 2.13906 0.00008 -0.00102 0.00222 0.00121 2.14027 A36 2.06862 -0.00033 -0.00309 0.00396 0.00087 2.06949 A37 2.07098 0.00029 0.00176 -0.00179 -0.00002 2.07096 A38 2.14259 0.00004 0.00128 -0.00215 -0.00087 2.14172 A39 2.07335 0.00034 0.00685 -0.00994 -0.00311 2.07024 A40 2.04892 -0.00173 0.00216 -0.00788 -0.00572 2.04320 A41 2.07326 0.00171 0.00317 -0.00007 0.00310 2.07636 A42 2.15986 0.00003 -0.00532 0.00820 0.00287 2.16272 A43 2.24301 -0.00035 -0.00050 -0.00028 -0.00079 2.24222 A44 2.03805 -0.00009 0.00084 -0.00209 -0.00125 2.03679 A45 2.00213 0.00043 -0.00033 0.00238 0.00204 2.00417 A46 1.95907 0.00003 0.00061 -0.00186 -0.00132 1.95775 A47 2.19705 -0.00031 -0.00059 0.00065 0.00007 2.19712 A48 2.12572 0.00029 0.00003 0.00168 0.00172 2.12744 A49 1.95518 -0.00004 -0.00013 -0.00018 -0.00042 1.95476 A50 2.09551 0.00017 -0.00017 0.00143 0.00123 2.09674 A51 2.23249 -0.00013 0.00028 -0.00120 -0.00095 2.23155 A52 1.99115 0.00022 0.00080 -0.00089 -0.00014 1.99101 A53 2.10742 -0.00020 -0.00114 0.00127 0.00015 2.10756 A54 2.18448 -0.00002 0.00036 -0.00029 0.00008 2.18457 A55 2.11762 0.00031 0.00013 0.00146 0.00159 2.11921 A56 2.08717 -0.00011 0.00026 -0.00113 -0.00087 2.08629 A57 2.07840 -0.00020 -0.00039 -0.00033 -0.00072 2.07768 A58 2.10639 0.00011 0.00023 0.00016 0.00039 2.10677 A59 2.10920 -0.00009 -0.00029 -0.00003 -0.00032 2.10888 A60 2.06757 -0.00002 0.00006 -0.00012 -0.00007 2.06750 A61 2.08961 0.00022 0.00026 0.00045 0.00071 2.09032 A62 2.09786 0.00000 -0.00003 0.00043 0.00040 2.09826 A63 2.09571 -0.00022 -0.00023 -0.00088 -0.00111 2.09460 A64 2.09567 -0.00040 -0.00053 -0.00087 -0.00140 2.09427 A65 2.09310 0.00013 0.00017 0.00035 0.00052 2.09362 A66 2.09442 0.00026 0.00036 0.00052 0.00087 2.09529 A67 2.08998 0.00024 0.00032 0.00066 0.00098 2.09096 A68 2.09491 -0.00023 -0.00024 -0.00096 -0.00119 2.09372 A69 2.09829 -0.00001 -0.00008 0.00030 0.00021 2.09850 A70 2.10632 0.00002 0.00011 -0.00007 0.00004 2.10636 A71 2.08471 -0.00019 -0.00038 -0.00061 -0.00099 2.08372 A72 2.09215 0.00017 0.00027 0.00068 0.00095 2.09310 A73 3.13893 0.00022 0.00093 0.00761 0.00854 3.14747 A74 3.14092 0.00004 0.00018 0.00142 0.00161 3.14252 D1 0.00743 -0.00068 -0.00429 -0.02100 -0.02529 -0.01787 D2 3.09382 -0.00032 -0.00319 -0.01136 -0.01456 3.07926 D3 -0.01513 0.00072 0.00443 0.02203 0.02647 0.01134 D4 3.12963 0.00018 0.00078 0.00605 0.00682 3.13644 D5 -2.84779 0.00026 0.00107 0.00418 0.00525 -2.84253 D6 -0.73349 0.00003 -0.00094 0.00697 0.00603 -0.72746 D7 1.35650 -0.00011 -0.00063 0.00460 0.00397 1.36047 D8 0.00554 -0.00021 -0.00084 -0.00420 -0.00504 0.00050 D9 3.13722 -0.00000 -0.00021 0.00092 0.00071 3.13793 D10 -0.00391 0.00010 0.00030 0.00175 0.00205 -0.00186 D11 -3.14052 -0.00001 -0.00020 -0.00080 -0.00100 -3.14152 D12 0.00196 -0.00014 -0.00075 -0.00335 -0.00410 -0.00214 D13 -3.13236 -0.00010 0.00054 -0.00308 -0.00253 -3.13489 D14 -0.00472 0.00022 0.00100 0.00473 0.00573 0.00102 D15 -3.13657 0.00002 0.00038 -0.00029 0.00009 -3.13649 D16 0.00135 0.00003 0.00028 0.00100 0.00129 0.00264 D17 3.13819 0.00013 0.00076 0.00343 0.00419 -3.14080 D18 3.13491 -0.00003 -0.00116 0.00070 -0.00046 3.13445 D19 -0.01143 0.00007 -0.00069 0.00313 0.00244 -0.00899 D20 1.77978 -0.00033 -0.00067 -0.00951 -0.01018 1.76960 D21 -0.35350 0.00006 0.00009 -0.00435 -0.00427 -0.35776 D22 -2.41979 -0.00007 0.00043 -0.00610 -0.00567 -2.42546 D23 -1.35296 -0.00027 0.00093 -0.00918 -0.00825 -1.36121 D24 2.79695 0.00013 0.00168 -0.00402 -0.00234 2.79461 D25 0.73066 -0.00001 0.00202 -0.00577 -0.00375 0.72692 D26 0.00283 0.00044 0.00292 0.01399 0.01690 0.01973 D27 -3.08614 0.00012 0.00189 0.00483 0.00671 -3.07943 D28 -0.01471 0.00010 0.00049 0.00298 0.00346 -0.01125 D29 -3.13933 -0.00009 -0.00106 -0.00293 -0.00401 3.13984 D30 1.11618 0.00047 0.00551 0.03061 0.03611 1.15229 D31 -1.00115 0.00001 0.00662 0.02546 0.03208 -0.96907 D32 -3.06939 0.00066 0.00584 0.03262 0.03845 -3.03094 D33 -3.06182 0.00011 0.00490 0.02527 0.03018 -3.03165 D34 1.10404 -0.00035 0.00601 0.02012 0.02614 1.13018 D35 -0.96420 0.00031 0.00523 0.02728 0.03251 -0.93169 D36 -0.97771 0.00004 0.00377 0.02691 0.03068 -0.94703 D37 -3.09503 -0.00042 0.00488 0.02176 0.02664 -3.06839 D38 1.11991 0.00023 0.00410 0.02892 0.03301 1.15292 D39 -0.03226 -0.00023 0.00834 -0.00708 0.00126 -0.03100 D40 -3.13904 -0.00014 0.01128 -0.00396 0.00733 -3.13171 D41 2.00881 0.00018 0.00753 -0.00145 0.00608 2.01489 D42 -1.09796 0.00028 0.01048 0.00167 0.01215 -1.08582 D43 -2.17188 -0.00018 0.00877 -0.00759 0.00118 -2.17069 D44 1.00453 -0.00009 0.01171 -0.00447 0.00725 1.01179 D45 0.10815 -0.00000 0.00286 -0.00689 -0.00403 0.10412 D46 -3.03659 0.00011 0.00299 -0.00164 0.00135 -3.03524 D47 -1.91272 -0.00054 0.00176 -0.01018 -0.00841 -1.92113 D48 1.22572 -0.00043 0.00190 -0.00493 -0.00303 1.22269 D49 2.25042 0.00029 0.00255 -0.00532 -0.00276 2.24766 D50 -0.89432 0.00040 0.00269 -0.00007 0.00262 -0.89170 D51 -3.12299 0.00007 0.00063 0.00276 0.00342 -3.11957 D52 -0.02540 -0.00011 -0.00167 0.00024 -0.00142 -0.02682 D53 -0.01429 -0.00009 -0.00225 -0.00024 -0.00246 -0.01675 D54 3.08330 -0.00027 -0.00455 -0.00277 -0.00730 3.07600 D55 0.07113 -0.00033 -0.00028 -0.00856 -0.00882 0.06231 D56 -3.12256 0.00006 0.00007 -0.00290 -0.00281 -3.12537 D57 -3.03640 -0.00027 0.00262 -0.00564 -0.00302 -3.03943 D58 0.05309 0.00011 0.00296 0.00002 0.00299 0.05608 D59 3.13799 0.00002 -0.00056 0.00413 0.00358 3.14157 D60 -0.04810 0.00002 -0.00005 0.00138 0.00134 -0.04676 D61 0.03858 0.00017 0.00165 0.00645 0.00811 0.04669 D62 3.13567 0.00018 0.00216 0.00369 0.00587 3.14154 D63 -3.11340 0.00001 0.00193 -0.00454 -0.00261 -3.11600 D64 0.07477 0.00002 0.00277 -0.00484 -0.00206 0.07271 D65 0.07343 -0.00001 0.00140 -0.00178 -0.00038 0.07305 D66 -3.02159 -0.00000 0.00225 -0.00208 0.00016 -3.02143 D67 -0.03452 0.00002 -0.00068 0.00140 0.00072 -0.03380 D68 3.05847 0.00002 -0.00156 0.00174 0.00018 3.05865 D69 3.06053 0.00021 -0.00120 0.00493 0.00376 3.06429 D70 -0.02828 -0.00008 -0.00152 -0.00059 -0.00211 -0.03039 D71 0.06176 -0.00021 -0.00219 -0.00082 -0.00301 0.05875 D72 -3.13995 0.00018 -0.00098 0.00958 0.00861 -3.13135 D73 -3.07674 -0.00031 -0.00233 -0.00597 -0.00830 -3.08505 D74 0.00473 0.00007 -0.00111 0.00442 0.00331 0.00805 D75 0.02055 -0.00064 -0.00387 -0.01954 -0.02340 -0.00285 D76 -3.13889 -0.00043 -0.00225 -0.01330 -0.01555 3.12875 D77 -3.12451 -0.00004 0.00013 -0.00200 -0.00187 -3.12638 D78 -0.00076 0.00016 0.00176 0.00423 0.00598 0.00522 D79 -3.01598 0.00009 0.00183 0.00055 0.00239 -3.01359 D80 0.12372 0.00008 0.00197 -0.00013 0.00184 0.12556 D81 0.14457 -0.00013 0.00010 -0.00605 -0.00595 0.13862 D82 -2.99892 -0.00014 0.00023 -0.00673 -0.00650 -3.00542 D83 3.14057 0.00002 0.00047 -0.00001 0.00046 3.14103 D84 0.00748 0.00003 0.00073 -0.00005 0.00068 0.00816 D85 0.00087 0.00003 0.00034 0.00067 0.00101 0.00187 D86 -3.13223 0.00004 0.00060 0.00063 0.00123 -3.13100 D87 3.14131 -0.00001 -0.00036 -0.00006 -0.00043 3.14088 D88 0.00261 -0.00002 -0.00054 0.00015 -0.00039 0.00222 D89 -0.00214 -0.00002 -0.00023 -0.00073 -0.00096 -0.00309 D90 -3.14083 -0.00003 -0.00041 -0.00051 -0.00092 3.14143 D91 0.00050 -0.00002 -0.00017 -0.00016 -0.00034 0.00016 D92 -3.13870 -0.00001 -0.00006 -0.00010 -0.00016 -3.13885 D93 3.13380 -0.00002 -0.00043 -0.00012 -0.00055 3.13324 D94 -0.00540 -0.00001 -0.00031 -0.00006 -0.00037 -0.00577 D95 -0.00063 -0.00001 -0.00010 -0.00029 -0.00039 -0.00103 D96 -3.14144 -0.00001 -0.00010 -0.00011 -0.00021 3.14154 D97 3.13857 -0.00002 -0.00022 -0.00035 -0.00057 3.13800 D98 -0.00224 -0.00001 -0.00022 -0.00017 -0.00039 -0.00263 D99 -0.00062 0.00002 0.00021 0.00023 0.00044 -0.00018 D100 3.14056 0.00001 0.00016 0.00028 0.00044 3.14100 D101 3.14019 0.00001 0.00021 0.00005 0.00026 3.14044 D102 -0.00182 0.00001 0.00016 0.00010 0.00026 -0.00156 D103 0.00201 0.00000 -0.00004 0.00028 0.00024 0.00226 D104 3.14070 0.00000 0.00014 0.00007 0.00020 3.14090 D105 -3.13916 0.00001 0.00001 0.00023 0.00024 -3.13892 D106 -0.00048 0.00001 0.00018 0.00001 0.00020 -0.00028 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.190450 0.001800 NO RMS Displacement 0.032225 0.001200 NO Predicted change in Energy=-1.266186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093692 5.331066 7.718248 2 9 0 -0.393618 7.464361 1.414759 3 9 0 2.941478 10.170145 4.791248 4 8 0 2.662733 5.910095 5.014937 5 1 0 1.723111 5.718171 4.903551 6 7 0 5.295329 6.065409 1.658540 7 7 0 4.971552 8.125001 2.538658 8 7 0 4.769988 7.164656 3.482929 9 7 0 1.855806 7.718239 8.747144 10 7 0 -0.013325 9.158978 15.989884 11 6 0 5.283269 7.415895 1.469230 12 6 0 4.966923 5.946734 2.933641 13 6 0 4.391581 7.511595 4.839687 14 6 0 2.867457 7.310597 5.112924 15 6 0 1.986210 8.110490 4.086320 16 6 0 1.155896 7.423794 3.191059 17 6 0 0.410265 8.153334 2.279644 18 6 0 0.410757 9.545445 2.252498 19 6 0 1.256850 10.226129 3.117460 20 6 0 2.023966 9.502793 3.986765 21 6 0 2.519890 7.824353 6.461271 22 6 0 2.157128 7.110321 7.584469 23 6 0 1.691770 5.498757 9.348396 24 6 0 1.603680 6.852132 9.734184 25 6 0 1.256313 7.329218 11.085711 26 6 0 1.137940 6.442287 12.166611 27 6 0 0.811041 6.907355 13.432215 28 6 0 0.595931 8.277708 13.636150 29 6 0 0.712757 9.173558 12.562376 30 6 0 1.041251 8.699138 11.301786 31 6 0 0.258716 8.761478 14.938979 32 1 0 5.512622 7.884703 0.524522 33 1 0 4.863114 5.029518 3.490277 34 1 0 1.104864 6.344706 3.151249 35 1 0 -0.282499 10.054160 1.587368 36 1 0 2.548802 8.899043 6.595048 37 1 0 1.520820 4.623986 9.957091 38 1 0 1.307112 5.381551 12.034756 39 1 0 0.724296 6.216584 14.260819 40 1 0 0.546041 10.231333 12.720284 41 1 0 1.131197 9.387848 10.472548 42 1 0 4.670793 8.548269 5.001954 43 1 0 4.941500 6.875067 5.533808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.104339 0.000000 3 F 5.718633 5.463041 0.000000 4 O 2.822583 4.971751 4.275016 0.000000 5 H 2.865257 4.438625 4.617045 0.965469 0.000000 6 N 6.892735 5.863498 5.674798 4.268498 4.838533 7 N 6.551054 5.521290 3.657592 4.045789 4.683793 8 N 5.335029 5.570456 3.753414 2.891624 3.659773 9 N 2.610328 7.673867 4.779084 4.224912 4.334868 10 N 9.354807 14.678237 11.625953 11.754404 11.737170 11 C 7.319163 5.677355 4.909754 4.659043 5.229871 12 C 5.614888 5.774565 5.038882 3.105225 3.801986 13 C 4.280317 5.884768 3.028702 2.363139 3.215770 14 C 3.362286 4.933020 2.878537 1.418773 1.972101 15 C 4.574675 3.635699 2.377318 2.482286 2.541707 16 C 5.074881 2.357516 3.645731 2.808625 2.482642 17 C 6.354332 1.367091 4.096672 4.193752 3.812934 18 C 7.104061 2.383220 3.638688 5.090995 4.837187 19 C 6.769727 3.640137 2.375431 4.919865 4.871262 20 C 5.597512 4.076166 1.390820 3.791126 3.905685 21 C 2.824556 5.838271 2.910233 2.403470 2.738129 22 C 1.785405 6.685580 4.216612 2.880742 3.051848 23 C 1.687319 8.435344 6.644640 4.459914 4.450367 24 C 2.572499 8.577695 6.101765 4.927507 4.963381 25 C 4.004201 9.811618 7.108510 6.391105 6.405659 26 C 4.683611 10.908375 8.458467 7.331758 7.322487 27 C 6.064594 12.090521 9.478970 8.676051 8.659338 28 C 6.778463 12.288334 9.344261 9.176197 9.169518 29 C 6.335401 11.332025 8.145601 8.450825 8.462749 30 C 5.029244 10.066620 6.939872 7.066289 7.091439 31 C 8.202062 13.601933 10.590467 10.601712 10.588483 32 H 8.364200 5.987728 5.480783 5.673162 6.183053 33 H 5.063236 6.153817 5.640147 2.818098 3.511581 34 H 4.781498 2.552347 4.549366 2.467625 1.960953 35 H 8.095777 2.597923 4.546683 6.131549 5.815526 36 H 3.768178 6.127932 2.241337 3.382830 3.696062 37 H 2.416726 9.203491 7.711296 5.232870 5.174595 38 H 4.387881 10.955132 8.835734 7.169026 7.151256 39 H 6.742746 12.954842 10.498539 9.451868 9.423614 40 H 7.171346 11.677071 8.283205 9.084374 9.102496 41 H 4.997004 9.384477 6.013840 6.650255 6.695567 42 H 4.936608 6.300086 2.380212 3.315483 4.087537 43 H 3.907138 6.765894 3.925433 2.528473 3.477594 6 7 8 9 10 6 N 0.000000 7 N 2.263042 0.000000 8 N 2.193791 1.361815 0.000000 9 N 8.050495 6.958349 6.042422 0.000000 10 N 15.592928 14.382406 13.538144 7.617524 0.000000 11 C 1.363744 1.320483 2.093219 8.050276 15.554474 12 C 1.322050 2.213793 1.350494 6.827451 14.338300 13 C 3.609420 2.450994 1.450638 4.662732 12.101403 14 C 4.402024 3.423056 2.509543 3.794360 11.402793 15 C 4.585492 3.362697 3.001350 4.679118 12.115788 16 C 4.618304 3.934025 3.635107 5.607731 12.968727 17 C 5.348742 4.568723 4.629532 6.641344 13.753597 18 C 6.026813 4.785436 5.117129 6.899802 13.749363 19 C 5.979075 4.306827 4.674219 6.192060 12.978886 20 C 5.285646 3.561403 3.641617 5.086661 12.179641 21 C 5.819206 4.635507 3.790601 2.382747 9.949516 22 C 6.786515 5.866070 4.863396 1.346169 8.919577 23 C 8.511205 8.001666 6.830399 2.305322 7.772640 24 C 8.914215 8.046015 7.014369 1.337145 6.860760 25 C 10.333557 9.353523 8.377069 2.445327 5.386179 26 C 11.306878 10.498838 9.440335 3.719697 4.829414 27 C 12.626841 11.724423 10.711104 4.868157 3.505861 28 C 13.055334 11.929950 11.034017 5.079633 2.586096 29 C 12.229235 10.941286 10.145599 4.240344 3.503601 30 C 10.863972 9.621295 8.797309 2.855146 4.827199 31 C 14.457050 13.280959 12.415413 6.479033 1.156034 32 H 2.154773 2.099344 3.134031 9.000640 16.472319 33 H 2.148288 3.240270 2.137180 6.626293 14.038243 34 H 4.457149 4.300697 3.770340 5.810727 13.190945 35 H 6.857650 5.677294 6.121276 7.828874 14.432820 36 H 6.319969 4.787814 4.198459 2.550697 9.741407 37 H 9.229873 8.899315 7.676384 3.339249 7.701581 38 H 11.137298 10.541846 9.397059 4.070574 5.626326 39 H 13.406514 12.613100 11.551163 5.825452 3.491623 40 H 12.738635 11.299880 10.610135 4.880263 3.486133 41 H 10.298802 8.904478 8.187683 2.507922 5.639443 42 H 4.211063 2.517427 2.057100 4.758103 11.960290 43 H 3.974725 3.245637 2.078312 4.534090 11.793900 11 12 13 14 15 11 C 0.000000 12 C 2.098335 0.000000 13 C 3.487728 2.532354 0.000000 14 C 4.373070 3.319209 1.561413 0.000000 15 C 4.266406 3.859424 2.590762 1.571732 0.000000 16 C 4.472133 4.095351 3.632540 2.576009 1.400880 17 C 4.994673 5.104892 4.776665 3.843888 2.397815 18 C 5.374929 5.845795 5.164984 4.383145 2.811415 19 C 5.179394 5.666714 4.490134 3.882816 2.438562 20 C 4.616945 4.734514 3.209042 2.604888 1.396369 21 C 5.720452 4.685893 2.496112 1.484179 2.450935 22 C 6.874758 5.556895 3.561970 2.579383 3.642334 23 C 8.868796 7.216397 5.627517 4.754390 5.881945 24 C 9.064584 7.640584 5.671277 4.812834 5.798979 25 C 10.425958 9.062898 6.991136 6.186301 7.080580 26 C 11.513715 10.007718 8.087856 7.314349 8.294189 27 C 12.781723 11.331998 9.328285 8.579164 9.496015 28 C 13.067051 11.793333 9.611017 8.873586 9.651948 29 C 12.125876 11.010125 8.714115 7.975443 8.636858 30 C 10.785202 9.644297 7.375208 6.600386 7.300849 31 C 14.439213 13.199171 10.983554 10.269466 11.008552 32 H 1.079285 3.139645 4.473991 5.327282 5.017267 33 H 3.155307 1.077917 2.864254 3.437869 4.257256 34 H 4.629871 3.888603 3.874914 2.808531 2.183832 35 H 6.160533 6.799988 6.236125 5.466161 3.894825 36 H 5.995920 5.288605 2.898645 2.195768 2.689246 37 H 9.695080 7.934364 6.539677 5.700637 6.843847 38 H 11.470777 9.825678 8.112956 7.353071 8.431247 39 H 13.632584 12.098663 10.192338 9.459069 10.425916 40 H 12.528138 11.562022 9.180902 8.472993 9.006520 41 H 10.108810 9.131767 6.773445 6.004594 6.568607 42 H 3.759992 3.336704 1.085810 2.190015 2.870021 43 H 4.114620 2.761035 1.090588 2.160667 3.515000 16 17 18 19 20 16 C 0.000000 17 C 1.385233 0.000000 18 C 2.436705 1.392376 0.000000 19 C 2.805118 2.390631 1.388294 0.000000 20 C 2.389337 2.709120 2.368953 1.366518 0.000000 21 C 3.565840 4.695184 5.012422 4.306376 3.030889 22 C 4.516944 5.681600 6.116335 5.520230 4.322631 23 C 6.473463 7.658739 8.268521 7.833375 6.699981 24 C 6.583296 7.660779 8.040685 7.435401 6.343144 25 C 7.895857 8.884919 9.146162 8.478509 7.463830 26 C 9.029076 10.060284 10.413838 9.809115 8.778476 27 C 10.259966 11.229110 11.493729 10.844684 9.870360 28 C 10.494887 11.358705 11.455522 10.718023 9.831112 29 C 9.543565 10.337647 10.321002 9.518949 8.681519 30 C 8.211184 9.060634 9.110618 8.328348 7.424360 31 C 11.857822 12.674840 12.711590 11.953652 11.118302 32 H 5.128735 5.402468 5.636754 5.506105 5.174560 33 H 4.423297 5.572407 6.461360 6.336315 5.321415 34 H 1.081028 2.124453 3.396214 3.884544 3.393575 35 H 3.399946 2.138296 1.087103 2.177235 3.373558 36 H 3.962788 4.873616 4.883320 3.940040 2.728206 37 H 7.331527 8.522489 9.209438 8.845012 7.726623 38 H 9.077698 10.180832 10.669304 10.148430 9.070209 39 H 11.143752 12.140765 12.465127 11.854725 10.864829 40 H 9.952906 10.646290 10.491105 9.629098 8.887598 41 H 7.541764 8.316697 8.253065 7.403771 6.547949 42 H 4.110753 5.071395 5.167376 4.245178 2.991224 43 H 4.485574 5.723254 6.198834 5.535792 4.220224 21 22 23 24 25 21 C 0.000000 22 C 1.379497 0.000000 23 C 3.798640 2.434159 0.000000 24 C 3.535055 2.234779 1.410042 0.000000 25 C 4.819464 3.621888 2.560952 1.474754 0.000000 26 C 6.030821 4.741417 3.023130 2.510297 1.403212 27 C 7.235683 6.004104 4.408788 3.782427 2.425348 28 C 7.442180 6.357906 5.225732 4.274712 2.800086 29 C 6.504581 5.578773 4.979187 3.765824 2.424373 30 C 5.136362 4.193801 3.805437 2.486993 1.403433 31 C 8.823981 7.772972 6.629752 5.704771 4.230158 32 H 6.648690 7.855054 9.907190 10.058027 11.400151 33 H 4.704104 5.330526 6.677961 7.275452 8.717123 34 H 3.892030 4.620267 6.282095 6.621279 7.996742 35 H 6.048170 7.112187 9.213197 8.954400 10.000589 36 H 1.083371 2.081320 4.458405 3.864877 4.929597 37 H 4.843681 3.495151 1.079332 2.240800 2.943131 38 H 6.204986 4.849353 2.716290 2.746488 2.167181 39 H 8.163457 6.886611 5.057982 4.654853 3.406216 40 H 6.990342 6.221970 5.922803 4.631888 3.405670 41 H 4.523641 3.818464 4.086930 2.682961 2.151647 42 H 2.698155 3.880154 6.088157 5.888808 7.082150 43 H 2.761435 3.466019 5.196735 5.365140 6.679108 26 27 28 29 30 26 C 0.000000 27 C 1.387409 0.000000 28 C 2.412900 1.402044 0.000000 29 C 2.792356 2.429394 1.403277 0.000000 30 C 2.418812 2.793244 2.413539 1.386387 0.000000 31 C 3.719906 2.452177 1.430073 2.454425 3.720943 32 H 12.520250 13.772023 14.008680 13.023432 11.696405 33 H 9.547335 10.898976 11.475989 10.802847 9.438878 34 H 9.015951 10.300542 10.673737 9.834911 8.484023 35 H 11.268703 12.304414 12.210675 11.055171 9.897390 36 H 6.250480 7.330312 7.333272 6.249434 4.946317 37 H 2.887005 4.218299 5.266932 5.304628 4.317992 38 H 1.082204 2.127688 3.384962 3.874398 3.407978 39 H 2.146566 1.082254 2.157526 3.410064 3.875489 40 H 3.874760 3.409677 2.158228 1.082412 2.145924 41 H 3.397974 3.874916 3.395188 2.142054 1.081687 42 H 8.261266 9.415921 9.551285 8.556694 7.272153 43 H 7.658228 8.913280 9.300501 8.518574 7.197829 31 32 33 34 35 31 C 0.000000 32 H 15.367135 0.000000 33 H 12.891887 4.167691 0.000000 34 H 12.062642 5.357203 3.996135 0.000000 35 H 13.424957 6.278504 7.439450 4.257999 0.000000 36 H 8.653588 6.831135 5.474383 4.524306 5.867489 37 H 6.597798 10.748959 7.290752 7.032310 10.138590 38 H 4.577941 12.507501 9.261598 8.937856 11.554569 39 H 2.674537 14.642286 11.599289 11.116824 13.279947 40 H 2.676870 13.375732 11.440674 10.343335 11.165111 41 H 4.593753 10.973584 9.037386 7.928608 9.021582 42 H 10.874573 4.603954 3.834548 4.582210 6.201791 43 H 10.674467 5.141838 2.754671 4.547268 7.278131 36 37 38 39 40 36 H 0.000000 37 H 5.534997 0.000000 38 H 6.595830 2.221771 0.000000 39 H 8.323968 4.657563 2.447919 0.000000 40 H 6.580620 6.326750 4.956769 4.303862 0.000000 41 H 4.157347 4.807482 4.303703 4.957165 2.471071 42 H 2.676535 7.062273 8.414437 10.331416 8.911728 43 H 3.308733 6.027757 7.596163 9.714892 9.068077 41 42 43 41 H 0.000000 42 H 6.569705 0.000000 43 H 6.724852 1.776444 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): 0.3077324 0.0579244 0.0547716 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 2788.1846080515 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.60D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= -0.009411 0.000029 0.003337 Rot= 1.000000 0.000079 0.000112 0.000389 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= 38213283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1789 1284. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2388 1540. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02073 SCF Done: E(RB3LYP) = -1755.12562860 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 0.001049004 -0.000632108 -0.000342962 2 9 0.000441299 0.000317951 0.000352651 3 9 0.000006823 0.000040297 0.000258082 4 8 -0.000077992 -0.000386058 0.000133097 5 1 -0.000020394 0.000058872 -0.000298722 6 7 -0.000027222 0.000682352 0.000715097 7 7 0.000445810 -0.000712276 -0.000294811 8 7 -0.000300018 -0.000261742 0.001145714 9 7 0.000336943 0.000104054 0.000162171 10 7 0.000015878 -0.000289086 -0.000049686 11 6 -0.000113201 0.000524095 -0.001247508 12 6 0.000032443 -0.000415598 -0.000045234 13 6 -0.000133803 0.000042991 -0.000653845 14 6 0.000571605 0.000754307 -0.000319491 15 6 -0.000197863 -0.000579428 0.000019274 16 6 -0.000010918 0.000035949 0.000335754 17 6 -0.000397389 -0.000536372 -0.000108189 18 6 0.000156525 0.000883669 0.000060963 19 6 -0.000045924 -0.001320658 0.000070280 20 6 -0.000084901 0.000786551 -0.000490387 21 6 -0.000498289 0.000135150 0.000554508 22 6 -0.000863630 0.000423745 0.000152185 23 6 -0.000925964 0.000315525 0.000247663 24 6 0.000522586 -0.000187070 -0.000469746 25 6 0.000148234 -0.000239804 -0.000015425 26 6 -0.000103202 0.000160927 0.000144889 27 6 0.000092029 -0.000119074 -0.000384366 28 6 -0.000056263 -0.000079387 0.000269883 29 6 0.000042885 -0.000147204 -0.000188109 30 6 -0.000128837 0.000328948 0.000272276 31 6 0.000015027 0.000521385 -0.000118018 32 1 0.000055466 0.000065213 -0.000091554 33 1 -0.000027822 -0.000078995 0.000124956 34 1 0.000076397 -0.000137391 -0.000081831 35 1 0.000052132 0.000081848 0.000043337 36 1 0.000056252 -0.000026274 0.000018338 37 1 -0.000026365 0.000024886 0.000027097 38 1 0.000026801 -0.000106584 -0.000011578 39 1 0.000003279 -0.000056677 0.000019203 40 1 -0.000002486 0.000066813 0.000004625 41 1 0.000024777 -0.000027413 0.000010332 42 1 0.000011530 0.000010658 0.000038611 43 1 -0.000141240 -0.000026988 0.000030479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320658 RMS 0.000371720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926296 RMS 0.000214232 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= -8.63D-05 DEPred=-1.27D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 7.1352D-01 3.5290D-01 Trust test= 6.82D-01 RLast= 1.18D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00764 0.00993 0.01054 0.01088 Eigenvalues --- 0.01326 0.01403 0.01511 0.01608 0.01625 Eigenvalues --- 0.01690 0.01754 0.01767 0.01776 0.01973 Eigenvalues --- 0.02050 0.02055 0.02115 0.02121 0.02130 Eigenvalues --- 0.02134 0.02156 0.02157 0.02164 0.02189 Eigenvalues --- 0.02192 0.02197 0.02216 0.02263 0.02279 Eigenvalues --- 0.02305 0.02382 0.02446 0.02479 0.02494 Eigenvalues --- 0.02798 0.03239 0.04733 0.05438 0.06801 Eigenvalues --- 0.06848 0.07530 0.09470 0.12007 0.12866 Eigenvalues --- 0.15958 0.15992 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16036 Eigenvalues --- 0.16182 0.17146 0.20101 0.21979 0.22009 Eigenvalues --- 0.22082 0.22953 0.23462 0.23559 0.23701 Eigenvalues --- 0.23755 0.23907 0.24729 0.24885 0.24976 Eigenvalues --- 0.24987 0.24993 0.24999 0.25000 0.25130 Eigenvalues --- 0.25361 0.26465 0.26965 0.28536 0.31559 Eigenvalues --- 0.33643 0.34591 0.34752 0.35089 0.35167 Eigenvalues --- 0.35258 0.35486 0.35533 0.35548 0.35690 Eigenvalues --- 0.35718 0.36003 0.36026 0.36113 0.36183 Eigenvalues --- 0.38649 0.40974 0.41066 0.41438 0.42184 Eigenvalues --- 0.42350 0.43177 0.43970 0.45077 0.45219 Eigenvalues --- 0.45310 0.46047 0.46421 0.46634 0.47535 Eigenvalues --- 0.47994 0.48613 0.49871 0.50779 0.52200 Eigenvalues --- 0.52772 0.53407 0.54179 0.54285 0.54902 Eigenvalues --- 0.59219 0.62647 1.30687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.03341762D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61371 0.38629 Iteration 1 RMS(Cart)= 0.01423556 RMS(Int)= 0.00006636 Iteration 2 RMS(Cart)= 0.00012301 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37393 0.00042 -0.00011 0.00140 0.00129 3.37522 R2 3.18857 0.00032 0.00002 0.00090 0.00093 3.18950 R3 2.58343 -0.00064 -0.00012 -0.00078 -0.00091 2.58252 R4 2.62827 0.00017 -0.00159 0.00245 0.00086 2.62913 R5 1.82447 0.00004 -0.00006 0.00018 0.00011 1.82458 R6 2.68109 0.00035 0.00036 0.00009 0.00045 2.68154 R7 2.57710 -0.00003 0.00023 -0.00041 -0.00018 2.57692 R8 2.49831 0.00020 0.00004 0.00010 0.00015 2.49846 R9 2.57346 0.00060 -0.00010 0.00098 0.00088 2.57433 R10 2.49535 -0.00004 -0.00007 0.00005 -0.00002 2.49534 R11 2.55206 0.00000 -0.00012 0.00023 0.00011 2.55218 R12 2.74131 -0.00022 0.00019 -0.00075 -0.00057 2.74074 R13 2.54389 -0.00029 -0.00057 0.00047 -0.00011 2.54378 R14 2.52684 -0.00035 0.00067 -0.00138 -0.00071 2.52613 R15 2.18459 -0.00015 0.00012 -0.00027 -0.00015 2.18444 R16 2.03955 0.00012 -0.00022 0.00060 0.00037 2.03993 R17 2.03697 0.00014 -0.00015 0.00050 0.00035 2.03732 R18 2.95064 -0.00016 0.00021 -0.00081 -0.00060 2.95004 R19 2.05188 0.00002 -0.00013 0.00030 0.00017 2.05205 R20 2.06091 -0.00004 -0.00022 0.00032 0.00010 2.06101 R21 2.97014 -0.00052 0.00230 -0.00495 -0.00266 2.96748 R22 2.80469 0.00040 -0.00036 0.00130 0.00094 2.80563 R23 2.64728 -0.00022 -0.00049 0.00048 -0.00001 2.64727 R24 2.63876 0.00011 0.00131 -0.00198 -0.00067 2.63808 R25 2.61771 0.00006 -0.00016 0.00044 0.00027 2.61799 R26 2.04285 0.00014 -0.00013 0.00048 0.00035 2.04320 R27 2.63121 0.00035 0.00082 -0.00069 0.00013 2.63134 R28 2.62350 -0.00067 -0.00055 -0.00028 -0.00083 2.62267 R29 2.05433 -0.00002 -0.00022 0.00030 0.00009 2.05442 R30 2.58234 -0.00075 -0.00020 -0.00076 -0.00096 2.58138 R31 2.60687 -0.00030 0.00028 -0.00078 -0.00050 2.60638 R32 2.04727 -0.00002 -0.00024 0.00031 0.00007 2.04735 R33 2.66459 -0.00021 -0.00061 0.00045 -0.00016 2.66443 R34 2.03964 -0.00000 -0.00017 0.00028 0.00011 2.03975 R35 2.78688 -0.00005 0.00014 -0.00031 -0.00017 2.78671 R36 2.65169 -0.00011 0.00016 -0.00041 -0.00026 2.65143 R37 2.65210 0.00024 0.00021 0.00001 0.00022 2.65233 R38 2.62182 -0.00024 -0.00017 -0.00007 -0.00024 2.62158 R39 2.04507 0.00011 -0.00031 0.00072 0.00042 2.04549 R40 2.64948 0.00018 0.00020 -0.00006 0.00014 2.64962 R41 2.04516 0.00005 -0.00025 0.00051 0.00026 2.04543 R42 2.65181 -0.00002 0.00011 -0.00021 -0.00010 2.65171 R43 2.70245 -0.00008 -0.00029 0.00033 0.00004 2.70249 R44 2.61989 -0.00023 -0.00022 0.00005 -0.00017 2.61973 R45 2.04546 0.00007 -0.00022 0.00049 0.00028 2.04574 R46 2.04409 -0.00002 -0.00023 0.00033 0.00011 2.04420 A1 1.55261 -0.00042 -0.00027 -0.00053 -0.00078 1.55183 A2 1.92264 -0.00009 -0.00025 -0.00006 -0.00031 1.92233 A3 1.79321 0.00083 -0.00046 0.00308 0.00262 1.79583 A4 1.79036 0.00076 -0.00056 0.00317 0.00262 1.79298 A5 1.90960 -0.00041 0.00041 -0.00172 -0.00131 1.90829 A6 2.11586 0.00028 0.00010 0.00048 0.00058 2.11644 A7 2.25768 0.00013 -0.00050 0.00123 0.00073 2.25841 A8 1.96844 -0.00028 -0.00045 -0.00008 -0.00052 1.96792 A9 2.00584 -0.00093 0.00057 -0.00374 -0.00317 2.00267 A10 2.15289 0.00048 -0.00029 0.00190 0.00161 2.15450 A11 2.12445 0.00045 -0.00030 0.00183 0.00153 2.12598 A12 1.92576 -0.00026 0.00003 -0.00080 -0.00076 1.92500 A13 2.21226 0.00020 0.00029 0.00020 0.00049 2.21275 A14 2.14517 0.00006 -0.00033 0.00060 0.00027 2.14544 A15 1.96872 0.00013 -0.00009 0.00062 0.00054 1.96926 A16 1.87657 0.00009 0.00117 -0.00043 0.00074 1.87731 A17 1.90091 -0.00008 -0.00129 0.00112 -0.00017 1.90074 A18 1.92597 0.00001 0.00122 -0.00131 -0.00009 1.92588 A19 1.88146 -0.00018 -0.00065 -0.00058 -0.00123 1.88023 A20 1.90971 0.00004 -0.00041 0.00062 0.00021 1.90992 A21 1.82951 -0.00021 -0.00148 0.00170 0.00023 1.82973 A22 1.95665 -0.00007 -0.00096 0.00021 -0.00075 1.95590 A23 1.95050 0.00006 -0.00023 0.00002 -0.00021 1.95029 A24 1.94710 0.00022 0.00096 -0.00074 0.00023 1.94733 A25 1.92091 0.00025 0.00043 0.00118 0.00161 1.92252 A26 1.86076 -0.00024 0.00127 -0.00228 -0.00102 1.85975 A27 2.09471 0.00013 -0.00233 0.00399 0.00167 2.09638 A28 2.13987 -0.00025 0.00232 -0.00444 -0.00212 2.13775 A29 2.04792 0.00012 0.00009 0.00035 0.00044 2.04836 A30 2.07300 -0.00018 0.00065 -0.00127 -0.00062 2.07238 A31 2.14221 0.00009 -0.00101 0.00164 0.00063 2.14284 A32 2.06698 0.00009 0.00044 -0.00058 -0.00015 2.06683 A33 2.05709 -0.00001 -0.00012 0.00017 0.00005 2.05714 A34 2.08489 0.00000 0.00062 -0.00102 -0.00040 2.08449 A35 2.14027 0.00001 -0.00047 0.00089 0.00043 2.14070 A36 2.06949 -0.00028 -0.00034 -0.00056 -0.00089 2.06860 A37 2.07096 0.00025 0.00001 0.00097 0.00098 2.07194 A38 2.14172 0.00004 0.00034 -0.00044 -0.00011 2.14162 A39 2.07024 0.00054 0.00120 -0.00001 0.00120 2.07144 A40 2.04320 0.00002 0.00221 -0.00315 -0.00094 2.04226 A41 2.07636 0.00020 -0.00120 0.00283 0.00163 2.07799 A42 2.16272 -0.00021 -0.00111 0.00058 -0.00053 2.16220 A43 2.24222 -0.00032 0.00030 -0.00152 -0.00121 2.24101 A44 2.03679 0.00016 0.00048 -0.00015 0.00033 2.03713 A45 2.00417 0.00015 -0.00079 0.00167 0.00088 2.00505 A46 1.95775 0.00036 0.00051 0.00012 0.00065 1.95839 A47 2.19712 -0.00030 -0.00003 -0.00094 -0.00097 2.19615 A48 2.12744 -0.00007 -0.00066 0.00078 0.00012 2.12756 A49 1.95476 0.00005 0.00016 -0.00012 0.00006 1.95483 A50 2.09674 0.00002 -0.00047 0.00089 0.00042 2.09716 A51 2.23155 -0.00006 0.00037 -0.00075 -0.00038 2.23117 A52 1.99101 0.00031 0.00005 0.00067 0.00074 1.99175 A53 2.10756 -0.00015 -0.00006 -0.00039 -0.00045 2.10712 A54 2.18457 -0.00016 -0.00003 -0.00028 -0.00032 2.18425 A55 2.11921 -0.00006 -0.00061 0.00087 0.00026 2.11947 A56 2.08629 0.00006 0.00034 -0.00036 -0.00002 2.08627 A57 2.07768 -0.00001 0.00028 -0.00051 -0.00023 2.07744 A58 2.10677 -0.00002 -0.00015 0.00018 0.00004 2.10681 A59 2.10888 0.00001 0.00012 -0.00019 -0.00007 2.10881 A60 2.06750 0.00001 0.00003 0.00000 0.00003 2.06753 A61 2.09032 0.00007 -0.00027 0.00066 0.00039 2.09071 A62 2.09826 -0.00007 -0.00016 0.00003 -0.00013 2.09813 A63 2.09460 -0.00001 0.00043 -0.00069 -0.00026 2.09434 A64 2.09427 -0.00005 0.00054 -0.00107 -0.00053 2.09374 A65 2.09362 0.00013 -0.00020 0.00067 0.00047 2.09409 A66 2.09529 -0.00008 -0.00034 0.00040 0.00006 2.09535 A67 2.09096 -0.00001 -0.00038 0.00065 0.00027 2.09123 A68 2.09372 0.00001 0.00046 -0.00074 -0.00028 2.09344 A69 2.09850 -0.00000 -0.00008 0.00010 0.00001 2.09852 A70 2.10636 0.00001 -0.00002 0.00009 0.00007 2.10644 A71 2.08372 -0.00003 0.00038 -0.00077 -0.00039 2.08333 A72 2.09310 0.00001 -0.00037 0.00068 0.00031 2.09341 A73 3.14747 -0.00055 -0.00330 -0.01449 -0.01779 3.12968 A74 3.14252 -0.00006 -0.00062 -0.00105 -0.00167 3.14085 D1 -0.01787 0.00049 0.00977 0.00284 0.01261 -0.00525 D2 3.07926 0.00022 0.00562 0.00203 0.00766 3.08692 D3 0.01134 -0.00048 -0.01023 -0.00208 -0.01231 -0.00096 D4 3.13644 -0.00013 -0.00263 -0.00109 -0.00371 3.13274 D5 -2.84253 0.00021 -0.00203 0.01186 0.00983 -2.83270 D6 -0.72746 0.00031 -0.00233 0.01217 0.00984 -0.71762 D7 1.36047 -0.00000 -0.00154 0.00941 0.00787 1.36835 D8 0.00050 0.00015 0.00195 0.00054 0.00248 0.00298 D9 3.13793 -0.00004 -0.00027 -0.00079 -0.00107 3.13686 D10 -0.00186 -0.00006 -0.00079 -0.00002 -0.00081 -0.00267 D11 -3.14152 -0.00006 0.00039 -0.00200 -0.00162 3.14005 D12 -0.00214 0.00012 0.00158 0.00075 0.00234 0.00020 D13 -3.13489 0.00010 0.00098 0.00118 0.00216 -3.13273 D14 0.00102 -0.00017 -0.00222 -0.00081 -0.00302 -0.00200 D15 -3.13649 0.00002 -0.00003 0.00050 0.00047 -3.13602 D16 0.00264 -0.00004 -0.00050 -0.00048 -0.00098 0.00166 D17 -3.14080 -0.00004 -0.00162 0.00141 -0.00020 -3.14101 D18 3.13445 -0.00002 0.00018 -0.00096 -0.00079 3.13367 D19 -0.00899 -0.00002 -0.00094 0.00093 -0.00001 -0.00900 D20 1.76960 0.00013 0.00393 -0.00440 -0.00047 1.76913 D21 -0.35776 -0.00002 0.00165 -0.00286 -0.00121 -0.35898 D22 -2.42546 -0.00007 0.00219 -0.00397 -0.00178 -2.42724 D23 -1.36121 0.00011 0.00319 -0.00386 -0.00068 -1.36188 D24 2.79461 -0.00004 0.00090 -0.00232 -0.00142 2.79320 D25 0.72692 -0.00009 0.00145 -0.00343 -0.00199 0.72493 D26 0.01973 -0.00036 -0.00653 -0.00284 -0.00937 0.01036 D27 -3.07943 -0.00009 -0.00259 -0.00202 -0.00461 -3.08404 D28 -0.01125 -0.00001 -0.00134 0.00127 -0.00007 -0.01132 D29 3.13984 0.00009 0.00155 0.00114 0.00269 -3.14065 D30 1.15229 -0.00026 -0.01395 -0.00204 -0.01599 1.13630 D31 -0.96907 -0.00017 -0.01239 -0.00296 -0.01535 -0.98442 D32 -3.03094 -0.00018 -0.01485 -0.00042 -0.01527 -3.04621 D33 -3.03165 -0.00006 -0.01166 -0.00309 -0.01475 -3.04639 D34 1.13018 0.00003 -0.01010 -0.00401 -0.01411 1.11607 D35 -0.93169 0.00003 -0.01256 -0.00146 -0.01402 -0.94572 D36 -0.94703 -0.00011 -0.01185 -0.00344 -0.01529 -0.96232 D37 -3.06839 -0.00003 -0.01029 -0.00436 -0.01465 -3.08304 D38 1.15292 -0.00003 -0.01275 -0.00181 -0.01457 1.13836 D39 -0.03100 0.00001 -0.00049 0.00476 0.00427 -0.02673 D40 -3.13171 -0.00004 -0.00283 0.00751 0.00468 -3.12703 D41 2.01489 -0.00015 -0.00235 0.00656 0.00422 2.01910 D42 -1.08582 -0.00020 -0.00469 0.00931 0.00462 -1.08119 D43 -2.17069 0.00013 -0.00046 0.00613 0.00567 -2.16502 D44 1.01179 0.00009 -0.00280 0.00888 0.00608 1.01787 D45 0.10412 0.00010 0.00156 0.00124 0.00280 0.10692 D46 -3.03524 0.00006 -0.00052 0.00292 0.00240 -3.03284 D47 -1.92113 0.00016 0.00325 -0.00160 0.00165 -1.91949 D48 1.22269 0.00012 0.00117 0.00007 0.00124 1.22394 D49 2.24766 -0.00010 0.00107 0.00000 0.00107 2.24873 D50 -0.89170 -0.00014 -0.00101 0.00168 0.00067 -0.89103 D51 -3.11957 -0.00002 -0.00132 0.00145 0.00012 -3.11945 D52 -0.02682 -0.00009 0.00055 -0.00371 -0.00317 -0.02999 D53 -0.01675 0.00002 0.00095 -0.00128 -0.00033 -0.01708 D54 3.07600 -0.00005 0.00282 -0.00644 -0.00362 3.07238 D55 0.06231 -0.00012 0.00341 -0.00773 -0.00433 0.05798 D56 -3.12537 0.00003 0.00108 -0.00086 0.00021 -3.12515 D57 -3.03943 -0.00017 0.00117 -0.00514 -0.00397 -3.04339 D58 0.05608 -0.00001 -0.00116 0.00173 0.00058 0.05666 D59 3.14157 -0.00008 -0.00138 0.00004 -0.00134 3.14022 D60 -0.04676 0.00001 -0.00052 0.00107 0.00056 -0.04621 D61 0.04669 -0.00001 -0.00313 0.00491 0.00178 0.04847 D62 3.14154 0.00007 -0.00227 0.00595 0.00368 -3.13796 D63 -3.11600 0.00004 0.00101 -0.00010 0.00091 -3.11510 D64 0.07271 0.00006 0.00080 0.00052 0.00131 0.07402 D65 0.07305 -0.00004 0.00015 -0.00118 -0.00103 0.07201 D66 -3.02143 -0.00003 -0.00006 -0.00057 -0.00063 -3.02206 D67 -0.03380 0.00005 -0.00028 0.00151 0.00123 -0.03257 D68 3.05865 0.00004 -0.00007 0.00090 0.00084 3.05949 D69 3.06429 0.00014 -0.00145 0.00499 0.00354 3.06783 D70 -0.03039 -0.00002 0.00082 -0.00185 -0.00103 -0.03143 D71 0.05875 0.00018 0.00116 0.00270 0.00386 0.06261 D72 -3.13135 -0.00011 -0.00332 0.00180 -0.00153 -3.13288 D73 -3.08505 0.00022 0.00321 0.00105 0.00426 -3.08079 D74 0.00805 -0.00007 -0.00128 0.00014 -0.00114 0.00691 D75 -0.00285 0.00040 0.00904 0.00097 0.01001 0.00716 D76 3.12875 0.00030 0.00601 0.00110 0.00711 3.13586 D77 -3.12638 0.00001 0.00072 -0.00014 0.00059 -3.12579 D78 0.00522 -0.00009 -0.00231 -0.00001 -0.00232 0.00291 D79 -3.01359 -0.00009 -0.00092 -0.00286 -0.00379 -3.01738 D80 0.12556 -0.00006 -0.00071 -0.00228 -0.00299 0.12257 D81 0.13862 0.00002 0.00230 -0.00301 -0.00071 0.13791 D82 -3.00542 0.00004 0.00251 -0.00243 0.00009 -3.00534 D83 3.14103 0.00002 -0.00018 0.00102 0.00084 -3.14131 D84 0.00816 0.00002 -0.00026 0.00121 0.00095 0.00910 D85 0.00187 -0.00001 -0.00039 0.00044 0.00005 0.00192 D86 -3.13100 -0.00000 -0.00047 0.00063 0.00016 -3.13085 D87 3.14088 -0.00002 0.00016 -0.00096 -0.00079 3.14009 D88 0.00222 -0.00003 0.00015 -0.00120 -0.00105 0.00117 D89 -0.00309 0.00001 0.00037 -0.00039 -0.00002 -0.00311 D90 3.14143 -0.00000 0.00036 -0.00063 -0.00027 3.14116 D91 0.00016 0.00000 0.00013 -0.00016 -0.00003 0.00013 D92 -3.13885 0.00000 0.00006 -0.00008 -0.00002 -3.13888 D93 3.13324 0.00000 0.00021 -0.00035 -0.00014 3.13311 D94 -0.00577 -0.00000 0.00014 -0.00027 -0.00013 -0.00590 D95 -0.00103 0.00000 0.00015 -0.00017 -0.00002 -0.00104 D96 3.14154 -0.00000 0.00008 -0.00024 -0.00016 3.14138 D97 3.13800 0.00000 0.00022 -0.00025 -0.00003 3.13797 D98 -0.00263 -0.00000 0.00015 -0.00031 -0.00016 -0.00279 D99 -0.00018 -0.00000 -0.00017 0.00022 0.00005 -0.00013 D100 3.14100 0.00000 -0.00017 0.00030 0.00012 3.14113 D101 3.14044 0.00000 -0.00010 0.00029 0.00019 3.14063 D102 -0.00156 0.00001 -0.00010 0.00036 0.00026 -0.00129 D103 0.00226 -0.00000 -0.00009 0.00006 -0.00003 0.00223 D104 3.14090 0.00001 -0.00008 0.00030 0.00022 3.14113 D105 -3.13892 -0.00001 -0.00009 -0.00001 -0.00011 -3.13903 D106 -0.00028 0.00000 -0.00008 0.00022 0.00015 -0.00013 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082620 0.001800 NO RMS Displacement 0.014247 0.001200 NO Predicted change in Energy=-4.031498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.115234 5.337518 7.716377 2 9 0 -0.407262 7.470482 1.426636 3 9 0 2.942709 10.175428 4.788907 4 8 0 2.667500 5.919771 5.013604 5 1 0 1.728927 5.726352 4.895648 6 7 0 5.303796 6.038182 1.675310 7 7 0 4.968461 8.106725 2.523420 8 7 0 4.772339 7.160261 3.483391 9 7 0 1.862179 7.723581 8.747033 10 7 0 -0.026388 9.130689 15.993991 11 6 0 5.282135 7.385033 1.463033 12 6 0 4.977106 5.935503 2.952319 13 6 0 4.391767 7.525943 4.834288 14 6 0 2.869143 7.320994 5.111115 15 6 0 1.983840 8.117046 4.087170 16 6 0 1.148754 7.429658 3.196905 17 6 0 0.400038 8.159182 2.287788 18 6 0 0.402587 9.551304 2.257927 19 6 0 1.253119 10.231053 3.118554 20 6 0 2.023337 9.508768 3.985184 21 6 0 2.520879 7.834226 6.460027 22 6 0 2.163416 7.117980 7.583193 23 6 0 1.698203 5.502630 9.343497 24 6 0 1.610297 6.855245 9.731667 25 6 0 1.259718 7.329532 11.083251 26 6 0 1.136833 6.440519 12.161759 27 6 0 0.805978 6.903122 13.427099 28 6 0 0.591269 8.273204 13.633771 29 6 0 0.712689 9.171068 12.562259 30 6 0 1.045080 8.699245 11.301813 31 6 0 0.249757 8.754571 14.936394 32 1 0 5.508405 7.840983 0.511090 33 1 0 4.879221 5.025744 3.522460 34 1 0 1.098113 6.350379 3.156718 35 1 0 -0.292294 10.060774 1.594998 36 1 0 2.545025 8.909121 6.593426 37 1 0 1.526656 4.626998 9.950887 38 1 0 1.305683 5.379722 12.028182 39 1 0 0.715762 6.210460 14.253935 40 1 0 0.546432 10.228781 12.722051 41 1 0 1.138795 9.389561 10.474254 42 1 0 4.665572 8.566385 4.981559 43 1 0 4.944190 6.902278 5.538111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.104461 0.000000 3 F 5.714908 5.462958 0.000000 4 O 2.819397 4.972445 4.270463 0.000000 5 H 2.873489 4.431629 4.612910 0.965528 0.000000 6 N 6.866757 5.893174 5.690872 4.255383 4.821567 7 N 6.540353 5.523236 3.676362 4.034626 4.667786 8 N 5.319847 5.581643 3.760738 2.882831 3.648687 9 N 2.611434 7.668288 4.779735 4.223833 4.340489 10 N 9.353800 14.666601 11.638768 11.753124 11.740692 11 C 7.302458 5.690155 4.931598 4.646489 5.211464 12 C 5.589646 5.803041 5.048643 3.095710 3.790902 13 C 4.275306 5.886072 3.020199 2.363268 3.214499 14 C 3.360052 4.932804 2.873504 1.419012 1.972157 15 C 4.573203 3.635087 2.376721 2.480663 2.536540 16 C 5.073142 2.357266 3.645820 2.808335 2.474587 17 C 6.353996 1.366611 4.097074 4.193616 3.805987 18 C 7.105197 2.382587 3.639727 5.090346 4.831873 19 C 6.769779 3.638709 2.376528 4.917198 4.865879 20 C 5.597283 4.075364 1.391277 3.788601 3.901576 21 C 2.824273 5.834496 2.907200 2.403909 2.741825 22 C 1.786087 6.681006 4.214656 2.879687 3.057500 23 C 1.687808 8.425088 6.642901 4.456626 4.453578 24 C 2.572907 8.568699 6.101624 4.924724 4.967449 25 C 4.004481 9.800454 7.109877 6.388262 6.409116 26 C 4.683514 10.894399 8.459887 7.328727 7.325092 27 C 6.064455 12.074973 9.481138 8.672897 8.661540 28 C 6.779106 12.274183 9.347692 9.173694 9.172541 29 C 6.336073 11.320265 8.149033 8.448338 8.466152 30 C 5.030089 10.056753 6.942482 7.063943 7.095399 31 C 8.202737 13.586542 10.594448 10.599214 10.591252 32 H 8.348479 5.997550 5.507463 5.659897 6.162830 33 H 5.032471 6.190002 5.645637 2.813273 3.507257 34 H 4.780263 2.552248 4.549459 2.469094 1.952233 35 H 8.097940 2.598303 4.547466 6.131489 5.810924 36 H 3.768566 6.122205 2.240084 3.383349 3.698443 37 H 2.417498 9.191751 7.709496 5.229679 5.177348 38 H 4.387347 10.940669 8.836615 7.165926 7.153483 39 H 6.742419 12.937868 10.500811 9.448677 9.425412 40 H 7.172334 11.666368 8.287326 9.082216 9.106192 41 H 4.997837 9.377236 6.016217 6.647938 6.699865 42 H 4.940550 6.290638 2.365247 3.316306 4.086202 43 H 3.898244 6.772379 3.909060 2.534510 3.483314 6 7 8 9 10 6 N 0.000000 7 N 2.260666 0.000000 8 N 2.193323 1.362279 0.000000 9 N 8.043293 6.966286 6.040885 0.000000 10 N 15.588428 14.403239 13.543466 7.620042 0.000000 11 C 1.363648 1.320474 2.095772 8.054028 15.568445 12 C 1.322128 2.213196 1.350555 6.817529 14.329318 13 C 3.608930 2.451530 1.450339 4.663416 12.109263 14 C 4.402033 3.423547 2.509477 3.794200 11.405967 15 C 4.600093 3.369478 3.009271 4.678027 12.117792 16 C 4.638516 3.937279 3.644861 5.603507 12.963020 17 C 5.377788 4.574796 4.641586 6.636976 13.747205 18 C 6.058327 4.796301 5.129676 6.897788 13.749196 19 C 6.005922 4.320963 4.684845 6.191780 12.985562 20 C 5.304894 3.574386 3.650245 5.088032 12.188345 21 C 5.819272 4.643468 3.792580 2.382546 9.953183 22 C 6.777244 5.869173 4.859696 1.346113 8.921197 23 C 8.490478 7.999334 6.821942 2.305490 7.769562 24 C 8.900248 8.049987 7.009458 1.336771 6.860983 25 C 10.321410 9.361063 8.374069 2.444616 5.386428 26 C 11.291195 10.505008 9.436578 3.719238 4.824530 27 C 12.612813 11.733079 10.708664 4.867415 3.499117 28 C 13.046380 11.942672 11.034047 5.079124 2.586004 29 C 12.223703 10.955488 10.146426 4.239398 3.510647 30 C 10.857600 9.633493 8.797082 2.854202 4.832258 31 C 14.449167 13.295405 12.416395 6.478505 1.155955 32 H 2.155774 2.100388 3.136837 9.007747 16.492953 33 H 2.148780 3.240137 2.137548 6.608860 14.016228 34 H 4.469878 4.297140 3.776580 5.806988 13.182951 35 H 6.892309 5.688218 6.134290 7.826611 14.431450 36 H 6.327794 4.804355 4.206157 2.551432 9.748429 37 H 9.205618 8.895043 7.666836 3.339261 7.695082 38 H 11.117573 10.544808 9.391564 4.070540 5.618879 39 H 13.390353 12.620866 11.548271 5.824927 3.479413 40 H 12.736723 11.316781 10.612584 4.879343 3.498503 41 H 10.295650 8.917835 8.188076 2.506405 5.647314 42 H 4.210751 2.519023 2.057448 4.769499 11.983596 43 H 3.974571 3.246482 2.077971 4.524434 11.789736 11 12 13 14 15 11 C 0.000000 12 C 2.100512 0.000000 13 C 3.489696 2.532573 0.000000 14 C 4.374372 3.320164 1.561096 0.000000 15 C 4.277930 3.873842 2.589536 1.570325 0.000000 16 C 4.482537 4.116868 3.634202 2.575994 1.400873 17 C 5.011426 5.131851 4.776981 3.843203 2.397494 18 C 5.397646 5.872174 5.162682 4.381650 2.811332 19 C 5.203225 5.687483 4.484693 3.879468 2.437457 20 C 4.635867 4.749714 3.203441 2.601819 1.396013 21 C 5.726802 4.684252 2.497656 1.484675 2.449255 22 C 6.874161 5.546178 3.562086 2.578844 3.640406 23 C 8.859443 7.196231 5.628680 4.752958 5.877562 24 C 9.062747 7.625017 5.671924 4.811561 5.795862 25 C 10.427440 9.048444 6.992699 6.185203 7.077406 26 C 11.512531 9.990822 8.091018 7.313530 8.290184 27 C 12.783079 11.316166 9.331783 8.578279 9.491852 28 C 13.073635 11.781079 9.614212 8.873054 9.648898 29 C 12.135180 11.000231 8.715709 7.974498 8.634462 30 C 10.792654 9.633958 7.376030 6.599358 7.298719 31 C 14.447558 13.187608 10.987188 10.269004 11.005414 32 H 1.079483 3.142091 4.476179 5.328820 5.028630 33 H 3.157502 1.078101 2.865222 3.439827 4.272970 34 H 4.630887 3.906467 3.878704 2.810393 2.184346 35 H 6.184761 6.828379 6.233683 5.464811 3.894842 36 H 6.011285 5.292927 2.901414 2.196462 2.687681 37 H 9.682667 7.911873 6.541584 5.699411 6.839052 38 H 11.465418 9.806096 8.116790 7.352467 8.426892 39 H 13.632261 12.081439 10.196727 9.458409 10.421430 40 H 12.541103 11.554686 9.181979 8.472105 9.004817 41 H 10.118671 9.123741 6.772305 6.003028 6.567210 42 H 3.762416 3.337126 1.085900 2.189735 2.862432 43 H 4.117466 2.760807 1.090640 2.159507 3.513483 16 17 18 19 20 16 C 0.000000 17 C 1.385378 0.000000 18 C 2.437176 1.392445 0.000000 19 C 2.804433 2.389680 1.387856 0.000000 20 C 2.389347 2.708807 2.368978 1.366008 0.000000 21 C 3.562916 4.691603 5.009307 4.303189 3.029272 22 C 4.512894 5.677580 6.113922 5.518411 4.322171 23 C 6.464977 7.650198 8.262910 7.829815 6.698237 24 C 6.576176 7.653516 8.036422 7.433500 6.343016 25 C 7.887762 8.876234 9.140967 8.476748 7.464231 26 C 9.019266 10.049476 10.406824 9.806183 8.778179 27 C 10.249469 11.217251 11.485904 10.841640 9.870214 28 C 10.485730 11.348167 11.448972 10.716389 9.832226 29 C 9.535855 10.328912 10.316007 9.518361 8.683206 30 C 8.204398 9.053198 9.106628 8.327991 7.425993 31 C 11.848173 12.663503 12.704395 11.951907 11.119505 32 H 5.137056 5.417870 5.660920 5.533422 5.195819 33 H 4.449851 5.604099 6.489991 6.356650 5.335512 34 H 1.081213 2.124644 3.396690 3.883956 3.393791 35 H 3.400809 2.139004 1.087150 2.176814 3.373403 36 H 3.959134 4.868459 4.878421 3.935893 2.726657 37 H 7.322157 8.512853 9.202931 8.840872 7.724505 38 H 9.067432 10.169604 10.661874 10.144932 9.069392 39 H 11.132468 12.127896 12.456465 11.851187 10.864430 40 H 9.946170 10.638539 10.487018 9.629463 8.890023 41 H 7.536653 8.311307 8.250830 7.404560 6.550165 42 H 4.104284 5.061323 5.153763 4.229272 2.976953 43 H 4.490513 5.726580 6.197024 5.528020 4.211503 21 22 23 24 25 21 C 0.000000 22 C 1.379235 0.000000 23 C 3.798360 2.434019 0.000000 24 C 3.534288 2.234034 1.409954 0.000000 25 C 4.818655 3.621026 2.560583 1.474663 0.000000 26 C 6.030568 4.740896 3.022809 2.510282 1.403077 27 C 7.235187 6.003336 4.408316 3.782253 2.425146 28 C 7.441686 6.357333 5.225690 4.274978 2.800445 29 C 6.503379 5.577713 4.978866 3.765766 2.424451 30 C 5.135088 4.192757 3.805249 2.486999 1.403551 31 C 8.823481 7.772392 6.629752 5.705058 4.230540 32 H 6.656967 7.856610 9.899341 10.059124 11.405416 33 H 4.698793 5.314377 6.650622 7.251703 8.693319 34 H 3.890748 4.617117 6.273358 6.614165 7.988416 35 H 6.044830 7.109785 9.207497 8.949897 9.994767 36 H 1.083410 2.081694 4.459168 3.865318 4.930075 37 H 4.843645 3.495201 1.079390 2.240566 2.942311 38 H 6.205291 4.849244 2.716010 2.746623 2.167202 39 H 8.163336 6.886079 5.057530 4.654766 3.406090 40 H 6.988939 6.220899 5.922644 4.631949 3.405891 41 H 4.521420 3.816826 4.086537 2.682631 2.151562 42 H 2.705851 3.889365 6.100686 5.901375 7.096498 43 H 2.755157 3.458553 5.193881 5.357514 6.671315 26 27 28 29 30 26 C 0.000000 27 C 1.387282 0.000000 28 C 2.413129 1.402119 0.000000 29 C 2.792167 2.429039 1.403225 0.000000 30 C 2.418630 2.792861 2.413604 1.386299 0.000000 31 C 3.720260 2.452594 1.430095 2.454443 3.720992 32 H 12.522381 13.777362 14.020335 13.038355 11.708868 33 H 9.520743 10.872798 11.452997 10.782471 9.418789 34 H 9.005576 10.289393 10.664089 9.826956 8.477179 35 H 11.260777 12.295348 12.202792 11.049090 9.892653 36 H 6.251667 7.331262 7.334031 6.249243 4.945987 37 H 2.885962 4.217128 5.266251 5.303808 4.317420 38 H 1.082425 2.127774 3.385342 3.874427 3.408043 39 H 2.146492 1.082394 2.157548 3.409835 3.875245 40 H 3.874717 3.409467 2.158130 1.082558 2.145974 41 H 3.397723 3.874589 3.395377 2.142212 1.081745 42 H 8.278078 9.433454 9.568002 8.570761 7.285000 43 H 7.653881 8.908475 9.293388 8.508329 7.186961 31 32 33 34 35 31 C 0.000000 32 H 15.381073 0.000000 33 H 12.869109 4.170106 0.000000 34 H 12.052411 5.354617 4.023084 0.000000 35 H 13.416141 6.304795 7.470690 4.259018 0.000000 36 H 8.654320 6.849624 5.473566 4.522353 5.861823 37 H 6.597167 10.737494 7.261086 7.022423 10.131899 38 H 4.578458 12.504562 9.232702 8.926821 11.546303 39 H 2.674960 14.645607 11.571625 11.104684 13.269883 40 H 2.676682 13.395161 11.422659 10.336438 11.159883 41 H 4.593941 10.988914 9.020041 7.923675 9.018855 42 H 10.891904 4.606699 3.835460 4.579027 6.187280 43 H 10.667540 5.144944 2.754714 4.557184 7.276332 36 37 38 39 40 36 H 0.000000 37 H 5.535901 0.000000 38 H 6.597666 2.220490 0.000000 39 H 8.325405 4.656299 2.447878 0.000000 40 H 6.579963 6.326149 4.956944 4.303748 0.000000 41 H 4.155615 4.806907 4.303644 4.956977 2.471391 42 H 2.685573 7.075717 8.431996 10.350281 8.924465 43 H 3.301076 6.027356 7.594598 9.712044 9.056207 41 42 43 41 H 0.000000 42 H 6.579170 0.000000 43 H 6.710672 1.776691 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): 0.3069512 0.0579978 0.0547666 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 2788.1737976342 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.59D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.003797 0.000423 -0.001231 Rot= 1.000000 -0.000068 -0.000021 -0.000092 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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3353. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 948 577. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2597 1366. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02075 SCF Done: E(RB3LYP) = -1755.12565524 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000152352 -0.000280093 -0.000287983 2 9 0.000222188 0.000116684 0.000207802 3 9 -0.000097592 0.000226067 -0.000090148 4 8 0.000001741 -0.000361947 0.000319710 5 1 0.000118099 0.000053422 -0.000111528 6 7 -0.000066110 -0.000220080 0.000160977 7 7 -0.000119646 0.000277207 -0.000007892 8 7 0.000029888 -0.000017979 0.000072713 9 7 -0.000026299 0.000032242 -0.000244114 10 7 -0.000002024 0.000459265 -0.000122380 11 6 0.000005712 -0.000066995 0.000334236 12 6 0.000054859 -0.000110339 -0.000393959 13 6 0.000097431 0.000009648 -0.000216743 14 6 0.000199987 0.000432965 -0.000475104 15 6 -0.000153223 -0.000569540 -0.000128101 16 6 0.000067483 0.000167180 0.000144283 17 6 -0.000247884 -0.000482258 -0.000172898 18 6 0.000119468 0.000656949 0.000069663 19 6 0.000148729 -0.000616859 0.000086331 20 6 -0.000320118 0.000693360 -0.000122235 21 6 -0.000077639 0.000068723 0.000332181 22 6 0.000018717 0.000236722 0.000269551 23 6 0.000115513 0.000193323 0.000257527 24 6 -0.000027186 -0.000257500 -0.000181460 25 6 0.000016184 -0.000055908 0.000021146 26 6 -0.000044829 -0.000011837 0.000116066 27 6 0.000019271 -0.000189337 0.000042356 28 6 -0.000020382 0.000613279 -0.000123860 29 6 0.000054415 -0.000027899 -0.000179850 30 6 -0.000056249 0.000265308 0.000117864 31 6 0.000026442 -0.001008384 0.000193321 32 1 -0.000022176 -0.000014866 0.000081554 33 1 0.000024718 0.000034377 -0.000022404 34 1 -0.000028034 -0.000020680 -0.000047282 35 1 0.000042367 -0.000012562 0.000059371 36 1 0.000005921 -0.000082857 0.000020752 37 1 0.000023756 0.000044461 -0.000012002 38 1 -0.000008921 0.000037191 0.000034077 39 1 0.000010875 -0.000003246 -0.000047382 40 1 0.000015112 -0.000014980 -0.000034878 41 1 -0.000005019 -0.000032966 0.000056965 42 1 0.000031745 -0.000125177 0.000081176 43 1 0.000005060 -0.000034085 -0.000057417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008384 RMS 0.000220021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037795 RMS 0.000138837 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.66D-05 DEPred=-4.03D-05 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 7.1352D-01 1.8198D-01 Trust test= 6.61D-01 RLast= 6.07D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00255 0.00768 0.00944 0.01025 0.01087 Eigenvalues --- 0.01195 0.01415 0.01511 0.01609 0.01662 Eigenvalues --- 0.01691 0.01755 0.01773 0.01956 0.01993 Eigenvalues --- 0.02052 0.02055 0.02115 0.02121 0.02125 Eigenvalues --- 0.02150 0.02156 0.02157 0.02187 0.02189 Eigenvalues --- 0.02192 0.02203 0.02237 0.02262 0.02301 Eigenvalues --- 0.02307 0.02427 0.02447 0.02480 0.02505 Eigenvalues --- 0.03122 0.04165 0.05034 0.05446 0.06748 Eigenvalues --- 0.06841 0.07543 0.09481 0.12624 0.12988 Eigenvalues --- 0.15817 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16018 0.16047 Eigenvalues --- 0.16179 0.17111 0.20025 0.21636 0.22007 Eigenvalues --- 0.22132 0.22954 0.23297 0.23530 0.23671 Eigenvalues --- 0.23741 0.23958 0.24616 0.24842 0.24977 Eigenvalues --- 0.24991 0.24997 0.24999 0.25092 0.25253 Eigenvalues --- 0.25844 0.26370 0.26972 0.28673 0.31413 Eigenvalues --- 0.33521 0.34590 0.34900 0.35140 0.35173 Eigenvalues --- 0.35334 0.35496 0.35532 0.35549 0.35698 Eigenvalues --- 0.35708 0.36001 0.36034 0.36126 0.36539 Eigenvalues --- 0.38692 0.41007 0.41216 0.41446 0.42164 Eigenvalues --- 0.42351 0.43229 0.43808 0.45103 0.45185 Eigenvalues --- 0.45402 0.45959 0.46428 0.46677 0.47775 Eigenvalues --- 0.48334 0.48625 0.49740 0.50749 0.52407 Eigenvalues --- 0.52730 0.53345 0.53786 0.54262 0.55023 Eigenvalues --- 0.59263 0.63175 1.30674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.71176242D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14864 -0.11416 -0.03448 Iteration 1 RMS(Cart)= 0.00658676 RMS(Int)= 0.00004929 Iteration 2 RMS(Cart)= 0.00005338 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37522 0.00019 0.00020 0.00091 0.00111 3.37632 R2 3.18950 0.00013 0.00014 0.00057 0.00070 3.19020 R3 2.58252 -0.00032 -0.00012 -0.00065 -0.00077 2.58175 R4 2.62913 -0.00001 0.00027 0.00060 0.00087 2.63000 R5 1.82458 -0.00011 0.00002 -0.00006 -0.00004 1.82455 R6 2.68154 0.00027 0.00003 0.00047 0.00051 2.68205 R7 2.57692 0.00009 -0.00005 -0.00002 -0.00006 2.57686 R8 2.49846 -0.00037 0.00002 -0.00035 -0.00033 2.49813 R9 2.57433 -0.00012 0.00014 0.00017 0.00031 2.57465 R10 2.49534 -0.00007 0.00000 -0.00006 -0.00006 2.49528 R11 2.55218 0.00019 0.00003 0.00029 0.00032 2.55250 R12 2.74074 -0.00021 -0.00010 -0.00056 -0.00066 2.74008 R13 2.54378 -0.00024 0.00004 -0.00019 -0.00015 2.54363 R14 2.52613 0.00002 -0.00017 -0.00035 -0.00051 2.52562 R15 2.18444 0.00004 -0.00003 -0.00006 -0.00009 2.18435 R16 2.03993 -0.00008 0.00008 0.00002 0.00010 2.04003 R17 2.03732 -0.00004 0.00007 0.00008 0.00015 2.03746 R18 2.95004 0.00001 -0.00011 -0.00023 -0.00034 2.94970 R19 2.05205 -0.00010 0.00004 -0.00008 -0.00005 2.05201 R20 2.06101 -0.00001 0.00003 0.00004 0.00008 2.06109 R21 2.96748 0.00021 -0.00060 -0.00076 -0.00136 2.96613 R22 2.80563 0.00024 0.00017 0.00087 0.00104 2.80667 R23 2.64727 -0.00011 0.00004 -0.00005 -0.00001 2.64725 R24 2.63808 0.00063 -0.00022 0.00045 0.00023 2.63831 R25 2.61799 -0.00001 0.00006 0.00012 0.00017 2.61816 R26 2.04320 0.00002 0.00006 0.00020 0.00026 2.04346 R27 2.63134 0.00031 -0.00005 0.00029 0.00023 2.63157 R28 2.62267 -0.00037 -0.00007 -0.00064 -0.00072 2.62195 R29 2.05442 -0.00007 0.00003 -0.00005 -0.00002 2.05440 R30 2.58138 -0.00049 -0.00013 -0.00086 -0.00099 2.58039 R31 2.60638 -0.00010 -0.00010 -0.00034 -0.00044 2.60594 R32 2.04735 -0.00008 0.00003 -0.00012 -0.00009 2.04726 R33 2.66443 -0.00017 0.00003 -0.00017 -0.00014 2.66429 R34 2.03975 -0.00005 0.00003 -0.00001 0.00002 2.03977 R35 2.78671 0.00008 -0.00004 0.00006 0.00002 2.78673 R36 2.65143 0.00005 -0.00005 -0.00005 -0.00010 2.65133 R37 2.65233 0.00016 0.00001 0.00026 0.00028 2.65260 R38 2.62158 -0.00016 -0.00002 -0.00026 -0.00028 2.62130 R39 2.04549 -0.00004 0.00009 0.00013 0.00021 2.04570 R40 2.64962 0.00008 0.00000 0.00012 0.00012 2.64974 R41 2.04543 -0.00004 0.00006 0.00008 0.00014 2.04557 R42 2.65171 0.00008 -0.00002 0.00005 0.00002 2.65173 R43 2.70249 -0.00013 0.00003 -0.00012 -0.00009 2.70240 R44 2.61973 -0.00017 -0.00001 -0.00023 -0.00023 2.61949 R45 2.04574 -0.00002 0.00006 0.00010 0.00016 2.04590 R46 2.04420 -0.00006 0.00004 -0.00003 0.00001 2.04421 A1 1.55183 -0.00017 -0.00009 -0.00059 -0.00069 1.55114 A2 1.92233 -0.00004 -0.00002 -0.00025 -0.00028 1.92206 A3 1.79583 -0.00014 0.00043 0.00049 0.00092 1.79675 A4 1.79298 -0.00028 0.00044 0.00025 0.00069 1.79367 A5 1.90829 0.00013 -0.00023 -0.00015 -0.00038 1.90791 A6 2.11644 -0.00016 0.00008 -0.00024 -0.00016 2.11628 A7 2.25841 0.00003 0.00015 0.00039 0.00054 2.25895 A8 1.96792 -0.00009 -0.00004 -0.00036 -0.00040 1.96752 A9 2.00267 0.00027 -0.00052 -0.00039 -0.00091 2.00176 A10 2.15450 -0.00012 0.00027 0.00030 0.00056 2.15507 A11 2.12598 -0.00016 0.00025 0.00010 0.00035 2.12633 A12 1.92500 0.00003 -0.00012 -0.00020 -0.00032 1.92468 A13 2.21275 -0.00002 0.00005 0.00006 0.00010 2.21285 A14 2.14544 -0.00001 0.00007 0.00015 0.00022 2.14565 A15 1.96926 -0.00011 0.00009 -0.00007 0.00002 1.96928 A16 1.87731 0.00008 0.00001 0.00078 0.00078 1.87810 A17 1.90074 -0.00003 0.00009 -0.00047 -0.00038 1.90036 A18 1.92588 0.00005 -0.00012 0.00029 0.00017 1.92605 A19 1.88023 0.00004 -0.00012 -0.00054 -0.00066 1.87957 A20 1.90992 -0.00004 0.00007 -0.00000 0.00007 1.90999 A21 1.82973 -0.00023 0.00017 -0.00092 -0.00076 1.82898 A22 1.95590 0.00007 -0.00003 -0.00032 -0.00034 1.95556 A23 1.95029 -0.00007 -0.00001 -0.00134 -0.00136 1.94894 A24 1.94733 0.00023 -0.00005 0.00143 0.00137 1.94870 A25 1.92252 0.00013 0.00020 0.00130 0.00150 1.92402 A26 1.85975 -0.00012 -0.00026 -0.00009 -0.00035 1.85940 A27 2.09638 -0.00017 0.00046 0.00024 0.00070 2.09707 A28 2.13775 0.00033 -0.00052 0.00002 -0.00050 2.13724 A29 2.04836 -0.00017 0.00006 -0.00022 -0.00016 2.04820 A30 2.07238 0.00009 -0.00015 0.00002 -0.00013 2.07225 A31 2.14284 0.00001 0.00018 0.00034 0.00052 2.14336 A32 2.06683 -0.00010 -0.00006 -0.00044 -0.00050 2.06633 A33 2.05714 -0.00005 0.00002 -0.00009 -0.00007 2.05706 A34 2.08449 0.00009 -0.00012 -0.00004 -0.00016 2.08433 A35 2.14070 -0.00004 0.00011 0.00018 0.00028 2.14098 A36 2.06860 -0.00012 -0.00010 -0.00060 -0.00070 2.06790 A37 2.07194 0.00008 0.00014 0.00058 0.00073 2.07267 A38 2.14162 0.00004 -0.00005 -0.00001 -0.00006 2.14156 A39 2.07144 0.00031 0.00007 0.00089 0.00096 2.07240 A40 2.04226 0.00038 -0.00034 0.00034 0.00001 2.04227 A41 2.07799 -0.00031 0.00035 -0.00015 0.00019 2.07819 A42 2.16220 -0.00007 0.00002 -0.00018 -0.00016 2.16204 A43 2.24101 -0.00017 -0.00021 -0.00099 -0.00120 2.23981 A44 2.03713 0.00011 0.00001 0.00045 0.00045 2.03758 A45 2.00505 0.00006 0.00020 0.00054 0.00075 2.00579 A46 1.95839 0.00014 0.00005 0.00042 0.00047 1.95886 A47 2.19615 -0.00012 -0.00014 -0.00058 -0.00073 2.19543 A48 2.12756 -0.00001 0.00008 0.00015 0.00022 2.12778 A49 1.95483 0.00005 -0.00000 0.00012 0.00011 1.95494 A50 2.09716 -0.00001 0.00011 0.00021 0.00031 2.09747 A51 2.23117 -0.00004 -0.00009 -0.00033 -0.00042 2.23075 A52 1.99175 0.00007 0.00011 0.00041 0.00051 1.99226 A53 2.10712 0.00002 -0.00006 -0.00010 -0.00016 2.10696 A54 2.18425 -0.00009 -0.00004 -0.00031 -0.00035 2.18390 A55 2.11947 -0.00008 0.00009 0.00000 0.00010 2.11956 A56 2.08627 0.00007 -0.00003 0.00010 0.00007 2.08634 A57 2.07744 0.00001 -0.00006 -0.00010 -0.00016 2.07728 A58 2.10681 0.00002 0.00002 0.00010 0.00012 2.10692 A59 2.10881 0.00002 -0.00002 0.00004 0.00002 2.10883 A60 2.06753 -0.00004 0.00000 -0.00014 -0.00014 2.06739 A61 2.09071 -0.00004 0.00008 0.00006 0.00014 2.09085 A62 2.09813 -0.00001 -0.00001 -0.00008 -0.00009 2.09805 A63 2.09434 0.00006 -0.00008 0.00002 -0.00006 2.09428 A64 2.09374 0.00005 -0.00013 -0.00015 -0.00028 2.09346 A65 2.09409 -0.00023 0.00009 -0.00034 -0.00026 2.09384 A66 2.09535 0.00018 0.00004 0.00049 0.00053 2.09589 A67 2.09123 -0.00001 0.00007 0.00013 0.00020 2.09143 A68 2.09344 0.00004 -0.00008 -0.00003 -0.00011 2.09333 A69 2.09852 -0.00003 0.00001 -0.00010 -0.00009 2.09843 A70 2.10644 -0.00003 0.00001 -0.00004 -0.00002 2.10641 A71 2.08333 0.00003 -0.00009 -0.00013 -0.00022 2.08311 A72 2.09341 0.00000 0.00008 0.00016 0.00024 2.09366 A73 3.12968 0.00104 -0.00235 0.03023 0.02788 3.15756 A74 3.14085 0.00005 -0.00019 0.00102 0.00083 3.14168 D1 -0.00525 -0.00011 0.00100 -0.00000 0.00100 -0.00426 D2 3.08692 -0.00006 0.00064 -0.00041 0.00022 3.08714 D3 -0.00096 0.00010 -0.00092 0.00003 -0.00089 -0.00185 D4 3.13274 0.00004 -0.00032 0.00022 -0.00009 3.13265 D5 -2.83270 0.00001 0.00164 0.00687 0.00852 -2.82419 D6 -0.71762 0.00018 0.00167 0.00784 0.00951 -0.70811 D7 1.36835 0.00003 0.00131 0.00658 0.00789 1.37624 D8 0.00298 -0.00003 0.00020 0.00004 0.00023 0.00321 D9 3.13686 0.00001 -0.00013 -0.00015 -0.00028 3.13657 D10 -0.00267 0.00001 -0.00005 -0.00019 -0.00024 -0.00291 D11 3.14005 0.00002 -0.00028 -0.00012 -0.00039 3.13966 D12 0.00020 -0.00004 0.00021 -0.00024 -0.00003 0.00017 D13 -3.13273 -0.00002 0.00023 0.00016 0.00040 -3.13233 D14 -0.00200 0.00004 -0.00025 0.00012 -0.00013 -0.00213 D15 -3.13602 0.00001 0.00007 0.00031 0.00038 -3.13564 D16 0.00166 0.00002 -0.00010 0.00028 0.00018 0.00183 D17 -3.14101 0.00000 0.00011 0.00021 0.00032 -3.14069 D18 3.13367 0.00001 -0.00013 -0.00017 -0.00030 3.13337 D19 -0.00900 -0.00001 0.00008 -0.00024 -0.00015 -0.00915 D20 1.76913 0.00002 -0.00042 -0.00086 -0.00128 1.76785 D21 -0.35898 -0.00004 -0.00033 -0.00173 -0.00205 -0.36103 D22 -2.42724 -0.00003 -0.00046 -0.00190 -0.00236 -2.42961 D23 -1.36188 0.00003 -0.00039 -0.00037 -0.00075 -1.36264 D24 2.79320 -0.00002 -0.00029 -0.00123 -0.00153 2.79167 D25 0.72493 -0.00001 -0.00042 -0.00141 -0.00183 0.72309 D26 0.01036 0.00008 -0.00081 -0.00003 -0.00084 0.00952 D27 -3.08404 0.00005 -0.00045 0.00039 -0.00006 -3.08411 D28 -0.01132 -0.00001 0.00011 0.00005 0.00016 -0.01116 D29 -3.14065 -0.00003 0.00026 -0.00006 0.00020 -3.14045 D30 1.13630 0.00003 -0.00113 -0.00288 -0.00401 1.13229 D31 -0.98442 -0.00004 -0.00118 -0.00270 -0.00388 -0.98830 D32 -3.04621 -0.00012 -0.00094 -0.00433 -0.00527 -3.05148 D33 -3.04639 0.00010 -0.00115 -0.00172 -0.00287 -3.04927 D34 1.11607 0.00003 -0.00120 -0.00155 -0.00274 1.11333 D35 -0.94572 -0.00005 -0.00096 -0.00317 -0.00414 -0.94985 D36 -0.96232 0.00011 -0.00121 -0.00188 -0.00310 -0.96542 D37 -3.08304 0.00004 -0.00126 -0.00171 -0.00296 -3.08601 D38 1.13836 -0.00004 -0.00103 -0.00333 -0.00436 1.13400 D39 -0.02673 -0.00004 0.00068 -0.00192 -0.00124 -0.02797 D40 -3.12703 -0.00008 0.00095 -0.00310 -0.00216 -3.12919 D41 2.01910 -0.00013 0.00084 -0.00235 -0.00152 2.01759 D42 -1.08119 -0.00017 0.00111 -0.00353 -0.00243 -1.08362 D43 -2.16502 0.00009 0.00088 -0.00000 0.00088 -2.16414 D44 1.01787 0.00005 0.00115 -0.00118 -0.00003 1.01784 D45 0.10692 -0.00012 0.00028 -0.00239 -0.00211 0.10480 D46 -3.03284 -0.00011 0.00040 -0.00200 -0.00159 -3.03443 D47 -1.91949 0.00012 -0.00005 -0.00125 -0.00130 -1.92078 D48 1.22394 0.00013 0.00008 -0.00086 -0.00077 1.22316 D49 2.24873 -0.00016 0.00006 -0.00366 -0.00360 2.24513 D50 -0.89103 -0.00015 0.00019 -0.00327 -0.00308 -0.89410 D51 -3.11945 -0.00001 0.00014 -0.00029 -0.00015 -3.11961 D52 -0.02999 -0.00003 -0.00052 -0.00207 -0.00259 -0.03258 D53 -0.01708 0.00004 -0.00013 0.00084 0.00070 -0.01638 D54 3.07238 0.00002 -0.00079 -0.00094 -0.00173 3.07065 D55 0.05798 0.00001 -0.00095 -0.00060 -0.00154 0.05644 D56 -3.12515 -0.00002 -0.00007 -0.00026 -0.00033 -3.12548 D57 -3.04339 -0.00003 -0.00069 -0.00176 -0.00245 -3.04585 D58 0.05666 -0.00006 0.00019 -0.00143 -0.00124 0.05542 D59 3.14022 -0.00002 -0.00008 -0.00084 -0.00092 3.13931 D60 -0.04621 0.00000 0.00013 0.00038 0.00051 -0.04570 D61 0.04847 -0.00001 0.00054 0.00084 0.00138 0.04985 D62 -3.13796 0.00002 0.00075 0.00205 0.00280 -3.13516 D63 -3.11510 0.00000 0.00004 0.00012 0.00017 -3.11493 D64 0.07402 0.00002 0.00012 0.00071 0.00083 0.07485 D65 0.07201 -0.00002 -0.00017 -0.00111 -0.00128 0.07074 D66 -3.02206 -0.00001 -0.00009 -0.00052 -0.00061 -3.02267 D67 -0.03257 0.00001 0.00021 0.00056 0.00077 -0.03181 D68 3.05949 -0.00001 0.00013 -0.00004 0.00010 3.05958 D69 3.06783 0.00003 0.00066 0.00107 0.00172 3.06955 D70 -0.03143 0.00004 -0.00023 0.00072 0.00049 -0.03094 D71 0.06261 -0.00006 0.00047 -0.00010 0.00037 0.06298 D72 -3.13288 -0.00001 0.00007 -0.00054 -0.00048 -3.13335 D73 -3.08079 -0.00007 0.00035 -0.00049 -0.00014 -3.08093 D74 0.00691 -0.00002 -0.00005 -0.00093 -0.00099 0.00592 D75 0.00716 -0.00008 0.00068 -0.00005 0.00063 0.00779 D76 3.13586 -0.00006 0.00052 0.00007 0.00059 3.13645 D77 -3.12579 -0.00001 0.00002 -0.00027 -0.00024 -3.12604 D78 0.00291 0.00001 -0.00014 -0.00014 -0.00028 0.00262 D79 -3.01738 -0.00001 -0.00048 -0.00202 -0.00251 -3.01988 D80 0.12257 -0.00001 -0.00038 -0.00163 -0.00201 0.12055 D81 0.13791 -0.00003 -0.00031 -0.00216 -0.00247 0.13544 D82 -3.00534 -0.00003 -0.00021 -0.00177 -0.00198 -3.00731 D83 -3.14131 0.00001 0.00014 0.00048 0.00063 -3.14068 D84 0.00910 0.00000 0.00016 0.00049 0.00065 0.00975 D85 0.00192 0.00000 0.00004 0.00009 0.00014 0.00206 D86 -3.13085 0.00000 0.00007 0.00010 0.00016 -3.13069 D87 3.14009 -0.00000 -0.00013 -0.00039 -0.00052 3.13957 D88 0.00117 -0.00000 -0.00017 -0.00053 -0.00070 0.00048 D89 -0.00311 0.00000 -0.00004 -0.00000 -0.00004 -0.00315 D90 3.14116 -0.00000 -0.00007 -0.00015 -0.00022 3.14094 D91 0.00013 -0.00000 -0.00002 -0.00005 -0.00006 0.00006 D92 -3.13888 -0.00000 -0.00001 -0.00011 -0.00012 -3.13900 D93 3.13311 0.00000 -0.00004 -0.00005 -0.00009 3.13302 D94 -0.00590 -0.00000 -0.00003 -0.00011 -0.00014 -0.00604 D95 -0.00104 -0.00000 -0.00002 -0.00009 -0.00011 -0.00115 D96 3.14138 -0.00001 -0.00003 -0.00027 -0.00030 3.14108 D97 3.13797 0.00000 -0.00002 -0.00003 -0.00005 3.13792 D98 -0.00279 -0.00000 -0.00004 -0.00020 -0.00024 -0.00304 D99 -0.00013 0.00001 0.00002 0.00018 0.00020 0.00007 D100 3.14113 0.00000 0.00003 0.00010 0.00013 3.14126 D101 3.14063 0.00001 0.00004 0.00036 0.00039 3.14103 D102 -0.00129 0.00001 0.00005 0.00027 0.00032 -0.00097 D103 0.00223 -0.00000 0.00000 -0.00013 -0.00013 0.00210 D104 3.14113 -0.00000 0.00004 0.00001 0.00005 3.14118 D105 -3.13903 -0.00000 -0.00001 -0.00005 -0.00006 -3.13909 D106 -0.00013 0.00000 0.00003 0.00010 0.00013 -0.00001 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.035208 0.001800 NO RMS Displacement 0.006590 0.001200 NO Predicted change in Energy=-1.858204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.117259 5.341316 7.712196 2 9 0 -0.409414 7.468945 1.431437 3 9 0 2.937579 10.180911 4.790894 4 8 0 2.671394 5.925047 5.016044 5 1 0 1.733734 5.731224 4.891816 6 7 0 5.305207 6.028715 1.680800 7 7 0 4.966918 8.100508 2.517825 8 7 0 4.773806 7.158988 3.483488 9 7 0 1.864000 7.726388 8.747246 10 7 0 -0.030257 9.149320 15.984313 11 6 0 5.280653 7.374215 1.460640 12 6 0 4.980290 5.931701 2.958524 13 6 0 4.393918 7.531667 4.832288 14 6 0 2.871857 7.326868 5.111292 15 6 0 1.983748 8.119838 4.088490 16 6 0 1.148415 7.430806 3.199738 17 6 0 0.397040 8.159022 2.291630 18 6 0 0.397501 9.551249 2.260849 19 6 0 1.247608 10.231797 3.120652 20 6 0 2.019924 9.511771 3.986471 21 6 0 2.523241 7.840202 6.460683 22 6 0 2.165118 7.122634 7.582509 23 6 0 1.698699 5.504315 9.339521 24 6 0 1.611429 6.856294 9.729782 25 6 0 1.260543 7.328152 11.082148 26 6 0 1.133902 6.436911 12.158312 27 6 0 0.802125 6.897077 13.424137 28 6 0 0.590223 8.267162 13.634089 29 6 0 0.715621 9.167290 12.564920 30 6 0 1.048792 8.697955 11.303887 31 6 0 0.247413 8.745482 14.937442 32 1 0 5.505113 7.825589 0.506032 33 1 0 4.884721 5.024559 3.533355 34 1 0 1.100764 6.351311 3.157984 35 1 0 -0.298668 10.059956 1.598699 36 1 0 2.547363 8.914977 6.594657 37 1 0 1.526546 4.628070 9.945875 38 1 0 1.300569 5.375936 12.022504 39 1 0 0.708936 6.202445 14.249083 40 1 0 0.551677 10.225087 12.727101 41 1 0 1.145628 9.389988 10.478120 42 1 0 4.667266 8.572882 4.974690 43 1 0 4.946799 6.911430 5.538838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.096394 0.000000 3 F 5.712146 5.462881 0.000000 4 O 2.813724 4.972364 4.270121 0.000000 5 H 2.872919 4.425718 4.610764 0.965508 0.000000 6 N 6.856622 5.898587 5.702550 4.251067 4.811917 7 N 6.535685 5.521237 3.689599 4.030280 4.658628 8 N 5.314428 5.583257 3.770022 2.879493 3.641969 9 N 2.612286 7.665230 4.778073 4.221207 4.343039 10 N 9.356316 14.654474 11.626043 11.747246 11.740466 11 C 7.295320 5.690930 4.945516 4.642114 5.201252 12 C 5.580582 5.808960 5.058264 3.092642 3.783905 13 C 4.274890 5.885722 3.023431 2.362644 3.212743 14 C 3.358055 4.932368 2.872724 1.419281 1.972200 15 C 4.568288 3.634669 2.377222 2.479984 2.532453 16 C 5.066252 2.356941 3.646363 2.808157 2.468665 17 C 6.346744 1.366201 4.097401 4.193538 3.800253 18 C 7.099176 2.382231 3.640000 5.090288 4.827018 19 C 6.764272 3.637653 2.376615 4.916073 4.860916 20 C 5.593138 4.074680 1.391738 3.788011 3.897960 21 C 2.824099 5.833662 2.904960 2.403488 2.744532 22 C 1.786674 6.677112 4.212229 2.877026 3.059729 23 C 1.688179 8.416751 6.640435 4.451472 4.453627 24 C 2.573262 8.562808 6.099539 4.920374 4.968567 25 C 4.004754 9.795142 7.108486 6.384107 6.410484 26 C 4.683510 10.886356 8.458702 7.323788 7.325282 27 C 6.064342 12.067299 9.480328 8.668047 8.661848 28 C 6.779471 12.269520 9.347439 9.169922 9.174199 29 C 6.336529 11.318327 8.148620 8.445278 8.468744 30 C 5.030794 10.054953 6.941596 7.061078 7.098259 31 C 8.202978 13.582089 10.594805 10.595503 10.592899 32 H 8.341341 5.997100 5.522664 5.655284 6.151810 33 H 5.022140 6.198463 5.653383 2.812128 3.503357 34 H 4.774327 2.551609 4.550398 2.470013 1.947134 35 H 8.091793 2.598765 4.547310 6.131638 5.806307 36 H 3.768944 6.123102 2.237950 3.383355 3.701073 37 H 2.418053 9.182274 7.707067 5.224563 5.177198 38 H 4.387132 10.930481 8.835370 7.160388 7.152661 39 H 6.742092 12.928525 10.500113 9.443368 9.425004 40 H 7.172973 11.666706 8.287211 9.079865 9.109542 41 H 4.998614 9.378221 6.015080 6.645905 6.703671 42 H 4.943632 6.288560 2.368830 3.316059 4.085033 43 H 3.898081 6.772783 3.909718 2.534509 3.483577 6 7 8 9 10 6 N 0.000000 7 N 2.259951 0.000000 8 N 2.193077 1.362444 0.000000 9 N 8.041061 6.969487 6.041198 0.000000 10 N 15.581908 14.402016 13.539243 7.614991 0.000000 11 C 1.363614 1.320444 2.096457 8.055568 15.565791 12 C 1.321954 2.213169 1.350724 6.814798 14.322355 13 C 3.608489 2.451254 1.449989 4.665329 12.106105 14 C 4.401667 3.422553 2.509052 3.794148 11.400272 15 C 4.604548 3.371449 3.012256 4.676874 12.108949 16 C 4.642407 3.936301 3.646623 5.601275 12.953298 17 C 5.385296 4.575847 4.645070 6.634315 13.735096 18 C 6.068796 4.801069 5.135154 6.895948 13.736011 19 C 6.016908 4.328864 4.691256 6.189958 12.972219 20 C 5.314215 3.582368 3.656836 5.086933 12.177144 21 C 5.819631 4.646014 3.793783 2.382420 9.946541 22 C 6.773994 5.870038 4.858864 1.346032 8.917255 23 C 8.481621 7.997312 6.818163 2.305584 7.773584 24 C 8.894661 8.051068 7.007742 1.336500 6.860922 25 C 10.316646 9.363833 8.373248 2.444283 5.386468 26 C 11.284709 10.507071 9.435193 3.719027 4.832258 27 C 12.607052 11.736327 10.707911 4.867098 3.509980 28 C 13.043115 11.947993 11.034724 5.078993 2.585876 29 C 12.222072 10.961554 10.147638 4.239057 3.499844 30 C 10.855676 9.638648 8.797886 2.853930 4.824362 31 C 14.446476 13.301752 12.417660 6.478459 1.155908 32 H 2.156107 2.100606 3.137580 9.010281 16.491506 33 H 2.148743 3.240296 2.137891 6.603734 14.007035 34 H 4.468051 4.291461 3.774855 5.806308 13.176600 35 H 6.903699 5.693034 6.139873 7.824602 14.416907 36 H 6.331051 4.810214 4.209504 2.552131 9.739851 37 H 9.195191 8.892126 7.662421 3.339185 7.702472 38 H 11.109189 10.545345 9.389219 4.070551 5.630761 39 H 13.383483 12.623607 11.547129 5.824670 3.498786 40 H 12.736811 11.324200 10.614694 4.879030 3.479275 41 H 10.295294 8.923637 8.189378 2.505902 5.635494 42 H 4.210638 2.519745 2.057701 4.775671 11.983773 43 H 3.973928 3.246665 2.077421 4.523460 11.785041 11 12 13 14 15 11 C 0.000000 12 C 2.101124 0.000000 13 C 3.489858 2.532729 0.000000 14 C 4.373992 3.320601 1.560915 0.000000 15 C 4.281487 3.878664 2.590000 1.569606 0.000000 16 C 4.483643 4.121743 3.634376 2.575868 1.400867 17 C 5.015589 5.139249 4.777401 3.842876 2.397475 18 C 5.406014 5.881313 5.163562 4.381249 2.811653 19 C 5.214103 5.696492 4.485496 3.878073 2.437003 20 C 4.645570 4.757872 3.205007 2.600926 1.396135 21 C 5.728953 4.684505 2.499260 1.485228 2.448785 22 C 6.873656 5.542992 3.563506 2.578392 3.638060 23 C 8.854586 7.188089 5.629343 4.751412 5.873290 24 C 9.061466 7.619320 5.673079 4.810465 5.793042 25 C 10.427695 9.043222 6.994298 6.184453 7.075383 26 C 11.511485 9.984289 8.093010 7.312523 8.287129 27 C 12.783198 11.310087 9.333999 8.577406 9.489240 28 C 13.076328 11.776874 9.616691 8.872884 9.647905 29 C 12.139180 10.997240 8.717725 7.974527 8.634533 30 C 10.795853 9.630883 7.377783 6.599369 7.298651 31 C 14.451231 13.183777 10.990040 10.269051 11.004819 32 H 1.079535 3.142764 4.476342 5.328338 5.031958 33 H 3.158132 1.078179 2.865957 3.441240 4.278384 34 H 4.625881 3.907247 3.878324 2.811386 2.184763 35 H 6.193633 6.838056 6.234478 5.464459 3.895195 36 H 6.016889 5.295331 2.903318 2.197216 2.689010 37 H 9.676458 7.902586 6.542283 5.697943 6.834503 38 H 11.462424 9.798211 8.118816 7.351185 8.422844 39 H 13.631505 12.074539 10.199115 9.457366 10.418214 40 H 12.546866 11.552959 9.183975 8.472512 9.006025 41 H 10.123078 9.121880 6.773489 6.003263 6.568339 42 H 3.763190 3.337476 1.085876 2.189682 2.862143 43 H 4.117928 2.760256 1.090681 2.158882 3.513322 16 17 18 19 20 16 C 0.000000 17 C 1.385468 0.000000 18 C 2.437553 1.392568 0.000000 19 C 2.803862 2.388963 1.387476 0.000000 20 C 2.389329 2.708537 2.368879 1.365486 0.000000 21 C 3.562515 4.690776 5.008499 4.301485 3.028068 22 C 4.509694 5.673941 6.110868 5.515151 4.319785 23 C 6.458415 7.642942 8.257021 7.824762 6.694627 24 C 6.571600 7.648396 8.032520 7.430140 6.340666 25 C 7.883876 8.871821 9.137961 8.474476 7.462807 26 C 9.013550 10.042910 10.401979 9.802723 8.776034 27 C 10.244175 11.211125 11.481610 10.838847 9.868596 28 C 10.482688 11.344620 11.447122 10.715610 9.832071 29 C 9.534639 10.327565 10.316129 9.518949 8.683874 30 C 8.203220 9.051851 9.106527 8.328117 7.426302 31 C 11.845416 12.660288 12.703063 11.951822 11.119926 32 H 5.137385 5.421434 5.669655 5.545487 5.206075 33 H 4.456602 5.613022 6.499642 6.365080 5.342981 34 H 1.081353 2.124527 3.396916 3.883443 3.394076 35 H 3.401441 2.139559 1.087141 2.176428 3.373104 36 H 3.960466 4.869435 4.879410 3.935999 2.727084 37 H 7.314962 8.504756 9.196307 8.835339 7.720650 38 H 9.060179 10.161291 10.655453 10.140274 9.066445 39 H 11.126097 12.120485 12.451074 11.847692 10.862390 40 H 9.946595 10.639154 10.489054 9.631626 8.891748 41 H 7.537456 8.312297 8.252832 7.406171 6.551391 42 H 4.103304 5.060130 5.152963 4.228890 2.977668 43 H 4.490976 5.727230 6.197579 5.527792 4.211676 21 22 23 24 25 21 C 0.000000 22 C 1.379003 0.000000 23 C 3.797887 2.433843 0.000000 24 C 3.533622 2.233448 1.409882 0.000000 25 C 4.818147 3.620492 2.560295 1.474674 0.000000 26 C 6.030129 4.740421 3.022302 2.510313 1.403024 27 C 7.234736 6.002769 4.407689 3.782181 2.425053 28 C 7.441546 6.357032 5.225453 4.275163 2.800620 29 C 6.503104 5.577282 4.978657 3.765791 2.424455 30 C 5.134818 4.192430 3.805318 2.487183 1.403697 31 C 8.823512 7.772147 6.629338 5.705199 4.230668 32 H 6.659553 7.856605 9.894828 10.058721 11.406930 33 H 4.698264 5.309785 6.640216 7.243301 8.684785 34 H 3.892050 4.615648 6.267880 6.610924 7.985745 35 H 6.043953 7.106623 9.201286 8.945749 9.991481 36 H 1.083362 2.081936 4.459498 3.865638 4.930669 37 H 4.843320 3.495156 1.079401 2.240286 2.941482 38 H 6.204948 4.848912 2.715398 2.746756 2.167261 39 H 8.162911 6.885522 5.056759 4.654685 3.406018 40 H 6.988757 6.220549 5.922588 4.632036 3.405964 41 H 4.521001 3.816387 4.086654 2.682644 2.151563 42 H 2.709583 3.894186 6.105755 5.907260 7.103250 43 H 2.754279 3.458171 5.193776 5.356468 6.670114 26 27 28 29 30 26 C 0.000000 27 C 1.387135 0.000000 28 C 2.413157 1.402182 0.000000 29 C 2.792000 2.428910 1.403238 0.000000 30 C 2.418596 2.792752 2.413651 1.386176 0.000000 31 C 3.720072 2.452427 1.430049 2.454792 3.721182 32 H 12.522441 13.778885 14.024871 13.044393 11.713816 33 H 9.510692 10.862849 11.444738 10.775565 9.412192 34 H 9.000796 10.284986 10.662078 9.826928 8.477333 35 H 11.255405 12.290506 12.200608 11.049146 9.892490 36 H 6.252435 7.332092 7.335098 6.250039 4.946682 37 H 2.884606 4.215624 5.265227 5.302973 4.316990 38 H 1.082539 2.127650 3.385409 3.874371 3.408168 39 H 2.146367 1.082466 2.157630 3.409803 3.875210 40 H 3.874634 3.409433 2.158143 1.082642 2.145879 41 H 3.397624 3.874483 3.395490 2.142251 1.081748 42 H 8.285618 9.441440 9.576060 8.577903 7.291620 43 H 7.653808 8.908224 9.292516 8.506327 7.184839 31 32 33 34 35 31 C 0.000000 32 H 15.386852 0.000000 33 H 12.860914 4.170772 0.000000 34 H 12.050556 5.348330 4.027344 0.000000 35 H 13.414474 6.314285 7.481019 4.259557 0.000000 36 H 8.655667 6.856122 5.474502 4.525014 5.862633 37 H 6.595833 10.731437 7.249479 7.016146 10.124827 38 H 4.578193 12.502324 9.221456 8.920257 11.539207 39 H 2.674674 14.646138 11.560771 11.099016 13.263780 40 H 2.677203 13.403307 11.416906 10.338067 11.162064 41 H 4.594316 10.995225 9.014851 7.925904 9.021029 42 H 10.900519 4.607531 3.836057 4.577743 6.186211 43 H 10.666852 5.145536 2.754288 4.557871 7.276870 36 37 38 39 40 36 H 0.000000 37 H 5.536271 0.000000 38 H 6.598548 2.218729 0.000000 39 H 8.326337 4.654540 2.447612 0.000000 40 H 6.580731 6.325519 4.956971 4.303813 0.000000 41 H 4.155933 4.806687 4.303689 4.956944 2.471454 42 H 2.689853 7.080843 8.439596 10.358654 8.931278 43 H 3.299432 6.027755 7.595436 9.712389 9.053648 41 42 43 41 H 0.000000 42 H 6.584628 0.000000 43 H 6.707358 1.776746 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): 0.3066049 0.0580409 0.0547883 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 2788.3161235908 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.59D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.001528 -0.001654 0.002051 Rot= 1.000000 0.000070 -0.000009 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3347 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 948 577. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12565193 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000315592 -0.000023251 0.000033309 2 9 0.000041724 -0.000037848 0.000072625 3 9 -0.000120387 0.000104393 -0.000292454 4 8 -0.000028814 -0.000335817 0.000242972 5 1 0.000128453 0.000021643 -0.000066553 6 7 0.000005424 -0.000496948 -0.000159828 7 7 -0.000180297 0.000503492 0.000105780 8 7 0.000095986 0.000064653 -0.000394524 9 7 -0.000052405 0.000013780 -0.000414871 10 7 -0.000017346 -0.000562456 0.000382270 11 6 -0.000038155 -0.000200614 0.000737862 12 6 0.000034831 0.000065455 -0.000308248 13 6 0.000060575 0.000029172 0.000070096 14 6 -0.000016492 0.000141995 -0.000222202 15 6 -0.000135715 -0.000296800 -0.000136676 16 6 0.000127190 0.000192633 0.000000968 17 6 -0.000110548 -0.000337300 -0.000211735 18 6 0.000042005 0.000380569 0.000077326 19 6 0.000152046 -0.000085838 0.000060604 20 6 -0.000154205 0.000457138 0.000176440 21 6 0.000126002 -0.000007552 0.000023119 22 6 0.000169499 0.000095061 0.000179605 23 6 0.000232771 0.000094945 0.000087227 24 6 -0.000111162 -0.000296584 0.000139243 25 6 -0.000042529 0.000013201 0.000060163 26 6 0.000028017 -0.000221115 0.000002558 27 6 0.000010796 -0.000084407 0.000027757 28 6 0.000025819 -0.000762099 0.000275393 29 6 -0.000037717 0.000299057 0.000032517 30 6 0.000001192 0.000069911 0.000077088 31 6 0.000025041 0.001213025 -0.000742813 32 1 -0.000044519 -0.000048619 0.000121691 33 1 0.000040887 0.000093259 -0.000057864 34 1 -0.000067158 0.000058756 -0.000001996 35 1 0.000020717 -0.000070378 0.000043136 36 1 -0.000000488 -0.000070527 0.000024115 37 1 0.000028112 0.000038271 -0.000043596 38 1 -0.000027750 0.000112485 0.000022068 39 1 0.000014747 0.000023041 -0.000083742 40 1 0.000020044 -0.000066442 -0.000032918 41 1 -0.000024722 -0.000006107 0.000083224 42 1 0.000058305 -0.000085736 0.000065867 43 1 0.000035819 0.000010500 -0.000055001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213025 RMS 0.000226084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442128 RMS 0.000157806 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= 3.31D-06 DEPred=-1.86D-05 R=-1.78D-01 Trust test=-1.78D-01 RLast= 3.60D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 -1 1 0 Eigenvalues --- 0.00269 0.00656 0.00820 0.01035 0.01085 Eigenvalues --- 0.01153 0.01458 0.01511 0.01609 0.01688 Eigenvalues --- 0.01726 0.01756 0.01778 0.01973 0.02045 Eigenvalues --- 0.02054 0.02106 0.02115 0.02121 0.02136 Eigenvalues --- 0.02156 0.02157 0.02165 0.02184 0.02189 Eigenvalues --- 0.02192 0.02219 0.02259 0.02288 0.02308 Eigenvalues --- 0.02396 0.02447 0.02480 0.02491 0.02995 Eigenvalues --- 0.03397 0.04746 0.05446 0.06389 0.06787 Eigenvalues --- 0.07522 0.08277 0.09477 0.12618 0.12967 Eigenvalues --- 0.15596 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16015 0.16030 0.16057 Eigenvalues --- 0.16169 0.17046 0.19613 0.21479 0.22044 Eigenvalues --- 0.22158 0.22909 0.23051 0.23511 0.23671 Eigenvalues --- 0.23739 0.24002 0.24487 0.24857 0.24978 Eigenvalues --- 0.24991 0.24998 0.25071 0.25209 0.25731 Eigenvalues --- 0.25861 0.26281 0.26976 0.29257 0.30994 Eigenvalues --- 0.33505 0.34591 0.34859 0.35150 0.35189 Eigenvalues --- 0.35348 0.35523 0.35539 0.35561 0.35705 Eigenvalues --- 0.35710 0.36000 0.36035 0.36131 0.36592 Eigenvalues --- 0.38700 0.41009 0.41403 0.41514 0.42128 Eigenvalues --- 0.42277 0.43205 0.43600 0.44939 0.45181 Eigenvalues --- 0.45462 0.45940 0.46437 0.46699 0.47781 Eigenvalues --- 0.48375 0.48706 0.49731 0.50841 0.52625 Eigenvalues --- 0.52704 0.53282 0.53784 0.54309 0.55200 Eigenvalues --- 0.59434 0.63813 1.30721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.46983545D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33467 0.16938 0.24304 0.25291 Iteration 1 RMS(Cart)= 0.00548376 RMS(Int)= 0.00002959 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37632 0.00004 -0.00145 0.00250 0.00105 3.37737 R2 3.19020 -0.00002 -0.00091 0.00117 0.00026 3.19045 R3 2.58175 -0.00005 0.00088 -0.00142 -0.00054 2.58121 R4 2.63000 -0.00020 -0.00205 0.00352 0.00147 2.63148 R5 1.82455 -0.00012 -0.00007 -0.00007 -0.00014 1.82441 R6 2.68205 0.00029 -0.00033 0.00096 0.00063 2.68268 R7 2.57686 0.00011 0.00028 -0.00030 -0.00002 2.57684 R8 2.49813 -0.00037 0.00017 -0.00071 -0.00053 2.49760 R9 2.57465 -0.00032 -0.00071 0.00073 0.00002 2.57467 R10 2.49528 -0.00005 0.00000 -0.00006 -0.00006 2.49522 R11 2.55250 0.00014 -0.00035 0.00074 0.00040 2.55289 R12 2.74008 -0.00006 0.00084 -0.00154 -0.00069 2.73939 R13 2.54363 -0.00015 -0.00022 0.00020 -0.00002 2.54361 R14 2.52562 0.00028 0.00113 -0.00174 -0.00061 2.52501 R15 2.18435 0.00015 0.00021 -0.00026 -0.00005 2.18430 R16 2.04003 -0.00014 -0.00040 0.00035 -0.00005 2.03998 R17 2.03746 -0.00011 -0.00037 0.00039 0.00002 2.03748 R18 2.94970 0.00004 0.00066 -0.00090 -0.00024 2.94947 R19 2.05201 -0.00006 -0.00014 0.00003 -0.00011 2.05189 R20 2.06109 -0.00002 -0.00025 0.00030 0.00006 2.06115 R21 2.96613 0.00043 0.00373 -0.00489 -0.00117 2.96496 R22 2.80667 0.00007 -0.00139 0.00271 0.00131 2.80799 R23 2.64725 -0.00005 -0.00031 0.00036 0.00005 2.64731 R24 2.63831 0.00054 0.00103 -0.00051 0.00053 2.63884 R25 2.61816 -0.00004 -0.00036 0.00048 0.00012 2.61828 R26 2.04346 -0.00005 -0.00043 0.00063 0.00020 2.04366 R27 2.63157 0.00023 0.00032 -0.00013 0.00018 2.63175 R28 2.62195 -0.00006 0.00053 -0.00083 -0.00030 2.62165 R29 2.05440 -0.00007 -0.00017 0.00011 -0.00007 2.05433 R30 2.58039 -0.00015 0.00100 -0.00194 -0.00094 2.57945 R31 2.60594 0.00011 0.00072 -0.00124 -0.00052 2.60542 R32 2.04726 -0.00007 -0.00013 0.00000 -0.00013 2.04713 R33 2.66429 -0.00014 -0.00023 0.00037 0.00014 2.66443 R34 2.03977 -0.00006 -0.00018 0.00015 -0.00003 2.03974 R35 2.78673 0.00011 0.00016 -0.00003 0.00013 2.78686 R36 2.65133 0.00006 0.00030 -0.00037 -0.00007 2.65126 R37 2.65260 0.00012 -0.00016 0.00053 0.00037 2.65297 R38 2.62130 -0.00002 0.00019 -0.00043 -0.00024 2.62106 R39 2.04570 -0.00012 -0.00055 0.00063 0.00008 2.04578 R40 2.64974 0.00008 -0.00002 0.00019 0.00017 2.64991 R41 2.04557 -0.00008 -0.00038 0.00044 0.00005 2.04562 R42 2.65173 0.00002 0.00011 -0.00008 0.00003 2.65176 R43 2.70240 -0.00011 -0.00015 -0.00001 -0.00016 2.70224 R44 2.61949 -0.00010 0.00010 -0.00040 -0.00030 2.61919 R45 2.04590 -0.00007 -0.00038 0.00046 0.00008 2.04598 R46 2.04421 -0.00007 -0.00021 0.00015 -0.00006 2.04415 A1 1.55114 0.00006 0.00067 -0.00117 -0.00050 1.55065 A2 1.92206 0.00001 0.00017 -0.00029 -0.00011 1.92194 A3 1.79675 -0.00047 -0.00222 0.00227 0.00006 1.79681 A4 1.79367 -0.00053 -0.00212 0.00188 -0.00024 1.79344 A5 1.90791 0.00026 0.00117 -0.00113 0.00005 1.90796 A6 2.11628 -0.00022 -0.00012 -0.00040 -0.00051 2.11576 A7 2.25895 -0.00004 -0.00105 0.00151 0.00046 2.25942 A8 1.96752 0.00008 0.00023 -0.00039 -0.00016 1.96737 A9 2.00176 0.00059 0.00255 -0.00236 0.00019 2.00195 A10 2.15507 -0.00029 -0.00136 0.00141 0.00004 2.15511 A11 2.12633 -0.00031 -0.00119 0.00096 -0.00023 2.12610 A12 1.92468 0.00014 0.00061 -0.00067 -0.00006 1.92462 A13 2.21285 -0.00008 -0.00012 0.00001 -0.00011 2.21274 A14 2.14565 -0.00007 -0.00049 0.00066 0.00017 2.14582 A15 1.96928 -0.00014 -0.00034 0.00000 -0.00034 1.96894 A16 1.87810 0.00003 -0.00012 0.00075 0.00063 1.87872 A17 1.90036 0.00002 -0.00051 0.00028 -0.00023 1.90013 A18 1.92605 0.00006 0.00073 -0.00055 0.00017 1.92623 A19 1.87957 0.00008 0.00062 -0.00087 -0.00025 1.87933 A20 1.90999 -0.00006 -0.00042 0.00043 0.00001 1.90999 A21 1.82898 -0.00008 -0.00058 -0.00026 -0.00084 1.82814 A22 1.95556 0.00007 -0.00003 0.00037 0.00034 1.95590 A23 1.94894 -0.00004 0.00085 -0.00246 -0.00161 1.94733 A24 1.94870 0.00007 -0.00040 0.00212 0.00172 1.95042 A25 1.92402 -0.00003 -0.00151 0.00247 0.00096 1.92498 A26 1.85940 0.00001 0.00157 -0.00209 -0.00052 1.85887 A27 2.09707 -0.00018 -0.00281 0.00361 0.00080 2.09787 A28 2.13724 0.00036 0.00290 -0.00300 -0.00009 2.13715 A29 2.04820 -0.00019 -0.00005 -0.00062 -0.00067 2.04752 A30 2.07225 0.00019 0.00082 -0.00084 -0.00002 2.07223 A31 2.14336 -0.00005 -0.00132 0.00209 0.00077 2.14413 A32 2.06633 -0.00015 0.00069 -0.00154 -0.00084 2.06549 A33 2.05706 -0.00005 -0.00006 -0.00018 -0.00023 2.05683 A34 2.08433 0.00014 0.00071 -0.00075 -0.00004 2.08429 A35 2.14098 -0.00009 -0.00071 0.00101 0.00030 2.14129 A36 2.06790 0.00000 0.00069 -0.00095 -0.00026 2.06764 A37 2.07267 -0.00005 -0.00096 0.00137 0.00040 2.07307 A38 2.14156 0.00004 0.00031 -0.00047 -0.00015 2.14140 A39 2.07240 0.00009 -0.00045 0.00044 -0.00001 2.07239 A40 2.04227 0.00032 0.00191 -0.00214 -0.00022 2.04204 A41 2.07819 -0.00031 -0.00172 0.00115 -0.00057 2.07762 A42 2.16204 -0.00001 -0.00036 0.00112 0.00077 2.16281 A43 2.23981 0.00018 0.00160 -0.00243 -0.00083 2.23898 A44 2.03758 -0.00006 -0.00015 0.00031 0.00016 2.03774 A45 2.00579 -0.00012 -0.00145 0.00212 0.00067 2.00647 A46 1.95886 -0.00008 -0.00030 0.00047 0.00018 1.95904 A47 2.19543 0.00016 0.00094 -0.00127 -0.00033 2.19510 A48 2.12778 -0.00007 -0.00064 0.00085 0.00020 2.12799 A49 1.95494 0.00002 0.00000 0.00014 0.00016 1.95509 A50 2.09747 -0.00003 -0.00073 0.00107 0.00034 2.09781 A51 2.23075 0.00001 0.00070 -0.00123 -0.00052 2.23023 A52 1.99226 -0.00008 -0.00067 0.00096 0.00029 1.99255 A53 2.10696 0.00008 0.00029 -0.00016 0.00013 2.10709 A54 2.18390 0.00001 0.00037 -0.00078 -0.00041 2.18349 A55 2.11956 -0.00006 -0.00059 0.00065 0.00006 2.11962 A56 2.08634 0.00004 0.00019 -0.00014 0.00005 2.08639 A57 2.07728 0.00002 0.00041 -0.00051 -0.00011 2.07717 A58 2.10692 -0.00005 -0.00019 0.00019 -0.00001 2.10692 A59 2.10883 0.00004 0.00010 0.00002 0.00012 2.10896 A60 2.06739 0.00002 0.00009 -0.00021 -0.00011 2.06728 A61 2.09085 -0.00002 -0.00047 0.00061 0.00014 2.09099 A62 2.09805 -0.00002 0.00002 -0.00018 -0.00016 2.09789 A63 2.09428 0.00005 0.00045 -0.00043 0.00002 2.09430 A64 2.09346 0.00010 0.00080 -0.00092 -0.00012 2.09335 A65 2.09384 0.00023 -0.00020 0.00048 0.00029 2.09412 A66 2.09589 -0.00033 -0.00061 0.00043 -0.00017 2.09572 A67 2.09143 -0.00009 -0.00052 0.00053 0.00001 2.09144 A68 2.09333 0.00007 0.00052 -0.00050 0.00002 2.09334 A69 2.09843 0.00002 -0.00000 -0.00003 -0.00003 2.09840 A70 2.10641 0.00005 -0.00003 0.00011 0.00008 2.10649 A71 2.08311 0.00003 0.00059 -0.00072 -0.00013 2.08298 A72 2.09366 -0.00008 -0.00056 0.00061 0.00005 2.09371 A73 3.15756 -0.00144 -0.01189 -0.00753 -0.01941 3.13814 A74 3.14168 -0.00001 -0.00013 0.00058 0.00045 3.14213 D1 -0.00426 -0.00015 -0.00052 -0.00397 -0.00449 -0.00875 D2 3.08714 -0.00008 -0.00027 -0.00298 -0.00324 3.08390 D3 -0.00185 0.00014 -0.00000 0.00451 0.00451 0.00266 D4 3.13265 0.00005 0.00017 0.00151 0.00169 3.13433 D5 -2.82419 -0.00002 -0.01187 0.02228 0.01041 -2.81377 D6 -0.70811 0.00006 -0.01273 0.02489 0.01216 -0.69595 D7 1.37624 0.00009 -0.01016 0.02078 0.01062 1.38686 D8 0.00321 -0.00005 -0.00011 -0.00076 -0.00087 0.00234 D9 3.13657 0.00002 0.00054 -0.00044 0.00010 3.13667 D10 -0.00291 0.00002 0.00004 0.00012 0.00017 -0.00274 D11 3.13966 0.00004 0.00132 -0.00111 0.00021 3.13986 D12 0.00017 -0.00004 -0.00010 -0.00089 -0.00099 -0.00082 D13 -3.13233 -0.00003 -0.00070 0.00032 -0.00037 -3.13270 D14 -0.00213 0.00005 0.00013 0.00103 0.00117 -0.00096 D15 -3.13564 -0.00001 -0.00050 0.00072 0.00022 -3.13542 D16 0.00183 0.00001 0.00004 0.00049 0.00053 0.00237 D17 -3.14069 -0.00000 -0.00117 0.00167 0.00050 -3.14019 D18 3.13337 0.00000 0.00070 -0.00087 -0.00016 3.13320 D19 -0.00915 -0.00001 -0.00051 0.00031 -0.00020 -0.00935 D20 1.76785 -0.00003 0.00366 -0.00658 -0.00292 1.76493 D21 -0.36103 -0.00003 0.00305 -0.00640 -0.00336 -0.36439 D22 -2.42961 0.00000 0.00389 -0.00748 -0.00359 -2.43320 D23 -1.36264 -0.00002 0.00292 -0.00508 -0.00216 -1.36480 D24 2.79167 -0.00002 0.00231 -0.00491 -0.00260 2.78907 D25 0.72309 0.00001 0.00315 -0.00598 -0.00283 0.72026 D26 0.00952 0.00012 0.00093 0.00227 0.00320 0.01272 D27 -3.08411 0.00004 0.00063 0.00139 0.00202 -3.08208 D28 -0.01116 -0.00001 -0.00095 0.00122 0.00027 -0.01089 D29 -3.14045 -0.00004 -0.00045 -0.00053 -0.00098 -3.14143 D30 1.13229 0.00010 0.00146 0.00347 0.00494 1.13723 D31 -0.98830 0.00002 0.00208 0.00202 0.00410 -0.98420 D32 -3.05148 -0.00002 0.00136 0.00169 0.00304 -3.04844 D33 -3.04927 0.00009 0.00159 0.00404 0.00563 -3.04363 D34 1.11333 0.00001 0.00221 0.00259 0.00480 1.11813 D35 -0.94985 -0.00003 0.00149 0.00226 0.00374 -0.94611 D36 -0.96542 0.00011 0.00188 0.00371 0.00560 -0.95982 D37 -3.08601 0.00003 0.00250 0.00226 0.00476 -3.08125 D38 1.13400 -0.00001 0.00178 0.00193 0.00370 1.13770 D39 -0.02797 -0.00000 -0.00161 0.00011 -0.00150 -0.02947 D40 -3.12919 -0.00000 -0.00274 0.00030 -0.00244 -3.13163 D41 2.01759 -0.00000 -0.00262 0.00142 -0.00119 2.01639 D42 -1.08362 -0.00001 -0.00375 0.00161 -0.00214 -1.08576 D43 -2.16414 0.00000 -0.00370 0.00433 0.00063 -2.16350 D44 1.01784 -0.00000 -0.00483 0.00452 -0.00031 1.01752 D45 0.10480 -0.00011 0.00104 -0.00598 -0.00494 0.09986 D46 -3.03443 -0.00010 -0.00047 -0.00335 -0.00382 -3.03826 D47 -1.92078 0.00003 0.00217 -0.00571 -0.00353 -1.92432 D48 1.22316 0.00004 0.00066 -0.00308 -0.00241 1.22075 D49 2.24513 -0.00004 0.00256 -0.00840 -0.00584 2.23929 D50 -0.89410 -0.00003 0.00105 -0.00577 -0.00472 -0.89882 D51 -3.11961 -0.00001 -0.00082 0.00070 -0.00013 -3.11974 D52 -0.03258 0.00002 0.00365 -0.00566 -0.00201 -0.03459 D53 -0.01638 0.00001 0.00032 0.00046 0.00078 -0.01560 D54 3.07065 0.00003 0.00479 -0.00590 -0.00110 3.06955 D55 0.05644 0.00010 0.00541 -0.00550 -0.00010 0.05633 D56 -3.12548 -0.00002 0.00082 -0.00163 -0.00081 -3.12629 D57 -3.04585 0.00010 0.00436 -0.00541 -0.00106 -3.04690 D58 0.05542 -0.00002 -0.00022 -0.00154 -0.00176 0.05366 D59 3.13931 0.00002 0.00037 -0.00059 -0.00022 3.13909 D60 -0.04570 -0.00000 -0.00095 0.00159 0.00064 -0.04506 D61 0.04985 -0.00001 -0.00385 0.00538 0.00153 0.05138 D62 -3.13516 -0.00003 -0.00517 0.00756 0.00238 -3.13278 D63 -3.11493 -0.00001 0.00010 -0.00037 -0.00027 -3.11520 D64 0.07485 -0.00001 -0.00068 0.00074 0.00006 0.07491 D65 0.07074 0.00002 0.00146 -0.00260 -0.00114 0.06960 D66 -3.02267 0.00001 0.00068 -0.00148 -0.00081 -3.02348 D67 -0.03181 -0.00003 -0.00130 0.00149 0.00019 -0.03162 D68 3.05958 -0.00003 -0.00052 0.00038 -0.00014 3.05944 D69 3.06955 -0.00008 -0.00385 0.00443 0.00056 3.07011 D70 -0.03094 0.00004 0.00072 0.00055 0.00128 -0.02966 D71 0.06298 -0.00007 -0.00140 0.00052 -0.00088 0.06210 D72 -3.13335 0.00001 -0.00110 0.00159 0.00049 -3.13287 D73 -3.08093 -0.00008 0.00008 -0.00207 -0.00198 -3.08292 D74 0.00592 0.00000 0.00038 -0.00100 -0.00062 0.00530 D75 0.00779 -0.00011 0.00053 -0.00434 -0.00381 0.00398 D76 3.13645 -0.00008 0.00001 -0.00251 -0.00249 3.13396 D77 -3.12604 -0.00000 0.00034 -0.00107 -0.00073 -3.12676 D78 0.00262 0.00002 -0.00018 0.00077 0.00059 0.00321 D79 -3.01988 -0.00000 0.00294 -0.00579 -0.00285 -3.02273 D80 0.12055 -0.00001 0.00236 -0.00493 -0.00257 0.11798 D81 0.13544 -0.00003 0.00350 -0.00775 -0.00425 0.13119 D82 -3.00731 -0.00003 0.00292 -0.00689 -0.00397 -3.01128 D83 -3.14068 -0.00001 -0.00095 0.00142 0.00047 -3.14021 D84 0.00975 -0.00001 -0.00107 0.00146 0.00039 0.01014 D85 0.00206 0.00000 -0.00037 0.00057 0.00020 0.00226 D86 -3.13069 -0.00000 -0.00049 0.00061 0.00012 -3.13057 D87 3.13957 0.00001 0.00085 -0.00119 -0.00035 3.13923 D88 0.00048 0.00001 0.00108 -0.00156 -0.00048 0.00000 D89 -0.00315 -0.00000 0.00028 -0.00036 -0.00008 -0.00323 D90 3.14094 0.00000 0.00051 -0.00072 -0.00021 3.14073 D91 0.00006 -0.00000 0.00014 -0.00024 -0.00010 -0.00003 D92 -3.13900 -0.00000 0.00013 -0.00031 -0.00018 -3.13918 D93 3.13302 0.00000 0.00027 -0.00028 -0.00002 3.13300 D94 -0.00604 0.00000 0.00025 -0.00035 -0.00010 -0.00614 D95 -0.00115 -0.00000 0.00018 -0.00030 -0.00012 -0.00127 D96 3.14108 -0.00000 0.00033 -0.00063 -0.00030 3.14079 D97 3.13792 0.00000 0.00019 -0.00023 -0.00004 3.13788 D98 -0.00304 0.00000 0.00034 -0.00056 -0.00022 -0.00325 D99 0.00007 0.00000 -0.00027 0.00051 0.00024 0.00031 D100 3.14126 0.00000 -0.00026 0.00042 0.00016 3.14142 D101 3.14103 0.00000 -0.00042 0.00083 0.00041 3.14144 D102 -0.00097 0.00000 -0.00041 0.00075 0.00034 -0.00064 D103 0.00210 -0.00000 0.00004 -0.00018 -0.00014 0.00196 D104 3.14118 -0.00000 -0.00020 0.00019 -0.00001 3.14117 D105 -3.13909 -0.00000 0.00003 -0.00009 -0.00006 -3.13915 D106 -0.00001 -0.00000 -0.00021 0.00028 0.00007 0.00006 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.035899 0.001800 NO RMS Displacement 0.005486 0.001200 NO Predicted change in Energy=-1.432205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109765 5.343582 7.709864 2 9 0 -0.410371 7.462343 1.436760 3 9 0 2.937008 10.181081 4.790153 4 8 0 2.675655 5.924778 5.021009 5 1 0 1.739244 5.730848 4.888386 6 7 0 5.303141 6.032537 1.676728 7 7 0 4.964566 8.102892 2.517477 8 7 0 4.774910 7.159677 3.482183 9 7 0 1.863727 7.729211 8.746977 10 7 0 -0.029844 9.130323 15.992097 11 6 0 5.277360 7.378375 1.458834 12 6 0 4.981157 5.933190 2.954722 13 6 0 4.397631 7.530467 4.831842 14 6 0 2.875732 7.327262 5.112196 15 6 0 1.985630 8.117319 4.089821 16 6 0 1.149544 7.426909 3.202805 17 6 0 0.396327 8.153861 2.295114 18 6 0 0.396028 9.546140 2.262376 19 6 0 1.246319 10.227954 3.120737 20 6 0 2.019291 9.509498 3.986491 21 6 0 2.527030 7.842316 6.461675 22 6 0 2.164964 7.125400 7.582312 23 6 0 1.695643 5.507112 9.338412 24 6 0 1.609452 6.859222 9.728726 25 6 0 1.259297 7.330774 11.081464 26 6 0 1.127547 6.438691 12.156263 27 6 0 0.796036 6.898547 13.422131 28 6 0 0.589599 8.269290 13.633812 29 6 0 0.720392 9.170339 12.566048 30 6 0 1.053106 8.701342 11.304943 31 6 0 0.246706 8.747470 14.937105 32 1 0 5.499380 7.831468 0.504500 33 1 0 4.887566 5.024959 3.528173 34 1 0 1.103309 6.347278 3.160243 35 1 0 -0.300855 10.053921 1.600324 36 1 0 2.553809 8.916993 6.595384 37 1 0 1.522490 4.631335 9.945130 38 1 0 1.289906 5.377139 12.019393 39 1 0 0.698753 6.203070 14.245928 40 1 0 0.560846 10.228663 12.729452 41 1 0 1.154093 9.394026 10.480257 42 1 0 4.672873 8.570818 4.976434 43 1 0 4.950241 6.907581 5.536318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084636 0.000000 3 F 5.710555 5.462759 0.000000 4 O 2.808551 4.973379 4.270564 0.000000 5 H 2.871933 4.419575 4.609649 0.965434 0.000000 6 N 6.860834 5.894587 5.701090 4.254352 4.806988 7 N 6.536403 5.519801 3.687129 4.031249 4.653010 8 N 5.317375 5.582338 3.770617 2.880943 3.637887 9 N 2.612923 7.660418 4.777034 4.218773 4.347145 10 N 9.354824 14.655538 11.635715 11.745639 11.746425 11 C 7.297219 5.688394 4.942681 4.644448 5.195617 12 C 5.586045 5.806126 5.058847 3.095957 3.780211 13 C 4.277827 5.886264 3.026700 2.362038 3.210739 14 C 3.357017 4.932094 2.872586 1.419615 1.972367 15 C 4.562207 3.634357 2.377961 2.480016 2.528568 16 C 5.057257 2.356587 3.646940 2.809141 2.462834 17 C 6.336644 1.365917 4.097549 4.194597 3.794664 18 C 7.090381 2.382044 3.639971 5.091268 4.822511 19 C 6.757419 3.637169 2.376464 4.916437 4.857110 20 C 5.588071 4.073724 1.392517 3.788305 3.894873 21 C 2.824138 5.832879 2.903772 2.403032 2.748480 22 C 1.787230 6.671859 4.210629 2.874470 3.063209 23 C 1.688315 8.407992 6.638798 4.446891 4.455860 24 C 2.573574 8.555708 6.098087 4.916561 4.971817 25 C 4.004986 9.789045 7.107711 6.380596 6.414384 26 C 4.683427 10.877537 8.458086 7.319331 7.327841 27 C 6.064141 12.059122 9.479970 8.663721 8.664755 28 C 6.779664 12.264550 9.347491 9.166720 9.178663 29 C 6.336951 11.316224 8.148590 8.443005 8.474352 30 C 5.031468 10.052757 6.941268 7.059023 7.104000 31 C 8.203076 13.577283 10.594980 10.592278 10.597378 32 H 8.342441 5.994207 5.518447 5.657538 6.145704 33 H 5.030331 6.195400 5.655340 2.816165 3.501484 34 H 4.766488 2.550488 4.551605 2.472494 1.941875 35 H 8.082379 2.599043 4.546970 6.132741 5.801923 36 H 3.769417 6.124849 2.236877 3.383319 3.705250 37 H 2.418389 9.172945 7.705474 5.220130 5.179438 38 H 4.386951 10.919302 8.834745 7.155250 7.153900 39 H 6.741648 12.918619 10.499811 9.438471 9.427047 40 H 7.173523 11.667077 8.287393 9.078323 9.115990 41 H 4.999448 9.378901 6.014610 6.644865 6.710462 42 H 4.945322 6.292645 2.375052 3.315478 4.084037 43 H 3.903677 6.771285 3.914801 2.530847 3.480663 6 7 8 9 10 6 N 0.000000 7 N 2.260058 0.000000 8 N 2.192975 1.362454 0.000000 9 N 8.043426 6.968609 6.042964 0.000000 10 N 15.587393 14.407122 13.545002 7.618431 0.000000 11 C 1.363606 1.320412 2.096241 8.055619 15.570853 12 C 1.321671 2.213383 1.350934 6.818671 14.328466 13 C 3.608114 2.450586 1.449622 4.667810 12.112530 14 C 4.401258 3.420146 2.508367 3.794384 11.404633 15 C 4.601653 3.368462 3.011043 4.674889 12.114145 16 C 4.639564 3.934593 3.645922 5.598150 12.956025 17 C 5.381379 4.573932 4.644300 6.630243 13.738357 18 C 6.063675 4.797873 5.133980 6.892417 13.742616 19 C 6.012029 4.324948 4.689981 6.187041 12.980959 20 C 5.311115 3.579273 3.656422 5.084864 12.185127 21 C 5.820466 4.643941 3.794251 2.382303 9.951156 22 C 6.776315 5.869057 4.860459 1.346022 8.919719 23 C 8.484782 7.996817 6.819697 2.305596 7.770232 24 C 8.897271 8.050194 7.009258 1.336177 6.861123 25 C 10.319261 9.363069 8.374836 2.444160 5.386519 26 C 11.288101 10.507069 9.437306 3.718957 4.826807 27 C 12.610253 11.736208 10.709912 4.866933 3.502517 28 C 13.045782 11.947424 11.036469 5.079001 2.585845 29 C 12.223939 10.960212 10.148817 4.239029 3.507459 30 C 10.857617 9.637283 8.799098 2.854003 4.829723 31 C 14.449083 13.301160 12.419378 6.478371 1.155883 32 H 2.156102 2.100422 3.137316 9.009265 16.496212 33 H 2.148434 3.240541 2.138183 6.610030 14.013720 34 H 4.465252 4.290062 3.774161 5.805133 13.178994 35 H 6.897981 5.689670 6.138520 7.820763 14.423925 36 H 6.330252 4.806645 4.208737 2.552722 9.747769 37 H 9.199086 8.892111 7.664231 3.338990 7.695222 38 H 11.113341 10.546055 9.391840 4.070654 5.622322 39 H 13.387094 12.623908 11.549388 5.824495 3.485508 40 H 12.738114 11.322371 10.615507 4.879023 3.492867 41 H 10.296424 8.921469 8.189974 2.505883 5.643724 42 H 4.210484 2.520023 2.057795 4.776672 11.990556 43 H 3.973245 3.246902 2.076960 4.528794 11.792589 11 12 13 14 15 11 C 0.000000 12 C 2.100947 0.000000 13 C 3.489160 2.532859 0.000000 14 C 4.372354 3.321286 1.560790 0.000000 15 C 4.278272 3.877118 2.590895 1.568988 0.000000 16 C 4.481367 4.119951 3.635183 2.575933 1.400894 17 C 5.012507 5.136840 4.778498 3.842743 2.397539 18 C 5.401138 5.878449 5.165067 4.381077 2.812103 19 C 5.208773 5.693994 4.487213 3.877488 2.437311 20 C 4.641740 4.756803 3.207442 2.600550 1.396414 21 C 5.727825 4.686814 2.500551 1.485924 2.448353 22 C 6.873718 5.546792 3.565666 2.578258 3.635046 23 C 8.855398 7.192193 5.630620 4.750416 5.868984 24 C 9.061688 7.623192 5.674856 4.809873 5.789781 25 C 10.427948 9.047066 6.996198 6.184256 7.073138 26 C 11.512556 9.988704 8.095219 7.311949 8.283815 27 C 12.784091 11.314319 9.336160 8.576943 9.486441 28 C 13.076656 11.780752 9.618818 8.873092 9.646749 29 C 12.138669 11.000492 8.719473 7.975107 8.634587 30 C 10.795389 9.634232 7.379555 6.600013 7.298539 31 C 14.451494 13.187596 10.992162 10.269255 11.003841 32 H 1.079509 3.142547 4.475526 5.326219 5.028187 33 H 3.157954 1.078188 2.866559 3.443429 4.277776 34 H 4.623922 3.905306 3.879012 2.812823 2.185326 35 H 6.188299 6.834798 6.235887 5.464304 3.895643 36 H 6.014085 5.296179 2.903827 2.197891 2.690753 37 H 9.677939 7.907149 6.543480 5.697064 6.830171 38 H 11.464299 9.803203 8.121310 7.350319 8.418476 39 H 13.632856 12.079038 10.201407 9.456643 10.414745 40 H 12.545775 11.555760 9.185501 8.473454 9.007276 41 H 10.121771 9.124554 6.774805 6.004302 6.569560 42 H 3.763089 3.337580 1.085815 2.189653 2.865836 43 H 4.117588 2.759534 1.090711 2.158610 3.513507 16 17 18 19 20 16 C 0.000000 17 C 1.385532 0.000000 18 C 2.437896 1.392665 0.000000 19 C 2.803918 2.388724 1.387316 0.000000 20 C 2.389101 2.707862 2.368311 1.364989 0.000000 21 C 3.562340 4.690116 5.007824 4.300390 3.027182 22 C 4.505782 5.669240 6.106623 5.511389 4.316836 23 C 6.452094 7.635545 8.250638 7.819701 6.690807 24 C 6.566691 7.642405 8.027347 7.426018 6.337602 25 C 7.880010 8.866912 9.133969 8.471540 7.460768 26 C 9.007857 10.035874 10.396171 9.798641 8.773269 27 C 10.239081 11.204736 11.476493 10.835425 9.866343 28 C 10.479936 11.340933 11.444534 10.714121 9.831223 29 C 9.533837 10.326196 10.315623 9.518878 8.683949 30 C 8.202324 9.050310 9.105682 8.327611 7.426060 31 C 11.842838 12.656805 12.700745 11.950632 11.119294 32 H 5.134743 5.417691 5.663430 5.538625 5.201064 33 H 4.455113 5.610855 6.497480 6.363634 5.343047 34 H 1.081458 2.124150 3.396930 3.883511 3.394310 35 H 3.401881 2.139865 1.087106 2.176164 3.372427 36 H 3.962563 4.871285 4.881270 3.937172 2.728204 37 H 7.308439 8.497011 9.189610 8.830105 7.716779 38 H 9.052817 10.152353 10.647956 10.135008 9.062887 39 H 11.119873 12.112762 12.444809 11.843538 10.859666 40 H 9.947533 10.639892 10.490599 9.633135 8.892898 41 H 7.538626 8.313170 8.254173 7.407191 6.552168 42 H 4.107084 5.064798 5.158369 4.234500 2.983724 43 H 4.490020 5.726844 6.198511 5.529823 4.214546 21 22 23 24 25 21 C 0.000000 22 C 1.378727 0.000000 23 C 3.797367 2.433722 0.000000 24 C 3.532994 2.233055 1.409956 0.000000 25 C 4.817807 3.620286 2.560151 1.474744 0.000000 26 C 6.029681 4.740130 3.021731 2.510382 1.402985 27 C 7.234292 6.002409 4.407057 3.782120 2.424904 28 C 7.441471 6.356957 5.225268 4.275288 2.800677 29 C 6.503149 5.577291 4.978753 3.765911 2.424542 30 C 5.134941 4.192588 3.805681 2.487446 1.403892 31 C 8.823383 7.771988 6.629080 5.705240 4.230643 32 H 6.657546 7.855717 9.894899 10.057989 11.406189 33 H 4.702666 5.316057 6.646782 7.249649 8.690990 34 H 3.893787 4.613815 6.263107 6.607817 7.983567 35 H 6.043249 7.102160 9.194426 8.940150 9.987072 36 H 1.083293 2.082074 4.459590 3.865756 4.931203 37 H 4.842929 3.495145 1.079386 2.240061 2.940662 38 H 6.204499 4.848693 2.714623 2.746968 2.167334 39 H 8.162372 6.885074 5.055874 4.654570 3.405842 40 H 6.988959 6.220650 5.922834 4.632177 3.406092 41 H 4.521256 3.816623 4.087198 2.682794 2.151633 42 H 2.709483 3.894797 6.105493 5.907486 7.103632 43 H 2.757167 3.462847 5.197080 5.360923 6.674638 26 27 28 29 30 26 C 0.000000 27 C 1.387007 0.000000 28 C 2.413221 1.402270 0.000000 29 C 2.792060 2.428917 1.403252 0.000000 30 C 2.418652 2.792605 2.413533 1.386017 0.000000 31 C 3.720137 2.452636 1.429966 2.454610 3.720888 32 H 12.522633 13.778860 14.024139 13.042708 11.712199 33 H 9.517369 10.869285 11.450858 10.781127 9.417910 34 H 8.996518 10.281278 10.660848 9.827791 8.478224 35 H 11.248914 12.284733 12.197649 11.048563 9.891527 36 H 6.252966 7.332692 7.336015 6.250955 4.947582 37 H 2.882989 4.213968 5.264160 5.302370 4.316754 38 H 1.082583 2.127502 3.385456 3.874473 3.408348 39 H 2.146178 1.082494 2.157745 3.409860 3.875090 40 H 3.874737 3.409515 2.158202 1.082685 2.145753 41 H 3.397603 3.874305 3.395378 2.142114 1.081719 42 H 8.286450 9.442254 9.576755 8.578098 7.291760 43 H 7.658755 8.913112 9.297250 8.510511 7.189038 31 32 33 34 35 31 C 0.000000 32 H 15.386024 0.000000 33 H 12.866950 4.170540 0.000000 34 H 12.049447 5.346141 4.025481 0.000000 35 H 13.411799 6.307365 7.478420 4.259604 0.000000 36 H 8.656545 6.852271 5.477420 4.528529 5.864498 37 H 6.594695 10.732288 7.256446 7.011054 10.117550 38 H 4.578257 12.503446 9.228651 8.914064 11.530820 39 H 2.675077 14.646656 11.567384 11.094002 13.256680 40 H 2.677004 13.400937 11.422022 10.340657 11.163805 41 H 4.594004 10.992672 9.019925 7.928926 9.022502 42 H 10.901244 4.607380 3.836232 4.580881 6.191582 43 H 10.671609 5.145319 2.753333 4.556156 7.277740 36 37 38 39 40 36 H 0.000000 37 H 5.536360 0.000000 38 H 6.599083 2.216503 0.000000 39 H 8.326910 4.652500 2.447260 0.000000 40 H 6.581730 6.325132 4.957116 4.303965 0.000000 41 H 4.156803 4.806798 4.303808 4.956794 2.471323 42 H 2.689101 7.080422 8.440813 10.359699 8.931209 43 H 3.301854 6.030622 7.600696 9.717448 9.057458 41 42 43 41 H 0.000000 42 H 6.584189 0.000000 43 H 6.710863 1.776727 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): 0.3070434 0.0580273 0.0548030 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 2788.5668402080 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.61D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.002037 -0.001168 0.000429 Rot= 1.000000 -0.000005 -0.000020 -0.000129 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 933 581. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2471 2036. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12566459 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 0.000034099 0.000187627 0.000359545 2 9 -0.000079194 -0.000140873 -0.000044718 3 9 -0.000254352 -0.000145728 -0.000474661 4 8 -0.000089396 -0.000246510 0.000039902 5 1 0.000082207 -0.000015745 -0.000056266 6 7 0.000130602 -0.000457170 -0.000358897 7 7 0.000006067 0.000352601 0.000128252 8 7 0.000088434 0.000035282 -0.000553663 9 7 0.000107894 0.000064848 -0.000527910 10 7 -0.000074454 0.000186696 0.000141088 11 6 -0.000160995 -0.000126457 0.000574165 12 6 -0.000038452 0.000173580 -0.000019812 13 6 -0.000085930 0.000079702 0.000253384 14 6 -0.000090347 -0.000116160 0.000297859 15 6 -0.000180569 0.000042414 -0.000181201 16 6 0.000178712 0.000185240 -0.000075730 17 6 -0.000015119 -0.000207119 -0.000226294 18 6 -0.000010716 0.000180989 0.000083430 19 6 0.000013784 0.000213330 -0.000014645 20 6 0.000326215 0.000320524 0.000550203 21 6 0.000202296 -0.000105939 -0.000389506 22 6 -0.000074307 -0.000051179 0.000106408 23 6 -0.000101052 0.000077208 -0.000112906 24 6 0.000017739 -0.000401845 0.000462404 25 6 -0.000057041 0.000185845 0.000037372 26 6 0.000050188 -0.000229461 -0.000058750 27 6 -0.000049227 -0.000059041 0.000318316 28 6 -0.000010850 0.000044246 -0.000121991 29 6 -0.000043758 0.000232233 0.000059265 30 6 0.000067251 -0.000092242 -0.000114186 31 6 0.000127811 -0.000350764 -0.000152720 32 1 -0.000037117 -0.000058719 0.000092809 33 1 0.000039213 0.000110324 -0.000027084 34 1 -0.000084770 0.000096987 0.000057007 35 1 -0.000015228 -0.000104216 0.000019568 36 1 0.000015168 -0.000031551 0.000040445 37 1 0.000011936 0.000009822 -0.000075822 38 1 -0.000047074 0.000147516 0.000033625 39 1 0.000011934 0.000051623 -0.000081135 40 1 0.000023950 -0.000093076 -0.000037007 41 1 -0.000026176 0.000001738 0.000058176 42 1 0.000088424 -0.000008836 0.000016735 43 1 0.000002199 0.000062254 -0.000025052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574165 RMS 0.000184740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512300 RMS 0.000126620 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= -1.27D-05 DEPred=-1.43D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 3.5676D-01 1.0869D-01 Trust test= 8.84D-01 RLast= 3.62D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00267 0.00522 0.00803 0.01034 0.01084 Eigenvalues --- 0.01150 0.01456 0.01512 0.01609 0.01688 Eigenvalues --- 0.01741 0.01756 0.01778 0.01973 0.02049 Eigenvalues --- 0.02055 0.02115 0.02116 0.02121 0.02136 Eigenvalues --- 0.02156 0.02157 0.02179 0.02189 0.02192 Eigenvalues --- 0.02208 0.02246 0.02262 0.02287 0.02310 Eigenvalues --- 0.02397 0.02447 0.02481 0.02505 0.03308 Eigenvalues --- 0.03600 0.04748 0.05452 0.06730 0.06981 Eigenvalues --- 0.07703 0.08624 0.09485 0.12746 0.13000 Eigenvalues --- 0.15725 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16014 0.16050 0.16104 Eigenvalues --- 0.16151 0.17155 0.20257 0.22042 0.22113 Eigenvalues --- 0.22591 0.22995 0.23007 0.23553 0.23686 Eigenvalues --- 0.23813 0.24113 0.24675 0.24865 0.24980 Eigenvalues --- 0.24998 0.25020 0.25187 0.25558 0.25789 Eigenvalues --- 0.25981 0.26144 0.27008 0.29223 0.33357 Eigenvalues --- 0.33675 0.34589 0.34734 0.35158 0.35202 Eigenvalues --- 0.35329 0.35527 0.35546 0.35648 0.35702 Eigenvalues --- 0.35790 0.36007 0.36036 0.36136 0.36965 Eigenvalues --- 0.38569 0.41009 0.41320 0.41454 0.42189 Eigenvalues --- 0.42273 0.43147 0.44004 0.45169 0.45288 Eigenvalues --- 0.45736 0.46272 0.46461 0.47084 0.47839 Eigenvalues --- 0.48655 0.48744 0.49828 0.51180 0.51805 Eigenvalues --- 0.52701 0.53283 0.54200 0.54676 0.55715 Eigenvalues --- 0.59533 0.63494 1.30916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.18196520D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73544 0.10260 0.07635 0.09412 -0.00851 Iteration 1 RMS(Cart)= 0.00397698 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37737 -0.00010 -0.00057 0.00004 -0.00053 3.37685 R2 3.19045 -0.00013 -0.00026 0.00026 -0.00000 3.19045 R3 2.58121 0.00015 0.00035 -0.00024 0.00011 2.58132 R4 2.63148 -0.00051 -0.00057 -0.00116 -0.00172 2.62975 R5 1.82441 -0.00007 0.00004 -0.00008 -0.00004 1.82436 R6 2.68268 0.00026 -0.00030 0.00057 0.00028 2.68296 R7 2.57684 0.00011 0.00002 0.00015 0.00017 2.57701 R8 2.49760 -0.00009 0.00018 -0.00011 0.00007 2.49767 R9 2.57467 -0.00028 -0.00013 -0.00014 -0.00027 2.57440 R10 2.49522 -0.00001 0.00003 -0.00005 -0.00002 2.49520 R11 2.55289 -0.00001 -0.00016 0.00004 -0.00013 2.55277 R12 2.73939 0.00015 0.00033 0.00007 0.00040 2.73979 R13 2.54361 -0.00010 0.00005 -0.00037 -0.00031 2.54330 R14 2.52501 0.00050 0.00029 0.00067 0.00096 2.52597 R15 2.18430 0.00021 0.00004 0.00008 0.00012 2.18442 R16 2.03998 -0.00012 -0.00003 -0.00016 -0.00019 2.03979 R17 2.03748 -0.00011 -0.00005 -0.00014 -0.00020 2.03728 R18 2.94947 0.00004 0.00016 0.00001 0.00018 2.94964 R19 2.05189 0.00002 0.00003 0.00000 0.00003 2.05192 R20 2.06115 -0.00005 -0.00003 -0.00007 -0.00011 2.06104 R21 2.96496 0.00048 0.00071 0.00124 0.00194 2.96690 R22 2.80799 -0.00016 -0.00059 -0.00031 -0.00090 2.80709 R23 2.64731 -0.00003 0.00000 -0.00018 -0.00018 2.64713 R24 2.63884 0.00030 -0.00015 0.00054 0.00039 2.63923 R25 2.61828 -0.00004 -0.00008 -0.00004 -0.00011 2.61816 R26 2.04366 -0.00009 -0.00012 -0.00011 -0.00024 2.04342 R27 2.63175 0.00016 -0.00012 0.00050 0.00038 2.63214 R28 2.62165 0.00016 0.00028 -0.00039 -0.00011 2.62153 R29 2.05433 -0.00005 0.00002 -0.00013 -0.00011 2.05422 R30 2.57945 0.00019 0.00050 -0.00014 0.00036 2.57981 R31 2.60542 0.00028 0.00025 0.00037 0.00062 2.60603 R32 2.04713 -0.00003 0.00005 -0.00005 -0.00000 2.04712 R33 2.66443 -0.00014 0.00001 -0.00054 -0.00053 2.66390 R34 2.03974 -0.00005 -0.00000 -0.00010 -0.00010 2.03964 R35 2.78686 0.00009 -0.00003 0.00016 0.00013 2.78700 R36 2.65126 0.00012 0.00005 0.00013 0.00019 2.65144 R37 2.65297 -0.00005 -0.00017 0.00005 -0.00012 2.65285 R38 2.62106 0.00009 0.00013 -0.00001 0.00012 2.62119 R39 2.04578 -0.00016 -0.00009 -0.00021 -0.00030 2.04549 R40 2.64991 -0.00004 -0.00008 0.00005 -0.00003 2.64988 R41 2.04562 -0.00010 -0.00005 -0.00014 -0.00020 2.04542 R42 2.65176 0.00006 -0.00001 0.00007 0.00007 2.65183 R43 2.70224 -0.00008 0.00006 -0.00017 -0.00011 2.70213 R44 2.61919 0.00004 0.00014 -0.00005 0.00008 2.61927 R45 2.04598 -0.00010 -0.00007 -0.00013 -0.00020 2.04578 R46 2.04415 -0.00004 0.00001 -0.00010 -0.00009 2.04406 A1 1.55065 0.00023 0.00032 0.00007 0.00039 1.55104 A2 1.92194 0.00006 0.00011 0.00003 0.00014 1.92208 A3 1.79681 -0.00047 -0.00038 -0.00066 -0.00104 1.79577 A4 1.79344 -0.00038 -0.00026 -0.00060 -0.00086 1.79257 A5 1.90796 0.00020 0.00015 0.00025 0.00040 1.90835 A6 2.11576 -0.00006 0.00011 -0.00011 0.00000 2.11577 A7 2.25942 -0.00014 -0.00026 -0.00014 -0.00040 2.25902 A8 1.96737 0.00017 0.00016 0.00015 0.00031 1.96768 A9 2.00195 0.00048 0.00036 0.00077 0.00112 2.00307 A10 2.15511 -0.00025 -0.00023 -0.00041 -0.00065 2.15446 A11 2.12610 -0.00023 -0.00012 -0.00036 -0.00048 2.12562 A12 1.92462 0.00017 0.00013 0.00025 0.00038 1.92500 A13 2.21274 -0.00006 -0.00004 0.00005 0.00001 2.21275 A14 2.14582 -0.00011 -0.00010 -0.00030 -0.00039 2.14543 A15 1.96894 -0.00005 0.00004 -0.00004 -0.00000 1.96894 A16 1.87872 -0.00002 -0.00038 0.00007 -0.00031 1.87842 A17 1.90013 0.00002 0.00017 -0.00004 0.00013 1.90026 A18 1.92623 0.00007 -0.00009 0.00038 0.00028 1.92651 A19 1.87933 0.00003 0.00029 -0.00001 0.00028 1.87961 A20 1.90999 -0.00005 -0.00002 -0.00038 -0.00040 1.90959 A21 1.82814 0.00006 0.00036 -0.00016 0.00020 1.82834 A22 1.95590 0.00001 0.00005 0.00030 0.00035 1.95626 A23 1.94733 0.00004 0.00067 0.00018 0.00084 1.94818 A24 1.95042 -0.00006 -0.00072 -0.00019 -0.00091 1.94951 A25 1.92498 -0.00015 -0.00064 -0.00033 -0.00098 1.92400 A26 1.85887 0.00009 0.00025 0.00018 0.00044 1.85931 A27 2.09787 -0.00019 -0.00041 -0.00045 -0.00086 2.09701 A28 2.13715 0.00027 0.00024 0.00042 0.00066 2.13781 A29 2.04752 -0.00008 0.00016 0.00002 0.00019 2.04771 A30 2.07223 0.00025 0.00006 0.00065 0.00072 2.07295 A31 2.14413 -0.00010 -0.00032 -0.00033 -0.00065 2.14349 A32 2.06549 -0.00014 0.00031 -0.00028 0.00003 2.06552 A33 2.05683 -0.00003 0.00007 0.00001 0.00008 2.05691 A34 2.08429 0.00018 0.00006 0.00050 0.00056 2.08486 A35 2.14129 -0.00015 -0.00015 -0.00054 -0.00070 2.14059 A36 2.06764 0.00007 0.00027 -0.00039 -0.00013 2.06751 A37 2.07307 -0.00013 -0.00031 -0.00003 -0.00034 2.07273 A38 2.14140 0.00006 0.00005 0.00043 0.00048 2.14188 A39 2.07239 -0.00001 -0.00028 0.00120 0.00091 2.07331 A40 2.04204 0.00021 0.00009 0.00098 0.00107 2.04311 A41 2.07762 -0.00014 0.00001 -0.00004 -0.00003 2.07759 A42 2.16281 -0.00007 -0.00011 -0.00101 -0.00111 2.16169 A43 2.23898 0.00044 0.00051 0.00082 0.00133 2.24030 A44 2.03774 -0.00018 -0.00015 -0.00014 -0.00030 2.03744 A45 2.00647 -0.00026 -0.00036 -0.00067 -0.00103 2.00544 A46 1.95904 -0.00021 -0.00019 -0.00012 -0.00031 1.95874 A47 2.19510 0.00033 0.00029 0.00043 0.00072 2.19581 A48 2.12799 -0.00012 -0.00009 -0.00034 -0.00042 2.12756 A49 1.95509 -0.00001 -0.00007 0.00002 -0.00005 1.95505 A50 2.09781 -0.00005 -0.00017 -0.00025 -0.00042 2.09740 A51 2.23023 0.00006 0.00023 0.00024 0.00047 2.23070 A52 1.99255 -0.00018 -0.00022 -0.00012 -0.00034 1.99221 A53 2.10709 0.00007 0.00003 -0.00005 -0.00002 2.10707 A54 2.18349 0.00010 0.00019 0.00016 0.00035 2.18384 A55 2.11962 -0.00002 -0.00004 -0.00017 -0.00021 2.11941 A56 2.08639 -0.00001 -0.00003 0.00011 0.00009 2.08647 A57 2.07717 0.00003 0.00007 0.00006 0.00013 2.07730 A58 2.10692 -0.00000 -0.00002 -0.00000 -0.00002 2.10690 A59 2.10896 0.00002 -0.00003 0.00004 0.00001 2.10897 A60 2.06728 -0.00002 0.00005 -0.00004 0.00001 2.06729 A61 2.09099 -0.00009 -0.00009 -0.00016 -0.00025 2.09074 A62 2.09789 0.00003 0.00007 -0.00001 0.00006 2.09794 A63 2.09430 0.00006 0.00002 0.00017 0.00019 2.09450 A64 2.09335 0.00011 0.00011 0.00023 0.00034 2.09369 A65 2.09412 -0.00011 -0.00007 -0.00013 -0.00020 2.09392 A66 2.09572 0.00000 -0.00004 -0.00010 -0.00014 2.09558 A67 2.09144 -0.00005 -0.00005 -0.00015 -0.00020 2.09125 A68 2.09334 0.00005 0.00003 0.00019 0.00022 2.09356 A69 2.09840 -0.00000 0.00002 -0.00005 -0.00002 2.09837 A70 2.10649 -0.00000 -0.00002 0.00002 -0.00001 2.10649 A71 2.08298 0.00005 0.00009 0.00015 0.00024 2.08322 A72 2.09371 -0.00004 -0.00007 -0.00017 -0.00024 2.09347 A73 3.13814 0.00029 0.00222 0.00071 0.00293 3.14107 A74 3.14213 -0.00004 -0.00010 -0.00101 -0.00111 3.14102 D1 -0.00875 0.00006 -0.00027 0.00175 0.00148 -0.00727 D2 3.08390 0.00004 0.00004 0.00113 0.00117 3.08507 D3 0.00266 -0.00007 0.00023 -0.00202 -0.00179 0.00087 D4 3.13433 -0.00002 -0.00006 -0.00051 -0.00057 3.13376 D5 -2.81377 0.00001 -0.00493 0.00096 -0.00397 -2.81774 D6 -0.69595 -0.00002 -0.00555 0.00080 -0.00475 -0.70070 D7 1.38686 0.00013 -0.00473 0.00136 -0.00337 1.38349 D8 0.00234 0.00002 -0.00006 0.00033 0.00026 0.00261 D9 3.13667 0.00001 0.00012 0.00007 0.00019 3.13686 D10 -0.00274 -0.00000 0.00008 -0.00003 0.00005 -0.00270 D11 3.13986 0.00002 0.00014 0.00040 0.00054 3.14040 D12 -0.00082 0.00002 0.00003 0.00042 0.00045 -0.00037 D13 -3.13270 0.00002 -0.00017 0.00039 0.00022 -3.13249 D14 -0.00096 -0.00002 0.00002 -0.00047 -0.00045 -0.00141 D15 -3.13542 -0.00002 -0.00016 -0.00022 -0.00037 -3.13580 D16 0.00237 -0.00001 -0.00008 -0.00025 -0.00032 0.00205 D17 -3.14019 -0.00003 -0.00013 -0.00067 -0.00080 -3.14099 D18 3.13320 -0.00001 0.00015 -0.00022 -0.00006 3.13314 D19 -0.00935 -0.00002 0.00010 -0.00064 -0.00054 -0.00989 D20 1.76493 0.00000 0.00093 0.00029 0.00123 1.76616 D21 -0.36439 -0.00003 0.00129 -0.00020 0.00109 -0.36330 D22 -2.43320 0.00002 0.00144 0.00023 0.00167 -2.43153 D23 -1.36480 -0.00001 0.00068 0.00026 0.00094 -1.36386 D24 2.78907 -0.00004 0.00104 -0.00024 0.00080 2.78987 D25 0.72026 0.00001 0.00118 0.00020 0.00138 0.72164 D26 0.01272 -0.00003 0.00023 -0.00096 -0.00073 0.01200 D27 -3.08208 -0.00002 -0.00007 -0.00039 -0.00047 -3.08255 D28 -0.01089 -0.00002 -0.00006 -0.00060 -0.00066 -0.01155 D29 -3.14143 0.00000 -0.00004 0.00011 0.00007 -3.14136 D30 1.13723 0.00002 0.00102 0.00087 0.00189 1.13912 D31 -0.98420 0.00001 0.00113 0.00071 0.00184 -0.98236 D32 -3.04844 0.00003 0.00168 0.00082 0.00250 -3.04594 D33 -3.04363 0.00001 0.00049 0.00120 0.00170 -3.04193 D34 1.11813 -0.00001 0.00061 0.00104 0.00165 1.11977 D35 -0.94611 0.00001 0.00116 0.00115 0.00231 -0.94381 D36 -0.95982 0.00001 0.00059 0.00095 0.00154 -0.95828 D37 -3.08125 -0.00001 0.00070 0.00079 0.00149 -3.07976 D38 1.13770 0.00001 0.00125 0.00090 0.00215 1.13985 D39 -0.02947 0.00004 0.00024 -0.00068 -0.00044 -0.02991 D40 -3.13163 0.00006 0.00066 -0.00069 -0.00004 -3.13166 D41 2.01639 0.00008 0.00025 -0.00081 -0.00056 2.01584 D42 -1.08576 0.00011 0.00067 -0.00082 -0.00015 -1.08591 D43 -2.16350 -0.00007 -0.00079 -0.00121 -0.00200 -2.16550 D44 1.01752 -0.00005 -0.00037 -0.00122 -0.00159 1.01594 D45 0.09986 -0.00002 0.00138 0.00010 0.00148 0.10133 D46 -3.03826 -0.00003 0.00107 -0.00039 0.00068 -3.03757 D47 -1.92432 -0.00003 0.00093 0.00039 0.00132 -1.92299 D48 1.22075 -0.00004 0.00063 -0.00010 0.00053 1.22128 D49 2.23929 0.00007 0.00201 0.00070 0.00271 2.24201 D50 -0.89882 0.00006 0.00171 0.00021 0.00192 -0.89690 D51 -3.11974 -0.00001 0.00008 -0.00036 -0.00028 -3.12002 D52 -0.03459 0.00005 0.00121 0.00066 0.00188 -0.03272 D53 -0.01560 -0.00002 -0.00031 -0.00034 -0.00066 -0.01625 D54 3.06955 0.00004 0.00082 0.00068 0.00150 3.07105 D55 0.05633 0.00013 0.00057 0.00237 0.00295 0.05928 D56 -3.12629 0.00001 0.00022 0.00051 0.00074 -3.12555 D57 -3.04690 0.00016 0.00099 0.00238 0.00337 -3.04353 D58 0.05366 0.00003 0.00064 0.00051 0.00116 0.05482 D59 3.13909 0.00004 0.00035 0.00025 0.00060 3.13969 D60 -0.04506 -0.00002 -0.00029 -0.00046 -0.00075 -0.04581 D61 0.05138 -0.00002 -0.00071 -0.00073 -0.00144 0.04993 D62 -3.13278 -0.00007 -0.00135 -0.00144 -0.00279 -3.13557 D63 -3.11520 -0.00001 -0.00006 0.00034 0.00028 -3.11492 D64 0.07491 -0.00003 -0.00028 0.00016 -0.00012 0.07479 D65 0.06960 0.00005 0.00059 0.00107 0.00166 0.07126 D66 -3.02348 0.00003 0.00037 0.00089 0.00126 -3.02222 D67 -0.03162 -0.00005 -0.00027 -0.00088 -0.00115 -0.03277 D68 3.05944 -0.00003 -0.00005 -0.00071 -0.00076 3.05868 D69 3.07011 -0.00012 -0.00070 -0.00177 -0.00247 3.06764 D70 -0.02966 0.00000 -0.00035 0.00010 -0.00024 -0.02990 D71 0.06210 0.00002 -0.00018 -0.00003 -0.00022 0.06188 D72 -3.13287 -0.00000 0.00015 -0.00070 -0.00055 -3.13342 D73 -3.08292 0.00003 0.00011 0.00045 0.00057 -3.08235 D74 0.00530 0.00001 0.00045 -0.00021 0.00023 0.00554 D75 0.00398 0.00007 -0.00015 0.00197 0.00182 0.00580 D76 3.13396 0.00004 -0.00018 0.00123 0.00105 3.13501 D77 -3.12676 0.00001 0.00017 0.00033 0.00050 -3.12627 D78 0.00321 -0.00001 0.00014 -0.00041 -0.00028 0.00294 D79 -3.02273 -0.00003 0.00150 -0.00077 0.00073 -3.02199 D80 0.11798 -0.00003 0.00128 -0.00089 0.00039 0.11837 D81 0.13119 0.00000 0.00153 0.00002 0.00156 0.13275 D82 -3.01128 -0.00000 0.00131 -0.00010 0.00121 -3.01007 D83 -3.14021 -0.00001 -0.00029 -0.00020 -0.00049 -3.14070 D84 0.01014 -0.00002 -0.00028 -0.00028 -0.00056 0.00958 D85 0.00226 -0.00000 -0.00007 -0.00008 -0.00015 0.00211 D86 -3.13057 -0.00001 -0.00006 -0.00016 -0.00022 -3.13079 D87 3.13923 0.00001 0.00024 0.00018 0.00042 3.13964 D88 -0.00000 0.00001 0.00033 0.00021 0.00053 0.00053 D89 -0.00323 0.00000 0.00002 0.00006 0.00008 -0.00315 D90 3.14073 0.00001 0.00011 0.00009 0.00020 3.14093 D91 -0.00003 0.00000 0.00004 0.00004 0.00008 0.00004 D92 -3.13918 0.00000 0.00007 0.00000 0.00007 -3.13911 D93 3.13300 0.00001 0.00003 0.00012 0.00014 3.13315 D94 -0.00614 0.00001 0.00006 0.00008 0.00014 -0.00600 D95 -0.00127 0.00000 0.00005 0.00001 0.00006 -0.00121 D96 3.14079 0.00000 0.00014 0.00006 0.00020 3.14099 D97 3.13788 0.00000 0.00002 0.00005 0.00007 3.13795 D98 -0.00325 0.00001 0.00011 0.00010 0.00021 -0.00304 D99 0.00031 -0.00000 -0.00010 -0.00003 -0.00013 0.00019 D100 3.14142 0.00000 -0.00007 0.00001 -0.00006 3.14136 D101 3.14144 -0.00001 -0.00019 -0.00008 -0.00026 3.14118 D102 -0.00064 -0.00000 -0.00016 -0.00004 -0.00020 -0.00083 D103 0.00196 0.00000 0.00006 -0.00001 0.00005 0.00201 D104 3.14117 -0.00000 -0.00002 -0.00004 -0.00006 3.14111 D105 -3.13915 -0.00000 0.00004 -0.00005 -0.00002 -3.13916 D106 0.00006 -0.00001 -0.00005 -0.00008 -0.00013 -0.00007 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.019618 0.001800 NO RMS Displacement 0.003976 0.001200 NO Predicted change in Energy=-5.889476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108772 5.339522 7.712857 2 9 0 -0.406018 7.462394 1.430671 3 9 0 2.936594 10.180102 4.789702 4 8 0 2.673500 5.921183 5.018325 5 1 0 1.736788 5.727280 4.887985 6 7 0 5.302997 6.039058 1.673997 7 7 0 4.966303 8.107745 2.521937 8 7 0 4.774263 7.161224 3.482724 9 7 0 1.862889 7.725751 8.747021 10 7 0 -0.026430 9.138383 15.990754 11 6 0 5.278892 7.385873 1.461444 12 6 0 4.979553 5.936322 2.951396 13 6 0 4.395932 7.527443 4.833566 14 6 0 2.873664 7.323638 5.111993 15 6 0 1.985170 8.116378 4.088717 16 6 0 1.151252 7.426850 3.199124 17 6 0 0.398933 8.153842 2.290814 18 6 0 0.397091 9.546384 2.260775 19 6 0 1.246135 10.227300 3.120984 20 6 0 2.018925 9.508901 3.987247 21 6 0 2.524825 7.837421 6.461398 22 6 0 2.163455 7.120903 7.582915 23 6 0 1.693327 5.504499 9.340922 24 6 0 1.608546 6.856686 9.730261 25 6 0 1.258991 7.330012 11.082612 26 6 0 1.128198 6.439078 12.158610 27 6 0 0.797817 6.900411 13.424309 28 6 0 0.591562 8.271435 13.634248 29 6 0 0.721212 9.171364 12.565353 30 6 0 1.052874 8.700783 11.304513 31 6 0 0.250103 8.751178 14.937277 32 1 0 5.502255 7.841849 0.508911 33 1 0 4.884607 5.026629 3.522101 34 1 0 1.104837 6.347348 3.156665 35 1 0 -0.299801 10.054309 1.598940 36 1 0 2.551373 8.912039 6.595602 37 1 0 1.519667 4.629045 9.947866 38 1 0 1.290339 5.377517 12.022806 39 1 0 0.701328 6.206000 14.248961 40 1 0 0.561742 10.229783 12.727518 41 1 0 1.152903 9.392580 10.479032 42 1 0 4.671577 8.567198 4.981759 43 1 0 4.948057 6.902359 5.536386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092011 0.000000 3 F 5.715010 5.462790 0.000000 4 O 2.813850 4.972929 4.273157 0.000000 5 H 2.875523 4.422133 4.612680 0.965410 0.000000 6 N 6.867333 5.888798 5.696992 4.255899 4.810901 7 N 6.540198 5.519889 3.682001 4.033602 4.657742 8 N 5.321416 5.580048 3.768135 2.882530 3.641045 9 N 2.612287 7.664612 4.778813 4.220987 4.347637 10 N 9.354892 14.661140 11.633068 11.748795 11.748022 11 C 7.301875 5.685508 4.936737 4.645943 5.199867 12 C 5.591876 5.800506 5.055958 3.096822 3.782803 13 C 4.278834 5.885801 3.027901 2.362409 3.211634 14 C 3.359504 4.932312 2.875276 1.419760 1.972568 15 C 4.567341 3.634650 2.378139 2.481300 2.531464 16 C 5.064343 2.356646 3.646612 2.809584 2.466503 17 C 6.343698 1.365977 4.097547 4.194966 3.797809 18 C 7.095966 2.382660 3.639525 5.091974 4.825201 19 C 6.761643 3.637509 2.375816 4.917308 4.859342 20 C 5.592134 4.074876 1.391604 3.789896 3.897638 21 C 2.824668 5.834269 2.907280 2.403441 2.747603 22 C 1.786950 6.675995 4.214081 2.876907 3.063800 23 C 1.688315 8.415027 6.642333 4.451877 4.458718 24 C 2.573311 8.562040 6.100650 4.920531 4.973895 25 C 4.004925 9.795393 7.109014 6.384450 6.416419 26 C 4.683510 10.885296 8.459691 7.323923 7.330690 27 C 6.064293 12.066995 9.480885 8.668196 8.667567 28 C 6.779446 12.270981 9.347094 9.170183 9.180488 29 C 6.336801 11.321324 8.147775 8.445871 8.475558 30 C 5.031201 10.057571 6.941150 7.061782 7.105019 31 C 8.202822 13.583808 10.593977 10.595628 10.599172 32 H 8.347108 5.991771 5.511371 5.659119 6.150320 33 H 5.036427 6.188517 5.653304 2.815654 3.502187 34 H 4.773100 2.550503 4.551060 2.471457 1.944560 35 H 8.087671 2.599542 4.546541 6.133143 5.804196 36 H 3.769221 6.125695 2.240012 3.383479 3.704347 37 H 2.418075 9.180345 7.708993 5.225067 5.182244 38 H 4.387133 10.927839 8.837012 7.160410 7.157327 39 H 6.741834 12.927231 10.500833 9.443263 9.430229 40 H 7.173198 11.671064 8.285609 9.080485 9.116553 41 H 4.999268 9.382360 6.014168 6.646964 6.710823 42 H 4.944164 6.293869 2.376660 3.315877 4.084962 43 H 3.903976 6.770278 3.917540 2.530751 3.480443 6 7 8 9 10 6 N 0.000000 7 N 2.260936 0.000000 8 N 2.193241 1.362311 0.000000 9 N 8.044063 6.966259 6.042154 0.000000 10 N 15.587756 14.401341 13.542770 7.618183 0.000000 11 C 1.363697 1.320400 2.095397 8.053833 15.566585 12 C 1.321710 2.213524 1.350866 6.819452 14.329617 13 C 3.608453 2.450653 1.449836 4.665915 12.109304 14 C 4.401321 3.420870 2.508620 3.794310 11.404002 15 C 4.599360 3.367793 3.009749 4.676253 12.114021 16 C 4.635619 3.934058 3.643789 5.601333 12.959246 17 C 5.376116 4.573446 4.642139 6.633931 13.741856 18 C 6.059171 4.797455 5.132424 6.894538 13.742567 19 C 6.007767 4.323311 4.688216 6.187926 12.978295 20 C 5.308113 3.577346 3.654863 5.085216 12.182157 21 C 5.819927 4.642547 3.793378 2.382164 9.950378 22 C 6.778084 5.868842 4.861020 1.345855 8.919506 23 C 8.491008 7.999239 6.823151 2.305522 7.770646 24 C 8.900610 8.049820 7.010437 1.336684 6.860981 25 C 10.321946 9.361313 8.375197 2.444644 5.386313 26 C 11.292301 10.506234 9.438553 3.719440 4.827498 27 C 12.613817 11.734378 10.710521 4.867503 3.503505 28 C 13.047172 11.943558 11.035442 5.079274 2.585853 29 C 12.223982 10.955468 10.147021 4.239444 3.506198 30 C 10.857954 9.633289 8.797691 2.854396 4.828793 31 C 14.449980 13.296511 12.417841 6.478568 1.155946 32 H 2.155733 2.100052 3.136365 9.006938 16.490446 33 H 2.148384 3.240414 2.137808 6.611795 14.017564 34 H 4.462947 4.291013 3.772718 5.807471 13.182696 35 H 6.893418 5.689717 6.137158 7.822689 14.423521 36 H 6.328321 4.803490 4.206733 2.551450 9.745008 37 H 9.206445 8.895227 7.668272 3.339075 7.696820 38 H 11.119214 10.546723 9.394272 4.070969 5.623398 39 H 13.391525 12.622588 11.550459 5.824964 3.487455 40 H 12.736640 11.316230 10.612615 4.879294 3.490818 41 H 10.295534 8.916735 8.187889 2.506443 5.642209 42 H 4.210875 2.519659 2.057768 4.772208 11.983134 43 H 3.973578 3.246566 2.077196 4.528180 11.791486 11 12 13 14 15 11 C 0.000000 12 C 2.100180 0.000000 13 C 3.488677 2.532755 0.000000 14 C 4.372128 3.320783 1.560884 0.000000 15 C 4.276074 3.874594 2.591027 1.570017 0.000000 16 C 4.478685 4.115693 3.634483 2.576125 1.400801 17 C 5.009155 5.131846 4.778490 3.843512 2.397917 18 C 5.398028 5.874390 5.165859 4.382174 2.812166 19 C 5.204892 5.690313 4.488138 3.878688 2.436938 20 C 4.638352 4.754117 3.208207 2.602116 1.396622 21 C 5.726108 4.686148 2.499393 1.485447 2.449216 22 C 6.873759 5.548388 3.564849 2.578944 3.637606 23 C 8.859008 7.198042 5.631397 4.752505 5.873053 24 C 9.062274 7.626517 5.674245 4.811129 5.792727 25 C 10.427348 9.049952 6.994995 6.185102 7.075328 26 C 11.513211 9.992922 8.094374 7.313269 8.286791 27 C 12.783811 11.318051 9.334905 8.578044 9.489028 28 C 13.074113 11.782637 9.616587 8.873281 9.647971 29 C 12.134959 11.001234 8.717028 7.974943 8.635042 30 C 10.792323 9.635125 7.377393 6.599932 7.299207 31 C 14.448213 13.189104 10.989559 10.269233 11.004757 32 H 1.079409 3.141652 4.474980 5.326012 5.025959 33 H 3.157183 1.078083 2.865801 3.442078 4.274850 34 H 4.623315 3.901858 3.877619 2.811619 2.184760 35 H 6.185569 6.830705 6.236807 5.465252 3.895594 36 H 6.010667 5.294448 2.902459 2.197267 2.690378 37 H 9.682522 7.913936 6.544439 5.699106 6.834311 38 H 11.466666 9.808825 8.121088 7.352118 8.422228 39 H 13.633297 12.083498 10.200293 9.457924 10.417694 40 H 12.540484 11.555233 9.182490 8.472713 9.006748 41 H 10.117684 9.124378 6.772537 6.003885 6.569435 42 H 3.762575 3.337473 1.085832 2.189953 2.866626 43 H 4.116842 2.759782 1.090655 2.158864 3.514014 16 17 18 19 20 16 C 0.000000 17 C 1.385471 0.000000 18 C 2.437556 1.392867 0.000000 19 C 2.803146 2.388757 1.387256 0.000000 20 C 2.389336 2.708955 2.369061 1.365178 0.000000 21 C 3.563383 4.691834 5.009295 4.301736 3.028399 22 C 4.509520 5.673344 6.109678 5.513620 4.318825 23 C 6.458402 7.641891 8.255031 7.822561 6.693511 24 C 6.571906 7.647950 8.030897 7.427982 6.339153 25 C 7.884818 8.872096 9.136737 8.472423 7.461183 26 C 9.013801 10.042193 10.399856 9.800164 8.774302 27 C 10.244825 11.210927 11.479818 10.836405 9.866786 28 C 10.484196 11.345678 11.446361 10.713663 9.830224 29 C 9.537007 10.329829 10.316493 9.517702 8.682275 30 C 8.205481 9.053925 9.106827 8.326930 7.424870 31 C 11.846946 12.661436 12.702269 11.949719 11.117825 32 H 5.132319 5.414464 5.660138 5.534244 5.197256 33 H 4.450091 5.605070 6.492836 6.359745 5.340342 34 H 1.081334 2.124011 3.396668 3.882688 3.394236 35 H 3.401424 2.139788 1.087048 2.176341 3.373124 36 H 3.962598 4.872274 4.882012 3.937833 2.728234 37 H 7.314981 8.503569 9.194115 8.832983 7.719536 38 H 9.059607 10.159442 10.652446 10.137297 9.064733 39 H 11.126176 12.119522 12.448587 11.844811 10.860386 40 H 9.949585 10.642407 10.490321 9.630882 8.890185 41 H 7.540633 8.315639 8.254371 7.405830 6.550328 42 H 4.107416 5.066314 5.160793 4.236989 2.985368 43 H 4.489278 5.726647 6.199338 5.531151 4.215888 21 22 23 24 25 21 C 0.000000 22 C 1.379053 0.000000 23 C 3.798102 2.434003 0.000000 24 C 3.533677 2.233569 1.409675 0.000000 25 C 4.818238 3.620726 2.560201 1.474815 0.000000 26 C 6.030270 4.740636 3.021949 2.510381 1.403084 27 C 7.234823 6.002955 4.407329 3.782219 2.425033 28 C 7.441481 6.357138 5.225176 4.275147 2.800461 29 C 6.503130 5.577558 4.978741 3.766012 2.424522 30 C 5.134959 4.192816 3.805536 2.487516 1.403829 31 C 8.823256 7.772088 6.628952 5.705040 4.230368 32 H 6.655615 7.855500 9.898260 10.058071 11.404841 33 H 4.701977 5.317975 6.653668 7.254166 8.695515 34 H 3.893320 4.616356 6.269111 6.612512 7.988118 35 H 6.044551 7.104960 9.198457 8.943431 9.989577 36 H 1.083291 2.081691 4.459188 3.865163 4.930144 37 H 4.843499 3.495256 1.079332 2.240008 2.941229 38 H 6.205187 4.849161 2.714963 2.746810 2.167300 39 H 8.162893 6.885567 5.056185 4.654577 3.405901 40 H 6.988659 6.220736 5.922654 4.632184 3.405957 41 H 4.521291 3.816966 4.087118 2.683101 2.151686 42 H 2.707481 3.892102 6.103475 5.903921 7.099069 43 H 2.757180 3.462665 5.198247 5.361250 6.674782 26 27 28 29 30 26 C 0.000000 27 C 1.387073 0.000000 28 C 2.413092 1.402256 0.000000 29 C 2.792215 2.429177 1.403288 0.000000 30 C 2.418773 2.792835 2.413464 1.386060 0.000000 31 C 3.719926 2.452428 1.429907 2.454490 3.720746 32 H 12.522605 13.777719 14.020481 13.037783 11.708108 33 H 9.523387 10.875045 11.454890 10.783928 9.420590 34 H 9.002443 10.287111 10.665144 9.830852 8.481084 35 H 11.252364 12.287847 12.199254 11.049175 9.892417 36 H 6.252042 7.331633 7.334423 6.249374 4.946107 37 H 2.883896 4.214953 5.264769 5.302965 4.317110 38 H 1.082425 2.127438 3.385232 3.874473 3.408289 39 H 2.146185 1.082390 2.157763 3.410031 3.875216 40 H 3.874787 3.409687 2.158281 1.082580 2.145692 41 H 3.397760 3.874487 3.395211 2.141969 1.081670 42 H 8.282006 9.437205 9.570766 8.572124 7.286295 43 H 7.658969 8.913126 9.296708 8.510052 7.188746 31 32 33 34 35 31 C 0.000000 32 H 15.381473 0.000000 33 H 12.870786 4.169685 0.000000 34 H 12.053704 5.346159 4.020510 0.000000 35 H 13.413119 6.304522 7.473567 4.259234 0.000000 36 H 8.654783 6.848417 5.476020 4.527294 5.865203 37 H 6.595301 10.736712 7.264389 7.017482 10.121685 38 H 4.577971 12.505317 9.236009 8.920955 11.535073 39 H 2.674942 14.646292 11.573947 11.100533 13.260270 40 H 2.677018 13.394224 11.423645 10.342605 11.163256 41 H 4.593734 10.987490 9.021420 7.930498 9.022431 42 H 10.894752 4.606791 3.835572 4.580430 6.194317 43 H 10.670785 5.144442 2.753132 4.554278 7.278619 36 37 38 39 40 36 H 0.000000 37 H 5.535895 0.000000 38 H 6.598303 2.217697 0.000000 39 H 8.325817 4.653588 2.447260 0.000000 40 H 6.579930 6.325532 4.957011 4.304080 0.000000 41 H 4.155438 4.807070 4.303820 4.956872 2.471046 42 H 2.686758 7.078546 8.437013 10.354669 8.924781 43 H 3.302249 6.031830 7.601164 9.717437 9.056704 41 42 43 41 H 0.000000 42 H 6.578931 0.000000 43 H 6.710748 1.776441 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): 0.3070027 0.0580053 0.0547922 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 2788.2820267833 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.60D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.001004 -0.000956 0.000569 Rot= 1.000000 0.000026 0.000004 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3347 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 949 578. Error on total polarization charges = 0.02075 SCF Done: E(RB3LYP) = -1755.12567163 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000051913 0.000078886 0.000084717 2 9 -0.000010126 -0.000042068 -0.000014285 3 9 -0.000101225 -0.000073063 -0.000143450 4 8 -0.000044826 -0.000071790 0.000094626 5 1 0.000039346 0.000000117 -0.000045768 6 7 0.000028951 -0.000096833 -0.000113584 7 7 -0.000021817 0.000034010 -0.000001654 8 7 0.000052889 -0.000014786 -0.000133261 9 7 0.000022385 0.000029213 -0.000176335 10 7 0.000002315 0.000034103 0.000065249 11 6 -0.000010007 0.000026905 0.000090868 12 6 -0.000039008 0.000051986 0.000060627 13 6 -0.000046783 0.000034326 0.000083431 14 6 -0.000021003 -0.000001602 0.000067074 15 6 -0.000060228 -0.000030229 -0.000010491 16 6 0.000081984 0.000095067 0.000015295 17 6 -0.000033433 -0.000070507 -0.000089339 18 6 0.000012263 0.000041802 0.000036425 19 6 -0.000007836 0.000104067 0.000010201 20 6 0.000135739 0.000099010 0.000142157 21 6 0.000066882 -0.000080097 -0.000144993 22 6 0.000001995 -0.000034406 0.000066933 23 6 0.000048197 0.000034140 -0.000069748 24 6 -0.000046060 -0.000123370 0.000149041 25 6 -0.000016558 0.000069948 0.000007251 26 6 0.000016548 -0.000078600 -0.000040614 27 6 -0.000016378 -0.000005394 0.000107567 28 6 0.000022546 -0.000026698 -0.000024500 29 6 -0.000015657 0.000083357 0.000032457 30 6 0.000034271 -0.000050254 -0.000043323 31 6 -0.000008601 -0.000056848 -0.000080300 32 1 -0.000008249 -0.000015685 0.000015576 33 1 0.000010918 0.000032768 0.000006676 34 1 -0.000043880 0.000017021 0.000013256 35 1 -0.000015263 -0.000035373 0.000007047 36 1 0.000012832 0.000002597 0.000014420 37 1 0.000007671 -0.000003549 -0.000027616 38 1 -0.000016748 0.000043628 0.000008498 39 1 0.000005478 0.000016840 -0.000025721 40 1 0.000010402 -0.000032752 -0.000008919 41 1 -0.000008304 0.000001781 0.000016941 42 1 0.000041091 -0.000003658 0.000002305 43 1 -0.000010798 0.000015989 -0.000004732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176335 RMS 0.000058208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185177 RMS 0.000033215 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= -7.05D-06 DEPred=-5.89D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 3.5676D-01 4.5294D-02 Trust test= 1.20D+00 RLast= 1.51D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00283 0.00531 0.00806 0.01039 0.01082 Eigenvalues --- 0.01158 0.01450 0.01511 0.01609 0.01700 Eigenvalues --- 0.01743 0.01756 0.01780 0.01973 0.02048 Eigenvalues --- 0.02055 0.02113 0.02116 0.02121 0.02124 Eigenvalues --- 0.02138 0.02156 0.02157 0.02188 0.02190 Eigenvalues --- 0.02192 0.02227 0.02262 0.02290 0.02308 Eigenvalues --- 0.02396 0.02454 0.02479 0.02504 0.03186 Eigenvalues --- 0.03702 0.04753 0.05443 0.06824 0.07164 Eigenvalues --- 0.07701 0.08612 0.09460 0.12286 0.12966 Eigenvalues --- 0.15760 0.15943 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16020 0.16067 Eigenvalues --- 0.16159 0.17184 0.20291 0.22042 0.22118 Eigenvalues --- 0.22500 0.22861 0.23083 0.23398 0.23593 Eigenvalues --- 0.23789 0.23955 0.24605 0.24871 0.24923 Eigenvalues --- 0.24996 0.25020 0.25190 0.25460 0.25778 Eigenvalues --- 0.26082 0.26460 0.27025 0.30496 0.31395 Eigenvalues --- 0.33542 0.34595 0.35052 0.35165 0.35219 Eigenvalues --- 0.35464 0.35520 0.35537 0.35553 0.35700 Eigenvalues --- 0.35761 0.36032 0.36036 0.36180 0.37187 Eigenvalues --- 0.38868 0.40867 0.41014 0.41448 0.42102 Eigenvalues --- 0.42255 0.43623 0.43675 0.44934 0.45192 Eigenvalues --- 0.45379 0.46002 0.46421 0.46726 0.47716 Eigenvalues --- 0.48409 0.48700 0.50099 0.51091 0.52127 Eigenvalues --- 0.52716 0.53287 0.54185 0.54231 0.54877 Eigenvalues --- 0.59727 0.64410 1.30682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.27474096D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99623 0.30102 -0.12513 -0.24249 -0.01023 RFO-DIIS coefs: 0.08060 Iteration 1 RMS(Cart)= 0.00370207 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37685 -0.00007 0.00039 -0.00051 -0.00012 3.37672 R2 3.19045 -0.00008 0.00014 -0.00031 -0.00017 3.19028 R3 2.58132 0.00004 -0.00026 0.00021 -0.00005 2.58127 R4 2.62975 -0.00019 0.00020 -0.00053 -0.00033 2.62943 R5 1.82436 -0.00003 -0.00007 -0.00003 -0.00010 1.82426 R6 2.68296 0.00007 0.00032 0.00005 0.00037 2.68333 R7 2.57701 0.00004 0.00004 0.00006 0.00011 2.57712 R8 2.49767 0.00004 -0.00022 0.00022 0.00000 2.49767 R9 2.57440 -0.00004 -0.00002 -0.00005 -0.00007 2.57432 R10 2.49520 -0.00001 -0.00004 0.00001 -0.00003 2.49517 R11 2.55277 -0.00005 0.00014 -0.00018 -0.00004 2.55272 R12 2.73979 0.00007 -0.00024 0.00034 0.00010 2.73989 R13 2.54330 -0.00005 -0.00014 -0.00000 -0.00015 2.54315 R14 2.52597 0.00015 -0.00008 0.00037 0.00029 2.52626 R15 2.18442 0.00007 0.00000 0.00006 0.00006 2.18448 R16 2.03979 -0.00002 -0.00007 -0.00002 -0.00009 2.03970 R17 2.03728 -0.00002 -0.00003 -0.00006 -0.00008 2.03720 R18 2.94964 0.00001 -0.00004 0.00004 0.00000 2.94964 R19 2.05192 0.00001 -0.00008 0.00009 0.00001 2.05194 R20 2.06104 -0.00002 -0.00002 -0.00003 -0.00006 2.06098 R21 2.96690 0.00009 0.00008 0.00021 0.00029 2.96719 R22 2.80709 -0.00012 0.00043 -0.00068 -0.00024 2.80685 R23 2.64713 -0.00004 -0.00009 -0.00003 -0.00012 2.64701 R24 2.63923 0.00008 0.00051 -0.00022 0.00029 2.63953 R25 2.61816 -0.00001 0.00001 -0.00003 -0.00002 2.61815 R26 2.04342 -0.00001 0.00005 -0.00008 -0.00003 2.04340 R27 2.63214 0.00005 0.00025 -0.00005 0.00021 2.63234 R28 2.62153 0.00006 -0.00027 0.00032 0.00005 2.62159 R29 2.05422 -0.00001 -0.00007 0.00001 -0.00006 2.05416 R30 2.57981 0.00007 -0.00042 0.00041 -0.00002 2.57980 R31 2.60603 0.00004 -0.00014 0.00019 0.00006 2.60609 R32 2.04712 0.00000 -0.00011 0.00012 0.00001 2.04714 R33 2.66390 -0.00003 -0.00010 -0.00002 -0.00012 2.66378 R34 2.03964 -0.00001 -0.00005 -0.00001 -0.00006 2.03958 R35 2.78700 0.00002 0.00008 0.00000 0.00008 2.78708 R36 2.65144 0.00003 0.00001 0.00007 0.00008 2.65152 R37 2.65285 -0.00003 0.00019 -0.00020 -0.00002 2.65284 R38 2.62119 0.00004 -0.00014 0.00021 0.00007 2.62126 R39 2.04549 -0.00005 -0.00003 -0.00013 -0.00016 2.04533 R40 2.64988 -0.00002 0.00010 -0.00011 -0.00001 2.64987 R41 2.04542 -0.00003 -0.00003 -0.00007 -0.00010 2.04532 R42 2.65183 0.00002 0.00004 0.00001 0.00005 2.65188 R43 2.70213 -0.00002 -0.00012 0.00003 -0.00009 2.70204 R44 2.61927 0.00002 -0.00016 0.00017 0.00000 2.61928 R45 2.04578 -0.00003 -0.00001 -0.00009 -0.00010 2.04567 R46 2.04406 -0.00001 -0.00007 0.00002 -0.00005 2.04401 A1 1.55104 0.00005 -0.00027 0.00034 0.00007 1.55111 A2 1.92208 0.00002 -0.00011 0.00024 0.00012 1.92220 A3 1.79577 -0.00009 -0.00010 -0.00028 -0.00038 1.79539 A4 1.79257 -0.00005 -0.00025 -0.00003 -0.00027 1.79230 A5 1.90835 0.00004 0.00012 -0.00002 0.00010 1.90846 A6 2.11577 0.00003 -0.00020 0.00029 0.00009 2.11586 A7 2.25902 -0.00006 0.00008 -0.00028 -0.00020 2.25882 A8 1.96768 0.00002 -0.00017 0.00029 0.00011 1.96779 A9 2.00307 0.00007 0.00024 0.00014 0.00038 2.00345 A10 2.15446 -0.00004 -0.00006 -0.00017 -0.00023 2.15424 A11 2.12562 -0.00003 -0.00018 0.00003 -0.00015 2.12548 A12 1.92500 0.00003 -0.00001 0.00018 0.00017 1.92517 A13 2.21275 0.00000 0.00001 0.00006 0.00007 2.21283 A14 2.14543 -0.00004 0.00000 -0.00024 -0.00024 2.14518 A15 1.96894 -0.00001 -0.00015 0.00008 -0.00008 1.96886 A16 1.87842 -0.00001 0.00051 -0.00043 0.00009 1.87850 A17 1.90026 0.00001 -0.00039 0.00032 -0.00007 1.90019 A18 1.92651 0.00003 0.00034 0.00008 0.00042 1.92693 A19 1.87961 -0.00000 -0.00024 0.00009 -0.00014 1.87947 A20 1.90959 -0.00001 -0.00009 -0.00014 -0.00023 1.90936 A21 1.82834 0.00002 -0.00070 0.00081 0.00011 1.82845 A22 1.95626 0.00002 -0.00011 0.00059 0.00048 1.95674 A23 1.94818 -0.00002 -0.00075 0.00039 -0.00036 1.94782 A24 1.94951 -0.00001 0.00094 -0.00072 0.00022 1.94973 A25 1.92400 -0.00002 0.00052 -0.00070 -0.00018 1.92383 A26 1.85931 0.00001 0.00012 -0.00039 -0.00027 1.85904 A27 2.09701 -0.00004 -0.00024 0.00030 0.00005 2.09706 A28 2.13781 0.00007 0.00052 -0.00035 0.00017 2.13798 A29 2.04771 -0.00002 -0.00024 0.00003 -0.00021 2.04750 A30 2.07295 0.00008 0.00015 0.00024 0.00039 2.07334 A31 2.14349 -0.00002 0.00007 0.00005 0.00012 2.14360 A32 2.06552 -0.00006 -0.00023 -0.00024 -0.00047 2.06505 A33 2.05691 -0.00001 -0.00011 0.00005 -0.00006 2.05685 A34 2.08486 0.00006 0.00012 0.00024 0.00036 2.08521 A35 2.14059 -0.00005 0.00001 -0.00034 -0.00033 2.14026 A36 2.06751 0.00003 -0.00020 0.00027 0.00007 2.06758 A37 2.07273 -0.00005 0.00018 -0.00045 -0.00027 2.07246 A38 2.14188 0.00002 0.00002 0.00019 0.00021 2.14209 A39 2.07331 -0.00003 0.00033 -0.00028 0.00005 2.07335 A40 2.04311 0.00003 0.00046 -0.00034 0.00012 2.04323 A41 2.07759 -0.00003 -0.00050 0.00039 -0.00011 2.07748 A42 2.16169 -0.00000 0.00001 -0.00004 -0.00003 2.16167 A43 2.24030 0.00003 -0.00031 0.00051 0.00020 2.24050 A44 2.03744 -0.00001 0.00020 -0.00027 -0.00007 2.03738 A45 2.00544 -0.00003 0.00010 -0.00024 -0.00013 2.00530 A46 1.95874 -0.00002 0.00020 -0.00028 -0.00008 1.95866 A47 2.19581 0.00001 -0.00016 0.00025 0.00009 2.19590 A48 2.12756 0.00001 -0.00005 0.00007 0.00003 2.12759 A49 1.95505 0.00002 0.00009 -0.00000 0.00010 1.95514 A50 2.09740 -0.00003 0.00003 -0.00021 -0.00018 2.09722 A51 2.23070 0.00002 -0.00013 0.00021 0.00008 2.23079 A52 1.99221 -0.00006 0.00013 -0.00034 -0.00021 1.99200 A53 2.10707 0.00002 0.00003 0.00004 0.00007 2.10714 A54 2.18384 0.00004 -0.00017 0.00031 0.00014 2.18398 A55 2.11941 -0.00001 -0.00011 0.00007 -0.00004 2.11937 A56 2.08647 -0.00000 0.00010 -0.00009 0.00001 2.08648 A57 2.07730 0.00001 0.00001 0.00002 0.00004 2.07734 A58 2.10690 -0.00000 -0.00002 0.00001 -0.00001 2.10689 A59 2.10897 0.00001 0.00007 -0.00001 0.00006 2.10903 A60 2.06729 -0.00000 -0.00005 -0.00000 -0.00006 2.06723 A61 2.09074 -0.00002 -0.00002 -0.00009 -0.00011 2.09064 A62 2.09794 0.00001 -0.00009 0.00010 0.00001 2.09796 A63 2.09450 0.00002 0.00010 -0.00001 0.00009 2.09459 A64 2.09369 0.00003 0.00007 0.00008 0.00015 2.09384 A65 2.09392 -0.00002 -0.00003 -0.00004 -0.00008 2.09385 A66 2.09558 -0.00001 -0.00003 -0.00004 -0.00007 2.09550 A67 2.09125 -0.00002 -0.00006 -0.00003 -0.00009 2.09116 A68 2.09356 0.00001 0.00010 0.00000 0.00010 2.09366 A69 2.09837 0.00000 -0.00004 0.00003 -0.00001 2.09837 A70 2.10649 0.00000 0.00001 0.00001 0.00002 2.10650 A71 2.08322 0.00001 0.00003 0.00006 0.00009 2.08331 A72 2.09347 -0.00002 -0.00004 -0.00006 -0.00010 2.09337 A73 3.14107 0.00002 -0.00042 0.00061 0.00019 3.14127 A74 3.14102 0.00003 0.00027 0.00152 0.00179 3.14282 D1 -0.00727 -0.00001 -0.00002 -0.00031 -0.00033 -0.00760 D2 3.08507 0.00001 -0.00030 0.00077 0.00048 3.08555 D3 0.00087 0.00001 -0.00007 0.00032 0.00025 0.00112 D4 3.13376 0.00000 0.00020 -0.00003 0.00017 3.13394 D5 -2.81774 0.00002 0.00346 0.00061 0.00407 -2.81368 D6 -0.70070 0.00003 0.00409 0.00058 0.00467 -0.69603 D7 1.38349 0.00004 0.00365 0.00075 0.00440 1.38789 D8 0.00261 -0.00000 0.00001 -0.00007 -0.00005 0.00256 D9 3.13686 0.00000 -0.00000 0.00017 0.00017 3.13703 D10 -0.00270 0.00000 -0.00010 0.00006 -0.00004 -0.00274 D11 3.14040 0.00001 0.00019 0.00024 0.00043 3.14083 D12 -0.00037 -0.00000 -0.00014 -0.00001 -0.00014 -0.00052 D13 -3.13249 -0.00000 0.00001 0.00010 0.00011 -3.13238 D14 -0.00141 0.00000 0.00008 0.00005 0.00012 -0.00129 D15 -3.13580 -0.00000 0.00009 -0.00018 -0.00009 -3.13589 D16 0.00205 0.00000 0.00016 -0.00003 0.00012 0.00217 D17 -3.14099 -0.00001 -0.00012 -0.00021 -0.00033 -3.14131 D18 3.13314 -0.00000 -0.00001 -0.00015 -0.00015 3.13299 D19 -0.00989 -0.00001 -0.00028 -0.00032 -0.00060 -0.01049 D20 1.76616 -0.00000 -0.00024 -0.00092 -0.00116 1.76499 D21 -0.36330 -0.00002 -0.00093 -0.00078 -0.00170 -0.36501 D22 -2.43153 -0.00001 -0.00090 -0.00054 -0.00144 -2.43297 D23 -1.36386 0.00000 -0.00006 -0.00079 -0.00086 -1.36471 D24 2.78987 -0.00002 -0.00075 -0.00065 -0.00140 2.78847 D25 0.72164 -0.00000 -0.00072 -0.00041 -0.00113 0.72051 D26 0.01200 0.00001 0.00011 0.00021 0.00032 0.01232 D27 -3.08255 -0.00001 0.00038 -0.00083 -0.00045 -3.08300 D28 -0.01155 -0.00000 -0.00016 0.00003 -0.00013 -0.01168 D29 -3.14136 -0.00000 -0.00012 -0.00009 -0.00022 -3.14157 D30 1.13912 0.00002 -0.00101 0.00005 -0.00096 1.13816 D31 -0.98236 -0.00001 -0.00096 -0.00077 -0.00173 -0.98409 D32 -3.04594 -0.00001 -0.00204 0.00062 -0.00141 -3.04735 D33 -3.04193 0.00002 -0.00022 -0.00039 -0.00061 -3.04254 D34 1.11977 -0.00001 -0.00017 -0.00121 -0.00138 1.11840 D35 -0.94381 -0.00001 -0.00124 0.00018 -0.00106 -0.94486 D36 -0.95828 0.00002 -0.00027 -0.00046 -0.00073 -0.95900 D37 -3.07976 -0.00001 -0.00022 -0.00128 -0.00150 -3.08126 D38 1.13985 -0.00001 -0.00129 0.00011 -0.00118 1.13867 D39 -0.02991 -0.00001 -0.00106 0.00130 0.00024 -0.02967 D40 -3.13166 -0.00000 -0.00202 0.00201 -0.00001 -3.13167 D41 2.01584 0.00003 -0.00140 0.00224 0.00084 2.01668 D42 -1.08591 0.00003 -0.00236 0.00295 0.00059 -1.08532 D43 -2.16550 0.00001 -0.00015 0.00072 0.00057 -2.16492 D44 1.01594 0.00001 -0.00110 0.00143 0.00033 1.01626 D45 0.10133 -0.00003 -0.00171 -0.00124 -0.00295 0.09839 D46 -3.03757 -0.00002 -0.00169 -0.00079 -0.00248 -3.04006 D47 -1.92299 -0.00003 -0.00072 -0.00204 -0.00276 -1.92575 D48 1.22128 -0.00002 -0.00070 -0.00159 -0.00229 1.21899 D49 2.24201 -0.00001 -0.00222 -0.00053 -0.00275 2.23925 D50 -0.89690 -0.00001 -0.00220 -0.00009 -0.00229 -0.89919 D51 -3.12002 -0.00001 -0.00035 -0.00008 -0.00043 -3.12045 D52 -0.03272 0.00001 -0.00071 0.00108 0.00037 -0.03235 D53 -0.01625 -0.00001 0.00058 -0.00077 -0.00019 -0.01645 D54 3.07105 0.00001 0.00021 0.00039 0.00061 3.07166 D55 0.05928 0.00003 0.00071 0.00075 0.00146 0.06074 D56 -3.12555 0.00002 -0.00009 0.00100 0.00091 -3.12464 D57 -3.04353 0.00003 -0.00023 0.00144 0.00122 -3.04232 D58 0.05482 0.00002 -0.00102 0.00169 0.00067 0.05548 D59 3.13969 0.00001 -0.00042 0.00067 0.00025 3.13994 D60 -0.04581 -0.00001 0.00013 -0.00070 -0.00057 -0.04638 D61 0.04993 -0.00002 -0.00008 -0.00045 -0.00053 0.04940 D62 -3.13557 -0.00003 0.00047 -0.00182 -0.00135 -3.13692 D63 -3.11492 0.00000 0.00009 -0.00004 0.00005 -3.11487 D64 0.07479 -0.00000 0.00024 -0.00018 0.00006 0.07485 D65 0.07126 0.00002 -0.00046 0.00135 0.00089 0.07215 D66 -3.02222 0.00002 -0.00032 0.00122 0.00090 -3.02132 D67 -0.03277 -0.00001 0.00005 -0.00048 -0.00043 -0.03321 D68 3.05868 -0.00001 -0.00010 -0.00036 -0.00046 3.05823 D69 3.06764 -0.00003 -0.00008 -0.00083 -0.00091 3.06674 D70 -0.02990 -0.00001 0.00071 -0.00106 -0.00035 -0.03026 D71 0.06188 -0.00001 -0.00023 -0.00035 -0.00057 0.06131 D72 -3.13342 0.00000 -0.00052 0.00082 0.00030 -3.13312 D73 -3.08235 -0.00002 -0.00025 -0.00079 -0.00103 -3.08338 D74 0.00554 -0.00000 -0.00054 0.00038 -0.00016 0.00538 D75 0.00580 -0.00001 0.00015 -0.00028 -0.00013 0.00568 D76 3.13501 -0.00001 0.00011 -0.00015 -0.00004 3.13497 D77 -3.12627 -0.00000 -0.00015 0.00010 -0.00005 -3.12631 D78 0.00294 0.00000 -0.00019 0.00023 0.00004 0.00298 D79 -3.02199 -0.00001 -0.00121 -0.00084 -0.00204 -3.02404 D80 0.11837 -0.00001 -0.00105 -0.00114 -0.00219 0.11618 D81 0.13275 -0.00001 -0.00116 -0.00097 -0.00213 0.13061 D82 -3.01007 -0.00002 -0.00101 -0.00128 -0.00228 -3.01236 D83 -3.14070 -0.00000 0.00015 -0.00031 -0.00016 -3.14086 D84 0.00958 -0.00001 0.00011 -0.00045 -0.00035 0.00924 D85 0.00211 -0.00000 -0.00000 -0.00001 -0.00001 0.00210 D86 -3.13079 -0.00000 -0.00005 -0.00015 -0.00020 -3.13099 D87 3.13964 0.00000 -0.00010 0.00026 0.00015 3.13980 D88 0.00053 0.00000 -0.00016 0.00035 0.00019 0.00073 D89 -0.00315 0.00000 0.00005 -0.00004 0.00001 -0.00314 D90 3.14093 0.00000 -0.00001 0.00006 0.00005 3.14098 D91 0.00004 0.00000 -0.00001 0.00005 0.00004 0.00008 D92 -3.13911 -0.00000 -0.00006 0.00000 -0.00006 -3.13917 D93 3.13315 0.00000 0.00003 0.00019 0.00022 3.13337 D94 -0.00600 0.00000 -0.00001 0.00014 0.00012 -0.00588 D95 -0.00121 -0.00000 -0.00002 -0.00004 -0.00006 -0.00127 D96 3.14099 -0.00000 -0.00011 0.00001 -0.00011 3.14088 D97 3.13795 0.00000 0.00003 0.00001 0.00003 3.13798 D98 -0.00304 0.00000 -0.00006 0.00006 -0.00001 -0.00305 D99 0.00019 0.00000 0.00007 -0.00001 0.00006 0.00024 D100 3.14136 0.00000 0.00003 0.00005 0.00008 3.14144 D101 3.14118 0.00000 0.00016 -0.00006 0.00010 3.14128 D102 -0.00083 0.00000 0.00012 0.00001 0.00012 -0.00071 D103 0.00201 -0.00000 -0.00008 0.00005 -0.00003 0.00198 D104 3.14111 -0.00000 -0.00003 -0.00005 -0.00007 3.14103 D105 -3.13916 -0.00000 -0.00004 -0.00001 -0.00005 -3.13922 D106 -0.00007 -0.00000 0.00002 -0.00011 -0.00009 -0.00016 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017704 0.001800 NO RMS Displacement 0.003702 0.001200 NO Predicted change in Energy=-1.113974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106264 5.339896 7.711451 2 9 0 -0.408839 7.459657 1.434665 3 9 0 2.936571 10.181240 4.787675 4 8 0 2.677088 5.921430 5.018840 5 1 0 1.741099 5.726457 4.885328 6 7 0 5.305942 6.037991 1.675094 7 7 0 4.965052 8.107716 2.519644 8 7 0 4.775974 7.162433 3.482180 9 7 0 1.864027 7.725869 8.746595 10 7 0 -0.024466 9.138513 15.990591 11 6 0 5.278571 7.384460 1.460386 12 6 0 4.983605 5.937058 2.952916 13 6 0 4.397592 7.529963 4.832708 14 6 0 2.875696 7.324349 5.111842 15 6 0 1.985417 8.116404 4.089353 16 6 0 1.151021 7.426263 3.200781 17 6 0 0.396609 8.152228 2.293398 18 6 0 0.392823 9.544888 2.263971 19 6 0 1.242587 10.226672 3.122824 20 6 0 2.017697 9.509102 3.987685 21 6 0 2.527164 7.837695 6.461351 22 6 0 2.164401 7.121170 7.582450 23 6 0 1.690357 5.504702 9.339319 24 6 0 1.607593 6.856727 9.729430 25 6 0 1.258138 7.330002 11.081874 26 6 0 1.122847 6.438417 12.156830 27 6 0 0.792815 6.899683 13.422683 28 6 0 0.591446 8.271265 13.633671 29 6 0 0.725635 9.171877 12.565876 30 6 0 1.056907 8.701301 11.304930 31 6 0 0.250256 8.750942 14.936740 32 1 0 5.500090 7.839167 0.506869 33 1 0 4.891409 5.028383 3.525612 34 1 0 1.104963 6.346749 3.158604 35 1 0 -0.306121 10.051880 1.603638 36 1 0 2.554751 8.912229 6.596073 37 1 0 1.514948 4.629132 9.945539 38 1 0 1.280970 5.376449 12.020130 39 1 0 0.692786 6.204825 14.246464 40 1 0 0.570006 10.230677 12.728908 41 1 0 1.160356 9.393597 10.480324 42 1 0 4.672295 8.570148 4.979665 43 1 0 4.950658 6.906397 5.536092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086407 0.000000 3 F 5.716335 5.462734 0.000000 4 O 2.813215 4.973469 4.273962 0.000000 5 H 2.875716 4.419648 4.613435 0.965358 0.000000 6 N 6.867524 5.893866 5.698121 4.255008 4.807366 7 N 6.541281 5.520494 3.682146 4.032444 4.654109 8 N 5.323131 5.582378 3.768409 2.882140 3.638863 9 N 2.612101 7.661664 4.780402 4.220572 4.349959 10 N 9.354874 14.657465 11.634447 11.748504 11.751009 11 C 7.302027 5.687965 4.937387 4.644434 5.195471 12 C 5.592794 5.805329 5.056655 3.096498 3.780531 13 C 4.281792 5.886715 3.027520 2.362659 3.211286 14 C 3.359769 4.932354 2.875867 1.419957 1.972785 15 C 4.565435 3.634714 2.378212 2.481988 2.530833 16 C 5.060786 2.356575 3.646411 2.810470 2.464799 17 C 6.339356 1.365951 4.097526 4.195841 3.796067 18 C 7.091747 2.382981 3.639324 5.092801 4.823875 19 C 6.758847 3.637782 2.375579 4.918107 4.858690 20 C 5.590756 4.075072 1.391432 3.790708 3.897521 21 C 2.824696 5.833575 2.908781 2.403204 2.749377 22 C 1.786885 6.673185 4.215571 2.876512 3.065758 23 C 1.688223 8.409045 6.643834 4.451275 4.459797 24 C 2.573265 8.557608 6.102419 4.920190 4.976009 25 C 4.004946 9.791030 7.110811 6.384190 6.418862 26 C 4.683508 10.879054 8.461842 7.323513 7.332384 27 C 6.064343 12.061099 9.483020 8.667874 8.669609 28 C 6.779401 12.266826 9.348757 9.169893 9.183204 29 C 6.336849 11.319125 8.149078 8.445788 8.478968 30 C 5.031232 10.055458 6.942476 7.061700 7.108383 31 C 8.202731 13.579686 10.595545 10.595301 10.601934 32 H 8.346881 5.993353 5.512008 5.657291 6.145281 33 H 5.037393 6.194819 5.653859 2.816111 3.501513 34 H 4.769148 2.549926 4.551042 2.472439 1.941909 35 H 8.082560 2.599755 4.546414 6.133821 5.802576 36 H 3.769187 6.126415 2.241981 3.383417 3.706457 37 H 2.417848 9.173211 7.710413 5.224267 5.182759 38 H 4.387159 10.920041 8.839425 7.159904 7.158186 39 H 6.741840 12.920153 10.503101 9.442818 9.431789 40 H 7.173194 11.670331 8.286511 9.080450 9.120373 41 H 4.999389 9.382241 6.015113 6.647122 6.714846 42 H 4.947898 6.294294 2.375966 3.316337 4.085020 43 H 3.908541 6.771411 3.916793 2.531172 3.480952 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 2.193353 1.362272 0.000000 9 N 8.043745 6.966855 6.042430 0.000000 10 N 15.587172 14.402230 13.542875 7.618232 0.000000 11 C 1.363755 1.320387 2.095126 8.053851 15.566816 12 C 1.321711 2.213555 1.350843 6.818968 14.328679 13 C 3.608546 2.450729 1.449888 4.666459 12.109516 14 C 4.401369 3.420316 2.508599 3.794221 11.403916 15 C 4.601557 3.367830 3.010967 4.675163 12.112961 16 C 4.638792 3.933847 3.645419 5.599481 12.957346 17 C 5.380878 4.574258 4.644538 6.631655 13.739111 18 C 6.064968 4.799595 5.135381 6.891856 13.738973 19 C 6.012638 4.325569 4.690791 6.186032 12.975706 20 C 5.311237 3.578537 3.656567 5.084363 12.181031 21 C 5.819691 4.642549 3.793229 2.382141 9.950345 22 C 6.777862 5.869320 4.861505 1.345778 8.919510 23 C 8.491007 8.000455 6.824602 2.305444 7.770754 24 C 8.900587 8.050995 7.011436 1.336837 6.860926 25 C 10.321895 9.362576 8.376073 2.444860 5.386213 26 C 11.292715 10.508304 9.440290 3.719756 4.827481 27 C 12.614146 11.736403 10.712058 4.867842 3.503493 28 C 13.046898 11.944738 11.035966 5.079412 2.585835 29 C 12.223321 10.955905 10.146755 4.239550 3.506058 30 C 10.857314 9.633649 8.797443 2.854469 4.828658 31 C 14.449613 13.297643 12.418230 6.478652 1.155978 32 H 2.155616 2.099917 3.136047 9.007046 16.491049 33 H 2.148386 3.240322 2.137611 6.610608 14.015517 34 H 4.465911 4.290636 3.774436 5.805497 13.180647 35 H 6.900120 5.692460 6.140482 7.819315 14.418668 36 H 6.328217 4.803547 4.206180 2.551331 9.744769 37 H 9.206344 8.896498 7.669870 3.339028 7.697206 38 H 11.120153 10.549479 9.396882 4.071335 5.623331 39 H 13.392101 12.625036 11.552456 5.825285 3.487544 40 H 12.735561 11.316027 10.611610 4.879280 3.490673 41 H 10.294564 8.916369 8.186868 2.506449 5.641978 42 H 4.211118 2.520169 2.057880 4.773776 11.984286 43 H 3.973369 3.246896 2.077167 4.528372 11.791130 11 12 13 14 15 11 C 0.000000 12 C 2.099911 0.000000 13 C 3.488531 2.532661 0.000000 14 C 4.371562 3.320966 1.560884 0.000000 15 C 4.276923 3.876876 2.591347 1.570169 0.000000 16 C 4.479665 4.119207 3.635129 2.576247 1.400740 17 C 5.011680 5.136387 4.779454 3.843812 2.398135 18 C 5.402197 5.879316 5.166866 4.382445 2.812284 19 C 5.208746 5.694284 4.488875 3.879010 2.437048 20 C 4.640544 4.756769 3.208575 2.602505 1.396777 21 C 5.725846 4.685684 2.499136 1.485319 2.448988 22 C 6.873649 5.548208 3.565857 2.578977 3.636516 23 C 8.859253 7.198511 5.633858 4.752653 5.871133 24 C 9.062653 7.626558 5.675846 4.811328 5.791374 25 C 10.427842 9.049826 6.996301 6.185289 7.074088 26 C 11.514294 9.993440 8.096801 7.313632 8.285159 27 C 12.784896 11.318364 9.336988 8.578392 9.487558 28 C 13.074572 11.782109 9.617339 8.873331 9.646820 29 C 12.134908 11.000152 8.716710 7.974882 8.634380 30 C 10.792200 9.634113 7.377118 6.599873 7.298548 31 C 14.448645 13.188425 10.990116 10.269212 11.003601 32 H 1.079363 3.141326 4.474818 5.325248 5.026329 33 H 3.156921 1.078040 2.865354 3.442483 4.277671 34 H 4.623829 3.905639 3.878663 2.811822 2.184759 35 H 6.190674 6.836191 6.237939 5.465426 3.895638 36 H 6.010704 5.293729 2.901066 2.197114 2.690934 37 H 9.682691 7.914481 6.547174 5.699162 6.832080 38 H 11.468266 9.810105 8.124653 7.352680 8.420263 39 H 13.634689 12.084165 10.202959 9.458316 10.415946 40 H 12.539981 11.553572 9.181190 8.472464 9.006412 41 H 10.117095 9.122870 6.771145 6.003730 6.569358 42 H 3.762811 3.337332 1.085837 2.190263 2.866679 43 H 4.116728 2.759257 1.090626 2.158735 3.514231 16 17 18 19 20 16 C 0.000000 17 C 1.385463 0.000000 18 C 2.437426 1.392976 0.000000 19 C 2.802989 2.388921 1.387284 0.000000 20 C 2.389259 2.709178 2.369111 1.365170 0.000000 21 C 3.562915 4.691485 5.008784 4.301524 3.028560 22 C 4.507665 5.671176 6.107300 5.512000 4.318110 23 C 6.454838 7.637290 8.250288 7.819355 6.691962 24 C 6.569330 7.644566 8.027139 7.425430 6.338053 25 C 7.882409 8.868800 9.132902 8.469795 7.460088 26 C 9.010407 10.037523 10.394794 9.796861 8.772958 27 C 10.241722 11.206553 11.474927 10.833201 9.865525 28 C 10.482000 11.342571 11.442536 10.710999 9.829113 29 C 9.535886 10.328202 10.314026 9.515832 8.681503 30 C 8.204378 9.052359 9.104482 8.325149 7.424132 31 C 11.844783 12.658357 12.698415 11.947013 11.116675 32 H 5.132452 5.416199 5.664016 5.538026 5.199214 33 H 4.454868 5.610703 6.498295 6.363831 5.343087 34 H 1.081319 2.123700 3.396410 3.882527 3.394250 35 H 3.401175 2.139691 1.087016 2.176459 3.373191 36 H 3.963150 4.873212 4.882755 3.938654 2.729171 37 H 7.310823 8.498126 9.188596 8.829273 7.717699 38 H 9.055360 10.153638 10.646470 10.133519 9.063209 39 H 11.122454 12.114284 12.442915 11.841153 10.858921 40 H 9.949247 10.641894 10.488880 9.629602 8.889626 41 H 7.540705 8.315652 8.253512 7.404971 6.550018 42 H 4.107587 5.066772 5.161298 4.237314 2.985389 43 H 4.490120 5.727698 6.200183 5.531535 4.215910 21 22 23 24 25 21 C 0.000000 22 C 1.379082 0.000000 23 C 3.798132 2.433984 0.000000 24 C 3.533872 2.233717 1.409613 0.000000 25 C 4.818445 3.620897 2.560279 1.474860 0.000000 26 C 6.030636 4.740880 3.021962 2.510424 1.403124 27 C 7.235190 6.003218 4.407427 3.782304 2.425095 28 C 7.441583 6.357215 5.225220 4.275110 2.800379 29 C 6.503135 5.577632 4.978908 3.766058 2.424526 30 C 5.134952 4.192877 3.805672 2.487551 1.403820 31 C 8.823296 7.772110 6.628958 5.704953 4.230235 32 H 6.655385 7.855329 9.898282 10.058448 11.405444 33 H 4.701112 5.317355 6.653782 7.253527 8.694550 34 H 3.892778 4.614385 6.265220 6.609726 7.985516 35 H 6.043798 7.102023 9.192580 8.938669 9.984612 36 H 1.083298 2.081635 4.459128 3.865246 4.930218 37 H 4.843452 3.495173 1.079302 2.239970 2.941413 38 H 6.205704 4.849486 2.714920 2.746855 2.167306 39 H 8.163283 6.885813 5.056222 4.654615 3.405918 40 H 6.988498 6.220704 5.922782 4.632169 3.405902 41 H 4.521188 3.817028 4.087334 2.683201 2.151708 42 H 2.708038 3.894042 6.107005 5.906647 7.101506 43 H 2.756219 3.463659 5.201812 5.363081 6.676064 26 27 28 29 30 26 C 0.000000 27 C 1.387109 0.000000 28 C 2.413043 1.402249 0.000000 29 C 2.792293 2.429300 1.403315 0.000000 30 C 2.418828 2.792929 2.413424 1.386061 0.000000 31 C 3.719824 2.452326 1.429857 2.454418 3.720644 32 H 12.523736 13.778945 14.021213 13.038067 11.708258 33 H 9.523034 10.874385 11.453332 10.781864 9.418680 34 H 8.998711 10.283701 10.662762 9.829649 8.479910 35 H 11.245840 12.281443 12.194175 11.045795 9.889235 36 H 6.252368 7.331941 7.334383 6.249130 4.945843 37 H 2.883932 4.215141 5.265008 5.303368 4.317443 38 H 1.082343 2.127367 3.385102 3.874468 3.408278 39 H 2.146180 1.082335 2.157767 3.410110 3.875255 40 H 3.874809 3.409765 2.158322 1.082524 2.145641 41 H 3.397818 3.874554 3.395126 2.141884 1.081642 42 H 8.285805 9.440623 9.572590 8.572561 7.286784 43 H 7.661939 8.915493 9.297116 8.508882 7.187661 31 32 33 34 35 31 C 0.000000 32 H 15.382240 0.000000 33 H 12.869017 4.169390 0.000000 34 H 12.051356 5.345667 4.026160 0.000000 35 H 13.407968 6.309603 7.479561 4.258764 0.000000 36 H 8.654677 6.848715 5.474666 4.527667 5.865816 37 H 6.595518 10.736581 7.264665 7.012901 10.114831 38 H 4.577793 12.506844 9.236518 8.916228 11.527438 39 H 2.674888 14.647789 11.573639 11.096426 13.252875 40 H 2.677010 13.394152 11.420992 10.342234 11.161147 41 H 4.593575 10.987236 9.019084 7.930570 9.021056 42 H 10.896351 4.607112 3.834889 4.581007 6.194975 43 H 10.670909 5.144417 2.751814 4.555769 7.279559 36 37 38 39 40 36 H 0.000000 37 H 5.535795 0.000000 38 H 6.598837 2.217467 0.000000 39 H 8.326189 4.653678 2.447188 0.000000 40 H 6.579451 6.325929 4.956952 4.304131 0.000000 41 H 4.154932 4.807479 4.303838 4.956884 2.470900 42 H 2.685850 7.082397 8.442094 10.358803 8.923951 43 H 3.299590 6.035997 7.605925 9.720712 9.054145 41 42 43 41 H 0.000000 42 H 6.577921 0.000000 43 H 6.708053 1.776278 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): 0.3067977 0.0580129 0.0548053 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 2788.2312300572 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.000896 -0.001176 0.000809 Rot= 1.000000 0.000023 -0.000023 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 976 568. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2873 1381. Error on total polarization charges = 0.02075 SCF Done: E(RB3LYP) = -1755.12567281 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000012006 0.000049979 0.000030942 2 9 0.000002998 -0.000004534 -0.000022650 3 9 -0.000073817 -0.000067656 -0.000052225 4 8 -0.000013256 0.000070548 0.000032359 5 1 0.000009080 -0.000000424 -0.000038089 6 7 0.000003562 0.000042203 -0.000031754 7 7 0.000003243 -0.000059968 -0.000025800 8 7 0.000011693 -0.000021300 -0.000026628 9 7 0.000013471 0.000035709 -0.000031610 10 7 -0.000043758 -0.000004042 -0.000009747 11 6 0.000004683 0.000057048 -0.000074916 12 6 -0.000018669 0.000017894 0.000116426 13 6 -0.000031414 -0.000011633 0.000040798 14 6 0.000002437 -0.000059626 0.000077695 15 6 -0.000028588 0.000022555 -0.000007813 16 6 0.000022357 0.000012727 0.000021591 17 6 -0.000019190 0.000019555 0.000008186 18 6 0.000021810 -0.000048285 0.000010711 19 6 -0.000054781 0.000074341 -0.000032401 20 6 0.000149367 0.000000883 0.000097252 21 6 0.000015896 -0.000025678 -0.000115331 22 6 -0.000043869 -0.000062868 0.000049390 23 6 0.000015031 0.000013786 -0.000045565 24 6 -0.000029045 -0.000029340 0.000056179 25 6 0.000007565 0.000035290 -0.000012652 26 6 0.000006353 -0.000003483 -0.000023347 27 6 -0.000010705 0.000021512 0.000011713 28 6 -0.000030087 -0.000019211 -0.000031498 29 6 -0.000012330 0.000001643 0.000025684 30 6 0.000026426 -0.000044432 -0.000024170 31 6 0.000086261 0.000010908 0.000040531 32 1 0.000004720 0.000002932 -0.000017168 33 1 -0.000002523 -0.000004073 0.000007104 34 1 -0.000021396 -0.000012305 -0.000003085 35 1 -0.000018591 0.000001773 -0.000002268 36 1 0.000021303 0.000017763 0.000012750 37 1 0.000000849 -0.000016200 -0.000005486 38 1 -0.000002109 -0.000008261 -0.000005167 39 1 -0.000000228 -0.000001539 0.000004238 40 1 0.000000594 -0.000001236 0.000004858 41 1 0.000001282 0.000004955 -0.000004180 42 1 0.000001870 -0.000000221 -0.000000686 43 1 0.000009496 -0.000007690 -0.000004171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149367 RMS 0.000036487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111889 RMS 0.000021013 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.18D-06 DEPred=-1.11D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 3.5676D-01 3.8359D-02 Trust test= 1.05D+00 RLast= 1.28D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00259 0.00328 0.00806 0.01045 0.01081 Eigenvalues --- 0.01166 0.01439 0.01511 0.01607 0.01732 Eigenvalues --- 0.01755 0.01777 0.01901 0.01973 0.02047 Eigenvalues --- 0.02054 0.02112 0.02115 0.02121 0.02136 Eigenvalues --- 0.02155 0.02157 0.02175 0.02187 0.02190 Eigenvalues --- 0.02192 0.02261 0.02281 0.02308 0.02329 Eigenvalues --- 0.02428 0.02457 0.02485 0.02504 0.03343 Eigenvalues --- 0.03820 0.04761 0.05452 0.06843 0.07322 Eigenvalues --- 0.07795 0.08599 0.09441 0.12552 0.12941 Eigenvalues --- 0.15747 0.15831 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16023 0.16084 Eigenvalues --- 0.16192 0.17149 0.20349 0.21269 0.22043 Eigenvalues --- 0.22144 0.22985 0.23286 0.23464 0.23659 Eigenvalues --- 0.23833 0.24009 0.24526 0.24868 0.24948 Eigenvalues --- 0.25018 0.25100 0.25197 0.25460 0.25781 Eigenvalues --- 0.26127 0.26679 0.27023 0.30950 0.31785 Eigenvalues --- 0.33536 0.34597 0.34990 0.35158 0.35246 Eigenvalues --- 0.35404 0.35527 0.35544 0.35588 0.35701 Eigenvalues --- 0.35812 0.36032 0.36061 0.36238 0.37302 Eigenvalues --- 0.38979 0.40999 0.41288 0.41495 0.42177 Eigenvalues --- 0.42964 0.43510 0.43588 0.44650 0.45286 Eigenvalues --- 0.45378 0.46011 0.46431 0.46821 0.47782 Eigenvalues --- 0.48471 0.48668 0.50222 0.51056 0.52693 Eigenvalues --- 0.53214 0.53591 0.54179 0.54227 0.55140 Eigenvalues --- 0.59978 0.65555 1.30774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.84743563D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54812 -0.01305 -0.23546 -0.12777 -0.12924 RFO-DIIS coefs: -0.03771 -0.00489 Iteration 1 RMS(Cart)= 0.00410278 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37672 -0.00005 0.00021 -0.00031 -0.00010 3.37663 R2 3.19028 -0.00004 0.00014 -0.00030 -0.00016 3.19012 R3 2.58127 0.00002 -0.00030 0.00023 -0.00007 2.58121 R4 2.62943 -0.00011 -0.00045 0.00029 -0.00017 2.62926 R5 1.82426 -0.00000 -0.00012 0.00004 -0.00008 1.82418 R6 2.68333 -0.00007 0.00064 -0.00047 0.00018 2.68351 R7 2.57712 0.00001 0.00013 -0.00005 0.00007 2.57720 R8 2.49767 0.00009 -0.00017 0.00022 0.00005 2.49772 R9 2.57432 0.00004 -0.00009 0.00010 0.00001 2.57434 R10 2.49517 -0.00000 -0.00005 0.00003 -0.00002 2.49514 R11 2.55272 -0.00006 0.00009 -0.00015 -0.00007 2.55265 R12 2.73989 0.00004 -0.00008 0.00013 0.00006 2.73995 R13 2.54315 -0.00001 -0.00028 0.00018 -0.00010 2.54305 R14 2.52626 0.00003 0.00036 -0.00023 0.00013 2.52639 R15 2.18448 0.00000 0.00006 -0.00003 0.00003 2.18451 R16 2.03970 0.00002 -0.00013 0.00011 -0.00002 2.03968 R17 2.03720 0.00001 -0.00010 0.00008 -0.00003 2.03717 R18 2.94964 -0.00000 -0.00006 0.00003 -0.00003 2.94961 R19 2.05194 0.00000 -0.00001 0.00000 -0.00001 2.05193 R20 2.06098 0.00001 -0.00005 0.00003 -0.00001 2.06097 R21 2.96719 -0.00001 0.00047 -0.00048 -0.00001 2.96718 R22 2.80685 -0.00007 0.00000 -0.00015 -0.00015 2.80670 R23 2.64701 -0.00001 -0.00014 0.00006 -0.00007 2.64694 R24 2.63953 -0.00003 0.00052 -0.00033 0.00019 2.63971 R25 2.61815 0.00000 0.00001 -0.00001 0.00000 2.61815 R26 2.04340 0.00001 -0.00002 0.00006 0.00004 2.04343 R27 2.63234 -0.00002 0.00041 -0.00030 0.00011 2.63245 R28 2.62159 0.00002 -0.00027 0.00031 0.00004 2.62162 R29 2.05416 0.00001 -0.00011 0.00009 -0.00001 2.05415 R30 2.57980 0.00008 -0.00031 0.00030 -0.00000 2.57979 R31 2.60609 0.00003 0.00010 -0.00010 0.00000 2.60609 R32 2.04714 0.00002 -0.00004 0.00008 0.00003 2.04717 R33 2.66378 0.00001 -0.00033 0.00029 -0.00003 2.66375 R34 2.03958 0.00001 -0.00008 0.00007 -0.00002 2.03957 R35 2.78708 -0.00003 0.00015 -0.00014 0.00001 2.78709 R36 2.65152 -0.00001 0.00009 -0.00006 0.00003 2.65155 R37 2.65284 -0.00003 0.00009 -0.00011 -0.00002 2.65282 R38 2.62126 0.00002 -0.00002 0.00007 0.00005 2.62130 R39 2.04533 0.00001 -0.00016 0.00009 -0.00007 2.04526 R40 2.64987 -0.00001 0.00005 -0.00007 -0.00001 2.64985 R41 2.04532 0.00000 -0.00011 0.00006 -0.00005 2.04527 R42 2.65188 -0.00001 0.00007 -0.00005 0.00002 2.65190 R43 2.70204 0.00002 -0.00017 0.00013 -0.00004 2.70200 R44 2.61928 0.00003 -0.00009 0.00010 0.00001 2.61929 R45 2.04567 0.00000 -0.00010 0.00005 -0.00005 2.04562 R46 2.04401 0.00001 -0.00009 0.00006 -0.00002 2.04399 A1 1.55111 0.00001 -0.00005 0.00004 -0.00001 1.55110 A2 1.92220 0.00001 0.00005 0.00004 0.00009 1.92229 A3 1.79539 0.00004 -0.00047 0.00041 -0.00006 1.79534 A4 1.79230 0.00006 -0.00045 0.00044 -0.00001 1.79229 A5 1.90846 -0.00001 0.00016 -0.00014 0.00002 1.90847 A6 2.11586 0.00003 -0.00011 0.00022 0.00012 2.11598 A7 2.25882 -0.00002 -0.00006 -0.00008 -0.00014 2.25868 A8 1.96779 -0.00002 0.00010 -0.00008 0.00001 1.96781 A9 2.00345 -0.00007 0.00057 -0.00055 0.00002 2.00347 A10 2.15424 0.00003 -0.00029 0.00024 -0.00004 2.15419 A11 2.12548 0.00004 -0.00028 0.00030 0.00003 2.12551 A12 1.92517 -0.00002 0.00019 -0.00016 0.00003 1.92520 A13 2.21283 0.00002 0.00005 0.00004 0.00009 2.21291 A14 2.14518 0.00001 -0.00024 0.00012 -0.00012 2.14507 A15 1.96886 0.00000 -0.00012 0.00005 -0.00007 1.96880 A16 1.87850 -0.00001 0.00022 -0.00018 0.00004 1.87854 A17 1.90019 -0.00000 -0.00010 0.00004 -0.00006 1.90013 A18 1.92693 -0.00001 0.00044 -0.00023 0.00021 1.92714 A19 1.87947 0.00001 -0.00016 0.00015 -0.00001 1.87945 A20 1.90936 0.00000 -0.00031 0.00019 -0.00012 1.90924 A21 1.82845 0.00001 -0.00019 0.00028 0.00010 1.82855 A22 1.95674 -0.00001 0.00048 -0.00025 0.00023 1.95697 A23 1.94782 0.00002 -0.00046 0.00022 -0.00024 1.94758 A24 1.94973 0.00000 0.00038 -0.00009 0.00029 1.95002 A25 1.92383 0.00000 -0.00001 0.00006 0.00005 1.92388 A26 1.85904 -0.00002 -0.00019 -0.00022 -0.00041 1.85863 A27 2.09706 0.00000 0.00003 0.00010 0.00013 2.09719 A28 2.13798 -0.00002 0.00021 -0.00017 0.00004 2.13802 A29 2.04750 0.00002 -0.00023 0.00008 -0.00015 2.04735 A30 2.07334 0.00000 0.00054 -0.00033 0.00021 2.07355 A31 2.14360 0.00002 0.00008 0.00016 0.00024 2.14384 A32 2.06505 -0.00001 -0.00059 0.00017 -0.00043 2.06462 A33 2.05685 0.00000 -0.00007 0.00003 -0.00004 2.05681 A34 2.08521 -0.00000 0.00043 -0.00022 0.00021 2.08542 A35 2.14026 -0.00000 -0.00039 0.00021 -0.00018 2.14009 A36 2.06758 0.00002 -0.00026 0.00035 0.00009 2.06767 A37 2.07246 -0.00002 -0.00004 -0.00015 -0.00019 2.07226 A38 2.14209 -0.00000 0.00031 -0.00021 0.00010 2.14219 A39 2.07335 -0.00003 0.00071 -0.00078 -0.00007 2.07328 A40 2.04323 -0.00002 0.00050 -0.00051 -0.00001 2.04322 A41 2.07748 0.00003 -0.00013 0.00008 -0.00005 2.07743 A42 2.16167 -0.00001 -0.00042 0.00048 0.00007 2.16173 A43 2.24050 0.00004 0.00031 -0.00019 0.00012 2.24062 A44 2.03738 -0.00002 -0.00006 0.00001 -0.00006 2.03732 A45 2.00530 -0.00002 -0.00025 0.00018 -0.00006 2.00524 A46 1.95866 0.00002 -0.00005 0.00008 0.00003 1.95868 A47 2.19590 -0.00000 0.00017 -0.00018 -0.00001 2.19589 A48 2.12759 -0.00002 -0.00010 0.00010 0.00000 2.12760 A49 1.95514 0.00001 0.00009 -0.00000 0.00009 1.95524 A50 2.09722 -0.00002 -0.00014 0.00001 -0.00013 2.09709 A51 2.23079 0.00001 0.00005 -0.00001 0.00004 2.23083 A52 1.99200 -0.00001 -0.00009 -0.00003 -0.00012 1.99188 A53 2.10714 -0.00002 0.00002 -0.00002 0.00000 2.10714 A54 2.18398 0.00003 0.00007 0.00005 0.00012 2.18410 A55 2.11937 -0.00000 -0.00008 0.00006 -0.00002 2.11934 A56 2.08648 -0.00000 0.00007 -0.00007 0.00000 2.08648 A57 2.07734 0.00001 0.00001 0.00001 0.00002 2.07736 A58 2.10689 -0.00000 0.00001 -0.00002 -0.00001 2.10688 A59 2.10903 -0.00000 0.00008 -0.00003 0.00004 2.10907 A60 2.06723 0.00000 -0.00008 0.00005 -0.00003 2.06720 A61 2.09064 0.00000 -0.00010 0.00006 -0.00004 2.09059 A62 2.09796 0.00000 -0.00003 0.00003 0.00001 2.09796 A63 2.09459 -0.00000 0.00013 -0.00009 0.00004 2.09463 A64 2.09384 -0.00000 0.00015 -0.00009 0.00007 2.09391 A65 2.09385 0.00000 -0.00008 0.00006 -0.00003 2.09382 A66 2.09550 -0.00000 -0.00007 0.00003 -0.00004 2.09546 A67 2.09116 -0.00000 -0.00010 0.00005 -0.00005 2.09111 A68 2.09366 -0.00000 0.00014 -0.00010 0.00004 2.09371 A69 2.09837 0.00000 -0.00004 0.00005 0.00001 2.09837 A70 2.10650 -0.00000 0.00003 -0.00002 0.00001 2.10652 A71 2.08331 0.00000 0.00008 -0.00004 0.00004 2.08335 A72 2.09337 -0.00000 -0.00011 0.00006 -0.00005 2.09331 A73 3.14127 0.00001 -0.00007 0.00016 0.00009 3.14136 A74 3.14282 -0.00008 0.00060 -0.00255 -0.00195 3.14087 D1 -0.00760 0.00001 -0.00015 0.00022 0.00007 -0.00753 D2 3.08555 0.00001 0.00021 0.00037 0.00058 3.08613 D3 0.00112 -0.00001 -0.00002 -0.00001 -0.00003 0.00109 D4 3.13394 -0.00000 0.00016 -0.00007 0.00008 3.13402 D5 -2.81368 0.00003 0.00513 -0.00026 0.00487 -2.80881 D6 -0.69603 0.00003 0.00574 -0.00033 0.00542 -0.69062 D7 1.38789 0.00001 0.00550 -0.00062 0.00488 1.39277 D8 0.00256 0.00000 -0.00003 0.00002 -0.00001 0.00255 D9 3.13703 -0.00000 0.00013 -0.00010 0.00003 3.13706 D10 -0.00274 0.00000 -0.00001 -0.00002 -0.00004 -0.00278 D11 3.14083 -0.00000 0.00045 -0.00024 0.00020 3.14103 D12 -0.00052 0.00000 -0.00006 -0.00000 -0.00007 -0.00058 D13 -3.13238 0.00000 0.00021 0.00001 0.00022 -3.13216 D14 -0.00129 -0.00000 0.00005 -0.00001 0.00005 -0.00124 D15 -3.13589 0.00000 -0.00010 0.00010 0.00001 -3.13588 D16 0.00217 -0.00000 0.00005 0.00002 0.00007 0.00224 D17 -3.14131 -0.00000 -0.00039 0.00023 -0.00016 -3.14147 D18 3.13299 -0.00000 -0.00025 0.00001 -0.00024 3.13274 D19 -0.01049 -0.00000 -0.00069 0.00022 -0.00047 -0.01096 D20 1.76499 -0.00002 -0.00115 -0.00050 -0.00164 1.76335 D21 -0.36501 -0.00001 -0.00178 -0.00011 -0.00189 -0.36690 D22 -2.43297 -0.00000 -0.00148 -0.00026 -0.00174 -2.43471 D23 -1.36471 -0.00002 -0.00081 -0.00049 -0.00130 -1.36601 D24 2.78847 -0.00000 -0.00145 -0.00010 -0.00155 2.78693 D25 0.72051 0.00000 -0.00115 -0.00024 -0.00139 0.71911 D26 0.01232 -0.00001 0.00028 -0.00037 -0.00009 0.01223 D27 -3.08300 -0.00001 -0.00007 -0.00051 -0.00058 -3.08358 D28 -0.01168 0.00000 -0.00030 0.00037 0.00007 -0.01162 D29 -3.14157 0.00000 -0.00025 0.00016 -0.00009 3.14152 D30 1.13816 -0.00000 0.00077 -0.00007 0.00070 1.13886 D31 -0.98409 0.00001 0.00010 0.00009 0.00020 -0.98390 D32 -3.04735 0.00003 0.00011 0.00039 0.00049 -3.04686 D33 -3.04254 -0.00001 0.00129 -0.00044 0.00085 -3.04169 D34 1.11840 -0.00001 0.00062 -0.00027 0.00035 1.11874 D35 -0.94486 0.00002 0.00063 0.00002 0.00065 -0.94422 D36 -0.95900 -0.00001 0.00107 -0.00025 0.00082 -0.95819 D37 -3.08126 -0.00000 0.00040 -0.00008 0.00031 -3.08094 D38 1.13867 0.00002 0.00041 0.00021 0.00061 1.13928 D39 -0.02967 0.00000 -0.00058 0.00096 0.00038 -0.02929 D40 -3.13167 -0.00000 -0.00089 0.00083 -0.00006 -3.13173 D41 2.01668 0.00001 -0.00025 0.00110 0.00085 2.01753 D42 -1.08532 0.00001 -0.00056 0.00097 0.00041 -1.08491 D43 -2.16492 -0.00000 -0.00016 0.00098 0.00082 -2.16411 D44 1.01626 -0.00001 -0.00047 0.00085 0.00037 1.01664 D45 0.09839 0.00000 -0.00257 -0.00041 -0.00298 0.09540 D46 -3.04006 0.00000 -0.00231 -0.00022 -0.00253 -3.04258 D47 -1.92575 -0.00002 -0.00205 -0.00093 -0.00299 -1.92874 D48 1.21899 -0.00002 -0.00179 -0.00074 -0.00253 1.21646 D49 2.23925 -0.00001 -0.00239 -0.00073 -0.00312 2.23614 D50 -0.89919 -0.00001 -0.00213 -0.00053 -0.00266 -0.90185 D51 -3.12045 -0.00000 -0.00043 0.00002 -0.00042 -3.12087 D52 -0.03235 -0.00000 0.00002 -0.00009 -0.00008 -0.03243 D53 -0.01645 -0.00000 -0.00013 0.00014 0.00001 -0.01644 D54 3.07166 0.00000 0.00032 0.00003 0.00034 3.07200 D55 0.06074 -0.00000 0.00185 -0.00113 0.00073 0.06147 D56 -3.12464 0.00001 0.00059 0.00029 0.00088 -3.12376 D57 -3.04232 -0.00001 0.00155 -0.00126 0.00029 -3.04203 D58 0.05548 0.00001 0.00028 0.00016 0.00044 0.05593 D59 3.13994 -0.00001 0.00019 -0.00039 -0.00020 3.13974 D60 -0.04638 -0.00001 -0.00040 -0.00005 -0.00046 -0.04684 D61 0.04940 -0.00001 -0.00025 -0.00028 -0.00054 0.04886 D62 -3.13692 -0.00001 -0.00085 0.00005 -0.00080 -3.13772 D63 -3.11487 0.00001 0.00015 0.00006 0.00021 -3.11465 D64 0.07485 0.00001 0.00017 0.00024 0.00041 0.07526 D65 0.07215 0.00000 0.00077 -0.00028 0.00049 0.07264 D66 -3.02132 0.00001 0.00079 -0.00011 0.00068 -3.02064 D67 -0.03321 0.00001 -0.00061 0.00056 -0.00005 -0.03326 D68 3.05823 0.00000 -0.00064 0.00038 -0.00027 3.05796 D69 3.06674 0.00000 -0.00119 0.00092 -0.00027 3.06647 D70 -0.03026 -0.00001 0.00009 -0.00051 -0.00042 -0.03068 D71 0.06131 0.00001 -0.00048 0.00030 -0.00018 0.06113 D72 -3.13312 0.00000 -0.00009 0.00047 0.00038 -3.13274 D73 -3.08338 0.00001 -0.00074 0.00011 -0.00063 -3.08402 D74 0.00538 0.00000 -0.00035 0.00028 -0.00007 0.00530 D75 0.00568 0.00000 0.00018 -0.00020 -0.00001 0.00566 D76 3.13497 0.00001 0.00012 0.00003 0.00015 3.13512 D77 -3.12631 -0.00000 -0.00000 -0.00013 -0.00014 -3.12645 D78 0.00298 0.00000 -0.00007 0.00009 0.00003 0.00301 D79 -3.02404 -0.00001 -0.00216 -0.00025 -0.00241 -3.02644 D80 0.11618 -0.00001 -0.00223 -0.00020 -0.00243 0.11375 D81 0.13061 -0.00001 -0.00209 -0.00049 -0.00258 0.12803 D82 -3.01236 -0.00001 -0.00216 -0.00044 -0.00260 -3.01496 D83 -3.14086 0.00000 -0.00006 0.00005 -0.00001 -3.14088 D84 0.00924 -0.00000 -0.00022 -0.00000 -0.00022 0.00902 D85 0.00210 -0.00000 0.00000 0.00000 0.00001 0.00211 D86 -3.13099 -0.00000 -0.00015 -0.00005 -0.00020 -3.13118 D87 3.13980 -0.00000 0.00008 -0.00005 0.00003 3.13982 D88 0.00073 -0.00000 0.00008 -0.00004 0.00004 0.00077 D89 -0.00314 0.00000 0.00001 -0.00001 0.00000 -0.00313 D90 3.14098 0.00000 0.00002 0.00000 0.00002 3.14100 D91 0.00008 -0.00000 0.00002 -0.00005 -0.00003 0.00005 D92 -3.13917 0.00000 -0.00007 0.00002 -0.00005 -3.13921 D93 3.13337 0.00000 0.00017 -0.00000 0.00017 3.13354 D94 -0.00588 0.00000 0.00008 0.00007 0.00015 -0.00573 D95 -0.00127 0.00000 -0.00006 0.00010 0.00004 -0.00123 D96 3.14088 0.00000 -0.00010 0.00015 0.00005 3.14093 D97 3.13798 0.00000 0.00003 0.00003 0.00006 3.13804 D98 -0.00305 0.00000 -0.00001 0.00007 0.00007 -0.00299 D99 0.00024 -0.00000 0.00008 -0.00011 -0.00003 0.00021 D100 3.14144 -0.00000 0.00009 -0.00004 0.00005 3.14149 D101 3.14128 -0.00000 0.00012 -0.00015 -0.00004 3.14124 D102 -0.00071 -0.00000 0.00013 -0.00009 0.00004 -0.00067 D103 0.00198 0.00000 -0.00005 0.00006 0.00001 0.00199 D104 3.14103 0.00000 -0.00006 0.00005 -0.00001 3.14102 D105 -3.13922 -0.00000 -0.00007 -0.00000 -0.00007 -3.13929 D106 -0.00016 -0.00000 -0.00007 -0.00002 -0.00009 -0.00025 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.020380 0.001800 NO RMS Displacement 0.004103 0.001200 NO Predicted change in Energy=-7.205802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104205 5.339881 7.710652 2 9 0 -0.411611 7.456251 1.439797 3 9 0 2.937329 10.180900 4.786654 4 8 0 2.680905 5.920781 5.019908 5 1 0 1.745626 5.725109 4.882787 6 7 0 5.307183 6.040101 1.673348 7 7 0 4.963164 8.109376 2.517823 8 7 0 4.777452 7.163955 3.480888 9 7 0 1.865870 7.725863 8.746524 10 7 0 -0.026349 9.139419 15.989394 11 6 0 5.276709 7.386494 1.458333 12 6 0 4.986834 5.938895 2.951675 13 6 0 4.399938 7.530879 4.831855 14 6 0 2.878443 7.323996 5.112145 15 6 0 1.986347 8.115217 4.090599 16 6 0 1.150958 7.424504 3.203468 17 6 0 0.394501 8.149680 2.297157 18 6 0 0.389350 9.542397 2.267951 19 6 0 1.240063 10.224966 3.125272 20 6 0 2.017441 9.508018 3.988610 21 6 0 2.530394 7.837301 6.461706 22 6 0 2.165925 7.121039 7.582421 23 6 0 1.687297 5.504848 9.338163 24 6 0 1.606862 6.856823 9.728868 25 6 0 1.257408 7.330284 11.081252 26 6 0 1.116648 6.438208 12.155116 27 6 0 0.786707 6.899652 13.420955 28 6 0 0.591004 8.271890 13.632956 29 6 0 0.730671 9.173002 12.566271 30 6 0 1.061787 8.702214 11.305358 31 6 0 0.249998 8.751769 14.935979 32 1 0 5.495921 7.841368 0.504376 33 1 0 4.897465 5.030281 3.524889 34 1 0 1.105110 6.344954 3.161471 35 1 0 -0.311511 10.048646 1.609094 36 1 0 2.559479 8.911768 6.596778 37 1 0 1.509780 4.629306 9.943791 38 1 0 1.270186 5.375711 12.017592 39 1 0 0.682392 6.204433 14.243866 40 1 0 0.579458 10.232289 12.730121 41 1 0 1.169440 9.394887 10.481623 42 1 0 4.674184 8.571162 4.978949 43 1 0 4.954037 6.907481 5.534562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080394 0.000000 3 F 5.716583 5.462652 0.000000 4 O 2.812495 4.973783 4.274199 0.000000 5 H 2.876421 4.416413 4.613402 0.965317 0.000000 6 N 6.870110 5.896155 5.696938 4.255707 4.804624 7 N 6.542876 5.520591 3.680056 4.032256 4.650843 8 N 5.325823 5.583714 3.767365 2.882633 3.636972 9 N 2.612038 7.658189 4.780774 4.220221 4.352693 10 N 9.354855 14.651698 11.634838 11.748126 11.753898 11 C 7.303759 5.688778 4.935496 4.644495 5.191881 12 C 5.596090 5.807870 5.055910 3.097617 3.778932 13 C 4.284662 5.887498 3.027190 2.362807 3.210728 14 C 3.359821 4.932351 2.875989 1.420050 1.972897 15 C 4.563022 3.634720 2.378215 2.482253 2.529452 16 C 5.056583 2.356516 3.646275 2.810938 2.462049 17 C 6.334350 1.365916 4.097490 4.196309 3.793358 18 C 7.086950 2.383146 3.639196 5.093191 4.821674 19 C 6.755479 3.637944 2.375467 4.918504 4.857280 20 C 5.588783 4.075107 1.391344 3.791047 3.896645 21 C 2.824643 5.832681 2.909270 2.403016 2.751401 22 C 1.786834 6.669924 4.215938 2.876160 3.068110 23 C 1.688140 8.402236 6.644116 4.450570 4.461198 24 C 2.573259 8.552324 6.102877 4.919761 4.978407 25 C 4.004962 9.785660 7.111267 6.383803 6.421520 26 C 4.683466 10.871525 8.462675 7.322965 7.334228 27 C 6.064343 12.053793 9.483825 8.667397 8.671759 28 C 6.779391 12.261470 9.349151 9.169515 9.186115 29 C 6.336912 11.315939 8.149089 8.445588 8.482573 30 C 5.031285 10.052494 6.942455 7.061501 7.111977 31 C 8.202708 13.574351 10.595893 10.594916 10.604916 32 H 8.348149 5.993519 5.509783 5.657120 6.141152 33 H 5.041702 6.198325 5.653588 2.818016 3.501537 34 H 4.764809 2.549429 4.551124 2.473224 1.938400 35 H 8.076952 2.599845 4.546355 6.134124 5.800160 36 H 3.769134 6.127019 2.242769 3.383381 3.708763 37 H 2.417678 9.165221 7.710652 5.223415 5.183645 38 H 4.387096 10.910859 8.840570 7.159247 7.159160 39 H 6.741802 12.911548 10.504089 9.442241 9.433453 40 H 7.173254 11.668762 8.286185 9.080339 9.124432 41 H 4.999514 9.381506 6.014642 6.647125 6.719095 42 H 4.950572 6.295549 2.375899 3.316528 4.084816 43 H 3.913346 6.771886 3.916855 2.530924 3.480908 6 7 8 9 10 6 N 0.000000 7 N 2.261280 0.000000 8 N 2.193368 1.362280 0.000000 9 N 8.044516 6.966852 6.043175 0.000000 10 N 15.588505 14.402759 13.544064 7.618254 0.000000 11 C 1.363794 1.320374 2.095116 8.053987 15.567495 12 C 1.321736 2.213544 1.350807 6.820113 14.330299 13 C 3.608556 2.450843 1.449918 4.667349 12.110742 14 C 4.401419 3.419560 2.508555 3.794142 11.403864 15 C 4.601865 3.366764 3.011131 4.673729 12.111204 16 C 4.640263 3.933456 3.646409 5.597086 12.954029 17 C 5.382742 4.574167 4.645765 6.628641 13.734411 18 C 6.066689 4.799559 5.136501 6.888527 13.733652 19 C 6.013539 4.325066 4.691415 6.183495 12.971809 20 C 5.311242 3.577248 3.656511 5.082990 12.179152 21 C 5.819696 4.641833 3.793144 2.382100 9.950341 22 C 6.778870 5.869541 4.862560 1.345727 8.919479 23 C 8.493495 8.001994 6.827105 2.305393 7.770815 24 C 8.902293 8.051883 7.013146 1.336906 6.860889 25 C 10.323465 9.363330 8.377584 2.444927 5.386172 26 C 11.295421 10.510277 9.443010 3.719932 4.827490 27 C 12.616648 11.738166 10.714515 4.868011 3.503497 28 C 13.048198 11.945225 11.037135 5.079435 2.585832 29 C 12.223556 10.955210 10.146768 4.239500 3.505991 30 C 10.857525 9.632912 8.797428 2.854373 4.828600 31 C 14.450801 13.298015 12.419263 6.478648 1.155994 32 H 2.155616 2.099911 3.136035 9.006865 16.491397 33 H 2.148444 3.240266 2.137499 6.612276 14.017590 34 H 4.468206 4.290926 3.776093 5.803316 13.177436 35 H 6.902340 5.692869 6.141873 7.815319 14.411836 36 H 6.327441 4.802022 4.205119 2.551249 9.744720 37 H 9.209280 8.898413 7.672759 3.339000 7.697410 38 H 11.123945 10.552566 9.400747 4.071602 5.623318 39 H 13.395284 12.627506 11.555600 5.825474 3.487595 40 H 12.734914 11.314357 10.610661 4.879146 3.490591 41 H 10.293747 8.914427 8.185664 2.506238 5.641871 42 H 4.211171 2.520695 2.057932 4.774492 11.985316 43 H 3.973165 3.247361 2.077147 4.530256 11.793612 11 12 13 14 15 11 C 0.000000 12 C 2.099914 0.000000 13 C 3.488585 2.532575 0.000000 14 C 4.371032 3.321363 1.560868 0.000000 15 C 4.276253 3.877686 2.591589 1.570166 0.000000 16 C 4.479817 4.121211 3.635771 2.576305 1.400700 17 C 5.012188 5.138627 4.780286 3.843940 2.398248 18 C 5.402747 5.881290 5.167652 4.382502 2.812345 19 C 5.208658 5.695510 4.489470 3.879120 2.437177 20 C 4.639611 4.757223 3.208806 2.602615 1.396876 21 C 5.725313 4.685975 2.499100 1.485239 2.448545 22 C 6.874001 5.549667 3.567127 2.578980 3.635033 23 C 8.860936 7.201567 5.636491 4.752616 5.868593 24 C 9.063668 7.628706 5.677707 4.811372 5.789443 25 C 10.428735 9.051774 6.997907 6.185309 7.072249 26 C 11.516359 9.996549 8.099634 7.313822 8.282824 27 C 12.786769 11.321217 9.339515 8.578564 9.485373 28 C 13.075214 11.783716 9.618548 8.873281 9.645108 29 C 12.134429 11.000675 8.716724 7.974694 8.633230 30 C 10.791691 9.634623 7.377094 6.599668 7.297406 31 C 14.449178 13.189898 10.991173 10.269127 11.001926 32 H 1.079351 3.141313 4.474892 5.324509 5.025246 33 H 3.156932 1.078026 2.865080 3.443394 4.279190 34 H 4.624686 3.908539 3.879754 2.812180 2.184877 35 H 6.191768 6.838497 6.238838 5.465426 3.895660 36 H 6.009444 5.293091 2.899844 2.197019 2.691451 37 H 9.684773 7.917993 6.550117 5.699070 6.829243 38 H 11.471418 9.814352 8.128648 7.353062 8.417542 39 H 13.637260 12.087693 10.206153 9.458562 10.413464 40 H 12.538577 11.553190 9.180211 8.472134 9.005702 41 H 10.115486 9.122308 6.769825 6.003381 6.568872 42 H 3.763139 3.337128 1.085834 2.190399 2.867319 43 H 4.116943 2.758721 1.090618 2.158707 3.514376 16 17 18 19 20 16 C 0.000000 17 C 1.385463 0.000000 18 C 2.437358 1.393033 0.000000 19 C 2.802970 2.389050 1.387304 0.000000 20 C 2.389200 2.709249 2.369078 1.365167 0.000000 21 C 3.562213 4.690745 5.007894 4.300894 3.028303 22 C 4.505272 5.668338 6.104325 5.509787 4.316850 23 C 6.450365 7.631659 8.244657 7.815340 6.689700 24 C 6.565893 7.640133 8.022464 7.422021 6.336243 25 C 7.879067 8.864330 9.128047 8.466233 7.458267 26 C 9.005884 10.031450 10.388503 9.792489 8.770803 27 C 10.237441 11.200682 11.468719 10.828866 9.863439 28 C 10.478828 11.338161 11.437579 10.707344 9.827317 29 C 9.533938 10.325450 10.310594 9.513074 8.680109 30 C 8.202507 9.049766 9.101253 8.322521 7.422762 31 C 11.841671 12.653980 12.693441 11.943338 11.114884 32 H 5.132015 5.416051 5.663988 5.537415 5.197830 33 H 4.457794 5.613792 6.500937 6.365613 5.344128 34 H 1.081339 2.123450 3.396224 3.882527 3.394331 35 H 3.401025 2.139616 1.087008 2.176526 3.373187 36 H 3.963639 4.873874 4.883226 3.939124 2.729809 37 H 7.305740 8.491637 9.182176 8.824758 7.715163 38 H 9.049892 10.146358 10.639203 10.128649 9.060845 39 H 11.117487 12.107466 12.435852 11.836334 10.856625 40 H 9.948235 10.640404 10.486615 9.627542 8.888553 41 H 7.540179 8.314840 8.251952 7.403372 6.549132 42 H 4.108561 5.068071 5.162617 4.238440 2.986093 43 H 4.490514 5.728283 6.200799 5.532087 4.216202 21 22 23 24 25 21 C 0.000000 22 C 1.379084 0.000000 23 C 3.798046 2.433883 0.000000 24 C 3.533921 2.233740 1.409595 0.000000 25 C 4.818482 3.620913 2.560349 1.474865 0.000000 26 C 6.030842 4.740968 3.021925 2.510424 1.403138 27 C 7.235384 6.003311 4.407464 3.782327 2.425122 28 C 7.441568 6.357186 5.225288 4.275078 2.800341 29 C 6.502985 5.577569 4.979074 3.766066 2.424529 30 C 5.134769 4.192791 3.805821 2.487548 1.403810 31 C 8.823251 7.772057 6.629017 5.704902 4.230178 32 H 6.654634 7.855347 9.899532 10.059094 11.405986 33 H 4.701838 5.319412 6.657668 7.256285 8.697049 34 H 3.892311 4.612205 6.260690 6.606396 7.982293 35 H 6.042708 7.098535 9.185850 8.933007 9.978616 36 H 1.083315 2.081608 4.459036 3.865264 4.930212 37 H 4.843326 3.495043 1.079292 2.239967 2.941563 38 H 6.206080 4.849666 2.714775 2.746871 2.167314 39 H 8.163540 6.885920 5.056202 4.654618 3.405923 40 H 6.988214 6.220576 5.922954 4.632153 3.405879 41 H 4.520841 3.816902 4.087553 2.683235 2.151715 42 H 2.707943 3.895162 6.109543 5.908396 7.102974 43 H 2.756484 3.465963 5.206375 5.366409 6.679042 26 27 28 29 30 26 C 0.000000 27 C 1.387134 0.000000 28 C 2.413027 1.402242 0.000000 29 C 2.792333 2.429351 1.403327 0.000000 30 C 2.418847 2.792965 2.413406 1.386067 0.000000 31 C 3.719791 2.452283 1.429838 2.454383 3.720600 32 H 12.525440 13.780477 14.021526 13.037261 11.707426 33 H 9.526681 10.877730 11.455420 10.782898 9.419725 34 H 8.994136 10.279401 10.659709 9.827936 8.478293 35 H 11.238037 12.273643 12.187890 11.041405 9.885159 36 H 6.252630 7.332171 7.334313 6.248811 4.945475 37 H 2.883859 4.215208 5.265217 5.303734 4.317771 38 H 1.082306 2.127339 3.385046 3.874473 3.408274 39 H 2.146184 1.082309 2.157762 3.410140 3.875265 40 H 3.874823 3.409791 2.158335 1.082497 2.145627 41 H 3.397840 3.874579 3.395087 2.141847 1.081631 42 H 8.288723 9.443193 9.573597 8.572103 7.286291 43 H 7.666649 8.919748 9.299551 8.509661 7.188377 31 32 33 34 35 31 C 0.000000 32 H 15.382448 0.000000 33 H 12.870951 4.169396 0.000000 34 H 12.048361 5.345898 4.030185 0.000000 35 H 13.401605 6.310210 7.482493 4.258407 0.000000 36 H 8.654569 6.847322 5.474361 4.528251 5.866180 37 H 6.595733 10.738213 7.269078 7.007644 10.107103 38 H 4.577721 12.509615 9.241347 8.910531 11.518460 39 H 2.674865 14.650024 11.577648 11.091344 13.243990 40 H 2.676993 13.392421 11.421136 10.341505 11.158171 41 H 4.593502 10.985323 9.019097 7.930376 9.019001 42 H 10.897177 4.607566 3.834317 4.582304 6.196454 43 H 10.673144 5.144761 2.750612 4.556559 7.280262 36 37 38 39 40 36 H 0.000000 37 H 5.535689 0.000000 38 H 6.599334 2.217020 0.000000 39 H 8.326529 4.653627 2.447157 0.000000 40 H 6.578917 6.326338 4.956929 4.304142 0.000000 41 H 4.154231 4.807896 4.303850 4.956883 2.470842 42 H 2.684280 7.085290 8.446337 10.362166 8.922263 43 H 3.298390 6.041050 7.612277 9.725904 9.053582 41 42 43 41 H 0.000000 42 H 6.575802 0.000000 43 H 6.706995 1.776192 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): 0.3067402 0.0580188 0.0548228 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 2788.2930097805 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.63D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.002816 -0.002152 0.001449 Rot= 1.000000 0.000041 -0.000015 -0.000123 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3348 1786. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 948 578. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567340 A.U. after 13 cycles NFock= 13 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 0.000032876 0.000044006 -0.000000238 2 9 -0.000007041 0.000009075 -0.000024581 3 9 -0.000047827 -0.000062168 -0.000023274 4 8 0.000010176 0.000129412 -0.000011681 5 1 -0.000004947 -0.000008776 -0.000017413 6 7 -0.000003641 0.000067706 -0.000008771 7 7 0.000008327 -0.000055601 -0.000008389 8 7 0.000002882 -0.000010042 -0.000007218 9 7 -0.000004986 0.000029520 0.000036749 10 7 0.000033276 -0.000011763 -0.000025780 11 6 0.000001700 0.000017951 -0.000077554 12 6 -0.000003723 0.000015972 0.000096845 13 6 -0.000025844 -0.000006446 0.000005199 14 6 0.000022136 -0.000118309 0.000097336 15 6 -0.000024787 0.000097518 -0.000011997 16 6 -0.000018892 -0.000043901 0.000005415 17 6 0.000014358 0.000069090 0.000051781 18 6 0.000017502 -0.000096461 -0.000002087 19 6 -0.000073423 0.000067029 -0.000062168 20 6 0.000138136 -0.000059752 0.000103076 21 6 0.000001688 0.000008818 -0.000090270 22 6 -0.000046514 -0.000076591 0.000021035 23 6 -0.000002652 -0.000006541 -0.000011866 24 6 -0.000012387 0.000016795 0.000010155 25 6 0.000017528 0.000012945 -0.000019128 26 6 -0.000011256 0.000030935 -0.000005388 27 6 0.000007096 0.000028875 -0.000034136 28 6 0.000026361 -0.000003662 -0.000014324 29 6 0.000003144 -0.000037437 0.000020769 30 6 0.000009567 -0.000032810 -0.000012155 31 6 -0.000060264 0.000020207 0.000054598 32 1 0.000006772 0.000008823 -0.000023236 33 1 -0.000006215 -0.000022597 0.000000768 34 1 -0.000005932 -0.000014655 -0.000019059 35 1 -0.000015658 0.000020275 -0.000006325 36 1 0.000022275 0.000017362 0.000008620 37 1 -0.000001872 -0.000017943 0.000006205 38 1 0.000003753 -0.000029523 -0.000010275 39 1 -0.000000195 -0.000009861 0.000018933 40 1 -0.000001269 0.000013882 0.000010889 41 1 0.000004163 0.000004887 -0.000012603 42 1 -0.000013895 0.000008758 -0.000003512 43 1 0.000009505 -0.000015004 -0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138136 RMS 0.000039029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117281 RMS 0.000022871 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= -5.93D-07 DEPred=-7.21D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.35D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00318 0.00804 0.01048 0.01080 Eigenvalues --- 0.01170 0.01449 0.01513 0.01607 0.01738 Eigenvalues --- 0.01757 0.01775 0.01972 0.02036 0.02051 Eigenvalues --- 0.02066 0.02113 0.02119 0.02122 0.02139 Eigenvalues --- 0.02155 0.02157 0.02185 0.02189 0.02192 Eigenvalues --- 0.02258 0.02274 0.02292 0.02310 0.02408 Eigenvalues --- 0.02452 0.02481 0.02504 0.03213 0.03518 Eigenvalues --- 0.03934 0.04782 0.05463 0.06904 0.07229 Eigenvalues --- 0.07843 0.08604 0.09460 0.12386 0.12987 Eigenvalues --- 0.15762 0.15802 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16011 0.16046 0.16142 Eigenvalues --- 0.16179 0.17234 0.20370 0.21250 0.22043 Eigenvalues --- 0.22160 0.22990 0.23287 0.23564 0.23723 Eigenvalues --- 0.23881 0.24184 0.24494 0.24865 0.24968 Eigenvalues --- 0.25019 0.25198 0.25335 0.25549 0.25786 Eigenvalues --- 0.26093 0.26764 0.27034 0.30940 0.32175 Eigenvalues --- 0.33526 0.34604 0.34943 0.35154 0.35218 Eigenvalues --- 0.35392 0.35526 0.35544 0.35624 0.35704 Eigenvalues --- 0.35815 0.36034 0.36071 0.36297 0.37063 Eigenvalues --- 0.38656 0.40980 0.41221 0.41460 0.42169 Eigenvalues --- 0.42815 0.43646 0.44489 0.44619 0.45344 Eigenvalues --- 0.45521 0.46055 0.46450 0.46966 0.47965 Eigenvalues --- 0.48596 0.48687 0.50164 0.50909 0.52708 Eigenvalues --- 0.53100 0.53419 0.54205 0.54366 0.56153 Eigenvalues --- 0.59469 0.63660 1.30997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.12072486D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32090 -0.01229 0.00199 -0.19110 -0.04358 RFO-DIIS coefs: -0.01718 -0.02626 -0.03247 Iteration 1 RMS(Cart)= 0.00361598 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37663 -0.00004 0.00006 -0.00021 -0.00015 3.37648 R2 3.19012 0.00000 0.00003 -0.00017 -0.00014 3.18998 R3 2.58121 0.00002 -0.00017 0.00017 0.00000 2.58121 R4 2.62926 -0.00008 -0.00026 0.00019 -0.00007 2.62919 R5 1.82418 0.00001 -0.00008 0.00003 -0.00004 1.82414 R6 2.68351 -0.00012 0.00037 -0.00045 -0.00008 2.68343 R7 2.57720 -0.00002 0.00007 -0.00005 0.00002 2.57722 R8 2.49772 0.00007 -0.00005 0.00013 0.00008 2.49780 R9 2.57434 0.00003 -0.00002 0.00005 0.00003 2.57437 R10 2.49514 0.00001 -0.00003 0.00002 -0.00001 2.49514 R11 2.55265 -0.00004 0.00001 -0.00010 -0.00008 2.55257 R12 2.73995 0.00002 -0.00001 0.00006 0.00005 2.74000 R13 2.54305 0.00002 -0.00015 0.00014 -0.00001 2.54305 R14 2.52639 -0.00002 0.00022 -0.00021 0.00000 2.52639 R15 2.18451 -0.00003 0.00003 -0.00003 -0.00000 2.18451 R16 2.03968 0.00002 -0.00005 0.00008 0.00003 2.03970 R17 2.03717 0.00002 -0.00005 0.00007 0.00002 2.03719 R18 2.94961 -0.00001 -0.00006 0.00002 -0.00004 2.94957 R19 2.05193 0.00000 0.00002 -0.00002 -0.00000 2.05193 R20 2.06097 0.00001 -0.00002 0.00003 0.00001 2.06098 R21 2.96718 -0.00001 0.00010 -0.00017 -0.00007 2.96711 R22 2.80670 -0.00004 -0.00008 -0.00002 -0.00010 2.80659 R23 2.64694 0.00003 -0.00007 0.00008 0.00002 2.64696 R24 2.63971 -0.00008 0.00020 -0.00019 0.00002 2.63973 R25 2.61815 0.00000 0.00002 -0.00002 0.00000 2.61815 R26 2.04343 0.00002 0.00001 0.00005 0.00006 2.04349 R27 2.63245 -0.00005 0.00020 -0.00023 -0.00004 2.63241 R28 2.62162 0.00000 -0.00010 0.00018 0.00008 2.62170 R29 2.05415 0.00002 -0.00004 0.00008 0.00003 2.05418 R30 2.57979 0.00009 -0.00012 0.00023 0.00011 2.57990 R31 2.60609 0.00003 0.00006 -0.00005 0.00001 2.60610 R32 2.04717 0.00002 0.00001 0.00003 0.00005 2.04721 R33 2.66375 0.00002 -0.00016 0.00022 0.00006 2.66381 R34 2.03957 0.00002 -0.00004 0.00006 0.00002 2.03959 R35 2.78709 -0.00003 0.00007 -0.00012 -0.00005 2.78704 R36 2.65155 -0.00002 0.00005 -0.00006 -0.00001 2.65154 R37 2.65282 -0.00002 0.00001 -0.00005 -0.00004 2.65278 R38 2.62130 0.00000 0.00003 0.00001 0.00003 2.62133 R39 2.04526 0.00003 -0.00009 0.00010 0.00001 2.04527 R40 2.64985 -0.00001 0.00000 -0.00003 -0.00002 2.64983 R41 2.04527 0.00002 -0.00006 0.00006 0.00001 2.04527 R42 2.65190 -0.00002 0.00003 -0.00005 -0.00001 2.65189 R43 2.70200 0.00004 -0.00007 0.00011 0.00003 2.70204 R44 2.61929 0.00002 -0.00002 0.00005 0.00003 2.61932 R45 2.04562 0.00002 -0.00005 0.00005 0.00000 2.04562 R46 2.04399 0.00001 -0.00003 0.00004 0.00001 2.04400 A1 1.55110 0.00000 0.00001 0.00000 0.00001 1.55111 A2 1.92229 0.00002 0.00008 0.00005 0.00013 1.92242 A3 1.79534 0.00006 -0.00019 0.00028 0.00009 1.79543 A4 1.79229 0.00006 -0.00013 0.00023 0.00010 1.79239 A5 1.90847 -0.00002 0.00003 -0.00003 -0.00001 1.90847 A6 2.11598 0.00003 0.00002 0.00010 0.00012 2.11610 A7 2.25868 -0.00001 -0.00005 -0.00007 -0.00011 2.25857 A8 1.96781 -0.00002 0.00009 -0.00011 -0.00002 1.96779 A9 2.00347 -0.00007 0.00019 -0.00032 -0.00014 2.00333 A10 2.15419 0.00003 -0.00012 0.00016 0.00004 2.15423 A11 2.12551 0.00004 -0.00007 0.00017 0.00010 2.12560 A12 1.92520 -0.00003 0.00010 -0.00015 -0.00005 1.92516 A13 2.21291 0.00000 0.00005 -0.00002 0.00003 2.21295 A14 2.14507 0.00002 -0.00016 0.00017 0.00001 2.14508 A15 1.96880 0.00002 -0.00005 0.00001 -0.00003 1.96877 A16 1.87854 -0.00000 0.00002 -0.00002 0.00000 1.87854 A17 1.90013 -0.00001 0.00004 -0.00012 -0.00007 1.90006 A18 1.92714 -0.00002 0.00021 -0.00020 0.00001 1.92715 A19 1.87945 0.00001 -0.00006 0.00014 0.00009 1.87954 A20 1.90924 0.00001 -0.00018 0.00019 0.00001 1.90925 A21 1.82855 -0.00000 0.00011 0.00002 0.00012 1.82867 A22 1.95697 -0.00001 0.00038 -0.00029 0.00009 1.95706 A23 1.94758 0.00003 -0.00021 0.00030 0.00008 1.94766 A24 1.95002 -0.00000 0.00012 -0.00000 0.00012 1.95014 A25 1.92388 0.00001 -0.00006 0.00014 0.00009 1.92396 A26 1.85863 -0.00003 -0.00034 -0.00015 -0.00048 1.85814 A27 2.09719 0.00004 0.00023 -0.00005 0.00018 2.09737 A28 2.13802 -0.00007 -0.00010 -0.00003 -0.00013 2.13789 A29 2.04735 0.00004 -0.00013 0.00008 -0.00005 2.04730 A30 2.07355 -0.00004 0.00031 -0.00032 -0.00002 2.07353 A31 2.14384 0.00004 0.00016 0.00015 0.00031 2.14415 A32 2.06462 0.00000 -0.00046 0.00016 -0.00029 2.06433 A33 2.05681 0.00001 -0.00003 0.00002 -0.00001 2.05680 A34 2.08542 -0.00004 0.00026 -0.00023 0.00003 2.08545 A35 2.14009 0.00003 -0.00025 0.00024 -0.00001 2.14007 A36 2.06767 0.00002 -0.00010 0.00025 0.00015 2.06782 A37 2.07226 0.00000 -0.00009 -0.00003 -0.00012 2.07214 A38 2.14219 -0.00002 0.00019 -0.00022 -0.00004 2.14215 A39 2.07328 -0.00003 0.00032 -0.00058 -0.00026 2.07303 A40 2.04322 -0.00004 0.00010 -0.00025 -0.00015 2.04307 A41 2.07743 0.00005 0.00008 -0.00008 0.00000 2.07743 A42 2.16173 -0.00001 -0.00019 0.00035 0.00016 2.16189 A43 2.24062 0.00004 0.00022 -0.00004 0.00018 2.24081 A44 2.03732 -0.00002 -0.00010 -0.00001 -0.00011 2.03721 A45 2.00524 -0.00002 -0.00013 0.00005 -0.00007 2.00516 A46 1.95868 0.00002 -0.00006 0.00011 0.00005 1.95873 A47 2.19589 0.00000 0.00010 -0.00009 0.00001 2.19590 A48 2.12760 -0.00002 -0.00002 -0.00004 -0.00005 2.12754 A49 1.95524 -0.00001 0.00006 -0.00002 0.00004 1.95527 A50 2.09709 -0.00000 -0.00010 0.00003 -0.00006 2.09702 A51 2.23083 0.00001 0.00004 -0.00001 0.00003 2.23085 A52 1.99188 0.00001 -0.00010 0.00003 -0.00007 1.99181 A53 2.10714 -0.00002 -0.00000 -0.00003 -0.00003 2.10711 A54 2.18410 0.00002 0.00010 -0.00000 0.00010 2.18420 A55 2.11934 0.00000 -0.00001 -0.00000 -0.00001 2.11933 A56 2.08648 0.00000 0.00001 -0.00001 -0.00000 2.08648 A57 2.07736 -0.00000 -0.00000 0.00001 0.00001 2.07737 A58 2.10688 -0.00000 0.00001 -0.00002 -0.00001 2.10687 A59 2.10907 -0.00001 0.00004 -0.00003 0.00001 2.10909 A60 2.06720 0.00001 -0.00005 0.00005 -0.00000 2.06720 A61 2.09059 0.00001 -0.00005 0.00006 0.00001 2.09060 A62 2.09796 -0.00000 0.00000 0.00001 0.00001 2.09797 A63 2.09463 -0.00001 0.00005 -0.00006 -0.00001 2.09461 A64 2.09391 -0.00002 0.00006 -0.00006 -0.00000 2.09391 A65 2.09382 0.00001 -0.00004 0.00005 0.00001 2.09383 A66 2.09546 0.00000 -0.00003 0.00001 -0.00001 2.09545 A67 2.09111 0.00001 -0.00004 0.00004 -0.00000 2.09111 A68 2.09371 -0.00001 0.00005 -0.00007 -0.00002 2.09369 A69 2.09837 0.00000 -0.00001 0.00003 0.00002 2.09839 A70 2.10652 -0.00000 0.00002 -0.00002 0.00000 2.10652 A71 2.08335 -0.00000 0.00003 -0.00002 0.00001 2.08336 A72 2.09331 0.00001 -0.00005 0.00004 -0.00001 2.09330 A73 3.14136 -0.00000 0.00003 0.00001 0.00004 3.14140 A74 3.14087 0.00004 -0.00035 0.00101 0.00067 3.14153 D1 -0.00753 0.00001 -0.00016 0.00061 0.00045 -0.00708 D2 3.08613 0.00000 0.00030 0.00026 0.00056 3.08669 D3 0.00109 -0.00001 0.00012 -0.00048 -0.00036 0.00073 D4 3.13402 -0.00000 0.00010 -0.00012 -0.00002 3.13400 D5 -2.80881 0.00002 0.00422 -0.00032 0.00390 -2.80491 D6 -0.69062 0.00001 0.00465 -0.00047 0.00418 -0.68644 D7 1.39277 -0.00001 0.00434 -0.00066 0.00368 1.39645 D8 0.00255 0.00000 -0.00004 0.00008 0.00004 0.00259 D9 3.13706 -0.00000 0.00007 -0.00014 -0.00007 3.13699 D10 -0.00278 0.00000 0.00001 0.00001 0.00002 -0.00276 D11 3.14103 -0.00001 0.00023 -0.00026 -0.00002 3.14101 D12 -0.00058 0.00001 -0.00004 0.00013 0.00009 -0.00049 D13 -3.13216 0.00001 0.00020 0.00007 0.00027 -3.13189 D14 -0.00124 -0.00000 0.00005 -0.00014 -0.00008 -0.00133 D15 -3.13588 0.00000 -0.00006 0.00009 0.00003 -3.13585 D16 0.00224 -0.00000 0.00002 -0.00009 -0.00007 0.00216 D17 -3.14147 0.00000 -0.00019 0.00016 -0.00003 -3.14150 D18 3.13274 -0.00000 -0.00025 -0.00002 -0.00027 3.13247 D19 -0.01096 0.00000 -0.00046 0.00023 -0.00023 -0.01119 D20 1.76335 -0.00001 -0.00131 -0.00018 -0.00149 1.76186 D21 -0.36690 0.00000 -0.00156 0.00009 -0.00148 -0.36838 D22 -2.43471 -0.00000 -0.00138 -0.00006 -0.00145 -2.43616 D23 -1.36601 -0.00001 -0.00101 -0.00025 -0.00127 -1.36728 D24 2.78693 0.00000 -0.00127 0.00001 -0.00126 2.78567 D25 0.71911 -0.00000 -0.00108 -0.00014 -0.00123 0.71789 D26 0.01223 -0.00001 0.00016 -0.00058 -0.00042 0.01180 D27 -3.08358 -0.00000 -0.00029 -0.00024 -0.00053 -3.08411 D28 -0.01162 0.00000 -0.00007 0.00022 0.00015 -0.01147 D29 3.14152 0.00000 -0.00015 0.00015 0.00001 3.14153 D30 1.13886 -0.00002 0.00103 -0.00006 0.00097 1.13983 D31 -0.98390 -0.00001 0.00044 0.00028 0.00072 -0.98318 D32 -3.04686 0.00003 0.00081 0.00037 0.00119 -3.04567 D33 -3.04169 -0.00002 0.00118 -0.00022 0.00096 -3.04072 D34 1.11874 -0.00001 0.00058 0.00012 0.00071 1.11945 D35 -0.94422 0.00003 0.00096 0.00021 0.00118 -0.94304 D36 -0.95819 -0.00002 0.00105 -0.00002 0.00103 -0.95716 D37 -3.08094 -0.00001 0.00045 0.00032 0.00077 -3.08017 D38 1.13928 0.00003 0.00083 0.00041 0.00124 1.14052 D39 -0.02929 0.00001 0.00008 0.00035 0.00043 -0.02886 D40 -3.13173 0.00001 0.00002 0.00016 0.00019 -3.13154 D41 2.01753 -0.00000 0.00055 0.00018 0.00073 2.01825 D42 -1.08491 -0.00000 0.00049 -0.00001 0.00048 -1.08443 D43 -2.16411 -0.00001 0.00033 0.00026 0.00060 -2.16351 D44 1.01664 -0.00001 0.00028 0.00007 0.00035 1.01699 D45 0.09540 0.00001 -0.00213 -0.00017 -0.00229 0.09311 D46 -3.04258 0.00000 -0.00176 -0.00022 -0.00198 -3.04456 D47 -1.92874 -0.00002 -0.00210 -0.00045 -0.00255 -1.93129 D48 1.21646 -0.00002 -0.00173 -0.00051 -0.00224 1.21423 D49 2.23614 -0.00000 -0.00201 -0.00044 -0.00245 2.23369 D50 -0.90185 -0.00000 -0.00164 -0.00050 -0.00214 -0.90399 D51 -3.12087 0.00000 -0.00026 0.00004 -0.00022 -3.12109 D52 -0.03243 -0.00001 0.00000 -0.00024 -0.00024 -0.03267 D53 -0.01644 -0.00000 -0.00021 0.00022 0.00001 -0.01643 D54 3.07200 -0.00001 0.00005 -0.00006 -0.00001 3.07199 D55 0.06147 -0.00001 0.00093 -0.00068 0.00025 0.06172 D56 -3.12376 0.00000 0.00059 -0.00006 0.00054 -3.12323 D57 -3.04203 -0.00001 0.00087 -0.00086 0.00001 -3.04202 D58 0.05593 0.00000 0.00053 -0.00024 0.00029 0.05622 D59 3.13974 -0.00001 0.00014 -0.00048 -0.00034 3.13940 D60 -0.04684 -0.00000 -0.00036 0.00012 -0.00024 -0.04708 D61 0.04886 -0.00000 -0.00013 -0.00020 -0.00033 0.04853 D62 -3.13772 0.00001 -0.00064 0.00040 -0.00024 -3.13795 D63 -3.11465 0.00001 0.00012 0.00017 0.00029 -3.11436 D64 0.07526 0.00001 0.00019 0.00027 0.00047 0.07573 D65 0.07264 -0.00000 0.00064 -0.00045 0.00019 0.07283 D66 -3.02064 0.00000 0.00071 -0.00034 0.00037 -3.02027 D67 -0.03326 0.00001 -0.00033 0.00043 0.00010 -0.03315 D68 3.05796 0.00000 -0.00042 0.00033 -0.00009 3.05788 D69 3.06647 0.00001 -0.00061 0.00054 -0.00007 3.06640 D70 -0.03068 -0.00001 -0.00026 -0.00009 -0.00035 -0.03103 D71 0.06113 0.00002 -0.00025 0.00060 0.00035 0.06148 D72 -3.13274 0.00001 0.00026 0.00022 0.00047 -3.13226 D73 -3.08402 0.00002 -0.00061 0.00066 0.00004 -3.08397 D74 0.00530 0.00001 -0.00011 0.00027 0.00017 0.00547 D75 0.00566 0.00001 -0.00006 0.00026 0.00021 0.00587 D76 3.13512 0.00001 0.00002 0.00034 0.00036 3.13548 D77 -3.12645 -0.00000 -0.00004 -0.00013 -0.00016 -3.12661 D78 0.00301 -0.00000 0.00004 -0.00006 -0.00001 0.00300 D79 -3.02644 -0.00001 -0.00185 -0.00036 -0.00221 -3.02866 D80 0.11375 -0.00001 -0.00191 -0.00025 -0.00216 0.11159 D81 0.12803 -0.00001 -0.00193 -0.00044 -0.00237 0.12566 D82 -3.01496 -0.00001 -0.00199 -0.00032 -0.00232 -3.01728 D83 -3.14088 0.00000 -0.00004 0.00007 0.00004 -3.14084 D84 0.00902 -0.00000 -0.00018 0.00005 -0.00013 0.00889 D85 0.00211 -0.00000 0.00002 -0.00004 -0.00002 0.00209 D86 -3.13118 -0.00000 -0.00012 -0.00006 -0.00018 -3.13136 D87 3.13982 -0.00000 0.00004 -0.00007 -0.00002 3.13980 D88 0.00077 -0.00000 0.00006 -0.00009 -0.00003 0.00074 D89 -0.00313 0.00000 -0.00001 0.00005 0.00003 -0.00310 D90 3.14100 0.00000 -0.00000 0.00002 0.00002 3.14102 D91 0.00005 0.00000 -0.00000 0.00002 0.00001 0.00006 D92 -3.13921 -0.00000 -0.00005 0.00001 -0.00004 -3.13925 D93 3.13354 0.00000 0.00013 0.00004 0.00017 3.13370 D94 -0.00573 0.00000 0.00009 0.00003 0.00012 -0.00561 D95 -0.00123 -0.00000 -0.00002 0.00001 -0.00002 -0.00125 D96 3.14093 -0.00000 -0.00003 -0.00005 -0.00008 3.14085 D97 3.13804 -0.00000 0.00002 0.00001 0.00003 3.13807 D98 -0.00299 -0.00000 0.00002 -0.00005 -0.00003 -0.00301 D99 0.00021 0.00000 0.00003 -0.00000 0.00003 0.00024 D100 3.14149 0.00000 0.00007 -0.00003 0.00004 3.14153 D101 3.14124 0.00000 0.00004 0.00005 0.00009 3.14133 D102 -0.00067 0.00000 0.00008 0.00003 0.00010 -0.00056 D103 0.00199 -0.00000 -0.00001 -0.00003 -0.00004 0.00195 D104 3.14102 -0.00000 -0.00002 -0.00000 -0.00002 3.14100 D105 -3.13929 -0.00000 -0.00005 0.00000 -0.00005 -3.13934 D106 -0.00025 0.00000 -0.00007 0.00003 -0.00004 -0.00029 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017674 0.001800 NO RMS Displacement 0.003616 0.001200 NO Predicted change in Energy=-3.808275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.103426 5.339268 7.710715 2 9 0 -0.413741 7.453945 1.444062 3 9 0 2.938445 10.179395 4.786824 4 8 0 2.684148 5.919562 5.020549 5 1 0 1.749424 5.723318 4.880649 6 7 0 5.307620 6.043371 1.670647 7 7 0 4.961125 8.111568 2.516505 8 7 0 4.778464 7.165401 3.479445 9 7 0 1.867502 7.725444 8.746610 10 7 0 -0.027176 9.141339 15.988318 11 6 0 5.274395 7.389797 1.456181 12 6 0 4.989318 5.940986 2.949436 13 6 0 4.401948 7.530903 4.831106 14 6 0 2.880841 7.322869 5.112533 15 6 0 1.987248 8.113568 4.091951 16 6 0 1.150896 7.422619 3.205898 17 6 0 0.392988 8.147611 2.300652 18 6 0 0.387140 9.540312 2.271742 19 6 0 1.238689 10.223309 3.127956 20 6 0 2.017682 9.506393 3.989956 21 6 0 2.533234 7.836188 6.462143 22 6 0 2.167410 7.120278 7.582651 23 6 0 1.685149 5.504627 9.337759 24 6 0 1.606397 6.856681 9.728648 25 6 0 1.256743 7.330547 11.080809 26 6 0 1.111207 6.438306 12.153892 27 6 0 0.781095 6.900152 13.419558 28 6 0 0.590030 8.272940 13.632143 29 6 0 0.734503 9.174210 12.566240 30 6 0 1.065735 8.703013 11.305492 31 6 0 0.248771 8.753240 14.934964 32 1 0 5.491451 7.845470 0.502096 33 1 0 4.902425 5.031954 3.522388 34 1 0 1.105139 6.343046 3.163644 35 1 0 -0.315060 10.046259 1.614050 36 1 0 2.563616 8.910620 6.597412 37 1 0 1.505982 4.629212 9.943105 38 1 0 1.260961 5.375325 12.015890 39 1 0 0.673039 6.204802 14.241879 40 1 0 0.586903 10.233933 12.730568 41 1 0 1.177064 9.395819 10.482350 42 1 0 4.675711 8.571215 4.978885 43 1 0 4.957113 6.907186 5.532698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076648 0.000000 3 F 5.716050 5.462535 0.000000 4 O 2.812646 4.974184 4.273812 0.000000 5 H 2.877862 4.414123 4.612938 0.965294 0.000000 6 N 6.873503 5.897035 5.694755 4.256733 4.802844 7 N 6.544610 5.520125 3.677158 4.032338 4.648434 8 N 5.328624 5.584356 3.765510 2.883275 3.635665 9 N 2.612006 7.655390 4.780032 4.220386 4.355239 10 N 9.354887 14.646916 11.633828 11.748323 11.756678 11 C 7.306088 5.688510 4.932717 4.644964 5.189370 12 C 5.600019 5.809324 5.054323 3.098996 3.778079 13 C 4.287029 5.888026 3.026270 2.362868 3.210250 14 C 3.360001 4.932457 2.875612 1.420008 1.972927 15 C 4.561326 3.634717 2.378080 2.482263 2.528221 16 C 5.053815 2.356510 3.646158 2.811228 2.459807 17 C 6.330970 1.365917 4.097384 4.196601 3.791240 18 C 7.083562 2.383148 3.639124 5.093331 4.819923 19 C 6.753023 3.638049 2.375488 4.918689 4.856203 20 C 5.587158 4.075039 1.391307 3.790997 3.895761 21 C 2.824585 5.831974 2.908868 2.403004 2.753126 22 C 1.786755 6.667530 4.215370 2.876301 3.070346 23 C 1.688067 8.397359 6.643434 4.450671 4.462934 24 C 2.573254 8.548219 6.102164 4.919953 4.980769 25 C 4.004947 9.781240 7.110437 6.383974 6.424010 26 C 4.683397 10.865425 8.462166 7.323102 7.336116 27 C 6.064305 12.047690 9.483232 8.667555 8.673843 28 C 6.779389 12.256738 9.348224 9.169693 9.188766 29 C 6.336944 11.312852 8.147826 8.445787 8.485696 30 C 5.031302 10.049717 6.941165 7.061683 7.115097 31 C 8.202726 13.569507 10.594952 10.595113 10.607621 32 H 8.350087 5.992652 5.506717 5.657427 6.138243 33 H 5.046872 6.200573 5.652624 2.820121 3.502039 34 H 4.762353 2.549128 4.551187 2.474006 1.935787 35 H 8.073052 2.599755 4.546374 6.134257 5.798326 36 H 3.769055 6.127281 2.242436 3.383408 3.710670 37 H 2.417578 9.159596 7.709975 5.223470 5.185055 38 H 4.386978 10.903616 8.840387 7.159361 7.160402 39 H 6.741755 12.904479 10.503691 9.442397 9.435203 40 H 7.173319 11.666827 8.284672 9.080563 9.127887 41 H 4.999571 9.380415 6.012942 6.647326 6.722642 42 H 4.952275 6.296490 2.375126 3.316523 4.084523 43 H 3.917353 6.772146 3.916465 2.530626 3.480802 6 7 8 9 10 6 N 0.000000 7 N 2.261188 0.000000 8 N 2.193332 1.362297 0.000000 9 N 8.045684 6.966621 6.044036 0.000000 10 N 15.590162 14.402546 13.545125 7.618195 0.000000 11 C 1.363804 1.320370 2.095209 8.054187 15.567838 12 C 1.321779 2.213515 1.350763 6.821822 14.332478 13 C 3.608531 2.450965 1.449946 4.668237 12.111731 14 C 4.401471 3.418916 2.508534 3.794133 11.403776 15 C 4.601446 3.365410 3.010826 4.672347 12.109408 16 C 4.640870 3.932907 3.646949 5.595062 12.951143 17 C 5.383153 4.573376 4.646148 6.625919 13.730122 18 C 6.066386 4.798183 5.136388 6.885429 13.728631 19 C 6.012639 4.323177 4.690880 6.180939 12.967729 20 C 5.309934 3.574976 3.655514 5.081348 12.176839 21 C 5.819781 4.640965 3.793086 2.382069 9.950232 22 C 6.780298 5.869697 4.863737 1.345723 8.919424 23 C 8.496890 8.003603 6.829832 2.305371 7.770951 24 C 8.904600 8.052574 7.014973 1.336908 6.860881 25 C 10.325579 9.363747 8.379172 2.444884 5.386192 26 C 11.298862 10.511942 9.445818 3.719984 4.827538 27 C 12.619842 11.739538 10.717049 4.868041 3.503534 28 C 13.050058 11.945289 11.038428 5.079382 2.585850 29 C 12.224136 10.954028 10.146861 4.239361 3.505974 30 C 10.858062 9.631727 8.797477 2.854180 4.828607 31 C 14.452593 13.297976 12.420478 6.478609 1.155994 32 H 2.155659 2.099975 3.136153 9.006632 16.491137 33 H 2.148510 3.240258 2.137476 6.614993 14.020964 34 H 4.469865 4.291281 3.777474 5.801873 13.175160 35 H 6.902235 5.691712 6.141907 7.811733 14.405601 36 H 6.326428 4.800035 4.203934 2.551131 9.744463 37 H 9.213352 8.900517 7.675955 3.339004 7.697692 38 H 11.128602 10.555404 9.404684 4.071749 5.623375 39 H 13.399301 12.629641 11.558860 5.825553 3.487635 40 H 12.734513 11.312176 10.609823 4.878972 3.490529 41 H 10.293032 8.911964 8.184468 2.505923 5.641865 42 H 4.211145 2.521122 2.057958 4.774633 11.985400 43 H 3.972967 3.247764 2.077122 4.532601 11.796380 11 12 13 14 15 11 C 0.000000 12 C 2.100032 0.000000 13 C 3.488724 2.532493 0.000000 14 C 4.370639 3.321786 1.560847 0.000000 15 C 4.275098 3.877871 2.591646 1.570128 0.000000 16 C 4.479490 4.122438 3.636257 2.576415 1.400709 17 C 5.011541 5.139685 4.780721 3.843994 2.398245 18 C 5.401400 5.881706 5.167858 4.382430 2.812313 19 C 5.206779 5.695382 4.489541 3.879144 2.437341 20 C 4.637475 4.756619 3.208554 2.602498 1.396886 21 C 5.724761 4.686497 2.499115 1.485186 2.448030 22 C 6.874564 5.551628 3.568301 2.579053 3.633741 23 C 8.863172 7.205457 5.638857 4.752707 5.866544 24 C 9.064885 7.631538 5.679401 4.811451 5.787673 25 C 10.429694 9.054404 6.999375 6.185312 7.070424 26 C 11.518616 10.000454 8.102218 7.314014 8.280631 27 C 12.788740 11.324866 9.341837 8.578712 9.483218 28 C 13.075828 11.786093 9.619750 8.873230 9.643282 29 C 12.133762 11.001823 8.716818 7.974459 8.631796 30 C 10.791028 9.635713 7.377115 6.599405 7.296012 31 C 14.449688 13.192211 10.992312 10.269076 11.000109 32 H 1.079365 3.141444 4.475075 5.323957 5.023781 33 H 3.157056 1.078037 2.864954 3.444365 4.280071 34 H 4.625345 3.910804 3.880771 2.812710 2.185090 35 H 6.190615 6.839075 6.239121 5.465347 3.895627 36 H 6.007785 5.292493 2.898779 2.196918 2.691621 37 H 9.687603 7.922486 6.552783 5.699163 6.827031 38 H 11.474895 9.819430 8.132246 7.353454 8.415122 39 H 13.640043 12.092110 10.209111 9.458828 10.411127 40 H 12.536885 11.553406 9.179457 8.471771 9.004588 41 H 10.113554 9.122167 6.768629 6.002909 6.567934 42 H 3.763458 3.336933 1.085834 2.190385 2.867739 43 H 4.117229 2.758228 1.090624 2.158758 3.514428 16 17 18 19 20 16 C 0.000000 17 C 1.385464 0.000000 18 C 2.437333 1.393013 0.000000 19 C 2.803149 2.389177 1.387344 0.000000 20 C 2.389179 2.709183 2.368983 1.365226 0.000000 21 C 3.561605 4.689952 5.006918 4.300116 3.027720 22 C 4.503408 5.665996 6.101777 5.507779 4.315486 23 C 6.447002 7.627314 8.240156 7.811974 6.687578 24 C 6.563081 7.636360 8.018348 7.418796 6.334249 25 C 7.876161 8.860296 9.123538 8.462640 7.456107 26 C 9.002058 10.026162 10.382852 9.788260 8.768393 27 C 10.233698 11.195394 11.462959 10.824501 9.860985 28 C 10.475887 11.333898 11.432677 10.703394 9.825038 29 C 9.531918 10.322444 10.306861 9.509785 8.678107 30 C 8.200614 9.047000 9.097812 8.319453 7.420828 31 C 11.838723 12.649642 12.688413 11.939283 11.112582 32 H 5.131253 5.414833 5.661990 5.534912 5.195277 33 H 4.459755 5.615602 6.502093 6.366216 5.344246 34 H 1.081369 2.123292 3.396104 3.882725 3.394450 35 H 3.400954 2.139536 1.087026 2.176556 3.373140 36 H 3.963873 4.874008 4.883132 3.938998 2.729801 37 H 7.301998 8.486754 9.177174 8.821090 7.712893 38 H 9.045412 10.140257 10.632925 10.124170 9.058365 39 H 11.113249 12.101481 12.429463 11.831637 10.854054 40 H 9.946904 10.638303 10.483704 9.624712 8.886773 41 H 7.539294 8.313422 8.249784 7.401057 6.547522 42 H 4.109388 5.068934 5.163295 4.238924 2.986244 43 H 4.490763 5.728526 6.200955 5.532281 4.216181 21 22 23 24 25 21 C 0.000000 22 C 1.379091 0.000000 23 C 3.797972 2.433785 0.000000 24 C 3.533909 2.233724 1.409627 0.000000 25 C 4.818421 3.620862 2.560418 1.474838 0.000000 26 C 6.030940 4.740981 3.021882 2.510391 1.403133 27 C 7.235452 6.003316 4.407481 3.782304 2.425123 28 C 7.441484 6.357131 5.225379 4.275052 2.800342 29 C 6.502748 5.577456 4.979223 3.766042 2.424528 30 C 5.134487 4.192646 3.805958 2.487507 1.403791 31 C 8.823176 7.772017 6.629131 5.704893 4.230198 32 H 6.653818 7.855534 9.901334 10.059851 11.406449 33 H 4.703079 5.322325 6.662794 7.260240 8.700819 34 H 3.892175 4.610871 6.257719 6.604117 7.979953 35 H 6.041622 7.095648 9.180573 8.928164 9.973224 36 H 1.083339 2.081585 4.458922 3.865174 4.930051 37 H 4.843247 3.494945 1.079304 2.240021 2.941718 38 H 6.206338 4.849754 2.714598 2.746856 2.167322 39 H 8.163702 6.885968 5.056185 4.654606 3.405932 40 H 6.987884 6.220441 5.923144 4.632140 3.405883 41 H 4.520366 3.816690 4.087740 2.683210 2.151709 42 H 2.707495 3.895688 6.111236 5.909362 7.103667 43 H 2.757191 3.468452 5.210701 5.369902 6.682329 26 27 28 29 30 26 C 0.000000 27 C 1.387150 0.000000 28 C 2.413034 1.402229 0.000000 29 C 2.792331 2.429334 1.403321 0.000000 30 C 2.418832 2.792956 2.413414 1.386084 0.000000 31 C 3.719822 2.452297 1.429856 2.454385 3.720621 32 H 12.527211 13.781941 14.021583 13.036015 11.706225 33 H 9.531738 10.882531 11.458965 10.785227 9.421972 34 H 8.990755 10.276144 10.657359 9.826580 8.477068 35 H 11.231199 12.266603 12.181888 11.036871 9.881039 36 H 6.252704 7.332191 7.334107 6.248363 4.944973 37 H 2.883791 4.215252 5.265428 5.304058 4.318075 38 H 1.082312 2.127358 3.385055 3.874478 3.408267 39 H 2.146207 1.082312 2.157745 3.410121 3.875259 40 H 3.874821 3.409767 2.158319 1.082497 2.145656 41 H 3.397834 3.874576 3.395094 2.141861 1.081636 42 H 8.290701 9.444863 9.573956 8.571154 7.285276 43 H 7.671444 8.924222 9.302565 8.511201 7.189782 31 32 33 34 35 31 C 0.000000 32 H 15.382374 0.000000 33 H 12.874446 4.169531 0.000000 34 H 12.046011 5.346106 4.033242 0.000000 35 H 13.395393 6.308366 7.483793 4.258168 0.000000 36 H 8.654366 6.845410 5.474472 4.528835 5.866033 37 H 6.595972 10.740620 7.274863 7.004213 10.101176 38 H 4.577755 12.512638 9.247580 8.906347 11.510853 39 H 2.674866 14.652321 11.583210 11.087520 13.236132 40 H 2.676966 13.390103 11.422560 10.340870 11.154628 41 H 4.593518 10.982849 9.020127 7.930199 9.016443 42 H 10.897451 4.608013 3.833947 4.583538 6.197230 43 H 10.676095 5.145177 2.749696 4.557233 7.280480 36 37 38 39 40 36 H 0.000000 37 H 5.535585 0.000000 38 H 6.599630 2.216564 0.000000 39 H 8.326680 4.653573 2.447185 0.000000 40 H 6.578309 6.326733 4.956934 4.304111 0.000000 41 H 4.153394 4.808276 4.303854 4.956883 2.470872 42 H 2.682493 7.087316 8.449477 10.364572 8.920289 43 H 3.297907 6.045756 7.618393 9.731211 9.054021 41 42 43 41 H 0.000000 42 H 6.573327 0.000000 43 H 6.706796 1.776200 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): 0.3067476 0.0580232 0.0548381 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 2788.3843874244 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.64D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.002767 -0.002049 0.001496 Rot= 1.000000 0.000039 -0.000014 -0.000114 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 3.77D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1933 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2543 1387. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567374 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000010303 0.000036204 -0.000040761 2 9 -0.000014410 0.000010863 -0.000012168 3 9 -0.000036234 -0.000033585 -0.000026689 4 8 0.000014311 0.000111214 -0.000015359 5 1 -0.000005709 -0.000014020 0.000008248 6 7 -0.000001978 0.000033426 -0.000006499 7 7 -0.000007997 -0.000011693 0.000013138 8 7 0.000013026 0.000005303 -0.000008043 9 7 -0.000021592 0.000019028 0.000035598 10 7 0.000009868 -0.000016144 -0.000031284 11 6 0.000003794 -0.000031237 -0.000013677 12 6 -0.000003773 0.000017150 0.000030669 13 6 -0.000010187 0.000017693 -0.000022243 14 6 0.000040403 -0.000129522 0.000086289 15 6 -0.000038634 0.000120826 -0.000028757 16 6 -0.000035396 -0.000057914 -0.000003712 17 6 0.000037028 0.000052356 0.000046096 18 6 0.000009417 -0.000061282 -0.000003696 19 6 -0.000060369 0.000029797 -0.000058760 20 6 0.000099543 -0.000048384 0.000096494 21 6 0.000003040 0.000017373 -0.000050657 22 6 -0.000016025 -0.000062952 0.000006206 23 6 0.000005219 -0.000008410 0.000031769 24 6 -0.000007423 0.000011814 -0.000017124 25 6 0.000011721 -0.000002304 -0.000014685 26 6 -0.000012500 0.000030705 0.000014846 27 6 0.000008514 0.000011605 -0.000042500 28 6 0.000002243 0.000002265 -0.000007408 29 6 0.000004295 -0.000039083 0.000007231 30 6 0.000004658 -0.000007145 0.000003486 31 6 -0.000011529 0.000023558 0.000053521 32 1 0.000002160 0.000006570 -0.000011362 33 1 -0.000003194 -0.000020713 -0.000006249 34 1 0.000003931 -0.000004947 -0.000021419 35 1 -0.000006595 0.000020467 -0.000002291 36 1 0.000013807 0.000003241 0.000004516 37 1 0.000000409 -0.000009283 0.000006358 38 1 0.000004942 -0.000023242 -0.000006788 39 1 -0.000000700 -0.000009707 0.000015987 40 1 -0.000001624 0.000012864 0.000007795 41 1 0.000004214 0.000001281 -0.000008142 42 1 -0.000009847 0.000007191 -0.000003528 43 1 -0.000001130 -0.000011228 -0.000004446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129522 RMS 0.000032552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096039 RMS 0.000015357 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -3.39D-07 DEPred=-3.81D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.12D-02 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00390 0.00805 0.01058 0.01087 Eigenvalues --- 0.01173 0.01456 0.01516 0.01608 0.01743 Eigenvalues --- 0.01757 0.01775 0.01975 0.02047 0.02051 Eigenvalues --- 0.02079 0.02113 0.02121 0.02135 0.02155 Eigenvalues --- 0.02157 0.02161 0.02186 0.02190 0.02192 Eigenvalues --- 0.02259 0.02283 0.02292 0.02331 0.02408 Eigenvalues --- 0.02450 0.02481 0.02507 0.03247 0.03799 Eigenvalues --- 0.03998 0.04807 0.05453 0.06898 0.07169 Eigenvalues --- 0.07851 0.08609 0.09466 0.12563 0.13025 Eigenvalues --- 0.15711 0.15805 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16014 0.16060 0.16152 Eigenvalues --- 0.16299 0.17326 0.20346 0.21041 0.22043 Eigenvalues --- 0.22152 0.22998 0.23431 0.23660 0.23754 Eigenvalues --- 0.23886 0.24190 0.24447 0.24871 0.24981 Eigenvalues --- 0.25025 0.25203 0.25256 0.25687 0.25789 Eigenvalues --- 0.26686 0.26957 0.27455 0.31096 0.32386 Eigenvalues --- 0.33737 0.34607 0.34738 0.35159 0.35197 Eigenvalues --- 0.35356 0.35526 0.35544 0.35651 0.35710 Eigenvalues --- 0.35799 0.36031 0.36075 0.36348 0.36551 Eigenvalues --- 0.38454 0.41003 0.41331 0.41474 0.42118 Eigenvalues --- 0.42406 0.43736 0.44477 0.45006 0.45371 Eigenvalues --- 0.45690 0.46202 0.46500 0.47103 0.48029 Eigenvalues --- 0.48472 0.48688 0.49137 0.50939 0.51875 Eigenvalues --- 0.52750 0.53298 0.54206 0.54392 0.55513 Eigenvalues --- 0.59755 0.63375 1.31020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.74446475D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99767 0.33942 -0.07578 -0.41775 0.07109 RFO-DIIS coefs: 0.04047 0.04062 0.00267 0.00158 Iteration 1 RMS(Cart)= 0.00212371 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37648 -0.00003 -0.00013 -0.00004 -0.00017 3.37631 R2 3.18998 0.00003 -0.00015 0.00015 -0.00001 3.18998 R3 2.58121 0.00001 0.00003 -0.00001 0.00002 2.58123 R4 2.62919 -0.00006 -0.00005 -0.00010 -0.00015 2.62904 R5 1.82414 0.00001 -0.00003 0.00002 -0.00002 1.82413 R6 2.68343 -0.00010 0.00004 -0.00021 -0.00018 2.68325 R7 2.57722 -0.00003 0.00003 -0.00005 -0.00002 2.57720 R8 2.49780 0.00001 0.00006 -0.00002 0.00005 2.49785 R9 2.57437 -0.00001 0.00001 -0.00002 -0.00001 2.57436 R10 2.49514 0.00001 -0.00000 0.00002 0.00001 2.49515 R11 2.55257 -0.00001 -0.00006 0.00002 -0.00004 2.55253 R12 2.74000 0.00000 0.00007 -0.00004 0.00003 2.74003 R13 2.54305 0.00002 -0.00001 0.00003 0.00002 2.54307 R14 2.52639 -0.00002 0.00005 -0.00004 0.00001 2.52640 R15 2.18451 -0.00004 0.00002 -0.00003 -0.00002 2.18450 R16 2.03970 0.00001 -0.00000 0.00003 0.00002 2.03973 R17 2.03719 0.00002 -0.00001 0.00004 0.00003 2.03722 R18 2.94957 -0.00001 0.00000 -0.00003 -0.00003 2.94954 R19 2.05193 0.00000 0.00001 0.00000 0.00001 2.05194 R20 2.06098 0.00000 -0.00001 0.00002 0.00001 2.06099 R21 2.96711 0.00004 -0.00005 0.00021 0.00016 2.96727 R22 2.80659 -0.00003 -0.00014 0.00003 -0.00011 2.80649 R23 2.64696 0.00004 -0.00003 0.00011 0.00007 2.64703 R24 2.63973 -0.00006 0.00003 -0.00008 -0.00005 2.63969 R25 2.61815 -0.00000 -0.00001 -0.00000 -0.00001 2.61814 R26 2.04349 0.00001 0.00001 0.00002 0.00003 2.04352 R27 2.63241 -0.00004 0.00001 -0.00007 -0.00006 2.63235 R28 2.62170 -0.00002 0.00010 -0.00010 0.00000 2.62170 R29 2.05418 0.00001 0.00000 0.00004 0.00004 2.05422 R30 2.57990 0.00007 0.00007 0.00008 0.00014 2.58005 R31 2.60610 0.00002 -0.00001 0.00007 0.00005 2.60616 R32 2.04721 0.00000 0.00003 -0.00000 0.00002 2.04724 R33 2.66381 0.00001 0.00003 -0.00000 0.00003 2.66384 R34 2.03959 0.00001 -0.00000 0.00003 0.00003 2.03961 R35 2.78704 -0.00001 -0.00001 -0.00003 -0.00004 2.78700 R36 2.65154 -0.00001 0.00001 -0.00002 -0.00001 2.65153 R37 2.65278 -0.00001 -0.00004 0.00001 -0.00002 2.65276 R38 2.62133 -0.00001 0.00005 -0.00005 -0.00000 2.62133 R39 2.04527 0.00002 -0.00004 0.00007 0.00004 2.04531 R40 2.64983 -0.00000 -0.00002 0.00001 -0.00001 2.64981 R41 2.04527 0.00002 -0.00003 0.00006 0.00003 2.04530 R42 2.65189 -0.00002 0.00001 -0.00003 -0.00002 2.65187 R43 2.70204 0.00002 -0.00000 0.00005 0.00005 2.70208 R44 2.61932 0.00001 0.00003 -0.00000 0.00003 2.61934 R45 2.04562 0.00002 -0.00003 0.00005 0.00002 2.04565 R46 2.04400 0.00001 -0.00000 0.00002 0.00002 2.04401 A1 1.55111 -0.00000 0.00003 -0.00001 0.00002 1.55113 A2 1.92242 0.00002 0.00006 0.00012 0.00018 1.92261 A3 1.79543 0.00001 -0.00001 0.00004 0.00003 1.79545 A4 1.79239 0.00001 0.00004 -0.00002 0.00002 1.79241 A5 1.90847 -0.00000 -0.00001 0.00002 0.00001 1.90848 A6 2.11610 0.00001 0.00011 -0.00003 0.00008 2.11618 A7 2.25857 -0.00001 -0.00010 0.00001 -0.00010 2.25847 A8 1.96779 -0.00001 0.00002 -0.00005 -0.00003 1.96776 A9 2.00333 -0.00001 -0.00003 -0.00000 -0.00003 2.00330 A10 2.15423 0.00001 -0.00001 0.00001 0.00000 2.15423 A11 2.12560 0.00001 0.00004 -0.00001 0.00003 2.12564 A12 1.92516 -0.00001 0.00002 -0.00004 -0.00002 1.92514 A13 2.21295 -0.00001 0.00005 -0.00010 -0.00005 2.21290 A14 2.14508 0.00002 -0.00007 0.00014 0.00007 2.14515 A15 1.96877 0.00002 -0.00002 0.00004 0.00002 1.96879 A16 1.87854 0.00000 -0.00000 0.00008 0.00007 1.87862 A17 1.90006 -0.00001 -0.00003 -0.00012 -0.00015 1.89991 A18 1.92715 -0.00001 0.00012 -0.00012 0.00000 1.92715 A19 1.87954 -0.00000 -0.00003 0.00003 0.00000 1.87954 A20 1.90925 0.00001 -0.00004 0.00009 0.00005 1.90930 A21 1.82867 -0.00001 0.00013 -0.00005 0.00008 1.82875 A22 1.95706 0.00001 0.00013 -0.00003 0.00010 1.95716 A23 1.94766 0.00001 -0.00011 0.00022 0.00011 1.94777 A24 1.95014 -0.00001 0.00009 -0.00012 -0.00003 1.95012 A25 1.92396 0.00002 -0.00003 0.00014 0.00011 1.92407 A26 1.85814 -0.00002 -0.00021 -0.00015 -0.00036 1.85778 A27 2.09737 0.00002 0.00008 0.00002 0.00010 2.09748 A28 2.13789 -0.00004 0.00000 -0.00015 -0.00015 2.13774 A29 2.04730 0.00003 -0.00007 0.00012 0.00005 2.04735 A30 2.07353 -0.00004 0.00007 -0.00017 -0.00010 2.07344 A31 2.14415 0.00003 0.00011 0.00013 0.00024 2.14439 A32 2.06433 0.00001 -0.00017 0.00002 -0.00016 2.06417 A33 2.05680 0.00001 -0.00002 0.00004 0.00002 2.05682 A34 2.08545 -0.00004 0.00009 -0.00016 -0.00007 2.08538 A35 2.14007 0.00003 -0.00008 0.00013 0.00005 2.14013 A36 2.06782 0.00001 0.00012 -0.00004 0.00008 2.06790 A37 2.07214 0.00001 -0.00015 0.00014 -0.00001 2.07213 A38 2.14215 -0.00002 0.00003 -0.00010 -0.00007 2.14207 A39 2.07303 -0.00001 -0.00020 0.00007 -0.00013 2.07290 A40 2.04307 -0.00000 -0.00011 0.00006 -0.00005 2.04302 A41 2.07743 0.00002 -0.00001 0.00003 0.00002 2.07745 A42 2.16189 -0.00001 0.00013 -0.00010 0.00003 2.16192 A43 2.24081 -0.00001 0.00002 0.00008 0.00010 2.24090 A44 2.03721 0.00001 -0.00002 -0.00002 -0.00005 2.03716 A45 2.00516 0.00001 0.00001 -0.00006 -0.00005 2.00511 A46 1.95873 0.00001 -0.00000 0.00005 0.00005 1.95878 A47 2.19590 -0.00002 -0.00003 0.00002 -0.00000 2.19590 A48 2.12754 0.00000 0.00004 -0.00008 -0.00004 2.12750 A49 1.95527 -0.00001 0.00005 -0.00007 -0.00002 1.95525 A50 2.09702 0.00001 -0.00007 0.00005 -0.00002 2.09700 A51 2.23085 0.00001 0.00003 0.00001 0.00004 2.23089 A52 1.99181 0.00001 -0.00009 0.00008 -0.00001 1.99180 A53 2.10711 -0.00001 0.00002 -0.00006 -0.00004 2.10707 A54 2.18420 0.00000 0.00007 -0.00002 0.00006 2.18426 A55 2.11933 0.00000 0.00000 -0.00000 -0.00000 2.11933 A56 2.08648 0.00000 -0.00002 0.00003 0.00002 2.08650 A57 2.07737 -0.00001 0.00002 -0.00003 -0.00001 2.07736 A58 2.10687 0.00000 -0.00001 0.00001 0.00000 2.10687 A59 2.10909 -0.00001 0.00002 -0.00003 -0.00001 2.10908 A60 2.06720 0.00000 -0.00001 0.00002 0.00001 2.06721 A61 2.09060 0.00001 -0.00002 0.00004 0.00002 2.09062 A62 2.09797 -0.00000 0.00001 -0.00001 0.00001 2.09798 A63 2.09461 -0.00001 0.00001 -0.00004 -0.00003 2.09458 A64 2.09391 -0.00001 0.00004 -0.00006 -0.00003 2.09388 A65 2.09383 0.00001 -0.00001 0.00004 0.00003 2.09386 A66 2.09545 0.00000 -0.00002 0.00002 0.00000 2.09545 A67 2.09111 0.00001 -0.00002 0.00004 0.00002 2.09113 A68 2.09369 -0.00001 0.00001 -0.00005 -0.00003 2.09366 A69 2.09839 0.00000 0.00001 0.00000 0.00001 2.09840 A70 2.10652 -0.00000 0.00000 -0.00001 -0.00000 2.10651 A71 2.08336 -0.00000 0.00002 -0.00003 -0.00000 2.08336 A72 2.09330 0.00001 -0.00003 0.00003 0.00001 2.09331 A73 3.14140 -0.00000 0.00009 -0.00009 -0.00000 3.14140 A74 3.14153 -0.00000 -0.00009 -0.00001 -0.00009 3.14144 D1 -0.00708 -0.00000 0.00003 -0.00002 0.00001 -0.00707 D2 3.08669 -0.00000 0.00039 -0.00033 0.00007 3.08676 D3 0.00073 0.00000 0.00000 0.00003 0.00003 0.00076 D4 3.13400 0.00000 0.00003 0.00009 0.00011 3.13411 D5 -2.80491 0.00001 0.00200 -0.00030 0.00170 -2.80321 D6 -0.68644 -0.00000 0.00226 -0.00049 0.00177 -0.68467 D7 1.39645 -0.00002 0.00201 -0.00055 0.00146 1.39791 D8 0.00259 -0.00000 0.00000 -0.00001 -0.00001 0.00258 D9 3.13699 -0.00000 0.00003 -0.00007 -0.00004 3.13695 D10 -0.00276 -0.00000 -0.00003 0.00005 0.00001 -0.00274 D11 3.14101 -0.00000 0.00010 -0.00015 -0.00005 3.14096 D12 -0.00049 -0.00000 -0.00005 0.00005 0.00000 -0.00049 D13 -3.13189 -0.00000 0.00008 0.00003 0.00011 -3.13178 D14 -0.00133 0.00000 0.00003 -0.00002 0.00000 -0.00132 D15 -3.13585 0.00000 -0.00000 0.00003 0.00003 -3.13582 D16 0.00216 0.00000 0.00005 -0.00007 -0.00001 0.00215 D17 -3.14150 0.00000 -0.00008 0.00012 0.00005 -3.14146 D18 3.13247 0.00000 -0.00008 -0.00004 -0.00012 3.13235 D19 -0.01119 0.00000 -0.00021 0.00015 -0.00007 -0.01126 D20 1.76186 0.00000 -0.00072 0.00003 -0.00069 1.76117 D21 -0.36838 0.00000 -0.00086 0.00011 -0.00075 -0.36913 D22 -2.43616 -0.00000 -0.00079 0.00002 -0.00077 -2.43693 D23 -1.36728 0.00000 -0.00057 0.00001 -0.00056 -1.36784 D24 2.78567 0.00000 -0.00071 0.00008 -0.00063 2.78504 D25 0.71789 -0.00000 -0.00064 -0.00001 -0.00065 0.71724 D26 0.01180 0.00000 -0.00005 0.00000 -0.00005 0.01175 D27 -3.08411 0.00000 -0.00040 0.00029 -0.00011 -3.08422 D28 -0.01147 0.00000 0.00006 0.00002 0.00008 -0.01139 D29 3.14153 -0.00000 -0.00003 -0.00009 -0.00011 3.14141 D30 1.13983 -0.00001 -0.00054 -0.00027 -0.00081 1.13902 D31 -0.98318 -0.00002 -0.00084 -0.00013 -0.00097 -0.98415 D32 -3.04567 0.00000 -0.00062 0.00004 -0.00058 -3.04625 D33 -3.04072 -0.00001 -0.00048 -0.00023 -0.00071 -3.04143 D34 1.11945 -0.00001 -0.00077 -0.00009 -0.00086 1.11859 D35 -0.94304 0.00001 -0.00055 0.00008 -0.00047 -0.94351 D36 -0.95716 -0.00000 -0.00048 -0.00016 -0.00064 -0.95780 D37 -3.08017 -0.00001 -0.00077 -0.00003 -0.00080 -3.08097 D38 1.14052 0.00001 -0.00055 0.00015 -0.00041 1.14012 D39 -0.02886 -0.00000 0.00042 -0.00022 0.00020 -0.02866 D40 -3.13154 -0.00000 0.00026 -0.00002 0.00024 -3.13131 D41 2.01825 -0.00001 0.00073 -0.00039 0.00035 2.01860 D42 -1.08443 -0.00001 0.00057 -0.00018 0.00039 -1.08405 D43 -2.16351 0.00000 0.00062 -0.00038 0.00023 -2.16328 D44 1.01699 0.00000 0.00045 -0.00018 0.00027 1.01726 D45 0.09311 -0.00001 -0.00149 -0.00015 -0.00164 0.09147 D46 -3.04456 -0.00000 -0.00122 -0.00016 -0.00138 -3.04594 D47 -1.93129 -0.00001 -0.00156 -0.00031 -0.00188 -1.93316 D48 1.21423 -0.00001 -0.00129 -0.00032 -0.00161 1.21261 D49 2.23369 -0.00001 -0.00153 -0.00016 -0.00169 2.23200 D50 -0.90399 -0.00000 -0.00126 -0.00017 -0.00142 -0.90541 D51 -3.12109 0.00000 -0.00020 0.00016 -0.00003 -3.12113 D52 -0.03267 -0.00001 0.00008 -0.00034 -0.00026 -0.03292 D53 -0.01643 -0.00000 -0.00004 -0.00004 -0.00008 -0.01650 D54 3.07199 -0.00001 0.00024 -0.00054 -0.00030 3.07170 D55 0.06172 -0.00000 0.00028 -0.00005 0.00023 0.06195 D56 -3.12323 -0.00000 0.00050 -0.00034 0.00017 -3.12306 D57 -3.04202 -0.00000 0.00011 0.00015 0.00026 -3.04175 D58 0.05622 -0.00000 0.00034 -0.00013 0.00021 0.05642 D59 3.13940 -0.00000 -0.00003 -0.00010 -0.00014 3.13927 D60 -0.04708 0.00000 -0.00027 0.00019 -0.00008 -0.04716 D61 0.04853 0.00001 -0.00031 0.00037 0.00006 0.04859 D62 -3.13795 0.00001 -0.00054 0.00066 0.00012 -3.13784 D63 -3.11436 0.00000 0.00006 0.00013 0.00018 -3.11418 D64 0.07573 0.00000 0.00013 0.00013 0.00026 0.07598 D65 0.07283 -0.00000 0.00030 -0.00017 0.00012 0.07295 D66 -3.02027 0.00000 0.00037 -0.00017 0.00020 -3.02007 D67 -0.03315 0.00000 -0.00001 0.00001 0.00001 -0.03315 D68 3.05788 0.00000 -0.00009 0.00001 -0.00007 3.05780 D69 3.06640 0.00000 -0.00009 -0.00014 -0.00023 3.06617 D70 -0.03103 -0.00000 -0.00032 0.00015 -0.00017 -0.03120 D71 0.06148 0.00001 -0.00013 0.00054 0.00041 0.06189 D72 -3.13226 0.00001 0.00026 0.00021 0.00047 -3.13179 D73 -3.08397 0.00000 -0.00040 0.00055 0.00015 -3.08382 D74 0.00547 0.00000 -0.00001 0.00022 0.00021 0.00568 D75 0.00587 -0.00000 -0.00003 -0.00004 -0.00007 0.00580 D76 3.13548 -0.00000 0.00006 0.00008 0.00013 3.13561 D77 -3.12661 -0.00000 -0.00006 -0.00010 -0.00016 -3.12677 D78 0.00300 0.00000 0.00003 0.00002 0.00004 0.00304 D79 -3.02866 -0.00001 -0.00109 -0.00045 -0.00154 -3.03020 D80 0.11159 -0.00001 -0.00113 -0.00037 -0.00150 0.11009 D81 0.12566 -0.00001 -0.00118 -0.00058 -0.00176 0.12390 D82 -3.01728 -0.00001 -0.00122 -0.00049 -0.00171 -3.01899 D83 -3.14084 0.00000 -0.00004 0.00008 0.00003 -3.14081 D84 0.00889 0.00000 -0.00014 0.00009 -0.00006 0.00884 D85 0.00209 0.00000 -0.00000 -0.00001 -0.00001 0.00208 D86 -3.13136 -0.00000 -0.00010 0.00001 -0.00010 -3.13146 D87 3.13980 -0.00000 0.00004 -0.00006 -0.00002 3.13978 D88 0.00074 -0.00000 0.00006 -0.00010 -0.00005 0.00069 D89 -0.00310 0.00000 0.00000 0.00002 0.00002 -0.00308 D90 3.14102 -0.00000 0.00002 -0.00003 -0.00001 3.14101 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.13925 0.00000 -0.00002 0.00001 -0.00001 -3.13927 D93 3.13370 0.00000 0.00010 -0.00001 0.00009 3.13379 D94 -0.00561 0.00000 0.00008 -0.00001 0.00007 -0.00554 D95 -0.00125 -0.00000 0.00000 -0.00001 -0.00000 -0.00125 D96 3.14085 -0.00000 -0.00000 -0.00002 -0.00002 3.14083 D97 3.13807 -0.00000 0.00002 -0.00001 0.00001 3.13808 D98 -0.00301 -0.00000 0.00002 -0.00003 -0.00001 -0.00302 D99 0.00024 0.00000 -0.00001 0.00002 0.00002 0.00026 D100 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D101 3.14133 0.00000 0.00000 0.00003 0.00003 3.14136 D102 -0.00056 0.00000 0.00003 0.00001 0.00004 -0.00052 D103 0.00195 -0.00000 0.00000 -0.00003 -0.00002 0.00193 D104 3.14100 0.00000 -0.00002 0.00002 0.00000 3.14100 D105 -3.13934 -0.00000 -0.00003 -0.00001 -0.00003 -3.13937 D106 -0.00029 0.00000 -0.00005 0.00004 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010306 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-1.664779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.103266 5.339252 7.710381 2 9 0 -0.415344 7.453251 1.446573 3 9 0 2.938630 10.179185 4.786947 4 8 0 2.686474 5.919550 5.020623 5 1 0 1.752050 5.722593 4.879780 6 7 0 5.308610 6.043105 1.670472 7 7 0 4.959763 8.111546 2.514685 8 7 0 4.779192 7.166008 3.478631 9 7 0 1.868265 7.725387 8.746503 10 7 0 -0.028131 9.141673 15.987667 11 6 0 5.273287 7.389269 1.454773 12 6 0 4.991419 5.941425 2.949618 13 6 0 4.403028 7.532090 4.830250 14 6 0 2.882271 7.322889 5.112613 15 6 0 1.987428 8.113272 4.092752 16 6 0 1.150626 7.422087 3.207248 17 6 0 0.391715 8.147008 2.302793 18 6 0 0.385211 9.539679 2.274222 19 6 0 1.237179 10.222960 3.129797 20 6 0 2.017292 9.506099 3.990951 21 6 0 2.534929 7.836029 6.462297 22 6 0 2.168301 7.120157 7.582600 23 6 0 1.684403 5.504586 9.337274 24 6 0 1.606206 6.856646 9.728312 25 6 0 1.256411 7.330592 11.080386 26 6 0 1.108075 6.438141 12.152906 27 6 0 0.777828 6.900060 13.418507 28 6 0 0.589444 8.273129 13.631623 29 6 0 0.736736 9.174597 12.566290 30 6 0 1.068068 8.703330 11.305579 31 6 0 0.248024 8.753521 14.934395 32 1 0 5.489002 7.844370 0.500096 33 1 0 4.906244 5.032748 3.523419 34 1 0 1.105266 6.342499 3.164523 35 1 0 -0.317873 10.045464 1.617317 36 1 0 2.565996 8.910421 6.597821 37 1 0 1.504601 4.629149 9.942425 38 1 0 1.255649 5.374889 12.014487 39 1 0 0.667586 6.204534 14.240409 40 1 0 0.591227 10.234555 12.731039 41 1 0 1.181568 9.396313 10.482871 42 1 0 4.675960 8.572731 4.977284 43 1 0 4.959119 6.909213 5.531860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074439 0.000000 3 F 5.715702 5.462413 0.000000 4 O 2.812770 4.974670 4.273485 0.000000 5 H 2.877951 4.413580 4.612787 0.965286 0.000000 6 N 6.873874 5.899347 5.695294 4.256099 4.801198 7 N 6.545261 5.519600 3.677401 4.031428 4.646525 8 N 5.329665 5.585246 3.765447 2.882857 3.634591 9 N 2.611975 7.653620 4.779632 4.220508 4.356172 10 N 9.354930 14.643910 11.633324 11.748498 11.757734 11 C 7.306452 5.688996 4.933319 4.644025 5.187253 12 C 5.600796 5.811871 5.054535 3.098760 3.777158 13 C 4.288660 5.888310 3.025466 2.362855 3.210049 14 C 3.360069 4.932658 2.875354 1.419914 1.972957 15 C 4.560246 3.634722 2.377959 2.482342 2.527877 16 C 5.052122 2.356524 3.646094 2.811544 2.459138 17 C 6.328895 1.365926 4.097261 4.196914 3.790669 18 C 7.081464 2.383081 3.639053 5.093512 4.819474 19 C 6.751479 3.638043 2.375500 4.918843 4.856010 20 C 5.586069 4.075017 1.391229 3.790958 3.895547 21 C 2.824526 5.831648 2.908633 2.402973 2.753883 22 C 1.786667 6.666108 4.215060 2.876401 3.071105 23 C 1.688064 8.394605 6.643074 4.450821 4.463334 24 C 2.573246 8.545747 6.101778 4.920107 4.981526 25 C 4.004938 9.778556 7.109973 6.384108 6.424860 26 C 4.683374 10.861713 8.461896 7.323232 7.336557 27 C 6.064290 12.043957 9.482909 8.667686 8.674411 28 C 6.779410 12.253866 9.347728 9.169852 9.189757 29 C 6.336965 11.310987 8.147129 8.445939 8.487027 30 C 5.031313 10.048045 6.940440 7.061822 7.116426 31 C 8.202776 13.566581 10.594460 10.595296 10.608671 32 H 8.350271 5.992503 5.507526 5.656347 6.135827 33 H 5.047899 6.204146 5.652771 2.820535 3.502077 34 H 4.761022 2.548995 4.551225 2.474714 1.935128 35 H 8.070674 2.599657 4.546345 6.134473 5.797884 36 H 3.768974 6.127568 2.242293 3.383397 3.711661 37 H 2.417574 9.156486 7.709623 5.223609 5.185289 38 H 4.386918 10.899202 8.840306 7.159472 7.160401 39 H 6.741747 12.900166 10.503497 9.442541 9.435556 40 H 7.173372 11.665677 8.283838 9.080740 9.129490 41 H 4.999597 9.379781 6.011964 6.647463 6.724306 42 H 4.954186 6.296072 2.373865 3.316519 4.084366 43 H 3.920030 6.772769 3.915352 2.530951 3.481173 6 7 8 9 10 6 N 0.000000 7 N 2.261159 0.000000 8 N 2.193316 1.362292 0.000000 9 N 8.045884 6.967211 6.044574 0.000000 10 N 15.590510 14.403523 13.545832 7.618178 0.000000 11 C 1.363793 1.320377 2.095227 8.054593 15.568588 12 C 1.321803 2.213502 1.350740 6.822059 14.332766 13 C 3.608512 2.451033 1.449962 4.668985 12.112550 14 C 4.401511 3.418652 2.508549 3.794122 11.403736 15 C 4.602530 3.365274 3.011378 4.671407 12.108223 16 C 4.642425 3.932496 3.647700 5.593777 12.949346 17 C 5.385360 4.573097 4.647032 6.624150 13.727396 18 C 6.068806 4.798324 5.137313 6.883424 13.725444 19 C 6.014762 4.323662 4.691747 6.179282 12.965146 20 C 5.311283 3.575231 3.656034 5.080198 12.175292 21 C 5.819748 4.641052 3.793139 2.382075 9.950209 22 C 6.780475 5.870168 4.864300 1.345732 8.919417 23 C 8.497337 8.004495 6.830940 2.305379 7.771030 24 C 8.904966 8.053417 7.015843 1.336912 6.860899 25 C 10.325910 9.364610 8.379961 2.444839 5.386230 26 C 11.299645 10.513376 9.447218 3.720010 4.827571 27 C 12.620566 11.740937 10.718339 4.868043 3.503567 28 C 13.050390 11.946217 11.039155 5.079351 2.585867 29 C 12.224039 10.954396 10.146991 4.239262 3.505984 30 C 10.857913 9.631994 8.797551 2.854043 4.828638 31 C 14.452943 13.298940 12.421200 6.478600 1.155986 32 H 2.155661 2.100011 3.136188 9.007059 16.492016 33 H 2.148519 3.240279 2.137510 6.615151 14.021013 34 H 4.471010 4.290567 3.778170 5.801124 13.173951 35 H 6.904999 5.691990 6.142949 7.809433 14.401657 36 H 6.326310 4.800033 4.203636 2.551072 9.744341 37 H 9.213846 8.901491 7.677189 3.339037 7.697863 38 H 11.129764 10.557271 9.406609 4.071837 5.623425 39 H 13.400317 12.631393 11.560519 5.825602 3.487653 40 H 12.734132 11.312169 10.609528 4.878861 3.490504 41 H 10.292466 8.911642 8.183919 2.505698 5.641896 42 H 4.211207 2.521434 2.058030 4.775788 11.986688 43 H 3.972733 3.247914 2.077033 4.533591 11.797476 11 12 13 14 15 11 C 0.000000 12 C 2.100063 0.000000 13 C 3.488781 2.532429 0.000000 14 C 4.370487 3.321971 1.560831 0.000000 15 C 4.275510 3.879128 2.591678 1.570212 0.000000 16 C 4.479797 4.124370 3.636531 2.576598 1.400748 17 C 5.012290 5.142009 4.780878 3.844104 2.398207 18 C 5.402689 5.883940 5.167837 4.382458 2.812257 19 C 5.208231 5.697220 4.489423 3.879214 2.437404 20 C 4.638391 4.757805 3.208250 2.602446 1.396862 21 C 5.724813 4.686446 2.499149 1.485128 2.447726 22 C 6.874854 5.551930 3.569190 2.579086 3.632909 23 C 8.863743 7.206201 5.640475 4.752775 5.865328 24 C 9.065462 7.632037 5.680620 4.811486 5.786533 25 C 10.430300 9.054803 7.000428 6.185288 7.069229 26 C 11.519708 10.001380 8.103994 7.314115 8.279215 27 C 12.789817 11.325678 9.343430 8.578773 9.481810 28 C 13.076516 11.786410 9.620640 8.873192 9.642093 29 C 12.133981 11.001641 8.716985 7.974299 8.630845 30 C 10.791154 9.635501 7.377238 6.599225 7.295084 31 C 14.450421 13.192520 10.993166 10.269049 10.998939 32 H 1.079378 3.141487 4.475164 5.323748 5.023993 33 H 3.157089 1.078052 2.864917 3.444815 4.281735 34 H 4.625081 3.912701 3.881367 2.813178 2.185282 35 H 6.192161 6.841545 6.239142 5.465385 3.895582 36 H 6.007850 5.292164 2.898066 2.196846 2.691757 37 H 9.688214 7.923340 6.554561 5.699236 6.825753 38 H 11.476354 9.820834 8.134664 7.353670 8.413567 39 H 13.641429 12.093251 10.211123 9.458975 10.409621 40 H 12.536807 11.552872 9.179085 8.471547 9.003845 41 H 10.113206 9.121465 6.767958 6.002595 6.567284 42 H 3.763704 3.336872 1.085838 2.190374 2.867351 43 H 4.117255 2.757831 1.090628 2.158748 3.514504 16 17 18 19 20 16 C 0.000000 17 C 1.385458 0.000000 18 C 2.437333 1.392979 0.000000 19 C 2.803280 2.389209 1.387346 0.000000 20 C 2.389228 2.709153 2.368961 1.365303 0.000000 21 C 3.561319 4.689515 5.006364 4.299669 3.027314 22 C 4.502281 5.664543 6.100194 5.506526 4.314564 23 C 6.445072 7.624786 8.237510 7.809983 6.686261 24 C 6.561368 7.634026 8.015793 7.416781 6.332922 25 C 7.874380 8.857786 9.120722 8.460380 7.454653 26 C 8.999709 10.022880 10.379329 9.785603 8.766786 27 C 10.231389 11.192099 11.459356 10.821748 9.859337 28 C 10.474101 11.331257 11.429629 10.700923 9.823518 29 C 9.530702 10.320579 10.304539 9.507729 8.676759 30 C 8.199474 9.045281 9.095668 8.317529 7.419518 31 C 11.836951 12.646972 12.685301 11.936760 11.111060 32 H 5.131130 5.415130 5.663062 5.536335 5.196170 33 H 4.462463 5.618676 6.504819 6.368302 5.345606 34 H 1.081385 2.123203 3.396039 3.882858 3.394575 35 H 3.400952 2.139515 1.087046 2.176531 3.373136 36 H 3.964139 4.874173 4.883165 3.938998 2.729776 37 H 7.299891 8.483975 9.174294 8.818964 7.711519 38 H 9.042650 10.136470 10.629012 10.121356 9.056716 39 H 11.110645 12.097768 12.425480 11.828689 10.852347 40 H 9.946131 10.637010 10.481904 9.622954 8.885575 41 H 7.538781 8.312539 8.248434 7.399604 6.546412 42 H 4.109135 5.068422 5.162563 4.238122 2.985388 43 H 4.491268 5.728891 6.200983 5.532058 4.215752 21 22 23 24 25 21 C 0.000000 22 C 1.379119 0.000000 23 C 3.797962 2.433743 0.000000 24 C 3.533917 2.233712 1.409643 0.000000 25 C 4.818384 3.620819 2.560452 1.474817 0.000000 26 C 6.031006 4.740983 3.021831 2.510366 1.403129 27 C 7.235490 6.003305 4.407459 3.782280 2.425121 28 C 7.441452 6.357107 5.225438 4.275052 2.800363 29 C 6.502615 5.577389 4.979317 3.766032 2.424526 30 C 5.134323 4.192556 3.806056 2.487490 1.403779 31 C 8.823162 7.772017 6.629218 5.704919 4.230244 32 H 6.653905 7.855787 9.901781 10.060400 11.407073 33 H 4.703033 5.322646 6.663617 7.260685 8.701098 34 H 3.892285 4.610227 6.256225 6.602924 7.978725 35 H 6.041019 7.093876 9.177495 8.925182 9.969883 36 H 1.083352 2.081586 4.458870 3.865121 4.929935 37 H 4.843237 3.494909 1.079317 2.240069 2.941827 38 H 6.206495 4.849795 2.714428 2.746833 2.167330 39 H 8.163809 6.885996 5.056143 4.654598 3.405946 40 H 6.987706 6.220375 5.923284 4.632151 3.405896 41 H 4.520076 3.816556 4.087881 2.683204 2.151703 42 H 2.707767 3.896921 6.113300 5.911057 7.105214 43 H 2.757063 3.469683 5.213244 5.371685 6.683842 26 27 28 29 30 26 C 0.000000 27 C 1.387148 0.000000 28 C 2.413040 1.402222 0.000000 29 C 2.792305 2.429296 1.403308 0.000000 30 C 2.418811 2.792936 2.413428 1.386097 0.000000 31 C 3.719860 2.452331 1.429881 2.454398 3.720659 32 H 12.528287 13.783041 14.022357 13.036356 11.706448 33 H 9.532537 10.883173 11.459084 10.784861 9.421613 34 H 8.988892 10.274351 10.656152 9.825977 8.476538 35 H 11.226965 12.262227 12.178175 11.034066 9.878490 36 H 6.252733 7.332180 7.333981 6.248088 4.944660 37 H 2.883732 4.215256 5.265575 5.304279 4.318298 38 H 1.082332 2.127377 3.385078 3.874472 3.408263 39 H 2.146223 1.082328 2.157733 3.410093 3.875255 40 H 3.874807 3.409735 2.158297 1.082509 2.145685 41 H 3.397822 3.874564 3.395113 2.141884 1.081645 42 H 8.293119 9.447090 9.575330 8.571624 7.285688 43 H 7.674028 8.926505 9.303789 8.511386 7.189921 31 32 33 34 35 31 C 0.000000 32 H 15.383218 0.000000 33 H 12.874531 4.169569 0.000000 34 H 12.044824 5.345272 4.036297 0.000000 35 H 13.391562 6.309738 7.486785 4.258065 0.000000 36 H 8.654253 6.845631 5.474035 4.529403 5.866041 37 H 6.596150 10.741074 7.275830 7.002499 10.097787 38 H 4.577808 12.514024 9.248899 8.903973 11.506145 39 H 2.674880 14.653713 11.584178 11.085389 13.231263 40 H 2.676944 13.390188 11.421841 10.340724 11.152446 41 H 4.593556 10.982636 9.019306 7.930310 9.014864 42 H 10.898778 4.608336 3.833828 4.583655 6.196506 43 H 10.677245 5.145283 2.749136 4.558249 7.280547 36 37 38 39 40 36 H 0.000000 37 H 5.535542 0.000000 38 H 6.599793 2.216201 0.000000 39 H 8.326761 4.653504 2.447215 0.000000 40 H 6.577949 6.327021 4.956940 4.304080 0.000000 41 H 4.152872 4.808563 4.303856 4.956886 2.470913 42 H 2.681812 7.089568 8.452629 10.367300 8.920057 43 H 3.296687 6.048593 7.621961 9.734098 9.053429 41 42 43 41 H 0.000000 42 H 6.572712 0.000000 43 H 6.705824 1.776239 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): 0.3066786 0.0580301 0.0548457 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 2788.4066921543 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.65D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.001002 -0.000777 0.000539 Rot= 1.000000 0.000013 -0.000007 -0.000046 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 3.11D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 948 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 948 578. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567389 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.000012817 0.000018895 -0.000038030 2 9 -0.000013120 0.000005703 -0.000004187 3 9 -0.000021980 0.000001085 -0.000009518 4 8 0.000001654 0.000075019 -0.000014168 5 1 -0.000005951 -0.000008446 0.000012124 6 7 0.000000112 0.000017361 0.000002751 7 7 -0.000009135 0.000003670 0.000014112 8 7 -0.000000301 0.000013434 0.000003314 9 7 -0.000015443 0.000006140 0.000022088 10 7 0.000008908 -0.000009846 -0.000014922 11 6 0.000003064 -0.000032925 -0.000003032 12 6 -0.000001795 0.000005447 -0.000002086 13 6 0.000009298 0.000010318 -0.000019758 14 6 0.000041604 -0.000099220 0.000046608 15 6 -0.000031882 0.000082910 -0.000034704 16 6 -0.000032415 -0.000041974 0.000000178 17 6 0.000034991 0.000019066 0.000031001 18 6 0.000001720 -0.000010998 -0.000004841 19 6 -0.000030337 -0.000000850 -0.000028438 20 6 0.000047545 -0.000028834 0.000042283 21 6 -0.000004599 0.000021583 -0.000016012 22 6 -0.000010898 -0.000032867 -0.000007475 23 6 -0.000006077 -0.000003889 0.000038620 24 6 0.000006638 0.000003042 -0.000027516 25 6 0.000004812 -0.000009595 -0.000006182 26 6 -0.000010347 0.000015364 0.000018189 27 6 0.000008139 -0.000004763 -0.000026287 28 6 0.000001764 0.000006894 0.000004519 29 6 0.000004561 -0.000022681 -0.000001818 30 6 0.000001272 0.000008019 0.000009827 31 6 -0.000009159 0.000009333 0.000019937 32 1 -0.000001133 0.000004560 -0.000001957 33 1 -0.000001195 -0.000007975 -0.000009355 34 1 0.000008850 -0.000000271 -0.000005652 35 1 0.000000659 0.000011335 0.000003112 36 1 0.000006418 -0.000004117 0.000002027 37 1 0.000001809 -0.000000312 0.000001536 38 1 0.000002351 -0.000008807 -0.000001639 39 1 0.000000380 -0.000005189 0.000006725 40 1 0.000000308 0.000005366 0.000003044 41 1 0.000002586 -0.000001733 -0.000002108 42 1 -0.000005680 -0.000003295 -0.000001496 43 1 -0.000000815 -0.000005957 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099220 RMS 0.000020757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064319 RMS 0.000009543 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.49D-07 DEPred=-1.66D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 6.65D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00418 0.00812 0.01028 0.01071 Eigenvalues --- 0.01121 0.01456 0.01516 0.01609 0.01743 Eigenvalues --- 0.01757 0.01779 0.01975 0.02048 0.02051 Eigenvalues --- 0.02097 0.02113 0.02121 0.02137 0.02149 Eigenvalues --- 0.02156 0.02157 0.02187 0.02190 0.02192 Eigenvalues --- 0.02238 0.02275 0.02292 0.02326 0.02409 Eigenvalues --- 0.02455 0.02479 0.02505 0.03432 0.03850 Eigenvalues --- 0.04161 0.04811 0.05449 0.06725 0.07083 Eigenvalues --- 0.07963 0.08608 0.09468 0.12643 0.12998 Eigenvalues --- 0.15677 0.15888 0.15970 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16017 0.16035 0.16088 Eigenvalues --- 0.16272 0.17372 0.20261 0.20610 0.22043 Eigenvalues --- 0.22143 0.22987 0.23363 0.23447 0.23696 Eigenvalues --- 0.23842 0.23950 0.24405 0.24872 0.24943 Eigenvalues --- 0.24997 0.25077 0.25321 0.25695 0.25788 Eigenvalues --- 0.26759 0.26885 0.27231 0.31098 0.32774 Eigenvalues --- 0.33584 0.34613 0.35019 0.35166 0.35245 Eigenvalues --- 0.35499 0.35536 0.35544 0.35589 0.35702 Eigenvalues --- 0.35815 0.36047 0.36076 0.36319 0.37562 Eigenvalues --- 0.38730 0.40951 0.41190 0.41437 0.41506 Eigenvalues --- 0.42209 0.43737 0.43976 0.44872 0.45263 Eigenvalues --- 0.45390 0.46029 0.46408 0.46850 0.47866 Eigenvalues --- 0.48426 0.48705 0.50466 0.51287 0.51659 Eigenvalues --- 0.52907 0.53363 0.54207 0.54526 0.54927 Eigenvalues --- 0.60115 0.64306 1.30741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.64194073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64552 -0.33640 -0.34359 -0.08424 0.03163 RFO-DIIS coefs: 0.02332 0.01574 0.02393 0.01888 0.00520 Iteration 1 RMS(Cart)= 0.00175084 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37631 -0.00002 -0.00024 0.00008 -0.00016 3.37615 R2 3.18998 0.00003 -0.00009 0.00017 0.00008 3.19006 R3 2.58123 0.00001 0.00010 -0.00008 0.00002 2.58125 R4 2.62904 -0.00002 -0.00010 -0.00007 -0.00017 2.62887 R5 1.82413 0.00001 0.00000 -0.00000 -0.00000 1.82412 R6 2.68325 -0.00006 -0.00028 0.00007 -0.00021 2.68304 R7 2.57720 -0.00002 -0.00003 -0.00002 -0.00004 2.57715 R8 2.49785 -0.00001 0.00009 -0.00007 0.00003 2.49787 R9 2.57436 -0.00001 -0.00000 -0.00002 -0.00002 2.57434 R10 2.49515 0.00001 0.00002 0.00001 0.00002 2.49517 R11 2.55253 0.00001 -0.00008 0.00006 -0.00002 2.55251 R12 2.74003 -0.00001 0.00008 -0.00007 0.00001 2.74004 R13 2.54307 0.00001 0.00006 -0.00004 0.00002 2.54308 R14 2.52640 -0.00001 -0.00003 0.00005 0.00002 2.52642 R15 2.18450 -0.00002 -0.00002 0.00000 -0.00002 2.18448 R16 2.03973 0.00000 0.00004 -0.00002 0.00001 2.03974 R17 2.03722 0.00000 0.00003 -0.00002 0.00001 2.03724 R18 2.94954 0.00000 0.00000 -0.00001 -0.00000 2.94954 R19 2.05194 -0.00000 0.00000 -0.00001 -0.00001 2.05193 R20 2.06099 0.00000 0.00001 -0.00000 0.00001 2.06100 R21 2.96727 0.00004 0.00011 0.00016 0.00027 2.96754 R22 2.80649 -0.00001 -0.00015 0.00002 -0.00013 2.80636 R23 2.64703 0.00002 0.00008 -0.00001 0.00006 2.64709 R24 2.63969 -0.00002 -0.00011 0.00005 -0.00006 2.63962 R25 2.61814 -0.00001 -0.00002 -0.00001 -0.00003 2.61811 R26 2.04352 0.00000 0.00002 -0.00001 0.00001 2.04353 R27 2.63235 -0.00001 -0.00013 0.00010 -0.00003 2.63232 R28 2.62170 -0.00002 0.00009 -0.00014 -0.00004 2.62166 R29 2.05422 0.00000 0.00005 -0.00003 0.00002 2.05424 R30 2.58005 0.00002 0.00023 -0.00010 0.00012 2.58017 R31 2.60616 0.00000 0.00005 0.00000 0.00005 2.60621 R32 2.04724 -0.00000 0.00003 -0.00003 0.00001 2.04724 R33 2.66384 -0.00000 0.00009 -0.00010 -0.00001 2.66383 R34 2.03961 0.00000 0.00004 -0.00003 0.00001 2.03962 R35 2.78700 0.00000 -0.00007 0.00007 -0.00000 2.78700 R36 2.65153 0.00000 -0.00002 0.00003 0.00001 2.65154 R37 2.65276 0.00000 -0.00005 0.00005 -0.00001 2.65275 R38 2.62133 -0.00001 0.00002 -0.00004 -0.00002 2.62131 R39 2.04531 0.00001 0.00004 -0.00002 0.00002 2.04533 R40 2.64981 0.00000 -0.00003 0.00003 -0.00000 2.64981 R41 2.04530 0.00001 0.00003 -0.00001 0.00002 2.04533 R42 2.65187 -0.00001 -0.00003 0.00001 -0.00002 2.65184 R43 2.70208 0.00001 0.00007 -0.00005 0.00003 2.70211 R44 2.61934 -0.00000 0.00005 -0.00004 0.00001 2.61936 R45 2.04565 0.00001 0.00002 -0.00000 0.00002 2.04567 R46 2.04401 0.00000 0.00003 -0.00002 0.00001 2.04402 A1 1.55113 -0.00000 0.00005 -0.00003 0.00002 1.55115 A2 1.92261 0.00001 0.00015 0.00003 0.00018 1.92278 A3 1.79545 0.00000 0.00006 -0.00006 0.00001 1.79546 A4 1.79241 -0.00000 0.00006 -0.00005 0.00002 1.79243 A5 1.90848 -0.00000 0.00001 -0.00002 -0.00001 1.90847 A6 2.11618 -0.00000 0.00010 -0.00005 0.00005 2.11623 A7 2.25847 0.00000 -0.00011 0.00007 -0.00004 2.25843 A8 1.96776 -0.00001 -0.00003 0.00000 -0.00003 1.96773 A9 2.00330 0.00000 -0.00009 0.00008 -0.00001 2.00328 A10 2.15423 0.00000 0.00003 -0.00002 0.00001 2.15424 A11 2.12564 -0.00000 0.00007 -0.00006 0.00000 2.12564 A12 1.92514 0.00000 -0.00005 0.00004 -0.00000 1.92514 A13 2.21290 -0.00001 -0.00004 -0.00004 -0.00008 2.21282 A14 2.14515 0.00001 0.00009 -0.00000 0.00008 2.14523 A15 1.96879 0.00000 0.00002 -0.00000 0.00002 1.96880 A16 1.87862 0.00000 -0.00002 0.00004 0.00003 1.87865 A17 1.89991 -0.00000 -0.00010 0.00004 -0.00006 1.89984 A18 1.92715 -0.00000 -0.00008 0.00007 -0.00001 1.92714 A19 1.87954 -0.00000 0.00009 -0.00009 -0.00001 1.87954 A20 1.90930 0.00000 0.00009 -0.00005 0.00004 1.90934 A21 1.82875 -0.00000 0.00012 0.00001 0.00013 1.82887 A22 1.95716 -0.00000 -0.00000 -0.00001 -0.00001 1.95715 A23 1.94777 -0.00000 0.00025 -0.00018 0.00007 1.94784 A24 1.95012 0.00000 -0.00011 0.00009 -0.00002 1.95010 A25 1.92407 0.00002 0.00004 0.00013 0.00017 1.92424 A26 1.85778 -0.00001 -0.00028 -0.00003 -0.00031 1.85747 A27 2.09748 -0.00003 0.00003 -0.00011 -0.00008 2.09740 A28 2.13774 0.00001 -0.00010 0.00007 -0.00004 2.13771 A29 2.04735 0.00002 0.00007 0.00004 0.00012 2.04746 A30 2.07344 -0.00002 -0.00015 0.00004 -0.00011 2.07333 A31 2.14439 0.00001 0.00018 -0.00006 0.00012 2.14451 A32 2.06417 0.00001 -0.00004 0.00001 -0.00003 2.06414 A33 2.05682 0.00000 0.00002 -0.00000 0.00002 2.05684 A34 2.08538 -0.00002 -0.00010 0.00002 -0.00008 2.08530 A35 2.14013 0.00002 0.00009 -0.00003 0.00005 2.14018 A36 2.06790 -0.00000 0.00017 -0.00014 0.00003 2.06793 A37 2.07213 0.00001 -0.00006 0.00010 0.00004 2.07217 A38 2.14207 -0.00001 -0.00011 0.00004 -0.00007 2.14200 A39 2.07290 0.00001 -0.00030 0.00030 -0.00001 2.07289 A40 2.04302 0.00002 -0.00012 0.00020 0.00008 2.04311 A41 2.07745 -0.00001 0.00000 0.00001 0.00001 2.07746 A42 2.16192 -0.00002 0.00012 -0.00021 -0.00009 2.16183 A43 2.24090 -0.00003 0.00012 -0.00015 -0.00003 2.24088 A44 2.03716 0.00002 -0.00006 0.00009 0.00003 2.03719 A45 2.00511 0.00001 -0.00006 0.00006 -0.00000 2.00511 A46 1.95878 0.00001 0.00004 0.00000 0.00004 1.95881 A47 2.19590 -0.00002 0.00001 -0.00004 -0.00004 2.19586 A48 2.12750 0.00001 -0.00004 0.00004 -0.00000 2.12750 A49 1.95525 -0.00001 -0.00003 -0.00002 -0.00005 1.95521 A50 2.09700 0.00001 -0.00002 0.00002 0.00000 2.09700 A51 2.23089 0.00000 0.00005 -0.00000 0.00005 2.23094 A52 1.99180 0.00001 -0.00003 0.00004 0.00001 1.99181 A53 2.10707 -0.00000 -0.00003 -0.00000 -0.00004 2.10703 A54 2.18426 -0.00001 0.00007 -0.00004 0.00003 2.18429 A55 2.11933 0.00001 -0.00000 0.00002 0.00002 2.11935 A56 2.08650 0.00000 0.00000 0.00001 0.00001 2.08651 A57 2.07736 -0.00001 0.00000 -0.00003 -0.00003 2.07733 A58 2.10687 0.00000 -0.00001 0.00003 0.00002 2.10689 A59 2.10908 -0.00000 -0.00002 0.00000 -0.00001 2.10906 A60 2.06721 -0.00000 0.00002 -0.00003 -0.00001 2.06720 A61 2.09062 0.00000 0.00002 -0.00001 0.00001 2.09063 A62 2.09798 -0.00000 0.00002 -0.00001 0.00001 2.09799 A63 2.09458 -0.00000 -0.00004 0.00001 -0.00002 2.09456 A64 2.09388 -0.00001 -0.00003 -0.00000 -0.00003 2.09385 A65 2.09386 0.00000 0.00003 -0.00001 0.00002 2.09388 A66 2.09545 0.00000 -0.00000 0.00001 0.00001 2.09546 A67 2.09113 0.00001 0.00002 0.00001 0.00003 2.09115 A68 2.09366 -0.00000 -0.00004 0.00002 -0.00003 2.09363 A69 2.09840 -0.00000 0.00002 -0.00002 -0.00000 2.09840 A70 2.10651 0.00000 -0.00001 0.00001 0.00000 2.10651 A71 2.08336 -0.00000 0.00000 -0.00001 -0.00001 2.08335 A72 2.09331 0.00000 0.00001 0.00000 0.00001 2.09332 A73 3.14140 -0.00000 0.00001 -0.00005 -0.00003 3.14137 A74 3.14144 0.00000 0.00006 0.00003 0.00010 3.14154 D1 -0.00707 -0.00000 0.00012 0.00000 0.00012 -0.00695 D2 3.08676 -0.00000 0.00013 -0.00002 0.00011 3.08686 D3 0.00076 0.00000 -0.00005 -0.00006 -0.00011 0.00065 D4 3.13411 0.00000 0.00004 0.00002 0.00006 3.13417 D5 -2.80321 -0.00000 0.00066 -0.00026 0.00040 -2.80281 D6 -0.68467 0.00000 0.00061 -0.00016 0.00045 -0.68422 D7 1.39791 -0.00002 0.00042 -0.00033 0.00009 1.39800 D8 0.00258 0.00000 0.00000 0.00003 0.00003 0.00261 D9 3.13695 0.00000 -0.00005 0.00007 0.00002 3.13697 D10 -0.00274 -0.00000 0.00003 -0.00009 -0.00006 -0.00281 D11 3.14096 -0.00000 -0.00009 0.00005 -0.00004 3.14092 D12 -0.00049 -0.00000 0.00004 -0.00010 -0.00006 -0.00055 D13 -3.13178 -0.00000 0.00008 -0.00010 -0.00002 -3.13180 D14 -0.00132 0.00000 -0.00003 0.00005 0.00002 -0.00130 D15 -3.13582 0.00000 0.00003 0.00000 0.00003 -3.13579 D16 0.00215 0.00000 -0.00004 0.00013 0.00008 0.00224 D17 -3.14146 0.00000 0.00007 -0.00001 0.00006 -3.14140 D18 3.13235 0.00000 -0.00008 0.00013 0.00004 3.13239 D19 -0.01126 0.00000 0.00003 -0.00001 0.00002 -0.01124 D20 1.76117 0.00000 -0.00050 0.00015 -0.00036 1.76082 D21 -0.36913 0.00000 -0.00041 0.00003 -0.00037 -0.36950 D22 -2.43693 -0.00000 -0.00045 0.00005 -0.00040 -2.43733 D23 -1.36784 0.00000 -0.00046 0.00015 -0.00031 -1.36815 D24 2.78504 0.00000 -0.00036 0.00004 -0.00032 2.78472 D25 0.71724 -0.00000 -0.00040 0.00005 -0.00035 0.71689 D26 0.01175 0.00000 -0.00016 0.00006 -0.00010 0.01165 D27 -3.08422 0.00000 -0.00017 0.00008 -0.00009 -3.08431 D28 -0.01139 0.00000 0.00013 -0.00010 0.00002 -0.01136 D29 3.14141 0.00000 -0.00004 0.00001 -0.00003 3.14138 D30 1.13902 -0.00000 -0.00022 0.00004 -0.00019 1.13883 D31 -0.98415 -0.00000 -0.00024 -0.00000 -0.00024 -0.98439 D32 -3.04625 0.00000 0.00016 -0.00010 0.00005 -3.04619 D33 -3.04143 -0.00000 -0.00029 0.00014 -0.00015 -3.04158 D34 1.11859 -0.00000 -0.00030 0.00010 -0.00020 1.11838 D35 -0.94351 0.00000 0.00009 -0.00001 0.00009 -0.94342 D36 -0.95780 -0.00000 -0.00017 0.00006 -0.00011 -0.95792 D37 -3.08097 -0.00000 -0.00019 0.00002 -0.00017 -3.08114 D38 1.14012 0.00000 0.00021 -0.00008 0.00012 1.14024 D39 -0.02866 -0.00000 0.00030 -0.00008 0.00022 -0.02844 D40 -3.13131 -0.00001 0.00033 -0.00021 0.00012 -3.13119 D41 2.01860 -0.00001 0.00038 -0.00002 0.00036 2.01896 D42 -1.08405 -0.00001 0.00041 -0.00015 0.00026 -1.08379 D43 -2.16328 0.00001 0.00019 0.00017 0.00036 -2.16292 D44 1.01726 0.00001 0.00021 0.00004 0.00025 1.01752 D45 0.09147 0.00000 -0.00107 -0.00010 -0.00117 0.09030 D46 -3.04594 0.00000 -0.00092 0.00011 -0.00082 -3.04676 D47 -1.93316 -0.00001 -0.00139 -0.00007 -0.00147 -1.93463 D48 1.21261 -0.00000 -0.00124 0.00013 -0.00111 1.21150 D49 2.23200 -0.00001 -0.00111 -0.00024 -0.00135 2.23065 D50 -0.90541 -0.00001 -0.00096 -0.00003 -0.00100 -0.90641 D51 -3.12113 0.00000 -0.00000 -0.00004 -0.00004 -3.12117 D52 -0.03292 -0.00001 -0.00011 -0.00021 -0.00031 -0.03324 D53 -0.01650 0.00000 -0.00003 0.00009 0.00006 -0.01645 D54 3.07170 -0.00000 -0.00013 -0.00008 -0.00021 3.07148 D55 0.06195 -0.00001 0.00000 -0.00003 -0.00003 0.06192 D56 -3.12306 -0.00000 0.00015 0.00003 0.00018 -3.12288 D57 -3.04175 -0.00001 0.00002 -0.00016 -0.00013 -3.04189 D58 0.05642 -0.00000 0.00017 -0.00009 0.00008 0.05650 D59 3.13927 0.00000 -0.00020 0.00020 0.00000 3.13927 D60 -0.04716 -0.00000 -0.00006 -0.00006 -0.00013 -0.04729 D61 0.04859 0.00001 -0.00011 0.00036 0.00026 0.04885 D62 -3.13784 0.00000 0.00003 0.00010 0.00013 -3.13771 D63 -3.11418 -0.00000 0.00017 -0.00024 -0.00007 -3.11425 D64 0.07598 -0.00000 0.00024 -0.00015 0.00009 0.07607 D65 0.07295 -0.00000 0.00003 0.00003 0.00006 0.07301 D66 -3.02007 0.00000 0.00010 0.00012 0.00022 -3.01985 D67 -0.03315 0.00000 0.00011 -0.00003 0.00008 -0.03307 D68 3.05780 0.00000 0.00004 -0.00012 -0.00008 3.05772 D69 3.06617 0.00001 -0.00006 0.00013 0.00007 3.06624 D70 -0.03120 0.00000 -0.00021 0.00006 -0.00014 -0.03135 D71 0.06189 0.00001 0.00043 0.00012 0.00055 0.06243 D72 -3.13179 0.00001 0.00043 0.00010 0.00053 -3.13126 D73 -3.08382 0.00000 0.00028 -0.00008 0.00020 -3.08362 D74 0.00568 0.00000 0.00029 -0.00010 0.00018 0.00587 D75 0.00580 -0.00000 -0.00003 0.00011 0.00007 0.00587 D76 3.13561 -0.00000 0.00014 -0.00002 0.00013 3.13574 D77 -3.12677 -0.00000 -0.00013 0.00002 -0.00011 -3.12688 D78 0.00304 -0.00000 0.00004 -0.00010 -0.00005 0.00299 D79 -3.03020 -0.00001 -0.00104 -0.00032 -0.00136 -3.03155 D80 0.11009 -0.00001 -0.00100 -0.00033 -0.00133 0.10877 D81 0.12390 -0.00001 -0.00122 -0.00019 -0.00141 0.12249 D82 -3.01899 -0.00001 -0.00119 -0.00020 -0.00139 -3.02038 D83 -3.14081 0.00000 0.00001 0.00002 0.00003 -3.14078 D84 0.00884 0.00000 -0.00006 0.00003 -0.00003 0.00881 D85 0.00208 0.00000 -0.00002 0.00002 0.00000 0.00208 D86 -3.13146 0.00000 -0.00009 0.00004 -0.00006 -3.13152 D87 3.13978 -0.00000 -0.00001 -0.00002 -0.00002 3.13976 D88 0.00069 -0.00000 -0.00002 -0.00002 -0.00004 0.00065 D89 -0.00308 -0.00000 0.00003 -0.00002 0.00000 -0.00308 D90 3.14101 -0.00000 0.00001 -0.00003 -0.00002 3.14100 D91 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D92 -3.13927 -0.00000 -0.00000 -0.00002 -0.00002 -3.13928 D93 3.13379 0.00000 0.00008 -0.00001 0.00007 3.13386 D94 -0.00554 -0.00000 0.00007 -0.00003 0.00004 -0.00550 D95 -0.00125 -0.00000 0.00001 -0.00003 -0.00002 -0.00127 D96 3.14083 -0.00000 -0.00001 -0.00002 -0.00003 3.14080 D97 3.13808 -0.00000 0.00001 -0.00001 0.00000 3.13809 D98 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D99 0.00026 0.00000 -0.00000 0.00003 0.00002 0.00028 D100 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D101 3.14136 0.00000 0.00001 0.00002 0.00003 3.14140 D102 -0.00052 0.00000 0.00002 0.00002 0.00003 -0.00049 D103 0.00193 -0.00000 -0.00001 -0.00000 -0.00001 0.00191 D104 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14101 D105 -3.13937 0.00000 -0.00002 0.00000 -0.00002 -3.13939 D106 -0.00030 0.00000 -0.00001 0.00001 0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009117 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-8.080305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.103595 5.339310 7.710207 2 9 0 -0.416954 7.452304 1.449266 3 9 0 2.939015 10.179128 4.786834 4 8 0 2.688201 5.919501 5.020916 5 1 0 1.753832 5.722136 4.880288 6 7 0 5.308838 6.043511 1.669536 7 7 0 4.958944 8.111889 2.513419 8 7 0 4.779718 7.166491 3.477739 9 7 0 1.869101 7.725393 8.746472 10 7 0 -0.029362 9.141992 15.987042 11 6 0 5.272362 7.389565 1.453491 12 6 0 4.992484 5.941931 2.948911 13 6 0 4.404153 7.532598 4.829524 14 6 0 2.883653 7.322781 5.112798 15 6 0 1.987820 8.112993 4.093451 16 6 0 1.150438 7.421477 3.208701 17 6 0 0.390706 8.146217 2.304812 18 6 0 0.383813 9.538868 2.276194 19 6 0 1.236252 10.222427 3.131042 20 6 0 2.017350 9.505789 3.991591 21 6 0 2.536639 7.835937 6.462486 22 6 0 2.169322 7.120117 7.582631 23 6 0 1.684006 5.504605 9.336960 24 6 0 1.606249 6.856658 9.728089 25 6 0 1.256172 7.330668 11.080068 26 6 0 1.105408 6.438064 12.152128 27 6 0 0.774898 6.900040 13.417628 28 6 0 0.588672 8.273340 13.631151 29 6 0 0.738413 9.174953 12.566298 30 6 0 1.069987 8.703631 11.305665 31 6 0 0.246948 8.753808 14.933831 32 1 0 5.487147 7.844578 0.498554 33 1 0 4.908331 5.033289 3.522931 34 1 0 1.105370 6.341874 3.165908 35 1 0 -0.320017 10.044486 1.619943 36 1 0 2.568249 8.910300 6.598145 37 1 0 1.503662 4.629157 9.941941 38 1 0 1.251226 5.374597 12.013401 39 1 0 0.662761 6.204376 14.239173 40 1 0 0.594592 10.235103 12.731362 41 1 0 1.185374 9.396749 10.483329 42 1 0 4.676714 8.573370 4.976290 43 1 0 4.960916 6.909999 5.530856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072290 0.000000 3 F 5.715582 5.462367 0.000000 4 O 2.812592 4.974751 4.273421 0.000000 5 H 2.877036 4.413355 4.612827 0.965285 0.000000 6 N 6.874532 5.900670 5.695344 4.256156 4.801071 7 N 6.545748 5.519760 3.677229 4.031176 4.646045 8 N 5.330480 5.585856 3.765356 2.882850 3.634459 9 N 2.611939 7.651787 4.779568 4.220420 4.355882 10 N 9.354992 14.640771 11.633210 11.748426 11.757345 11 C 7.306923 5.689664 4.933290 4.643867 5.186841 12 C 5.601676 5.813104 5.054556 3.098939 3.777220 13 C 4.289687 5.888604 3.025323 2.362880 3.210070 14 C 3.359938 4.932773 2.875420 1.419802 1.972972 15 C 4.559347 3.634716 2.377912 2.482364 2.527856 16 C 5.050494 2.356539 3.646115 2.811542 2.458871 17 C 6.327007 1.365939 4.097199 4.196900 3.790430 18 C 7.079721 2.383021 3.638998 5.093479 4.819305 19 C 6.750249 3.637999 2.375484 4.918836 4.855962 20 C 5.585256 4.075052 1.391138 3.790912 3.895542 21 C 2.824443 5.831232 2.908653 2.402878 2.753959 22 C 1.786581 6.664633 4.215027 2.876300 3.070772 23 C 1.688106 8.391858 6.643031 4.450706 4.462524 24 C 2.573237 8.543246 6.101728 4.919997 4.980974 25 C 4.004946 9.775811 7.109886 6.383997 6.424353 26 C 4.683407 10.858062 8.461988 7.323137 7.335712 27 C 6.064319 12.040231 9.482954 8.667581 8.673634 28 C 6.779461 12.250865 9.347624 9.169772 9.189333 29 C 6.336994 11.308881 8.146845 8.445853 8.486917 30 C 5.031334 10.046164 6.940138 7.061733 7.116349 31 C 8.202846 13.563487 10.594353 10.595231 10.608274 32 H 8.350613 5.993008 5.507490 5.656127 6.135307 33 H 5.049106 6.205673 5.652904 2.821047 3.502541 34 H 4.759438 2.548996 4.551283 2.474835 1.934858 35 H 8.068699 2.599603 4.546275 6.134452 5.797707 36 H 3.768893 6.127654 2.242374 3.383330 3.711966 37 H 2.417617 9.153384 7.709575 5.223467 5.184353 38 H 4.386941 10.894982 8.840556 7.159376 7.159239 39 H 6.741790 12.895923 10.503652 9.442448 9.434602 40 H 7.173415 11.664171 8.283416 9.080672 9.129626 41 H 4.999614 9.378838 6.011441 6.647383 6.724581 42 H 4.955239 6.296200 2.373594 3.316504 4.084359 43 H 3.921851 6.773105 3.915209 2.531078 3.481328 6 7 8 9 10 6 N 0.000000 7 N 2.261140 0.000000 8 N 2.193319 1.362282 0.000000 9 N 8.046338 6.967601 6.045132 0.000000 10 N 15.591278 14.404264 13.546679 7.618186 0.000000 11 C 1.363770 1.320390 2.095242 8.054970 15.569309 12 C 1.321817 2.213480 1.350732 6.822608 14.333603 13 C 3.608512 2.451064 1.449968 4.669705 12.113481 14 C 4.401603 3.418523 2.508567 3.794075 11.403700 15 C 4.602965 3.365127 3.011588 4.670646 12.107244 16 C 4.643286 3.932532 3.648160 5.592473 12.947513 17 C 5.386369 4.573128 4.647478 6.622517 13.724847 18 C 6.069715 4.798372 5.137691 6.881808 13.722812 19 C 6.015421 4.323686 4.692024 6.178085 12.963250 20 C 5.311611 3.575043 3.656096 5.079437 12.174243 21 C 5.819816 4.640996 3.793189 2.382104 9.950241 22 C 6.780880 5.870478 4.864819 1.345741 8.919434 23 C 8.498189 8.005240 6.831967 2.305393 7.771087 24 C 8.905653 8.054045 7.016679 1.336924 6.860937 25 C 10.326615 9.365271 8.380796 2.444823 5.386268 26 C 11.300852 10.514569 9.448608 3.720072 4.827576 27 C 12.621724 11.742086 10.719654 4.868078 3.503579 28 C 13.051143 11.946937 11.040007 5.079353 2.585874 29 C 12.224326 10.954605 10.147314 4.239192 3.506002 30 C 10.858134 9.632120 8.797803 2.853944 4.828666 31 C 14.453719 13.299685 12.422063 6.478613 1.155978 32 H 2.155652 2.100032 3.136208 9.007365 16.492677 33 H 2.148494 3.240286 2.137554 6.615870 14.021994 34 H 4.471834 4.290540 3.778633 5.800009 13.172310 35 H 6.906104 5.692158 6.143416 7.807551 14.398351 36 H 6.326176 4.799779 4.203380 2.551102 9.744365 37 H 9.214795 8.902322 7.678315 3.339067 7.697992 38 H 11.131362 10.558864 9.408436 4.071957 5.623432 39 H 13.401779 12.632858 11.562157 5.825677 3.487645 40 H 12.734110 11.312028 10.609487 4.878767 3.490510 41 H 10.292235 8.911238 8.183621 2.505510 5.641927 42 H 4.211222 2.521577 2.058051 4.776613 11.987791 43 H 3.972612 3.247995 2.076996 4.534796 11.799003 11 12 13 14 15 11 C 0.000000 12 C 2.100062 0.000000 13 C 3.488817 2.532402 0.000000 14 C 4.370460 3.322095 1.560829 0.000000 15 C 4.275623 3.879625 2.591780 1.570357 0.000000 16 C 4.480183 4.125271 3.636767 2.576696 1.400781 17 C 5.012767 5.142966 4.781051 3.844167 2.398147 18 C 5.403172 5.884757 5.167954 4.382530 2.812185 19 C 5.208595 5.697815 4.489500 3.879334 2.437375 20 C 4.638476 4.758118 3.208184 2.602520 1.396827 21 C 5.724811 4.686539 2.499238 1.485061 2.447507 22 C 6.875160 5.552453 3.569903 2.579034 3.632233 23 C 8.864449 7.207250 5.641714 4.752732 5.864331 24 C 9.066055 7.632862 5.681647 4.811439 5.785596 25 C 10.430927 9.055624 7.001418 6.185230 7.068249 26 C 11.520838 10.002736 8.105570 7.314168 8.278062 27 C 12.790910 11.326960 9.344900 8.578797 9.480649 28 C 13.077209 11.787250 9.621602 8.873153 9.641112 29 C 12.134199 11.001986 8.717377 7.974162 8.630059 30 C 10.791295 9.635782 7.377560 6.599071 7.294333 31 C 14.451143 13.193373 10.994123 10.269019 10.997960 32 H 1.079386 3.141498 4.475210 5.323692 5.024004 33 H 3.157078 1.078059 2.864948 3.445108 4.282459 34 H 4.625350 3.913656 3.881676 2.813334 2.185388 35 H 6.192820 6.842498 6.239293 5.465457 3.895513 36 H 6.007689 5.291979 2.897693 2.196805 2.691856 37 H 9.689001 7.924501 6.555885 5.699176 6.824687 38 H 11.477863 9.822620 8.136708 7.353813 8.412312 39 H 13.642828 12.094850 10.212918 9.459065 10.408375 40 H 12.536706 11.552884 9.179071 8.471360 9.003218 41 H 10.112874 9.121256 6.767652 6.002341 6.566771 42 H 3.763815 3.336832 1.085835 2.190360 2.867316 43 H 4.117267 2.757643 1.090634 2.158745 3.514630 16 17 18 19 20 16 C 0.000000 17 C 1.385444 0.000000 18 C 2.437341 1.392962 0.000000 19 C 2.803340 2.389194 1.387325 0.000000 20 C 2.389312 2.709175 2.368993 1.365368 0.000000 21 C 3.560962 4.689090 5.005965 4.299403 3.027109 22 C 4.501134 5.663191 6.098908 5.505596 4.313941 23 C 6.443187 7.622457 8.235302 7.808441 6.685324 24 C 6.559666 7.631878 8.013698 7.415277 6.332006 25 C 7.872601 8.855465 9.118407 8.458704 7.453659 26 C 8.997446 10.019891 10.376405 9.783584 8.765668 27 C 10.229131 11.189067 11.456348 10.819656 9.858183 28 C 10.472283 11.328782 11.427098 10.699093 9.822482 29 C 9.529379 10.318784 10.302641 9.506267 8.675870 30 C 8.198245 9.043643 9.093943 8.316180 7.418667 31 C 11.835121 12.644444 12.682698 11.934882 11.110014 32 H 5.131370 5.415465 5.663448 5.536629 5.196193 33 H 4.463624 5.619882 6.505833 6.369057 5.346089 34 H 1.081390 2.123178 3.396029 3.882916 3.394675 35 H 3.400966 2.139532 1.087056 2.176478 3.373158 36 H 3.964230 4.874241 4.883250 3.939124 2.729876 37 H 7.297831 8.481399 9.171859 8.817285 7.710517 38 H 9.040056 10.133068 10.625759 10.119189 9.055557 39 H 11.108127 12.094368 12.422139 11.826420 10.851137 40 H 9.945177 10.635693 10.480444 9.621748 8.884803 41 H 7.538112 8.311646 8.247409 7.398679 6.545741 42 H 4.109240 5.068443 5.162529 4.238054 2.985172 43 H 4.491520 5.729085 6.201101 5.532125 4.215690 21 22 23 24 25 21 C 0.000000 22 C 1.379146 0.000000 23 C 3.797985 2.433738 0.000000 24 C 3.533946 2.233709 1.409636 0.000000 25 C 4.818397 3.620806 2.560463 1.474817 0.000000 26 C 6.031127 4.741035 3.021803 2.510384 1.403135 27 C 7.235580 6.003335 4.407444 3.782290 2.425129 28 C 7.441481 6.357119 5.225487 4.275083 2.800395 29 C 6.502546 5.577346 4.979379 3.766040 2.424529 30 C 5.134232 4.192497 3.806124 2.487495 1.403775 31 C 8.823200 7.772041 6.629285 5.704965 4.230290 32 H 6.653875 7.856014 9.902362 10.060899 11.407615 33 H 4.703270 5.323363 6.664934 7.261709 8.702100 34 H 3.892067 4.609241 6.254416 6.601372 7.977116 35 H 6.040563 7.092418 9.174910 8.922712 9.967103 36 H 1.083355 2.081612 4.458895 3.865157 4.929950 37 H 4.843251 3.494900 1.079322 2.240093 2.941895 38 H 6.206701 4.849893 2.714321 2.746852 2.167337 39 H 8.163961 6.886063 5.056116 4.654623 3.405968 40 H 6.987585 6.220317 5.923377 4.632169 3.405907 41 H 4.519870 3.816445 4.087980 2.683204 2.151697 42 H 2.707860 3.897688 6.114660 5.912230 7.106372 43 H 2.757247 3.470868 5.215333 5.373398 6.685495 26 27 28 29 30 26 C 0.000000 27 C 1.387136 0.000000 28 C 2.413039 1.402221 0.000000 29 C 2.792272 2.429263 1.403296 0.000000 30 C 2.418791 2.792920 2.413441 1.386103 0.000000 31 C 3.719879 2.452358 1.429896 2.454407 3.720686 32 H 12.529314 13.784045 14.022981 13.036519 11.706533 33 H 9.534079 10.884625 11.460083 10.785365 9.422062 34 H 8.986735 10.272221 10.654522 9.824883 8.475541 35 H 11.223415 12.258538 12.175048 11.031729 9.876397 36 H 6.252886 7.332298 7.334004 6.247975 4.944516 37 H 2.883692 4.215258 5.265695 5.304443 4.318467 38 H 1.082345 2.127373 3.385085 3.874451 3.408255 39 H 2.146230 1.082341 2.157728 3.410068 3.875252 40 H 3.874784 3.409709 2.158280 1.082520 2.145698 41 H 3.397809 3.874552 3.395127 2.141899 1.081649 42 H 8.294964 9.448830 9.576467 8.572068 7.286044 43 H 7.676517 8.928830 9.305374 8.512167 7.190609 31 32 33 34 35 31 C 0.000000 32 H 15.383875 0.000000 33 H 12.875535 4.169560 0.000000 34 H 12.043186 5.345360 4.037620 0.000000 35 H 13.388313 6.310330 7.487930 4.258060 0.000000 36 H 8.654282 6.845490 5.473951 4.529578 5.866086 37 H 6.596290 10.741724 7.277279 7.000476 10.094912 38 H 4.577833 12.515412 9.250892 8.901406 11.502201 39 H 2.674894 14.655019 11.585946 11.082960 13.227141 40 H 2.676931 13.390045 11.422015 10.340021 11.150627 41 H 4.593582 10.982268 9.019276 7.929900 9.013621 42 H 10.899909 4.608477 3.833807 4.583837 6.196496 43 H 10.678814 5.145330 2.748922 4.558616 7.280694 36 37 38 39 40 36 H 0.000000 37 H 5.535566 0.000000 38 H 6.600056 2.215931 0.000000 39 H 8.326957 4.653454 2.447220 0.000000 40 H 6.577748 6.327235 4.956930 4.304057 0.000000 41 H 4.152544 4.808777 4.303855 4.956888 2.470934 42 H 2.681335 7.091034 8.455002 10.369424 8.919990 43 H 3.296235 6.050827 7.625133 9.736879 9.053640 41 42 43 41 H 0.000000 42 H 6.572281 0.000000 43 H 6.705641 1.776266 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): 0.3066448 0.0580346 0.0548524 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 2788.4349237311 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.66D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.001461 -0.000904 0.000578 Rot= 1.000000 0.000016 -0.000006 -0.000059 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2693 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2520 1721. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567397 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000000462 -0.000004995 -0.000013106 2 9 -0.000005798 0.000000801 -0.000001006 3 9 0.000004527 0.000014499 0.000003115 4 8 0.000008694 0.000021995 -0.000022595 5 1 -0.000002549 0.000001968 0.000006742 6 7 -0.000008534 0.000003692 0.000009755 7 7 -0.000000910 0.000014786 0.000009108 8 7 -0.000011556 0.000004846 0.000001171 9 7 -0.000007973 -0.000003687 0.000006909 10 7 0.000001080 -0.000002902 0.000000415 11 6 0.000001432 -0.000017459 0.000004057 12 6 0.000009879 -0.000007146 -0.000015436 13 6 0.000001297 -0.000000201 -0.000016435 14 6 0.000029249 -0.000043148 0.000008619 15 6 -0.000014612 0.000034071 -0.000015901 16 6 -0.000016035 -0.000014641 -0.000004549 17 6 0.000011887 -0.000004928 0.000015353 18 6 -0.000001323 0.000017955 -0.000002804 19 6 0.000002816 -0.000013586 -0.000004688 20 6 -0.000015630 -0.000010916 0.000002885 21 6 -0.000010204 0.000024133 0.000013014 22 6 -0.000000831 -0.000002180 -0.000002807 23 6 0.000003050 0.000001800 0.000025747 24 6 0.000002297 -0.000000689 -0.000025995 25 6 0.000001082 -0.000010868 0.000001749 26 6 -0.000003846 0.000001528 0.000008325 27 6 0.000003900 -0.000011044 -0.000007269 28 6 -0.000001910 0.000006899 0.000008917 29 6 0.000002618 -0.000005048 -0.000005292 30 6 0.000000899 0.000011144 0.000009373 31 6 0.000004609 -0.000003159 -0.000004734 32 1 -0.000002792 0.000003327 0.000003332 33 1 -0.000000654 0.000000036 -0.000004977 34 1 0.000007369 0.000003308 0.000003035 35 1 0.000003342 0.000002026 0.000004259 36 1 0.000002330 -0.000005721 -0.000000115 37 1 0.000003034 0.000003114 -0.000000774 38 1 0.000000401 0.000000146 0.000001117 39 1 0.000001387 -0.000001532 -0.000001077 40 1 0.000001816 -0.000001209 -0.000000032 41 1 0.000001121 -0.000002633 0.000001752 42 1 -0.000003053 -0.000003800 0.000000724 43 1 -0.000001443 -0.000000583 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043148 RMS 0.000010016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025447 RMS 0.000005701 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= -7.75D-08 DEPred=-8.08D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 4.39D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00432 0.00772 0.00873 0.01086 Eigenvalues --- 0.01120 0.01457 0.01513 0.01615 0.01740 Eigenvalues --- 0.01756 0.01780 0.01972 0.02043 0.02051 Eigenvalues --- 0.02087 0.02103 0.02114 0.02123 0.02155 Eigenvalues --- 0.02157 0.02165 0.02186 0.02187 0.02192 Eigenvalues --- 0.02205 0.02273 0.02295 0.02335 0.02420 Eigenvalues --- 0.02462 0.02480 0.02521 0.03456 0.03955 Eigenvalues --- 0.04352 0.04817 0.05454 0.06615 0.07126 Eigenvalues --- 0.07866 0.08604 0.09472 0.12543 0.13025 Eigenvalues --- 0.15680 0.15799 0.15966 0.15999 0.16000 Eigenvalues --- 0.16002 0.16008 0.16021 0.16062 0.16150 Eigenvalues --- 0.16262 0.17395 0.19356 0.21127 0.22043 Eigenvalues --- 0.22203 0.22816 0.23030 0.23484 0.23721 Eigenvalues --- 0.23871 0.23939 0.24509 0.24856 0.24930 Eigenvalues --- 0.24993 0.25098 0.25354 0.25748 0.25798 Eigenvalues --- 0.26627 0.26947 0.27998 0.31199 0.33280 Eigenvalues --- 0.33613 0.34615 0.35110 0.35156 0.35250 Eigenvalues --- 0.35455 0.35528 0.35544 0.35632 0.35703 Eigenvalues --- 0.35868 0.36047 0.36084 0.36375 0.37714 Eigenvalues --- 0.39240 0.40033 0.41260 0.41412 0.41606 Eigenvalues --- 0.42205 0.43484 0.44075 0.44793 0.45323 Eigenvalues --- 0.45480 0.45985 0.46416 0.47026 0.47862 Eigenvalues --- 0.48495 0.48948 0.50596 0.51075 0.52416 Eigenvalues --- 0.52963 0.53778 0.54222 0.54391 0.55296 Eigenvalues --- 0.59928 0.64452 1.30822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.58934560D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53011 -0.38732 -0.18109 -0.08437 0.12266 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069293 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37615 0.00001 -0.00009 0.00005 -0.00005 3.37610 R2 3.19006 0.00001 0.00007 0.00001 0.00008 3.19014 R3 2.58125 0.00000 0.00002 -0.00000 0.00002 2.58127 R4 2.62887 0.00001 -0.00009 0.00002 -0.00007 2.62880 R5 1.82412 0.00000 0.00001 -0.00000 0.00000 1.82413 R6 2.68304 -0.00002 -0.00016 0.00001 -0.00014 2.68289 R7 2.57715 -0.00001 -0.00004 0.00001 -0.00003 2.57712 R8 2.49787 -0.00002 0.00001 -0.00002 -0.00001 2.49786 R9 2.57434 -0.00001 -0.00001 0.00000 -0.00001 2.57433 R10 2.49517 0.00000 0.00002 -0.00000 0.00002 2.49519 R11 2.55251 0.00001 -0.00000 0.00001 0.00001 2.55252 R12 2.74004 -0.00001 0.00000 -0.00002 -0.00002 2.74002 R13 2.54308 0.00000 0.00002 -0.00002 0.00001 2.54309 R14 2.52642 -0.00001 -0.00000 0.00000 -0.00000 2.52642 R15 2.18448 -0.00000 -0.00001 0.00001 -0.00001 2.18448 R16 2.03974 -0.00000 0.00001 -0.00001 0.00000 2.03974 R17 2.03724 -0.00000 0.00001 -0.00001 0.00000 2.03724 R18 2.94954 -0.00001 -0.00000 -0.00004 -0.00004 2.94950 R19 2.05193 -0.00000 -0.00000 -0.00001 -0.00001 2.05192 R20 2.06100 0.00000 0.00001 -0.00000 0.00001 2.06100 R21 2.96754 0.00002 0.00017 0.00002 0.00019 2.96773 R22 2.80636 0.00002 -0.00006 0.00005 -0.00001 2.80635 R23 2.64709 0.00000 0.00005 -0.00002 0.00003 2.64712 R24 2.63962 -0.00000 -0.00006 0.00001 -0.00006 2.63956 R25 2.61811 -0.00001 -0.00002 -0.00001 -0.00002 2.61809 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.63232 0.00001 -0.00004 0.00004 0.00001 2.63232 R28 2.62166 -0.00001 -0.00003 -0.00001 -0.00004 2.62162 R29 2.05424 -0.00000 0.00002 -0.00002 -0.00000 2.05423 R30 2.58017 -0.00001 0.00008 -0.00004 0.00004 2.58021 R31 2.60621 0.00000 0.00003 0.00001 0.00004 2.60625 R32 2.04724 -0.00001 0.00000 -0.00001 -0.00001 2.04724 R33 2.66383 -0.00001 0.00000 -0.00003 -0.00003 2.66379 R34 2.03962 -0.00000 0.00001 -0.00001 -0.00001 2.03962 R35 2.78700 0.00001 -0.00001 0.00002 0.00002 2.78702 R36 2.65154 0.00000 0.00000 0.00001 0.00001 2.65155 R37 2.65275 0.00001 -0.00000 0.00001 0.00001 2.65276 R38 2.62131 -0.00001 -0.00002 -0.00000 -0.00002 2.62129 R39 2.04533 -0.00000 0.00003 -0.00002 0.00001 2.04534 R40 2.64981 0.00001 -0.00000 0.00001 0.00001 2.64982 R41 2.04533 -0.00000 0.00002 -0.00002 0.00001 2.04533 R42 2.65184 0.00000 -0.00002 0.00001 -0.00001 2.65184 R43 2.70211 -0.00001 0.00002 -0.00003 -0.00000 2.70211 R44 2.61936 -0.00001 0.00001 -0.00001 -0.00000 2.61935 R45 2.04567 -0.00000 0.00002 -0.00001 0.00001 2.04567 R46 2.04402 -0.00000 0.00001 -0.00001 -0.00000 2.04402 A1 1.55115 -0.00000 0.00002 -0.00000 0.00001 1.55116 A2 1.92278 -0.00000 0.00010 -0.00007 0.00004 1.92282 A3 1.79546 -0.00000 0.00001 0.00000 0.00001 1.79548 A4 1.79243 -0.00001 0.00001 -0.00002 -0.00001 1.79241 A5 1.90847 0.00000 -0.00000 0.00001 0.00001 1.90848 A6 2.11623 -0.00001 0.00002 -0.00003 -0.00001 2.11622 A7 2.25843 0.00000 -0.00002 0.00002 0.00000 2.25843 A8 1.96773 0.00000 -0.00002 0.00001 -0.00001 1.96772 A9 2.00328 0.00001 -0.00001 0.00001 0.00000 2.00328 A10 2.15424 -0.00000 0.00001 0.00001 0.00002 2.15426 A11 2.12564 -0.00001 -0.00000 -0.00002 -0.00002 2.12562 A12 1.92514 -0.00000 -0.00001 -0.00001 -0.00002 1.92512 A13 2.21282 -0.00000 -0.00006 0.00002 -0.00004 2.21278 A14 2.14523 0.00000 0.00007 -0.00001 0.00006 2.14529 A15 1.96880 -0.00000 0.00002 -0.00002 0.00000 1.96881 A16 1.87865 0.00000 0.00002 0.00001 0.00003 1.87867 A17 1.89984 0.00000 -0.00005 0.00003 -0.00001 1.89983 A18 1.92714 0.00000 -0.00003 0.00002 -0.00001 1.92712 A19 1.87954 -0.00000 -0.00000 -0.00002 -0.00002 1.87951 A20 1.90934 0.00000 0.00004 -0.00002 0.00002 1.90936 A21 1.82887 -0.00001 0.00006 -0.00007 -0.00001 1.82887 A22 1.95715 -0.00000 -0.00002 -0.00007 -0.00009 1.95705 A23 1.94784 0.00001 0.00008 0.00009 0.00017 1.94801 A24 1.95010 0.00001 -0.00005 0.00005 -0.00000 1.95010 A25 1.92424 0.00001 0.00009 0.00004 0.00014 1.92437 A26 1.85747 -0.00001 -0.00015 -0.00004 -0.00019 1.85728 A27 2.09740 -0.00003 -0.00005 -0.00007 -0.00012 2.09728 A28 2.13771 0.00002 -0.00004 0.00007 0.00003 2.13773 A29 2.04746 0.00001 0.00009 0.00000 0.00009 2.04756 A30 2.07333 -0.00001 -0.00010 0.00003 -0.00007 2.07326 A31 2.14451 -0.00000 0.00006 -0.00007 -0.00001 2.14450 A32 2.06414 0.00001 0.00003 0.00004 0.00007 2.06421 A33 2.05684 0.00000 0.00002 -0.00000 0.00002 2.05686 A34 2.08530 -0.00000 -0.00008 0.00003 -0.00005 2.08526 A35 2.14018 0.00000 0.00006 -0.00003 0.00003 2.14021 A36 2.06793 -0.00000 0.00001 -0.00002 -0.00001 2.06792 A37 2.07217 0.00001 0.00005 -0.00001 0.00004 2.07221 A38 2.14200 -0.00000 -0.00006 0.00002 -0.00003 2.14197 A39 2.07289 0.00001 -0.00000 0.00005 0.00005 2.07294 A40 2.04311 0.00002 0.00004 0.00003 0.00008 2.04318 A41 2.07746 -0.00001 0.00001 -0.00001 -0.00000 2.07746 A42 2.16183 -0.00001 -0.00006 -0.00003 -0.00008 2.16175 A43 2.24088 0.00000 -0.00002 0.00005 0.00003 2.24090 A44 2.03719 -0.00000 0.00002 -0.00003 -0.00001 2.03718 A45 2.00511 0.00000 0.00000 -0.00002 -0.00002 2.00509 A46 1.95881 -0.00000 0.00002 -0.00002 0.00000 1.95882 A47 2.19586 0.00001 -0.00002 0.00005 0.00003 2.19589 A48 2.12750 -0.00000 -0.00001 -0.00003 -0.00003 2.12747 A49 1.95521 -0.00000 -0.00004 0.00000 -0.00004 1.95517 A50 2.09700 0.00000 0.00002 -0.00000 0.00001 2.09702 A51 2.23094 0.00000 0.00003 -0.00000 0.00002 2.23097 A52 1.99181 0.00001 0.00002 0.00001 0.00003 1.99184 A53 2.10703 0.00000 -0.00003 0.00001 -0.00001 2.10702 A54 2.18429 -0.00001 0.00000 -0.00002 -0.00001 2.18427 A55 2.11935 0.00000 0.00001 0.00001 0.00002 2.11937 A56 2.08651 -0.00000 0.00001 -0.00001 0.00000 2.08651 A57 2.07733 -0.00000 -0.00002 -0.00000 -0.00002 2.07730 A58 2.10689 0.00000 0.00001 0.00000 0.00002 2.10691 A59 2.10906 0.00000 -0.00001 0.00001 -0.00000 2.10906 A60 2.06720 -0.00000 0.00000 -0.00001 -0.00001 2.06719 A61 2.09063 0.00000 0.00002 -0.00001 0.00001 2.09064 A62 2.09799 -0.00000 0.00001 -0.00000 0.00000 2.09799 A63 2.09456 0.00000 -0.00002 0.00001 -0.00001 2.09455 A64 2.09385 -0.00000 -0.00003 0.00001 -0.00002 2.09382 A65 2.09388 0.00000 0.00002 -0.00001 0.00001 2.09389 A66 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A67 2.09115 0.00000 0.00002 -0.00001 0.00002 2.09117 A68 2.09363 0.00000 -0.00002 0.00002 -0.00001 2.09362 A69 2.09840 -0.00000 -0.00000 -0.00001 -0.00001 2.09839 A70 2.10651 0.00000 -0.00000 0.00001 0.00001 2.10652 A71 2.08335 -0.00000 -0.00001 -0.00000 -0.00001 2.08334 A72 2.09332 0.00000 0.00001 -0.00001 0.00001 2.09333 A73 3.14137 -0.00000 -0.00003 0.00001 -0.00002 3.14135 A74 3.14154 -0.00000 0.00025 -0.00038 -0.00013 3.14140 D1 -0.00695 -0.00000 0.00004 -0.00015 -0.00011 -0.00706 D2 3.08686 -0.00000 -0.00003 -0.00017 -0.00019 3.08667 D3 0.00065 0.00000 -0.00003 0.00019 0.00016 0.00081 D4 3.13417 0.00000 0.00004 0.00006 0.00010 3.13427 D5 -2.80281 -0.00000 -0.00029 -0.00003 -0.00032 -2.80314 D6 -0.68422 0.00000 -0.00033 -0.00005 -0.00038 -0.68460 D7 1.39800 -0.00001 -0.00048 -0.00009 -0.00057 1.39742 D8 0.00261 -0.00000 0.00001 -0.00006 -0.00005 0.00256 D9 3.13697 -0.00000 0.00000 -0.00004 -0.00004 3.13693 D10 -0.00281 0.00000 -0.00003 0.00013 0.00010 -0.00270 D11 3.14092 -0.00000 -0.00005 0.00003 -0.00003 3.14089 D12 -0.00055 0.00000 -0.00003 0.00011 0.00009 -0.00046 D13 -3.13180 -0.00000 -0.00003 0.00003 -0.00001 -3.13181 D14 -0.00130 0.00000 0.00001 -0.00003 -0.00002 -0.00132 D15 -3.13579 -0.00000 0.00002 -0.00006 -0.00004 -3.13583 D16 0.00224 -0.00000 0.00004 -0.00016 -0.00013 0.00211 D17 -3.14140 -0.00000 0.00006 -0.00006 -0.00000 -3.14140 D18 3.13239 -0.00000 0.00004 -0.00007 -0.00002 3.13237 D19 -0.01124 0.00000 0.00007 0.00004 0.00010 -0.01114 D20 1.76082 0.00000 -0.00003 0.00012 0.00009 1.76091 D21 -0.36950 0.00000 -0.00002 0.00010 0.00009 -0.36941 D22 -2.43733 0.00000 -0.00005 0.00011 0.00005 -2.43727 D23 -1.36815 0.00000 -0.00004 0.00002 -0.00002 -1.36817 D24 2.78472 0.00000 -0.00002 -0.00000 -0.00003 2.78469 D25 0.71689 -0.00000 -0.00006 0.00000 -0.00006 0.71683 D26 0.01165 0.00000 -0.00004 0.00006 0.00003 0.01168 D27 -3.08431 0.00000 0.00003 0.00008 0.00011 -3.08420 D28 -0.01136 0.00000 0.00001 0.00008 0.00009 -0.01127 D29 3.14138 0.00000 -0.00002 0.00004 0.00001 3.14140 D30 1.13883 -0.00001 -0.00034 -0.00000 -0.00034 1.13849 D31 -0.98439 -0.00000 -0.00032 0.00010 -0.00022 -0.98461 D32 -3.04619 0.00000 -0.00016 0.00009 -0.00007 -3.04626 D33 -3.04158 -0.00000 -0.00032 0.00001 -0.00031 -3.04189 D34 1.11838 0.00000 -0.00030 0.00011 -0.00019 1.11819 D35 -0.94342 0.00000 -0.00015 0.00010 -0.00004 -0.94346 D36 -0.95792 -0.00001 -0.00029 -0.00001 -0.00031 -0.95822 D37 -3.08114 0.00000 -0.00027 0.00008 -0.00019 -3.08133 D38 1.14024 0.00000 -0.00012 0.00008 -0.00004 1.14020 D39 -0.02844 0.00000 0.00008 0.00016 0.00025 -0.02819 D40 -3.13119 0.00000 0.00010 0.00010 0.00020 -3.13099 D41 2.01896 -0.00001 0.00011 0.00007 0.00018 2.01914 D42 -1.08379 -0.00001 0.00012 0.00000 0.00013 -1.08366 D43 -2.16292 0.00000 0.00010 0.00012 0.00022 -2.16269 D44 1.01752 0.00000 0.00011 0.00006 0.00017 1.01769 D45 0.09030 0.00000 -0.00040 0.00019 -0.00021 0.09009 D46 -3.04676 0.00000 -0.00024 0.00019 -0.00006 -3.04682 D47 -1.93463 0.00000 -0.00058 0.00019 -0.00039 -1.93502 D48 1.21150 0.00000 -0.00043 0.00019 -0.00024 1.21126 D49 2.23065 -0.00001 -0.00048 0.00013 -0.00035 2.23030 D50 -0.90641 -0.00001 -0.00032 0.00012 -0.00020 -0.90661 D51 -3.12117 0.00000 0.00003 0.00003 0.00006 -3.12111 D52 -0.03324 -0.00000 -0.00018 0.00004 -0.00014 -0.03338 D53 -0.01645 0.00000 0.00002 0.00009 0.00011 -0.01634 D54 3.07148 0.00000 -0.00020 0.00011 -0.00009 3.07139 D55 0.06192 0.00000 -0.00008 0.00003 -0.00005 0.06186 D56 -3.12288 -0.00000 -0.00001 -0.00011 -0.00012 -3.12301 D57 -3.04189 0.00000 -0.00007 -0.00003 -0.00010 -3.04198 D58 0.05650 -0.00000 0.00000 -0.00017 -0.00017 0.05633 D59 3.13927 0.00000 0.00002 -0.00002 0.00000 3.13927 D60 -0.04729 0.00000 -0.00001 0.00002 0.00001 -0.04728 D61 0.04885 0.00000 0.00022 -0.00003 0.00019 0.04904 D62 -3.13771 0.00000 0.00019 0.00001 0.00020 -3.13751 D63 -3.11425 -0.00000 -0.00005 -0.00002 -0.00007 -3.11433 D64 0.07607 -0.00000 0.00001 0.00000 0.00001 0.07608 D65 0.07301 -0.00000 -0.00002 -0.00006 -0.00008 0.07293 D66 -3.01985 -0.00000 0.00004 -0.00004 0.00001 -3.01985 D67 -0.03307 -0.00000 0.00004 -0.00002 0.00003 -0.03304 D68 3.05772 -0.00000 -0.00002 -0.00004 -0.00006 3.05766 D69 3.06624 -0.00000 0.00004 -0.00001 0.00003 3.06627 D70 -0.03135 0.00000 -0.00004 0.00014 0.00010 -0.03124 D71 0.06243 0.00000 0.00036 0.00010 0.00046 0.06289 D72 -3.13126 0.00000 0.00028 0.00008 0.00037 -3.13089 D73 -3.08362 0.00000 0.00020 0.00010 0.00031 -3.08331 D74 0.00587 0.00000 0.00013 0.00009 0.00022 0.00609 D75 0.00587 -0.00000 0.00002 -0.00020 -0.00018 0.00569 D76 3.13574 -0.00000 0.00005 -0.00015 -0.00010 3.13564 D77 -3.12688 -0.00000 -0.00006 -0.00006 -0.00012 -3.12700 D78 0.00299 -0.00000 -0.00003 -0.00001 -0.00004 0.00295 D79 -3.03155 -0.00000 -0.00056 -0.00023 -0.00079 -3.03234 D80 0.10877 -0.00000 -0.00054 -0.00022 -0.00076 0.10800 D81 0.12249 -0.00000 -0.00059 -0.00029 -0.00088 0.12161 D82 -3.02038 -0.00000 -0.00057 -0.00028 -0.00085 -3.02123 D83 -3.14078 0.00000 0.00002 0.00003 0.00005 -3.14073 D84 0.00881 0.00000 0.00001 -0.00000 0.00000 0.00881 D85 0.00208 0.00000 -0.00000 0.00002 0.00002 0.00210 D86 -3.13152 -0.00000 -0.00001 -0.00001 -0.00003 -3.13155 D87 3.13976 -0.00000 -0.00002 -0.00002 -0.00004 3.13972 D88 0.00065 -0.00000 -0.00003 -0.00001 -0.00004 0.00061 D89 -0.00308 -0.00000 0.00000 -0.00001 -0.00001 -0.00309 D90 3.14100 -0.00000 -0.00001 -0.00000 -0.00001 3.14099 D91 0.00007 -0.00000 0.00001 -0.00002 -0.00001 0.00006 D92 -3.13928 -0.00000 -0.00000 -0.00002 -0.00002 -3.13931 D93 3.13386 0.00000 0.00002 0.00001 0.00003 3.13389 D94 -0.00550 0.00000 0.00001 0.00001 0.00002 -0.00548 D95 -0.00127 -0.00000 -0.00002 0.00001 -0.00000 -0.00127 D96 3.14080 -0.00000 -0.00002 0.00001 -0.00001 3.14079 D97 3.13809 0.00000 -0.00000 0.00001 0.00001 3.13810 D98 -0.00303 -0.00000 -0.00001 0.00001 0.00000 -0.00302 D99 0.00028 0.00000 0.00002 -0.00000 0.00001 0.00030 D100 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D101 3.14140 0.00000 0.00002 -0.00000 0.00002 3.14142 D102 -0.00049 0.00000 0.00002 0.00001 0.00002 -0.00047 D103 0.00191 -0.00000 -0.00001 0.00000 -0.00001 0.00190 D104 3.14101 -0.00000 0.00000 -0.00001 -0.00000 3.14100 D105 -3.13939 -0.00000 -0.00000 -0.00000 -0.00001 -3.13940 D106 -0.00030 -0.00000 0.00001 -0.00001 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003578 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-3.270919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104376 5.339191 7.710364 2 9 0 -0.417775 7.452254 1.450486 3 9 0 2.939260 10.179229 4.786877 4 8 0 2.688809 5.919535 5.020660 5 1 0 1.754372 5.722101 4.880561 6 7 0 5.308595 6.043465 1.669045 7 7 0 4.958793 8.111871 2.512886 8 7 0 4.779828 7.166520 3.477291 9 7 0 1.869374 7.725291 8.746436 10 7 0 -0.030610 9.142183 15.986562 11 6 0 5.271994 7.389488 1.452924 12 6 0 4.992624 5.941938 2.948514 13 6 0 4.404573 7.532696 4.829133 14 6 0 2.884194 7.322728 5.112820 15 6 0 1.987947 8.113054 4.093772 16 6 0 1.150244 7.421441 3.209376 17 6 0 0.390230 8.146161 2.305728 18 6 0 0.383364 9.538813 2.277007 19 6 0 1.236051 10.222389 3.131559 20 6 0 2.017422 9.505823 3.991954 21 6 0 2.537300 7.835816 6.462562 22 6 0 2.169848 7.119976 7.582676 23 6 0 1.684705 5.504516 9.337135 24 6 0 1.606552 6.856581 9.728083 25 6 0 1.256203 7.330650 11.079980 26 6 0 1.104530 6.438043 12.151916 27 6 0 0.773727 6.900073 13.417306 28 6 0 0.588119 8.273453 13.630886 29 6 0 0.738785 9.175068 12.566172 30 6 0 1.070638 8.703691 11.305635 31 6 0 0.246076 8.753982 14.933460 32 1 0 5.486506 7.844470 0.497910 33 1 0 4.908672 5.033296 3.522567 34 1 0 1.105303 6.341837 3.166588 35 1 0 -0.320673 10.044439 1.620988 36 1 0 2.568987 8.910165 6.598279 37 1 0 1.504562 4.629083 9.942192 38 1 0 1.249823 5.374504 12.013159 39 1 0 0.660868 6.204391 14.238743 40 1 0 0.595455 10.235284 12.731268 41 1 0 1.186736 9.396820 10.483408 42 1 0 4.677041 8.573505 4.975770 43 1 0 4.961571 6.910187 5.530363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071940 0.000000 3 F 5.715747 5.462378 0.000000 4 O 2.812982 4.974558 4.273450 0.000000 5 H 2.876962 4.413282 4.612887 0.965287 0.000000 6 N 6.874632 5.901167 5.695540 4.255815 4.801001 7 N 6.545932 5.520078 3.677434 4.030893 4.645987 8 N 5.330674 5.586113 3.765517 2.882590 3.634405 9 N 2.611924 7.650913 4.779599 4.220621 4.355570 10 N 9.355018 14.639100 11.633079 11.748690 11.756971 11 C 7.307057 5.690116 4.933513 4.643528 5.186766 12 C 5.601829 5.813566 5.054752 3.098686 3.777222 13 C 4.289972 5.888697 3.025403 2.362799 3.210056 14 C 3.360025 4.932795 2.875564 1.419726 1.972929 15 C 4.559343 3.634709 2.377913 2.482308 2.527894 16 C 5.050250 2.356550 3.646160 2.811343 2.458777 17 C 6.326726 1.365949 4.097196 4.196687 3.790344 18 C 7.079553 2.383000 3.638981 5.093317 4.819278 19 C 6.750190 3.637966 2.375471 4.918716 4.855951 20 C 5.585244 4.075093 1.391102 3.790839 3.895558 21 C 2.824459 5.830994 2.908793 2.402951 2.753815 22 C 1.786557 6.664079 4.215153 2.876510 3.070521 23 C 1.688147 8.391265 6.643169 4.451115 4.462426 24 C 2.573225 8.542326 6.101771 4.920281 4.980699 25 C 4.004949 9.774668 7.109868 6.384275 6.424048 26 C 4.683433 10.856640 8.462062 7.323497 7.335358 27 C 6.064336 12.038661 9.482969 8.667911 8.673253 28 C 6.779492 12.249422 9.347531 9.170051 9.189001 29 C 6.337007 11.307705 8.146647 8.446055 8.486637 30 C 5.031347 10.045170 6.939969 7.061935 7.116105 31 C 8.202877 13.561923 10.594230 10.595501 10.607923 32 H 8.350731 5.993477 5.507704 5.655771 6.135218 33 H 5.049286 6.206119 5.653114 2.820903 3.502601 34 H 4.759132 2.549078 4.551298 2.474552 1.934700 35 H 8.068501 2.599601 4.546227 6.134295 5.797692 36 H 3.768879 6.127480 2.242499 3.383358 3.711860 37 H 2.417662 9.152854 7.709718 5.223906 5.184323 38 H 4.386976 10.893483 8.840742 7.159804 7.158865 39 H 6.741812 12.894190 10.503722 9.442815 9.434190 40 H 7.173426 11.663101 8.283109 9.080820 9.129376 41 H 4.999618 9.378138 6.011154 6.647507 6.724408 42 H 4.955542 6.296187 2.373587 3.316420 4.084307 43 H 3.922243 6.773226 3.915246 2.531134 3.481367 6 7 8 9 10 6 N 0.000000 7 N 2.261135 0.000000 8 N 2.193309 1.362275 0.000000 9 N 8.046505 6.967862 6.045400 0.000000 10 N 15.591679 14.404709 13.547155 7.618198 0.000000 11 C 1.363754 1.320398 2.095234 8.055179 15.569720 12 C 1.321812 2.213488 1.350737 6.822825 14.334055 13 C 3.608493 2.451041 1.449958 4.670074 12.114022 14 C 4.401571 3.418533 2.508543 3.794085 11.403716 15 C 4.603173 3.365282 3.011739 4.670300 12.106698 16 C 4.643632 3.932790 3.648375 5.591825 12.946500 17 C 5.386744 4.573385 4.647669 6.621761 13.723497 18 C 6.070006 4.798578 5.137835 6.881177 13.721538 19 C 6.015644 4.323870 4.692144 6.177657 12.962345 20 C 5.311841 3.575249 3.656241 5.079106 12.173631 21 C 5.819829 4.641097 3.793248 2.382104 9.950242 22 C 6.780977 5.870677 4.865013 1.345745 8.919452 23 C 8.498391 8.005519 6.832263 2.305400 7.771087 24 C 8.905862 8.054337 7.016990 1.336923 6.860965 25 C 10.326879 9.365606 8.381154 2.444821 5.386287 26 C 11.301347 10.515129 9.449212 3.720119 4.827569 27 C 12.622221 11.742641 10.720250 4.868106 3.503582 28 C 13.051490 11.947336 11.040436 5.079365 2.585870 29 C 12.224462 10.954790 10.147514 4.239159 3.506012 30 C 10.858221 9.632261 8.797952 2.853900 4.828674 31 C 14.454090 13.300101 12.422510 6.478624 1.155975 32 H 2.155650 2.100026 3.136195 9.007554 16.493058 33 H 2.148470 3.240308 2.137592 6.616115 14.022504 34 H 4.472061 4.290657 3.778727 5.799349 13.171331 35 H 6.906429 5.692368 6.143564 7.806840 14.396802 36 H 6.326197 4.799884 4.203413 2.551071 9.744311 37 H 9.214994 8.902591 7.678600 3.339076 7.698001 38 H 11.132019 10.559585 9.409214 4.072042 5.623419 39 H 13.402410 12.633542 11.562888 5.825724 3.487640 40 H 12.734120 11.312070 10.609541 4.878710 3.490526 41 H 10.292119 8.911158 8.183534 2.505409 5.641939 42 H 4.211222 2.521565 2.058060 4.777069 11.988449 43 H 3.972582 3.247957 2.076979 4.535328 11.799821 11 12 13 14 15 11 C 0.000000 12 C 2.100057 0.000000 13 C 3.488798 2.532398 0.000000 14 C 4.370457 3.322090 1.560806 0.000000 15 C 4.275814 3.879876 2.591843 1.570456 0.000000 16 C 4.480510 4.125634 3.636845 2.576708 1.400796 17 C 5.013128 5.143326 4.781094 3.844173 2.398103 18 C 5.403463 5.885041 5.167975 4.382581 2.812137 19 C 5.208837 5.698036 4.489514 3.879408 2.437314 20 C 4.638727 4.758347 3.208206 2.602602 1.396797 21 C 5.724879 4.686568 2.499336 1.485058 2.447410 22 C 6.875304 5.552593 3.570201 2.579067 3.632044 23 C 8.864680 7.207506 5.642099 4.752841 5.864237 24 C 9.066295 7.633125 5.682056 4.811477 5.785296 25 C 10.431215 9.055942 7.001867 6.185257 7.067865 26 C 11.521347 10.003299 8.106275 7.314283 8.277667 27 C 12.791419 11.327521 9.345586 8.578881 9.480187 28 C 13.077571 11.787650 9.622105 8.873178 9.640633 29 C 12.134355 11.002164 8.717635 7.974107 8.629591 30 C 10.791406 9.635908 7.377766 6.599015 7.293921 31 C 14.451524 13.193795 10.994638 10.269037 10.997443 32 H 1.079386 3.141498 4.475184 5.323687 5.024168 33 H 3.157066 1.078061 2.865001 3.445130 4.282735 34 H 4.625531 3.913916 3.881673 2.813258 2.185393 35 H 6.193136 6.842804 6.239310 5.465508 3.895464 36 H 6.007777 5.291991 2.897702 2.196792 2.691756 37 H 9.689224 7.924752 6.556249 5.699293 6.824642 38 H 11.478527 9.823356 8.137596 7.354007 8.411966 39 H 13.643464 12.095547 10.213740 9.459193 10.407909 40 H 12.536730 11.552929 9.179166 8.471248 9.002735 41 H 10.112782 9.121163 6.767589 6.002202 6.566388 42 H 3.763816 3.336840 1.085829 2.190325 2.867256 43 H 4.117232 2.757610 1.090637 2.158710 3.514700 16 17 18 19 20 16 C 0.000000 17 C 1.385431 0.000000 18 C 2.437351 1.392965 0.000000 19 C 2.803343 2.389170 1.387304 0.000000 20 C 2.389367 2.709205 2.369024 1.365389 0.000000 21 C 3.560738 4.688869 5.005848 4.299368 3.027062 22 C 4.500692 5.662709 6.098559 5.505397 4.313791 23 C 6.442801 7.621984 8.234953 7.808252 6.685217 24 C 6.559026 7.631108 8.013058 7.414855 6.331704 25 C 7.871841 8.854517 9.117575 8.458130 7.453251 26 C 8.996565 10.018748 10.375389 9.782915 8.765251 27 C 10.228169 11.187805 11.455200 10.818879 9.857687 28 C 10.471380 11.327602 11.426007 10.698320 9.821948 29 C 9.528596 10.317793 10.301726 9.505582 8.675340 30 C 8.197556 9.042794 9.093179 8.315608 7.418204 31 C 11.834160 12.643174 12.681507 11.934033 11.109433 32 H 5.131682 5.415833 5.663747 5.536873 5.196439 33 H 4.463979 5.620226 6.506114 6.369280 5.346321 34 H 1.081386 2.123204 3.396058 3.882913 3.394702 35 H 3.400984 2.139559 1.087054 2.176437 3.373169 36 H 3.964063 4.874082 4.883189 3.939137 2.729828 37 H 7.297508 8.480988 9.171565 8.817137 7.710445 38 H 9.039163 10.131890 10.624730 10.118548 9.055205 39 H 11.107099 12.092997 12.420891 11.825595 10.850640 40 H 9.944442 10.634775 10.479582 9.621068 8.884240 41 H 7.537573 8.311018 8.246854 7.398222 6.545296 42 H 4.109220 5.068381 5.162441 4.237965 2.985077 43 H 4.491611 5.729141 6.201127 5.532128 4.215690 21 22 23 24 25 21 C 0.000000 22 C 1.379168 0.000000 23 C 3.798032 2.433762 0.000000 24 C 3.533952 2.233708 1.409619 0.000000 25 C 4.818397 3.620810 2.560446 1.474826 0.000000 26 C 6.031198 4.741085 3.021765 2.510412 1.403139 27 C 7.235625 6.003368 4.407410 3.782309 2.425134 28 C 7.441485 6.357140 5.225497 4.275115 2.800418 29 C 6.502484 5.577327 4.979397 3.766053 2.424534 30 C 5.134166 4.192474 3.806152 2.487507 1.403780 31 C 8.823199 7.772059 6.629294 5.704996 4.230312 32 H 6.653943 7.856145 9.902574 10.061116 11.407878 33 H 4.703307 5.323521 6.665224 7.262010 8.702463 34 H 3.891791 4.608751 6.253995 6.600714 7.976358 35 H 6.040436 7.092031 9.174495 8.921974 9.966128 36 H 1.083351 2.081616 4.458894 3.865121 4.929900 37 H 4.843295 3.494920 1.079319 2.240087 2.941888 38 H 6.206833 4.849979 2.714246 2.746885 2.167341 39 H 8.164039 6.886113 5.056069 4.654646 3.405975 40 H 6.987480 6.220277 5.923408 4.632178 3.405912 41 H 4.519730 3.816382 4.088024 2.683203 2.151693 42 H 2.707993 3.898041 6.115086 5.912716 7.106912 43 H 2.757331 3.471270 5.215867 5.374000 6.686164 26 27 28 29 30 26 C 0.000000 27 C 1.387125 0.000000 28 C 2.413041 1.402226 0.000000 29 C 2.792254 2.429249 1.403291 0.000000 30 C 2.418781 2.792910 2.413446 1.386101 0.000000 31 C 3.719880 2.452369 1.429895 2.454410 3.720691 32 H 12.529788 13.784519 14.023312 13.036652 11.706625 33 H 9.534698 10.885242 11.460538 10.785593 9.422232 34 H 8.985843 10.271261 10.653645 9.824139 8.474883 35 H 11.222198 12.257156 12.173740 11.030653 9.875512 36 H 6.252912 7.332296 7.333949 6.247845 4.944379 37 H 2.883615 4.215203 5.265716 5.304494 4.318530 38 H 1.082348 2.127360 3.385085 3.874437 3.408252 39 H 2.146224 1.082344 2.157730 3.410056 3.875246 40 H 3.874771 3.409701 2.158274 1.082524 2.145694 41 H 3.397799 3.874542 3.395131 2.141901 1.081648 42 H 8.295788 9.449644 9.577075 8.572394 7.286308 43 H 7.677541 8.929839 9.306130 8.512591 7.190952 31 32 33 34 35 31 C 0.000000 32 H 15.384226 0.000000 33 H 12.876016 4.169549 0.000000 34 H 12.042258 5.345530 4.037898 0.000000 35 H 13.386873 6.310665 7.488231 4.258116 0.000000 36 H 8.654222 6.845591 5.473961 4.529369 5.866015 37 H 6.596312 10.741930 7.277564 7.000124 10.094553 38 H 4.577831 12.516036 9.251689 8.900474 11.500955 39 H 2.674901 14.655618 11.586705 11.081924 13.225624 40 H 2.676933 13.390049 11.422114 10.339341 11.149620 41 H 4.593587 10.982166 9.019227 7.929401 9.013000 42 H 10.900533 4.608465 3.833866 4.583753 6.196398 43 H 10.679593 5.145291 2.748957 4.558646 7.280717 36 37 38 39 40 36 H 0.000000 37 H 5.535560 0.000000 38 H 6.600153 2.215727 0.000000 39 H 8.326994 4.653361 2.447204 0.000000 40 H 6.577562 6.327314 4.956920 4.304051 0.000000 41 H 4.152310 4.808871 4.303852 4.956882 2.470933 42 H 2.681374 7.091434 8.456020 10.370392 8.920123 43 H 3.296182 6.051329 7.626404 9.738074 9.053854 41 42 43 41 H 0.000000 42 H 6.572226 0.000000 43 H 6.705623 1.776277 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): 0.3066154 0.0580373 0.0548539 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 2788.4306549367 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.67D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.000709 -0.000344 0.000192 Rot= 1.000000 0.000005 -0.000000 -0.000025 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 949 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1788 1320. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567399 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000004240 -0.000010458 -0.000001346 2 9 -0.000000470 0.000000285 0.000002547 3 9 0.000012808 0.000013231 0.000009886 4 8 0.000001048 -0.000011051 0.000000765 5 1 0.000001489 0.000001895 0.000009463 6 7 0.000004947 -0.000003509 0.000006313 7 7 -0.000006371 0.000008245 0.000000119 8 7 0.000000209 0.000002085 0.000006240 9 7 -0.000001208 -0.000005562 -0.000005333 10 7 0.000003824 0.000000710 0.000008130 11 6 -0.000001789 -0.000001635 0.000003189 12 6 -0.000007234 -0.000005168 -0.000019316 13 6 -0.000000179 -0.000001488 -0.000001754 14 6 0.000013205 -0.000001573 -0.000015709 15 6 -0.000002482 -0.000000944 0.000006124 16 6 -0.000003517 0.000007461 -0.000006586 17 6 -0.000001910 -0.000013127 -0.000002633 18 6 -0.000004019 0.000020703 0.000003014 19 6 0.000014214 -0.000010599 0.000008797 20 6 -0.000031358 0.000002384 -0.000023419 21 6 -0.000007032 0.000004896 0.000011792 22 6 -0.000003509 0.000011794 -0.000000178 23 6 -0.000004606 0.000004078 0.000000667 24 6 0.000007096 -0.000002373 -0.000007159 25 6 0.000000495 -0.000005814 0.000004999 26 6 -0.000000611 -0.000005272 -0.000001723 27 6 0.000001696 -0.000007212 0.000004591 28 6 0.000002861 0.000001914 0.000006707 29 6 0.000001511 0.000004087 -0.000003122 30 6 0.000001559 0.000004961 0.000004002 31 6 -0.000001992 -0.000008085 -0.000013652 32 1 -0.000002223 0.000001438 0.000002831 33 1 -0.000000896 0.000004701 -0.000001174 34 1 0.000000614 0.000004639 0.000001715 35 1 0.000001379 -0.000002067 0.000002257 36 1 -0.000000142 -0.000002801 -0.000001562 37 1 0.000003053 0.000001439 -0.000001937 38 1 -0.000000680 0.000002553 0.000001700 39 1 0.000001997 -0.000000441 -0.000003307 40 1 0.000002490 -0.000003675 -0.000000547 41 1 0.000000366 -0.000001858 0.000002662 42 1 0.000001632 -0.000001205 0.000001104 43 1 -0.000000503 0.000002414 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031358 RMS 0.000006826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020283 RMS 0.000003973 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= -2.67D-08 DEPred=-3.27D-08 R= 8.15D-01 Trust test= 8.15D-01 RLast= 2.36D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00459 0.00527 0.00832 0.01084 Eigenvalues --- 0.01124 0.01456 0.01516 0.01619 0.01751 Eigenvalues --- 0.01758 0.01777 0.01959 0.02036 0.02051 Eigenvalues --- 0.02066 0.02112 0.02114 0.02130 0.02155 Eigenvalues --- 0.02157 0.02178 0.02187 0.02192 0.02198 Eigenvalues --- 0.02248 0.02277 0.02311 0.02343 0.02443 Eigenvalues --- 0.02459 0.02494 0.02590 0.03489 0.04285 Eigenvalues --- 0.04603 0.04821 0.05466 0.06833 0.07724 Eigenvalues --- 0.07889 0.08605 0.09468 0.12427 0.13074 Eigenvalues --- 0.15745 0.15799 0.15960 0.15999 0.16000 Eigenvalues --- 0.16002 0.16010 0.16019 0.16077 0.16226 Eigenvalues --- 0.16252 0.17392 0.19911 0.21458 0.22049 Eigenvalues --- 0.22210 0.23016 0.23359 0.23575 0.23774 Eigenvalues --- 0.23895 0.23944 0.24495 0.24842 0.24926 Eigenvalues --- 0.25006 0.25137 0.25513 0.25771 0.25946 Eigenvalues --- 0.26857 0.27018 0.28918 0.31320 0.33567 Eigenvalues --- 0.33726 0.34619 0.35154 0.35177 0.35237 Eigenvalues --- 0.35477 0.35530 0.35545 0.35648 0.35704 Eigenvalues --- 0.35873 0.36048 0.36090 0.36456 0.37385 Eigenvalues --- 0.38639 0.40701 0.41378 0.41558 0.42033 Eigenvalues --- 0.42253 0.43465 0.44452 0.44809 0.45396 Eigenvalues --- 0.45604 0.46024 0.46425 0.47418 0.47894 Eigenvalues --- 0.48513 0.49033 0.50206 0.50927 0.52413 Eigenvalues --- 0.52752 0.53476 0.54201 0.54325 0.56330 Eigenvalues --- 0.59458 0.63376 1.31152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.26422790D-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: 1.44534 -0.04404 -0.72424 0.32295 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034420 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37610 0.00001 -0.00003 0.00004 0.00001 3.37611 R2 3.19014 -0.00000 0.00007 -0.00004 0.00003 3.19016 R3 2.58127 -0.00000 0.00001 -0.00000 0.00001 2.58128 R4 2.62880 0.00002 -0.00005 0.00006 0.00001 2.62881 R5 1.82413 -0.00000 0.00001 -0.00001 -0.00000 1.82413 R6 2.68289 0.00001 -0.00009 0.00005 -0.00005 2.68285 R7 2.57712 0.00000 -0.00002 0.00001 -0.00001 2.57711 R8 2.49786 -0.00001 -0.00001 -0.00001 -0.00001 2.49785 R9 2.57433 -0.00000 -0.00001 0.00001 -0.00001 2.57432 R10 2.49519 -0.00000 0.00001 -0.00001 0.00001 2.49520 R11 2.55252 0.00001 0.00001 0.00000 0.00001 2.55254 R12 2.74002 -0.00001 -0.00001 -0.00000 -0.00002 2.74001 R13 2.54309 -0.00001 0.00000 -0.00001 -0.00001 2.54308 R14 2.52642 -0.00000 0.00001 -0.00001 -0.00001 2.52641 R15 2.18448 0.00001 -0.00000 0.00001 0.00000 2.18448 R16 2.03974 -0.00000 -0.00000 -0.00000 -0.00000 2.03974 R17 2.03724 -0.00000 -0.00000 0.00000 -0.00000 2.03724 R18 2.94950 -0.00001 -0.00001 -0.00003 -0.00004 2.94946 R19 2.05192 -0.00000 -0.00001 0.00001 -0.00000 2.05192 R20 2.06100 -0.00000 0.00000 -0.00000 0.00000 2.06101 R21 2.96773 0.00001 0.00014 -0.00004 0.00010 2.96784 R22 2.80635 0.00000 -0.00002 0.00003 0.00001 2.80636 R23 2.64712 0.00000 0.00001 0.00000 0.00002 2.64714 R24 2.63956 0.00001 -0.00004 0.00002 -0.00002 2.63954 R25 2.61809 -0.00000 -0.00002 0.00001 -0.00001 2.61807 R26 2.04352 -0.00000 -0.00001 -0.00000 -0.00001 2.04351 R27 2.63232 0.00001 0.00001 0.00001 0.00002 2.63234 R28 2.62162 -0.00000 -0.00004 0.00002 -0.00002 2.62160 R29 2.05423 -0.00000 -0.00001 -0.00000 -0.00001 2.05423 R30 2.58021 -0.00002 0.00002 -0.00003 -0.00001 2.58020 R31 2.60625 -0.00001 0.00002 -0.00002 0.00001 2.60626 R32 2.04724 -0.00000 -0.00001 -0.00000 -0.00001 2.04723 R33 2.66379 -0.00000 -0.00003 0.00001 -0.00002 2.66377 R34 2.03962 -0.00000 -0.00001 0.00000 -0.00001 2.03961 R35 2.78702 0.00001 0.00002 -0.00001 0.00001 2.78703 R36 2.65155 0.00000 0.00001 -0.00001 0.00000 2.65155 R37 2.65276 0.00000 0.00001 0.00000 0.00001 2.65277 R38 2.62129 -0.00000 -0.00002 0.00001 -0.00001 2.62128 R39 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R40 2.64982 0.00000 0.00001 0.00000 0.00001 2.64983 R41 2.04533 -0.00000 0.00000 -0.00001 -0.00000 2.04533 R42 2.65184 0.00000 -0.00001 0.00001 0.00000 2.65184 R43 2.70211 -0.00001 -0.00001 -0.00001 -0.00001 2.70210 R44 2.61935 -0.00000 -0.00001 -0.00000 -0.00001 2.61934 R45 2.04567 -0.00000 0.00000 -0.00001 -0.00000 2.04567 R46 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04402 A1 1.55116 -0.00000 0.00001 -0.00002 -0.00001 1.55115 A2 1.92282 -0.00000 0.00003 -0.00004 -0.00001 1.92281 A3 1.79548 -0.00000 0.00000 -0.00000 0.00000 1.79548 A4 1.79241 -0.00001 -0.00001 -0.00001 -0.00001 1.79240 A5 1.90848 0.00000 -0.00000 0.00001 0.00001 1.90849 A6 2.11622 -0.00001 -0.00001 -0.00002 -0.00003 2.11619 A7 2.25843 0.00001 0.00002 0.00001 0.00002 2.25845 A8 1.96772 -0.00000 -0.00000 -0.00001 -0.00001 1.96771 A9 2.00328 0.00001 0.00001 0.00000 0.00001 2.00330 A10 2.15426 -0.00000 0.00001 -0.00000 0.00001 2.15427 A11 2.12562 -0.00000 -0.00002 -0.00000 -0.00002 2.12559 A12 1.92512 0.00000 0.00000 -0.00001 -0.00001 1.92511 A13 2.21278 0.00000 -0.00003 0.00003 -0.00000 2.21277 A14 2.14529 -0.00000 0.00003 -0.00003 0.00001 2.14530 A15 1.96881 -0.00000 0.00000 -0.00001 -0.00001 1.96880 A16 1.87867 -0.00000 -0.00000 0.00000 0.00000 1.87868 A17 1.89983 0.00000 0.00002 0.00001 0.00002 1.89985 A18 1.92712 0.00000 -0.00001 0.00001 -0.00000 1.92712 A19 1.87951 0.00000 -0.00001 0.00000 -0.00001 1.87950 A20 1.90936 -0.00000 0.00001 -0.00001 -0.00000 1.90935 A21 1.82887 -0.00000 0.00002 -0.00004 -0.00002 1.82885 A22 1.95705 0.00001 -0.00008 0.00011 0.00003 1.95708 A23 1.94801 -0.00001 0.00006 -0.00005 0.00002 1.94802 A24 1.95010 -0.00000 0.00000 0.00001 0.00001 1.95010 A25 1.92437 0.00001 0.00009 -0.00003 0.00006 1.92444 A26 1.85728 -0.00000 -0.00009 0.00001 -0.00008 1.85720 A27 2.09728 0.00000 -0.00012 0.00009 -0.00003 2.09725 A28 2.13773 0.00001 0.00005 -0.00004 0.00001 2.13775 A29 2.04756 -0.00001 0.00007 -0.00006 0.00001 2.04757 A30 2.07326 0.00001 -0.00004 0.00003 -0.00001 2.07326 A31 2.14450 -0.00000 -0.00003 0.00000 -0.00003 2.14447 A32 2.06421 -0.00000 0.00007 -0.00003 0.00004 2.06424 A33 2.05686 -0.00000 0.00001 -0.00000 0.00001 2.05687 A34 2.08526 0.00000 -0.00003 0.00002 -0.00001 2.08524 A35 2.14021 -0.00000 0.00002 -0.00001 0.00000 2.14021 A36 2.06792 -0.00000 -0.00002 0.00000 -0.00002 2.06790 A37 2.07221 -0.00000 0.00004 -0.00002 0.00002 2.07223 A38 2.14197 0.00000 -0.00002 0.00002 0.00000 2.14197 A39 2.07294 0.00000 0.00006 -0.00003 0.00003 2.07297 A40 2.04318 0.00000 0.00008 -0.00006 0.00002 2.04321 A41 2.07746 -0.00001 -0.00000 -0.00001 -0.00001 2.07745 A42 2.16175 0.00001 -0.00008 0.00006 -0.00002 2.16173 A43 2.24090 -0.00001 -0.00003 -0.00001 -0.00004 2.24087 A44 2.03718 0.00001 0.00002 -0.00001 0.00001 2.03719 A45 2.00509 0.00001 0.00001 0.00002 0.00003 2.00512 A46 1.95882 0.00000 0.00000 0.00001 0.00001 1.95883 A47 2.19589 -0.00001 -0.00000 -0.00001 -0.00001 2.19587 A48 2.12747 0.00001 -0.00000 0.00001 0.00000 2.12747 A49 1.95517 0.00000 -0.00003 0.00002 -0.00001 1.95516 A50 2.09702 -0.00000 0.00001 -0.00001 0.00000 2.09702 A51 2.23097 -0.00000 0.00002 -0.00001 0.00001 2.23097 A52 1.99184 0.00000 0.00002 -0.00001 0.00002 1.99186 A53 2.10702 0.00000 -0.00001 0.00001 0.00000 2.10702 A54 2.18427 -0.00000 -0.00002 -0.00000 -0.00002 2.18425 A55 2.11937 0.00000 0.00002 -0.00001 0.00001 2.11939 A56 2.08651 -0.00000 -0.00000 -0.00000 -0.00000 2.08650 A57 2.07730 0.00000 -0.00002 0.00001 -0.00001 2.07730 A58 2.10691 -0.00000 0.00001 -0.00001 0.00000 2.10691 A59 2.10906 0.00000 -0.00000 0.00001 0.00001 2.10907 A60 2.06719 -0.00000 -0.00001 -0.00000 -0.00001 2.06718 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09799 -0.00000 0.00000 -0.00001 -0.00000 2.09799 A63 2.09455 0.00000 -0.00001 0.00001 0.00000 2.09455 A64 2.09382 0.00000 -0.00001 0.00001 -0.00001 2.09382 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09547 0.00000 0.00001 -0.00000 0.00001 2.09548 A67 2.09117 -0.00000 0.00001 -0.00001 0.00000 2.09117 A68 2.09362 0.00000 -0.00000 0.00001 0.00000 2.09363 A69 2.09839 -0.00000 -0.00001 0.00000 -0.00001 2.09839 A70 2.10652 0.00000 0.00000 0.00000 0.00001 2.10652 A71 2.08334 0.00000 -0.00001 0.00000 -0.00001 2.08333 A72 2.09333 -0.00000 0.00001 -0.00000 0.00000 2.09333 A73 3.14135 0.00000 -0.00002 0.00002 -0.00000 3.14135 A74 3.14140 0.00001 0.00001 0.00007 0.00008 3.14149 D1 -0.00706 0.00000 -0.00000 0.00006 0.00006 -0.00700 D2 3.08667 0.00000 -0.00007 0.00003 -0.00004 3.08663 D3 0.00081 -0.00000 0.00002 -0.00007 -0.00005 0.00076 D4 3.13427 0.00000 0.00003 0.00002 0.00006 3.13433 D5 -2.80314 -0.00001 -0.00053 -0.00014 -0.00067 -2.80381 D6 -0.68460 -0.00000 -0.00056 -0.00010 -0.00066 -0.68527 D7 1.39742 -0.00001 -0.00069 -0.00005 -0.00074 1.39668 D8 0.00256 0.00000 -0.00001 0.00005 0.00004 0.00260 D9 3.13693 0.00000 0.00000 0.00003 0.00003 3.13697 D10 -0.00270 -0.00000 0.00002 -0.00011 -0.00009 -0.00280 D11 3.14089 0.00000 -0.00001 0.00001 -0.00000 3.14089 D12 -0.00046 -0.00000 0.00001 -0.00009 -0.00008 -0.00055 D13 -3.13181 -0.00000 -0.00005 -0.00005 -0.00010 -3.13191 D14 -0.00132 0.00000 -0.00000 0.00003 0.00002 -0.00130 D15 -3.13583 0.00000 -0.00001 0.00005 0.00003 -3.13580 D16 0.00211 0.00000 -0.00002 0.00014 0.00012 0.00223 D17 -3.14140 0.00000 0.00001 0.00002 0.00003 -3.14137 D18 3.13237 0.00000 0.00005 0.00009 0.00014 3.13250 D19 -0.01114 -0.00000 0.00007 -0.00003 0.00005 -0.01109 D20 1.76091 0.00000 0.00012 -0.00000 0.00012 1.76103 D21 -0.36941 -0.00000 0.00013 -0.00001 0.00012 -0.36929 D22 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0.00006 0.00006 0.00012 -3.13087 D41 2.01914 -0.00000 0.00011 -0.00009 0.00002 2.01916 D42 -1.08366 0.00000 0.00003 0.00008 0.00011 -1.08355 D43 -2.16269 0.00000 0.00017 -0.00012 0.00005 -2.16265 D44 1.01769 0.00000 0.00009 0.00005 0.00014 1.01783 D45 0.09009 -0.00000 -0.00003 0.00004 0.00000 0.09009 D46 -3.04682 -0.00000 0.00009 -0.00004 0.00005 -3.04676 D47 -1.93502 0.00000 -0.00016 0.00014 -0.00002 -1.93503 D48 1.21126 0.00000 -0.00003 0.00007 0.00003 1.21129 D49 2.23030 0.00000 -0.00015 0.00015 -0.00001 2.23030 D50 -0.90661 0.00000 -0.00003 0.00007 0.00004 -0.90656 D51 -3.12111 0.00000 0.00002 0.00007 0.00009 -3.12102 D52 -0.03338 0.00000 -0.00010 0.00013 0.00002 -0.03335 D53 -0.01634 -0.00000 0.00010 -0.00009 0.00000 -0.01634 D54 3.07139 0.00000 -0.00003 -0.00003 -0.00006 3.07133 D55 0.06186 0.00000 -0.00011 0.00006 -0.00005 0.06181 D56 -3.12301 -0.00000 -0.00004 -0.00015 -0.00019 -3.12319 D57 -3.04198 0.00000 -0.00018 0.00022 0.00004 -3.04194 D58 0.05633 -0.00000 -0.00011 0.00001 -0.00010 0.05623 D59 3.13927 0.00000 0.00005 -0.00003 0.00002 3.13929 D60 -0.04728 0.00000 -0.00002 0.00008 0.00006 -0.04722 D61 0.04904 0.00000 0.00017 -0.00009 0.00008 0.04913 D62 -3.13751 0.00000 0.00010 0.00002 0.00012 -3.13739 D63 -3.11433 0.00000 -0.00012 0.00013 0.00001 -3.11431 D64 0.07608 -0.00000 -0.00004 0.00002 -0.00002 0.07606 D65 0.07293 0.00000 -0.00005 0.00002 -0.00003 0.07290 D66 -3.01985 -0.00000 0.00003 -0.00009 -0.00006 -3.01991 D67 -0.03304 -0.00000 0.00004 -0.00010 -0.00006 -0.03311 D68 3.05766 -0.00000 -0.00004 0.00001 -0.00003 3.05763 D69 3.06627 -0.00000 0.00012 -0.00013 -0.00001 3.06626 D70 -0.03124 0.00000 0.00004 0.00009 0.00013 -0.03111 D71 0.06289 0.00000 0.00029 -0.00007 0.00022 0.06311 D72 -3.13089 -0.00000 0.00022 -0.00011 0.00012 -3.13078 D73 -3.08331 0.00000 0.00017 0.00000 0.00017 -3.08314 D74 0.00609 -0.00000 0.00010 -0.00004 0.00007 0.00616 D75 0.00569 0.00000 -0.00003 0.00006 0.00003 0.00572 D76 3.13564 0.00000 -0.00003 0.00005 0.00002 3.13566 D77 -3.12700 -0.00000 -0.00005 -0.00004 -0.00008 -3.12708 D78 0.00295 -0.00000 -0.00005 -0.00005 -0.00010 0.00286 D79 -3.03234 -0.00000 -0.00040 -0.00014 -0.00054 -3.03289 D80 0.10800 -0.00000 -0.00039 -0.00012 -0.00051 0.10749 D81 0.12161 -0.00000 -0.00039 -0.00013 -0.00053 0.12108 D82 -3.02123 -0.00000 -0.00038 -0.00012 -0.00050 -3.02173 D83 -3.14073 0.00000 0.00002 0.00001 0.00003 -3.14070 D84 0.00881 -0.00000 0.00001 -0.00001 -0.00000 0.00881 D85 0.00210 -0.00000 0.00001 -0.00001 0.00000 0.00210 D86 -3.13155 -0.00000 -0.00001 -0.00002 -0.00003 -3.13158 D87 3.13972 -0.00000 -0.00002 -0.00000 -0.00002 3.13970 D88 0.00061 -0.00000 -0.00002 -0.00001 -0.00003 0.00058 D89 -0.00309 0.00000 -0.00001 0.00001 0.00000 -0.00308 D90 3.14099 0.00000 -0.00001 0.00001 -0.00000 3.14098 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00001 0.00005 D92 -3.13931 -0.00000 -0.00001 -0.00001 -0.00002 -3.13933 D93 3.13389 0.00000 0.00001 0.00001 0.00003 3.13392 D94 -0.00548 0.00000 0.00000 0.00001 0.00001 -0.00546 D95 -0.00127 -0.00000 -0.00001 0.00001 -0.00000 -0.00127 D96 3.14079 -0.00000 -0.00001 -0.00000 -0.00001 3.14078 D97 3.13810 0.00000 0.00000 0.00001 0.00001 3.13811 D98 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D99 0.00030 0.00000 0.00001 -0.00000 0.00001 0.00030 D100 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D101 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 D102 -0.00047 0.00000 0.00001 0.00001 0.00002 -0.00044 D103 0.00190 -0.00000 -0.00000 -0.00001 -0.00001 0.00189 D104 3.14100 -0.00000 0.00000 -0.00001 -0.00000 3.14100 D105 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D106 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.560384D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104961 5.339183 7.710511 2 9 0 -0.418022 7.452104 1.450815 3 9 0 2.939432 10.179216 4.786696 4 8 0 2.688974 5.919499 5.020753 5 1 0 1.754445 5.722016 4.881349 6 7 0 5.308393 6.043684 1.668742 7 7 0 4.958735 8.112020 2.512831 8 7 0 4.779744 7.166565 3.477125 9 7 0 1.869462 7.725301 8.746450 10 7 0 -0.031098 9.142200 15.986426 11 6 0 5.271882 7.389731 1.452785 12 6 0 4.992370 5.942018 2.948179 13 6 0 4.404654 7.532645 4.829029 14 6 0 2.884324 7.322677 5.112862 15 6 0 1.987936 8.113018 4.093866 16 6 0 1.150136 7.421359 3.209586 17 6 0 0.390099 8.146036 2.305934 18 6 0 0.383347 9.538693 2.277046 19 6 0 1.236154 10.222275 3.131457 20 6 0 2.017477 9.505768 3.991936 21 6 0 2.537455 7.835822 6.462593 22 6 0 2.170055 7.119980 7.582727 23 6 0 1.685164 5.504525 9.337262 24 6 0 1.606768 6.856589 9.728124 25 6 0 1.256280 7.330654 11.079995 26 6 0 1.104101 6.438017 12.151835 27 6 0 0.773137 6.900050 13.417178 28 6 0 0.587878 8.273473 13.630821 29 6 0 0.739059 9.175118 12.566206 30 6 0 1.071059 8.703736 11.305714 31 6 0 0.245658 8.753998 14.933343 32 1 0 5.486423 7.844825 0.497834 33 1 0 4.908341 5.033310 3.522113 34 1 0 1.105210 6.341757 3.166884 35 1 0 -0.320666 10.044312 1.621002 36 1 0 2.569069 8.910175 6.598256 37 1 0 1.505227 4.629094 9.942378 38 1 0 1.249089 5.374444 12.013039 39 1 0 0.659872 6.204337 14.238531 40 1 0 0.596010 10.235366 12.731341 41 1 0 1.187548 9.396889 10.483564 42 1 0 4.677147 8.573438 4.975713 43 1 0 4.961712 6.910083 5.530167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072034 0.000000 3 F 5.715851 5.462394 0.000000 4 O 2.812940 4.974611 4.273488 0.000000 5 H 2.876383 4.413772 4.613002 0.965287 0.000000 6 N 6.874683 5.901099 5.695283 4.255908 4.801548 7 N 6.545879 5.520225 3.677139 4.030960 4.646448 8 N 5.330604 5.586075 3.765341 2.882582 3.634695 9 N 2.611932 7.650720 4.779768 4.220585 4.354927 10 N 9.355024 14.638652 11.633289 11.748642 11.756214 11 C 7.307069 5.690246 4.933205 4.643639 5.187358 12 C 5.601816 5.813330 5.054557 3.098661 3.777527 13 C 4.289848 5.888720 3.025394 2.362743 3.210097 14 C 3.359975 4.932832 2.875629 1.419702 1.972902 15 C 4.559383 3.634716 2.377926 2.482358 2.528150 16 C 5.050294 2.356553 3.646181 2.811393 2.459217 17 C 6.326818 1.365953 4.097207 4.196729 3.790789 18 C 7.079716 2.383003 3.638982 5.093370 4.819682 19 C 6.750344 3.637953 2.375464 4.918741 4.856242 20 C 5.585327 4.075106 1.391107 3.790870 3.895770 21 C 2.824457 5.830952 2.908902 2.402948 2.753474 22 C 1.786562 6.663993 4.215289 2.876481 3.069931 23 C 1.688161 8.391216 6.643311 4.451077 4.461756 24 C 2.573224 8.542146 6.101931 4.920229 4.979989 25 C 4.004952 9.774413 7.110057 6.384230 6.423324 26 C 4.683430 10.856199 8.462285 7.323456 7.334546 27 C 6.064332 12.038167 9.483195 8.667865 8.672434 28 C 6.779504 12.249042 9.347738 9.170009 9.188257 29 C 6.337024 11.307499 8.146817 8.446010 8.485986 30 C 5.031368 10.045048 6.940133 7.061895 7.115486 31 C 8.202882 13.561488 10.594437 10.595453 10.607164 32 H 8.350762 5.993737 5.507348 5.655917 6.135893 33 H 5.049275 6.205722 5.652975 2.820788 3.502699 34 H 4.759117 2.549118 4.551292 2.474558 1.935193 35 H 8.068706 2.599613 4.546213 6.134356 5.798120 36 H 3.768885 6.127384 2.242628 3.383347 3.711569 37 H 2.417672 9.152864 7.709854 5.223868 5.183686 38 H 4.386971 10.892956 8.840991 7.159778 7.158016 39 H 6.741797 12.893582 10.503963 9.442766 9.433323 40 H 7.173442 11.662979 8.283246 9.080769 9.128782 41 H 4.999645 9.378198 6.011276 6.647468 6.723904 42 H 4.955367 6.296272 2.373585 3.316362 4.084324 43 H 3.922072 6.773215 3.915303 2.531027 3.481240 6 7 8 9 10 6 N 0.000000 7 N 2.261142 0.000000 8 N 2.193304 1.362272 0.000000 9 N 8.046616 6.967867 6.045470 0.000000 10 N 15.591891 14.404773 13.547323 7.618201 0.000000 11 C 1.363750 1.320401 2.095221 8.055223 15.569826 12 C 1.321805 2.213497 1.350743 6.822946 14.334304 13 C 3.608485 2.451011 1.449949 4.670171 12.114210 14 C 4.401579 3.418539 2.508510 3.794076 11.403717 15 C 4.603130 3.365311 3.011700 4.670214 12.106557 16 C 4.643630 3.932926 3.648363 5.591661 12.946206 17 C 5.386605 4.573445 4.647584 6.621615 13.723179 18 C 6.069696 4.798455 5.137654 6.881142 13.721373 19 C 6.015256 4.323597 4.691895 6.177710 12.962358 20 C 5.311628 3.575092 3.656093 5.079111 12.173604 21 C 5.819869 4.641068 3.793256 2.382106 9.950250 22 C 6.781062 5.870667 4.865040 1.345742 8.919451 23 C 8.498511 8.005508 6.832277 2.305401 7.771076 24 C 8.905981 8.054332 7.017041 1.336920 6.860974 25 C 10.327033 9.365629 8.381250 2.444825 5.386289 26 C 11.301629 10.515269 9.449430 3.720151 4.827564 27 C 12.622507 11.742781 10.720476 4.868128 3.503579 28 C 13.051688 11.947392 11.040586 5.079373 2.585864 29 C 12.224542 10.954734 10.147552 4.239141 3.506014 30 C 10.858274 9.632183 8.797957 2.853877 4.828671 31 C 14.454298 13.300164 12.422673 6.478626 1.155976 32 H 2.155650 2.100014 3.136177 9.007572 16.493111 33 H 2.148460 3.240316 2.137601 6.616291 14.022844 34 H 4.472139 4.290836 3.778724 5.799123 13.170966 35 H 6.906056 5.692203 6.143354 7.806823 14.396634 36 H 6.326198 4.799818 4.203417 2.551101 9.744355 37 H 9.215106 8.902565 7.678588 3.339073 7.697983 38 H 11.132399 10.559818 9.409519 4.072100 5.623404 39 H 13.402767 12.633746 11.563178 5.825753 3.487637 40 H 12.734122 11.311937 10.609509 4.878674 3.490538 41 H 10.292057 8.910967 8.183423 2.505350 5.641937 42 H 4.211198 2.521505 2.058053 4.777121 11.988615 43 H 3.972586 3.247919 2.076987 4.535534 11.800164 11 12 13 14 15 11 C 0.000000 12 C 2.100048 0.000000 13 C 3.488772 2.532409 0.000000 14 C 4.370480 3.322037 1.560785 0.000000 15 C 4.275833 3.879750 2.591876 1.570511 0.000000 16 C 4.480641 4.125475 3.636876 2.576743 1.400805 17 C 5.013149 5.143061 4.781099 3.844207 2.398098 18 C 5.403260 5.884691 5.167955 4.382633 2.812133 19 C 5.208488 5.697662 4.489460 3.879446 2.437288 20 C 4.638540 4.758122 3.208201 2.602650 1.396787 21 C 5.724881 4.686599 2.499376 1.485063 2.447382 22 C 6.875339 5.552665 3.570235 2.579050 3.632003 23 C 8.864735 7.207592 5.642079 4.752811 5.864223 24 C 9.066341 7.633243 5.682108 4.811448 5.785220 25 C 10.431285 9.056109 7.001974 6.185246 7.067773 26 C 11.521537 10.003596 8.106500 7.314298 8.277539 27 C 12.791607 11.327828 9.345823 8.578892 9.480041 28 C 13.077670 11.787878 9.622274 8.873179 9.640510 29 C 12.134340 11.002274 8.717696 7.974085 8.629502 30 C 10.791373 9.635982 7.377789 6.598990 7.293858 31 C 14.451629 13.194038 10.994822 10.269035 10.997302 32 H 1.079384 3.141489 4.475146 5.323725 5.024220 33 H 3.157055 1.078059 2.865031 3.445044 4.282554 34 H 4.625747 3.913775 3.881657 2.813233 2.185376 35 H 6.192874 6.842409 6.239275 5.465560 3.895458 36 H 6.007730 5.292013 2.897779 2.196801 2.691681 37 H 9.689271 7.924818 6.556189 5.699256 6.824649 38 H 11.478815 9.823745 8.137900 7.354049 8.411836 39 H 13.643720 12.095925 10.214036 9.459213 10.407740 40 H 12.536636 11.552968 9.179161 8.471207 9.002655 41 H 10.112637 9.121120 6.767492 6.002154 6.566368 42 H 3.763760 3.336859 1.085827 2.190304 2.867315 43 H 4.117197 2.757671 1.090638 2.158684 3.514734 16 17 18 19 20 16 C 0.000000 17 C 1.385424 0.000000 18 C 2.437356 1.392974 0.000000 19 C 2.803326 2.389156 1.387293 0.000000 20 C 2.389375 2.709213 2.369032 1.365384 0.000000 21 C 3.560687 4.688837 5.005873 4.299420 3.027085 22 C 4.500603 5.662648 6.098587 5.505471 4.313820 23 C 6.442742 7.621965 8.235041 7.808380 6.685274 24 C 6.558873 7.630981 8.013053 7.414932 6.331721 25 C 7.871647 8.854336 9.117531 8.458199 7.453262 26 C 8.996271 10.018428 10.375217 9.782906 8.765232 27 C 10.227846 11.187447 11.454996 10.818855 9.857654 28 C 10.471121 11.327331 11.425884 10.698352 9.821935 29 C 9.528431 10.317654 10.301725 9.505689 8.675355 30 C 8.197441 9.042720 9.093237 8.315750 7.418241 31 C 11.833870 12.642861 12.681347 11.934045 11.109405 32 H 5.131892 5.415946 5.663584 5.536518 5.196256 33 H 4.463693 5.619846 6.505709 6.368904 5.346093 34 H 1.081380 2.123215 3.396072 3.882889 3.394688 35 H 3.400991 2.139573 1.087050 2.176426 3.373169 36 H 3.963967 4.873998 4.883163 3.939158 2.729814 37 H 7.297487 8.481018 9.171701 8.817296 7.710519 38 H 9.038829 10.131509 10.624502 10.118504 9.055183 39 H 11.106715 12.092554 12.420609 11.825524 10.850587 40 H 9.944320 10.634699 10.479640 9.621212 8.884260 41 H 7.537564 8.311089 8.247048 7.398453 6.545370 42 H 4.109295 5.068449 5.162485 4.237969 2.985114 43 H 4.491616 5.729128 6.201114 5.532107 4.215715 21 22 23 24 25 21 C 0.000000 22 C 1.379171 0.000000 23 C 3.798035 2.433764 0.000000 24 C 3.533945 2.233696 1.409609 0.000000 25 C 4.818402 3.620808 2.560431 1.474833 0.000000 26 C 6.031238 4.741105 3.021732 2.510428 1.403139 27 C 7.235658 6.003380 4.407380 3.782321 2.425134 28 C 7.441497 6.357143 5.225491 4.275130 2.800425 29 C 6.502463 5.577312 4.979403 3.766060 2.424539 30 C 5.134142 4.192459 3.806164 2.487514 1.403784 31 C 8.823206 7.772057 6.629281 5.705005 4.230313 32 H 6.653935 7.856170 9.902629 10.061143 11.407919 33 H 4.703361 5.323626 6.665349 7.262184 8.702696 34 H 3.891690 4.608600 6.253868 6.600491 7.976093 35 H 6.040471 7.092079 9.174622 8.921996 9.966105 36 H 1.083346 2.081633 4.458912 3.865142 4.929938 37 H 4.843294 3.494919 1.079315 2.240078 2.941866 38 H 6.206909 4.850024 2.714197 2.746911 2.167344 39 H 8.164084 6.886130 5.056026 4.654655 3.405972 40 H 6.987432 6.220247 5.923418 4.632178 3.405914 41 H 4.519666 3.816345 4.088047 2.683199 2.151692 42 H 2.707984 3.898022 6.115006 5.912717 7.106976 43 H 2.757433 3.471370 5.215873 5.374138 6.686382 26 27 28 29 30 26 C 0.000000 27 C 1.387122 0.000000 28 C 2.413044 1.402231 0.000000 29 C 2.792254 2.429249 1.403291 0.000000 30 C 2.418780 2.792906 2.413444 1.386097 0.000000 31 C 3.719876 2.452368 1.429888 2.454409 3.720686 32 H 12.529948 13.784670 14.023367 13.036593 11.706556 33 H 9.535069 10.885631 11.460848 10.785783 9.422378 34 H 8.985466 10.270856 10.653316 9.823912 8.474707 35 H 11.222021 12.256939 12.173622 11.030685 9.875611 36 H 6.252994 7.332372 7.333995 6.247845 4.944372 37 H 2.883541 4.215144 5.265704 5.304510 4.318553 38 H 1.082346 2.127349 3.385083 3.874435 3.408253 39 H 2.146217 1.082343 2.157734 3.410056 3.875240 40 H 3.874769 3.409703 2.158276 1.082524 2.145687 41 H 3.397795 3.874536 3.395128 2.141897 1.081647 42 H 8.295988 9.449861 9.577213 8.572406 7.286273 43 H 7.677923 8.930242 9.306442 8.512757 7.191058 31 32 33 34 35 31 C 0.000000 32 H 15.384282 0.000000 33 H 12.876346 4.169539 0.000000 34 H 12.041897 5.345846 4.037577 0.000000 35 H 13.386712 6.310430 7.487782 4.258144 0.000000 36 H 8.654265 6.845515 5.474024 4.529235 5.865994 37 H 6.596293 10.741985 7.277663 7.000038 10.094740 38 H 4.577819 12.516298 9.252153 8.900047 11.500705 39 H 2.674903 14.655837 11.587166 11.081452 13.225313 40 H 2.676941 13.389903 11.422236 10.339163 11.149727 41 H 4.593582 10.981987 9.019253 7.929339 9.013261 42 H 10.900692 4.608384 3.833916 4.583775 6.196425 43 H 10.679930 5.145234 2.749074 4.558586 7.280692 36 37 38 39 40 36 H 0.000000 37 H 5.535573 0.000000 38 H 6.600274 2.215579 0.000000 39 H 8.327088 4.653273 2.447185 0.000000 40 H 6.577524 6.327344 4.956917 4.304055 0.000000 41 H 4.152242 4.808916 4.303852 4.956874 2.470923 42 H 2.681423 7.091311 8.456306 10.370677 8.920059 43 H 3.296350 6.051265 7.626886 9.738558 9.053936 41 42 43 41 H 0.000000 42 H 6.572047 0.000000 43 H 6.705570 1.776273 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): 0.3066195 0.0580373 0.0548540 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 2788.4348772912 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.67D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.chk" B after Tr= 0.000596 -0.000277 0.000131 Rot= 1.000000 0.000005 -0.000001 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2323 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 1381. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567401 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000002528 -0.000007756 0.000006978 2 9 0.000001625 0.000001222 0.000004205 3 9 0.000008491 0.000008165 0.000011227 4 8 -0.000004868 -0.000017730 -0.000006023 5 1 -0.000002033 0.000000476 0.000000939 6 7 -0.000004844 -0.000004240 -0.000002371 7 7 0.000003985 -0.000000207 -0.000002361 8 7 -0.000007327 -0.000001150 0.000003230 9 7 -0.000000582 -0.000005905 -0.000012317 10 7 0.000001234 0.000000016 0.000006055 11 6 -0.000000574 0.000007244 -0.000000366 12 6 0.000006228 0.000000492 -0.000007574 13 6 -0.000004674 -0.000000722 0.000004150 14 6 0.000002741 0.000022142 -0.000010040 15 6 0.000005443 -0.000020020 0.000009282 16 6 0.000002117 0.000010867 -0.000000682 17 6 -0.000004647 -0.000010506 -0.000009412 18 6 -0.000002462 0.000013941 0.000003313 19 6 0.000009466 -0.000005915 0.000012812 20 6 -0.000020068 0.000008970 -0.000025473 21 6 -0.000002435 -0.000001549 0.000004462 22 6 0.000003426 0.000015356 0.000003075 23 6 0.000003080 0.000002013 -0.000005666 24 6 0.000000071 -0.000004470 0.000006278 25 6 -0.000000024 -0.000001257 0.000003198 26 6 0.000000876 -0.000005761 -0.000004252 27 6 0.000000534 -0.000002435 0.000006698 28 6 0.000001407 -0.000002852 0.000001901 29 6 0.000000785 0.000004547 -0.000000705 30 6 0.000003265 0.000000086 0.000000993 31 6 0.000002716 -0.000005755 -0.000007646 32 1 -0.000002029 0.000000409 0.000000340 33 1 -0.000001019 0.000004561 0.000000598 34 1 -0.000001826 0.000000517 0.000005475 35 1 -0.000001425 -0.000001668 0.000001431 36 1 -0.000001928 0.000000122 -0.000001274 37 1 0.000001905 -0.000000185 -0.000001487 38 1 -0.000000554 0.000001863 0.000001257 39 1 0.000001825 -0.000000822 -0.000002167 40 1 0.000002082 -0.000003344 0.000000131 41 1 0.000000296 -0.000001081 0.000002061 42 1 0.000002580 -0.000000176 -0.000000520 43 1 -0.000000332 0.000002495 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025473 RMS 0.000006348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019073 RMS 0.000003026 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= -1.64D-08 DEPred=-1.56D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.77D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00339 0.00473 0.00830 0.01086 Eigenvalues --- 0.01168 0.01458 0.01520 0.01624 0.01754 Eigenvalues --- 0.01758 0.01779 0.01959 0.02047 0.02051 Eigenvalues --- 0.02099 0.02114 0.02118 0.02154 0.02157 Eigenvalues --- 0.02170 0.02187 0.02191 0.02194 0.02231 Eigenvalues --- 0.02267 0.02298 0.02313 0.02382 0.02442 Eigenvalues --- 0.02455 0.02490 0.02821 0.03573 0.04469 Eigenvalues --- 0.04818 0.04858 0.05459 0.06840 0.07680 Eigenvalues --- 0.07920 0.08607 0.09499 0.12656 0.13088 Eigenvalues --- 0.15737 0.15815 0.15984 0.15999 0.16001 Eigenvalues --- 0.16005 0.16010 0.16034 0.16071 0.16194 Eigenvalues --- 0.16358 0.17885 0.19785 0.21023 0.22047 Eigenvalues --- 0.22228 0.23013 0.23569 0.23750 0.23848 Eigenvalues --- 0.23935 0.24095 0.24484 0.24904 0.24977 Eigenvalues --- 0.25049 0.25157 0.25457 0.25782 0.25968 Eigenvalues --- 0.26965 0.27326 0.30820 0.31226 0.33605 Eigenvalues --- 0.34434 0.34621 0.35161 0.35216 0.35370 Eigenvalues --- 0.35525 0.35538 0.35556 0.35694 0.35839 Eigenvalues --- 0.35925 0.36049 0.36093 0.36509 0.36983 Eigenvalues --- 0.38571 0.41071 0.41425 0.41506 0.42157 Eigenvalues --- 0.42359 0.43641 0.44559 0.45125 0.45437 Eigenvalues --- 0.45844 0.46103 0.46461 0.47264 0.47985 Eigenvalues --- 0.48468 0.48804 0.49692 0.50947 0.51746 Eigenvalues --- 0.52770 0.53401 0.54315 0.54559 0.56203 Eigenvalues --- 0.59824 0.63686 1.31016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.76440416D-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: 1.53660 -0.35355 -0.18305 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027543 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00001 -0.00000 0.00003 0.00002 3.37614 R2 3.19016 -0.00001 0.00003 -0.00002 0.00001 3.19017 R3 2.58128 -0.00000 0.00001 -0.00001 -0.00000 2.58128 R4 2.62881 0.00002 -0.00001 0.00003 0.00003 2.62884 R5 1.82413 0.00000 0.00000 0.00000 0.00000 1.82413 R6 2.68285 0.00002 -0.00005 0.00006 0.00000 2.68285 R7 2.57711 0.00000 -0.00001 0.00001 -0.00000 2.57711 R8 2.49785 -0.00000 -0.00001 0.00000 -0.00001 2.49784 R9 2.57432 0.00000 -0.00000 0.00000 -0.00000 2.57432 R10 2.49520 -0.00000 0.00001 -0.00000 0.00000 2.49520 R11 2.55254 0.00000 0.00001 0.00000 0.00001 2.55254 R12 2.74001 0.00000 -0.00001 0.00001 -0.00000 2.74000 R13 2.54308 -0.00001 -0.00000 -0.00001 -0.00001 2.54307 R14 2.52641 0.00001 -0.00000 0.00001 0.00000 2.52642 R15 2.18448 0.00001 -0.00000 0.00000 0.00000 2.18448 R16 2.03974 -0.00000 -0.00000 -0.00000 -0.00000 2.03974 R17 2.03724 -0.00000 -0.00000 -0.00000 -0.00000 2.03723 R18 2.94946 -0.00000 -0.00003 0.00001 -0.00002 2.94944 R19 2.05192 0.00000 -0.00000 0.00000 -0.00000 2.05191 R20 2.06101 -0.00000 0.00000 -0.00000 0.00000 2.06101 R21 2.96784 -0.00001 0.00009 -0.00006 0.00003 2.96786 R22 2.80636 0.00000 0.00000 0.00001 0.00001 2.80638 R23 2.64714 -0.00001 0.00001 -0.00001 -0.00000 2.64714 R24 2.63954 0.00001 -0.00002 0.00003 0.00000 2.63955 R25 2.61807 -0.00000 -0.00001 0.00000 -0.00001 2.61807 R26 2.04351 0.00000 -0.00001 0.00000 -0.00000 2.04351 R27 2.63234 0.00001 0.00001 0.00001 0.00002 2.63236 R28 2.62160 0.00000 -0.00002 0.00001 -0.00001 2.62160 R29 2.05423 -0.00000 -0.00001 0.00000 -0.00000 2.05422 R30 2.58020 -0.00001 0.00000 -0.00002 -0.00002 2.58018 R31 2.60626 -0.00000 0.00001 -0.00001 0.00000 2.60626 R32 2.04723 -0.00000 -0.00001 0.00000 -0.00000 2.04722 R33 2.66377 -0.00000 -0.00002 0.00000 -0.00001 2.66376 R34 2.03961 -0.00000 -0.00000 0.00000 -0.00000 2.03961 R35 2.78703 0.00000 0.00001 0.00000 0.00001 2.78704 R36 2.65155 0.00000 0.00000 -0.00000 0.00000 2.65155 R37 2.65277 0.00000 0.00001 0.00000 0.00001 2.65278 R38 2.62128 0.00000 -0.00001 0.00001 -0.00000 2.62128 R39 2.04534 -0.00000 -0.00000 -0.00000 -0.00001 2.04533 R40 2.64983 -0.00000 0.00001 -0.00000 0.00000 2.64984 R41 2.04533 -0.00000 -0.00000 -0.00000 -0.00000 2.04533 R42 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R43 2.70210 -0.00000 -0.00001 -0.00000 -0.00001 2.70209 R44 2.61934 -0.00000 -0.00000 -0.00000 -0.00001 2.61934 R45 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 R46 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 A1 1.55115 0.00000 -0.00000 0.00000 -0.00000 1.55115 A2 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A3 1.79548 -0.00000 0.00000 -0.00001 -0.00001 1.79547 A4 1.79240 0.00000 -0.00001 0.00001 -0.00000 1.79240 A5 1.90849 -0.00000 0.00001 -0.00001 -0.00001 1.90848 A6 2.11619 -0.00000 -0.00002 0.00000 -0.00001 2.11618 A7 2.25845 0.00000 0.00001 0.00001 0.00002 2.25847 A8 1.96771 0.00000 -0.00001 0.00001 0.00001 1.96772 A9 2.00330 0.00000 0.00001 0.00000 0.00001 2.00330 A10 2.15427 -0.00000 0.00001 -0.00001 0.00000 2.15428 A11 2.12559 0.00000 -0.00002 0.00001 -0.00001 2.12558 A12 1.92511 0.00000 -0.00001 0.00002 0.00001 1.92513 A13 2.21277 0.00000 -0.00001 0.00001 0.00000 2.21278 A14 2.14530 -0.00001 0.00001 -0.00003 -0.00001 2.14528 A15 1.96880 0.00000 -0.00000 0.00001 0.00001 1.96880 A16 1.87868 -0.00000 0.00001 -0.00001 -0.00001 1.87867 A17 1.89985 0.00000 0.00001 0.00000 0.00001 1.89986 A18 1.92712 0.00000 -0.00000 0.00002 0.00002 1.92714 A19 1.87950 -0.00000 -0.00001 -0.00000 -0.00001 1.87949 A20 1.90935 -0.00000 0.00000 -0.00002 -0.00001 1.90934 A21 1.82885 0.00000 -0.00001 0.00001 -0.00000 1.82884 A22 1.95708 -0.00000 -0.00000 -0.00002 -0.00002 1.95706 A23 1.94802 0.00000 0.00004 -0.00002 0.00002 1.94804 A24 1.95010 0.00000 0.00000 0.00002 0.00003 1.95013 A25 1.92444 -0.00000 0.00006 -0.00002 0.00004 1.92447 A26 1.85720 -0.00000 -0.00008 0.00003 -0.00005 1.85715 A27 2.09725 -0.00000 -0.00004 0.00001 -0.00003 2.09722 A28 2.13775 0.00001 0.00001 0.00002 0.00003 2.13777 A29 2.04757 -0.00000 0.00002 -0.00002 0.00000 2.04757 A30 2.07326 0.00000 -0.00002 0.00002 0.00000 2.07326 A31 2.14447 -0.00001 -0.00002 -0.00002 -0.00004 2.14444 A32 2.06424 0.00000 0.00003 0.00000 0.00003 2.06428 A33 2.05687 -0.00000 0.00001 -0.00001 0.00000 2.05687 A34 2.08524 0.00001 -0.00001 0.00002 0.00000 2.08525 A35 2.14021 -0.00000 0.00001 -0.00001 -0.00000 2.14021 A36 2.06790 -0.00000 -0.00001 -0.00000 -0.00001 2.06789 A37 2.07223 -0.00000 0.00002 -0.00001 0.00000 2.07223 A38 2.14197 0.00000 -0.00000 0.00001 0.00001 2.14198 A39 2.07297 0.00000 0.00002 -0.00001 0.00002 2.07299 A40 2.04321 -0.00000 0.00003 -0.00001 0.00001 2.04322 A41 2.07745 -0.00000 -0.00001 0.00000 -0.00001 2.07744 A42 2.16173 0.00000 -0.00003 0.00002 -0.00001 2.16172 A43 2.24087 0.00000 -0.00002 0.00001 -0.00001 2.24086 A44 2.03719 -0.00000 0.00000 -0.00001 -0.00000 2.03718 A45 2.00512 -0.00000 0.00001 0.00000 0.00001 2.00513 A46 1.95883 -0.00000 0.00000 -0.00001 -0.00001 1.95882 A47 2.19587 0.00000 -0.00000 -0.00000 -0.00000 2.19587 A48 2.12747 0.00000 -0.00001 0.00001 0.00001 2.12748 A49 1.95516 0.00000 -0.00001 0.00001 0.00000 1.95516 A50 2.09702 -0.00000 0.00000 -0.00001 -0.00000 2.09701 A51 2.23097 -0.00000 0.00001 -0.00000 0.00000 2.23098 A52 1.99186 -0.00000 0.00001 -0.00001 0.00000 1.99186 A53 2.10702 0.00000 -0.00000 0.00001 0.00001 2.10702 A54 2.18425 0.00000 -0.00001 0.00001 -0.00001 2.18425 A55 2.11939 0.00000 0.00001 -0.00000 0.00001 2.11939 A56 2.08650 -0.00000 -0.00000 -0.00000 -0.00000 2.08650 A57 2.07730 0.00000 -0.00001 0.00000 -0.00000 2.07729 A58 2.10691 -0.00000 0.00000 -0.00000 0.00000 2.10691 A59 2.10907 0.00000 0.00000 0.00001 0.00001 2.10907 A60 2.06718 -0.00000 -0.00001 -0.00000 -0.00001 2.06717 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A63 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A64 2.09382 0.00000 -0.00001 0.00001 -0.00000 2.09382 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09548 -0.00000 0.00001 -0.00000 0.00000 2.09548 A67 2.09117 -0.00000 0.00000 -0.00001 -0.00000 2.09117 A68 2.09363 0.00000 0.00000 0.00000 0.00001 2.09363 A69 2.09839 0.00000 -0.00000 0.00000 -0.00000 2.09839 A70 2.10652 0.00000 0.00000 0.00000 0.00000 2.10653 A71 2.08333 0.00000 -0.00001 0.00000 -0.00000 2.08333 A72 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A73 3.14135 0.00000 -0.00001 0.00000 -0.00000 3.14135 A74 3.14149 0.00000 0.00002 0.00003 0.00005 3.14154 D1 -0.00700 -0.00000 0.00001 -0.00004 -0.00002 -0.00702 D2 3.08663 -0.00000 -0.00005 0.00000 -0.00005 3.08658 D3 0.00076 0.00000 0.00000 0.00002 0.00002 0.00078 D4 3.13433 0.00000 0.00005 0.00002 0.00007 3.13440 D5 -2.80381 -0.00000 -0.00042 0.00002 -0.00040 -2.80422 D6 -0.68527 0.00000 -0.00043 0.00004 -0.00039 -0.68565 D7 1.39668 -0.00000 -0.00050 0.00005 -0.00046 1.39622 D8 0.00260 -0.00000 0.00001 -0.00004 -0.00003 0.00257 D9 3.13697 -0.00000 0.00001 -0.00002 -0.00001 3.13696 D10 -0.00280 0.00000 -0.00003 0.00009 0.00006 -0.00274 D11 3.14089 0.00000 -0.00001 0.00001 0.00000 3.14089 D12 -0.00055 0.00000 -0.00003 0.00008 0.00005 -0.00050 D13 -3.13191 0.00000 -0.00006 0.00004 -0.00001 -3.13192 D14 -0.00130 -0.00000 0.00001 -0.00002 -0.00001 -0.00131 D15 -3.13580 -0.00000 0.00001 -0.00004 -0.00003 -3.13583 D16 0.00223 -0.00000 0.00004 -0.00011 -0.00007 0.00216 D17 -3.14137 -0.00000 0.00002 -0.00003 -0.00001 -3.14138 D18 3.13250 -0.00000 0.00007 -0.00007 -0.00000 3.13250 D19 -0.01109 0.00000 0.00005 0.00001 0.00005 -0.01104 D20 1.76103 0.00000 0.00008 0.00005 0.00014 1.76116 D21 -0.36929 -0.00000 0.00008 0.00003 0.00012 -0.36917 D22 -2.43716 0.00000 0.00007 0.00006 0.00013 -2.43703 D23 -1.36808 0.00000 0.00005 0.00001 0.00006 -1.36802 D24 2.78479 -0.00000 0.00005 -0.00001 0.00004 2.78484 D25 0.71692 0.00000 0.00004 0.00002 0.00006 0.71698 D26 0.01162 0.00000 -0.00002 0.00004 0.00002 0.01164 D27 -3.08416 0.00000 0.00004 0.00001 0.00005 -3.08411 D28 -0.01125 -0.00000 0.00003 -0.00003 -0.00001 -0.01126 D29 3.14142 -0.00000 0.00002 -0.00002 -0.00001 3.14142 D30 1.13860 0.00000 -0.00001 0.00004 0.00003 1.13863 D31 -0.98453 0.00000 0.00000 0.00004 0.00005 -0.98448 D32 -3.04612 0.00000 0.00006 0.00001 0.00007 -3.04605 D33 -3.04179 -0.00000 -0.00000 0.00004 0.00004 -3.04175 D34 1.11827 0.00000 0.00001 0.00004 0.00005 1.11833 D35 -0.94332 0.00000 0.00007 0.00001 0.00008 -0.94324 D36 -0.95813 -0.00000 -0.00001 0.00003 0.00002 -0.95811 D37 -3.08126 0.00000 0.00000 0.00004 0.00004 -3.08122 D38 1.14033 -0.00000 0.00006 -0.00000 0.00006 1.14039 D39 -0.02816 0.00000 0.00006 0.00004 0.00010 -0.02806 D40 -3.13087 -0.00000 0.00010 -0.00001 0.00009 -3.13078 D41 2.01916 0.00000 0.00004 0.00006 0.00010 2.01926 D42 -1.08355 0.00000 0.00008 0.00000 0.00009 -1.08346 D43 -2.16265 0.00000 0.00007 0.00006 0.00013 -2.16252 D44 1.01783 -0.00000 0.00011 0.00001 0.00012 1.01794 D45 0.09009 0.00000 -0.00004 0.00016 0.00012 0.09022 D46 -3.04676 0.00000 0.00002 0.00014 0.00016 -3.04661 D47 -1.93503 0.00000 -0.00008 0.00017 0.00009 -1.93494 D48 1.21129 0.00000 -0.00003 0.00015 0.00013 1.21142 D49 2.23030 -0.00000 -0.00007 0.00014 0.00007 2.23037 D50 -0.90656 -0.00000 -0.00001 0.00012 0.00011 -0.90646 D51 -3.12102 -0.00000 0.00006 -0.00004 0.00002 -3.12100 D52 -0.03335 0.00000 -0.00001 0.00005 0.00004 -0.03332 D53 -0.01634 0.00000 0.00002 0.00001 0.00003 -0.01631 D54 3.07133 0.00000 -0.00005 0.00010 0.00005 3.07138 D55 0.06181 -0.00000 -0.00004 -0.00005 -0.00009 0.06173 D56 -3.12319 0.00000 -0.00012 0.00010 -0.00002 -3.12322 D57 -3.04194 -0.00000 0.00000 -0.00010 -0.00010 -3.04204 D58 0.05623 0.00000 -0.00008 0.00005 -0.00004 0.05620 D59 3.13929 0.00000 0.00001 0.00002 0.00003 3.13932 D60 -0.04722 -0.00000 0.00003 -0.00005 -0.00002 -0.04724 D61 0.04913 -0.00000 0.00008 -0.00006 0.00002 0.04915 D62 -3.13739 -0.00000 0.00010 -0.00014 -0.00004 -3.13742 D63 -3.11431 -0.00000 -0.00001 -0.00004 -0.00004 -3.11436 D64 0.07606 -0.00000 -0.00001 -0.00002 -0.00003 0.07603 D65 0.07290 0.00000 -0.00003 0.00004 0.00001 0.07291 D66 -3.01991 0.00000 -0.00003 0.00005 0.00002 -3.01988 D67 -0.03311 -0.00000 -0.00003 0.00002 -0.00001 -0.03312 D68 3.05763 -0.00000 -0.00003 0.00000 -0.00002 3.05761 D69 3.06626 0.00000 0.00000 0.00009 0.00009 3.06636 D70 -0.03111 -0.00000 0.00009 -0.00006 0.00003 -0.03109 D71 0.06311 0.00000 0.00020 -0.00008 0.00012 0.06323 D72 -3.13078 0.00000 0.00013 -0.00004 0.00009 -3.13069 D73 -3.08314 0.00000 0.00015 -0.00006 0.00009 -3.08305 D74 0.00616 0.00000 0.00008 -0.00002 0.00006 0.00621 D75 0.00572 0.00000 -0.00002 0.00000 -0.00001 0.00571 D76 3.13566 -0.00000 -0.00001 -0.00001 -0.00001 3.13565 D77 -3.12708 -0.00000 -0.00007 0.00000 -0.00007 -3.12715 D78 0.00286 -0.00000 -0.00006 -0.00001 -0.00007 0.00279 D79 -3.03289 -0.00000 -0.00044 -0.00009 -0.00053 -3.03341 D80 0.10749 -0.00000 -0.00041 -0.00010 -0.00051 0.10698 D81 0.12108 -0.00000 -0.00044 -0.00008 -0.00053 0.12055 D82 -3.02173 -0.00000 -0.00042 -0.00009 -0.00051 -3.02224 D83 -3.14070 -0.00000 0.00003 -0.00001 0.00002 -3.14068 D84 0.00881 -0.00000 0.00000 -0.00001 -0.00001 0.00879 D85 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D86 -3.13158 -0.00000 -0.00002 -0.00001 -0.00003 -3.13161 D87 3.13970 0.00000 -0.00002 0.00001 -0.00001 3.13968 D88 0.00058 0.00000 -0.00002 0.00001 -0.00002 0.00056 D89 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D90 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D91 0.00005 0.00000 -0.00001 0.00000 -0.00000 0.00005 D92 -3.13933 -0.00000 -0.00001 -0.00000 -0.00002 -3.13934 D93 3.13392 0.00000 0.00002 0.00001 0.00003 3.13395 D94 -0.00546 0.00000 0.00001 0.00000 0.00002 -0.00545 D95 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D96 3.14078 -0.00000 -0.00001 0.00000 -0.00001 3.14077 D97 3.13811 0.00000 0.00001 0.00000 0.00001 3.13812 D98 -0.00302 0.00000 0.00000 0.00000 0.00001 -0.00302 D99 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 D100 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D101 3.14144 0.00000 0.00001 -0.00000 0.00001 3.14145 D102 -0.00044 0.00000 0.00002 0.00000 0.00002 -0.00043 D103 0.00189 -0.00000 -0.00001 -0.00000 -0.00001 0.00188 D104 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D105 -3.13941 -0.00000 -0.00001 -0.00000 -0.00001 -3.13942 D106 -0.00030 -0.00000 -0.00000 -0.00000 -0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-7.594459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6882 -DE/DX = 0.0 ! ! R3 R(2,17) 1.366 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3911 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9653 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4197 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3637 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3218 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3623 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3507 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4499 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3457 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3369 -DE/DX = 0.0 ! ! R15 R(10,31) 1.156 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5608 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0858 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5705 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4851 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3968 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3854 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.393 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3873 -DE/DX = 0.0 ! ! R29 R(18,35) 1.087 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3654 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3792 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0833 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4096 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0793 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4748 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4038 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3871 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0823 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4022 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0823 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4033 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8745 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.1689 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8732 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6969 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3483 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2488 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3998 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7417 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7804 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4308 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7876 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.301 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7826 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9164 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8039 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6404 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8534 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4159 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.6875 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3978 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7852 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1325 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6135 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.7327 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2621 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.4096 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1636 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.4838 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.3171 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7888 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.8691 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.2725 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.8498 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4757 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.6251 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.4819 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7297 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7259 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7723 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0672 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.0291 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.858 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3922 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7224 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.885 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2324 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8143 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.895 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.0225 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1503 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8253 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.1249 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.7232 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1485 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4318 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5478 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0203 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7172 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8405 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4408 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7852 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2059 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0088 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9669 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.971 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0621 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8152 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.956 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2288 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6949 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.366 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9389 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9861 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9938 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4008 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8511 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0437 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5838 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.6466 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.2629 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.0238 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1489 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7349 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1603 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.9599 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0313 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.4453 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0743 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6678 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1276 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.9871 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.4793 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6354 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.8995 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.1586 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.6389 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.385 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.5569 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.0766 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6659 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7095 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6447 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9904 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2368 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4094 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.53 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.2815 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0723 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.0483 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.897 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5432 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.3362 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.6136 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3859 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.6895 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0828 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9105 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3172 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.162 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.5667 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.8693 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.4019 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.7865 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.9423 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.8211 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.9109 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9361 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9741 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.5416 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9458 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.2906 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.222 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8681 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7056 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8147 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7591 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.437 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.3581 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.177 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0279 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.8969 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1895 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.6839 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7827 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6161 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3803 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.651 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3527 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3279 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6602 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1686 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1636 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.7716 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.1589 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.9373 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.1322 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9489 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5046 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1203 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4262 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8913 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.033 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1766 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9651 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0031 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8701 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5603 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.313 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.073 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9532 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8005 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1733 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0174 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9992 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9912 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0255 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1085 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.966 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8748 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104961 5.339183 7.710511 2 9 0 -0.418022 7.452104 1.450815 3 9 0 2.939432 10.179216 4.786696 4 8 0 2.688974 5.919499 5.020753 5 1 0 1.754445 5.722016 4.881349 6 7 0 5.308393 6.043684 1.668742 7 7 0 4.958735 8.112020 2.512831 8 7 0 4.779744 7.166565 3.477125 9 7 0 1.869462 7.725301 8.746450 10 7 0 -0.031098 9.142200 15.986426 11 6 0 5.271882 7.389731 1.452785 12 6 0 4.992370 5.942018 2.948179 13 6 0 4.404654 7.532645 4.829029 14 6 0 2.884324 7.322677 5.112862 15 6 0 1.987936 8.113018 4.093866 16 6 0 1.150136 7.421359 3.209586 17 6 0 0.390099 8.146036 2.305934 18 6 0 0.383347 9.538693 2.277046 19 6 0 1.236154 10.222275 3.131457 20 6 0 2.017477 9.505768 3.991936 21 6 0 2.537455 7.835822 6.462593 22 6 0 2.170055 7.119980 7.582727 23 6 0 1.685164 5.504525 9.337262 24 6 0 1.606768 6.856589 9.728124 25 6 0 1.256280 7.330654 11.079995 26 6 0 1.104101 6.438017 12.151835 27 6 0 0.773137 6.900050 13.417178 28 6 0 0.587878 8.273473 13.630821 29 6 0 0.739059 9.175118 12.566206 30 6 0 1.071059 8.703736 11.305714 31 6 0 0.245658 8.753998 14.933343 32 1 0 5.486423 7.844825 0.497834 33 1 0 4.908341 5.033310 3.522113 34 1 0 1.105210 6.341757 3.166884 35 1 0 -0.320666 10.044312 1.621002 36 1 0 2.569069 8.910175 6.598256 37 1 0 1.505227 4.629094 9.942378 38 1 0 1.249089 5.374444 12.013039 39 1 0 0.659872 6.204337 14.238531 40 1 0 0.596010 10.235366 12.731341 41 1 0 1.187548 9.396889 10.483564 42 1 0 4.677147 8.573438 4.975713 43 1 0 4.961712 6.910083 5.530167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072034 0.000000 3 F 5.715851 5.462394 0.000000 4 O 2.812940 4.974611 4.273488 0.000000 5 H 2.876383 4.413772 4.613002 0.965287 0.000000 6 N 6.874683 5.901099 5.695283 4.255908 4.801548 7 N 6.545879 5.520225 3.677139 4.030960 4.646448 8 N 5.330604 5.586075 3.765341 2.882582 3.634695 9 N 2.611932 7.650720 4.779768 4.220585 4.354927 10 N 9.355024 14.638652 11.633289 11.748642 11.756214 11 C 7.307069 5.690246 4.933205 4.643639 5.187358 12 C 5.601816 5.813330 5.054557 3.098661 3.777527 13 C 4.289848 5.888720 3.025394 2.362743 3.210097 14 C 3.359975 4.932832 2.875629 1.419702 1.972902 15 C 4.559383 3.634716 2.377926 2.482358 2.528150 16 C 5.050294 2.356553 3.646181 2.811393 2.459217 17 C 6.326818 1.365953 4.097207 4.196729 3.790789 18 C 7.079716 2.383003 3.638982 5.093370 4.819682 19 C 6.750344 3.637953 2.375464 4.918741 4.856242 20 C 5.585327 4.075106 1.391107 3.790870 3.895770 21 C 2.824457 5.830952 2.908902 2.402948 2.753474 22 C 1.786562 6.663993 4.215289 2.876481 3.069931 23 C 1.688161 8.391216 6.643311 4.451077 4.461756 24 C 2.573224 8.542146 6.101931 4.920229 4.979989 25 C 4.004952 9.774413 7.110057 6.384230 6.423324 26 C 4.683430 10.856199 8.462285 7.323456 7.334546 27 C 6.064332 12.038167 9.483195 8.667865 8.672434 28 C 6.779504 12.249042 9.347738 9.170009 9.188257 29 C 6.337024 11.307499 8.146817 8.446010 8.485986 30 C 5.031368 10.045048 6.940133 7.061895 7.115486 31 C 8.202882 13.561488 10.594437 10.595453 10.607164 32 H 8.350762 5.993737 5.507348 5.655917 6.135893 33 H 5.049275 6.205722 5.652975 2.820788 3.502699 34 H 4.759117 2.549118 4.551292 2.474558 1.935193 35 H 8.068706 2.599613 4.546213 6.134356 5.798120 36 H 3.768885 6.127384 2.242628 3.383347 3.711569 37 H 2.417672 9.152864 7.709854 5.223868 5.183686 38 H 4.386971 10.892956 8.840991 7.159778 7.158016 39 H 6.741797 12.893582 10.503963 9.442766 9.433323 40 H 7.173442 11.662979 8.283246 9.080769 9.128782 41 H 4.999645 9.378198 6.011276 6.647468 6.723904 42 H 4.955367 6.296272 2.373585 3.316362 4.084324 43 H 3.922072 6.773215 3.915303 2.531027 3.481240 6 7 8 9 10 6 N 0.000000 7 N 2.261142 0.000000 8 N 2.193304 1.362272 0.000000 9 N 8.046616 6.967867 6.045470 0.000000 10 N 15.591891 14.404773 13.547323 7.618201 0.000000 11 C 1.363750 1.320401 2.095221 8.055223 15.569826 12 C 1.321805 2.213497 1.350743 6.822946 14.334304 13 C 3.608485 2.451011 1.449949 4.670171 12.114210 14 C 4.401579 3.418539 2.508510 3.794076 11.403717 15 C 4.603130 3.365311 3.011700 4.670214 12.106557 16 C 4.643630 3.932926 3.648363 5.591661 12.946206 17 C 5.386605 4.573445 4.647584 6.621615 13.723179 18 C 6.069696 4.798455 5.137654 6.881142 13.721373 19 C 6.015256 4.323597 4.691895 6.177710 12.962358 20 C 5.311628 3.575092 3.656093 5.079111 12.173604 21 C 5.819869 4.641068 3.793256 2.382106 9.950250 22 C 6.781062 5.870667 4.865040 1.345742 8.919451 23 C 8.498511 8.005508 6.832277 2.305401 7.771076 24 C 8.905981 8.054332 7.017041 1.336920 6.860974 25 C 10.327033 9.365629 8.381250 2.444825 5.386289 26 C 11.301629 10.515269 9.449430 3.720151 4.827564 27 C 12.622507 11.742781 10.720476 4.868128 3.503579 28 C 13.051688 11.947392 11.040586 5.079373 2.585864 29 C 12.224542 10.954734 10.147552 4.239141 3.506014 30 C 10.858274 9.632183 8.797957 2.853877 4.828671 31 C 14.454298 13.300164 12.422673 6.478626 1.155976 32 H 2.155650 2.100014 3.136177 9.007572 16.493111 33 H 2.148460 3.240316 2.137601 6.616291 14.022844 34 H 4.472139 4.290836 3.778724 5.799123 13.170966 35 H 6.906056 5.692203 6.143354 7.806823 14.396634 36 H 6.326198 4.799818 4.203417 2.551101 9.744355 37 H 9.215106 8.902565 7.678588 3.339073 7.697983 38 H 11.132399 10.559818 9.409519 4.072100 5.623404 39 H 13.402767 12.633746 11.563178 5.825753 3.487637 40 H 12.734122 11.311937 10.609509 4.878674 3.490538 41 H 10.292057 8.910967 8.183423 2.505350 5.641937 42 H 4.211198 2.521505 2.058053 4.777121 11.988615 43 H 3.972586 3.247919 2.076987 4.535534 11.800164 11 12 13 14 15 11 C 0.000000 12 C 2.100048 0.000000 13 C 3.488772 2.532409 0.000000 14 C 4.370480 3.322037 1.560785 0.000000 15 C 4.275833 3.879750 2.591876 1.570511 0.000000 16 C 4.480641 4.125475 3.636876 2.576743 1.400805 17 C 5.013149 5.143061 4.781099 3.844207 2.398098 18 C 5.403260 5.884691 5.167955 4.382633 2.812133 19 C 5.208488 5.697662 4.489460 3.879446 2.437288 20 C 4.638540 4.758122 3.208201 2.602650 1.396787 21 C 5.724881 4.686599 2.499376 1.485063 2.447382 22 C 6.875339 5.552665 3.570235 2.579050 3.632003 23 C 8.864735 7.207592 5.642079 4.752811 5.864223 24 C 9.066341 7.633243 5.682108 4.811448 5.785220 25 C 10.431285 9.056109 7.001974 6.185246 7.067773 26 C 11.521537 10.003596 8.106500 7.314298 8.277539 27 C 12.791607 11.327828 9.345823 8.578892 9.480041 28 C 13.077670 11.787878 9.622274 8.873179 9.640510 29 C 12.134340 11.002274 8.717696 7.974085 8.629502 30 C 10.791373 9.635982 7.377789 6.598990 7.293858 31 C 14.451629 13.194038 10.994822 10.269035 10.997302 32 H 1.079384 3.141489 4.475146 5.323725 5.024220 33 H 3.157055 1.078059 2.865031 3.445044 4.282554 34 H 4.625747 3.913775 3.881657 2.813233 2.185376 35 H 6.192874 6.842409 6.239275 5.465560 3.895458 36 H 6.007730 5.292013 2.897779 2.196801 2.691681 37 H 9.689271 7.924818 6.556189 5.699256 6.824649 38 H 11.478815 9.823745 8.137900 7.354049 8.411836 39 H 13.643720 12.095925 10.214036 9.459213 10.407740 40 H 12.536636 11.552968 9.179161 8.471207 9.002655 41 H 10.112637 9.121120 6.767492 6.002154 6.566368 42 H 3.763760 3.336859 1.085827 2.190304 2.867315 43 H 4.117197 2.757671 1.090638 2.158684 3.514734 16 17 18 19 20 16 C 0.000000 17 C 1.385424 0.000000 18 C 2.437356 1.392974 0.000000 19 C 2.803326 2.389156 1.387293 0.000000 20 C 2.389375 2.709213 2.369032 1.365384 0.000000 21 C 3.560687 4.688837 5.005873 4.299420 3.027085 22 C 4.500603 5.662648 6.098587 5.505471 4.313820 23 C 6.442742 7.621965 8.235041 7.808380 6.685274 24 C 6.558873 7.630981 8.013053 7.414932 6.331721 25 C 7.871647 8.854336 9.117531 8.458199 7.453262 26 C 8.996271 10.018428 10.375217 9.782906 8.765232 27 C 10.227846 11.187447 11.454996 10.818855 9.857654 28 C 10.471121 11.327331 11.425884 10.698352 9.821935 29 C 9.528431 10.317654 10.301725 9.505689 8.675355 30 C 8.197441 9.042720 9.093237 8.315750 7.418241 31 C 11.833870 12.642861 12.681347 11.934045 11.109405 32 H 5.131892 5.415946 5.663584 5.536518 5.196256 33 H 4.463693 5.619846 6.505709 6.368904 5.346093 34 H 1.081380 2.123215 3.396072 3.882889 3.394688 35 H 3.400991 2.139573 1.087050 2.176426 3.373169 36 H 3.963967 4.873998 4.883163 3.939158 2.729814 37 H 7.297487 8.481018 9.171701 8.817296 7.710519 38 H 9.038829 10.131509 10.624502 10.118504 9.055183 39 H 11.106715 12.092554 12.420609 11.825524 10.850587 40 H 9.944320 10.634699 10.479640 9.621212 8.884260 41 H 7.537564 8.311089 8.247048 7.398453 6.545370 42 H 4.109295 5.068449 5.162485 4.237969 2.985114 43 H 4.491616 5.729128 6.201114 5.532107 4.215715 21 22 23 24 25 21 C 0.000000 22 C 1.379171 0.000000 23 C 3.798035 2.433764 0.000000 24 C 3.533945 2.233696 1.409609 0.000000 25 C 4.818402 3.620808 2.560431 1.474833 0.000000 26 C 6.031238 4.741105 3.021732 2.510428 1.403139 27 C 7.235658 6.003380 4.407380 3.782321 2.425134 28 C 7.441497 6.357143 5.225491 4.275130 2.800425 29 C 6.502463 5.577312 4.979403 3.766060 2.424539 30 C 5.134142 4.192459 3.806164 2.487514 1.403784 31 C 8.823206 7.772057 6.629281 5.705005 4.230313 32 H 6.653935 7.856170 9.902629 10.061143 11.407919 33 H 4.703361 5.323626 6.665349 7.262184 8.702696 34 H 3.891690 4.608600 6.253868 6.600491 7.976093 35 H 6.040471 7.092079 9.174622 8.921996 9.966105 36 H 1.083346 2.081633 4.458912 3.865142 4.929938 37 H 4.843294 3.494919 1.079315 2.240078 2.941866 38 H 6.206909 4.850024 2.714197 2.746911 2.167344 39 H 8.164084 6.886130 5.056026 4.654655 3.405972 40 H 6.987432 6.220247 5.923418 4.632178 3.405914 41 H 4.519666 3.816345 4.088047 2.683199 2.151692 42 H 2.707984 3.898022 6.115006 5.912717 7.106976 43 H 2.757433 3.471370 5.215873 5.374138 6.686382 26 27 28 29 30 26 C 0.000000 27 C 1.387122 0.000000 28 C 2.413044 1.402231 0.000000 29 C 2.792254 2.429249 1.403291 0.000000 30 C 2.418780 2.792906 2.413444 1.386097 0.000000 31 C 3.719876 2.452368 1.429888 2.454409 3.720686 32 H 12.529948 13.784670 14.023367 13.036593 11.706556 33 H 9.535069 10.885631 11.460848 10.785783 9.422378 34 H 8.985466 10.270856 10.653316 9.823912 8.474707 35 H 11.222021 12.256939 12.173622 11.030685 9.875611 36 H 6.252994 7.332372 7.333995 6.247845 4.944372 37 H 2.883541 4.215144 5.265704 5.304510 4.318553 38 H 1.082346 2.127349 3.385083 3.874435 3.408253 39 H 2.146217 1.082343 2.157734 3.410056 3.875240 40 H 3.874769 3.409703 2.158276 1.082524 2.145687 41 H 3.397795 3.874536 3.395128 2.141897 1.081647 42 H 8.295988 9.449861 9.577213 8.572406 7.286273 43 H 7.677923 8.930242 9.306442 8.512757 7.191058 31 32 33 34 35 31 C 0.000000 32 H 15.384282 0.000000 33 H 12.876346 4.169539 0.000000 34 H 12.041897 5.345846 4.037577 0.000000 35 H 13.386712 6.310430 7.487782 4.258144 0.000000 36 H 8.654265 6.845515 5.474024 4.529235 5.865994 37 H 6.596293 10.741985 7.277663 7.000038 10.094740 38 H 4.577819 12.516298 9.252153 8.900047 11.500705 39 H 2.674903 14.655837 11.587166 11.081452 13.225313 40 H 2.676941 13.389903 11.422236 10.339163 11.149727 41 H 4.593582 10.981987 9.019253 7.929339 9.013261 42 H 10.900692 4.608384 3.833916 4.583775 6.196425 43 H 10.679930 5.145234 2.749074 4.558586 7.280692 36 37 38 39 40 36 H 0.000000 37 H 5.535573 0.000000 38 H 6.600274 2.215579 0.000000 39 H 8.327088 4.653273 2.447185 0.000000 40 H 6.577524 6.327344 4.956917 4.304055 0.000000 41 H 4.152242 4.808916 4.303852 4.956874 2.470923 42 H 2.681423 7.091311 8.456306 10.370677 8.920059 43 H 3.296350 6.051265 7.626886 9.738558 9.053936 41 42 43 41 H 0.000000 42 H 6.572047 0.000000 43 H 6.705570 1.776273 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): 0.3066195 0.0580373 0.0548540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93931 -24.69510 -24.68599 -19.17331 -14.41668 Alpha occ. eigenvalues -- -14.36517 -14.35197 -14.33511 -14.32034 -10.30038 Alpha occ. eigenvalues -- -10.28705 -10.26940 -10.26710 -10.26606 -10.25851 Alpha occ. eigenvalues -- -10.25425 -10.25101 -10.24763 -10.24236 -10.23443 Alpha occ. eigenvalues -- -10.23118 -10.23011 -10.22240 -10.21806 -10.21694 Alpha occ. eigenvalues -- -10.21506 -10.20998 -10.19801 -10.18756 -10.16290 Alpha occ. eigenvalues -- -8.02444 -5.98673 -5.98303 -5.98151 -1.23065 Alpha occ. eigenvalues -- -1.21739 -1.09780 -1.08405 -1.01945 -0.93701 Alpha occ. eigenvalues -- -0.92416 -0.90416 -0.88309 -0.86411 -0.85750 Alpha occ. eigenvalues -- -0.85290 -0.82290 -0.79047 -0.78938 -0.76193 Alpha occ. eigenvalues -- -0.75230 -0.73606 -0.68827 -0.67902 -0.65040 Alpha occ. eigenvalues -- -0.64673 -0.63236 -0.62309 -0.62011 -0.60931 Alpha occ. eigenvalues -- -0.59741 -0.58506 -0.56760 -0.56194 -0.54669 Alpha occ. eigenvalues -- -0.53897 -0.53064 -0.52021 -0.51242 -0.50762 Alpha occ. eigenvalues -- -0.49722 -0.48527 -0.47841 -0.47609 -0.47157 Alpha occ. eigenvalues -- -0.46988 -0.46062 -0.45810 -0.45093 -0.44797 Alpha occ. eigenvalues -- -0.44292 -0.43876 -0.43499 -0.42889 -0.42673 Alpha occ. eigenvalues -- -0.42359 -0.40648 -0.40070 -0.39416 -0.39061 Alpha occ. eigenvalues -- -0.38894 -0.38179 -0.37640 -0.36355 -0.35943 Alpha occ. eigenvalues -- -0.34844 -0.34189 -0.34004 -0.33242 -0.32775 Alpha occ. eigenvalues -- -0.30839 -0.29874 -0.29512 -0.28546 -0.27582 Alpha occ. eigenvalues -- -0.26861 -0.25014 -0.20448 Alpha virt. eigenvalues -- -0.17361 -0.09511 -0.05009 -0.03821 -0.02428 Alpha virt. eigenvalues -- -0.02280 -0.01909 -0.01570 -0.00854 -0.00613 Alpha virt. eigenvalues -- 0.00171 0.00233 0.00743 0.00881 0.01120 Alpha virt. eigenvalues -- 0.01256 0.01959 0.02156 0.02457 0.02821 Alpha virt. eigenvalues -- 0.02977 0.03299 0.03607 0.03918 0.04348 Alpha virt. eigenvalues -- 0.04570 0.04939 0.05227 0.05714 0.05916 Alpha virt. eigenvalues -- 0.06175 0.06524 0.06547 0.06796 0.07251 Alpha virt. eigenvalues -- 0.07464 0.07721 0.08099 0.08298 0.08441 Alpha virt. eigenvalues -- 0.08727 0.09169 0.09588 0.09651 0.10031 Alpha virt. eigenvalues -- 0.10234 0.10376 0.10579 0.10686 0.11114 Alpha virt. eigenvalues -- 0.11291 0.11776 0.11992 0.12137 0.12267 Alpha virt. eigenvalues -- 0.12494 0.12602 0.12660 0.12900 0.13012 Alpha virt. eigenvalues -- 0.13144 0.13360 0.13474 0.13759 0.13885 Alpha virt. eigenvalues -- 0.14090 0.14111 0.14492 0.14738 0.14894 Alpha virt. eigenvalues -- 0.15223 0.15429 0.15562 0.15882 0.16020 Alpha virt. eigenvalues -- 0.16352 0.16517 0.16825 0.17238 0.17529 Alpha virt. eigenvalues -- 0.17688 0.18116 0.18251 0.18461 0.18541 Alpha virt. eigenvalues -- 0.18731 0.18917 0.19068 0.19500 0.19627 Alpha virt. eigenvalues -- 0.20041 0.20190 0.20381 0.20498 0.20922 Alpha virt. eigenvalues -- 0.21028 0.21521 0.21887 0.22100 0.22384 Alpha virt. eigenvalues -- 0.22620 0.22687 0.22868 0.23186 0.23300 Alpha virt. eigenvalues -- 0.23520 0.23955 0.24103 0.24140 0.24437 Alpha virt. eigenvalues -- 0.24842 0.24991 0.25127 0.25554 0.25695 Alpha virt. eigenvalues -- 0.25894 0.26074 0.26353 0.26467 0.26655 Alpha virt. eigenvalues -- 0.26983 0.27187 0.27397 0.27815 0.28161 Alpha virt. eigenvalues -- 0.28396 0.28602 0.28802 0.28986 0.29201 Alpha virt. eigenvalues -- 0.29821 0.29890 0.30140 0.30301 0.30515 Alpha virt. eigenvalues -- 0.30817 0.30995 0.31151 0.31417 0.31974 Alpha virt. eigenvalues -- 0.32293 0.32609 0.32919 0.33138 0.33657 Alpha virt. eigenvalues -- 0.34013 0.34360 0.34622 0.34992 0.35067 Alpha virt. eigenvalues -- 0.35414 0.35780 0.36161 0.36599 0.36770 Alpha virt. eigenvalues -- 0.36937 0.37293 0.37870 0.38215 0.38637 Alpha virt. eigenvalues -- 0.38889 0.39517 0.39902 0.40416 0.41002 Alpha virt. eigenvalues -- 0.41406 0.41561 0.41995 0.42562 0.43083 Alpha virt. eigenvalues -- 0.43417 0.43617 0.44120 0.44291 0.45303 Alpha virt. eigenvalues -- 0.45584 0.45732 0.46727 0.47171 0.47856 Alpha virt. eigenvalues -- 0.48448 0.49081 0.49712 0.50324 0.50692 Alpha virt. eigenvalues -- 0.52012 0.52186 0.52769 0.53209 0.54000 Alpha virt. eigenvalues -- 0.54253 0.54988 0.55837 0.56256 0.56868 Alpha virt. eigenvalues -- 0.57057 0.57348 0.58695 0.59017 0.59361 Alpha virt. eigenvalues -- 0.59684 0.60098 0.60151 0.60580 0.61145 Alpha virt. eigenvalues -- 0.61491 0.62042 0.62194 0.62569 0.62760 Alpha virt. eigenvalues -- 0.63043 0.63583 0.63912 0.64175 0.64487 Alpha virt. eigenvalues -- 0.64975 0.65837 0.66176 0.66601 0.67292 Alpha virt. eigenvalues -- 0.67361 0.67902 0.68406 0.68644 0.69204 Alpha virt. eigenvalues -- 0.69468 0.70048 0.70588 0.70807 0.71145 Alpha virt. eigenvalues -- 0.71521 0.71809 0.72238 0.73034 0.73935 Alpha virt. eigenvalues -- 0.74197 0.74639 0.75101 0.75285 0.76285 Alpha virt. eigenvalues -- 0.76853 0.77042 0.77601 0.77810 0.78692 Alpha virt. eigenvalues -- 0.79169 0.79714 0.80111 0.80541 0.81213 Alpha virt. eigenvalues -- 0.81518 0.82499 0.82746 0.83738 0.84229 Alpha virt. eigenvalues -- 0.84583 0.85716 0.86672 0.86890 0.87410 Alpha virt. eigenvalues -- 0.88098 0.88249 0.88440 0.88905 0.89300 Alpha virt. eigenvalues -- 0.89861 0.90021 0.90509 0.90790 0.91375 Alpha virt. eigenvalues -- 0.91883 0.92782 0.93049 0.93559 0.94345 Alpha virt. eigenvalues -- 0.94777 0.95202 0.95319 0.95829 0.96369 Alpha virt. eigenvalues -- 0.96707 0.97199 0.97760 0.98152 0.98419 Alpha virt. eigenvalues -- 0.99580 1.00007 1.00530 1.00580 1.01743 Alpha virt. eigenvalues -- 1.01955 1.02663 1.02918 1.04040 1.04318 Alpha virt. eigenvalues -- 1.04772 1.04976 1.06016 1.06252 1.06691 Alpha virt. eigenvalues -- 1.07316 1.07857 1.08705 1.08838 1.10908 Alpha virt. eigenvalues -- 1.11306 1.11882 1.12997 1.13261 1.14227 Alpha virt. eigenvalues -- 1.14547 1.14922 1.16538 1.18650 1.19069 Alpha virt. eigenvalues -- 1.19378 1.20910 1.22722 1.23031 1.23894 Alpha virt. eigenvalues -- 1.25918 1.26582 1.26915 1.27417 1.28639 Alpha virt. eigenvalues -- 1.29164 1.31042 1.31124 1.31890 1.32426 Alpha virt. eigenvalues -- 1.34017 1.35269 1.36640 1.37591 1.38570 Alpha virt. eigenvalues -- 1.39478 1.40292 1.41342 1.43904 1.45179 Alpha virt. eigenvalues -- 1.45272 1.45923 1.46698 1.47012 1.47524 Alpha virt. eigenvalues -- 1.48297 1.48635 1.48933 1.50009 1.50927 Alpha virt. eigenvalues -- 1.51238 1.52402 1.52610 1.53720 1.54170 Alpha virt. eigenvalues -- 1.54564 1.55466 1.56496 1.57710 1.58887 Alpha virt. eigenvalues -- 1.59181 1.59396 1.60310 1.60604 1.61583 Alpha virt. eigenvalues -- 1.62189 1.63328 1.63597 1.63828 1.64609 Alpha virt. eigenvalues -- 1.65650 1.66430 1.66898 1.67620 1.68288 Alpha virt. eigenvalues -- 1.68890 1.69208 1.70315 1.70771 1.71795 Alpha virt. eigenvalues -- 1.72779 1.73196 1.73412 1.73969 1.74266 Alpha virt. eigenvalues -- 1.74565 1.75060 1.75628 1.76673 1.78299 Alpha virt. eigenvalues -- 1.79226 1.79852 1.80321 1.82151 1.82893 Alpha virt. eigenvalues -- 1.83013 1.83836 1.85579 1.85967 1.87534 Alpha virt. eigenvalues -- 1.88000 1.89619 1.89752 1.91806 1.92359 Alpha virt. eigenvalues -- 1.92620 1.93416 1.93685 1.94132 1.94930 Alpha virt. eigenvalues -- 1.95386 1.95738 1.96815 1.97537 1.97793 Alpha virt. eigenvalues -- 1.98754 1.99300 2.01147 2.02139 2.03181 Alpha virt. eigenvalues -- 2.03953 2.04080 2.06165 2.06482 2.07080 Alpha virt. eigenvalues -- 2.07277 2.07542 2.08111 2.08769 2.09469 Alpha virt. eigenvalues -- 2.09978 2.10991 2.11602 2.13077 2.14356 Alpha virt. eigenvalues -- 2.14941 2.18602 2.19785 2.21768 2.22244 Alpha virt. eigenvalues -- 2.23389 2.24749 2.25718 2.28077 2.28931 Alpha virt. eigenvalues -- 2.29647 2.29904 2.30762 2.31672 2.32099 Alpha virt. eigenvalues -- 2.33802 2.34669 2.37448 2.38762 2.38966 Alpha virt. eigenvalues -- 2.41275 2.41715 2.42184 2.43046 2.43952 Alpha virt. eigenvalues -- 2.45112 2.45887 2.47798 2.50293 2.52015 Alpha virt. eigenvalues -- 2.56508 2.58053 2.59013 2.59123 2.59421 Alpha virt. eigenvalues -- 2.60375 2.60850 2.61463 2.62546 2.63072 Alpha virt. eigenvalues -- 2.64489 2.66001 2.66247 2.66762 2.67014 Alpha virt. eigenvalues -- 2.68126 2.69016 2.69152 2.70738 2.71097 Alpha virt. eigenvalues -- 2.71314 2.72376 2.73501 2.73590 2.75891 Alpha virt. eigenvalues -- 2.76359 2.76512 2.77836 2.78124 2.78657 Alpha virt. eigenvalues -- 2.79136 2.79562 2.80734 2.82517 2.82771 Alpha virt. eigenvalues -- 2.83680 2.84802 2.85219 2.86556 2.87246 Alpha virt. eigenvalues -- 2.88348 2.88429 2.89675 2.90804 2.91777 Alpha virt. eigenvalues -- 2.92098 2.92961 2.95099 2.96393 2.96548 Alpha virt. eigenvalues -- 2.96962 2.98717 2.99525 3.01377 3.01896 Alpha virt. eigenvalues -- 3.04226 3.06087 3.06226 3.07023 3.07625 Alpha virt. eigenvalues -- 3.09579 3.10435 3.11321 3.11569 3.12612 Alpha virt. eigenvalues -- 3.13338 3.14575 3.17843 3.18931 3.19119 Alpha virt. eigenvalues -- 3.19540 3.20421 3.23896 3.25600 3.26389 Alpha virt. eigenvalues -- 3.30782 3.33350 3.35508 3.38286 3.41720 Alpha virt. eigenvalues -- 3.42381 3.45333 3.46687 3.50432 3.51552 Alpha virt. eigenvalues -- 3.53974 3.56358 3.56985 3.60433 3.63643 Alpha virt. eigenvalues -- 3.66186 3.66676 3.67095 3.71375 3.74621 Alpha virt. eigenvalues -- 3.78436 3.80317 3.81096 3.82803 3.84396 Alpha virt. eigenvalues -- 3.85613 3.86663 3.89192 3.89723 3.91377 Alpha virt. eigenvalues -- 3.93456 3.95065 3.95432 3.96720 3.97022 Alpha virt. eigenvalues -- 3.98650 3.99980 4.01131 4.04033 4.05041 Alpha virt. eigenvalues -- 4.07926 4.10690 4.12235 4.13166 4.14168 Alpha virt. eigenvalues -- 4.17096 4.19020 4.23563 4.28174 4.42285 Alpha virt. eigenvalues -- 4.47048 4.55066 4.60264 4.64030 4.80256 Alpha virt. eigenvalues -- 4.81303 4.82840 4.85302 4.87070 5.07037 Alpha virt. eigenvalues -- 5.11502 5.19673 5.43066 5.44615 5.69502 Alpha virt. eigenvalues -- 6.34304 6.41280 6.45094 6.52386 6.69046 Alpha virt. eigenvalues -- 6.78696 8.01125 17.25059 17.48371 17.51602 Alpha virt. eigenvalues -- 23.50662 23.57292 23.69082 23.75704 23.79457 Alpha virt. eigenvalues -- 23.86409 23.87147 23.90745 23.92267 23.93507 Alpha virt. eigenvalues -- 23.94460 23.94850 23.97833 24.00132 24.05036 Alpha virt. eigenvalues -- 24.05836 24.08186 24.09081 24.14907 24.16978 Alpha virt. eigenvalues -- 24.44298 35.47167 35.53159 35.62241 35.67883 Alpha virt. eigenvalues -- 35.87661 49.95531 66.80046 66.84294 189.18932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.940416 -0.000245 -0.000752 0.088214 -0.090391 -0.001939 2 F -0.000245 9.183271 0.000454 -0.000074 0.002118 0.000186 3 F -0.000752 0.000454 9.118340 -0.002491 -0.002064 -0.000148 4 O 0.088214 -0.000074 -0.002491 7.920035 0.200796 0.003633 5 H -0.090391 0.002118 -0.002064 0.200796 0.563842 -0.000581 6 N -0.001939 0.000186 -0.000148 0.003633 -0.000581 6.661564 7 N 0.008420 0.000287 -0.008158 0.015932 -0.011206 -0.032241 8 N 0.048209 -0.000398 0.001016 0.068908 -0.043851 0.001780 9 N 0.176745 -0.000004 -0.003152 0.001947 -0.003699 -0.000098 10 N 0.000025 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000388 -0.001124 -0.000771 -0.003791 0.000336 0.272504 12 C 0.013756 -0.001235 0.000479 -0.005848 0.005270 0.356873 13 C -0.227060 0.000531 0.038895 -0.447040 0.239028 0.016388 14 C -0.265156 0.015709 -0.171167 0.614576 -0.031393 0.055043 15 C 0.232029 -0.050257 -0.730230 0.060141 -0.048271 -0.037598 16 C -0.083592 -0.248419 -0.002306 0.095420 -0.097765 -0.009664 17 C -0.105830 0.484166 -0.027124 0.040880 -0.040910 0.011426 18 C -0.007850 -0.179841 0.091726 0.001323 0.017771 -0.002510 19 C 0.084066 0.009402 -0.334984 0.075087 -0.047485 0.002152 20 C 0.239811 -0.000579 0.913830 0.054555 -0.048406 -0.006369 21 C -0.573037 0.004556 0.142119 -0.111387 0.007459 0.023001 22 C -1.588525 0.000071 0.097530 -0.457090 0.114575 0.019033 23 C -5.206561 0.000042 0.001163 0.009136 0.014302 -0.000257 24 C 3.614611 -0.000039 -0.007326 -0.090788 0.077299 0.000548 25 C 0.436904 0.000002 -0.000346 -0.000340 0.008429 0.000005 26 C -0.579693 0.000001 0.000034 -0.002968 0.007730 0.000002 27 C -0.302388 0.000000 0.000007 -0.000085 0.000901 -0.000000 28 C -0.034702 -0.000000 -0.000004 0.000013 -0.000081 0.000000 29 C 0.116198 -0.000000 -0.000071 0.000512 -0.001798 -0.000001 30 C 0.739056 -0.000003 0.000089 0.004188 -0.007243 -0.000007 31 C -0.020203 -0.000000 -0.000000 0.000002 -0.000003 -0.000000 32 H 0.000144 -0.000120 -0.000071 -0.000213 0.000268 -0.072100 33 H 0.002004 -0.000078 -0.000110 -0.002888 -0.000484 -0.053964 34 H 0.017127 -0.025628 0.000859 0.012249 -0.043983 0.002690 35 H -0.000012 -0.006012 0.004262 -0.000390 -0.000153 -0.000190 36 H 0.023702 -0.000318 0.015336 0.024489 0.009955 -0.000891 37 H -0.253852 0.000001 -0.000003 -0.000610 -0.002783 0.000002 38 H 0.051988 -0.000000 0.000004 0.000047 0.000463 -0.000000 39 H -0.001688 -0.000000 -0.000000 0.000001 -0.000001 -0.000000 40 H -0.000913 0.000000 0.000002 -0.000000 0.000013 -0.000000 41 H 0.008625 -0.000000 0.000022 0.000063 -0.000146 0.000002 42 H -0.011402 0.000085 -0.025722 0.002225 -0.005011 0.008225 43 H -0.040869 0.000014 0.009007 0.003626 0.004497 -0.000094 7 8 9 10 11 12 1 S 0.008420 0.048209 0.176745 0.000025 -0.000388 0.013756 2 F 0.000287 -0.000398 -0.000004 -0.000000 -0.001124 -0.001235 3 F -0.008158 0.001016 -0.003152 0.000000 -0.000771 0.000479 4 O 0.015932 0.068908 0.001947 -0.000000 -0.003791 -0.005848 5 H -0.011206 -0.043851 -0.003699 0.000000 0.000336 0.005270 6 N -0.032241 0.001780 -0.000098 -0.000000 0.272504 0.356873 7 N 6.997357 0.110487 0.001432 0.000000 0.183603 0.011603 8 N 0.110487 8.062974 0.003147 0.000000 -0.217663 0.284278 9 N 0.001432 0.003147 7.086888 0.000001 0.000212 0.003222 10 N 0.000000 0.000000 0.000001 6.964016 -0.000000 -0.000000 11 C 0.183603 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-0.000004 -0.000331 0.004484 -0.002415 21 C 0.005122 0.004246 -0.000113 0.002384 -0.006070 0.180157 22 C 0.182416 -0.089726 0.008282 0.003310 -0.016141 0.121092 23 C 0.651142 -0.072194 0.016625 0.005381 0.004618 0.002201 24 C -0.264200 0.002857 0.004901 0.002334 0.022505 0.017893 25 C -0.088356 -0.038675 0.070240 0.048947 -0.089990 -0.000608 26 C -0.008012 0.524774 -0.033582 0.029439 -0.020223 0.000299 27 C 0.045050 0.011715 0.256701 0.058380 -0.039142 -0.000264 28 C 0.000568 -0.005003 0.001969 -0.029605 -0.044412 -0.000077 29 C -0.002352 -0.049632 0.083556 0.291965 0.065881 -0.000331 30 C -0.075851 0.011554 0.011769 -0.029514 0.431136 -0.001595 31 C 0.003519 0.037736 -0.129007 -0.089015 0.037901 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000756 33 H -0.000220 0.000018 -0.000000 0.000000 0.000004 0.001887 34 H 0.000702 -0.000071 -0.000000 -0.000004 0.000106 0.007429 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001009 36 H 0.000528 -0.000232 0.000015 0.000961 -0.011487 -0.030932 37 H 0.447993 -0.036275 0.005676 -0.000457 0.002266 0.000089 38 H -0.036275 0.594037 -0.037342 0.003904 -0.007473 -0.000031 39 H 0.005676 -0.037342 0.497054 -0.004056 0.003682 0.000000 40 H -0.000457 0.003904 -0.004056 0.492441 -0.026687 -0.000019 41 H 0.002266 -0.007473 0.003682 -0.026687 0.498484 0.000562 42 H 0.000089 -0.000031 0.000000 -0.000019 0.000562 0.475211 43 H 0.000008 0.000190 -0.000006 0.000041 -0.000737 -0.029158 43 1 S -0.040869 2 F 0.000014 3 F 0.009007 4 O 0.003626 5 H 0.004497 6 N -0.000094 7 N -0.009211 8 N -0.014468 9 N 0.005048 10 N 0.000000 11 C -0.006038 12 C 0.000012 13 C 0.499211 14 C 0.117526 15 C -0.016492 16 C 0.033500 17 C 0.025684 18 C -0.002893 19 C -0.024509 20 C -0.101402 21 C -0.122522 22 C -0.082093 23 C 0.047175 24 C -0.054229 25 C -0.002446 26 C 0.000519 27 C 0.000499 28 C -0.000168 29 C 0.000185 30 C -0.003678 31 C 0.000001 32 H 0.000465 33 H -0.008798 34 H -0.004696 35 H 0.000258 36 H -0.002095 37 H 0.000008 38 H 0.000190 39 H -0.000006 40 H 0.000041 41 H -0.000737 42 H -0.029158 43 H 0.511988 Mulliken charges: 1 1 S -0.445004 2 F -0.186522 3 F -0.118173 4 O -0.171993 5 H 0.252652 6 N -0.216400 7 N -0.122716 8 N 0.117897 9 N 0.278899 10 N -0.220550 11 C -0.111793 12 C 0.034868 13 C -0.659524 14 C 0.801795 15 C 1.375807 16 C -0.122877 17 C -0.566529 18 C 0.006871 19 C -0.323940 20 C -1.104848 21 C -0.468571 22 C 0.182277 23 C 0.759072 24 C -0.908470 25 C 0.872747 26 C -0.599098 27 C -0.746092 28 C 2.144648 29 C -0.508288 30 C -0.252631 31 C -1.781936 32 H 0.199734 33 H 0.200409 34 H 0.193702 35 H 0.226939 36 H 0.308649 37 H 0.401147 38 H 0.092010 39 H 0.243565 40 H 0.239148 41 H 0.188769 42 H 0.247201 43 H 0.267149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.445004 2 F -0.186522 3 F -0.118173 4 O 0.080660 6 N -0.216400 7 N -0.122716 8 N 0.117897 9 N 0.278899 10 N -0.220550 11 C 0.087940 12 C 0.235277 13 C -0.145174 14 C 0.801795 15 C 1.375807 16 C 0.070825 17 C -0.566529 18 C 0.233810 19 C -0.323940 20 C -1.104848 21 C -0.159922 22 C 0.182277 23 C 1.160219 24 C -0.908470 25 C 0.872747 26 C -0.507088 27 C -0.502526 28 C 2.144648 29 C -0.269140 30 C -0.063862 31 C -1.781936 Electronic spatial extent (au): = 102049.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -11.5316 Z= 9.3257 Tot= 14.8402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.1567 YY= -360.1735 ZZ= -152.8643 XY= -10.9873 XZ= 42.8350 YZ= -25.2839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9081 YY= -126.1087 ZZ= 81.2005 XY= -10.9873 XZ= 42.8350 YZ= -25.2839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.5258 YYY= -6325.4794 ZZZ= -4952.1629 XYY= -607.3019 XXY= -1450.9064 XXZ= -1173.8538 XZZ= 104.7611 YZZ= -2161.3854 YYZ= -2084.1789 XYZ= 206.5107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8219.0980 YYYY= -90095.6156 ZZZZ= -110319.3072 XXXY= -8597.1260 XXXZ= -5521.7150 YYYX= -11505.6330 YYYZ= -39775.7856 ZZZX= -661.2869 ZZZY= -50781.6348 XXYY= -12978.3473 XXZZ= -12676.8556 YYZZ= -35401.9322 XXYZ= -9253.5052 YYXZ= -1133.1459 ZZXY= 159.7260 N-N= 2.788434877291D+03 E-N=-9.689015846534D+03 KE= 1.749251049324D+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=chlorobenzene)\\gaussian input\\0,1\S,2.1049612439,5.339 1830125,7.7105105395\F,-0.4180222445,7.4521038333,1.4508151285\F,2.939 4321247,10.1792162124,4.7866962975\O,2.6889740785,5.9194989087,5.02075 28585\H,1.7544447574,5.7220156258,4.8813491927\N,5.3083932356,6.043683 6354,1.6687418184\N,4.9587348973,8.1120201978,2.5128305951\N,4.7797438 496,7.1665651594,3.4771247884\N,1.8694623763,7.7253013775,8.7464499402 \N,-0.0310984901,9.1421999938,15.9864263581\C,5.2718817033,7.389730719 8,1.452785249\C,4.992370021,5.9420183842,2.9481794554\C,4.40465367,7.5 326445501,4.8290288422\C,2.8843238884,7.322676555,5.1128621679\C,1.987 9360064,8.113018452,4.0938658291\C,1.1501356165,7.4213585166,3.2095862 37\C,0.3900988348,8.1460356765,2.30593359\C,0.3833465424,9.5386934743, 2.2770457949\C,1.2361535336,10.2222751959,3.1314572227\C,2.0174766187, 9.5057676882,3.991936326\C,2.5374549117,7.8358222949,6.4625934416\C,2. 1700551836,7.1199796538,7.5827272773\C,1.6851643322,5.5045247325,9.337 262193\C,1.60676775,6.8565886979,9.7281244918\C,1.2562798642,7.3306542 764,11.0799949295\C,1.1041006681,6.4380174132,12.15183474\C,0.77313677 82,6.9000503961,13.4171784399\C,0.5878780698,8.2734726642,13.630821211 9\C,0.739058605,9.1751183658,12.566206023\C,1.0710588578,8.7037364885, 11.305714145\C,0.2456578148,8.7539975354,14.9333426984\H,5.4864233953, 7.844824773,0.497834194\H,4.9083413438,5.033310065,3.5221128855\H,1.10 52103084,6.3417567269,3.1668844637\H,-0.3206655887,10.0443120964,1.621 0020368\H,2.5690694044,8.9101754155,6.5982559232\H,1.5052274447,4.6290 939205,9.9423778361\H,1.2490885272,5.3744442373,12.0130389169\H,0.6598 718191,6.2043373264,14.2385311831\H,0.59600996,10.2353658617,12.731340 7769\H,1.1875480185,9.3968887229,10.4835644104\H,4.6771473467,8.573438 0222,4.9757127811\H,4.9617119213,6.9100831442,5.5301667696\\Version=ES 64L-G16RevA.03\HF=-1755.125674\RMSD=7.144e-09\RMSF=6.348e-06\Dipole=0. 2091234,-4.5368947,3.6690243\Quadrupole=33.3880889,-93.7586969,60.3706 08,-8.1688144,31.8467842,-18.7979799\PG=C01 [X(C21H13F2N5O1S1)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 19 hours 14 minutes 4.6 seconds. Elapsed time: 0 days 4 hours 48 minutes 50.3 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 03:27:35 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-25979.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1049612439,5.3391830125,7.7105105395 F,0,-0.4180222445,7.4521038333,1.4508151285 F,0,2.9394321247,10.1792162124,4.7866962975 O,0,2.6889740785,5.9194989087,5.0207528585 H,0,1.7544447574,5.7220156258,4.8813491927 N,0,5.3083932356,6.0436836354,1.6687418184 N,0,4.9587348973,8.1120201978,2.5128305951 N,0,4.7797438496,7.1665651594,3.4771247884 N,0,1.8694623763,7.7253013775,8.7464499402 N,0,-0.0310984901,9.1421999938,15.9864263581 C,0,5.2718817033,7.3897307198,1.452785249 C,0,4.992370021,5.9420183842,2.9481794554 C,0,4.40465367,7.5326445501,4.8290288422 C,0,2.8843238884,7.322676555,5.1128621679 C,0,1.9879360064,8.113018452,4.0938658291 C,0,1.1501356165,7.4213585166,3.209586237 C,0,0.3900988348,8.1460356765,2.30593359 C,0,0.3833465424,9.5386934743,2.2770457949 C,0,1.2361535336,10.2222751959,3.1314572227 C,0,2.0174766187,9.5057676882,3.991936326 C,0,2.5374549117,7.8358222949,6.4625934416 C,0,2.1700551836,7.1199796538,7.5827272773 C,0,1.6851643322,5.5045247325,9.337262193 C,0,1.60676775,6.8565886979,9.7281244918 C,0,1.2562798642,7.3306542764,11.0799949295 C,0,1.1041006681,6.4380174132,12.15183474 C,0,0.7731367782,6.9000503961,13.4171784399 C,0,0.5878780698,8.2734726642,13.6308212119 C,0,0.739058605,9.1751183658,12.566206023 C,0,1.0710588578,8.7037364885,11.305714145 C,0,0.2456578148,8.7539975354,14.9333426984 H,0,5.4864233953,7.844824773,0.497834194 H,0,4.9083413438,5.033310065,3.5221128855 H,0,1.1052103084,6.3417567269,3.1668844637 H,0,-0.3206655887,10.0443120964,1.6210020368 H,0,2.5690694044,8.9101754155,6.5982559232 H,0,1.5052274447,4.6290939205,9.9423778361 H,0,1.2490885272,5.3744442373,12.0130389169 H,0,0.6598718191,6.2043373264,14.2385311831 H,0,0.59600996,10.2353658617,12.7313407769 H,0,1.1875480185,9.3968887229,10.4835644104 H,0,4.6771473467,8.5734380222,4.9757127811 H,0,4.9617119213,6.9100831442,5.5301667696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6882 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.366 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9653 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4197 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3218 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3623 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3204 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3507 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4499 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3457 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3369 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.156 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5608 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0858 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0906 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5705 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4851 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3968 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3854 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.393 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3873 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.087 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3654 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3792 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0833 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4096 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0793 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4748 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4031 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4038 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3871 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0823 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4022 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0823 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4033 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3861 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0825 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8745 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.1689 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8732 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.6969 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3483 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.2488 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3998 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7417 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7804 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4308 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7876 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.301 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7826 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9164 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.8039 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6404 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8534 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4159 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.6875 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.3978 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7852 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.1325 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.6135 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.7327 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.2621 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.4096 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1636 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.4838 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.3171 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7888 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.8691 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.2725 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.8498 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4757 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.6251 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.4819 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.7297 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7259 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.7723 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0672 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.0291 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.858 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.3922 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7224 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.885 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2324 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.8143 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.895 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.0225 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1503 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8253 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.1249 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.7232 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.1485 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4318 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5478 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0203 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7172 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8405 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4408 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7852 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2059 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0088 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9669 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.971 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0621 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8152 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.956 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2288 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6949 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.366 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.9389 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9861 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9938 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4008 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8511 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0437 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.5838 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -160.6466 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.2629 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.0238 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1489 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7349 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1603 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.9599 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0313 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.4453 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0743 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6678 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1276 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.9871 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.4793 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.6354 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.8995 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.1586 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.6389 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.385 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.5569 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 41.0766 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6659 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7095 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6447 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9904 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.2368 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4094 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.53 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.2815 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.0723 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.0483 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.897 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.5432 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.3362 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.6136 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3859 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 115.6895 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0828 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -123.9105 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3172 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.162 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.5667 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.8693 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.4019 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.7865 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.9423 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.8211 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.9109 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.9361 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.9741 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.5416 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -178.9458 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.2906 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.222 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8681 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.7056 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.8147 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7591 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.437 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.3581 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.177 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0279 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.8969 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.1895 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.6839 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.7827 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6161 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3803 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.651 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.3527 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3279 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6602 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1686 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1636 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.7716 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.1589 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.9373 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.1322 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9489 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.5046 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1203 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4262 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8913 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.033 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1766 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9651 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0031 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8701 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5603 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.313 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.073 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9532 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8005 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1733 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0174 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9992 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9912 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0255 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1085 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.966 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8748 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0173 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 2.104961 5.339183 7.710511 2 9 0 -0.418022 7.452104 1.450815 3 9 0 2.939432 10.179216 4.786696 4 8 0 2.688974 5.919499 5.020753 5 1 0 1.754445 5.722016 4.881349 6 7 0 5.308393 6.043684 1.668742 7 7 0 4.958735 8.112020 2.512831 8 7 0 4.779744 7.166565 3.477125 9 7 0 1.869462 7.725301 8.746450 10 7 0 -0.031098 9.142200 15.986426 11 6 0 5.271882 7.389731 1.452785 12 6 0 4.992370 5.942018 2.948179 13 6 0 4.404654 7.532645 4.829029 14 6 0 2.884324 7.322677 5.112862 15 6 0 1.987936 8.113018 4.093866 16 6 0 1.150136 7.421359 3.209586 17 6 0 0.390099 8.146036 2.305934 18 6 0 0.383347 9.538693 2.277046 19 6 0 1.236154 10.222275 3.131457 20 6 0 2.017477 9.505768 3.991936 21 6 0 2.537455 7.835822 6.462593 22 6 0 2.170055 7.119980 7.582727 23 6 0 1.685164 5.504525 9.337262 24 6 0 1.606768 6.856589 9.728124 25 6 0 1.256280 7.330654 11.079995 26 6 0 1.104101 6.438017 12.151835 27 6 0 0.773137 6.900050 13.417178 28 6 0 0.587878 8.273473 13.630821 29 6 0 0.739059 9.175118 12.566206 30 6 0 1.071059 8.703736 11.305714 31 6 0 0.245658 8.753998 14.933343 32 1 0 5.486423 7.844825 0.497834 33 1 0 4.908341 5.033310 3.522113 34 1 0 1.105210 6.341757 3.166884 35 1 0 -0.320666 10.044312 1.621002 36 1 0 2.569069 8.910175 6.598256 37 1 0 1.505227 4.629094 9.942378 38 1 0 1.249089 5.374444 12.013039 39 1 0 0.659872 6.204337 14.238531 40 1 0 0.596010 10.235366 12.731341 41 1 0 1.187548 9.396889 10.483564 42 1 0 4.677147 8.573438 4.975713 43 1 0 4.961712 6.910083 5.530167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072034 0.000000 3 F 5.715851 5.462394 0.000000 4 O 2.812940 4.974611 4.273488 0.000000 5 H 2.876383 4.413772 4.613002 0.965287 0.000000 6 N 6.874683 5.901099 5.695283 4.255908 4.801548 7 N 6.545879 5.520225 3.677139 4.030960 4.646448 8 N 5.330604 5.586075 3.765341 2.882582 3.634695 9 N 2.611932 7.650720 4.779768 4.220585 4.354927 10 N 9.355024 14.638652 11.633289 11.748642 11.756214 11 C 7.307069 5.690246 4.933205 4.643639 5.187358 12 C 5.601816 5.813330 5.054557 3.098661 3.777527 13 C 4.289848 5.888720 3.025394 2.362743 3.210097 14 C 3.359975 4.932832 2.875629 1.419702 1.972902 15 C 4.559383 3.634716 2.377926 2.482358 2.528150 16 C 5.050294 2.356553 3.646181 2.811393 2.459217 17 C 6.326818 1.365953 4.097207 4.196729 3.790789 18 C 7.079716 2.383003 3.638982 5.093370 4.819682 19 C 6.750344 3.637953 2.375464 4.918741 4.856242 20 C 5.585327 4.075106 1.391107 3.790870 3.895770 21 C 2.824457 5.830952 2.908902 2.402948 2.753474 22 C 1.786562 6.663993 4.215289 2.876481 3.069931 23 C 1.688161 8.391216 6.643311 4.451077 4.461756 24 C 2.573224 8.542146 6.101931 4.920229 4.979989 25 C 4.004952 9.774413 7.110057 6.384230 6.423324 26 C 4.683430 10.856199 8.462285 7.323456 7.334546 27 C 6.064332 12.038167 9.483195 8.667865 8.672434 28 C 6.779504 12.249042 9.347738 9.170009 9.188257 29 C 6.337024 11.307499 8.146817 8.446010 8.485986 30 C 5.031368 10.045048 6.940133 7.061895 7.115486 31 C 8.202882 13.561488 10.594437 10.595453 10.607164 32 H 8.350762 5.993737 5.507348 5.655917 6.135893 33 H 5.049275 6.205722 5.652975 2.820788 3.502699 34 H 4.759117 2.549118 4.551292 2.474558 1.935193 35 H 8.068706 2.599613 4.546213 6.134356 5.798120 36 H 3.768885 6.127384 2.242628 3.383347 3.711569 37 H 2.417672 9.152864 7.709854 5.223868 5.183686 38 H 4.386971 10.892956 8.840991 7.159778 7.158016 39 H 6.741797 12.893582 10.503963 9.442766 9.433323 40 H 7.173442 11.662979 8.283246 9.080769 9.128782 41 H 4.999645 9.378198 6.011276 6.647468 6.723904 42 H 4.955367 6.296272 2.373585 3.316362 4.084324 43 H 3.922072 6.773215 3.915303 2.531027 3.481240 6 7 8 9 10 6 N 0.000000 7 N 2.261142 0.000000 8 N 2.193304 1.362272 0.000000 9 N 8.046616 6.967867 6.045470 0.000000 10 N 15.591891 14.404773 13.547323 7.618201 0.000000 11 C 1.363750 1.320401 2.095221 8.055223 15.569826 12 C 1.321805 2.213497 1.350743 6.822946 14.334304 13 C 3.608485 2.451011 1.449949 4.670171 12.114210 14 C 4.401579 3.418539 2.508510 3.794076 11.403717 15 C 4.603130 3.365311 3.011700 4.670214 12.106557 16 C 4.643630 3.932926 3.648363 5.591661 12.946206 17 C 5.386605 4.573445 4.647584 6.621615 13.723179 18 C 6.069696 4.798455 5.137654 6.881142 13.721373 19 C 6.015256 4.323597 4.691895 6.177710 12.962358 20 C 5.311628 3.575092 3.656093 5.079111 12.173604 21 C 5.819869 4.641068 3.793256 2.382106 9.950250 22 C 6.781062 5.870667 4.865040 1.345742 8.919451 23 C 8.498511 8.005508 6.832277 2.305401 7.771076 24 C 8.905981 8.054332 7.017041 1.336920 6.860974 25 C 10.327033 9.365629 8.381250 2.444825 5.386289 26 C 11.301629 10.515269 9.449430 3.720151 4.827564 27 C 12.622507 11.742781 10.720476 4.868128 3.503579 28 C 13.051688 11.947392 11.040586 5.079373 2.585864 29 C 12.224542 10.954734 10.147552 4.239141 3.506014 30 C 10.858274 9.632183 8.797957 2.853877 4.828671 31 C 14.454298 13.300164 12.422673 6.478626 1.155976 32 H 2.155650 2.100014 3.136177 9.007572 16.493111 33 H 2.148460 3.240316 2.137601 6.616291 14.022844 34 H 4.472139 4.290836 3.778724 5.799123 13.170966 35 H 6.906056 5.692203 6.143354 7.806823 14.396634 36 H 6.326198 4.799818 4.203417 2.551101 9.744355 37 H 9.215106 8.902565 7.678588 3.339073 7.697983 38 H 11.132399 10.559818 9.409519 4.072100 5.623404 39 H 13.402767 12.633746 11.563178 5.825753 3.487637 40 H 12.734122 11.311937 10.609509 4.878674 3.490538 41 H 10.292057 8.910967 8.183423 2.505350 5.641937 42 H 4.211198 2.521505 2.058053 4.777121 11.988615 43 H 3.972586 3.247919 2.076987 4.535534 11.800164 11 12 13 14 15 11 C 0.000000 12 C 2.100048 0.000000 13 C 3.488772 2.532409 0.000000 14 C 4.370480 3.322037 1.560785 0.000000 15 C 4.275833 3.879750 2.591876 1.570511 0.000000 16 C 4.480641 4.125475 3.636876 2.576743 1.400805 17 C 5.013149 5.143061 4.781099 3.844207 2.398098 18 C 5.403260 5.884691 5.167955 4.382633 2.812133 19 C 5.208488 5.697662 4.489460 3.879446 2.437288 20 C 4.638540 4.758122 3.208201 2.602650 1.396787 21 C 5.724881 4.686599 2.499376 1.485063 2.447382 22 C 6.875339 5.552665 3.570235 2.579050 3.632003 23 C 8.864735 7.207592 5.642079 4.752811 5.864223 24 C 9.066341 7.633243 5.682108 4.811448 5.785220 25 C 10.431285 9.056109 7.001974 6.185246 7.067773 26 C 11.521537 10.003596 8.106500 7.314298 8.277539 27 C 12.791607 11.327828 9.345823 8.578892 9.480041 28 C 13.077670 11.787878 9.622274 8.873179 9.640510 29 C 12.134340 11.002274 8.717696 7.974085 8.629502 30 C 10.791373 9.635982 7.377789 6.598990 7.293858 31 C 14.451629 13.194038 10.994822 10.269035 10.997302 32 H 1.079384 3.141489 4.475146 5.323725 5.024220 33 H 3.157055 1.078059 2.865031 3.445044 4.282554 34 H 4.625747 3.913775 3.881657 2.813233 2.185376 35 H 6.192874 6.842409 6.239275 5.465560 3.895458 36 H 6.007730 5.292013 2.897779 2.196801 2.691681 37 H 9.689271 7.924818 6.556189 5.699256 6.824649 38 H 11.478815 9.823745 8.137900 7.354049 8.411836 39 H 13.643720 12.095925 10.214036 9.459213 10.407740 40 H 12.536636 11.552968 9.179161 8.471207 9.002655 41 H 10.112637 9.121120 6.767492 6.002154 6.566368 42 H 3.763760 3.336859 1.085827 2.190304 2.867315 43 H 4.117197 2.757671 1.090638 2.158684 3.514734 16 17 18 19 20 16 C 0.000000 17 C 1.385424 0.000000 18 C 2.437356 1.392974 0.000000 19 C 2.803326 2.389156 1.387293 0.000000 20 C 2.389375 2.709213 2.369032 1.365384 0.000000 21 C 3.560687 4.688837 5.005873 4.299420 3.027085 22 C 4.500603 5.662648 6.098587 5.505471 4.313820 23 C 6.442742 7.621965 8.235041 7.808380 6.685274 24 C 6.558873 7.630981 8.013053 7.414932 6.331721 25 C 7.871647 8.854336 9.117531 8.458199 7.453262 26 C 8.996271 10.018428 10.375217 9.782906 8.765232 27 C 10.227846 11.187447 11.454996 10.818855 9.857654 28 C 10.471121 11.327331 11.425884 10.698352 9.821935 29 C 9.528431 10.317654 10.301725 9.505689 8.675355 30 C 8.197441 9.042720 9.093237 8.315750 7.418241 31 C 11.833870 12.642861 12.681347 11.934045 11.109405 32 H 5.131892 5.415946 5.663584 5.536518 5.196256 33 H 4.463693 5.619846 6.505709 6.368904 5.346093 34 H 1.081380 2.123215 3.396072 3.882889 3.394688 35 H 3.400991 2.139573 1.087050 2.176426 3.373169 36 H 3.963967 4.873998 4.883163 3.939158 2.729814 37 H 7.297487 8.481018 9.171701 8.817296 7.710519 38 H 9.038829 10.131509 10.624502 10.118504 9.055183 39 H 11.106715 12.092554 12.420609 11.825524 10.850587 40 H 9.944320 10.634699 10.479640 9.621212 8.884260 41 H 7.537564 8.311089 8.247048 7.398453 6.545370 42 H 4.109295 5.068449 5.162485 4.237969 2.985114 43 H 4.491616 5.729128 6.201114 5.532107 4.215715 21 22 23 24 25 21 C 0.000000 22 C 1.379171 0.000000 23 C 3.798035 2.433764 0.000000 24 C 3.533945 2.233696 1.409609 0.000000 25 C 4.818402 3.620808 2.560431 1.474833 0.000000 26 C 6.031238 4.741105 3.021732 2.510428 1.403139 27 C 7.235658 6.003380 4.407380 3.782321 2.425134 28 C 7.441497 6.357143 5.225491 4.275130 2.800425 29 C 6.502463 5.577312 4.979403 3.766060 2.424539 30 C 5.134142 4.192459 3.806164 2.487514 1.403784 31 C 8.823206 7.772057 6.629281 5.705005 4.230313 32 H 6.653935 7.856170 9.902629 10.061143 11.407919 33 H 4.703361 5.323626 6.665349 7.262184 8.702696 34 H 3.891690 4.608600 6.253868 6.600491 7.976093 35 H 6.040471 7.092079 9.174622 8.921996 9.966105 36 H 1.083346 2.081633 4.458912 3.865142 4.929938 37 H 4.843294 3.494919 1.079315 2.240078 2.941866 38 H 6.206909 4.850024 2.714197 2.746911 2.167344 39 H 8.164084 6.886130 5.056026 4.654655 3.405972 40 H 6.987432 6.220247 5.923418 4.632178 3.405914 41 H 4.519666 3.816345 4.088047 2.683199 2.151692 42 H 2.707984 3.898022 6.115006 5.912717 7.106976 43 H 2.757433 3.471370 5.215873 5.374138 6.686382 26 27 28 29 30 26 C 0.000000 27 C 1.387122 0.000000 28 C 2.413044 1.402231 0.000000 29 C 2.792254 2.429249 1.403291 0.000000 30 C 2.418780 2.792906 2.413444 1.386097 0.000000 31 C 3.719876 2.452368 1.429888 2.454409 3.720686 32 H 12.529948 13.784670 14.023367 13.036593 11.706556 33 H 9.535069 10.885631 11.460848 10.785783 9.422378 34 H 8.985466 10.270856 10.653316 9.823912 8.474707 35 H 11.222021 12.256939 12.173622 11.030685 9.875611 36 H 6.252994 7.332372 7.333995 6.247845 4.944372 37 H 2.883541 4.215144 5.265704 5.304510 4.318553 38 H 1.082346 2.127349 3.385083 3.874435 3.408253 39 H 2.146217 1.082343 2.157734 3.410056 3.875240 40 H 3.874769 3.409703 2.158276 1.082524 2.145687 41 H 3.397795 3.874536 3.395128 2.141897 1.081647 42 H 8.295988 9.449861 9.577213 8.572406 7.286273 43 H 7.677923 8.930242 9.306442 8.512757 7.191058 31 32 33 34 35 31 C 0.000000 32 H 15.384282 0.000000 33 H 12.876346 4.169539 0.000000 34 H 12.041897 5.345846 4.037577 0.000000 35 H 13.386712 6.310430 7.487782 4.258144 0.000000 36 H 8.654265 6.845515 5.474024 4.529235 5.865994 37 H 6.596293 10.741985 7.277663 7.000038 10.094740 38 H 4.577819 12.516298 9.252153 8.900047 11.500705 39 H 2.674903 14.655837 11.587166 11.081452 13.225313 40 H 2.676941 13.389903 11.422236 10.339163 11.149727 41 H 4.593582 10.981987 9.019253 7.929339 9.013261 42 H 10.900692 4.608384 3.833916 4.583775 6.196425 43 H 10.679930 5.145234 2.749074 4.558586 7.280692 36 37 38 39 40 36 H 0.000000 37 H 5.535573 0.000000 38 H 6.600274 2.215579 0.000000 39 H 8.327088 4.653273 2.447185 0.000000 40 H 6.577524 6.327344 4.956917 4.304055 0.000000 41 H 4.152242 4.808916 4.303852 4.956874 2.470923 42 H 2.681423 7.091311 8.456306 10.370677 8.920059 43 H 3.296350 6.051265 7.626886 9.738558 9.053936 41 42 43 41 H 0.000000 42 H 6.572047 0.000000 43 H 6.705570 1.776273 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): 0.3066195 0.0580373 0.0548540 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 2788.4348772912 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.67D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-25979.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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2323 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 1381. Error on total polarization charges = 0.02076 SCF Done: E(RB3LYP) = -1755.12567401 A.U. after 2 cycles NFock= 2 Conv=0.41D-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 0.13617341D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30867353D-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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 2.81D+03 2.83D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 8.14D+02 5.04D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 9.54D+00 3.24D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.59D-02 2.20D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.28D-04 1.14D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.19D-07 5.73D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 8.18D-10 2.41D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.24D-12 9.22D-08. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 6.96D-14 2.11D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 2.67D-14 1.05D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.04D-13 2.02D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 1.54D-13 2.40D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 1.31D-13 2.46D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 1.95D-13 3.68D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 7.79D-15 5.40D-09. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 1.96D-14 1.06D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 1.51D-13 3.19D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 1.02D-14 6.19D-09. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-14 9.17D-09. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 5.87D-14 2.30D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 5.93D-14 1.48D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 7.49D-14 1.45D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 3.54D-14 1.56D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 5.98D-14 1.40D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 6.97D-14 1.71D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 9.44D-14 1.56D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 5.20D-14 1.32D-08. 3 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 4.21D-14 1.36D-08. 3 vectors produced by pass 28 Test12= 6.97D-14 1.00D-09 XBig12= 8.25D-14 1.73D-08. 3 vectors produced by pass 29 Test12= 6.97D-14 1.00D-09 XBig12= 2.99D-14 1.19D-08. 3 vectors produced by pass 30 Test12= 6.97D-14 1.00D-09 XBig12= 7.09D-14 1.41D-08. 3 vectors produced by pass 31 Test12= 6.97D-14 1.00D-09 XBig12= 6.73D-14 1.46D-08. 3 vectors produced by pass 32 Test12= 6.97D-14 1.00D-09 XBig12= 2.35D-14 8.67D-09. 2 vectors produced by pass 33 Test12= 6.97D-14 1.00D-09 XBig12= 1.01D-14 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 938 with 132 vectors. Isotropic polarizability for W= 0.000000 692.79 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 -- -88.93931 -24.69510 -24.68599 -19.17331 -14.41668 Alpha occ. eigenvalues -- -14.36517 -14.35197 -14.33511 -14.32034 -10.30038 Alpha occ. eigenvalues -- -10.28705 -10.26940 -10.26710 -10.26606 -10.25851 Alpha occ. eigenvalues -- -10.25425 -10.25101 -10.24763 -10.24236 -10.23443 Alpha occ. eigenvalues -- -10.23118 -10.23011 -10.22240 -10.21806 -10.21694 Alpha occ. eigenvalues -- -10.21506 -10.20998 -10.19801 -10.18756 -10.16290 Alpha occ. eigenvalues -- -8.02444 -5.98673 -5.98303 -5.98151 -1.23065 Alpha occ. eigenvalues -- -1.21739 -1.09780 -1.08405 -1.01945 -0.93701 Alpha occ. eigenvalues -- -0.92416 -0.90416 -0.88309 -0.86411 -0.85750 Alpha occ. eigenvalues -- -0.85290 -0.82290 -0.79047 -0.78938 -0.76193 Alpha occ. eigenvalues -- -0.75230 -0.73606 -0.68827 -0.67902 -0.65040 Alpha occ. eigenvalues -- -0.64673 -0.63236 -0.62309 -0.62011 -0.60931 Alpha occ. eigenvalues -- -0.59741 -0.58506 -0.56760 -0.56194 -0.54669 Alpha occ. eigenvalues -- -0.53897 -0.53064 -0.52021 -0.51242 -0.50762 Alpha occ. eigenvalues -- -0.49722 -0.48527 -0.47841 -0.47609 -0.47157 Alpha occ. eigenvalues -- -0.46988 -0.46062 -0.45810 -0.45093 -0.44797 Alpha occ. eigenvalues -- -0.44292 -0.43876 -0.43499 -0.42889 -0.42673 Alpha occ. eigenvalues -- -0.42359 -0.40648 -0.40070 -0.39416 -0.39061 Alpha occ. eigenvalues -- -0.38894 -0.38179 -0.37640 -0.36355 -0.35943 Alpha occ. eigenvalues -- -0.34844 -0.34189 -0.34004 -0.33242 -0.32775 Alpha occ. eigenvalues -- -0.30839 -0.29874 -0.29512 -0.28546 -0.27582 Alpha occ. eigenvalues -- -0.26861 -0.25014 -0.20448 Alpha virt. eigenvalues -- -0.17361 -0.09511 -0.05009 -0.03821 -0.02428 Alpha virt. eigenvalues -- -0.02280 -0.01909 -0.01570 -0.00854 -0.00613 Alpha virt. eigenvalues -- 0.00171 0.00233 0.00744 0.00881 0.01120 Alpha virt. eigenvalues -- 0.01256 0.01959 0.02156 0.02457 0.02821 Alpha virt. eigenvalues -- 0.02977 0.03299 0.03607 0.03918 0.04348 Alpha virt. eigenvalues -- 0.04570 0.04939 0.05227 0.05714 0.05916 Alpha virt. eigenvalues -- 0.06175 0.06524 0.06547 0.06796 0.07251 Alpha virt. eigenvalues -- 0.07464 0.07721 0.08099 0.08298 0.08441 Alpha virt. eigenvalues -- 0.08727 0.09169 0.09588 0.09651 0.10031 Alpha virt. eigenvalues -- 0.10234 0.10376 0.10579 0.10686 0.11114 Alpha virt. eigenvalues -- 0.11291 0.11776 0.11992 0.12137 0.12267 Alpha virt. eigenvalues -- 0.12494 0.12602 0.12660 0.12900 0.13012 Alpha virt. eigenvalues -- 0.13144 0.13360 0.13474 0.13759 0.13885 Alpha virt. eigenvalues -- 0.14090 0.14111 0.14492 0.14738 0.14894 Alpha virt. eigenvalues -- 0.15223 0.15429 0.15562 0.15882 0.16020 Alpha virt. eigenvalues -- 0.16352 0.16517 0.16825 0.17238 0.17529 Alpha virt. eigenvalues -- 0.17688 0.18116 0.18251 0.18461 0.18541 Alpha virt. eigenvalues -- 0.18731 0.18917 0.19068 0.19500 0.19627 Alpha virt. eigenvalues -- 0.20041 0.20190 0.20381 0.20498 0.20922 Alpha virt. eigenvalues -- 0.21028 0.21521 0.21887 0.22100 0.22384 Alpha virt. eigenvalues -- 0.22620 0.22687 0.22868 0.23186 0.23300 Alpha virt. eigenvalues -- 0.23520 0.23955 0.24103 0.24140 0.24437 Alpha virt. eigenvalues -- 0.24842 0.24991 0.25127 0.25554 0.25695 Alpha virt. eigenvalues -- 0.25894 0.26074 0.26353 0.26467 0.26655 Alpha virt. eigenvalues -- 0.26983 0.27187 0.27397 0.27815 0.28161 Alpha virt. eigenvalues -- 0.28396 0.28602 0.28802 0.28986 0.29201 Alpha virt. eigenvalues -- 0.29821 0.29890 0.30140 0.30301 0.30515 Alpha virt. eigenvalues -- 0.30817 0.30995 0.31151 0.31417 0.31974 Alpha virt. eigenvalues -- 0.32293 0.32609 0.32919 0.33138 0.33657 Alpha virt. eigenvalues -- 0.34013 0.34360 0.34622 0.34992 0.35067 Alpha virt. eigenvalues -- 0.35414 0.35780 0.36161 0.36599 0.36770 Alpha virt. eigenvalues -- 0.36937 0.37293 0.37870 0.38215 0.38637 Alpha virt. eigenvalues -- 0.38889 0.39517 0.39902 0.40416 0.41002 Alpha virt. eigenvalues -- 0.41406 0.41561 0.41995 0.42562 0.43083 Alpha virt. eigenvalues -- 0.43417 0.43617 0.44120 0.44291 0.45303 Alpha virt. eigenvalues -- 0.45584 0.45732 0.46727 0.47171 0.47856 Alpha virt. eigenvalues -- 0.48448 0.49081 0.49712 0.50324 0.50692 Alpha virt. eigenvalues -- 0.52012 0.52186 0.52769 0.53209 0.54000 Alpha virt. eigenvalues -- 0.54253 0.54988 0.55837 0.56256 0.56868 Alpha virt. eigenvalues -- 0.57057 0.57348 0.58695 0.59017 0.59361 Alpha virt. eigenvalues -- 0.59684 0.60098 0.60151 0.60580 0.61145 Alpha virt. eigenvalues -- 0.61491 0.62042 0.62194 0.62569 0.62760 Alpha virt. eigenvalues -- 0.63043 0.63583 0.63912 0.64175 0.64487 Alpha virt. eigenvalues -- 0.64975 0.65837 0.66176 0.66601 0.67292 Alpha virt. eigenvalues -- 0.67361 0.67902 0.68406 0.68644 0.69204 Alpha virt. eigenvalues -- 0.69468 0.70048 0.70588 0.70807 0.71145 Alpha virt. eigenvalues -- 0.71521 0.71809 0.72238 0.73034 0.73935 Alpha virt. eigenvalues -- 0.74197 0.74639 0.75101 0.75285 0.76285 Alpha virt. eigenvalues -- 0.76853 0.77042 0.77601 0.77810 0.78692 Alpha virt. eigenvalues -- 0.79169 0.79714 0.80111 0.80541 0.81213 Alpha virt. eigenvalues -- 0.81518 0.82499 0.82746 0.83738 0.84229 Alpha virt. eigenvalues -- 0.84583 0.85716 0.86672 0.86890 0.87410 Alpha virt. eigenvalues -- 0.88098 0.88249 0.88440 0.88905 0.89300 Alpha virt. eigenvalues -- 0.89861 0.90021 0.90509 0.90790 0.91375 Alpha virt. eigenvalues -- 0.91883 0.92782 0.93049 0.93559 0.94345 Alpha virt. eigenvalues -- 0.94777 0.95202 0.95319 0.95829 0.96369 Alpha virt. eigenvalues -- 0.96707 0.97199 0.97760 0.98152 0.98419 Alpha virt. eigenvalues -- 0.99580 1.00007 1.00530 1.00580 1.01743 Alpha virt. eigenvalues -- 1.01955 1.02663 1.02918 1.04040 1.04318 Alpha virt. eigenvalues -- 1.04772 1.04976 1.06016 1.06252 1.06691 Alpha virt. eigenvalues -- 1.07316 1.07857 1.08705 1.08838 1.10908 Alpha virt. eigenvalues -- 1.11306 1.11882 1.12997 1.13261 1.14227 Alpha virt. eigenvalues -- 1.14547 1.14922 1.16538 1.18650 1.19069 Alpha virt. eigenvalues -- 1.19378 1.20910 1.22722 1.23031 1.23894 Alpha virt. eigenvalues -- 1.25918 1.26582 1.26915 1.27417 1.28639 Alpha virt. eigenvalues -- 1.29164 1.31042 1.31124 1.31890 1.32426 Alpha virt. eigenvalues -- 1.34017 1.35269 1.36640 1.37591 1.38570 Alpha virt. eigenvalues -- 1.39478 1.40292 1.41342 1.43904 1.45179 Alpha virt. eigenvalues -- 1.45272 1.45923 1.46698 1.47012 1.47524 Alpha virt. eigenvalues -- 1.48297 1.48635 1.48933 1.50009 1.50927 Alpha virt. eigenvalues -- 1.51238 1.52402 1.52610 1.53720 1.54170 Alpha virt. eigenvalues -- 1.54564 1.55466 1.56496 1.57710 1.58887 Alpha virt. eigenvalues -- 1.59181 1.59396 1.60310 1.60604 1.61583 Alpha virt. eigenvalues -- 1.62189 1.63328 1.63597 1.63828 1.64609 Alpha virt. eigenvalues -- 1.65650 1.66430 1.66898 1.67620 1.68288 Alpha virt. eigenvalues -- 1.68890 1.69208 1.70315 1.70771 1.71795 Alpha virt. eigenvalues -- 1.72779 1.73196 1.73412 1.73969 1.74266 Alpha virt. eigenvalues -- 1.74565 1.75060 1.75628 1.76673 1.78299 Alpha virt. eigenvalues -- 1.79226 1.79852 1.80321 1.82151 1.82893 Alpha virt. eigenvalues -- 1.83013 1.83836 1.85579 1.85967 1.87534 Alpha virt. eigenvalues -- 1.88000 1.89619 1.89752 1.91806 1.92359 Alpha virt. eigenvalues -- 1.92620 1.93416 1.93685 1.94132 1.94930 Alpha virt. eigenvalues -- 1.95386 1.95738 1.96815 1.97537 1.97793 Alpha virt. eigenvalues -- 1.98754 1.99300 2.01147 2.02139 2.03181 Alpha virt. eigenvalues -- 2.03953 2.04080 2.06165 2.06482 2.07080 Alpha virt. eigenvalues -- 2.07277 2.07542 2.08111 2.08769 2.09469 Alpha virt. eigenvalues -- 2.09978 2.10991 2.11602 2.13077 2.14356 Alpha virt. eigenvalues -- 2.14941 2.18602 2.19785 2.21768 2.22244 Alpha virt. eigenvalues -- 2.23389 2.24749 2.25718 2.28077 2.28931 Alpha virt. eigenvalues -- 2.29647 2.29904 2.30762 2.31672 2.32099 Alpha virt. eigenvalues -- 2.33802 2.34669 2.37448 2.38762 2.38966 Alpha virt. eigenvalues -- 2.41275 2.41715 2.42184 2.43046 2.43952 Alpha virt. eigenvalues -- 2.45112 2.45887 2.47798 2.50293 2.52015 Alpha virt. eigenvalues -- 2.56508 2.58053 2.59013 2.59123 2.59421 Alpha virt. eigenvalues -- 2.60375 2.60850 2.61463 2.62546 2.63072 Alpha virt. eigenvalues -- 2.64489 2.66001 2.66247 2.66762 2.67014 Alpha virt. eigenvalues -- 2.68126 2.69016 2.69152 2.70738 2.71097 Alpha virt. eigenvalues -- 2.71314 2.72376 2.73501 2.73590 2.75891 Alpha virt. eigenvalues -- 2.76359 2.76512 2.77836 2.78124 2.78657 Alpha virt. eigenvalues -- 2.79136 2.79562 2.80734 2.82517 2.82771 Alpha virt. eigenvalues -- 2.83680 2.84802 2.85219 2.86556 2.87246 Alpha virt. eigenvalues -- 2.88348 2.88429 2.89675 2.90804 2.91777 Alpha virt. eigenvalues -- 2.92098 2.92961 2.95099 2.96393 2.96548 Alpha virt. eigenvalues -- 2.96962 2.98717 2.99525 3.01377 3.01896 Alpha virt. eigenvalues -- 3.04226 3.06087 3.06226 3.07023 3.07625 Alpha virt. eigenvalues -- 3.09579 3.10435 3.11321 3.11569 3.12612 Alpha virt. eigenvalues -- 3.13338 3.14575 3.17843 3.18931 3.19119 Alpha virt. eigenvalues -- 3.19540 3.20421 3.23896 3.25600 3.26389 Alpha virt. eigenvalues -- 3.30782 3.33350 3.35508 3.38286 3.41720 Alpha virt. eigenvalues -- 3.42381 3.45333 3.46687 3.50432 3.51552 Alpha virt. eigenvalues -- 3.53974 3.56358 3.56985 3.60433 3.63643 Alpha virt. eigenvalues -- 3.66186 3.66676 3.67095 3.71375 3.74621 Alpha virt. eigenvalues -- 3.78436 3.80317 3.81096 3.82803 3.84396 Alpha virt. eigenvalues -- 3.85613 3.86663 3.89192 3.89723 3.91377 Alpha virt. eigenvalues -- 3.93456 3.95065 3.95432 3.96720 3.97022 Alpha virt. eigenvalues -- 3.98650 3.99980 4.01131 4.04033 4.05041 Alpha virt. eigenvalues -- 4.07926 4.10690 4.12235 4.13166 4.14168 Alpha virt. eigenvalues -- 4.17096 4.19020 4.23563 4.28174 4.42285 Alpha virt. eigenvalues -- 4.47048 4.55067 4.60264 4.64030 4.80256 Alpha virt. eigenvalues -- 4.81303 4.82839 4.85302 4.87070 5.07037 Alpha virt. eigenvalues -- 5.11502 5.19673 5.43066 5.44615 5.69502 Alpha virt. eigenvalues -- 6.34304 6.41280 6.45094 6.52386 6.69046 Alpha virt. eigenvalues -- 6.78696 8.01125 17.25059 17.48371 17.51602 Alpha virt. eigenvalues -- 23.50662 23.57292 23.69082 23.75704 23.79457 Alpha virt. eigenvalues -- 23.86409 23.87147 23.90745 23.92267 23.93507 Alpha virt. eigenvalues -- 23.94460 23.94850 23.97833 24.00132 24.05036 Alpha virt. eigenvalues -- 24.05836 24.08186 24.09081 24.14907 24.16978 Alpha virt. eigenvalues -- 24.44298 35.47167 35.53159 35.62241 35.67883 Alpha virt. eigenvalues -- 35.87661 49.95531 66.80046 66.84294 189.18932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.940416 -0.000245 -0.000752 0.088214 -0.090391 -0.001939 2 F -0.000245 9.183271 0.000454 -0.000074 0.002118 0.000186 3 F -0.000752 0.000454 9.118340 -0.002491 -0.002064 -0.000148 4 O 0.088214 -0.000074 -0.002491 7.920035 0.200796 0.003633 5 H -0.090391 0.002118 -0.002064 0.200796 0.563842 -0.000581 6 N -0.001939 0.000186 -0.000148 0.003633 -0.000581 6.661564 7 N 0.008420 0.000287 -0.008158 0.015932 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-0.000257 24 C 3.614611 -0.000039 -0.007326 -0.090788 0.077299 0.000548 25 C 0.436904 0.000002 -0.000346 -0.000340 0.008429 0.000005 26 C -0.579693 0.000001 0.000034 -0.002968 0.007730 0.000002 27 C -0.302388 0.000000 0.000007 -0.000085 0.000901 -0.000000 28 C -0.034702 -0.000000 -0.000004 0.000013 -0.000081 0.000000 29 C 0.116198 -0.000000 -0.000071 0.000512 -0.001798 -0.000001 30 C 0.739056 -0.000003 0.000089 0.004188 -0.007243 -0.000007 31 C -0.020203 -0.000000 -0.000000 0.000002 -0.000003 -0.000000 32 H 0.000144 -0.000120 -0.000071 -0.000213 0.000268 -0.072100 33 H 0.002004 -0.000078 -0.000110 -0.002888 -0.000484 -0.053964 34 H 0.017127 -0.025628 0.000859 0.012249 -0.043983 0.002690 35 H -0.000012 -0.006012 0.004262 -0.000390 -0.000153 -0.000190 36 H 0.023702 -0.000318 0.015336 0.024489 0.009955 -0.000891 37 H -0.253852 0.000001 -0.000003 -0.000610 -0.002783 0.000002 38 H 0.051988 -0.000000 0.000004 0.000047 0.000463 -0.000000 39 H -0.001688 -0.000000 -0.000000 0.000001 -0.000001 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39 H 0.000007 -0.000004 -0.000113 0.008282 0.016625 0.004901 40 H -0.000159 -0.000331 0.002384 0.003310 0.005381 0.002334 41 H 0.002796 0.004484 -0.006070 -0.016141 0.004618 0.022505 42 H 0.011543 -0.002415 0.180157 0.121092 0.002201 0.017893 43 H -0.024509 -0.101402 -0.122522 -0.082093 0.047175 -0.054229 25 26 27 28 29 30 1 S 0.436904 -0.579693 -0.302388 -0.034702 0.116198 0.739056 2 F 0.000002 0.000001 0.000000 -0.000000 -0.000000 -0.000003 3 F -0.000346 0.000034 0.000007 -0.000004 -0.000071 0.000089 4 O -0.000340 -0.002968 -0.000085 0.000013 0.000512 0.004188 5 H 0.008429 0.007730 0.000901 -0.000081 -0.001798 -0.007243 6 N 0.000005 0.000002 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000033 -0.000006 0.000002 0.000000 0.000002 0.000039 8 N -0.001149 -0.000386 0.000016 0.000006 0.000133 0.001525 9 N -0.435820 -0.247085 -0.053588 0.007739 0.189978 0.507207 10 N 0.044211 0.044290 -0.042792 0.975693 0.037903 0.004082 11 C 0.000025 0.000033 -0.000000 0.000001 0.000000 -0.000005 12 C -0.000437 -0.000201 0.000004 0.000003 0.000100 0.000726 13 C -0.000033 -0.002743 -0.003231 -0.000258 0.000733 -0.013430 14 C -0.175035 -0.111857 0.045089 -0.010500 0.046735 0.045102 15 C 0.055881 0.038451 0.005154 0.000168 0.002770 -0.010418 16 C -0.016332 0.000206 0.001323 -0.000102 0.002913 -0.003852 17 C -0.006556 -0.000706 0.000151 -0.000143 0.000782 -0.002930 18 C 0.002960 0.000774 0.000036 0.000089 -0.000537 0.000006 19 C -0.013030 -0.003804 0.000096 0.000165 0.004800 0.014745 20 C 0.023220 -0.002918 -0.001587 0.002385 -0.010244 0.028574 21 C -0.010542 0.257433 0.026525 -0.028479 0.097076 -0.412738 22 C -0.389503 -1.897075 0.645985 -0.109016 -0.329969 0.095260 23 C -1.109143 1.107864 -0.434057 -0.212480 0.279483 -2.521614 24 C 1.040293 -0.427444 0.106027 -0.769542 0.102873 0.179980 25 C 9.962917 1.266584 -2.683081 0.534536 -1.834146 0.540918 26 C 1.266584 9.896605 -0.538408 0.855523 -0.947885 -0.904310 27 C -2.683081 -0.538408 11.845413 -1.103100 -2.089335 -0.521306 28 C 0.534536 0.855523 -1.103100 16.041292 0.076079 -0.020843 29 C -1.834146 -0.947885 -2.089335 0.076079 12.055592 -1.161574 30 C 0.540918 -0.904310 -0.521306 -0.020843 -1.161574 9.644183 31 C -2.074675 -1.711411 1.503625 -12.271529 -0.480344 -0.289523 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000001 33 H 0.000159 -0.000022 -0.000000 -0.000002 -0.000009 0.000011 34 H -0.001306 -0.000557 -0.000086 0.000040 0.000082 0.000845 35 H 0.000064 0.000014 0.000002 0.000001 -0.000016 -0.000036 36 H 0.062473 0.009818 0.005839 -0.000875 -0.039799 -0.027894 37 H -0.088356 -0.008012 0.045050 0.000568 -0.002352 -0.075851 38 H -0.038675 0.524774 0.011715 -0.005003 -0.049632 0.011554 39 H 0.070240 -0.033582 0.256701 0.001969 0.083556 0.011769 40 H 0.048947 0.029439 0.058380 -0.029605 0.291965 -0.029514 41 H -0.089990 -0.020223 -0.039142 -0.044412 0.065881 0.431136 42 H -0.000608 0.000299 -0.000264 -0.000077 -0.000331 -0.001595 43 H -0.002446 0.000519 0.000499 -0.000168 0.000185 -0.003678 31 32 33 34 35 36 1 S -0.020203 0.000144 0.002004 0.017127 -0.000012 0.023702 2 F -0.000000 -0.000120 -0.000078 -0.025628 -0.006012 -0.000318 3 F -0.000000 -0.000071 -0.000110 0.000859 0.004262 0.015336 4 O 0.000002 -0.000213 -0.002888 0.012249 -0.000390 0.024489 5 H -0.000003 0.000268 -0.000484 -0.043983 -0.000153 0.009955 6 N -0.000000 -0.072100 -0.053964 0.002690 -0.000190 -0.000891 7 N 0.000000 -0.079024 0.008097 0.003983 0.001840 -0.000530 8 N -0.000000 0.014072 -0.089522 0.016760 -0.000590 -0.004610 9 N -0.003308 -0.000003 -0.000358 0.000959 0.000062 -0.069027 10 N -0.802690 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.440446 0.025882 0.009554 0.000324 0.000965 12 C 0.000000 0.020984 0.426410 -0.014995 0.000200 -0.002931 13 C 0.000069 0.011746 0.001617 -0.092464 -0.002352 -0.029888 14 C -0.000340 -0.005744 0.008525 -0.115997 -0.010511 -0.226245 15 C -0.000245 0.001586 0.019402 -0.182359 -0.006675 -0.063447 16 C 0.000040 0.000069 -0.011964 0.473336 -0.094018 -0.025310 17 C 0.000002 -0.006369 -0.013133 -0.004736 -0.281848 -0.027012 18 C 0.000000 -0.004482 0.000931 -0.082252 0.596996 0.009067 19 C -0.000000 0.005562 -0.004274 0.061025 -0.144826 0.123674 20 C 0.000003 -0.004257 0.010053 0.094883 0.156883 0.179424 21 C -0.003120 0.001052 0.010624 0.060547 -0.003626 0.245803 22 C 0.043249 0.000734 0.001158 0.040009 -0.003914 0.083388 23 C -0.017743 0.000031 -0.002429 0.003772 0.000045 -0.033685 24 C 0.351804 0.000041 0.001197 -0.010723 -0.000220 -0.068864 25 C -2.074675 0.000001 0.000159 -0.001306 0.000064 0.062473 26 C -1.711411 0.000001 -0.000022 -0.000557 0.000014 0.009818 27 C 1.503625 -0.000000 -0.000000 -0.000086 0.000002 0.005839 28 C -12.271529 0.000000 -0.000002 0.000040 0.000001 -0.000875 29 C -0.480344 0.000000 -0.000009 0.000082 -0.000016 -0.039799 30 C -0.289523 0.000001 0.000011 0.000845 -0.000036 -0.027894 31 C 23.698132 0.000000 0.000000 0.000002 -0.000000 -0.001006 32 H 0.000000 0.476131 0.000499 -0.000447 -0.000206 0.000225 33 H 0.000000 0.000499 0.472328 -0.002661 -0.000006 -0.000292 34 H 0.000002 -0.000447 -0.002661 0.592054 -0.002141 -0.007609 35 H -0.000000 -0.000206 -0.000006 -0.002141 0.570712 0.000171 36 H -0.001006 0.000225 -0.000292 -0.007609 0.000171 0.570491 37 H 0.003519 -0.000000 -0.000220 0.000702 -0.000002 0.000528 38 H 0.037735 0.000000 0.000018 -0.000071 0.000000 -0.000232 39 H -0.129007 -0.000000 -0.000000 -0.000000 -0.000000 0.000015 40 H -0.089015 -0.000000 0.000000 -0.000004 0.000000 0.000961 41 H 0.037901 0.000000 0.000004 0.000106 -0.000019 -0.011487 42 H 0.000014 -0.000756 0.001887 0.007429 -0.001009 -0.030932 43 H 0.000001 0.000465 -0.008798 -0.004696 0.000258 -0.002095 37 38 39 40 41 42 1 S -0.253852 0.051988 -0.001688 -0.000913 0.008625 -0.011402 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000003 0.000004 -0.000000 0.000002 0.000022 -0.025722 4 O -0.000610 0.000047 0.000001 -0.000000 0.000063 0.002225 5 H -0.002783 0.000463 -0.000001 0.000013 -0.000146 -0.005011 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008225 7 N 0.000040 -0.000004 0.000000 0.000000 -0.000011 0.007759 8 N 0.000202 -0.000032 0.000000 -0.000003 0.000153 -0.043744 9 N -0.011136 0.004666 -0.000091 -0.000573 0.008967 -0.007057 10 N 0.000020 -0.000517 0.001494 0.001397 -0.000668 -0.000000 11 C 0.000030 0.000000 -0.000000 -0.000000 0.000003 0.004006 12 C -0.000051 -0.000007 0.000000 -0.000000 0.000008 -0.016016 13 C -0.007397 0.001542 -0.000040 0.000058 0.000098 0.274338 14 C 0.007061 -0.004396 0.000400 0.000853 -0.008791 -0.046230 15 C -0.009227 0.000954 -0.000021 0.000342 -0.007437 -0.145869 16 C 0.004866 -0.000702 0.000011 0.000026 -0.000887 -0.002249 17 C 0.001159 -0.000152 0.000002 0.000023 -0.000889 0.016305 18 C -0.000166 0.000025 -0.000001 -0.000014 0.000077 -0.008025 19 C 0.000630 -0.000190 0.000007 -0.000159 0.002796 0.011543 20 C 0.000716 -0.000075 -0.000004 -0.000331 0.004484 -0.002415 21 C 0.005122 0.004246 -0.000113 0.002384 -0.006070 0.180157 22 C 0.182416 -0.089726 0.008282 0.003310 -0.016141 0.121092 23 C 0.651142 -0.072194 0.016625 0.005381 0.004618 0.002201 24 C -0.264200 0.002857 0.004901 0.002334 0.022505 0.017893 25 C -0.088356 -0.038675 0.070240 0.048947 -0.089990 -0.000608 26 C -0.008012 0.524774 -0.033582 0.029439 -0.020223 0.000299 27 C 0.045050 0.011715 0.256701 0.058380 -0.039142 -0.000264 28 C 0.000568 -0.005003 0.001969 -0.029605 -0.044412 -0.000077 29 C -0.002352 -0.049632 0.083556 0.291965 0.065881 -0.000331 30 C -0.075851 0.011554 0.011769 -0.029514 0.431136 -0.001595 31 C 0.003519 0.037735 -0.129007 -0.089015 0.037901 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000756 33 H -0.000220 0.000018 -0.000000 0.000000 0.000004 0.001887 34 H 0.000702 -0.000071 -0.000000 -0.000004 0.000106 0.007429 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001009 36 H 0.000528 -0.000232 0.000015 0.000961 -0.011487 -0.030932 37 H 0.447993 -0.036275 0.005676 -0.000457 0.002266 0.000089 38 H -0.036275 0.594037 -0.037342 0.003904 -0.007473 -0.000031 39 H 0.005676 -0.037342 0.497054 -0.004056 0.003682 0.000000 40 H -0.000457 0.003904 -0.004056 0.492441 -0.026687 -0.000019 41 H 0.002266 -0.007473 0.003682 -0.026687 0.498484 0.000562 42 H 0.000089 -0.000031 0.000000 -0.000019 0.000562 0.475211 43 H 0.000008 0.000190 -0.000006 0.000041 -0.000737 -0.029158 43 1 S -0.040869 2 F 0.000014 3 F 0.009007 4 O 0.003626 5 H 0.004497 6 N -0.000094 7 N -0.009211 8 N -0.014468 9 N 0.005048 10 N 0.000000 11 C -0.006038 12 C 0.000012 13 C 0.499211 14 C 0.117526 15 C -0.016492 16 C 0.033500 17 C 0.025684 18 C -0.002893 19 C -0.024509 20 C -0.101402 21 C -0.122522 22 C -0.082093 23 C 0.047175 24 C -0.054229 25 C -0.002446 26 C 0.000519 27 C 0.000499 28 C -0.000168 29 C 0.000185 30 C -0.003678 31 C 0.000001 32 H 0.000465 33 H -0.008798 34 H -0.004696 35 H 0.000258 36 H -0.002095 37 H 0.000008 38 H 0.000190 39 H -0.000006 40 H 0.000041 41 H -0.000737 42 H -0.029158 43 H 0.511988 Mulliken charges: 1 1 S -0.445004 2 F -0.186522 3 F -0.118173 4 O -0.171993 5 H 0.252652 6 N -0.216400 7 N -0.122716 8 N 0.117897 9 N 0.278899 10 N -0.220550 11 C -0.111793 12 C 0.034868 13 C -0.659525 14 C 0.801795 15 C 1.375806 16 C -0.122877 17 C -0.566529 18 C 0.006871 19 C -0.323940 20 C -1.104848 21 C -0.468571 22 C 0.182277 23 C 0.759072 24 C -0.908470 25 C 0.872747 26 C -0.599098 27 C -0.746092 28 C 2.144648 29 C -0.508288 30 C -0.252631 31 C -1.781936 32 H 0.199734 33 H 0.200409 34 H 0.193702 35 H 0.226939 36 H 0.308649 37 H 0.401147 38 H 0.092010 39 H 0.243565 40 H 0.239148 41 H 0.188769 42 H 0.247201 43 H 0.267149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.445004 2 F -0.186522 3 F -0.118173 4 O 0.080660 6 N -0.216400 7 N -0.122716 8 N 0.117897 9 N 0.278899 10 N -0.220550 11 C 0.087941 12 C 0.235277 13 C -0.145174 14 C 0.801795 15 C 1.375806 16 C 0.070825 17 C -0.566529 18 C 0.233810 19 C -0.323940 20 C -1.104848 21 C -0.159922 22 C 0.182277 23 C 1.160219 24 C -0.908470 25 C 0.872747 26 C -0.507088 27 C -0.502526 28 C 2.144648 29 C -0.269140 30 C -0.063862 31 C -1.781936 APT charges: 1 1 S 0.573322 2 F -0.866326 3 F -0.398130 4 O -0.520518 5 H 0.225514 6 N -0.618260 7 N -0.314496 8 N -0.430562 9 N 0.127360 10 N -0.634046 11 C 0.291459 12 C 0.447502 13 C 0.601651 14 C -0.033611 15 C 0.403994 16 C -0.253898 17 C 0.851632 18 C 0.596072 19 C -1.004562 20 C 0.148173 21 C 0.710184 22 C -0.195017 23 C -0.693827 24 C -0.162736 25 C 0.127563 26 C -0.159142 27 C 0.040831 28 C -0.057031 29 C -0.042160 30 C -0.199513 31 C 0.520239 32 H 0.086289 33 H 0.118884 34 H 0.111006 35 H -0.038889 36 H 0.083560 37 H 0.176533 38 H 0.097494 39 H 0.064301 40 H 0.069037 41 H 0.107488 42 H 0.053782 43 H -0.011146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.573322 2 F -0.866326 3 F -0.398130 4 O -0.295004 6 N -0.618260 7 N -0.314496 8 N -0.430562 9 N 0.127360 10 N -0.634046 11 C 0.377748 12 C 0.566385 13 C 0.644287 14 C -0.033611 15 C 0.403994 16 C -0.142892 17 C 0.851632 18 C 0.557183 19 C -1.004562 20 C 0.148173 21 C 0.793744 22 C -0.195017 23 C -0.517294 24 C -0.162736 25 C 0.127563 26 C -0.061648 27 C 0.105133 28 C -0.057031 29 C 0.026877 30 C -0.092025 31 C 0.520239 Electronic spatial extent (au): = 102049.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -11.5316 Z= 9.3257 Tot= 14.8402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.1567 YY= -360.1735 ZZ= -152.8643 XY= -10.9873 XZ= 42.8350 YZ= -25.2839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9081 YY= -126.1087 ZZ= 81.2005 XY= -10.9873 XZ= 42.8350 YZ= -25.2839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.5258 YYY= -6325.4799 ZZZ= -4952.1633 XYY= -607.3018 XXY= -1450.9064 XXZ= -1173.8537 XZZ= 104.7613 YZZ= -2161.3855 YYZ= -2084.1788 XYZ= 206.5109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8219.0980 YYYY= -90095.6225 ZZZZ= -110319.3164 XXXY= -8597.1259 XXXZ= -5521.7149 YYYX= -11505.6327 YYYZ= -39775.7865 ZZZX= -661.2850 ZZZY= -50781.6386 XXYY= -12978.3471 XXZZ= -12676.8553 YYZZ= -35401.9332 XXYZ= -9253.5049 YYXZ= -1133.1447 ZZXY= 159.7276 N-N= 2.788434877291D+03 E-N=-9.689015843898D+03 KE= 1.749251048998D+03 Exact polarizability: 290.189 -64.526 589.546 12.952-313.4481198.645 Approx polarizability: 393.796-226.9161413.220 243.328********2364.882 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 --- -3.9791 0.0013 0.0014 0.0018 1.3325 5.9926 Low frequencies --- 14.4165 18.4485 25.3381 Diagonal vibrational polarizability: 318.0803268 217.6370877 376.0173613 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 -- 14.2493 18.3861 25.3260 Red. masses -- 8.1336 4.3120 8.1526 Frc consts -- 0.0010 0.0009 0.0031 IR Inten -- 1.0201 0.1001 3.5399 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.02 0.00 -0.05 0.00 -0.01 0.22 0.04 0.06 2 9 -0.16 0.01 0.24 0.04 -0.07 -0.04 0.06 0.05 -0.12 3 9 0.12 -0.02 -0.01 -0.06 0.01 -0.00 -0.05 0.04 -0.00 4 8 0.11 -0.02 0.00 0.02 0.00 0.01 -0.10 0.05 0.01 5 1 0.11 -0.03 0.02 0.03 -0.01 -0.02 -0.12 0.07 0.09 6 7 -0.06 0.02 -0.13 0.05 0.05 0.02 -0.12 -0.13 0.04 7 7 -0.03 0.01 -0.09 0.00 0.04 0.02 -0.05 -0.09 -0.03 8 7 0.03 0.00 -0.09 0.01 0.04 0.02 -0.08 -0.05 0.00 9 7 0.11 -0.01 0.00 -0.02 -0.00 -0.00 0.02 0.03 0.03 10 7 -0.21 0.04 -0.09 0.10 0.01 0.03 -0.22 -0.08 -0.01 11 6 -0.08 0.02 -0.11 0.03 0.05 0.02 -0.08 -0.13 -0.01 12 6 0.01 0.01 -0.11 0.04 0.04 0.02 -0.12 -0.08 0.04 13 6 0.09 -0.01 -0.07 -0.01 0.03 0.02 -0.07 0.00 -0.01 14 6 0.11 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.04 -0.00 15 6 0.05 -0.01 0.06 -0.01 -0.01 -0.01 -0.04 0.05 -0.03 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.02 -0.01 0.05 -0.05 17 6 -0.08 0.00 0.18 0.01 -0.05 -0.03 0.03 0.05 -0.09 18 6 -0.08 0.00 0.18 -0.02 -0.05 -0.03 0.05 0.05 -0.11 19 6 -0.01 -0.00 0.12 -0.04 -0.03 -0.02 0.02 0.04 -0.08 20 6 0.05 -0.01 0.06 -0.04 -0.01 -0.01 -0.02 0.04 -0.03 21 6 0.15 -0.02 0.01 -0.02 0.00 -0.00 -0.06 0.05 -0.00 22 6 0.12 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.04 0.02 23 6 0.02 -0.01 -0.01 -0.05 -0.00 -0.01 0.26 0.02 0.07 24 6 0.05 -0.00 -0.01 -0.04 -0.00 -0.01 0.13 0.02 0.05 25 6 0.00 0.00 -0.02 -0.02 -0.00 -0.00 0.09 0.00 0.04 26 6 -0.14 0.00 -0.05 -0.23 -0.02 -0.05 -0.04 -0.02 0.00 27 6 -0.19 0.01 -0.06 -0.20 -0.02 -0.04 -0.11 -0.04 -0.01 28 6 -0.10 0.02 -0.06 0.04 0.00 0.01 -0.05 -0.04 0.02 29 6 0.05 0.03 -0.03 0.25 0.02 0.06 0.09 -0.01 0.06 30 6 0.10 0.02 -0.02 0.22 0.02 0.05 0.16 0.01 0.07 31 6 -0.16 0.03 -0.08 0.07 0.00 0.02 -0.14 -0.06 0.01 32 1 -0.14 0.03 -0.12 0.03 0.05 0.03 -0.07 -0.17 -0.02 33 1 0.04 0.00 -0.11 0.06 0.04 0.02 -0.15 -0.06 0.07 34 1 -0.04 -0.01 0.12 0.04 -0.03 -0.02 -0.02 0.05 -0.04 35 1 -0.13 0.01 0.24 -0.02 -0.07 -0.04 0.09 0.05 -0.15 36 1 0.19 -0.03 0.02 -0.02 0.00 0.00 -0.13 0.06 -0.02 37 1 -0.02 -0.00 -0.02 -0.06 -0.00 -0.02 0.38 0.01 0.09 38 1 -0.22 -0.01 -0.05 -0.42 -0.04 -0.09 -0.10 -0.03 -0.02 39 1 -0.30 0.01 -0.08 -0.37 -0.04 -0.08 -0.22 -0.06 -0.04 40 1 0.12 0.04 -0.03 0.44 0.04 0.10 0.14 -0.01 0.08 41 1 0.21 0.02 0.00 0.38 0.04 0.09 0.26 0.03 0.10 42 1 0.10 -0.01 -0.07 -0.03 0.03 0.02 -0.05 0.00 -0.04 43 1 0.13 -0.02 -0.10 -0.00 0.04 0.02 -0.08 0.01 0.01 4 5 6 A A A Frequencies -- 29.0398 39.8592 43.0324 Red. masses -- 7.3191 7.1910 9.5849 Frc consts -- 0.0036 0.0067 0.0105 IR Inten -- 0.9804 1.7533 3.4705 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.06 -0.09 0.03 -0.02 0.07 -0.13 0.02 2 9 -0.13 0.02 0.10 0.23 -0.06 -0.10 0.05 0.16 -0.11 3 9 -0.01 0.07 -0.07 -0.08 0.05 0.12 -0.12 -0.01 0.20 4 8 0.04 0.07 -0.02 0.09 0.03 0.04 -0.05 -0.04 -0.09 5 1 0.05 0.05 -0.04 0.10 0.02 -0.02 -0.06 -0.03 -0.04 6 7 0.24 -0.20 0.20 -0.12 -0.07 -0.04 0.18 0.01 0.06 7 7 -0.08 -0.13 -0.10 -0.24 -0.04 -0.14 -0.13 -0.01 -0.01 8 7 0.06 -0.02 0.03 -0.01 0.01 -0.05 -0.00 -0.01 0.02 9 7 -0.01 0.05 -0.03 0.09 0.02 0.03 -0.02 -0.13 -0.02 10 7 0.03 -0.11 0.02 -0.01 -0.04 0.03 0.02 0.27 -0.15 11 6 0.03 -0.24 0.00 -0.30 -0.09 -0.13 -0.01 -0.00 0.02 12 6 0.25 -0.07 0.21 0.06 -0.01 0.01 0.18 0.01 0.06 13 6 0.01 0.10 -0.01 0.07 0.05 -0.04 -0.05 -0.02 0.01 14 6 0.01 0.07 -0.03 0.08 0.03 0.03 -0.05 -0.05 -0.02 15 6 -0.02 0.05 -0.02 0.05 0.02 0.04 -0.04 0.01 0.01 16 6 -0.05 0.04 0.02 0.14 -0.01 -0.01 0.00 0.05 -0.07 17 6 -0.09 0.03 0.05 0.13 -0.03 -0.03 -0.01 0.11 -0.02 18 6 -0.11 0.03 0.04 0.04 -0.03 0.02 -0.07 0.11 0.12 19 6 -0.07 0.04 -0.00 -0.04 -0.00 0.08 -0.11 0.07 0.20 20 6 -0.03 0.05 -0.03 -0.03 0.02 0.08 -0.10 0.02 0.14 21 6 -0.00 0.07 -0.03 0.12 0.02 0.04 -0.06 -0.11 -0.01 22 6 -0.01 0.06 -0.04 0.06 0.02 0.02 -0.01 -0.13 -0.01 23 6 -0.01 0.04 -0.06 -0.12 0.02 -0.03 0.09 -0.12 0.03 24 6 -0.01 0.03 -0.04 -0.01 0.02 0.01 0.03 -0.12 0.00 25 6 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.02 -0.07 -0.02 26 6 -0.00 -0.02 -0.05 0.02 0.01 0.01 -0.00 -0.01 0.02 27 6 0.01 -0.04 -0.04 0.02 -0.01 0.01 -0.01 0.07 -0.00 28 6 0.01 -0.05 -0.01 -0.01 -0.01 0.02 0.02 0.08 -0.08 29 6 -0.00 -0.03 0.01 -0.03 -0.00 0.02 0.04 0.02 -0.12 30 6 -0.01 0.00 -0.00 -0.03 0.01 0.02 0.04 -0.05 -0.09 31 6 0.02 -0.08 0.01 -0.01 -0.02 0.02 0.02 0.17 -0.11 32 1 -0.03 -0.34 -0.06 -0.47 -0.13 -0.19 -0.07 -0.00 0.00 33 1 0.38 0.00 0.33 0.23 0.02 0.09 0.31 0.01 0.09 34 1 -0.05 0.04 0.03 0.21 -0.01 -0.06 0.06 0.06 -0.16 35 1 -0.14 0.02 0.07 0.04 -0.06 0.00 -0.08 0.14 0.15 36 1 -0.00 0.07 -0.02 0.18 0.02 0.06 -0.10 -0.11 0.02 37 1 -0.02 0.03 -0.07 -0.22 0.03 -0.05 0.15 -0.12 0.05 38 1 0.00 -0.01 -0.07 0.04 0.01 0.00 -0.02 -0.02 0.08 39 1 0.02 -0.06 -0.05 0.03 -0.01 0.01 -0.03 0.11 0.03 40 1 -0.00 -0.03 0.04 -0.05 -0.01 0.03 0.05 0.03 -0.18 41 1 -0.02 0.02 0.01 -0.04 0.01 0.02 0.06 -0.10 -0.13 42 1 -0.03 0.12 -0.10 0.05 0.06 -0.09 -0.07 -0.02 0.03 43 1 0.02 0.18 0.05 0.12 0.09 -0.05 -0.05 -0.02 0.01 7 8 9 A A A Frequencies -- 56.1563 60.5287 84.2068 Red. masses -- 6.7827 9.1481 7.9084 Frc consts -- 0.0126 0.0197 0.0330 IR Inten -- 0.1806 0.6597 0.4058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.02 -0.05 0.20 0.01 0.01 -0.05 -0.04 -0.09 2 9 0.05 -0.03 -0.04 0.06 -0.02 0.02 -0.03 -0.07 0.10 3 9 -0.15 0.05 0.09 -0.04 0.06 0.05 -0.01 0.10 -0.04 4 8 0.00 0.02 -0.01 0.08 0.04 0.01 0.09 0.09 0.03 5 1 0.00 0.03 -0.05 0.08 0.03 0.05 0.11 0.04 -0.03 6 7 -0.03 -0.09 -0.00 -0.18 -0.10 -0.00 -0.20 -0.05 0.13 7 7 0.29 -0.04 0.01 0.16 -0.04 -0.02 0.05 0.03 0.04 8 7 0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.09 0.10 9 7 0.12 0.02 0.01 -0.13 0.00 -0.04 0.02 -0.10 0.04 10 7 -0.14 -0.03 -0.04 0.36 0.04 0.06 -0.05 0.23 -0.17 11 6 0.25 -0.08 0.03 0.03 -0.10 -0.01 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.04 -0.18 -0.04 -0.00 -0.14 0.05 0.15 13 6 0.01 0.02 -0.04 0.05 0.06 -0.01 0.01 0.17 0.07 14 6 0.01 0.02 -0.02 0.06 0.05 0.01 0.02 0.10 0.05 15 6 -0.01 0.02 0.00 0.04 0.03 0.02 0.01 0.07 0.03 16 6 0.05 0.00 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.01 0.01 0.02 -0.00 0.04 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.05 -0.00 0.08 0.08 -0.02 -0.11 19 6 -0.20 0.01 0.14 -0.08 0.02 0.09 0.08 0.01 -0.14 20 6 -0.12 0.02 0.07 -0.03 0.04 0.05 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.03 0.04 0.01 -0.02 0.04 0.05 22 6 0.05 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 23 6 -0.06 0.02 -0.04 0.07 -0.01 -0.02 -0.03 -0.12 -0.07 24 6 0.06 0.02 -0.01 -0.11 -0.01 -0.05 0.02 -0.14 -0.00 25 6 0.09 0.02 0.00 -0.20 -0.02 -0.07 0.05 -0.14 0.00 26 6 0.09 0.01 -0.00 -0.21 -0.02 -0.07 0.05 -0.10 0.04 27 6 0.06 0.01 -0.01 -0.14 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.03 0.00 -0.01 -0.07 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.05 0.01 0.00 -0.14 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.08 0.02 0.01 -0.21 -0.02 -0.07 0.07 -0.13 -0.05 31 6 -0.05 -0.01 -0.02 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.10 -0.14 -0.02 -0.10 -0.13 0.02 33 1 -0.41 -0.06 -0.07 -0.33 -0.03 0.01 -0.20 0.09 0.20 34 1 0.15 -0.00 -0.11 0.12 0.01 -0.01 -0.05 0.03 0.15 35 1 -0.21 -0.03 0.15 -0.09 -0.02 0.11 0.12 -0.05 -0.17 36 1 0.11 0.01 0.01 -0.04 0.04 0.00 -0.04 0.04 0.10 37 1 -0.14 0.03 -0.06 0.14 -0.02 -0.01 -0.04 -0.15 -0.11 38 1 0.11 0.02 -0.00 -0.23 -0.03 -0.07 0.05 -0.10 0.08 39 1 0.05 0.00 -0.01 -0.11 -0.01 -0.05 0.04 -0.00 0.05 40 1 0.03 0.01 0.00 -0.11 -0.01 -0.05 0.07 -0.07 -0.12 41 1 0.09 0.02 0.01 -0.23 -0.03 -0.07 0.07 -0.17 -0.08 42 1 0.00 0.03 -0.09 0.04 0.07 -0.08 -0.04 0.20 0.00 43 1 0.02 0.06 -0.01 0.08 0.11 0.01 0.04 0.25 0.12 10 11 12 A A A Frequencies -- 103.5896 125.4533 138.3834 Red. masses -- 6.8243 7.7657 9.4374 Frc consts -- 0.0431 0.0720 0.1065 IR Inten -- 3.4084 1.0491 1.8147 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.07 0.07 -0.02 -0.00 -0.04 2 9 -0.05 -0.01 0.02 -0.07 0.05 0.06 -0.15 0.01 0.10 3 9 -0.13 0.04 0.09 -0.11 -0.05 0.20 -0.19 -0.02 0.20 4 8 -0.03 0.02 0.00 0.20 -0.04 -0.07 -0.06 -0.03 -0.01 5 1 -0.04 0.02 0.09 0.23 -0.16 -0.07 -0.06 0.00 -0.06 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.01 -0.01 -0.15 0.07 0.02 -0.11 -0.00 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.10 -0.03 0.16 9 7 0.18 -0.03 0.10 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.20 0.05 0.16 -0.24 0.03 11 6 0.18 -0.03 -0.09 0.03 -0.06 -0.06 -0.12 0.05 0.12 12 6 0.00 0.01 -0.09 -0.05 0.04 0.02 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.15 -0.06 0.01 -0.08 0.12 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 -0.03 0.02 0.02 -0.03 -0.05 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 0.01 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.14 0.00 -0.17 0.15 0.01 -0.07 0.09 -0.01 -0.10 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.07 -0.01 -0.07 20 6 -0.03 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 -0.03 0.04 -0.01 -0.02 22 6 0.14 -0.02 0.08 -0.13 -0.08 -0.05 0.15 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.00 0.05 0.02 0.03 -0.04 24 6 0.04 -0.03 0.06 -0.12 0.02 -0.04 0.15 0.04 -0.03 25 6 -0.03 -0.04 0.05 -0.04 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.11 0.09 -0.00 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.09 0.01 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.11 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.08 -0.01 0.01 0.07 -0.11 31 6 -0.00 0.03 0.04 0.01 -0.01 0.02 -0.01 -0.02 -0.09 32 1 0.30 -0.05 -0.07 0.05 -0.13 -0.09 -0.21 0.08 0.12 33 1 -0.05 0.02 -0.07 -0.10 0.08 0.07 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.12 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 0.00 -0.31 0.23 0.03 -0.14 0.15 -0.00 -0.16 36 1 0.16 -0.02 0.09 -0.14 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.17 -0.03 -0.01 0.06 0.03 0.11 -0.08 0.04 -0.04 38 1 -0.05 -0.03 0.07 0.00 0.08 -0.02 0.03 0.07 -0.08 39 1 -0.09 -0.01 0.05 0.13 0.09 -0.00 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.05 -0.05 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.09 0.07 -0.20 -0.10 0.19 -0.15 0.03 -0.09 0.19 43 1 0.02 0.10 -0.15 0.12 0.27 -0.03 -0.08 -0.13 0.15 13 14 15 A A A Frequencies -- 149.5095 163.4333 171.3331 Red. masses -- 8.4303 9.0623 9.2847 Frc consts -- 0.1110 0.1426 0.1606 IR Inten -- 10.5915 15.3335 0.4369 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 -0.06 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.15 0.14 -0.21 0.02 4 8 -0.16 0.03 0.11 0.15 -0.07 0.04 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.15 0.21 -0.17 -0.22 0.04 -0.06 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 -0.05 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.03 8 7 -0.05 -0.13 -0.03 0.07 0.05 0.02 -0.19 0.06 -0.02 9 7 -0.19 0.07 -0.05 0.02 0.12 -0.01 0.01 0.03 0.02 10 7 -0.10 0.10 -0.13 0.05 0.32 -0.07 0.04 -0.16 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.02 0.07 -0.00 0.04 12 6 0.05 -0.08 -0.11 0.01 0.03 0.03 -0.10 0.05 0.05 13 6 0.01 -0.18 0.01 0.02 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 0.01 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.04 0.06 0.01 0.00 0.06 -0.02 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.04 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.03 -0.10 0.11 21 6 0.01 0.10 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 0.01 0.04 -0.09 0.06 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.12 0.02 -0.07 0.06 0.10 -0.01 0.03 -0.01 -0.03 25 6 -0.06 -0.02 -0.05 0.04 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 0.11 -0.06 -0.03 -0.03 -0.16 0.00 0.01 0.04 -0.09 28 6 0.12 -0.07 -0.00 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.09 -0.04 0.01 -0.06 -0.12 0.13 0.02 0.04 -0.14 30 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.05 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.03 0.13 0.05 -0.06 -0.05 -0.04 0.19 -0.03 0.05 33 1 0.09 -0.13 -0.18 0.00 0.05 0.06 -0.16 0.07 0.08 34 1 0.08 -0.00 0.10 -0.09 -0.09 -0.15 -0.27 -0.07 0.21 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.00 0.01 36 1 0.04 0.10 -0.02 -0.05 0.04 -0.14 0.01 0.09 0.04 37 1 0.10 0.01 -0.10 0.08 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.04 -0.09 0.06 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.14 -0.08 -0.03 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.12 -0.05 0.04 -0.10 -0.13 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.01 -0.01 -0.01 0.05 0.16 0.05 -0.04 -0.15 42 1 0.15 -0.23 0.07 -0.05 0.09 -0.03 -0.15 0.10 -0.07 43 1 -0.05 -0.30 -0.04 0.04 0.12 0.03 -0.03 0.14 -0.03 16 17 18 A A A Frequencies -- 187.0343 219.0902 235.3367 Red. masses -- 7.4765 7.0812 6.8754 Frc consts -- 0.1541 0.2003 0.2243 IR Inten -- 3.0495 9.7934 5.7406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.07 0.10 0.14 -0.06 -0.03 0.04 0.04 -0.13 3 9 0.01 0.07 0.04 0.01 0.08 -0.04 -0.07 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 -0.06 -0.04 -0.05 0.14 0.09 -0.04 -0.02 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.04 -0.01 -0.06 0.05 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.15 -0.00 -0.05 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.01 0.05 0.05 0.12 -0.14 -0.02 -0.04 0.10 11 6 0.04 -0.01 -0.04 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.01 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.03 -0.11 0.05 0.13 -0.13 0.00 0.09 16 6 0.07 0.01 0.04 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.05 -0.02 0.04 -0.05 0.01 0.08 -0.10 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 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 -0.12 -0.00 -0.03 0.03 -0.10 -0.03 0.06 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 0.08 -0.04 -0.06 24 6 0.17 0.00 0.04 0.01 0.12 -0.04 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.13 0.00 -0.02 0.02 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.00 -0.05 -0.01 -0.16 -0.04 -0.02 0.08 0.04 29 6 -0.11 -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 -0.07 0.02 31 6 -0.11 0.00 -0.02 0.00 -0.14 -0.05 -0.03 0.08 0.05 32 1 0.07 -0.02 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.02 0.02 0.22 -0.11 -0.12 34 1 0.09 0.01 0.04 -0.24 0.05 0.28 -0.34 0.02 0.22 35 1 0.00 -0.03 0.05 0.11 -0.00 -0.12 0.12 0.01 -0.19 36 1 -0.10 -0.01 -0.01 0.07 -0.10 -0.02 0.14 0.03 -0.02 37 1 0.54 -0.00 0.15 -0.06 0.15 0.14 0.16 -0.08 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.27 -0.04 -0.02 0.18 39 1 -0.21 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.18 0.01 0.03 -0.09 41 1 0.17 -0.00 0.03 0.00 0.18 0.08 0.02 -0.10 -0.01 42 1 0.01 0.01 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.03 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 269.8789 281.8461 287.5594 Red. masses -- 11.4466 6.1418 6.4814 Frc consts -- 0.4912 0.2875 0.3158 IR Inten -- 3.5883 4.0955 3.4333 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.18 -0.12 -0.02 0.03 -0.06 0.03 -0.05 2 9 -0.13 0.19 -0.12 -0.00 -0.02 0.00 0.00 0.03 -0.01 3 9 -0.11 0.13 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.04 4 8 0.16 0.01 0.48 -0.19 0.04 0.06 0.28 -0.08 -0.07 5 1 0.25 -0.07 -0.02 -0.21 0.18 -0.02 0.36 -0.29 -0.25 6 7 0.02 0.01 -0.10 -0.05 -0.02 -0.01 0.07 0.03 0.02 7 7 0.02 -0.05 0.03 0.11 0.04 -0.09 -0.15 -0.06 0.12 8 7 0.04 -0.10 -0.01 0.14 0.09 -0.01 -0.20 -0.12 0.02 9 7 -0.10 -0.01 0.03 0.05 0.00 0.02 0.10 0.02 0.02 10 7 0.07 -0.04 -0.15 -0.11 -0.02 -0.07 -0.10 -0.00 -0.01 11 6 -0.00 0.02 -0.02 -0.02 -0.03 -0.08 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.07 0.07 0.03 -0.10 -0.08 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.05 0.13 -0.02 0.01 0.00 0.03 -0.05 0.00 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.00 -0.00 -0.07 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.02 0.03 -0.07 -0.01 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 0.00 0.00 0.01 -0.01 19 6 -0.07 -0.01 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.00 -0.07 -0.00 -0.01 -0.00 0.00 0.02 -0.00 21 6 0.05 0.06 0.12 0.06 0.00 0.03 -0.02 -0.04 -0.03 22 6 -0.05 -0.02 0.06 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.03 0.00 0.15 0.27 0.01 0.12 0.18 0.01 0.02 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.02 -0.00 -0.10 0.00 -0.03 -0.07 -0.00 -0.02 26 6 0.06 -0.03 -0.06 -0.17 -0.02 -0.06 -0.14 -0.01 -0.03 27 6 0.01 -0.06 -0.08 0.01 -0.02 -0.02 0.00 0.00 0.00 28 6 -0.02 -0.06 -0.13 0.19 -0.00 0.01 0.14 0.02 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 -0.00 -0.05 -0.14 -0.01 -0.02 31 6 -0.00 -0.07 -0.15 0.17 -0.01 0.00 0.13 0.01 0.05 32 1 -0.04 0.08 -0.00 -0.08 -0.10 -0.12 0.12 0.13 0.17 33 1 0.10 -0.11 -0.15 0.09 0.10 0.09 -0.14 -0.13 -0.11 34 1 -0.03 -0.01 -0.05 0.02 -0.01 -0.03 -0.04 0.02 0.02 35 1 -0.06 0.01 -0.06 0.00 -0.00 -0.00 0.01 0.01 -0.02 36 1 0.02 0.06 0.19 0.19 -0.01 0.10 0.01 -0.04 -0.08 37 1 -0.00 0.04 0.21 0.46 0.02 0.19 0.28 0.01 0.04 38 1 0.10 -0.02 -0.09 -0.28 -0.03 -0.10 -0.23 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 41 1 0.09 -0.01 -0.07 -0.26 -0.01 -0.07 -0.22 -0.01 -0.04 42 1 0.16 -0.02 -0.08 -0.03 0.03 0.06 0.01 -0.02 -0.09 43 1 0.11 -0.00 0.02 0.01 0.01 -0.03 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.5443 340.8363 353.8018 Red. masses -- 9.8174 7.9570 4.4631 Frc consts -- 0.5471 0.5446 0.3292 IR Inten -- 9.1508 22.4612 16.7501 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 -0.03 -0.01 -0.00 2 9 0.00 0.02 -0.02 -0.06 0.15 -0.05 -0.07 0.05 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.30 -0.10 0.00 -0.10 -0.01 4 8 -0.06 0.01 0.32 -0.11 -0.26 0.02 -0.01 0.12 -0.15 5 1 0.02 0.07 -0.29 -0.13 -0.18 0.04 -0.08 0.22 0.18 6 7 0.01 0.01 0.03 -0.03 -0.02 0.10 0.02 0.01 0.06 7 7 -0.02 0.01 0.01 0.02 0.09 -0.09 -0.08 0.00 0.05 8 7 -0.03 0.01 0.01 -0.00 0.15 -0.02 -0.09 -0.01 0.01 9 7 0.04 -0.12 -0.19 -0.06 0.05 -0.01 -0.12 -0.01 -0.03 10 7 -0.05 0.13 0.17 0.01 -0.01 0.01 0.03 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.02 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.04 0.12 0.11 -0.07 -0.00 0.03 13 6 0.01 0.00 0.00 -0.04 -0.09 0.01 0.06 -0.01 0.02 14 6 0.02 0.03 0.02 0.01 -0.26 0.02 0.09 0.07 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 0.00 0.02 0.02 -0.06 0.03 0.03 -0.03 -0.03 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 -0.00 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.06 0.02 -0.00 -0.04 -0.04 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.04 -0.02 -0.02 20 6 -0.01 0.00 -0.02 0.06 -0.05 0.06 -0.05 -0.01 -0.00 21 6 0.08 0.01 -0.02 0.16 -0.13 -0.01 0.33 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.04 0.01 -0.01 0.00 0.00 23 6 0.08 -0.06 -0.13 0.03 0.02 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -0.03 0.01 -0.02 -0.06 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.01 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 -0.02 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 -0.03 -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 0.03 -0.03 0.00 0.03 0.02 0.01 31 6 -0.05 -0.02 0.22 -0.03 0.02 -0.01 -0.04 -0.01 -0.01 32 1 0.02 0.00 0.02 0.04 -0.15 -0.07 0.06 0.02 0.08 33 1 -0.02 0.01 0.03 -0.07 0.19 0.21 -0.10 -0.00 0.03 34 1 -0.05 -0.00 0.00 0.02 -0.06 0.03 0.08 -0.03 -0.03 35 1 0.02 -0.01 -0.03 0.06 -0.05 0.03 0.01 -0.06 -0.06 36 1 0.12 -0.01 0.13 0.41 -0.12 -0.12 0.66 -0.02 0.23 37 1 0.13 -0.05 -0.09 0.09 0.01 -0.04 0.24 -0.02 0.07 38 1 0.02 0.16 -0.13 0.02 -0.02 0.05 0.05 0.01 -0.01 39 1 0.05 -0.09 -0.12 0.01 0.03 0.04 0.04 -0.00 -0.00 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.19 0.05 -0.05 -0.01 0.06 0.02 0.02 42 1 0.02 0.00 0.01 -0.19 -0.07 0.20 0.17 -0.04 0.04 43 1 0.02 -0.00 -0.01 0.08 -0.11 -0.10 0.04 -0.09 -0.04 25 26 27 A A A Frequencies -- 372.7435 383.2567 396.3405 Red. masses -- 7.6029 3.4387 2.0708 Frc consts -- 0.6224 0.2976 0.1917 IR Inten -- 5.9330 28.7012 2.4959 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.07 -0.01 -0.18 -0.07 0.14 -0.07 0.01 -0.03 0.01 3 9 -0.08 0.04 0.18 0.01 0.08 -0.01 0.02 0.02 0.01 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.08 -0.05 -0.05 0.02 5 1 -0.02 0.06 0.05 -0.16 0.13 0.67 -0.04 -0.02 -0.14 6 7 0.01 -0.00 0.02 0.00 0.01 -0.04 -0.01 0.02 -0.04 7 7 -0.03 0.01 -0.02 0.01 -0.03 0.03 0.01 -0.04 0.07 8 7 -0.04 0.02 -0.01 0.02 -0.05 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 -0.00 -0.03 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 11 6 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.03 12 6 -0.03 0.02 0.01 0.02 -0.04 -0.04 0.03 -0.06 -0.03 13 6 0.04 -0.03 0.02 -0.01 0.08 -0.02 -0.09 0.15 -0.06 14 6 0.03 0.02 -0.00 -0.00 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.11 0.02 -0.11 -0.00 -0.01 0.04 -0.01 -0.01 0.00 16 6 -0.10 0.00 0.07 0.04 -0.13 0.05 0.02 0.02 -0.04 17 6 -0.23 -0.03 0.14 0.05 -0.14 0.03 -0.01 0.02 -0.01 18 6 -0.25 -0.03 0.22 0.06 -0.15 0.07 -0.02 0.02 0.02 19 6 0.24 -0.05 -0.23 0.03 -0.10 0.02 0.04 -0.01 -0.01 20 6 0.27 -0.00 -0.22 0.03 -0.02 0.06 0.03 -0.01 -0.00 21 6 0.03 0.01 -0.00 -0.10 0.05 -0.01 0.09 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.02 0.00 -0.00 24 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.00 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 -0.00 0.01 27 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.01 -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 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.02 0.00 -0.01 32 1 0.03 -0.02 0.00 -0.03 0.05 0.01 -0.06 0.09 0.05 33 1 -0.04 0.03 0.03 0.04 -0.06 -0.07 0.06 -0.09 -0.08 34 1 -0.08 0.00 0.10 0.13 -0.13 0.15 0.03 0.02 -0.08 35 1 -0.42 0.02 0.45 0.02 -0.19 0.09 -0.04 0.05 0.07 36 1 0.03 0.01 0.01 -0.27 0.06 -0.01 0.22 -0.04 0.02 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.07 0.00 0.01 38 1 -0.00 -0.01 0.01 -0.02 0.02 -0.04 0.01 -0.00 0.01 39 1 0.00 0.01 0.01 -0.03 -0.02 -0.03 0.04 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 -0.00 -0.05 0.03 0.00 0.04 -0.01 0.01 42 1 0.11 -0.06 0.09 -0.08 0.12 -0.18 -0.40 0.28 -0.42 43 1 0.01 -0.12 -0.04 0.04 0.22 0.08 0.11 0.57 0.15 28 29 30 A A A Frequencies -- 406.1175 441.1739 448.1305 Red. masses -- 2.8770 5.2706 6.6795 Frc consts -- 0.2796 0.6044 0.7903 IR Inten -- 0.1782 25.7239 217.4554 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.06 -0.07 0.00 -0.01 0.00 2 9 -0.00 0.00 -0.00 -0.05 -0.04 -0.04 -0.17 -0.20 -0.15 3 9 -0.00 0.00 -0.00 0.05 0.05 0.03 0.22 0.10 0.17 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.06 0.07 -0.01 0.06 5 1 0.00 -0.00 0.01 0.12 -0.08 -0.47 -0.01 -0.10 0.68 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 7 7 0.00 0.00 -0.00 0.04 -0.00 -0.03 0.00 0.01 0.00 8 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 0.01 -0.10 0.18 -0.02 0.02 -0.05 10 7 -0.00 -0.00 -0.00 0.06 0.02 -0.06 -0.03 0.00 0.02 11 6 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.03 0.00 -0.02 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.02 -0.03 0.03 -0.01 -0.02 -0.00 14 6 -0.00 0.00 -0.00 -0.06 0.01 0.05 -0.00 -0.00 0.01 15 6 0.00 -0.00 -0.00 -0.05 0.01 0.06 -0.04 0.08 -0.00 16 6 -0.00 -0.00 0.00 0.03 0.03 -0.05 -0.06 0.14 -0.09 17 6 0.00 -0.00 0.00 -0.03 -0.02 -0.05 -0.12 -0.02 -0.23 18 6 0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.02 0.02 -0.08 19 6 -0.00 -0.00 0.00 0.05 -0.06 -0.02 -0.02 -0.14 0.10 20 6 -0.00 0.00 0.00 0.02 0.01 0.06 0.08 0.09 0.17 21 6 -0.01 0.00 -0.00 -0.08 -0.01 0.10 0.04 0.01 -0.01 22 6 0.01 0.00 0.00 0.01 0.00 0.14 -0.01 0.00 -0.03 23 6 -0.00 -0.00 -0.00 0.08 -0.15 0.01 -0.03 0.02 -0.00 24 6 -0.00 -0.00 -0.00 -0.06 -0.14 0.10 0.03 0.01 -0.02 25 6 0.01 0.00 0.00 -0.14 0.12 -0.02 0.07 -0.01 0.00 26 6 -0.20 -0.02 -0.04 0.01 0.10 -0.07 -0.00 -0.01 0.00 27 6 0.20 0.02 0.04 0.09 0.00 -0.04 -0.04 -0.00 -0.01 28 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.03 0.02 0.01 0.02 29 6 -0.20 -0.02 -0.05 0.05 0.08 0.07 -0.04 -0.02 -0.02 30 6 0.20 0.02 0.05 -0.01 0.17 0.01 0.00 -0.03 -0.01 31 6 0.00 -0.00 -0.00 -0.11 -0.14 -0.04 0.06 0.03 0.03 32 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.05 -0.00 -0.01 0.00 33 1 -0.00 0.00 0.00 0.05 0.01 -0.02 -0.00 0.01 0.02 34 1 0.00 -0.00 0.01 0.08 0.02 -0.11 -0.03 0.13 0.09 35 1 0.00 -0.01 -0.00 -0.03 0.04 0.06 0.06 0.23 -0.00 36 1 -0.02 0.00 -0.00 -0.12 -0.00 0.08 0.06 0.01 0.00 37 1 0.02 -0.00 0.00 0.15 -0.25 -0.10 -0.05 0.04 0.01 38 1 -0.46 -0.05 -0.10 0.11 0.13 -0.16 -0.04 -0.02 0.01 39 1 0.42 0.04 0.09 0.20 -0.02 -0.05 -0.10 -0.01 -0.02 40 1 -0.45 -0.05 -0.10 0.14 0.08 0.20 -0.09 -0.02 -0.05 41 1 0.43 0.04 0.10 0.06 0.21 0.06 -0.04 -0.03 -0.02 42 1 0.01 -0.01 0.01 0.06 -0.07 0.11 0.03 -0.05 0.05 43 1 -0.01 -0.02 -0.00 -0.09 -0.13 -0.01 -0.05 -0.08 -0.02 31 32 33 A A A Frequencies -- 458.9421 460.1575 484.6368 Red. masses -- 2.2713 2.3728 5.2180 Frc consts -- 0.2819 0.2960 0.7221 IR Inten -- 16.5542 8.9216 9.6898 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 -0.04 -0.04 -0.01 -0.00 0.01 0.02 -0.01 2 9 0.04 0.00 0.05 0.02 -0.01 0.02 0.01 -0.02 -0.01 3 9 -0.05 -0.05 -0.03 -0.01 -0.01 0.00 -0.03 0.03 0.02 4 8 0.03 -0.06 0.00 0.03 -0.03 0.03 -0.08 0.02 -0.03 5 1 -0.09 -0.10 0.87 -0.08 -0.07 0.82 -0.08 0.16 -0.16 6 7 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.00 7 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.04 -0.04 0.04 0.05 0.01 -0.02 -0.03 -0.05 0.06 10 7 -0.03 0.01 -0.02 0.06 0.01 0.03 -0.00 -0.00 -0.04 11 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 12 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 13 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.05 0.04 0.00 -0.02 -0.01 0.06 -0.01 -0.01 15 6 -0.01 -0.01 0.01 0.03 -0.00 -0.05 0.24 -0.06 -0.21 16 6 0.02 0.03 -0.03 -0.02 0.01 0.01 -0.16 0.01 0.11 17 6 0.02 0.06 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.01 18 6 -0.06 0.07 -0.01 -0.00 0.03 -0.02 0.10 0.02 -0.10 19 6 0.01 0.02 -0.05 -0.04 0.02 0.03 -0.20 -0.04 0.24 20 6 -0.02 -0.01 -0.05 0.02 0.00 -0.03 0.18 -0.07 -0.13 21 6 0.03 -0.02 0.04 -0.02 0.01 -0.04 -0.01 0.01 0.01 22 6 -0.04 0.01 0.03 0.07 0.01 -0.01 -0.01 0.01 0.03 23 6 -0.03 -0.06 -0.02 0.09 0.01 0.02 -0.02 -0.07 0.01 24 6 0.02 -0.06 0.04 -0.03 0.01 -0.03 -0.01 -0.06 0.05 25 6 0.09 0.05 0.02 -0.15 -0.03 -0.05 0.02 0.04 0.03 26 6 0.01 0.04 -0.03 -0.01 -0.01 -0.00 0.01 0.03 0.00 27 6 -0.05 -0.00 -0.04 0.10 0.01 0.02 -0.02 -0.00 -0.01 28 6 0.03 -0.00 0.00 -0.05 -0.00 -0.00 0.01 -0.01 -0.01 29 6 -0.06 0.02 0.01 0.10 -0.01 0.01 -0.03 0.03 0.01 30 6 -0.00 0.06 0.00 -0.01 -0.03 -0.01 0.00 0.06 0.01 31 6 0.09 -0.04 0.03 -0.16 0.00 -0.02 0.04 -0.05 -0.01 32 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.02 33 1 0.01 0.01 0.01 -0.01 0.01 0.01 -0.04 -0.02 -0.02 34 1 -0.01 0.03 0.02 -0.08 0.01 0.13 -0.49 0.02 0.27 35 1 -0.12 0.06 0.06 -0.01 0.03 -0.02 0.24 0.05 -0.23 36 1 0.05 -0.01 0.01 -0.11 0.02 -0.07 -0.04 0.01 -0.01 37 1 -0.03 -0.10 -0.08 0.14 0.02 0.05 -0.01 -0.11 -0.05 38 1 -0.04 0.04 -0.07 0.07 -0.00 0.03 -0.00 0.04 -0.04 39 1 -0.13 -0.03 -0.07 0.24 0.02 0.05 -0.05 -0.00 -0.01 40 1 -0.15 0.01 0.02 0.24 0.01 0.03 -0.07 0.02 0.05 41 1 -0.06 0.07 0.00 0.09 -0.02 0.01 -0.02 0.06 0.01 42 1 -0.09 0.01 -0.02 -0.04 0.00 -0.01 -0.05 0.11 -0.13 43 1 0.04 0.05 0.01 0.00 0.01 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 535.5126 540.1478 554.0395 Red. masses -- 6.2805 7.9663 6.1883 Frc consts -- 1.0612 1.3694 1.1192 IR Inten -- 598.2161 52.7039 7.1704 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.04 -0.02 0.15 0.13 -0.07 -0.04 -0.01 2 9 -0.05 0.05 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.04 3 9 0.09 -0.05 0.10 0.04 -0.03 0.05 -0.02 0.04 -0.00 4 8 0.05 -0.10 0.06 0.01 -0.05 0.02 0.07 0.03 -0.02 5 1 0.08 -0.26 0.09 0.07 -0.13 -0.20 0.13 -0.19 -0.05 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.02 0.01 0.00 0.01 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.00 -0.06 0.04 -0.14 0.01 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.12 0.24 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.10 -0.03 -0.03 -0.05 -0.01 -0.01 -0.17 -0.04 -0.03 14 6 -0.08 -0.03 -0.06 -0.04 -0.02 -0.02 -0.15 0.06 -0.06 15 6 0.01 0.17 -0.10 0.01 0.09 -0.05 -0.06 -0.03 -0.03 16 6 0.04 -0.07 0.09 0.02 -0.03 0.06 -0.03 -0.05 -0.01 17 6 0.06 -0.15 0.03 0.05 -0.08 0.00 0.08 -0.01 -0.04 18 6 0.03 -0.16 0.02 0.02 -0.09 0.01 0.03 -0.00 0.06 19 6 -0.15 0.28 -0.05 -0.09 0.14 -0.02 0.01 -0.00 0.07 20 6 -0.01 0.23 -0.13 0.01 0.11 -0.08 0.08 -0.03 -0.05 21 6 0.04 -0.07 -0.02 0.02 -0.04 0.00 0.03 0.09 0.02 22 6 -0.03 -0.02 -0.02 -0.05 0.01 0.02 0.36 0.03 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.14 0.05 0.10 -0.00 0.02 24 6 -0.02 0.03 0.04 0.01 -0.12 -0.05 -0.16 0.01 -0.05 25 6 -0.02 0.04 0.10 0.06 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.10 0.05 0.03 -0.21 0.10 0.00 0.02 27 6 -0.02 -0.02 0.09 0.03 0.05 -0.20 -0.09 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.06 -0.11 -0.01 -0.02 29 6 -0.02 0.06 0.06 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.16 0.09 -0.00 0.02 31 6 0.03 -0.03 -0.11 -0.04 0.00 0.26 0.24 0.05 0.05 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.02 33 1 0.04 0.01 0.02 0.03 0.00 0.01 0.09 0.01 0.02 34 1 0.13 -0.07 0.32 0.02 -0.03 0.18 -0.17 -0.05 0.08 35 1 -0.02 -0.40 -0.12 -0.04 -0.22 -0.04 -0.04 0.00 0.14 36 1 0.25 -0.08 0.00 0.17 -0.05 0.03 -0.16 0.10 -0.03 37 1 0.07 -0.00 -0.04 0.01 -0.18 -0.00 0.24 0.01 0.08 38 1 -0.02 -0.00 0.06 0.05 0.02 -0.15 0.26 0.02 0.06 39 1 -0.05 0.05 0.14 0.07 -0.08 -0.31 -0.01 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.08 -0.28 0.01 -0.01 -0.01 41 1 -0.02 0.04 0.05 0.04 -0.05 -0.12 0.24 0.02 0.05 42 1 -0.14 -0.03 0.00 -0.07 -0.01 -0.00 -0.02 -0.10 0.12 43 1 -0.12 -0.03 -0.01 -0.06 -0.01 -0.00 -0.36 -0.20 -0.03 37 38 39 A A A Frequencies -- 560.7143 574.8141 579.3976 Red. masses -- 3.7053 6.8684 3.7067 Frc consts -- 0.6864 1.3371 0.7331 IR Inten -- 54.6227 17.4390 55.0424 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.00 0.01 0.04 -0.01 0.02 -0.00 -0.00 2 9 -0.00 0.00 0.05 -0.01 0.01 0.00 -0.02 0.01 0.00 3 9 -0.04 0.02 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 4 8 0.05 0.05 -0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 0.10 -0.12 -0.11 -0.02 0.04 -0.04 -0.03 0.06 -0.02 6 7 -0.02 -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 -0.02 -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 0.05 0.03 0.01 0.04 -0.03 0.01 0.11 0.02 0.01 10 7 0.04 0.00 0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.04 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 13 6 -0.12 -0.03 -0.01 0.04 0.01 0.02 0.06 0.01 0.02 14 6 -0.09 0.05 0.01 0.03 -0.01 0.04 0.05 -0.02 0.03 15 6 -0.07 -0.03 0.03 0.01 0.02 0.04 -0.01 0.01 0.05 16 6 -0.06 -0.01 0.02 -0.00 0.03 0.03 -0.01 0.03 0.03 17 6 0.20 0.00 -0.17 0.05 -0.00 -0.05 0.08 0.00 -0.08 18 6 -0.01 0.01 0.06 -0.03 -0.01 -0.02 -0.04 0.00 -0.01 19 6 -0.01 -0.04 0.06 -0.03 -0.02 -0.02 -0.01 -0.02 -0.03 20 6 0.13 -0.05 -0.09 0.01 0.01 -0.02 0.01 0.01 -0.01 21 6 0.06 0.05 0.06 -0.03 -0.04 0.02 -0.02 -0.03 -0.01 22 6 -0.16 0.03 -0.04 -0.05 -0.05 0.01 -0.16 -0.01 -0.04 23 6 -0.04 0.03 -0.02 0.00 -0.02 0.01 -0.00 0.03 -0.00 24 6 0.05 0.02 0.01 0.00 -0.02 0.00 0.02 0.02 -0.00 25 6 0.03 0.00 0.00 -0.05 0.11 -0.07 -0.17 -0.04 -0.02 26 6 -0.04 -0.01 -0.01 0.01 0.11 -0.04 0.04 -0.02 0.02 27 6 0.03 0.00 0.00 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 0.06 0.01 0.02 -0.06 -0.16 0.05 -0.21 0.01 -0.06 29 6 0.03 -0.00 0.00 0.00 -0.23 0.04 -0.02 0.05 -0.01 30 6 -0.04 -0.01 -0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 -0.11 0.00 -0.02 0.07 0.51 -0.16 0.23 -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 -0.38 -0.01 0.22 -0.06 0.03 0.08 -0.10 0.03 0.10 35 1 -0.30 0.02 0.38 -0.12 -0.02 0.06 -0.18 -0.01 0.14 36 1 0.35 0.03 0.14 -0.03 -0.05 0.05 0.10 -0.04 0.03 37 1 -0.05 0.05 0.01 -0.00 -0.05 -0.03 -0.04 0.04 0.00 38 1 -0.13 -0.02 -0.03 0.17 0.15 -0.20 0.42 0.01 0.15 39 1 -0.03 -0.01 -0.01 0.14 -0.34 0.01 0.34 0.11 0.09 40 1 -0.04 -0.01 -0.01 0.07 -0.26 0.23 0.33 0.09 0.04 41 1 -0.13 -0.02 -0.03 0.09 0.25 0.09 0.43 -0.02 0.09 42 1 0.00 -0.08 0.10 0.01 0.03 -0.02 0.03 0.03 -0.03 43 1 -0.24 -0.15 -0.02 0.09 0.05 0.02 0.12 0.06 0.01 40 41 42 A A A Frequencies -- 588.3941 600.9476 630.3911 Red. masses -- 3.9669 7.7628 8.3176 Frc consts -- 0.8092 1.6517 1.9475 IR Inten -- 171.4406 5.4269 945.2427 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.04 -0.03 -0.02 0.16 0.08 0.00 -0.15 -0.03 2 9 -0.04 0.04 0.01 -0.02 -0.09 0.01 -0.11 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.06 -0.05 -0.05 0.03 -0.06 4 8 -0.06 -0.03 0.00 -0.03 0.05 0.08 -0.05 -0.08 -0.05 5 1 -0.07 0.13 -0.19 -0.04 0.12 0.07 -0.10 0.09 0.05 6 7 0.02 0.00 0.00 0.01 0.02 0.06 0.06 -0.00 -0.00 7 7 -0.03 -0.00 -0.01 -0.07 0.01 0.04 -0.09 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.07 0.01 -0.05 0.02 -0.21 -0.10 -0.05 0.14 0.15 10 7 0.02 0.01 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.00 0.00 0.00 0.02 0.06 0.02 -0.00 -0.01 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.00 -0.04 13 6 0.12 0.03 0.03 0.09 -0.01 -0.10 0.17 0.03 0.09 14 6 0.09 -0.04 0.06 0.08 0.04 -0.20 0.07 -0.07 0.06 15 6 -0.01 0.05 0.13 -0.11 -0.05 -0.04 -0.04 -0.05 -0.01 16 6 -0.01 0.08 0.09 -0.11 -0.10 -0.05 -0.07 -0.11 -0.04 17 6 0.18 -0.01 -0.17 0.10 -0.02 -0.12 0.03 -0.04 -0.09 18 6 -0.11 -0.03 -0.03 0.09 0.04 0.18 0.14 0.06 0.20 19 6 -0.05 -0.05 -0.08 0.17 0.14 0.03 0.13 0.39 0.06 20 6 0.01 0.04 -0.05 -0.06 -0.01 0.08 -0.05 0.03 -0.02 21 6 -0.07 -0.08 -0.01 0.06 0.00 -0.21 -0.05 0.04 0.07 22 6 0.19 -0.08 0.06 0.04 -0.07 -0.17 0.01 0.16 0.15 23 6 0.03 0.04 0.01 -0.02 -0.13 0.08 0.02 0.03 -0.08 24 6 -0.03 0.02 -0.02 -0.01 -0.12 0.01 -0.00 0.04 0.03 25 6 0.05 -0.01 0.02 -0.01 0.03 0.03 0.01 -0.00 -0.02 26 6 -0.00 -0.02 0.01 -0.02 0.05 0.08 0.02 -0.02 -0.07 27 6 -0.00 0.02 -0.01 -0.02 -0.01 0.09 0.02 -0.01 -0.08 28 6 0.06 0.02 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.02 -0.00 -0.01 0.02 0.04 0.01 -0.01 -0.02 30 6 -0.01 -0.02 0.01 -0.01 0.05 0.02 0.01 -0.00 -0.02 31 6 -0.06 -0.05 -0.00 0.02 -0.05 -0.05 -0.01 0.06 0.03 32 1 0.02 0.00 0.01 0.03 0.02 0.06 0.03 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.15 0.00 0.04 -0.28 -0.02 -0.09 34 1 -0.21 0.08 0.25 -0.24 -0.10 0.02 -0.17 -0.11 0.03 35 1 -0.41 -0.08 0.25 -0.10 0.09 0.42 0.07 0.06 0.27 36 1 -0.42 -0.07 -0.08 0.09 -0.01 -0.14 -0.09 0.07 -0.10 37 1 -0.00 0.04 0.00 0.02 -0.24 -0.06 -0.01 0.08 -0.01 38 1 -0.13 -0.04 0.01 -0.03 0.05 0.06 0.02 -0.02 -0.09 39 1 -0.13 0.03 -0.01 -0.04 0.02 0.11 0.02 -0.04 -0.11 40 1 -0.11 0.02 -0.05 -0.03 0.01 0.10 -0.00 -0.01 -0.04 41 1 -0.11 -0.05 -0.03 -0.02 0.06 0.02 -0.00 0.00 -0.02 42 1 0.03 0.07 -0.06 0.16 -0.03 -0.06 0.02 0.09 -0.03 43 1 0.23 0.13 0.03 -0.00 -0.06 -0.08 0.32 0.17 0.09 43 44 45 A A A Frequencies -- 647.4087 657.2485 661.1401 Red. masses -- 6.4875 3.9212 6.9260 Frc consts -- 1.6021 0.9980 1.7837 IR Inten -- 246.2756 68.4143 33.1487 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.05 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.04 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -0.01 0.06 0.02 0.01 0.02 0.02 -0.00 0.02 4 8 -0.02 -0.10 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.00 5 1 0.00 -0.07 -0.21 0.03 -0.10 0.05 -0.01 0.01 -0.07 6 7 0.02 0.01 0.05 0.15 -0.00 -0.00 -0.05 0.01 0.02 7 7 -0.06 0.01 0.01 -0.16 -0.02 -0.07 0.04 0.01 0.04 8 7 0.08 0.00 0.00 0.27 0.02 0.09 -0.07 -0.01 -0.04 9 7 -0.05 0.02 0.07 0.06 -0.02 -0.00 0.01 -0.04 0.05 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 0.03 12 6 -0.07 -0.00 0.02 -0.19 -0.01 -0.08 0.05 0.00 0.04 13 6 0.01 -0.03 -0.08 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -0.06 -0.10 -0.07 0.02 -0.02 0.05 -0.02 -0.05 15 6 0.03 0.02 0.00 -0.02 0.01 -0.01 0.02 0.00 -0.01 16 6 -0.00 0.05 0.05 0.01 0.00 -0.01 -0.01 0.01 0.02 17 6 0.06 -0.00 -0.02 -0.01 0.01 0.02 0.03 -0.00 -0.02 18 6 -0.10 -0.04 -0.07 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.03 -0.11 -0.10 -0.02 -0.07 -0.00 0.01 -0.04 -0.04 20 6 -0.08 0.04 0.06 0.02 -0.01 -0.00 -0.05 0.01 0.04 21 6 0.04 0.27 -0.16 0.00 -0.01 0.01 0.01 0.10 -0.08 22 6 0.02 0.33 -0.04 -0.03 -0.03 -0.02 -0.00 0.12 -0.03 23 6 -0.01 -0.10 0.01 0.01 -0.00 0.01 0.00 -0.10 0.01 24 6 0.05 -0.09 0.04 -0.09 -0.00 -0.03 -0.01 -0.06 0.01 25 6 -0.01 0.04 -0.02 0.01 -0.01 0.01 0.01 -0.07 0.02 26 6 -0.03 0.12 0.05 0.04 -0.05 -0.02 0.07 -0.23 -0.18 27 6 -0.01 -0.02 0.10 -0.01 0.01 -0.05 0.06 0.03 -0.28 28 6 -0.01 -0.04 0.01 0.02 0.02 0.00 0.01 0.06 -0.02 29 6 0.02 -0.07 -0.05 -0.03 0.04 0.03 -0.07 0.20 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.07 -0.06 -0.06 0.31 31 6 0.00 -0.07 0.02 -0.00 0.04 -0.02 -0.00 0.24 -0.10 32 1 0.00 -0.00 0.03 -0.05 -0.01 -0.05 0.02 0.00 0.04 33 1 -0.21 0.01 0.01 -0.71 -0.06 -0.23 0.19 0.03 0.10 34 1 -0.03 0.05 0.07 0.02 0.00 -0.01 -0.05 0.02 0.04 35 1 -0.21 -0.10 0.00 0.00 -0.02 -0.05 -0.09 -0.03 0.03 36 1 0.11 0.30 -0.43 0.16 -0.02 0.08 0.03 0.11 -0.18 37 1 -0.14 -0.09 0.01 0.20 -0.02 0.05 0.01 -0.14 -0.04 38 1 0.00 0.13 0.01 -0.03 -0.05 -0.02 0.04 -0.24 -0.12 39 1 0.03 -0.05 0.07 -0.09 0.01 -0.06 0.03 0.06 -0.25 40 1 0.04 -0.08 0.01 -0.10 0.03 0.01 -0.08 0.21 0.16 41 1 0.03 0.10 -0.07 -0.05 -0.03 0.05 -0.07 -0.09 0.28 42 1 -0.09 0.00 -0.11 -0.04 0.01 0.16 -0.00 -0.01 -0.11 43 1 0.05 0.07 -0.02 -0.16 -0.01 0.15 0.07 0.01 -0.08 46 47 48 A A A Frequencies -- 670.0742 688.8624 710.5208 Red. masses -- 3.6069 3.5344 5.0010 Frc consts -- 0.9542 0.9882 1.4875 IR Inten -- 2.8812 29.7425 51.9157 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 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 0.01 4 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 0.02 -0.02 -0.04 -0.01 0.02 -0.01 -0.03 0.02 0.02 6 7 0.04 0.00 0.01 0.24 0.02 0.07 -0.00 0.01 0.03 7 7 -0.03 -0.00 -0.01 0.23 0.02 0.06 -0.01 0.01 0.02 8 7 0.07 0.01 0.02 -0.09 -0.01 -0.03 0.02 -0.00 -0.02 9 7 -0.20 -0.02 -0.06 0.01 -0.00 0.00 0.04 -0.03 -0.02 10 7 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.26 -0.01 -0.06 -0.00 0.01 0.02 12 6 -0.05 -0.00 -0.01 -0.10 -0.00 -0.01 -0.01 -0.01 0.02 13 6 -0.05 -0.01 -0.01 0.00 -0.01 -0.02 0.06 -0.01 -0.07 14 6 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.04 -0.03 0.02 15 6 -0.03 0.00 0.01 0.01 -0.00 0.00 -0.22 0.02 0.28 16 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.07 0.03 -0.01 17 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.07 0.00 0.06 18 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.08 0.02 -0.06 19 6 -0.02 0.01 0.02 0.00 0.01 -0.00 -0.11 0.05 0.12 20 6 0.04 -0.00 -0.04 -0.01 0.00 0.01 0.26 -0.04 -0.25 21 6 0.06 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.08 -0.06 22 6 0.08 -0.03 0.02 -0.00 0.00 -0.00 -0.01 0.06 -0.06 23 6 -0.04 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.00 24 6 0.33 0.00 0.08 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 27 6 0.07 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 28 6 -0.09 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 6 0.05 0.03 0.03 -0.00 -0.00 -0.00 -0.01 0.00 0.02 30 6 -0.08 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.03 31 6 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 32 1 -0.05 -0.00 -0.01 -0.81 -0.06 -0.20 0.00 0.00 0.02 33 1 -0.18 -0.01 -0.05 -0.30 -0.01 -0.05 -0.04 0.00 0.03 34 1 0.05 -0.01 -0.04 -0.00 0.01 0.01 0.63 0.02 -0.39 35 1 0.04 -0.01 -0.03 -0.00 0.01 0.01 0.07 0.03 -0.04 36 1 -0.14 -0.00 0.01 -0.02 0.00 -0.01 -0.13 0.09 -0.16 37 1 -0.64 0.00 -0.18 0.02 -0.00 0.01 0.04 -0.05 -0.00 38 1 0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 39 1 0.34 0.04 0.05 -0.01 -0.00 -0.00 -0.05 0.01 0.00 40 1 0.31 0.05 0.09 -0.01 -0.00 -0.00 -0.05 0.00 0.01 41 1 0.09 0.01 0.05 -0.00 -0.00 -0.00 -0.01 0.01 0.03 42 1 -0.03 -0.02 0.04 0.01 -0.01 -0.06 0.07 -0.01 -0.07 43 1 -0.10 -0.03 0.01 0.03 0.00 -0.03 0.08 -0.00 -0.07 49 50 51 A A A Frequencies -- 736.3744 746.1372 750.5920 Red. masses -- 6.7222 3.3504 6.3950 Frc consts -- 2.1476 1.0990 2.1228 IR Inten -- 76.6617 5.0431 86.5897 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.06 -0.00 0.00 -0.00 -0.01 0.02 0.04 2 9 -0.10 -0.06 -0.11 -0.01 -0.01 -0.01 0.06 0.03 0.07 3 9 -0.13 -0.12 -0.12 -0.02 -0.02 -0.02 0.14 0.12 0.13 4 8 0.01 -0.07 -0.06 0.01 0.01 0.01 -0.02 -0.05 -0.06 5 1 0.03 -0.13 -0.12 0.01 -0.01 -0.00 -0.04 0.02 -0.01 6 7 0.01 -0.03 -0.09 -0.00 0.00 0.01 0.02 -0.03 -0.09 7 7 0.03 -0.02 -0.06 -0.01 0.00 0.00 0.05 -0.03 -0.05 8 7 -0.05 0.01 0.06 0.02 -0.00 -0.00 -0.12 0.01 0.05 9 7 0.02 -0.09 -0.12 -0.03 0.01 -0.00 -0.00 -0.06 -0.09 10 7 0.01 -0.02 -0.05 0.02 0.00 0.01 0.02 -0.01 -0.04 11 6 0.02 -0.03 -0.08 -0.00 0.00 0.01 0.01 -0.03 -0.08 12 6 0.02 0.03 -0.06 -0.00 -0.00 0.01 0.03 0.03 -0.06 13 6 -0.14 0.02 0.24 -0.03 -0.01 -0.03 0.07 0.07 0.30 14 6 -0.03 -0.04 0.12 0.00 0.00 -0.01 -0.00 -0.04 0.13 15 6 0.19 0.08 0.06 0.03 0.02 -0.00 -0.12 -0.12 -0.03 16 6 0.10 0.19 0.13 0.01 0.03 0.02 -0.09 -0.21 -0.10 17 6 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 18 6 0.06 0.00 0.07 0.01 -0.00 0.02 -0.08 0.03 -0.08 19 6 0.07 0.02 0.04 0.01 -0.01 0.01 -0.07 0.09 -0.06 20 6 -0.01 0.01 0.07 0.00 0.01 0.02 -0.05 -0.02 -0.08 21 6 0.01 0.20 -0.01 0.02 -0.01 0.01 0.01 0.12 0.02 22 6 0.05 0.03 -0.12 -0.02 -0.01 -0.00 0.03 0.00 -0.07 23 6 -0.01 -0.05 0.01 0.05 0.01 0.01 0.01 -0.03 -0.01 24 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.05 -0.02 -0.05 25 6 0.03 -0.01 -0.03 -0.24 -0.02 -0.05 -0.06 -0.02 -0.05 26 6 -0.02 0.04 0.03 0.11 0.01 0.02 0.02 0.04 0.03 27 6 -0.00 0.04 0.04 -0.13 -0.02 -0.03 -0.04 0.03 0.02 28 6 -0.03 0.01 0.02 0.24 0.02 0.05 0.06 0.02 0.03 29 6 -0.00 -0.01 0.06 -0.12 -0.01 -0.03 -0.04 -0.02 0.03 30 6 -0.02 -0.03 0.06 0.12 0.01 0.03 0.02 -0.03 0.05 31 6 0.02 -0.02 -0.04 -0.07 -0.00 -0.01 -0.01 -0.02 -0.04 32 1 0.01 -0.01 -0.08 0.00 -0.00 0.01 -0.02 -0.00 -0.07 33 1 0.08 -0.01 -0.12 -0.03 0.00 0.01 0.19 -0.01 -0.11 34 1 0.15 0.19 0.28 0.01 0.03 0.06 -0.20 -0.21 -0.28 35 1 0.08 0.09 0.12 0.02 0.02 0.02 -0.11 -0.09 -0.14 36 1 0.17 0.20 -0.00 -0.06 -0.01 0.01 0.17 0.12 -0.00 37 1 0.01 -0.07 -0.01 -0.50 0.02 -0.13 -0.15 -0.03 -0.06 38 1 -0.06 0.03 0.09 0.42 0.04 0.09 0.10 0.04 0.10 39 1 0.02 0.05 0.04 -0.26 -0.03 -0.06 -0.07 0.03 0.01 40 1 0.03 -0.00 0.05 -0.29 -0.03 -0.07 -0.07 -0.02 0.01 41 1 -0.05 0.01 0.09 0.38 0.03 0.08 0.09 0.02 0.10 42 1 -0.30 0.07 0.19 -0.02 -0.02 -0.02 -0.02 0.11 0.23 43 1 -0.03 0.14 0.27 -0.04 -0.01 -0.03 0.17 0.11 0.27 52 53 54 A A A Frequencies -- 786.2290 806.2102 811.2420 Red. masses -- 6.9543 2.8640 1.8591 Frc consts -- 2.5328 1.0968 0.7209 IR Inten -- 12.2282 149.8844 109.0905 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.02 -0.00 0.00 0.01 0.00 2 9 0.01 0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 3 9 -0.00 -0.00 -0.01 -0.03 -0.02 -0.02 0.01 0.01 0.01 4 8 0.00 0.04 0.02 -0.00 0.04 0.05 -0.00 -0.03 -0.03 5 1 0.01 0.03 0.01 -0.00 0.04 0.06 0.00 -0.03 -0.04 6 7 -0.00 0.01 0.02 0.01 -0.01 -0.04 -0.01 0.01 0.03 7 7 -0.01 0.01 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.01 8 7 0.03 -0.00 -0.02 -0.07 0.01 0.03 0.04 -0.00 -0.02 9 7 -0.01 0.15 0.05 -0.05 0.06 0.04 -0.01 -0.04 -0.03 10 7 0.05 -0.06 -0.18 0.00 0.00 0.01 0.01 -0.00 -0.00 11 6 -0.01 0.01 0.02 0.00 -0.02 -0.03 -0.00 0.01 0.02 12 6 -0.00 -0.01 0.01 -0.00 0.01 -0.03 0.00 -0.01 0.02 13 6 0.01 -0.01 -0.08 0.04 0.08 0.14 -0.00 -0.04 -0.08 14 6 -0.01 0.01 -0.01 -0.01 0.01 -0.10 0.00 -0.00 0.05 15 6 -0.00 0.01 -0.02 -0.05 0.06 -0.02 0.03 -0.03 0.01 16 6 0.00 -0.00 -0.01 -0.04 0.04 0.01 0.02 -0.02 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 18 6 -0.00 -0.01 0.01 0.04 -0.03 0.01 -0.02 0.01 -0.00 19 6 0.01 -0.01 0.00 0.00 -0.06 0.02 -0.00 0.03 -0.01 20 6 -0.00 0.00 0.01 0.04 0.02 0.01 -0.02 -0.01 -0.01 21 6 -0.02 -0.13 0.04 -0.01 -0.14 -0.13 -0.02 0.08 0.06 22 6 -0.02 0.03 0.09 0.05 0.07 0.04 0.02 -0.04 -0.01 23 6 0.01 -0.09 -0.06 -0.12 -0.04 -0.03 -0.15 0.03 -0.03 24 6 0.04 -0.04 -0.13 0.09 -0.03 0.04 0.09 0.01 0.02 25 6 0.05 -0.07 -0.19 -0.03 -0.00 0.00 -0.03 -0.00 -0.01 26 6 -0.03 0.31 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 0.04 -0.00 0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 -0.02 0.01 -0.01 -0.03 -0.01 -0.00 30 6 -0.02 -0.22 0.19 -0.01 0.02 -0.01 -0.01 -0.01 0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 0.00 -0.02 -0.00 -0.01 32 1 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 33 1 -0.04 -0.00 0.03 0.14 -0.02 -0.05 -0.08 0.01 0.03 34 1 -0.09 -0.00 0.06 0.27 0.04 -0.13 -0.14 -0.01 0.07 35 1 0.04 -0.00 -0.03 -0.04 0.01 0.12 0.02 -0.01 -0.06 36 1 -0.08 -0.13 0.03 0.36 -0.15 -0.16 -0.09 0.08 0.10 37 1 -0.00 -0.02 0.04 0.61 -0.06 0.16 0.84 0.01 0.24 38 1 -0.10 0.27 0.27 0.14 0.01 0.00 0.15 0.02 0.05 39 1 0.01 0.11 -0.15 0.05 -0.01 0.00 0.06 0.01 0.01 40 1 0.02 -0.18 -0.03 0.07 0.02 0.03 0.10 0.00 0.02 41 1 -0.11 0.04 0.41 0.16 0.03 0.02 0.20 0.01 0.05 42 1 0.07 -0.03 -0.06 0.11 0.06 0.19 -0.04 -0.03 -0.11 43 1 -0.02 -0.05 -0.09 -0.06 -0.02 0.13 0.05 0.01 -0.07 55 56 57 A A A Frequencies -- 844.0156 847.2752 852.3321 Red. masses -- 1.6144 1.3317 4.4327 Frc consts -- 0.6776 0.5632 1.8973 IR Inten -- 86.6270 28.7271 886.5202 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.00 0.06 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.06 -0.03 -0.05 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.04 0.04 4 8 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.17 0.03 5 1 -0.01 0.05 0.02 -0.00 -0.03 0.00 0.02 0.29 -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 0.07 0.03 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 0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 6 -0.05 -0.03 -0.01 0.02 0.01 -0.00 -0.18 -0.06 0.02 14 6 0.04 -0.00 0.00 -0.01 0.00 0.00 0.10 -0.06 -0.03 15 6 0.05 -0.01 -0.05 -0.01 0.01 -0.01 0.11 -0.12 0.13 16 6 -0.13 -0.02 0.11 -0.00 0.00 -0.01 0.05 -0.04 0.08 17 6 0.04 0.00 -0.04 -0.01 -0.00 0.00 0.07 0.04 0.00 18 6 0.02 0.03 -0.04 0.01 -0.01 0.00 -0.11 0.08 -0.03 19 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.09 -0.03 20 6 -0.02 0.00 0.01 0.00 0.01 0.00 -0.05 -0.09 -0.04 21 6 0.00 0.03 0.03 -0.01 0.01 0.00 0.05 -0.13 -0.05 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.01 23 6 -0.01 0.02 0.03 0.01 0.00 0.02 0.02 -0.08 -0.15 24 6 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.01 -0.01 -0.06 25 6 0.00 0.00 -0.00 0.05 0.00 0.01 0.01 -0.00 -0.01 26 6 -0.00 0.02 -0.01 -0.10 -0.01 -0.02 -0.02 -0.04 0.01 27 6 0.00 0.02 -0.01 -0.08 -0.00 -0.02 -0.03 -0.04 0.04 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 0.01 -0.01 -0.01 29 6 0.00 -0.02 0.00 0.05 -0.00 0.01 0.01 0.06 0.01 30 6 0.00 -0.02 0.01 0.04 -0.00 0.01 0.02 0.06 -0.01 31 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 33 1 -0.07 0.01 -0.00 0.01 -0.00 0.00 -0.08 0.01 -0.04 34 1 0.71 -0.04 -0.55 -0.00 0.00 0.01 -0.02 -0.04 -0.02 35 1 -0.23 0.03 0.23 -0.00 -0.00 0.02 0.08 0.02 -0.29 36 1 -0.07 0.02 0.06 0.04 0.01 0.02 -0.33 -0.10 -0.25 37 1 0.01 0.04 0.05 -0.02 0.02 0.03 0.19 -0.16 -0.21 38 1 0.00 0.01 0.01 0.61 0.07 0.14 0.17 -0.01 0.02 39 1 0.01 0.00 -0.02 0.59 0.06 0.13 0.15 0.01 0.11 40 1 0.01 -0.02 -0.02 -0.32 -0.04 -0.08 -0.15 0.03 0.02 41 1 -0.00 -0.01 0.01 -0.31 -0.03 -0.07 -0.13 0.04 -0.05 42 1 -0.11 -0.02 -0.03 0.03 0.00 -0.01 -0.32 -0.04 0.07 43 1 -0.01 0.03 0.00 0.02 -0.00 -0.01 -0.15 0.01 0.06 58 59 60 A A A Frequencies -- 869.4206 869.4612 874.5472 Red. masses -- 1.6455 1.5052 1.7275 Frc consts -- 0.7328 0.6704 0.7784 IR Inten -- 18.1531 45.3484 109.3330 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 -0.02 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.04 0.01 5 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.08 -0.04 6 7 -0.02 -0.00 -0.01 0.04 0.00 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 -0.02 -0.00 -0.00 0.05 0.00 0.01 0.00 -0.00 0.01 9 7 0.02 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 10 7 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.07 0.01 0.02 -0.17 -0.01 -0.04 -0.00 0.01 -0.00 13 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.03 0.01 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.02 -0.00 15 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.02 -0.04 17 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.00 0.08 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.12 0.02 -0.12 19 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.03 0.02 0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 21 6 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 22 6 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 23 6 0.04 -0.01 0.01 0.01 0.00 0.01 -0.01 0.01 0.04 24 6 -0.08 -0.00 -0.02 -0.03 0.00 -0.00 -0.01 -0.00 0.02 25 6 0.11 0.01 0.03 0.04 0.00 0.01 -0.00 0.00 0.00 26 6 -0.05 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.00 27 6 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 28 6 0.08 0.01 0.02 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 -0.09 -0.01 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 -0.00 30 6 -0.09 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.00 31 6 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.05 -0.00 -0.01 0.13 -0.00 0.03 -0.00 -0.01 -0.01 33 1 -0.37 -0.02 -0.09 0.88 0.04 0.20 0.01 0.01 0.00 34 1 -0.02 -0.00 0.01 0.03 -0.00 -0.02 -0.28 -0.02 0.16 35 1 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.61 -0.00 0.65 36 1 0.01 -0.01 -0.02 -0.05 0.01 -0.00 -0.01 -0.01 -0.06 37 1 -0.13 -0.01 -0.03 -0.04 0.00 -0.01 -0.00 0.03 0.07 38 1 0.20 0.02 0.05 0.08 0.01 0.02 -0.01 0.01 -0.00 39 1 0.21 0.02 0.05 0.09 0.01 0.02 -0.00 -0.00 -0.02 40 1 0.61 0.06 0.14 0.24 0.02 0.05 -0.00 -0.01 -0.01 41 1 0.51 0.05 0.11 0.20 0.02 0.05 -0.00 -0.01 0.00 42 1 0.00 0.00 0.01 -0.03 -0.00 -0.02 -0.13 -0.01 -0.01 43 1 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 0.04 0.04 61 62 63 A A A Frequencies -- 892.5420 899.2461 900.7641 Red. masses -- 3.1903 1.4131 2.0772 Frc consts -- 1.4974 0.6733 0.9930 IR Inten -- 246.3683 10.3610 55.5412 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.09 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 -0.03 -0.02 -0.03 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.04 0.02 -0.00 0.00 0.00 0.01 0.08 0.00 5 1 -0.01 0.19 -0.04 -0.00 0.01 0.00 0.04 -0.08 0.03 6 7 0.00 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.02 7 7 0.00 -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 0.00 0.01 -0.01 -0.01 9 7 0.01 -0.07 0.04 -0.00 -0.00 0.00 -0.03 -0.04 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 -0.01 -0.01 -0.18 -0.01 -0.04 0.01 0.01 0.01 12 6 0.01 0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 0.01 13 6 -0.09 -0.02 0.07 -0.00 0.01 0.00 0.03 -0.04 -0.03 14 6 0.11 -0.04 -0.06 0.00 -0.00 0.00 -0.06 -0.03 0.03 15 6 -0.04 0.01 0.03 0.00 -0.00 0.00 0.05 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.04 -0.03 0.05 17 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.02 0.02 18 6 -0.05 -0.00 0.06 -0.00 0.00 -0.00 -0.05 0.05 -0.02 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 -0.01 -0.04 -0.02 21 6 0.10 0.00 -0.06 -0.00 -0.00 -0.01 -0.15 -0.00 -0.08 22 6 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.06 0.00 0.01 23 6 -0.06 0.07 0.22 -0.00 0.00 0.01 -0.00 0.04 0.07 24 6 -0.04 0.02 0.12 -0.00 0.00 0.00 -0.01 0.01 0.05 25 6 -0.02 0.02 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.01 27 6 0.01 0.06 -0.08 0.00 0.00 -0.00 0.01 0.02 -0.03 28 6 -0.01 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 -0.00 -0.00 0.01 -0.03 -0.00 30 6 0.00 -0.07 0.02 0.00 -0.00 0.00 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 -0.05 -0.00 -0.02 0.94 0.06 0.24 -0.03 -0.02 -0.02 33 1 -0.03 0.01 -0.04 -0.15 -0.01 -0.04 -0.01 -0.00 0.02 34 1 -0.13 -0.01 0.07 -0.00 -0.00 0.00 0.04 -0.03 0.03 35 1 0.32 -0.00 -0.35 0.00 0.00 -0.01 0.03 0.03 -0.13 36 1 -0.41 0.05 -0.28 0.02 -0.00 -0.01 0.89 -0.05 0.06 37 1 -0.02 0.17 0.38 -0.01 0.01 0.01 -0.17 0.07 0.06 38 1 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 39 1 0.01 0.00 -0.13 -0.00 -0.00 -0.00 -0.02 0.00 -0.05 40 1 0.01 -0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.03 -0.03 41 1 -0.00 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 42 1 -0.19 0.00 0.09 0.01 0.00 0.01 -0.04 -0.01 -0.11 43 1 -0.06 0.04 0.10 -0.00 -0.01 -0.01 0.08 0.04 -0.01 64 65 66 A A A Frequencies -- 915.5477 937.4510 970.9464 Red. masses -- 3.5041 5.0072 5.9724 Frc consts -- 1.7306 2.5926 3.3173 IR Inten -- 447.3241 262.4969 12.6604 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.02 0.01 -0.08 0.00 0.00 -0.01 2 9 -0.05 -0.03 -0.05 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.02 0.02 0.01 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 -0.00 0.00 5 1 -0.07 -0.07 0.07 -0.01 -0.05 -0.03 0.03 -0.17 0.01 6 7 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.09 0.34 0.24 7 7 -0.00 -0.08 0.04 -0.00 -0.03 0.02 0.05 -0.09 -0.19 8 7 -0.02 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.17 0.04 9 7 -0.01 -0.06 0.05 0.02 0.22 -0.09 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.06 0.10 -0.25 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.12 0.16 13 6 0.02 0.21 -0.02 -0.00 0.09 -0.04 0.05 -0.04 0.07 14 6 -0.04 0.11 -0.15 -0.03 0.03 0.04 -0.07 0.04 -0.07 15 6 0.09 -0.08 0.09 0.04 -0.02 0.01 0.01 -0.01 0.02 16 6 0.07 -0.01 0.08 0.03 -0.08 0.05 0.02 -0.01 0.02 17 6 0.04 0.03 0.05 0.03 0.01 0.03 0.01 0.01 0.01 18 6 -0.03 0.07 -0.07 -0.03 0.08 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.07 -0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.00 21 6 0.04 0.01 0.01 0.00 -0.01 0.02 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.01 23 6 0.01 0.07 -0.04 -0.08 -0.25 0.31 -0.00 -0.01 0.01 24 6 -0.02 0.03 0.07 0.04 -0.04 -0.15 0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.08 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.06 0.03 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 -0.00 -0.07 0.08 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.06 -0.01 -0.01 0.10 0.02 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.05 -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 0.14 -0.19 -0.39 33 1 0.02 -0.04 -0.05 0.02 -0.02 -0.01 0.04 -0.41 -0.28 34 1 0.04 -0.01 0.10 0.04 -0.08 0.03 0.03 -0.00 0.04 35 1 -0.20 0.04 0.09 -0.02 0.07 -0.05 -0.04 0.01 0.01 36 1 -0.09 0.01 0.05 -0.04 -0.01 0.05 -0.19 0.00 -0.01 37 1 0.03 0.03 -0.09 -0.17 -0.02 0.64 0.01 -0.01 0.03 38 1 0.00 0.03 -0.02 -0.01 -0.07 0.10 -0.00 0.00 0.00 39 1 0.02 0.01 -0.07 -0.07 -0.02 0.11 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.05 0.09 0.08 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.35 0.22 0.00 0.13 0.02 -0.00 -0.13 43 1 -0.42 -0.31 -0.14 -0.16 -0.15 -0.13 -0.01 0.08 0.21 67 68 69 A A A Frequencies -- 983.4673 986.2695 1002.5368 Red. masses -- 1.3428 2.9160 1.3618 Frc consts -- 0.7652 1.6712 0.8064 IR Inten -- 0.6173 185.7358 0.8669 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.12 0.53 -0.01 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.08 0.04 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.01 -0.13 0.01 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.04 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.02 -0.05 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.16 0.09 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.23 -0.02 0.11 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.02 -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 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.00 0.00 21 6 0.00 0.00 -0.00 -0.11 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -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 -0.00 -0.01 0.02 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.04 0.01 0.01 27 6 -0.11 -0.01 -0.03 -0.00 -0.00 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.08 -0.03 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.05 -0.08 -0.06 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.09 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.10 -0.02 -0.06 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 0.41 -0.02 0.07 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.01 -0.00 -0.01 -0.22 -0.02 -0.05 39 1 0.66 0.07 0.15 0.01 -0.00 0.01 0.24 0.02 0.05 40 1 0.23 0.02 0.05 0.00 0.01 0.01 -0.60 -0.06 -0.14 41 1 -0.25 -0.02 -0.05 -0.00 0.00 -0.00 0.67 0.05 0.14 42 1 0.00 0.00 -0.00 0.13 -0.04 0.30 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.27 -0.23 -0.25 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1012.7765 1019.5609 1028.9225 Red. masses -- 3.7075 5.1651 4.1568 Frc consts -- 2.2405 3.1634 2.5929 IR Inten -- 250.8065 1104.3288 60.8610 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 -0.01 -0.01 -0.01 0.04 0.03 0.04 0.01 0.01 0.01 3 9 -0.01 -0.02 -0.02 0.05 0.05 0.04 0.01 0.01 0.00 4 8 -0.00 0.11 -0.00 0.01 0.09 0.00 0.00 0.01 -0.00 5 1 0.08 -0.21 -0.08 0.03 -0.14 0.13 -0.03 0.12 0.01 6 7 -0.00 0.04 0.01 -0.00 0.03 -0.00 -0.01 -0.07 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.14 0.04 0.00 0.32 -0.09 8 7 0.03 0.05 -0.01 0.00 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.09 -0.03 0.00 -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 -0.02 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.05 0.01 0.03 -0.28 -0.03 13 6 0.05 0.08 -0.07 0.05 0.04 -0.04 -0.03 0.13 0.00 14 6 -0.16 -0.15 0.24 -0.10 -0.11 0.01 -0.01 -0.04 0.13 15 6 -0.00 0.06 -0.08 0.08 -0.16 0.07 0.02 -0.02 -0.01 16 6 0.01 -0.10 0.04 -0.06 0.31 -0.06 -0.02 0.05 -0.02 17 6 0.03 0.01 0.02 -0.08 -0.02 -0.07 -0.02 -0.00 -0.02 18 6 -0.01 0.07 -0.03 0.09 -0.24 0.07 0.03 -0.05 0.02 19 6 0.01 -0.03 0.01 -0.01 0.13 -0.02 -0.00 0.03 -0.00 20 6 0.02 0.06 0.03 -0.11 -0.15 -0.08 -0.03 -0.02 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.03 0.03 -0.04 -0.03 22 6 -0.02 0.09 -0.01 -0.01 -0.00 -0.01 -0.00 0.05 -0.01 23 6 0.00 0.07 -0.02 -0.02 -0.04 0.06 -0.00 0.02 0.01 24 6 -0.01 -0.03 0.02 0.01 0.03 -0.01 -0.00 -0.01 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 -0.02 0.01 0.00 -0.01 0.00 27 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 0.15 0.04 -0.03 0.15 0.04 0.03 -0.33 -0.08 33 1 -0.01 0.02 0.01 -0.02 0.07 0.03 0.07 -0.44 -0.25 34 1 0.11 -0.10 0.06 -0.04 0.32 -0.29 -0.02 0.06 -0.10 35 1 -0.04 0.14 0.06 -0.10 -0.50 0.06 -0.03 -0.10 0.04 36 1 -0.27 0.00 -0.60 -0.03 0.03 -0.14 -0.05 -0.01 -0.30 37 1 0.04 0.09 0.00 -0.04 0.02 0.15 -0.00 0.04 0.04 38 1 0.01 0.00 -0.00 -0.02 -0.03 0.06 -0.01 -0.02 0.03 39 1 -0.01 -0.01 -0.01 0.00 0.04 0.02 -0.00 0.03 0.00 40 1 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.02 0.03 41 1 -0.02 -0.02 -0.02 -0.00 0.04 0.02 -0.01 0.03 0.00 42 1 0.19 0.01 0.15 0.05 0.02 0.10 0.24 0.02 0.24 43 1 0.05 -0.18 -0.31 0.02 -0.13 -0.17 -0.27 -0.15 -0.05 73 74 75 A A A Frequencies -- 1032.1406 1083.4675 1142.9919 Red. masses -- 2.9053 2.4308 2.7208 Frc consts -- 1.8235 1.6813 2.0943 IR Inten -- 15.0741 42.9433 86.5939 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 -0.01 -0.01 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.04 4 8 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.00 0.01 -0.01 0.02 0.01 0.03 -0.11 0.06 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 -0.01 0.01 8 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.04 -0.03 9 7 -0.00 -0.02 0.01 -0.01 -0.13 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 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.05 -0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.01 -0.01 0.02 0.01 -0.07 -0.02 -0.11 -0.10 15 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.04 0.05 16 6 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.04 -0.03 -0.04 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.04 18 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.07 -0.03 -0.07 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.07 0.00 20 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.19 0.11 0.18 21 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.05 0.03 22 6 -0.00 0.00 0.01 -0.02 0.06 0.08 0.00 -0.02 0.00 23 6 -0.00 0.03 0.00 0.01 0.14 -0.04 0.00 0.01 -0.00 24 6 -0.00 -0.00 -0.00 0.02 -0.10 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.04 -0.08 -0.15 0.00 0.01 -0.02 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 0.00 -0.02 -0.01 27 6 -0.00 -0.18 0.10 -0.01 -0.02 0.05 -0.00 -0.00 0.02 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.01 -0.00 29 6 -0.01 0.20 -0.05 -0.02 0.08 0.05 0.00 -0.01 -0.01 30 6 -0.00 -0.18 0.09 0.00 0.05 -0.04 -0.00 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 33 1 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.02 -0.11 -0.09 34 1 -0.00 0.02 -0.02 -0.01 0.01 0.01 -0.27 -0.02 -0.37 35 1 -0.00 -0.03 -0.00 0.00 -0.02 -0.02 -0.27 -0.53 -0.25 36 1 -0.00 0.00 -0.02 0.02 -0.02 0.02 -0.04 0.02 0.24 37 1 -0.01 0.05 0.03 -0.14 0.61 0.55 0.01 -0.03 -0.05 38 1 0.06 0.26 -0.37 -0.06 -0.08 0.28 0.02 -0.00 -0.09 39 1 0.06 -0.43 -0.10 -0.01 -0.03 0.05 -0.03 0.07 0.08 40 1 0.07 0.27 -0.35 -0.06 0.06 0.22 0.02 0.01 -0.10 41 1 0.05 -0.45 -0.12 -0.02 0.16 0.03 -0.03 0.10 0.09 42 1 0.01 0.00 0.02 -0.02 0.00 -0.02 -0.10 0.03 0.20 43 1 -0.01 -0.01 0.00 -0.02 0.02 0.05 0.08 -0.03 -0.09 76 77 78 A A A Frequencies -- 1143.6166 1152.0367 1157.4377 Red. masses -- 1.4302 2.0770 2.0194 Frc consts -- 1.1021 1.6241 1.5939 IR Inten -- 8.6913 120.7751 65.6835 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 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.06 -0.01 -0.00 -0.00 0.00 5 1 0.00 -0.02 0.01 -0.05 0.17 0.04 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.01 -0.12 0.01 7 7 0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 -0.03 8 7 0.00 0.00 -0.00 0.00 -0.09 0.06 0.01 -0.02 -0.05 9 7 0.00 0.03 -0.01 0.00 -0.03 -0.02 -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 -0.02 0.01 0.20 -0.10 12 6 0.00 -0.00 -0.00 -0.01 0.11 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 0.01 -0.03 0.13 0.11 0.00 0.01 -0.00 15 6 0.01 -0.01 0.01 0.04 -0.02 0.02 0.00 0.00 0.00 16 6 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 17 6 0.00 0.01 0.01 0.03 0.04 0.03 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 19 6 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.01 0.02 0.05 0.02 0.05 0.00 0.00 0.00 21 6 0.00 0.01 -0.01 0.02 -0.08 -0.04 0.00 -0.00 -0.00 22 6 0.00 -0.02 -0.02 0.00 0.06 -0.01 0.00 0.00 -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 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 -0.01 -0.04 0.05 -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 0.02 0.00 0.00 -0.00 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 -0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 0.01 -0.04 -0.03 -0.07 0.69 0.10 33 1 0.00 -0.00 -0.00 -0.05 0.21 0.15 -0.14 0.21 0.59 34 1 -0.04 0.00 -0.07 -0.25 0.02 -0.37 -0.02 -0.00 -0.02 35 1 -0.04 -0.08 -0.04 -0.13 -0.33 -0.10 -0.01 -0.01 -0.01 36 1 -0.01 0.00 0.04 0.00 -0.06 -0.21 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.01 0.02 0.03 -0.00 0.00 0.01 38 1 -0.08 0.02 0.36 0.01 0.00 -0.03 0.00 0.00 -0.00 39 1 0.10 -0.28 -0.34 -0.00 0.02 0.01 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.51 0.01 -0.00 -0.05 0.00 0.00 -0.00 41 1 0.13 -0.40 -0.40 -0.00 0.00 0.02 -0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.35 -0.07 -0.43 -0.04 0.01 0.05 43 1 0.01 -0.00 -0.01 -0.22 0.07 0.22 -0.01 0.02 0.07 79 80 81 A A A Frequencies -- 1186.2026 1202.9488 1218.2921 Red. masses -- 4.0329 1.5059 1.7745 Frc consts -- 3.3434 1.2839 1.5517 IR Inten -- 114.8177 5.7117 8.4930 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 -0.09 -0.08 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.03 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 5 1 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.03 0.22 -0.06 6 7 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.02 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.00 8 7 0.00 0.05 -0.03 -0.00 -0.01 0.00 -0.00 -0.05 0.02 9 7 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.02 13 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.02 -0.00 14 6 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.08 -0.00 15 6 -0.08 0.08 -0.08 -0.00 -0.00 -0.00 -0.11 -0.01 -0.11 16 6 0.01 0.05 0.01 0.00 0.00 0.00 0.03 0.05 0.02 17 6 0.20 0.20 0.22 -0.00 -0.00 -0.00 0.02 0.05 0.03 18 6 0.10 -0.02 0.10 -0.00 0.00 -0.00 -0.03 0.02 -0.03 19 6 -0.02 -0.16 -0.01 0.00 0.00 0.00 0.06 0.01 0.06 20 6 -0.12 0.01 -0.12 0.00 -0.00 0.00 0.00 -0.07 0.01 21 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.04 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.01 -0.04 0.02 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 24 6 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.01 25 6 0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.04 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.00 -0.01 -0.02 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.02 28 6 -0.00 -0.00 0.00 -0.04 0.05 0.16 -0.01 0.01 0.02 29 6 -0.00 0.00 -0.00 0.00 0.03 -0.02 -0.01 0.01 0.02 30 6 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 -0.01 -0.02 31 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 32 1 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.02 -0.07 -0.04 33 1 0.03 -0.10 -0.09 -0.00 0.01 0.01 -0.04 0.11 0.13 34 1 -0.38 0.09 -0.53 0.01 -0.00 0.01 0.36 0.03 0.50 35 1 -0.02 -0.39 -0.03 -0.01 -0.01 -0.00 -0.26 -0.49 -0.19 36 1 0.02 0.01 0.01 0.01 0.01 -0.03 0.03 0.05 -0.07 37 1 -0.01 0.01 0.01 0.03 -0.10 -0.12 0.03 -0.10 -0.14 38 1 -0.00 -0.00 0.02 -0.06 -0.10 0.33 0.02 -0.00 -0.08 39 1 0.00 -0.01 -0.01 0.14 -0.51 -0.39 -0.02 0.06 0.07 40 1 0.00 0.01 -0.01 0.10 0.13 -0.51 -0.03 -0.00 0.11 41 1 -0.00 0.02 0.01 -0.05 0.25 0.13 0.02 -0.05 -0.06 42 1 -0.23 0.03 0.16 0.02 -0.00 -0.01 0.17 -0.02 -0.07 43 1 0.17 -0.01 -0.11 -0.01 -0.00 0.01 -0.12 -0.02 0.06 82 83 84 A A A Frequencies -- 1223.1039 1228.7776 1232.4132 Red. masses -- 2.1363 1.6271 2.5308 Frc consts -- 1.8830 1.4474 2.2647 IR Inten -- 98.4077 24.2419 134.8945 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 4 8 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 5 1 0.01 -0.05 0.03 0.00 -0.01 0.02 0.00 0.01 0.02 6 7 0.00 0.00 -0.01 0.01 0.08 -0.07 0.00 -0.06 0.01 7 7 -0.00 0.01 0.00 -0.02 0.03 0.07 0.02 0.02 -0.08 8 7 -0.00 -0.02 0.01 0.02 -0.06 -0.07 -0.03 -0.05 0.12 9 7 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.06 0.03 10 7 0.02 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.04 11 6 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 0.02 -0.00 12 6 -0.00 0.01 0.01 -0.01 -0.03 0.02 -0.01 0.09 0.01 13 6 0.00 0.02 -0.00 -0.01 0.05 0.04 0.02 0.03 -0.06 14 6 -0.01 -0.03 -0.03 -0.00 -0.07 -0.03 -0.00 -0.12 -0.04 15 6 0.04 -0.00 0.04 0.01 0.00 0.01 0.02 -0.00 0.02 16 6 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 17 6 0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 18 6 0.02 -0.01 0.02 0.01 -0.01 0.02 0.02 -0.01 0.02 19 6 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 20 6 -0.01 0.04 -0.02 -0.01 0.03 -0.02 -0.01 0.05 -0.02 21 6 -0.00 0.02 0.01 -0.00 0.03 0.01 0.01 0.08 -0.00 22 6 -0.01 -0.02 0.03 -0.00 -0.03 0.00 -0.01 -0.12 0.01 23 6 -0.02 0.05 0.06 -0.00 0.00 0.00 -0.01 0.06 0.03 24 6 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.04 25 6 0.02 -0.02 -0.08 0.00 -0.01 -0.01 0.02 -0.06 -0.08 26 6 0.02 -0.06 -0.08 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.08 0.00 -0.01 -0.01 0.00 -0.02 -0.00 28 6 -0.05 0.07 0.17 0.02 -0.02 -0.06 0.03 -0.05 -0.11 29 6 -0.02 0.03 0.07 0.00 0.00 -0.01 0.00 0.03 -0.01 30 6 0.02 -0.01 -0.09 -0.00 -0.00 0.02 -0.01 -0.00 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 -0.05 -0.03 0.09 -0.51 -0.23 -0.05 0.33 0.12 33 1 -0.02 0.06 0.08 -0.15 0.33 0.59 0.06 -0.10 -0.29 34 1 -0.16 -0.01 -0.22 -0.08 -0.00 -0.11 -0.11 -0.00 -0.15 35 1 0.14 0.24 0.10 0.09 0.16 0.07 0.13 0.22 0.09 36 1 0.03 0.03 -0.10 0.02 0.03 -0.04 0.05 0.10 -0.15 37 1 0.08 -0.23 -0.31 0.01 -0.03 -0.04 0.07 -0.17 -0.27 38 1 0.09 -0.01 -0.43 -0.03 -0.00 0.16 -0.06 -0.00 0.28 39 1 -0.06 0.17 0.21 0.01 -0.03 -0.03 -0.00 0.00 0.01 40 1 -0.05 0.01 0.23 -0.00 -0.00 0.01 -0.03 -0.00 0.14 41 1 0.10 -0.30 -0.33 -0.04 0.12 0.12 -0.08 0.28 0.25 42 1 0.07 0.00 -0.03 0.11 0.02 0.01 0.25 -0.03 -0.14 43 1 -0.09 -0.02 0.04 -0.12 -0.03 0.06 -0.22 -0.05 0.07 85 86 87 A A A Frequencies -- 1246.3189 1254.5282 1288.5632 Red. masses -- 2.2697 4.2699 1.5996 Frc consts -- 2.0772 3.9594 1.5649 IR Inten -- 24.7161 266.5135 101.3876 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 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 0.01 0.03 0.00 0.03 0.01 0.02 0.07 -0.04 0.01 5 1 -0.01 0.09 0.02 -0.05 0.37 0.01 -0.14 0.91 0.00 6 7 0.01 -0.02 -0.02 0.00 -0.02 -0.00 -0.01 0.00 0.03 7 7 0.01 0.03 -0.03 0.01 0.01 -0.03 -0.00 -0.02 0.01 8 7 -0.02 -0.07 0.07 -0.01 -0.03 0.03 0.01 0.04 -0.05 9 7 -0.00 0.02 0.01 0.04 -0.18 -0.14 -0.01 0.01 0.04 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 6 -0.01 0.05 0.02 -0.00 0.03 0.01 0.01 -0.02 -0.02 13 6 0.01 0.04 -0.03 0.02 0.02 -0.02 0.03 -0.03 0.03 14 6 0.00 -0.14 -0.04 -0.01 -0.11 -0.12 -0.14 -0.01 -0.02 15 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.03 0.00 16 6 0.01 -0.00 0.01 0.02 -0.00 0.02 0.03 -0.00 0.03 17 6 0.01 0.02 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 19 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 20 6 -0.01 0.04 -0.02 -0.01 0.04 -0.01 0.00 0.03 0.00 21 6 -0.01 0.05 0.03 -0.05 -0.06 0.15 0.02 0.02 0.00 22 6 0.01 -0.03 -0.02 -0.02 0.24 0.13 0.00 -0.05 -0.03 23 6 0.03 -0.07 -0.10 -0.01 -0.07 0.05 0.00 -0.01 -0.01 24 6 0.02 -0.04 -0.06 0.02 0.20 -0.06 0.00 0.02 -0.00 25 6 -0.04 0.05 0.15 -0.01 0.13 -0.04 0.00 -0.01 -0.01 26 6 0.01 -0.02 -0.02 -0.01 -0.03 0.08 0.00 0.00 -0.01 27 6 0.00 0.03 -0.02 0.01 -0.04 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.02 0.07 0.01 0.04 -0.05 -0.00 -0.01 0.01 29 6 0.01 -0.04 -0.02 -0.00 -0.03 0.03 0.00 0.01 -0.00 30 6 -0.00 0.03 0.01 0.01 -0.06 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 32 1 -0.01 0.06 0.01 -0.02 0.11 0.05 -0.01 0.02 0.02 33 1 -0.01 0.04 -0.00 0.01 -0.02 -0.08 0.01 -0.04 -0.04 34 1 -0.03 -0.00 -0.03 -0.01 -0.01 0.01 -0.04 -0.00 -0.03 35 1 0.08 0.15 0.07 0.07 0.16 0.08 0.03 0.13 0.06 36 1 -0.02 0.03 0.19 -0.05 -0.09 0.33 0.05 0.05 -0.20 37 1 -0.13 0.41 0.55 0.06 -0.31 -0.25 -0.01 0.03 0.06 38 1 0.06 0.04 -0.30 -0.08 -0.08 0.38 -0.00 -0.00 0.01 39 1 0.02 -0.02 -0.06 0.02 -0.08 -0.06 -0.00 0.01 0.02 40 1 0.06 -0.00 -0.25 0.01 -0.02 -0.03 -0.00 0.00 0.01 41 1 0.05 -0.17 -0.15 0.03 -0.19 -0.10 0.00 -0.00 -0.00 42 1 0.22 -0.01 -0.07 0.09 0.00 -0.04 -0.05 0.00 -0.08 43 1 -0.18 -0.06 0.04 -0.10 -0.03 0.04 0.09 0.03 0.03 88 89 90 A A A Frequencies -- 1307.7789 1312.6028 1314.9808 Red. masses -- 2.8658 2.5921 2.9568 Frc consts -- 2.8878 2.6313 3.0124 IR Inten -- 24.8118 231.5881 522.0995 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 0.01 5 1 0.01 -0.06 0.00 -0.04 0.24 -0.02 -0.00 0.03 -0.00 6 7 0.01 0.17 -0.07 0.00 0.02 -0.01 -0.01 -0.03 0.04 7 7 0.04 -0.01 -0.17 0.00 -0.00 -0.02 -0.01 -0.01 0.04 8 7 0.02 -0.03 -0.09 -0.00 -0.01 0.00 -0.00 0.04 -0.03 9 7 0.01 0.00 -0.02 0.03 0.03 -0.12 0.05 0.03 -0.20 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.04 -0.17 0.20 -0.00 -0.01 0.01 0.00 0.03 -0.03 12 6 -0.01 -0.05 0.06 -0.00 -0.00 0.01 0.01 -0.00 -0.03 13 6 -0.01 0.01 0.04 0.02 0.00 -0.01 0.01 -0.02 0.01 14 6 0.01 0.00 -0.01 -0.04 -0.03 0.01 0.01 0.03 -0.08 15 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.02 0.02 16 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.01 0.00 -0.02 17 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 18 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.03 0.00 19 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 -0.03 0.01 21 6 -0.00 0.01 0.01 0.00 -0.05 -0.01 -0.01 0.04 0.08 22 6 -0.01 -0.02 0.03 0.01 0.13 -0.01 -0.06 -0.04 0.22 23 6 0.00 -0.00 -0.01 -0.01 0.09 0.06 0.00 0.04 -0.01 24 6 0.00 -0.01 -0.01 -0.02 -0.14 0.05 0.00 -0.14 -0.02 25 6 -0.00 0.01 0.01 -0.00 -0.16 0.08 -0.02 0.00 0.10 26 6 -0.00 -0.00 0.01 0.01 0.04 -0.05 -0.01 0.00 0.05 27 6 0.00 -0.00 -0.01 -0.01 0.08 0.02 0.01 0.01 -0.04 28 6 0.00 0.01 -0.00 0.00 -0.09 0.03 0.00 0.04 -0.02 29 6 0.00 -0.00 0.00 0.01 0.03 -0.07 0.00 -0.03 -0.00 30 6 -0.00 -0.00 0.00 -0.01 0.07 0.02 -0.00 0.01 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 32 1 -0.18 0.59 0.57 -0.01 0.03 0.04 0.02 -0.07 -0.07 33 1 -0.06 0.07 0.24 -0.01 0.03 0.05 0.02 -0.04 -0.09 34 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.03 0.00 -0.03 35 1 -0.01 -0.02 -0.01 0.04 0.06 0.03 -0.02 -0.07 -0.06 36 1 0.05 0.03 -0.19 -0.19 -0.13 0.71 0.20 0.14 -0.74 37 1 -0.00 0.01 0.01 0.05 -0.10 -0.20 0.02 0.01 -0.07 38 1 0.00 0.00 -0.02 0.06 0.08 -0.28 0.06 0.07 -0.32 39 1 0.00 -0.01 -0.01 0.03 -0.06 -0.09 0.04 -0.12 -0.15 40 1 0.00 -0.00 -0.01 -0.02 0.01 0.08 0.00 -0.03 -0.00 41 1 0.00 -0.01 -0.00 -0.05 0.20 0.13 -0.02 0.08 0.06 42 1 0.01 0.01 0.02 -0.07 0.02 0.03 -0.04 0.00 -0.05 43 1 -0.10 0.03 0.14 -0.04 -0.03 0.02 -0.08 0.04 0.13 91 92 93 A A A Frequencies -- 1327.4142 1341.5272 1353.3046 Red. masses -- 2.7450 6.5814 2.3024 Frc consts -- 2.8498 6.9786 2.4844 IR Inten -- 137.5642 5.6500 36.3927 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.04 0.02 -0.01 0.01 -0.02 0.00 5 1 -0.02 0.11 -0.01 0.07 -0.47 -0.01 -0.02 0.09 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.03 -0.15 7 7 0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.06 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.04 -0.07 -0.03 -0.04 0.17 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.02 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 -0.05 -0.03 -0.03 0.13 13 6 0.01 -0.00 -0.01 -0.02 -0.02 0.03 -0.00 -0.00 -0.06 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.07 -0.03 15 6 -0.01 -0.02 -0.01 -0.07 -0.30 -0.04 0.00 -0.03 0.01 16 6 0.01 0.01 0.01 0.13 -0.05 0.16 0.02 -0.01 0.02 17 6 -0.00 0.01 -0.00 -0.10 0.29 -0.12 -0.02 0.03 -0.02 18 6 0.00 -0.01 0.00 -0.05 -0.25 -0.05 -0.02 -0.03 -0.02 19 6 -0.00 0.01 -0.00 0.13 -0.03 0.14 0.03 -0.00 0.03 20 6 -0.01 0.01 -0.01 -0.04 0.32 -0.08 -0.01 0.04 -0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.02 0.01 -0.00 -0.00 0.02 22 6 0.01 0.01 -0.05 -0.01 -0.00 0.03 -0.01 -0.01 0.04 23 6 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.01 -0.09 0.03 0.00 -0.01 -0.00 0.00 0.03 -0.01 25 6 -0.00 0.07 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 0.02 26 6 -0.02 -0.04 0.12 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.10 -0.04 -0.00 0.01 0.00 -0.00 0.02 0.01 28 6 -0.01 0.25 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.02 -0.05 0.09 0.00 -0.00 -0.01 0.01 0.00 -0.02 30 6 0.03 -0.11 -0.08 -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 -0.01 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.01 -0.07 -0.02 -0.06 0.13 34 1 0.00 0.01 0.00 0.12 -0.05 0.10 -0.02 -0.01 -0.03 35 1 0.02 0.03 0.02 0.11 0.18 0.13 -0.01 -0.00 0.00 36 1 -0.10 -0.05 0.36 0.08 0.01 -0.22 0.07 0.03 -0.25 37 1 -0.01 0.07 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.01 38 1 0.09 0.05 -0.43 0.01 0.01 -0.04 0.02 0.02 -0.09 39 1 0.08 -0.31 -0.21 0.01 -0.02 -0.02 0.02 -0.08 -0.07 40 1 -0.08 -0.10 0.40 -0.00 -0.00 0.01 -0.02 -0.02 0.10 41 1 -0.08 0.29 0.25 -0.00 0.01 0.01 -0.02 0.05 0.04 42 1 -0.04 0.01 0.03 0.06 -0.02 -0.10 -0.27 0.01 0.32 43 1 0.00 -0.02 -0.02 -0.19 0.08 0.25 0.51 -0.09 -0.55 94 95 96 A A A Frequencies -- 1354.7353 1376.9806 1396.7753 Red. masses -- 2.0471 1.3812 2.9600 Frc consts -- 2.2136 1.5430 3.4025 IR Inten -- 562.5433 26.9851 4.1031 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 0.01 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.05 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.03 -0.00 -0.01 0.01 0.02 0.02 -0.11 7 7 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.05 0.09 0.15 8 7 0.01 0.00 -0.04 0.03 0.00 -0.04 0.00 0.12 -0.06 9 7 -0.01 -0.06 0.04 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 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.05 -0.15 -0.17 12 6 0.00 0.01 -0.02 -0.00 0.00 0.02 -0.04 -0.07 0.19 13 6 -0.03 0.00 0.03 -0.12 0.01 0.09 0.02 -0.03 -0.00 14 6 0.02 -0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.01 16 6 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.01 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.00 0.01 -0.00 18 6 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.02 19 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 21 6 -0.02 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 -0.00 -0.07 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 0.01 0.17 -0.04 -0.00 -0.04 0.01 -0.00 0.00 -0.00 25 6 0.00 -0.13 0.04 -0.00 0.01 0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.07 0.08 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.10 -0.00 -0.00 0.02 0.00 -0.00 -0.00 30 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.03 -0.02 0.35 0.03 33 1 0.01 -0.01 -0.05 0.03 -0.07 -0.09 0.09 -0.41 -0.29 34 1 0.01 -0.01 0.01 0.00 0.02 0.01 0.05 -0.01 0.07 35 1 -0.01 -0.01 -0.00 0.04 0.10 0.04 -0.00 -0.06 -0.02 36 1 0.05 0.02 -0.18 -0.02 -0.01 0.04 -0.01 -0.01 0.06 37 1 -0.02 -0.01 0.10 0.01 -0.00 -0.03 0.00 0.00 0.00 38 1 0.07 0.05 -0.35 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.10 -0.39 -0.29 -0.01 0.04 0.03 0.00 -0.00 0.00 40 1 -0.11 -0.10 0.53 0.01 0.01 -0.06 -0.00 -0.00 0.00 41 1 -0.08 0.26 0.22 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.18 -0.03 -0.11 0.61 -0.12 -0.30 0.11 -0.00 -0.38 43 1 0.01 0.04 0.03 0.56 0.11 -0.35 -0.39 -0.00 0.35 97 98 99 A A A Frequencies -- 1399.9490 1425.6540 1442.7162 Red. masses -- 3.1019 3.2138 2.9621 Frc consts -- 3.5818 3.8486 3.6325 IR Inten -- 95.9246 266.0899 121.7744 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 -0.01 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 -0.04 0.06 -0.00 0.01 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.00 0.00 0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -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 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.02 0.01 0.00 -0.01 -0.00 13 6 0.02 -0.02 -0.03 -0.01 0.02 0.04 -0.01 -0.00 0.00 14 6 0.04 0.03 0.04 0.00 -0.05 -0.01 -0.01 -0.00 0.00 15 6 -0.13 -0.03 -0.14 0.00 0.17 -0.01 0.00 -0.01 0.00 16 6 0.05 0.12 0.05 0.09 -0.03 0.11 0.01 0.00 0.01 17 6 0.12 -0.09 0.13 -0.08 -0.11 -0.08 -0.01 -0.01 -0.01 18 6 -0.11 -0.12 -0.12 -0.08 0.02 -0.08 0.00 0.01 0.00 19 6 0.01 0.12 0.01 0.19 -0.00 0.20 0.00 0.00 0.00 20 6 0.07 -0.11 0.09 -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 -0.03 22 6 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.04 0.00 24 6 -0.00 0.02 0.00 -0.00 0.00 0.02 0.00 -0.11 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.04 26 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.04 -0.08 -0.15 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.04 0.03 0.16 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 -0.01 -0.00 0.00 0.00 0.04 -0.09 -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 -0.03 0.01 32 1 0.00 0.02 -0.00 -0.01 0.06 0.02 0.00 -0.01 -0.00 33 1 0.00 -0.03 -0.00 0.02 -0.03 -0.07 -0.00 0.00 0.01 34 1 -0.20 0.16 -0.27 -0.49 -0.00 -0.62 -0.01 0.00 -0.02 35 1 0.17 0.71 0.24 -0.19 -0.18 -0.15 -0.00 -0.02 -0.01 36 1 0.01 0.01 -0.06 -0.04 -0.00 0.15 -0.03 -0.00 0.09 37 1 -0.00 0.01 0.01 -0.01 0.01 0.02 0.02 0.00 -0.07 38 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.19 0.42 39 1 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.08 -0.41 -0.17 40 1 -0.01 -0.01 0.03 -0.00 0.01 0.00 -0.05 -0.20 0.30 41 1 0.00 -0.00 0.00 -0.00 0.02 0.01 0.09 -0.45 -0.21 42 1 -0.13 0.01 0.08 0.04 0.03 -0.15 0.04 -0.01 -0.03 43 1 -0.13 0.03 0.14 -0.03 -0.11 -0.07 0.03 0.01 -0.01 100 101 102 A A A Frequencies -- 1455.4858 1462.9666 1480.6872 Red. masses -- 2.3245 4.7013 1.3695 Frc consts -- 2.9013 5.9284 1.7690 IR Inten -- 45.9147 347.2457 5.8675 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 0.04 8 7 -0.05 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 0.05 -0.20 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.04 -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 -0.07 -0.09 -0.01 0.00 0.01 -0.01 -0.00 -0.06 14 6 0.00 -0.03 -0.01 -0.01 -0.01 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 -0.01 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.01 -0.02 -0.01 0.00 0.03 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 0.02 -0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.02 0.03 -0.06 -0.00 -0.00 0.01 22 6 -0.00 0.00 0.01 -0.03 -0.01 0.09 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.17 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.00 -0.10 0.09 0.39 -0.00 -0.00 0.01 25 6 0.00 -0.00 0.00 0.02 -0.02 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.02 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.03 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.06 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.01 -0.08 -0.04 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.06 -0.00 0.00 0.00 -0.01 0.13 0.03 33 1 -0.06 0.02 0.25 -0.00 -0.00 0.00 0.03 -0.00 -0.11 34 1 -0.05 -0.00 -0.07 0.05 -0.01 0.07 -0.02 0.00 -0.02 35 1 -0.03 -0.04 -0.03 0.02 0.02 0.01 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.07 -0.04 0.01 0.12 0.01 -0.00 -0.02 37 1 -0.00 0.00 0.01 -0.12 0.28 0.47 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.07 -0.04 0.29 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.07 0.17 0.22 -0.00 0.00 0.01 40 1 0.00 0.01 -0.00 -0.07 -0.01 0.31 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.05 0.16 0.16 -0.00 0.00 0.00 42 1 0.52 -0.23 0.08 0.01 0.01 -0.06 0.17 -0.16 0.71 43 1 0.06 0.53 0.40 0.01 -0.04 -0.03 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1536.9159 1541.1264 1541.7747 Red. masses -- 3.8106 3.4826 5.8506 Frc consts -- 5.3033 4.8734 8.1939 IR Inten -- 167.7954 45.8422 1096.4910 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 0.01 -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 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.01 6 7 0.02 -0.03 -0.07 0.04 -0.05 -0.14 0.02 -0.03 -0.07 7 7 0.01 -0.05 -0.04 0.02 -0.09 -0.06 0.01 -0.05 -0.03 8 7 0.01 0.00 -0.04 0.02 -0.01 -0.10 0.01 -0.00 -0.05 9 7 -0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 10 7 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.03 0.10 0.08 -0.05 0.17 0.13 -0.02 0.09 0.06 12 6 -0.03 0.03 0.11 -0.06 0.07 0.22 -0.03 0.03 0.11 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 14 6 0.02 0.01 -0.02 -0.01 0.00 0.02 -0.00 -0.03 -0.04 15 6 -0.06 -0.11 -0.05 -0.01 -0.02 -0.01 0.11 0.27 0.10 16 6 0.04 0.07 0.04 0.01 0.01 0.01 -0.11 -0.14 -0.11 17 6 0.00 -0.14 0.01 -0.01 -0.01 -0.00 0.02 0.27 0.00 18 6 0.02 0.12 0.03 0.01 0.02 0.01 -0.07 -0.27 -0.08 19 6 -0.01 -0.04 -0.01 -0.01 -0.01 -0.01 0.05 0.08 0.05 20 6 -0.00 0.08 -0.01 0.00 0.01 0.00 -0.01 -0.18 0.01 21 6 -0.06 -0.06 0.17 0.02 0.02 -0.07 -0.04 -0.03 0.10 22 6 0.05 0.05 -0.16 -0.02 -0.02 0.06 0.03 0.04 -0.10 23 6 -0.00 0.02 0.01 0.00 -0.03 -0.02 -0.01 0.04 0.04 24 6 -0.00 -0.07 -0.00 -0.01 0.05 0.04 0.00 -0.08 -0.02 25 6 -0.03 0.05 0.10 0.02 -0.05 -0.09 -0.02 0.03 0.07 26 6 0.02 0.04 -0.09 -0.01 -0.03 0.07 0.01 0.03 -0.06 27 6 0.02 -0.09 -0.03 -0.01 0.07 0.03 0.01 -0.06 -0.02 28 6 -0.03 0.05 0.09 0.02 -0.03 -0.08 -0.01 0.04 0.05 29 6 0.02 0.04 -0.09 -0.01 -0.03 0.08 0.01 0.02 -0.04 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.02 0.01 -0.04 -0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.04 -0.26 -0.07 0.06 -0.45 -0.13 0.03 -0.23 -0.06 33 1 0.05 -0.16 -0.17 0.10 -0.30 -0.33 0.05 -0.15 -0.17 34 1 -0.08 0.08 -0.13 -0.01 0.01 -0.02 0.17 -0.17 0.26 35 1 -0.06 -0.11 -0.09 -0.00 -0.03 -0.02 0.11 0.28 0.19 36 1 0.10 -0.02 -0.30 -0.03 0.00 0.11 0.03 -0.01 -0.11 37 1 0.01 0.00 -0.02 -0.01 0.02 0.05 0.01 -0.02 -0.05 38 1 -0.08 -0.03 0.38 0.06 0.02 -0.29 -0.05 -0.02 0.23 39 1 -0.07 0.22 0.23 0.06 -0.18 -0.18 -0.04 0.12 0.13 40 1 -0.07 -0.03 0.32 0.06 0.02 -0.26 -0.04 -0.02 0.17 41 1 -0.07 0.20 0.21 0.06 -0.17 -0.18 -0.03 0.10 0.11 42 1 -0.05 0.01 0.01 0.03 -0.03 0.08 0.07 -0.03 0.06 43 1 -0.05 0.00 0.06 -0.03 0.10 0.13 -0.04 0.09 0.12 106 107 108 A A A Frequencies -- 1551.7557 1593.0269 1610.5547 Red. masses -- 4.5814 6.3416 7.5302 Frc consts -- 6.4997 9.4819 11.5082 IR Inten -- 155.8687 1.0572 46.9691 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 -0.04 0.04 6 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.05 -0.04 0.00 0.04 -0.00 0.00 0.01 -0.00 10 7 -0.01 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.03 15 6 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.11 0.10 -0.12 16 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.26 -0.10 0.30 17 6 0.02 -0.02 0.02 0.01 -0.00 0.01 -0.20 0.21 -0.24 18 6 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.13 0.00 0.13 19 6 0.02 -0.00 0.03 0.01 0.00 0.01 -0.22 0.05 -0.24 20 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.13 -0.24 0.17 21 6 -0.09 -0.09 0.27 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.08 0.08 -0.26 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.04 0.19 -0.01 -0.08 0.07 -0.00 -0.01 0.02 25 6 0.04 -0.10 -0.12 0.00 0.33 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.02 0.03 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.02 0.05 0.06 -0.04 0.26 0.05 -0.00 0.01 0.00 28 6 0.03 0.03 -0.14 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.07 0.14 0.01 0.15 -0.13 -0.00 0.00 0.00 30 6 -0.02 0.12 0.03 0.03 -0.22 -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 0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.06 0.08 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.00 0.01 0.01 -0.00 0.02 -0.36 -0.07 -0.44 35 1 -0.01 0.03 0.01 -0.00 0.01 0.00 0.02 -0.23 0.07 36 1 0.13 -0.02 -0.42 0.03 -0.01 -0.09 0.02 0.01 -0.11 37 1 -0.03 0.09 0.14 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.05 0.02 -0.24 0.10 -0.11 -0.39 0.00 -0.00 -0.01 39 1 0.06 -0.22 -0.16 0.10 -0.21 -0.36 0.00 -0.01 -0.01 40 1 0.09 0.01 -0.38 -0.06 0.10 0.23 -0.00 0.00 0.00 41 1 0.09 -0.24 -0.28 -0.06 0.08 0.25 -0.00 0.00 0.01 42 1 -0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.04 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 109 110 111 A A A Frequencies -- 1644.8663 2324.8631 3092.3994 Red. masses -- 5.6231 12.6810 1.0654 Frc consts -- 8.9637 40.3829 6.0028 IR Inten -- 17.5823 243.6217 10.0730 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 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 -0.00 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 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -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 0.07 -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 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 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 0.33 0.15 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 0.37 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.53 0.59 112 113 114 A A A Frequencies -- 3136.9771 3175.9489 3194.8275 Red. masses -- 1.0886 1.1015 1.0887 Frc consts -- 6.3116 6.5462 6.5474 IR Inten -- 134.2176 0.8261 4.8916 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 -0.07 -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 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.64 -0.48 0.60 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 -0.10 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.40 0.47 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.02 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.04 42 1 -0.00 -0.00 -0.00 0.23 0.89 0.13 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.19 0.21 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3199.0315 3203.6772 3206.4063 Red. masses -- 1.0902 1.0883 1.0907 Frc consts -- 6.5737 6.5811 6.6071 IR Inten -- 1.3560 22.3746 2.9863 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 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 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.03 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 0.03 0.99 0.12 0.00 0.05 0.01 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.01 -0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.01 0.06 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 40 1 -0.12 0.88 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 -- 3208.6532 3215.2392 3249.6318 Red. masses -- 1.0955 1.0945 1.0975 Frc consts -- 6.6455 6.6665 6.8285 IR Inten -- 9.1990 1.9966 2.4411 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 0.00 -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 0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.00 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 -0.00 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 -0.20 -0.41 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.06 34 1 0.00 0.01 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 -0.05 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.00 38 1 -0.08 0.61 0.09 -0.01 0.05 0.01 0.00 -0.00 -0.00 39 1 0.08 0.50 -0.59 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 -0.00 0.02 0.00 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.06 -0.07 -0.10 -0.58 0.68 -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 -- 3251.5751 3267.8900 3794.3440 Red. masses -- 1.0938 1.1003 1.0664 Frc consts -- 6.8136 6.9228 9.0454 IR Inten -- 37.7850 2.3954 60.1554 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 0.21 0.15 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 0.10 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.08 0.84 -0.52 -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 0.17 0.80 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.09 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5885.93172******************** X -0.20868 -0.69659 0.68645 Y 0.01640 0.69931 0.71463 Z 0.97785 -0.16039 0.13451 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 0.00279 0.00263 Rotational constants (GHZ): 0.30662 0.05804 0.05485 Zero-point vibrational energy 790661.5 (Joules/Mol) 188.97263 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.50 26.45 36.44 41.78 57.35 (Kelvin) 61.91 80.80 87.09 121.15 149.04 180.50 199.10 215.11 235.14 246.51 269.10 315.22 338.60 388.30 405.51 413.73 442.49 490.39 509.04 536.29 551.42 570.25 584.31 634.75 644.76 660.32 662.06 697.28 770.48 777.15 797.14 806.74 827.03 833.62 846.57 864.63 906.99 931.48 945.63 951.23 964.09 991.12 1022.28 1059.48 1073.52 1079.93 1131.21 1159.96 1167.20 1214.35 1219.04 1226.32 1250.90 1250.96 1258.28 1284.17 1293.81 1296.00 1317.27 1348.78 1396.98 1414.99 1419.02 1442.43 1457.16 1466.92 1480.39 1485.02 1558.87 1644.51 1645.41 1657.52 1665.29 1706.68 1730.78 1752.85 1759.77 1767.94 1773.17 1793.17 1804.99 1853.96 1881.60 1888.54 1891.96 1909.85 1930.16 1947.10 1949.16 1981.17 2009.65 2014.21 2051.20 2075.75 2094.12 2104.88 2130.38 2211.28 2217.34 2218.27 2232.63 2292.01 2317.23 2366.60 3344.96 4449.27 4513.41 4569.48 4596.64 4602.69 4609.38 4613.30 4616.54 4626.01 4675.50 4678.29 4701.76 5459.21 Zero-point correction= 0.301147 (Hartree/Particle) Thermal correction to Energy= 0.326450 Thermal correction to Enthalpy= 0.327395 Thermal correction to Gibbs Free Energy= 0.241485 Sum of electronic and zero-point Energies= -1754.824527 Sum of electronic and thermal Energies= -1754.799224 Sum of electronic and thermal Enthalpies= -1754.798279 Sum of electronic and thermal Free Energies= -1754.884189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.851 96.419 180.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.041 Vibrational 203.073 90.457 99.766 Vibration 1 0.593 1.986 7.308 Vibration 2 0.593 1.986 6.801 Vibration 3 0.593 1.985 6.165 Vibration 4 0.593 1.984 5.894 Vibration 5 0.594 1.981 5.266 Vibration 6 0.595 1.980 5.114 Vibration 7 0.596 1.975 4.588 Vibration 8 0.597 1.973 4.440 Vibration 9 0.601 1.960 3.790 Vibration 10 0.605 1.946 3.386 Vibration 11 0.610 1.928 3.015 Vibration 12 0.614 1.915 2.826 Vibration 13 0.618 1.903 2.678 Vibration 14 0.623 1.887 2.510 Vibration 15 0.626 1.878 2.421 Vibration 16 0.632 1.858 2.257 Vibration 17 0.647 1.812 1.967 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.729 1.597 Vibration 20 0.681 1.707 1.522 Vibration 21 0.685 1.697 1.488 Vibration 22 0.697 1.659 1.376 Vibration 23 0.720 1.594 1.208 Vibration 24 0.730 1.567 1.149 Vibration 25 0.744 1.528 1.068 Vibration 26 0.752 1.506 1.026 Vibration 27 0.763 1.478 0.976 Vibration 28 0.771 1.457 0.940 Vibration 29 0.801 1.380 0.823 Vibration 30 0.807 1.365 0.801 Vibration 31 0.817 1.341 0.769 Vibration 32 0.818 1.338 0.766 Vibration 33 0.841 1.284 0.698 Vibration 34 0.891 1.171 0.575 Vibration 35 0.895 1.161 0.565 Vibration 36 0.909 1.131 0.536 Vibration 37 0.916 1.116 0.522 Vibration 38 0.931 1.086 0.495 Vibration 39 0.936 1.076 0.486 Vibration 40 0.946 1.057 0.470 Vibration 41 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.840440-111 -111.075493 -255.760775 Total V=0 0.276958D+28 27.442414 63.188493 Vib (Bot) 0.890829-127 -127.050205 -292.543909 Vib (Bot) 1 0.145399D+02 1.162561 2.676895 Vib (Bot) 2 0.112670D+02 1.051810 2.421882 Vib (Bot) 3 0.817719D+01 0.912604 2.101348 Vib (Bot) 4 0.713004D+01 0.853092 1.964317 Vib (Bot) 5 0.519091D+01 0.715244 1.646909 Vib (Bot) 6 0.480691D+01 0.681866 1.570055 Vib (Bot) 7 0.367888D+01 0.565715 1.302607 Vib (Bot) 8 0.341143D+01 0.532937 1.227133 Vib (Bot) 9 0.244405D+01 0.388110 0.893657 Vib (Bot) 10 0.197976D+01 0.296613 0.682976 Vib (Bot) 11 0.162685D+01 0.211347 0.486645 Vib (Bot) 12 0.147000D+01 0.167317 0.385263 Vib (Bot) 13 0.135642D+01 0.132393 0.304847 Vib (Bot) 14 0.123567D+01 0.091903 0.211614 Vib (Bot) 15 0.117571D+01 0.070300 0.161871 Vib (Bot) 16 0.107122D+01 0.029878 0.068796 Vib (Bot) 17 0.903184D+00 -0.044224 -0.101829 Vib (Bot) 18 0.834947D+00 -0.078341 -0.180387 Vib (Bot) 19 0.716148D+00 -0.144997 -0.333869 Vib (Bot) 20 0.681485D+00 -0.166544 -0.383482 Vib (Bot) 21 0.665903D+00 -0.176589 -0.406611 Vib (Bot) 22 0.615720D+00 -0.210616 -0.484962 Vib (Bot) 23 0.544504D+00 -0.263999 -0.607881 Vib (Bot) 24 0.520185D+00 -0.283842 -0.653571 Vib (Bot) 25 0.487512D+00 -0.312014 -0.718440 Vib (Bot) 26 0.470683D+00 -0.327271 -0.753570 Vib (Bot) 27 0.450906D+00 -0.345914 -0.796497 Vib (Bot) 28 0.436904D+00 -0.359614 -0.828041 Vib (Bot) 29 0.391477D+00 -0.407294 -0.937830 Vib (Bot) 30 0.383252D+00 -0.416516 -0.959063 Vib (Bot) 31 0.370932D+00 -0.430705 -0.991735 Vib (Bot) 32 0.369581D+00 -0.432290 -0.995385 Vib (Bot) 33 0.343721D+00 -0.463794 -1.067925 Vib (Bot) 34 0.297110D+00 -0.527083 -1.213653 Vib (Bot) 35 0.293276D+00 -0.532723 -1.226640 Vib (Bot) 36 0.282152D+00 -0.549517 -1.265311 Vib (Bot) 37 0.276993D+00 -0.557531 -1.283762 Vib (Bot) 38 0.266473D+00 -0.574346 -1.322482 Vib (Bot) 39 0.263159D+00 -0.579782 -1.334996 Vib (Bot) 40 0.256799D+00 -0.590407 -1.359462 Vib (Bot) 41 0.248231D+00 -0.605144 -1.393395 Vib (V=0) 0.293563D+12 11.467702 26.405359 Vib (V=0) 1 0.150485D+02 1.177493 2.711277 Vib (V=0) 2 0.117781D+02 1.071077 2.466245 Vib (V=0) 3 0.869246D+01 0.939143 2.162456 Vib (V=0) 4 0.764755D+01 0.883522 2.034385 Vib (V=0) 5 0.571494D+01 0.757011 1.743083 Vib (V=0) 6 0.533285D+01 0.726959 1.673885 Vib (V=0) 7 0.421270D+01 0.624560 1.438103 Vib (V=0) 8 0.394788D+01 0.596364 1.373179 Vib (V=0) 9 0.299467D+01 0.476349 1.096835 Vib (V=0) 10 0.254192D+01 0.405163 0.932921 Vib (V=0) 11 0.220195D+01 0.342808 0.789344 Vib (V=0) 12 0.205271D+01 0.312327 0.719160 Vib (V=0) 13 0.194564D+01 0.289062 0.665590 Vib (V=0) 14 0.183300D+01 0.263162 0.605953 Vib (V=0) 15 0.177761D+01 0.249837 0.575270 Vib (V=0) 16 0.168216D+01 0.225868 0.520080 Vib (V=0) 17 0.153235D+01 0.185357 0.426801 Vib (V=0) 18 0.147321D+01 0.168265 0.387443 Vib (V=0) 19 0.137342D+01 0.137804 0.317306 Vib (V=0) 20 0.134523D+01 0.128798 0.296568 Vib (V=0) 21 0.133272D+01 0.124740 0.287224 Vib (V=0) 22 0.129317D+01 0.111654 0.257093 Vib (V=0) 23 0.123925D+01 0.093157 0.214503 Vib (V=0) 24 0.122152D+01 0.086901 0.200097 Vib (V=0) 25 0.119833D+01 0.078577 0.180931 Vib (V=0) 26 0.118669D+01 0.074337 0.171168 Vib (V=0) 27 0.117329D+01 0.069404 0.159810 Vib (V=0) 28 0.116399D+01 0.065950 0.151855 Vib (V=0) 29 0.113502D+01 0.055005 0.126653 Vib (V=0) 30 0.112999D+01 0.053073 0.122205 Vib (V=0) 31 0.112257D+01 0.050213 0.115619 Vib (V=0) 32 0.112176D+01 0.049901 0.114902 Vib (V=0) 33 0.110675D+01 0.044049 0.101427 Vib (V=0) 34 0.108161D+01 0.034072 0.078454 Vib (V=0) 35 0.107966D+01 0.033289 0.076650 Vib (V=0) 36 0.107412D+01 0.031051 0.071498 Vib (V=0) 37 0.107160D+01 0.030032 0.069152 Vib (V=0) 38 0.106658D+01 0.027992 0.064453 Vib (V=0) 39 0.106502D+01 0.027360 0.062998 Vib (V=0) 40 0.106209D+01 0.026161 0.060239 Vib (V=0) 41 0.105823D+01 0.024579 0.056596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277786D+08 7.443710 17.139776 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002526 -0.000007752 0.000006953 2 9 0.000001626 0.000001222 0.000004204 3 9 0.000008493 0.000008169 0.000011227 4 8 -0.000004876 -0.000017731 -0.000006025 5 1 -0.000002027 0.000000479 0.000000939 6 7 -0.000004845 -0.000004243 -0.000002371 7 7 0.000003987 -0.000000212 -0.000002364 8 7 -0.000007326 -0.000001148 0.000003224 9 7 -0.000000585 -0.000005929 -0.000012322 10 7 0.000001239 0.000000010 0.000006038 11 6 -0.000000576 0.000007253 -0.000000362 12 6 0.000006228 0.000000491 -0.000007569 13 6 -0.000004677 -0.000000718 0.000004153 14 6 0.000002739 0.000022151 -0.000010028 15 6 0.000005452 -0.000020036 0.000009305 16 6 0.000002108 0.000010872 -0.000000693 17 6 -0.000004644 -0.000010513 -0.000009408 18 6 -0.000002466 0.000013932 0.000003310 19 6 0.000009465 -0.000005890 0.000012811 20 6 -0.000020061 0.000008957 -0.000025464 21 6 -0.000002443 -0.000001551 0.000004466 22 6 0.000003424 0.000015367 0.000003095 23 6 0.000003083 0.000001998 -0.000005645 24 6 0.000000079 -0.000004419 0.000006232 25 6 -0.000000027 -0.000001265 0.000003201 26 6 0.000000876 -0.000005767 -0.000004240 27 6 0.000000538 -0.000002443 0.000006704 28 6 0.000001398 -0.000002852 0.000001926 29 6 0.000000786 0.000004558 -0.000000724 30 6 0.000003267 0.000000089 0.000000974 31 6 0.000002718 -0.000005752 -0.000007637 32 1 -0.000002029 0.000000408 0.000000340 33 1 -0.000001019 0.000004560 0.000000597 34 1 -0.000001825 0.000000518 0.000005475 35 1 -0.000001426 -0.000001665 0.000001430 36 1 -0.000001928 0.000000111 -0.000001279 37 1 0.000001903 -0.000000196 -0.000001481 38 1 -0.000000554 0.000001865 0.000001258 39 1 0.000001825 -0.000000820 -0.000002169 40 1 0.000002083 -0.000003343 0.000000131 41 1 0.000000297 -0.000001082 0.000002065 42 1 0.000002579 -0.000000178 -0.000000521 43 1 -0.000000331 0.000002496 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025464 RMS 0.000006348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019072 RMS 0.000003025 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 --- 0.00097 0.00212 0.00243 0.00517 0.00573 Eigenvalues --- 0.00782 0.00929 0.01263 0.01497 0.01522 Eigenvalues --- 0.01562 0.01630 0.01723 0.01800 0.01869 Eigenvalues --- 0.01974 0.02194 0.02259 0.02291 0.02317 Eigenvalues --- 0.02373 0.02460 0.02640 0.02694 0.02728 Eigenvalues --- 0.02791 0.02889 0.03144 0.03278 0.03489 Eigenvalues --- 0.03650 0.04212 0.04250 0.04592 0.05109 Eigenvalues --- 0.05664 0.05796 0.06386 0.06430 0.06971 Eigenvalues --- 0.07237 0.08268 0.08311 0.09733 0.10847 Eigenvalues --- 0.10917 0.11001 0.11280 0.11529 0.11674 Eigenvalues --- 0.11727 0.11913 0.11958 0.12532 0.12739 Eigenvalues --- 0.13094 0.14992 0.15699 0.15841 0.15891 Eigenvalues --- 0.17336 0.17475 0.17552 0.17738 0.19221 Eigenvalues --- 0.19272 0.19414 0.19580 0.20115 0.20918 Eigenvalues --- 0.21514 0.22331 0.23076 0.23288 0.23883 Eigenvalues --- 0.25379 0.26252 0.26482 0.26878 0.27741 Eigenvalues --- 0.28854 0.29249 0.30641 0.32964 0.33050 Eigenvalues --- 0.34117 0.34175 0.34636 0.34932 0.35644 Eigenvalues --- 0.35742 0.35804 0.36053 0.36363 0.36388 Eigenvalues --- 0.36395 0.36546 0.36804 0.36902 0.37316 Eigenvalues --- 0.37405 0.37610 0.37827 0.39048 0.41254 Eigenvalues --- 0.41486 0.41591 0.42035 0.42937 0.44179 Eigenvalues --- 0.45264 0.45315 0.46082 0.46868 0.47900 Eigenvalues --- 0.50498 0.50811 0.51047 0.51770 0.51952 Eigenvalues --- 0.54100 0.59700 1.21855 Angle between quadratic step and forces= 78.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00165883 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00001 0.00000 0.00007 0.00007 3.37618 R2 3.19016 -0.00001 0.00000 -0.00004 -0.00004 3.19013 R3 2.58128 -0.00000 0.00000 -0.00002 -0.00002 2.58126 R4 2.62881 0.00002 0.00000 0.00007 0.00007 2.62888 R5 1.82413 0.00000 0.00000 0.00001 0.00001 1.82414 R6 2.68285 0.00002 0.00000 0.00008 0.00008 2.68293 R7 2.57711 0.00000 0.00000 0.00001 0.00001 2.57713 R8 2.49785 -0.00000 0.00000 -0.00001 -0.00001 2.49784 R9 2.57432 0.00000 0.00000 0.00001 0.00001 2.57433 R10 2.49520 -0.00000 0.00000 -0.00001 -0.00001 2.49519 R11 2.55254 0.00000 0.00000 0.00001 0.00001 2.55254 R12 2.74001 0.00000 0.00000 0.00001 0.00001 2.74002 R13 2.54308 -0.00001 0.00000 -0.00004 -0.00004 2.54305 R14 2.52641 0.00001 0.00000 0.00002 0.00002 2.52643 R15 2.18448 0.00001 0.00000 0.00001 0.00001 2.18448 R16 2.03974 -0.00000 0.00000 -0.00000 -0.00000 2.03974 R17 2.03724 -0.00000 0.00000 -0.00001 -0.00001 2.03723 R18 2.94946 -0.00000 0.00000 -0.00001 -0.00001 2.94944 R19 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R20 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R21 2.96784 -0.00001 0.00000 -0.00010 -0.00010 2.96773 R22 2.80636 0.00000 0.00000 0.00004 0.00004 2.80640 R23 2.64714 -0.00001 0.00000 -0.00002 -0.00002 2.64712 R24 2.63954 0.00001 0.00000 0.00003 0.00003 2.63957 R25 2.61807 -0.00000 0.00000 0.00001 0.00001 2.61808 R26 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 R27 2.63234 0.00001 0.00000 0.00002 0.00002 2.63236 R28 2.62160 0.00000 0.00000 0.00001 0.00001 2.62161 R29 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05422 R30 2.58020 -0.00001 0.00000 -0.00005 -0.00005 2.58015 R31 2.60626 -0.00000 0.00000 -0.00001 -0.00001 2.60625 R32 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04722 R33 2.66377 -0.00000 0.00000 0.00001 0.00001 2.66378 R34 2.03961 -0.00000 0.00000 -0.00000 -0.00000 2.03961 R35 2.78703 0.00000 0.00000 0.00001 0.00001 2.78704 R36 2.65155 0.00000 0.00000 0.00001 0.00001 2.65156 R37 2.65277 0.00000 0.00000 0.00001 0.00001 2.65278 R38 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R39 2.04534 -0.00000 0.00000 -0.00002 -0.00002 2.04532 R40 2.64983 -0.00000 0.00000 -0.00000 -0.00000 2.64983 R41 2.04533 -0.00000 0.00000 -0.00001 -0.00001 2.04532 R42 2.65184 0.00000 0.00000 0.00001 0.00001 2.65184 R43 2.70210 -0.00000 0.00000 -0.00001 -0.00001 2.70209 R44 2.61934 -0.00000 0.00000 -0.00001 -0.00001 2.61934 R45 2.04567 -0.00000 0.00000 -0.00001 -0.00001 2.04566 R46 2.04402 -0.00000 0.00000 -0.00001 -0.00001 2.04401 A1 1.55115 0.00000 0.00000 -0.00001 -0.00001 1.55114 A2 1.92281 -0.00000 0.00000 -0.00005 -0.00005 1.92276 A3 1.79548 -0.00000 0.00000 -0.00001 -0.00001 1.79547 A4 1.79240 0.00000 0.00000 0.00001 0.00001 1.79241 A5 1.90849 -0.00000 0.00000 -0.00001 -0.00001 1.90848 A6 2.11619 -0.00000 0.00000 -0.00002 -0.00002 2.11617 A7 2.25845 0.00000 0.00000 0.00003 0.00003 2.25848 A8 1.96771 0.00000 0.00000 0.00004 0.00004 1.96775 A9 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A10 2.15427 -0.00000 0.00000 -0.00001 -0.00001 2.15427 A11 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A12 1.92511 0.00000 0.00000 0.00001 0.00001 1.92513 A13 2.21277 0.00000 0.00000 0.00003 0.00003 2.21280 A14 2.14530 -0.00001 0.00000 -0.00004 -0.00004 2.14525 A15 1.96880 0.00000 0.00000 0.00001 0.00001 1.96881 A16 1.87868 -0.00000 0.00000 -0.00004 -0.00004 1.87864 A17 1.89985 0.00000 0.00000 0.00004 0.00004 1.89989 A18 1.92712 0.00000 0.00000 0.00002 0.00002 1.92714 A19 1.87950 -0.00000 0.00000 -0.00000 -0.00000 1.87950 A20 1.90935 -0.00000 0.00000 -0.00002 -0.00002 1.90933 A21 1.82885 0.00000 0.00000 -0.00004 -0.00004 1.82881 A22 1.95708 -0.00000 0.00000 -0.00004 -0.00004 1.95704 A23 1.94802 0.00000 0.00000 -0.00001 -0.00001 1.94801 A24 1.95010 0.00000 0.00000 0.00003 0.00003 1.95014 A25 1.92444 -0.00000 0.00000 -0.00002 -0.00002 1.92442 A26 1.85720 -0.00000 0.00000 0.00007 0.00007 1.85726 A27 2.09725 -0.00000 0.00000 0.00001 0.00001 2.09726 A28 2.13775 0.00001 0.00000 0.00002 0.00002 2.13777 A29 2.04757 -0.00000 0.00000 -0.00004 -0.00004 2.04753 A30 2.07326 0.00000 0.00000 0.00003 0.00003 2.07329 A31 2.14447 -0.00001 0.00000 -0.00008 -0.00008 2.14439 A32 2.06424 0.00000 0.00000 0.00005 0.00005 2.06429 A33 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05686 A34 2.08524 0.00001 0.00000 0.00002 0.00002 2.08526 A35 2.14021 -0.00000 0.00000 -0.00002 -0.00002 2.14019 A36 2.06790 -0.00000 0.00000 -0.00001 -0.00001 2.06788 A37 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07221 A38 2.14197 0.00000 0.00000 0.00003 0.00003 2.14200 A39 2.07297 0.00000 0.00000 0.00002 0.00002 2.07298 A40 2.04321 -0.00000 0.00000 -0.00002 -0.00002 2.04318 A41 2.07745 -0.00000 0.00000 0.00001 0.00001 2.07746 A42 2.16173 0.00000 0.00000 0.00002 0.00002 2.16175 A43 2.24087 0.00000 0.00000 -0.00001 -0.00001 2.24086 A44 2.03719 -0.00000 0.00000 -0.00000 -0.00000 2.03719 A45 2.00512 -0.00000 0.00000 0.00002 0.00002 2.00514 A46 1.95883 -0.00000 0.00000 -0.00002 -0.00002 1.95880 A47 2.19587 0.00000 0.00000 -0.00002 -0.00002 2.19585 A48 2.12747 0.00000 0.00000 0.00005 0.00005 2.12751 A49 1.95516 0.00000 0.00000 0.00003 0.00003 1.95520 A50 2.09702 -0.00000 0.00000 -0.00004 -0.00004 2.09698 A51 2.23097 -0.00000 0.00000 0.00001 0.00001 2.23098 A52 1.99186 -0.00000 0.00000 -0.00004 -0.00004 1.99182 A53 2.10702 0.00000 0.00000 0.00001 0.00001 2.10702 A54 2.18425 0.00000 0.00000 0.00003 0.00003 2.18429 A55 2.11939 0.00000 0.00000 0.00003 0.00003 2.11941 A56 2.08650 -0.00000 0.00000 -0.00001 -0.00001 2.08650 A57 2.07730 0.00000 0.00000 -0.00002 -0.00002 2.07728 A58 2.10691 -0.00000 0.00000 0.00001 0.00001 2.10692 A59 2.10907 0.00000 0.00000 0.00004 0.00004 2.10910 A60 2.06718 -0.00000 0.00000 -0.00004 -0.00004 2.06714 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.09799 -0.00000 0.00000 -0.00001 -0.00001 2.09798 A63 2.09455 0.00000 0.00000 0.00001 0.00001 2.09455 A64 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A65 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A66 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A67 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A68 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A69 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A70 2.10652 0.00000 0.00000 0.00001 0.00001 2.10654 A71 2.08333 0.00000 0.00000 -0.00000 -0.00000 2.08333 A72 2.09333 -0.00000 0.00000 -0.00001 -0.00001 2.09332 A73 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 A74 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D1 -0.00700 -0.00000 0.00000 -0.00004 -0.00004 -0.00703 D2 3.08663 -0.00000 0.00000 -0.00004 -0.00004 3.08660 D3 0.00076 0.00000 0.00000 0.00006 0.00006 0.00083 D4 3.13433 0.00000 0.00000 0.00025 0.00025 3.13458 D5 -2.80381 -0.00000 0.00000 -0.00081 -0.00081 -2.80462 D6 -0.68527 0.00000 0.00000 -0.00081 -0.00081 -0.68608 D7 1.39668 -0.00000 0.00000 -0.00076 -0.00076 1.39592 D8 0.00260 -0.00000 0.00000 -0.00002 -0.00002 0.00258 D9 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D10 -0.00280 0.00000 0.00000 0.00004 0.00004 -0.00276 D11 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D12 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D13 -3.13191 0.00000 0.00000 -0.00001 -0.00001 -3.13192 D14 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D15 -3.13580 -0.00000 0.00000 -0.00002 -0.00002 -3.13582 D16 0.00223 -0.00000 0.00000 -0.00005 -0.00005 0.00218 D17 -3.14137 -0.00000 0.00000 -0.00002 -0.00002 -3.14138 D18 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13251 D19 -0.01109 0.00000 0.00000 0.00004 0.00004 -0.01105 D20 1.76103 0.00000 0.00000 0.00028 0.00028 1.76131 D21 -0.36929 -0.00000 0.00000 0.00028 0.00028 -0.36900 D22 -2.43716 0.00000 0.00000 0.00031 0.00031 -2.43685 D23 -1.36808 0.00000 0.00000 0.00022 0.00022 -1.36785 D24 2.78479 -0.00000 0.00000 0.00022 0.00022 2.78502 D25 0.71692 0.00000 0.00000 0.00025 0.00025 0.71717 D26 0.01162 0.00000 0.00000 -0.00000 -0.00000 0.01162 D27 -3.08416 0.00000 0.00000 0.00000 0.00000 -3.08416 D28 -0.01125 -0.00000 0.00000 0.00005 0.00005 -0.01120 D29 3.14142 -0.00000 0.00000 -0.00007 -0.00007 3.14135 D30 1.13860 0.00000 0.00000 0.00010 0.00010 1.13870 D31 -0.98453 0.00000 0.00000 0.00015 0.00015 -0.98438 D32 -3.04612 0.00000 0.00000 0.00006 0.00006 -3.04606 D33 -3.04179 -0.00000 0.00000 0.00007 0.00007 -3.04171 D34 1.11827 0.00000 0.00000 0.00012 0.00012 1.11840 D35 -0.94332 0.00000 0.00000 0.00003 0.00003 -0.94329 D36 -0.95813 -0.00000 0.00000 0.00006 0.00006 -0.95808 D37 -3.08126 0.00000 0.00000 0.00011 0.00011 -3.08115 D38 1.14033 -0.00000 0.00000 0.00001 0.00001 1.14035 D39 -0.02816 0.00000 0.00000 0.00003 0.00003 -0.02813 D40 -3.13087 -0.00000 0.00000 0.00003 0.00003 -3.13084 D41 2.01916 0.00000 0.00000 -0.00002 -0.00002 2.01914 D42 -1.08355 0.00000 0.00000 -0.00002 -0.00002 -1.08357 D43 -2.16265 0.00000 0.00000 0.00002 0.00002 -2.16263 D44 1.01783 -0.00000 0.00000 0.00002 0.00002 1.01785 D45 0.09009 0.00000 0.00000 0.00065 0.00065 0.09074 D46 -3.04676 0.00000 0.00000 0.00058 0.00058 -3.04618 D47 -1.93503 0.00000 0.00000 0.00071 0.00071 -1.93433 D48 1.21129 0.00000 0.00000 0.00065 0.00065 1.21194 D49 2.23030 -0.00000 0.00000 0.00064 0.00064 2.23093 D50 -0.90656 -0.00000 0.00000 0.00058 0.00058 -0.90599 D51 -3.12102 -0.00000 0.00000 0.00001 0.00001 -3.12100 D52 -0.03335 0.00000 0.00000 0.00016 0.00016 -0.03319 D53 -0.01634 0.00000 0.00000 0.00001 0.00001 -0.01632 D54 3.07133 0.00000 0.00000 0.00016 0.00016 3.07149 D55 0.06181 -0.00000 0.00000 -0.00008 -0.00008 0.06173 D56 -3.12319 0.00000 0.00000 -0.00002 -0.00002 -3.12321 D57 -3.04194 -0.00000 0.00000 -0.00008 -0.00008 -3.04202 D58 0.05623 0.00000 0.00000 -0.00002 -0.00002 0.05622 D59 3.13929 0.00000 0.00000 0.00003 0.00003 3.13932 D60 -0.04722 -0.00000 0.00000 -0.00002 -0.00002 -0.04724 D61 0.04913 -0.00000 0.00000 -0.00010 -0.00010 0.04902 D62 -3.13739 -0.00000 0.00000 -0.00015 -0.00015 -3.13754 D63 -3.11431 -0.00000 0.00000 -0.00003 -0.00003 -3.11435 D64 0.07606 -0.00000 0.00000 -0.00004 -0.00004 0.07602 D65 0.07290 0.00000 0.00000 0.00002 0.00002 0.07292 D66 -3.01991 0.00000 0.00000 0.00001 0.00001 -3.01990 D67 -0.03311 -0.00000 0.00000 -0.00002 -0.00002 -0.03313 D68 3.05763 -0.00000 0.00000 -0.00001 -0.00001 3.05762 D69 3.06626 0.00000 0.00000 0.00008 0.00008 3.06635 D70 -0.03111 -0.00000 0.00000 0.00002 0.00002 -0.03110 D71 0.06311 0.00000 0.00000 0.00003 0.00003 0.06314 D72 -3.13078 0.00000 0.00000 0.00002 0.00002 -3.13076 D73 -3.08314 0.00000 0.00000 0.00009 0.00009 -3.08305 D74 0.00616 0.00000 0.00000 0.00008 0.00008 0.00624 D75 0.00572 0.00000 0.00000 -0.00008 -0.00008 0.00564 D76 3.13566 -0.00000 0.00000 0.00005 0.00005 3.13571 D77 -3.12708 -0.00000 0.00000 -0.00028 -0.00028 -3.12737 D78 0.00286 -0.00000 0.00000 -0.00015 -0.00015 0.00270 D79 -3.03289 -0.00000 0.00000 -0.00322 -0.00322 -3.03610 D80 0.10749 -0.00000 0.00000 -0.00316 -0.00316 0.10434 D81 0.12108 -0.00000 0.00000 -0.00336 -0.00336 0.11772 D82 -3.02173 -0.00000 0.00000 -0.00330 -0.00330 -3.02502 D83 -3.14070 -0.00000 0.00000 0.00006 0.00006 -3.14065 D84 0.00881 -0.00000 0.00000 -0.00016 -0.00016 0.00865 D85 0.00210 -0.00000 0.00000 -0.00001 -0.00001 0.00209 D86 -3.13158 -0.00000 0.00000 -0.00022 -0.00022 -3.13180 D87 3.13970 0.00000 0.00000 -0.00003 -0.00003 3.13966 D88 0.00058 0.00000 0.00000 -0.00005 -0.00005 0.00052 D89 -0.00308 0.00000 0.00000 0.00003 0.00003 -0.00305 D90 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D91 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D92 -3.13933 -0.00000 0.00000 -0.00007 -0.00007 -3.13940 D93 3.13392 0.00000 0.00000 0.00020 0.00020 3.13412 D94 -0.00546 0.00000 0.00000 0.00013 0.00013 -0.00533 D95 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D96 3.14078 -0.00000 0.00000 -0.00002 -0.00002 3.14075 D97 3.13811 0.00000 0.00000 0.00006 0.00006 3.13818 D98 -0.00302 0.00000 0.00000 0.00004 0.00004 -0.00298 D99 0.00030 0.00000 0.00000 0.00002 0.00002 0.00033 D100 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D101 3.14144 0.00000 0.00000 0.00005 0.00005 3.14149 D102 -0.00044 0.00000 0.00000 0.00007 0.00007 -0.00038 D103 0.00189 -0.00000 0.00000 -0.00004 -0.00004 0.00186 D104 3.14100 -0.00000 0.00000 -0.00001 -0.00001 3.14099 D105 -3.13941 -0.00000 0.00000 -0.00006 -0.00006 -3.13946 D106 -0.00030 -0.00000 0.00000 -0.00003 -0.00003 -0.00034 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009938 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-3.054279D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6881 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3659 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3911 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9653 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4197 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3218 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3623 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3507 -DE/DX = 0.0 ! ! R12 R(8,13) 1.45 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3457 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3369 -DE/DX = 0.0 ! ! R15 R(10,31) 1.156 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5608 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0858 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5705 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4851 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3968 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3854 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.393 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3873 -DE/DX = 0.0 ! ! R29 R(18,35) 1.087 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3654 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3792 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0833 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4096 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0793 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4748 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4038 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3871 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0823 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4022 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0823 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4033 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.874 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.1658 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8728 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6973 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3476 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2477 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4016 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.744 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7804 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4304 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7879 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3017 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7842 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.914 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8043 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6382 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8555 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4167 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.6873 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3968 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.783 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1303 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.613 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.7346 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.261 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.4134 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1642 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.4851 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.3151 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7908 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.8648 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.2752 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.8496 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4769 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.624 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.481 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7289 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7276 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7732 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0658 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.0295 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.8591 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3915 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7221 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8859 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.231 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8131 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8976 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.0245 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1481 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8257 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.1227 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.7236 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1504 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4333 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5474 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0193 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7177 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8427 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4383 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7852 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2055 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0091 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9669 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9709 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0622 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.815 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9562 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2288 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6957 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.366 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9381 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9864 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9947 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4029 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8489 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0474 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5981 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.693 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.3095 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 79.9803 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1479 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7347 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1581 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.9601 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0292 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.446 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.075 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6693 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1248 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.988 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.4795 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6332 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.9156 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.1424 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.6214 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.3723 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.5697 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.0907 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6656 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7094 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6416 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9863 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2428 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4006 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5264 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.2773 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0794 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.0465 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.8937 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5371 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.3371 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.6119 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3842 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.6883 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0839 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9095 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3183 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.199 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.5333 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.8287 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.439 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.8231 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.9093 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.8203 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.9015 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9352 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9835 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.5371 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9468 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.2952 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.221 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8701 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7066 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8087 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7679 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4389 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.3556 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.178 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0275 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.898 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1889 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.6887 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7817 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6175 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3791 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.646 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3573 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3232 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.663 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.185 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1549 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.956 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.978 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.7449 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.3211 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9457 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4957 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1199 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4387 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8894 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0298 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.175 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9654 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0027 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8743 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5717 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3053 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0731 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9518 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8042 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1709 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0187 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9967 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9939 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0216 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1064 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9652 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8781 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0193 -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 0.583857D+01 0.148402D+02 0.495015D+02 x 0.209124D+00 0.531540D+00 0.177303D+01 y -0.453690D+01 -0.115316D+02 -0.384654D+02 z 0.366902D+01 0.932573D+01 0.311073D+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 0.692793D+03 0.102661D+03 0.114226D+03 aniso 0.975037D+03 0.144486D+03 0.160762D+03 xx 0.290189D+03 0.430015D+02 0.478457D+02 yx -0.645259D+02 -0.956176D+01 -0.106389D+02 yy 0.589546D+03 0.873617D+02 0.972030D+02 zx 0.129519D+02 0.191927D+01 0.213548D+01 zy -0.313448D+03 -0.464482D+02 -0.516806D+02 zz 0.119864D+04 0.177621D+03 0.197630D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.62522425 17.73864444 1.45872744 9 -0.64683158 10.97756903 -9.24825366 9 5.55513006 19.22707113 -9.06411152 8 4.92878041 14.49780954 -2.54804921 1 3.16722442 14.02811145 -2.48685988 7 10.10575941 9.80790089 -6.53370766 7 9.45519330 13.49536911 -8.59219007 7 9.02140995 13.78141977 -6.07085307 7 3.18749672 22.08936492 -0.83083852 7 -0.84549160 34.34403980 5.55757356 6 10.09490964 11.09007571 -8.76919936 6 9.41914941 11.55556784 -4.88644504 6 8.23347009 16.18974550 -5.02837964 6 5.33673350 16.30777323 -4.48590287 6 3.73863879 15.72223161 -6.91721607 6 2.19418612 13.57428159 -7.00837867 6 0.84362667 13.08444091 -9.19706564 6 0.87781300 14.69769380 -11.27683830 6 2.45236242 16.79266430 -11.20826695 6 3.84630157 17.22950931 -9.08140540 6 4.60697907 18.88868395 -3.66005510 6 3.81430349 19.67050026 -1.30357516 6 2.72778068 20.31043869 3.11933129 6 2.59696342 22.48948156 1.59278234 6 1.85896861 25.02694971 2.47831167 6 1.47023906 25.53459038 5.05161723 6 0.77457817 27.93132435 5.85338426 6 0.45466491 29.87207784 4.07778650 6 0.84131071 29.38572535 1.49976398 6 1.53829815 26.98503341 0.71755689 6 -0.26416982 32.34502808 4.89578730 1 10.57935064 10.23584659 -10.55697756 1 9.19228623 11.31516335 -2.87620368 1 2.07737709 12.22646399 -5.47681692 1 -0.39079347 14.31279340 -12.84602068 1 4.69219250 20.36633652 -5.07441729 1 2.31878427 20.15229261 5.11124528 1 1.71905305 24.07085827 6.45838242 1 0.48264268 28.30654622 7.84269648 1 0.59426824 30.88424250 0.12929172 1 1.83629293 26.60570049 -1.26872315 1 8.77169066 17.65145939 -6.36406975 1 9.21776344 16.49707012 -3.24387197 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.583857D+01 0.148402D+02 0.495015D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.583857D+01 0.148402D+02 0.495015D+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 0.692793D+03 0.102661D+03 0.114226D+03 aniso 0.975037D+03 0.144486D+03 0.160762D+03 xx 0.288694D+03 0.427801D+02 0.475993D+02 yx -0.497022D+02 -0.736510D+01 -0.819478D+01 yy 0.649695D+03 0.962748D+02 0.107120D+03 zx 0.216632D+02 0.321015D+01 0.357177D+01 zy 0.362477D+03 0.537136D+02 0.597644D+02 zz 0.113999D+04 0.168929D+03 0.187959D+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,2.1049612439,5.3 391830125,7.7105105395\F,-0.4180222445,7.4521038333,1.4508151285\F,2.9 394321247,10.1792162124,4.7866962975\O,2.6889740785,5.9194989087,5.020 7528585\H,1.7544447574,5.7220156258,4.8813491927\N,5.3083932356,6.0436 836354,1.6687418184\N,4.9587348973,8.1120201978,2.5128305951\N,4.77974 38496,7.1665651594,3.4771247884\N,1.8694623763,7.7253013775,8.74644994 02\N,-0.0310984901,9.1421999938,15.9864263581\C,5.2718817033,7.3897307 198,1.452785249\C,4.992370021,5.9420183842,2.9481794554\C,4.40465367,7 .5326445501,4.8290288422\C,2.8843238884,7.322676555,5.1128621679\C,1.9 879360064,8.113018452,4.0938658291\C,1.1501356165,7.4213585166,3.20958 6237\C,0.3900988348,8.1460356765,2.30593359\C,0.3833465424,9.538693474 3,2.2770457949\C,1.2361535336,10.2222751959,3.1314572227\C,2.017476618 7,9.5057676882,3.991936326\C,2.5374549117,7.8358222949,6.4625934416\C, 2.1700551836,7.1199796538,7.5827272773\C,1.6851643322,5.5045247325,9.3 37262193\C,1.60676775,6.8565886979,9.7281244918\C,1.2562798642,7.33065 42764,11.0799949295\C,1.1041006681,6.4380174132,12.15183474\C,0.773136 7782,6.9000503961,13.4171784399\C,0.5878780698,8.2734726642,13.6308212 119\C,0.739058605,9.1751183658,12.566206023\C,1.0710588578,8.703736488 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