Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_toluene.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-44926.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= 44928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=toluene) ----------------------------------------------------------------- 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=13,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.81D-07 NBFU= 753 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3273 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2708 2016. EnCoef did 3 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01408 SCF Done: E(RB3LYP) = -1755.11506866 A.U. after 23 cycles NFock= 23 Conv=0.73D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93449 -24.69980 -24.69511 -19.17576 -14.41564 Alpha occ. eigenvalues -- -14.36091 -14.35049 -14.33360 -14.31842 -10.30170 Alpha occ. eigenvalues -- -10.28660 -10.27394 -10.26734 -10.26660 -10.26073 Alpha occ. eigenvalues -- -10.25030 -10.24944 -10.24760 -10.24361 -10.23242 Alpha occ. eigenvalues -- -10.23196 -10.22822 -10.22711 -10.22053 -10.21895 Alpha occ. eigenvalues -- -10.21758 -10.21157 -10.20203 -10.19485 -10.17922 Alpha occ. eigenvalues -- -8.01963 -5.98208 -5.97842 -5.97637 -1.23827 Alpha occ. eigenvalues -- -1.23033 -1.09716 -1.08482 -1.01536 -0.93561 Alpha occ. eigenvalues -- -0.92460 -0.90525 -0.88869 -0.86444 -0.85166 Alpha occ. eigenvalues -- -0.85100 -0.82382 -0.79206 -0.79070 -0.76625 Alpha occ. eigenvalues -- -0.75917 -0.73639 -0.68925 -0.67917 -0.65227 Alpha occ. eigenvalues -- -0.64770 -0.63478 -0.62874 -0.62000 -0.60970 Alpha occ. eigenvalues -- -0.59599 -0.58688 -0.56912 -0.56231 -0.55229 Alpha occ. eigenvalues -- -0.54439 -0.53394 -0.52152 -0.51774 -0.50961 Alpha occ. eigenvalues -- -0.49832 -0.48651 -0.48307 -0.47848 -0.47540 Alpha occ. eigenvalues -- -0.46831 -0.46341 -0.46112 -0.45316 -0.45047 Alpha occ. eigenvalues -- -0.44485 -0.44311 -0.43655 -0.43220 -0.42759 Alpha occ. eigenvalues -- -0.42472 -0.40682 -0.40372 -0.39742 -0.39127 Alpha occ. eigenvalues -- -0.38686 -0.38330 -0.38001 -0.36841 -0.35811 Alpha occ. eigenvalues -- -0.34678 -0.34150 -0.33900 -0.33186 -0.32469 Alpha occ. eigenvalues -- -0.30776 -0.29730 -0.29672 -0.28480 -0.27669 Alpha occ. eigenvalues -- -0.27408 -0.25510 -0.20573 Alpha virt. eigenvalues -- -0.17474 -0.09566 -0.05239 -0.04034 -0.02790 Alpha virt. eigenvalues -- -0.02585 -0.02112 -0.01983 -0.01208 -0.00937 Alpha virt. eigenvalues -- -0.00152 0.00080 0.00760 0.00855 0.01017 Alpha virt. eigenvalues -- 0.01181 0.01814 0.01975 0.02254 0.02786 Alpha virt. eigenvalues -- 0.02809 0.03106 0.03406 0.03793 0.04125 Alpha virt. eigenvalues -- 0.04383 0.04811 0.04964 0.05562 0.05902 Alpha virt. eigenvalues -- 0.06099 0.06404 0.06658 0.06753 0.07016 Alpha virt. eigenvalues -- 0.07341 0.07559 0.08020 0.08087 0.08279 Alpha virt. eigenvalues -- 0.08734 0.08928 0.09318 0.09462 0.09754 Alpha virt. eigenvalues -- 0.10015 0.10170 0.10436 0.10585 0.10840 Alpha virt. eigenvalues -- 0.11142 0.11709 0.11895 0.11936 0.12131 Alpha virt. eigenvalues -- 0.12249 0.12341 0.12497 0.12744 0.12877 Alpha virt. eigenvalues -- 0.13003 0.13157 0.13294 0.13544 0.13806 Alpha virt. eigenvalues -- 0.13933 0.14048 0.14402 0.14650 0.14883 Alpha virt. eigenvalues -- 0.14991 0.15157 0.15352 0.15632 0.15892 Alpha virt. eigenvalues -- 0.16181 0.16335 0.16672 0.17039 0.17431 Alpha virt. eigenvalues -- 0.17459 0.17921 0.18071 0.18307 0.18425 Alpha virt. eigenvalues -- 0.18662 0.18916 0.18949 0.19404 0.19480 Alpha virt. eigenvalues -- 0.19941 0.20164 0.20318 0.20428 0.20741 Alpha virt. eigenvalues -- 0.20984 0.21381 0.21761 0.21896 0.22294 Alpha virt. eigenvalues -- 0.22464 0.22742 0.22872 0.23101 0.23276 Alpha virt. eigenvalues -- 0.23396 0.23964 0.23989 0.24228 0.24500 Alpha virt. eigenvalues -- 0.24871 0.25034 0.25107 0.25420 0.25562 Alpha virt. eigenvalues -- 0.25727 0.26081 0.26459 0.26539 0.26547 Alpha virt. eigenvalues -- 0.26960 0.27092 0.27278 0.27665 0.27934 Alpha virt. eigenvalues -- 0.28330 0.28345 0.28700 0.28831 0.29005 Alpha virt. eigenvalues -- 0.29496 0.29691 0.29960 0.30122 0.30329 Alpha virt. eigenvalues -- 0.30493 0.30700 0.30926 0.31136 0.31724 Alpha virt. eigenvalues -- 0.32033 0.32393 0.32608 0.32903 0.33388 Alpha virt. eigenvalues -- 0.33750 0.34201 0.34590 0.34836 0.35121 Alpha virt. eigenvalues -- 0.35250 0.35456 0.36044 0.36358 0.36507 Alpha 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0.131674 0.021355 23 C -5.188815 0.000025 0.001073 0.008448 0.021210 -0.000269 24 C 3.909956 -0.000047 -0.009337 -0.083878 0.065104 0.000740 25 C 0.420355 0.000000 -0.000495 0.000127 0.007952 0.000010 26 C -0.480432 0.000000 -0.000020 -0.002820 0.007516 0.000004 27 C -0.261057 0.000000 0.000006 -0.000097 0.001014 -0.000000 28 C -0.024453 -0.000000 -0.000006 0.000041 0.000074 0.000000 29 C 0.096830 -0.000000 -0.000050 0.000520 -0.001711 -0.000001 30 C 0.713696 -0.000002 0.000078 0.004620 -0.006002 -0.000008 31 C -0.019783 -0.000000 -0.000000 0.000002 0.000012 -0.000000 32 H 0.000177 -0.000116 -0.000053 -0.000173 0.000193 -0.075048 33 H 0.002427 -0.000089 -0.000038 -0.004352 -0.000640 -0.058252 34 H 0.013021 -0.021545 0.001892 0.009325 -0.036927 0.002751 35 H 0.000016 -0.006432 0.004098 -0.000271 -0.000695 -0.000191 36 H 0.019487 -0.000296 0.014415 0.024444 0.009639 -0.000835 37 H -0.232611 0.000000 -0.000009 -0.000522 -0.001442 0.000001 38 H 0.047079 0.000000 0.000003 0.000056 0.000247 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C -0.006369 1.614742 0.972021 23.381468 1.275758 -6.907964 23 C -0.030048 -0.114264 0.500360 1.275758 18.788026 -7.379487 24 C -0.044879 0.115086 0.800425 -6.907964 -7.379487 18.111112 25 C -0.011343 0.026595 -0.038721 -0.257722 -1.250287 1.122144 26 C -0.003094 -0.000373 0.185219 -1.705880 1.131254 -0.397553 27 C 0.000002 -0.001663 0.023231 0.581534 -0.353005 0.107060 28 C 0.000196 0.002447 -0.027770 -0.137168 -0.189929 -0.736679 29 C 0.004518 -0.008600 0.100590 -0.370569 0.261958 0.038779 30 C 0.014762 0.030921 -0.363445 -0.141780 -2.486395 0.324224 31 C -0.000005 0.000009 -0.002955 0.038055 -0.011239 0.350660 32 H 0.005545 -0.004630 0.001267 0.000757 0.000031 0.000029 33 H -0.005407 0.013635 0.011820 0.004499 -0.003027 0.002183 34 H 0.068352 0.039892 0.033688 0.019909 0.001957 -0.007719 35 H -0.070278 0.136226 -0.002952 -0.004779 0.000017 -0.000494 36 H 0.130522 0.148948 0.276143 0.090565 -0.030845 -0.041761 37 H 0.000505 -0.000091 0.009517 0.160231 0.620458 -0.244825 38 H -0.000180 -0.000010 0.000731 -0.072351 -0.050498 -0.007039 39 H 0.000007 -0.000007 0.000177 0.007084 0.014132 0.003768 40 H -0.000196 -0.000348 0.002137 0.005007 0.006062 0.002606 41 H 0.003351 0.004963 -0.005865 -0.022779 -0.002241 0.022259 42 H 0.000873 0.028946 0.171755 0.126051 -0.000095 0.026316 43 H -0.023598 -0.133077 -0.145343 -0.097428 0.054964 -0.077027 25 26 27 28 29 30 1 S 0.420355 -0.480432 -0.261057 -0.024453 0.096830 0.713696 2 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000495 -0.000020 0.000006 -0.000006 -0.000050 0.000078 4 O 0.000127 -0.002820 -0.000097 0.000041 0.000520 0.004620 5 H 0.007952 0.007516 0.001014 0.000074 -0.001711 -0.006002 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000015 -0.000018 0.000001 0.000000 0.000005 0.000080 8 N -0.001406 -0.000481 0.000011 0.000004 0.000158 0.001607 9 N -0.440351 -0.225834 -0.054232 0.009600 0.177308 0.500167 10 N 0.044342 0.045367 -0.038269 1.020624 0.034799 0.005618 11 C 0.000015 0.000025 -0.000001 0.000001 0.000002 0.000014 12 C -0.000697 -0.000340 -0.000003 0.000001 0.000120 0.000829 13 C 0.001571 0.000521 -0.002282 -0.000246 -0.000958 -0.021594 14 C -0.229299 -0.161780 0.037948 -0.013665 0.056960 0.054370 15 C 0.027717 0.021720 0.004765 -0.000447 0.009051 0.002745 16 C -0.021352 -0.001726 0.001153 -0.000290 0.003357 -0.005166 17 C -0.006204 -0.000887 0.000086 -0.000119 0.000626 -0.002478 18 C 0.002234 0.000532 0.000025 0.000089 -0.000286 0.000801 19 C -0.011343 -0.003094 0.000002 0.000196 0.004518 0.014762 20 C 0.026595 -0.000373 -0.001663 0.002447 -0.008600 0.030921 21 C -0.038721 0.185219 0.023231 -0.027770 0.100590 -0.363445 22 C -0.257722 -1.705880 0.581534 -0.137168 -0.370569 -0.141780 23 C -1.250287 1.131254 -0.353005 -0.189929 0.261958 -2.486395 24 C 1.122144 -0.397553 0.107060 -0.736679 0.038779 0.324224 25 C 9.784350 1.211807 -2.351465 0.559735 -1.956057 0.589103 26 C 1.211807 9.328404 -0.358378 0.699043 -0.731099 -0.844908 27 C -2.351465 -0.358378 11.279140 -1.070056 -2.000301 -0.450684 28 C 0.559735 0.699043 -1.070056 15.975974 0.275969 -0.101002 29 C -1.956057 -0.731099 -2.000301 0.275969 11.457409 -0.890842 30 C 0.589103 -0.844908 -0.450684 -0.101002 -0.890842 9.333680 31 C -2.045251 -1.648605 1.291856 -12.299644 -0.391086 -0.328452 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000204 -0.000016 -0.000002 -0.000001 -0.000010 0.000023 34 H -0.001198 -0.000403 -0.000067 0.000015 0.000074 0.000476 35 H 0.000021 0.000000 0.000001 0.000000 -0.000006 -0.000015 36 H 0.061459 0.009307 0.005605 -0.001073 -0.037101 -0.028663 37 H -0.084467 -0.006485 0.037399 0.002092 -0.000671 -0.065561 38 H -0.037609 0.504434 0.012653 -0.010056 -0.044030 0.003607 39 H 0.065095 -0.035825 0.263588 0.006686 0.076334 0.014433 40 H 0.051998 0.029919 0.063280 -0.027681 0.281451 -0.030796 41 H -0.099911 -0.020013 -0.041510 -0.036810 0.077176 0.433062 42 H 0.000368 0.001137 -0.000206 0.000010 -0.000484 -0.001342 43 H -0.003931 -0.000946 0.000414 -0.000384 0.000149 -0.005000 31 32 33 34 35 36 1 S -0.019783 0.000177 0.002427 0.013021 0.000016 0.019487 2 F -0.000000 -0.000116 -0.000089 -0.021545 -0.006432 -0.000296 3 F -0.000000 -0.000053 -0.000038 0.001892 0.004098 0.014415 4 O 0.000002 -0.000173 -0.004352 0.009325 -0.000271 0.024444 5 H 0.000012 0.000193 -0.000640 -0.036927 -0.000695 0.009639 6 N -0.000000 -0.075048 -0.058252 0.002751 -0.000191 -0.000835 7 N 0.000000 -0.081674 0.014043 0.000650 0.002342 -0.001784 8 N -0.000000 0.013018 -0.104085 0.019416 -0.000414 -0.004979 9 N -0.003918 -0.000002 -0.000304 0.000983 0.000057 -0.065652 10 N -0.859927 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.445106 0.027867 0.010735 0.000164 0.000982 12 C 0.000000 0.020708 0.430150 -0.017531 0.000457 -0.003331 13 C 0.000070 0.009836 -0.013632 -0.062586 -0.003220 -0.033877 14 C -0.000527 -0.003365 0.017889 -0.095033 -0.012741 -0.221854 15 C -0.000221 0.000986 0.022655 -0.204427 -0.016577 -0.087249 16 C 0.000033 0.000439 -0.014784 0.426663 -0.093700 -0.044520 17 C 0.000001 -0.006566 -0.014522 0.088625 -0.242277 -0.024040 18 C 0.000001 -0.004403 0.001981 -0.066404 0.528546 0.012274 19 C -0.000005 0.005545 -0.005407 0.068352 -0.070278 0.130522 20 C 0.000009 -0.004630 0.013635 0.039892 0.136226 0.148948 21 C -0.002955 0.001267 0.011820 0.033688 -0.002952 0.276143 22 C 0.038055 0.000757 0.004499 0.019909 -0.004779 0.090565 23 C -0.011239 0.000031 -0.003027 0.001957 0.000017 -0.030845 24 C 0.350660 0.000029 0.002183 -0.007719 -0.000494 -0.041761 25 C -2.045251 0.000001 0.000204 -0.001198 0.000021 0.061459 26 C -1.648605 0.000000 -0.000016 -0.000403 0.000000 0.009307 27 C 1.291856 -0.000000 -0.000002 -0.000067 0.000001 0.005605 28 C -12.299644 0.000000 -0.000001 0.000015 0.000000 -0.001073 29 C -0.391086 0.000000 -0.000010 0.000074 -0.000006 -0.037101 30 C -0.328452 0.000002 0.000023 0.000476 -0.000015 -0.028663 31 C 23.845395 0.000000 0.000000 0.000001 -0.000000 -0.000862 32 H 0.000000 0.485670 0.000498 -0.000427 -0.000247 0.000214 33 H 0.000000 0.000498 0.488442 -0.003419 0.000032 -0.000434 34 H 0.000001 -0.000427 -0.003419 0.589283 -0.000942 -0.007881 35 H -0.000000 -0.000247 0.000032 -0.000942 0.557898 -0.000009 36 H -0.000862 0.000214 -0.000434 -0.007881 -0.000009 0.575692 37 H 0.004729 -0.000000 -0.000235 0.000438 -0.000003 0.000310 38 H 0.031976 0.000000 0.000019 -0.000043 0.000000 -0.000161 39 H -0.122968 -0.000000 -0.000000 -0.000000 -0.000000 0.000009 40 H -0.091383 -0.000000 0.000000 -0.000001 0.000000 0.001005 41 H 0.038416 0.000000 0.000004 0.000044 -0.000017 -0.012023 42 H 0.000016 -0.000717 0.002250 0.006988 -0.001055 -0.029276 43 H -0.000011 0.000484 -0.009758 -0.002868 0.000243 -0.001159 37 38 39 40 41 42 1 S -0.232611 0.047079 -0.001720 -0.001105 0.011235 -0.009422 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000058 3 F -0.000009 0.000003 -0.000000 0.000002 0.000003 -0.026055 4 O -0.000522 0.000056 0.000001 -0.000002 0.000155 0.002287 5 H -0.001442 0.000247 0.000002 0.000001 0.000047 -0.003314 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008745 7 N 0.000022 -0.000003 0.000000 0.000000 -0.000010 0.005931 8 N 0.000228 -0.000040 0.000001 -0.000002 0.000121 -0.051353 9 N -0.007102 0.003320 -0.000081 -0.000771 0.010530 -0.006815 10 N -0.000003 -0.000363 0.001211 0.001223 -0.000639 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000003 0.004346 12 C 0.000004 -0.000019 0.000000 -0.000000 0.000004 -0.014525 13 C -0.005827 0.001550 -0.000044 0.000076 -0.000158 0.290601 14 C 0.009138 -0.006021 0.000493 0.000890 -0.009946 -0.071241 15 C -0.007169 0.000147 0.000008 0.000354 -0.007403 -0.144576 16 C 0.004967 -0.000695 0.000013 0.000051 -0.001530 -0.013561 17 C 0.001014 -0.000115 0.000002 0.000022 -0.000984 0.011408 18 C -0.000115 0.000014 -0.000001 -0.000021 0.000324 -0.001869 19 C 0.000505 -0.000180 0.000007 -0.000196 0.003351 0.000873 20 C -0.000091 -0.000010 -0.000007 -0.000348 0.004963 0.028946 21 C 0.009517 0.000731 0.000177 0.002137 -0.005865 0.171755 22 C 0.160231 -0.072351 0.007084 0.005007 -0.022779 0.126051 23 C 0.620458 -0.050498 0.014132 0.006062 -0.002241 -0.000095 24 C -0.244825 -0.007039 0.003768 0.002606 0.022259 0.026316 25 C -0.084467 -0.037609 0.065095 0.051998 -0.099911 0.000368 26 C -0.006485 0.504434 -0.035825 0.029919 -0.020013 0.001137 27 C 0.037399 0.012653 0.263588 0.063280 -0.041510 -0.000206 28 C 0.002092 -0.010056 0.006686 -0.027681 -0.036810 0.000010 29 C -0.000671 -0.044030 0.076334 0.281451 0.077176 -0.000484 30 C -0.065561 0.003607 0.014433 -0.030796 0.433062 -0.001342 31 C 0.004729 0.031976 -0.122968 -0.091383 0.038416 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000717 33 H -0.000235 0.000019 -0.000000 0.000000 0.000004 0.002250 34 H 0.000438 -0.000043 -0.000000 -0.000001 0.000044 0.006988 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000017 -0.001055 36 H 0.000310 -0.000161 0.000009 0.001005 -0.012023 -0.029276 37 H 0.462894 -0.032289 0.005154 -0.000536 0.002562 0.000120 38 H -0.032289 0.607300 -0.037698 0.004263 -0.008134 -0.000024 39 H 0.005154 -0.037698 0.507927 -0.004446 0.003885 -0.000001 40 H -0.000536 0.004263 -0.004446 0.502726 -0.028449 -0.000028 41 H 0.002562 -0.008134 0.003885 -0.028449 0.504423 0.000670 42 H 0.000120 -0.000024 -0.000001 -0.000028 0.000670 0.474938 43 H -0.000226 0.000244 -0.000006 0.000058 -0.001010 -0.037065 43 1 S -0.047566 2 F 0.000007 3 F 0.008784 4 O 0.000909 5 H 0.001140 6 N -0.000048 7 N -0.013932 8 N -0.003015 9 N 0.004067 10 N 0.000000 11 C -0.008653 12 C 0.001358 13 C 0.538135 14 C 0.131413 15 C -0.005496 16 C 0.055130 17 C 0.032697 18 C -0.009056 19 C -0.023598 20 C -0.133077 21 C -0.145343 22 C -0.097428 23 C 0.054964 24 C -0.077027 25 C -0.003931 26 C -0.000946 27 C 0.000414 28 C -0.000384 29 C 0.000149 30 C -0.005000 31 C -0.000011 32 H 0.000484 33 H -0.009758 34 H -0.002868 35 H 0.000243 36 H -0.001159 37 H -0.000226 38 H 0.000244 39 H -0.000006 40 H 0.000058 41 H -0.001010 42 H -0.037065 43 H 0.542230 Mulliken charges: 1 1 S -0.467244 2 F -0.168724 3 F -0.106484 4 O -0.160622 5 H 0.237586 6 N -0.182297 7 N -0.106045 8 N 0.115752 9 N 0.270057 10 N -0.196561 11 C -0.114680 12 C 0.003810 13 C -0.650146 14 C 0.751104 15 C 1.430440 16 C -0.053021 17 C -0.612369 18 C -0.065733 19 C -0.053183 20 C -1.188151 21 C -0.448838 22 C 0.161468 23 C 0.695726 24 C -0.970069 25 C 0.860546 26 C -0.548289 27 C -0.727494 28 C 2.124877 29 C -0.520283 30 C -0.254782 31 C -1.774394 32 H 0.192462 33 H 0.192385 34 H 0.194245 35 H 0.227196 36 H 0.298638 37 H 0.368380 38 H 0.089733 39 H 0.232790 40 H 0.232634 41 H 0.186194 42 H 0.249209 43 H 0.254179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.467244 2 F -0.168724 3 F -0.106484 4 O 0.076964 6 N -0.182297 7 N -0.106045 8 N 0.115752 9 N 0.270057 10 N -0.196561 11 C 0.077781 12 C 0.196195 13 C -0.146758 14 C 0.751104 15 C 1.430440 16 C 0.141224 17 C -0.612369 18 C 0.161463 19 C -0.053183 20 C -1.188151 21 C -0.150200 22 C 0.161468 23 C 1.064107 24 C -0.970069 25 C 0.860546 26 C -0.458556 27 C -0.494704 28 C 2.124877 29 C -0.287649 30 C -0.068588 31 C -1.774394 Electronic spatial extent (au): = 102126.8114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0552 Y= -8.2608 Z= 5.2227 Tot= 9.7735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.7402 YY= -306.9062 ZZ= -197.0649 XY= -10.1562 XZ= 33.2706 YZ= -39.0303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.4969 YY= -75.6691 ZZ= 34.1722 XY= -10.1562 XZ= 33.2706 YZ= -39.0303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1192.6944 YYY= -5642.9922 ZZZ= -5326.6791 XYY= -562.5823 XXY= -1446.1123 XXZ= -1200.9593 XZZ= 11.2133 YZZ= -2370.9277 YYZ= -2065.9451 XYZ= 156.0177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8122.5977 YYYY= -82010.8974 ZZZZ= -112998.1167 XXXY= -8588.9877 XXXZ= -5651.4577 YYYX= -10783.3444 YYYZ= -38612.2491 ZZZX= -1520.1472 ZZZY= -52456.0780 XXYY= -12845.7527 XXZZ= -12937.6649 YYZZ= -36277.0591 XXYZ= -9394.5688 YYXZ= -1374.5834 ZZXY= -438.1756 N-N= 2.787754872508D+03 E-N=-9.688304891474D+03 KE= 1.749285611827D+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 -0.001044796 0.001176627 0.002804506 2 9 -0.001380927 -0.001855073 -0.002091886 3 9 0.001976557 0.001852388 0.001784328 4 8 0.000032839 0.000308302 -0.000480600 5 1 0.000654404 0.000354051 0.000281875 6 7 0.000173275 0.001159495 -0.001118127 7 7 0.000010321 -0.001553906 0.000052846 8 7 -0.000005837 -0.001313005 -0.001552651 9 7 -0.000217308 0.000086685 0.001432786 10 7 -0.000129078 0.000199779 0.000495783 11 6 0.000866221 0.001639761 -0.003043495 12 6 -0.001063474 -0.000352549 0.003956519 13 6 0.000961117 0.000586980 0.002637449 14 6 -0.001746528 -0.002856635 -0.000887019 15 6 0.001189243 0.000386346 0.001310222 16 6 0.000081285 -0.001280181 -0.001130655 17 6 0.001500352 0.002558887 0.002669428 18 6 -0.001367006 -0.003074583 -0.000583369 19 6 0.001827456 0.007198510 0.001619901 20 6 -0.004025723 -0.005094187 -0.004171810 21 6 -0.000013739 0.000112669 0.001123106 22 6 0.000259186 -0.001685109 -0.001323507 23 6 0.000948298 -0.002512751 -0.003156839 24 6 0.000044641 0.003013151 -0.000658897 25 6 -0.000260013 0.000275491 0.000643942 26 6 0.000393976 -0.001577133 -0.000271075 27 6 -0.000172961 -0.000738542 0.001324967 28 6 0.000293063 -0.000525538 -0.001008589 29 6 -0.000247316 0.001777061 0.000141339 30 6 0.000018151 0.000488515 -0.000360670 31 6 0.000214949 -0.000269216 -0.000809916 32 1 -0.000052925 -0.000111108 0.000278932 33 1 0.000134785 0.000582715 0.000041742 34 1 -0.000215069 0.000527034 0.000938912 35 1 0.000481285 -0.000283589 0.000037239 36 1 0.000155791 -0.000053241 -0.000045436 37 1 0.000225272 0.000353630 -0.000246405 38 1 -0.000278318 0.000807412 0.000131348 39 1 0.000105729 0.000293275 -0.000741901 40 1 0.000144216 -0.000654404 -0.000285350 41 1 -0.000201230 -0.000115926 0.000692885 42 1 -0.000071565 0.000057644 0.000008982 43 1 -0.000198597 0.000110265 -0.000440838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198510 RMS 0.001507209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004394790 RMS 0.000776012 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-6.60794167D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05604532 RMS(Int)= 0.00149605 Iteration 2 RMS(Cart)= 0.00239350 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00100 0.00000 -0.00374 -0.00374 3.38389 R2 3.22244 -0.00311 0.00000 -0.00887 -0.00887 3.21357 R3 2.56141 0.00309 0.00000 0.00572 0.00572 2.56714 R4 2.59435 0.00323 0.00000 0.00640 0.00640 2.60075 R5 1.82556 -0.00074 0.00000 -0.00136 -0.00136 1.82420 R6 2.69239 -0.00075 0.00000 -0.00178 -0.00178 2.69061 R7 2.57700 0.00031 0.00000 0.00086 0.00086 2.57787 R8 2.48990 0.00287 0.00000 0.00470 0.00470 2.49461 R9 2.57499 0.00076 0.00000 0.00119 0.00119 2.57618 R10 2.49371 0.00023 0.00000 0.00042 0.00042 2.49413 R11 2.55979 -0.00189 0.00000 -0.00367 -0.00368 2.55611 R12 2.73367 0.00129 0.00000 0.00334 0.00334 2.73700 R13 2.53329 0.00075 0.00000 0.00135 0.00135 2.53465 R14 2.54204 -0.00154 0.00000 -0.00270 -0.00269 2.53935 R15 2.18375 0.00055 0.00000 0.00042 0.00042 2.18417 R16 2.04061 -0.00030 0.00000 -0.00084 -0.00084 2.03977 R17 2.03882 -0.00049 0.00000 -0.00135 -0.00135 2.03747 R18 2.94403 0.00068 0.00000 0.00250 0.00250 2.94653 R19 2.05332 0.00004 0.00000 0.00010 0.00010 2.05342 R20 2.06356 -0.00045 0.00000 -0.00129 -0.00129 2.06227 R21 2.97774 0.00018 0.00000 0.00071 0.00071 2.97844 R22 2.80067 -0.00000 0.00000 -0.00001 -0.00001 2.80066 R23 2.64700 -0.00071 0.00000 -0.00174 -0.00175 2.64525 R24 2.63931 0.00046 0.00000 0.00103 0.00103 2.64034 R25 2.62107 -0.00038 0.00000 -0.00100 -0.00100 2.62007 R26 2.04515 -0.00058 0.00000 -0.00163 -0.00163 2.04351 R27 2.63921 0.00018 0.00000 0.00037 0.00037 2.63958 R28 2.59432 0.00293 0.00000 0.00598 0.00598 2.60030 R29 2.05420 -0.00047 0.00000 -0.00132 -0.00132 2.05287 R30 2.57028 0.00094 0.00000 0.00195 0.00195 2.57223 R31 2.61740 -0.00121 0.00000 -0.00251 -0.00251 2.61490 R32 2.04651 -0.00006 0.00000 -0.00016 -0.00016 2.04634 R33 2.64155 0.00203 0.00000 0.00439 0.00439 2.64594 R34 2.04038 -0.00046 0.00000 -0.00128 -0.00128 2.03910 R35 2.78828 -0.00002 0.00000 -0.00007 -0.00007 2.78821 R36 2.65118 0.00018 0.00000 0.00040 0.00040 2.65158 R37 2.65174 0.00048 0.00000 0.00106 0.00106 2.65280 R38 2.62092 -0.00029 0.00000 -0.00060 -0.00060 2.62032 R39 2.04862 -0.00085 0.00000 -0.00240 -0.00240 2.04622 R40 2.65020 0.00023 0.00000 0.00051 0.00051 2.65071 R41 2.04793 -0.00077 0.00000 -0.00215 -0.00215 2.04578 R42 2.65071 0.00023 0.00000 0.00052 0.00052 2.65123 R43 2.70252 -0.00033 0.00000 -0.00080 -0.00080 2.70171 R44 2.62073 -0.00053 0.00000 -0.00112 -0.00112 2.61962 R45 2.04811 -0.00070 0.00000 -0.00197 -0.00197 2.04614 R46 2.04580 -0.00062 0.00000 -0.00174 -0.00174 2.04406 A1 1.54841 0.00011 0.00000 0.00014 0.00012 1.54854 A2 1.91707 -0.00043 0.00000 -0.00267 -0.00267 1.91441 A3 1.79240 0.00111 0.00000 0.00594 0.00594 1.79834 A4 1.78857 0.00164 0.00000 0.00617 0.00617 1.79474 A5 1.90663 0.00001 0.00000 -0.00057 -0.00057 1.90605 A6 2.11008 0.00069 0.00000 0.00309 0.00308 2.11316 A7 2.26629 -0.00070 0.00000 -0.00245 -0.00245 2.26384 A8 1.97121 -0.00084 0.00000 -0.00314 -0.00315 1.96806 A9 2.00931 -0.00205 0.00000 -0.00843 -0.00843 2.00088 A10 2.15094 0.00104 0.00000 0.00434 0.00434 2.15527 A11 2.12291 0.00100 0.00000 0.00410 0.00410 2.12701 A12 1.92786 -0.00071 0.00000 -0.00310 -0.00310 1.92475 A13 2.21064 0.00068 0.00000 0.00354 0.00354 2.21418 A14 2.14468 0.00004 0.00000 -0.00043 -0.00043 2.14425 A15 1.97745 -0.00042 0.00000 -0.00232 -0.00232 1.97513 A16 1.87540 0.00020 0.00000 0.00083 0.00083 1.87624 A17 1.90493 -0.00001 0.00000 -0.00090 -0.00090 1.90403 A18 1.92341 0.00002 0.00000 -0.00015 -0.00015 1.92326 A19 1.87685 0.00021 0.00000 0.00117 0.00117 1.87802 A20 1.90503 0.00001 0.00000 0.00147 0.00147 1.90650 A21 1.82617 0.00010 0.00000 0.00241 0.00242 1.82859 A22 1.94565 0.00001 0.00000 0.00328 0.00328 1.94893 A23 1.94158 0.00048 0.00000 0.00451 0.00452 1.94610 A24 1.93866 0.00032 0.00000 0.00021 0.00019 1.93885 A25 1.94179 -0.00071 0.00000 -0.00698 -0.00699 1.93480 A26 1.87138 -0.00018 0.00000 -0.00330 -0.00332 1.86806 A27 2.09670 -0.00066 0.00000 -0.00235 -0.00236 2.09435 A28 2.12502 0.00104 0.00000 0.00445 0.00445 2.12947 A29 2.06004 -0.00038 0.00000 -0.00188 -0.00188 2.05816 A30 2.08645 -0.00063 0.00000 -0.00370 -0.00373 2.08272 A31 2.13706 -0.00025 0.00000 -0.00129 -0.00132 2.13573 A32 2.05723 0.00090 0.00000 0.00592 0.00590 2.06312 A33 2.06522 -0.00087 0.00000 -0.00304 -0.00305 2.06217 A34 2.08791 -0.00005 0.00000 0.00021 0.00020 2.08812 A35 2.12863 0.00093 0.00000 0.00321 0.00321 2.13183 A36 2.03718 0.00139 0.00000 0.00659 0.00659 2.04377 A37 2.08838 -0.00077 0.00000 -0.00347 -0.00350 2.08488 A38 2.15529 -0.00060 0.00000 -0.00239 -0.00241 2.15288 A39 2.14444 -0.00439 0.00000 -0.01674 -0.01672 2.12772 A40 2.07028 -0.00117 0.00000 -0.00477 -0.00478 2.06550 A41 2.10592 -0.00192 0.00000 -0.00780 -0.00781 2.09812 A42 2.10567 0.00309 0.00000 0.01262 0.01263 2.11830 A43 2.24000 0.00028 0.00000 0.00127 0.00127 2.24127 A44 2.04314 -0.00022 0.00000 -0.00114 -0.00114 2.04200 A45 2.00005 -0.00006 0.00000 -0.00013 -0.00013 1.99991 A46 1.95694 0.00055 0.00000 0.00222 0.00221 1.95916 A47 2.19389 0.00026 0.00000 0.00101 0.00102 2.19491 A48 2.13142 -0.00081 0.00000 -0.00328 -0.00327 2.12814 A49 1.95083 0.00027 0.00000 0.00105 0.00103 1.95187 A50 2.09741 -0.00017 0.00000 -0.00076 -0.00075 2.09666 A51 2.23482 -0.00010 0.00000 -0.00033 -0.00033 2.23449 A52 1.99727 -0.00009 0.00000 -0.00027 -0.00029 1.99698 A53 2.09582 0.00079 0.00000 0.00316 0.00316 2.09898 A54 2.18998 -0.00070 0.00000 -0.00280 -0.00280 2.18717 A55 2.12461 -0.00109 0.00000 -0.00441 -0.00441 2.12019 A56 2.08679 0.00040 0.00000 0.00152 0.00152 2.08831 A57 2.07179 0.00069 0.00000 0.00290 0.00290 2.07469 A58 2.11030 -0.00041 0.00000 -0.00169 -0.00169 2.10861 A59 2.10506 0.00027 0.00000 0.00125 0.00125 2.10631 A60 2.06777 0.00014 0.00000 0.00046 0.00046 2.06822 A61 2.09387 -0.00047 0.00000 -0.00195 -0.00195 2.09192 A62 2.09918 -0.00002 0.00000 -0.00060 -0.00060 2.09858 A63 2.09013 0.00049 0.00000 0.00255 0.00255 2.09269 A64 2.08640 0.00104 0.00000 0.00431 0.00431 2.09071 A65 2.09661 -0.00044 0.00000 -0.00183 -0.00183 2.09478 A66 2.10017 -0.00060 0.00000 -0.00248 -0.00248 2.09769 A67 2.09609 -0.00068 0.00000 -0.00292 -0.00292 2.09317 A68 2.08920 0.00054 0.00000 0.00269 0.00269 2.09189 A69 2.09790 0.00014 0.00000 0.00023 0.00023 2.09812 A70 2.10791 -0.00017 0.00000 -0.00064 -0.00064 2.10727 A71 2.07803 0.00047 0.00000 0.00270 0.00270 2.08073 A72 2.09724 -0.00030 0.00000 -0.00206 -0.00206 2.09518 A73 3.13997 0.00003 0.00000 0.00179 0.00179 3.14176 A74 3.14122 0.00001 0.00000 0.00046 0.00046 3.14168 D1 -0.00665 -0.00013 0.00000 -0.00876 -0.00877 -0.01542 D2 3.08902 -0.00016 0.00000 -0.00981 -0.00982 3.07921 D3 -0.00192 0.00015 0.00000 0.00979 0.00978 0.00786 D4 3.12453 0.00013 0.00000 0.00687 0.00686 3.13140 D5 -2.82711 -0.00044 0.00000 -0.01020 -0.01019 -2.83731 D6 -0.73024 0.00001 0.00000 -0.00674 -0.00674 -0.73699 D7 1.35762 0.00010 0.00000 -0.00568 -0.00568 1.35194 D8 0.00358 -0.00005 0.00000 -0.00174 -0.00174 0.00184 D9 3.13782 -0.00002 0.00000 -0.00099 -0.00099 3.13683 D10 -0.00431 0.00003 0.00000 0.00161 0.00162 -0.00269 D11 3.13431 0.00012 0.00000 0.00495 0.00496 3.13928 D12 -0.00145 -0.00001 0.00000 -0.00001 -0.00001 -0.00146 D13 -3.12404 -0.00006 0.00000 -0.00337 -0.00338 -3.12742 D14 -0.00134 0.00004 0.00000 0.00110 0.00110 -0.00024 D15 -3.13572 0.00001 0.00000 0.00037 0.00036 -3.13535 D16 0.00384 -0.00002 0.00000 -0.00109 -0.00109 0.00275 D17 -3.13492 -0.00010 0.00000 -0.00429 -0.00429 -3.13920 D18 3.12419 0.00005 0.00000 0.00274 0.00274 3.12693 D19 -0.01456 -0.00003 0.00000 -0.00046 -0.00046 -0.01502 D20 1.77699 -0.00003 0.00000 -0.00099 -0.00099 1.77601 D21 -0.35188 0.00008 0.00000 0.00010 0.00010 -0.35178 D22 -2.41554 -0.00004 0.00000 -0.00163 -0.00163 -2.41716 D23 -1.34123 -0.00010 0.00000 -0.00516 -0.00516 -1.34639 D24 2.81308 0.00001 0.00000 -0.00407 -0.00407 2.80900 D25 0.74942 -0.00011 0.00000 -0.00580 -0.00580 0.74362 D26 0.01379 0.00008 0.00000 0.00525 0.00524 0.01903 D27 -3.08378 0.00007 0.00000 0.00613 0.00612 -3.07766 D28 -0.01566 0.00005 0.00000 0.00240 0.00240 -0.01326 D29 3.14153 -0.00003 0.00000 -0.00290 -0.00291 3.13862 D30 1.13690 -0.00002 0.00000 0.00517 0.00517 1.14207 D31 -0.96463 -0.00026 0.00000 -0.00031 -0.00031 -0.96494 D32 -3.04798 0.00023 0.00000 0.00833 0.00833 -3.03965 D33 -3.04444 -0.00005 0.00000 0.00456 0.00456 -3.03988 D34 1.13722 -0.00029 0.00000 -0.00092 -0.00092 1.13630 D35 -0.94613 0.00020 0.00000 0.00772 0.00772 -0.93842 D36 -0.96972 0.00010 0.00000 0.00694 0.00695 -0.96278 D37 -3.07125 -0.00014 0.00000 0.00146 0.00147 -3.06979 D38 1.12858 0.00035 0.00000 0.01010 0.01010 1.13869 D39 -0.07917 0.00037 0.00000 0.09980 0.09980 0.02063 D40 3.12088 0.00031 0.00000 0.09535 0.09535 -3.06695 D41 1.95008 0.00070 0.00000 0.10498 0.10498 2.05507 D42 -1.13305 0.00064 0.00000 0.10053 0.10053 -1.03252 D43 -2.20813 -0.00011 0.00000 0.09439 0.09439 -2.11374 D44 0.99193 -0.00017 0.00000 0.08994 0.08994 1.08187 D45 0.13922 -0.00021 0.00000 -0.01400 -0.01401 0.12522 D46 -2.99998 -0.00023 0.00000 -0.01538 -0.01538 -3.01537 D47 -1.88944 -0.00018 0.00000 -0.01546 -0.01544 -1.90489 D48 1.25453 -0.00020 0.00000 -0.01684 -0.01682 1.23771 D49 2.27072 -0.00002 0.00000 -0.00936 -0.00937 2.26135 D50 -0.86848 -0.00004 0.00000 -0.01074 -0.01075 -0.87923 D51 -3.11096 -0.00008 0.00000 -0.00473 -0.00472 -3.11568 D52 -0.04621 0.00026 0.00000 0.01007 0.01006 -0.03615 D53 -0.02569 0.00002 0.00000 -0.00023 -0.00024 -0.02592 D54 3.03907 0.00037 0.00000 0.01457 0.01454 3.05361 D55 0.06885 0.00004 0.00000 0.00245 0.00245 0.07130 D56 -3.12760 0.00007 0.00000 0.00316 0.00315 -3.12445 D57 -3.01546 -0.00001 0.00000 -0.00188 -0.00189 -3.01735 D58 0.07127 0.00003 0.00000 -0.00117 -0.00119 0.07008 D59 -3.13631 -0.00014 0.00000 -0.00630 -0.00628 3.14059 D60 -0.05230 0.00006 0.00000 0.00132 0.00133 -0.05098 D61 0.07863 -0.00043 0.00000 -0.02014 -0.02015 0.05847 D62 -3.12055 -0.00023 0.00000 -0.01252 -0.01254 -3.13309 D63 -3.11707 0.00022 0.00000 0.00772 0.00772 -3.10935 D64 0.09539 -0.00007 0.00000 -0.00330 -0.00329 0.09209 D65 0.08283 0.00004 0.00000 0.00010 0.00011 0.08294 D66 -2.98789 -0.00025 0.00000 -0.01092 -0.01091 -2.99881 D67 -0.03648 -0.00005 0.00000 -0.00183 -0.00183 -0.03831 D68 3.03126 0.00025 0.00000 0.00962 0.00963 3.04089 D69 3.04528 0.00011 0.00000 0.00335 0.00334 3.04862 D70 -0.04033 0.00005 0.00000 0.00251 0.00251 -0.03781 D71 0.05450 -0.00013 0.00000 -0.00529 -0.00529 0.04921 D72 -3.13732 -0.00013 0.00000 -0.00629 -0.00629 3.13958 D73 -3.08943 -0.00011 0.00000 -0.00394 -0.00394 -3.09337 D74 0.00194 -0.00011 0.00000 -0.00494 -0.00494 -0.00300 D75 0.01030 -0.00014 0.00000 -0.00924 -0.00924 0.00105 D76 3.13531 -0.00004 0.00000 -0.00354 -0.00355 3.13176 D77 -3.11467 -0.00011 0.00000 -0.00604 -0.00604 -3.12071 D78 0.01034 -0.00002 0.00000 -0.00034 -0.00035 0.00999 D79 -3.00738 0.00002 0.00000 0.00103 0.00103 -3.00636 D80 0.13347 0.00002 0.00000 0.00070 0.00070 0.13417 D81 0.15165 -0.00007 0.00000 -0.00493 -0.00494 0.14671 D82 -2.99069 -0.00007 0.00000 -0.00526 -0.00526 -2.99595 D83 -3.13750 -0.00003 0.00000 -0.00162 -0.00162 -3.13911 D84 0.01625 -0.00007 0.00000 -0.00337 -0.00337 0.01288 D85 0.00484 -0.00003 0.00000 -0.00130 -0.00129 0.00354 D86 -3.12460 -0.00007 0.00000 -0.00305 -0.00305 -3.12765 D87 3.13639 0.00004 0.00000 0.00207 0.00207 3.13846 D88 -0.00378 0.00005 0.00000 0.00229 0.00229 -0.00149 D89 -0.00592 0.00004 0.00000 0.00175 0.00175 -0.00417 D90 3.13709 0.00004 0.00000 0.00197 0.00197 3.13906 D91 -0.00059 -0.00000 0.00000 -0.00012 -0.00012 -0.00071 D92 -3.13873 -0.00001 0.00000 -0.00024 -0.00024 -3.13897 D93 3.12910 0.00004 0.00000 0.00160 0.00160 3.13070 D94 -0.00904 0.00003 0.00000 0.00149 0.00149 -0.00755 D95 -0.00265 0.00002 0.00000 0.00110 0.00110 -0.00155 D96 3.14077 0.00001 0.00000 0.00038 0.00038 3.14116 D97 3.13550 0.00002 0.00000 0.00121 0.00121 3.13672 D98 -0.00426 0.00001 0.00000 0.00049 0.00049 -0.00376 D99 0.00157 -0.00001 0.00000 -0.00065 -0.00065 0.00093 D100 -3.14000 -0.00003 0.00000 -0.00122 -0.00122 -3.14122 D101 3.14133 0.00000 0.00000 0.00007 0.00007 3.14140 D102 -0.00024 -0.00001 0.00000 -0.00050 -0.00050 -0.00074 D103 0.00276 -0.00002 0.00000 -0.00080 -0.00080 0.00196 D104 -3.14027 -0.00002 0.00000 -0.00102 -0.00101 -3.14128 D105 -3.13885 -0.00001 0.00000 -0.00022 -0.00022 -3.13907 D106 0.00130 -0.00001 0.00000 -0.00044 -0.00044 0.00086 Item Value Threshold Converged? Maximum Force 0.004395 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.291997 0.001800 NO RMS Displacement 0.056487 0.001200 NO Predicted change in Energy=-3.510057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.100308 5.328683 7.714934 2 9 0 -0.443919 7.455016 1.463399 3 9 0 3.048197 10.177336 4.662858 4 8 0 2.654053 5.924939 5.019036 5 1 0 1.712607 5.744281 4.905492 6 7 0 5.285971 6.068699 1.667345 7 7 0 4.982197 8.127631 2.546431 8 7 0 4.769630 7.169518 3.492635 9 7 0 1.844771 7.712909 8.751609 10 7 0 -0.019659 9.145778 15.998119 11 6 0 5.287237 7.419272 1.475380 12 6 0 4.955840 5.949101 2.939880 13 6 0 4.386095 7.524816 4.843342 14 6 0 2.864135 7.329518 5.120315 15 6 0 1.991145 8.125189 4.076780 16 6 0 1.125856 7.436561 3.218570 17 6 0 0.387391 8.147429 2.284940 18 6 0 0.430931 9.541447 2.208243 19 6 0 1.319466 10.187363 3.036936 20 6 0 2.093980 9.510706 3.928587 21 6 0 2.503154 7.837234 6.465074 22 6 0 2.146637 7.114386 7.589856 23 6 0 1.695273 5.492266 9.358421 24 6 0 1.601850 6.836066 9.740467 25 6 0 1.256731 7.316500 11.092151 26 6 0 1.155432 6.435207 12.179308 27 6 0 0.827307 6.901312 13.443342 28 6 0 0.593457 8.269727 13.644096 29 6 0 0.694783 9.159900 12.564445 30 6 0 1.024106 8.684495 11.304603 31 6 0 0.254388 8.754048 14.945813 32 1 0 5.522822 7.886415 0.531251 33 1 0 4.841282 5.031895 3.494939 34 1 0 1.050244 6.357830 3.216102 35 1 0 -0.262094 10.062333 1.553633 36 1 0 2.513391 8.911094 6.604158 37 1 0 1.527931 4.615601 9.964880 38 1 0 1.341407 5.376192 12.051301 39 1 0 0.754060 6.213426 14.276062 40 1 0 0.514840 10.216477 12.718249 41 1 0 1.103015 9.369189 10.470952 42 1 0 4.665675 8.563106 4.999998 43 1 0 4.933074 6.895110 5.547070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076445 0.000000 3 F 5.807159 5.462823 0.000000 4 O 2.816029 4.957936 4.285451 0.000000 5 H 2.866356 4.407406 4.636233 0.965324 0.000000 6 N 6.875275 5.898738 5.555325 4.263976 4.833195 7 N 6.546206 5.573877 3.524332 4.047948 4.683562 8 N 5.323698 5.601821 3.657831 2.890423 3.656891 9 N 2.612379 7.643469 4.923365 4.217093 4.322682 10 N 9.363527 14.638879 11.788300 11.750013 11.731040 11 C 7.311574 5.731280 4.772865 4.660922 5.229651 12 C 5.598225 5.796997 4.948306 3.101886 3.797913 13 C 4.277132 5.895585 2.976308 2.364412 3.212741 14 C 3.364345 4.932749 2.890193 1.423810 1.971077 15 C 4.590047 3.634340 2.381628 2.483625 2.536351 16 C 5.060631 2.354816 3.645986 2.803938 2.460446 17 C 6.353286 1.358470 4.105473 4.189571 3.794551 18 C 7.131469 2.381879 3.644115 5.091362 4.830769 19 C 6.789709 3.612653 2.373232 4.886522 4.836015 20 C 5.641434 4.091936 1.376256 3.789523 3.909699 21 C 2.831476 5.817911 3.003521 2.402221 2.727217 22 C 1.790677 6.660367 4.331489 2.877736 3.044894 23 C 1.700547 8.411891 6.769682 4.465055 4.460088 24 C 2.573605 8.548575 6.248049 4.922315 4.957947 25 C 4.008570 9.778766 7.261511 6.385270 6.399566 26 C 4.695510 10.882492 8.607154 7.333193 7.327770 27 C 6.075224 12.059919 9.631282 8.675208 8.661256 28 C 6.787879 12.251910 9.504071 9.172554 9.164801 29 C 6.338097 11.288777 8.307154 8.440195 8.447602 30 C 5.030448 10.025768 7.101993 7.055510 7.075840 31 C 8.211343 13.562839 10.750362 10.597318 10.582681 32 H 8.358283 6.054503 5.333129 5.676041 6.183888 33 H 5.040771 6.158898 5.572679 2.811471 3.505105 34 H 4.732997 2.551139 4.546818 2.451565 1.915517 35 H 8.120962 2.615206 4.542965 6.134408 5.812055 36 H 3.773344 6.106820 2.378662 3.383714 3.681770 37 H 2.428654 9.177454 7.832978 5.238691 5.187044 38 H 4.402529 10.936753 8.975144 7.174741 7.164904 39 H 6.756001 12.928303 10.648443 9.454402 9.431144 40 H 7.171987 11.628265 8.444451 9.070358 9.081539 41 H 4.991584 9.337723 6.178251 6.632643 6.669775 42 H 4.940999 6.312158 2.309900 3.317666 4.083542 43 H 3.895881 6.775096 3.886851 2.532585 3.479574 6 7 8 9 10 6 N 0.000000 7 N 2.259263 0.000000 8 N 2.193192 1.363257 0.000000 9 N 8.045625 6.965607 6.042093 0.000000 10 N 15.588111 14.387603 13.536249 7.618473 0.000000 11 C 1.364148 1.319838 2.097525 8.054831 15.558083 12 C 1.320089 2.213931 1.352638 6.823926 14.334991 13 C 3.607909 2.448372 1.448360 4.665646 12.102365 14 C 4.402040 3.427543 2.511146 3.791093 11.399197 15 C 4.570602 3.359816 2.995749 4.695256 12.132736 16 C 4.645849 3.975012 3.663812 5.586387 12.944130 17 C 5.357111 4.602284 4.649608 6.643084 13.755496 18 C 5.993661 4.777789 5.108818 6.939606 13.802909 19 C 5.879824 4.230684 4.606374 6.249508 13.071741 20 C 5.210512 3.487843 3.581943 5.153224 12.258640 21 C 5.821511 4.646047 3.797125 2.382680 9.947654 22 C 6.784174 5.873943 4.865219 1.341277 8.917303 23 C 8.507527 8.009508 6.831712 2.306908 7.770119 24 C 8.907126 8.052890 7.012947 1.343765 6.864567 25 C 10.325635 9.357690 8.373453 2.445622 5.389245 26 C 11.300311 10.502417 9.437157 3.722476 4.828184 27 C 12.619311 11.726451 10.706559 4.868909 3.504550 28 C 13.050164 11.934799 11.031911 5.080577 2.585498 29 C 12.222165 10.945689 10.142176 4.237213 3.507242 30 C 10.857376 9.627158 8.794939 2.852236 4.830251 31 C 14.451493 13.284926 12.412633 6.479310 1.155813 32 H 2.156595 2.100336 3.138636 9.007355 16.478141 33 H 2.147745 3.240850 2.138824 6.618118 14.031475 34 H 4.519251 4.363589 3.816954 5.754072 13.126207 35 H 6.836890 5.677262 6.119343 7.859360 14.475567 36 H 6.335498 4.813935 4.219631 2.548381 9.732314 37 H 9.224068 8.905038 7.676005 3.341516 7.701787 38 H 11.129496 10.543639 9.392523 4.074504 5.624914 39 H 13.399212 12.614498 11.546480 5.827321 3.487522 40 H 12.731466 11.304267 10.606562 4.875531 3.491366 41 H 10.290473 8.909969 8.184102 2.499921 5.644457 42 H 4.208730 2.511935 2.055490 4.770212 11.968732 43 H 3.982431 3.244281 2.079115 4.524984 11.782169 11 12 13 14 15 11 C 0.000000 12 C 2.101425 0.000000 13 C 3.488032 2.535874 0.000000 14 C 4.377788 3.321909 1.559236 0.000000 15 C 4.257913 3.849327 2.585315 1.576125 0.000000 16 C 4.511775 4.118129 3.643739 2.578703 1.399806 17 C 5.019372 5.111978 4.787766 3.852608 2.404831 18 C 5.350180 5.823663 5.162739 4.392411 2.816289 19 C 5.083699 5.585293 4.444825 3.859242 2.405200 20 C 4.537534 4.674699 3.167701 2.602102 1.397209 21 C 5.729124 4.691238 2.504613 1.482046 2.459476 22 C 6.880636 5.556239 3.567487 2.580643 3.658908 23 C 8.874564 7.213713 5.635398 4.764795 5.908939 24 C 9.068289 7.634392 5.675229 4.814838 5.821576 25 C 10.427743 9.056087 6.991704 6.184395 7.099914 26 C 11.515827 10.002321 8.089550 7.317707 8.318979 27 C 12.782464 11.325820 9.328115 8.579324 9.517609 28 C 13.070291 11.789654 9.612090 8.871010 9.669952 29 C 12.127975 11.004458 8.712905 7.966897 8.648216 30 C 10.788360 9.638958 7.375345 6.592957 7.313646 31 C 14.441737 13.195219 10.983712 10.265500 11.024866 32 H 1.079399 3.142634 4.474040 5.332754 5.010043 33 H 3.158649 1.078184 2.870547 3.439481 4.246209 34 H 4.702009 3.936628 3.890716 2.803642 2.179363 35 H 6.147110 6.787282 6.234328 5.473829 3.898190 36 H 6.018648 5.307156 2.920490 2.196860 2.697782 37 H 9.698689 7.929654 6.546967 5.711444 6.870335 38 H 11.471437 9.818877 8.114270 7.360214 8.460031 39 H 13.633093 12.092719 10.192527 9.461806 10.450386 40 H 12.530054 11.556361 9.178552 8.460634 9.012655 41 H 10.110896 9.124599 6.771286 5.990919 6.574325 42 H 3.757343 3.340854 1.086624 2.186724 2.863077 43 H 4.120539 2.773606 1.091306 2.156696 3.511381 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.436027 1.396805 0.000000 19 C 2.763582 2.365501 1.376021 0.000000 20 C 2.396552 2.733595 2.392960 1.361168 0.000000 21 C 3.549264 4.695338 5.031806 4.321615 3.066219 22 C 4.500436 5.683683 6.147848 5.554861 4.376073 23 C 6.465468 7.667762 8.313812 7.883294 6.766825 24 C 6.566757 7.666777 8.088544 7.499883 6.416684 25 C 7.875583 8.888935 9.195443 8.551741 7.538712 26 C 9.016562 10.070755 10.468800 9.883751 8.855166 27 C 10.243123 11.236381 11.547938 10.923993 9.947058 28 C 10.472307 11.361684 11.507495 10.803530 9.908720 29 C 9.513206 10.333818 10.366586 9.603089 8.755505 30 C 8.182397 9.058044 9.155872 8.408339 7.498858 31 C 11.833150 12.676095 12.763106 12.042015 11.195352 32 H 5.172753 5.432882 5.610596 5.407497 5.092855 33 H 4.434320 5.568465 6.437612 6.260336 5.272140 34 H 1.081381 2.123465 3.396285 3.843164 3.396711 35 H 3.404864 2.150232 1.086333 2.171901 3.390543 36 H 3.944833 4.874290 4.904901 3.972328 2.773828 37 H 7.323399 8.529719 9.253799 8.892940 7.792258 38 H 9.072415 10.196651 10.726794 10.217955 9.145439 39 H 11.131146 12.151617 12.522475 11.934395 10.942471 40 H 9.916913 10.637252 10.531996 9.714735 8.958234 41 H 7.505505 8.307563 8.291787 7.482035 6.618503 42 H 4.119819 5.084097 5.165666 4.205822 2.942700 43 H 4.495553 5.733501 6.198400 5.495259 4.185844 21 22 23 24 25 21 C 0.000000 22 C 1.383744 0.000000 23 C 3.810905 2.441889 0.000000 24 C 3.541593 2.235930 1.400174 0.000000 25 C 4.820225 3.619234 2.554598 1.475457 0.000000 26 C 6.036099 4.744137 3.022908 2.511558 1.403156 27 C 7.237446 6.004109 4.407421 3.783577 2.425878 28 C 7.441260 6.356179 5.224491 4.279085 2.803748 29 C 6.497844 5.571224 4.973039 3.768000 2.425193 30 C 5.130933 4.186247 3.798476 2.489377 1.403802 31 C 8.821589 7.770406 6.628298 5.708760 4.233432 32 H 6.658159 7.862478 9.914686 10.064140 11.404251 33 H 4.707278 5.325995 6.670062 7.263303 8.705518 34 H 3.854271 4.572109 6.236452 6.565083 7.936865 35 H 6.059697 7.136411 9.253730 8.994851 10.041403 36 H 1.082879 2.081891 4.465833 3.869506 4.925851 37 H 4.855781 3.502493 1.079044 2.233000 2.939242 38 H 6.213880 4.855327 2.718510 2.745727 2.166087 39 H 8.167472 6.888857 5.058572 4.655969 3.406866 40 H 6.979712 6.211775 5.916084 4.634216 3.406533 41 H 4.511577 3.804470 4.076644 2.683124 2.150128 42 H 2.711058 3.892520 6.103212 5.902689 7.091492 43 H 2.763122 3.461978 5.194008 5.355848 6.666407 26 27 28 29 30 26 C 0.000000 27 C 1.386615 0.000000 28 C 2.413894 1.402693 0.000000 29 C 2.790068 2.427188 1.402969 0.000000 30 C 2.416950 2.791536 2.414688 1.386241 0.000000 31 C 3.720545 2.453220 1.429686 2.455520 3.722327 32 H 12.524270 13.774628 14.014003 13.028027 11.702158 33 H 9.537978 10.889326 11.468782 10.793044 9.428847 34 H 8.964157 10.244096 10.611648 9.765729 8.416525 35 H 11.316819 12.350872 12.252539 11.089093 9.931474 36 H 6.249509 7.325062 7.325178 6.236526 4.935939 37 H 2.890227 4.220787 5.269014 5.301181 4.313304 38 H 1.082814 2.127926 3.386587 3.872711 3.406333 39 H 2.146314 1.082578 2.157208 3.408057 3.874103 40 H 3.872831 3.407891 2.157130 1.082770 2.145861 41 H 3.395508 3.873181 3.396662 2.143168 1.081669 42 H 8.269961 9.422563 9.559784 8.564170 7.281745 43 H 7.646481 8.899914 9.288901 8.505053 7.185479 31 32 33 34 35 31 C 0.000000 32 H 15.371688 0.000000 33 H 12.884740 4.170879 0.000000 34 H 11.998390 5.435895 4.025894 0.000000 35 H 13.465841 6.264594 7.424178 4.267245 0.000000 36 H 8.643550 6.854695 5.489491 4.487637 5.876774 37 H 6.599875 10.754103 7.280915 6.986383 10.179399 38 H 4.579271 12.509876 9.250891 8.894331 11.607419 39 H 2.674509 14.644446 11.590254 11.064867 13.330673 40 H 2.677420 13.380284 11.430986 10.269694 11.192678 41 H 4.595971 10.978659 9.025049 7.855184 9.047792 42 H 10.881873 4.600251 3.842589 4.595309 6.197420 43 H 10.662182 5.146740 2.773307 4.560532 7.277954 36 37 38 39 40 36 H 0.000000 37 H 5.542278 0.000000 38 H 6.598518 2.228551 0.000000 39 H 8.320502 4.662425 2.448571 0.000000 40 H 6.563561 6.322753 4.955441 4.302142 0.000000 41 H 4.141389 4.799297 4.300972 4.955751 2.472689 42 H 2.706798 7.076601 8.421880 10.337654 8.918210 43 H 3.322122 6.025628 7.583680 9.701760 9.054175 41 42 43 41 H 0.000000 42 H 6.578271 0.000000 43 H 6.710815 1.775670 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): 0.3071538 0.0577266 0.0546867 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 2787.5934786990 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.85D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= -0.037506 0.004209 -0.001655 Rot= 0.999999 0.000074 -0.000322 0.001077 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= 38213283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2039 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2207 1860. Error on total polarization charges = 0.01408 SCF Done: E(RB3LYP) = -1755.11508916 A.U. after 16 cycles NFock= 16 Conv=0.60D-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 0.000379818 0.000981060 0.001379668 2 9 -0.000990094 -0.000734136 -0.000873750 3 9 -0.000104656 0.000722628 0.002073671 4 8 0.000067385 0.001035963 0.000281530 5 1 0.000508708 -0.000215248 0.000296235 6 7 0.000462975 -0.000957366 -0.000903960 7 7 -0.000054409 0.000912834 0.000749904 8 7 0.000298421 0.000115042 -0.001947369 9 7 -0.000321886 -0.000522389 0.001188759 10 7 -0.000018548 -0.000030692 0.000061131 11 6 -0.000526813 -0.001167308 0.001669378 12 6 -0.000086608 0.000738028 0.000013551 13 6 0.000787954 0.000410680 0.001262657 14 6 0.000567101 -0.001570081 -0.001253468 15 6 0.000863801 0.000173835 0.001271082 16 6 -0.000547079 0.000163141 -0.000327339 17 6 0.001222387 0.001463052 0.000770637 18 6 -0.000636057 -0.002503997 -0.000202326 19 6 0.001047655 0.003194960 0.000216777 20 6 -0.002086247 -0.002407108 -0.000950725 21 6 -0.000060786 0.000485319 -0.000885017 22 6 -0.000427367 -0.000573331 -0.001186525 23 6 -0.000306258 -0.001194856 -0.001588155 24 6 0.000479902 0.001781940 0.000075476 25 6 -0.000086746 0.000042583 0.000187758 26 6 0.000072156 -0.000174482 -0.000235593 27 6 -0.000080585 0.000186977 0.000345007 28 6 0.000082667 -0.000340486 -0.000284658 29 6 -0.000103286 0.000203894 0.000227699 30 6 0.000159421 -0.000359832 -0.000282462 31 6 -0.000004370 0.000154452 0.000085308 32 1 -0.000060687 -0.000064047 0.000153377 33 1 0.000010606 -0.000027448 -0.000169529 34 1 -0.000573501 0.000248429 -0.000502151 35 1 -0.000087798 -0.000048411 0.000025147 36 1 0.000393474 0.000724057 -0.000336543 37 1 -0.000029546 0.000039015 0.000025390 38 1 -0.000049432 0.000091670 0.000019552 39 1 -0.000004718 0.000054660 -0.000006164 40 1 0.000006706 -0.000066851 0.000022192 41 1 -0.000012268 0.000031467 -0.000021499 42 1 -0.000003908 -0.000724953 -0.000185487 43 1 -0.000147484 -0.000272662 -0.000259164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194960 RMS 0.000797892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777355 RMS 0.000625733 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.05D-05 DEPred=-3.51D-04 R= 5.84D-02 Trust test= 5.84D-02 RLast= 2.50D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00757 0.00929 0.01076 0.01089 Eigenvalues --- 0.01298 0.01363 0.01495 0.01521 0.01607 Eigenvalues --- 0.01690 0.01692 0.01755 0.01773 0.01910 Eigenvalues --- 0.01940 0.01996 0.02055 0.02058 0.02115 Eigenvalues --- 0.02122 0.02156 0.02157 0.02165 0.02175 Eigenvalues --- 0.02183 0.02189 0.02192 0.02225 0.02245 Eigenvalues --- 0.02283 0.02285 0.02412 0.02448 0.02474 Eigenvalues --- 0.02509 0.02755 0.04232 0.05167 0.05487 Eigenvalues --- 0.06844 0.07517 0.09522 0.12833 0.13337 Eigenvalues --- 0.15978 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16053 Eigenvalues --- 0.16319 0.17283 0.20184 0.22002 0.22046 Eigenvalues --- 0.22141 0.22969 0.23480 0.23593 0.23649 Eigenvalues --- 0.23740 0.24081 0.24375 0.24970 0.24972 Eigenvalues --- 0.24979 0.24991 0.24996 0.24999 0.24999 Eigenvalues --- 0.25000 0.25571 0.26453 0.26956 0.27797 Eigenvalues --- 0.33413 0.34383 0.34582 0.35091 0.35149 Eigenvalues --- 0.35270 0.35452 0.35525 0.35544 0.35663 Eigenvalues --- 0.35713 0.35759 0.36003 0.36029 0.36120 Eigenvalues --- 0.38521 0.40975 0.41445 0.41612 0.42167 Eigenvalues --- 0.42613 0.43068 0.43913 0.45149 0.45169 Eigenvalues --- 0.45919 0.46305 0.46413 0.46799 0.47730 Eigenvalues --- 0.47937 0.48544 0.50007 0.50379 0.51975 Eigenvalues --- 0.52738 0.53163 0.53899 0.54183 0.55188 Eigenvalues --- 0.58359 0.61815 1.30699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.21854380D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.21619 0.78381 Iteration 1 RMS(Cart)= 0.06713650 RMS(Int)= 0.00223620 Iteration 2 RMS(Cart)= 0.00377873 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00001095 RMS(Int)= 0.00002839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38389 -0.00072 0.00293 -0.01011 -0.00718 3.37671 R2 3.21357 -0.00106 0.00695 -0.02237 -0.01542 3.19815 R3 2.56714 0.00151 -0.00448 0.01486 0.01038 2.57751 R4 2.60075 0.00138 -0.00501 0.01642 0.01140 2.61215 R5 1.82420 -0.00049 0.00106 -0.00365 -0.00259 1.82161 R6 2.69061 -0.00094 0.00140 -0.00533 -0.00394 2.68668 R7 2.57787 -0.00014 -0.00068 0.00190 0.00122 2.57909 R8 2.49461 -0.00046 -0.00369 0.01067 0.00698 2.50159 R9 2.57618 -0.00117 -0.00093 0.00163 0.00070 2.57688 R10 2.49413 0.00023 -0.00033 0.00117 0.00084 2.49498 R11 2.55611 0.00008 0.00288 -0.00855 -0.00567 2.55044 R12 2.73700 0.00053 -0.00262 0.00852 0.00591 2.74291 R13 2.53465 0.00089 -0.00106 0.00400 0.00294 2.53758 R14 2.53935 -0.00068 0.00211 -0.00693 -0.00482 2.53453 R15 2.18417 0.00005 -0.00033 0.00101 0.00068 2.18485 R16 2.03977 -0.00018 0.00066 -0.00223 -0.00157 2.03820 R17 2.03747 -0.00006 0.00106 -0.00325 -0.00219 2.03528 R18 2.94653 0.00047 -0.00196 0.00674 0.00478 2.95131 R19 2.05342 -0.00072 -0.00008 -0.00081 -0.00089 2.05253 R20 2.06227 -0.00008 0.00101 -0.00315 -0.00214 2.06013 R21 2.97844 0.00019 -0.00055 0.00203 0.00148 2.97992 R22 2.80066 -0.00059 0.00001 -0.00091 -0.00090 2.79976 R23 2.64525 0.00087 0.00137 -0.00315 -0.00179 2.64346 R24 2.64034 -0.00036 -0.00081 0.00202 0.00124 2.64158 R25 2.62007 -0.00031 0.00079 -0.00272 -0.00197 2.61810 R26 2.04351 -0.00021 0.00128 -0.00412 -0.00284 2.04067 R27 2.63958 -0.00094 -0.00029 -0.00019 -0.00050 2.63908 R28 2.60030 0.00149 -0.00469 0.01558 0.01090 2.61120 R29 2.05287 0.00002 0.00104 -0.00308 -0.00204 2.05083 R30 2.57223 0.00073 -0.00153 0.00532 0.00382 2.57605 R31 2.61490 -0.00008 0.00197 -0.00597 -0.00400 2.61089 R32 2.04634 0.00068 0.00013 0.00060 0.00072 2.04707 R33 2.64594 0.00098 -0.00344 0.01137 0.00793 2.65388 R34 2.03910 -0.00001 0.00100 -0.00301 -0.00201 2.03709 R35 2.78821 0.00005 0.00006 -0.00009 -0.00003 2.78818 R36 2.65158 0.00005 -0.00031 0.00100 0.00069 2.65227 R37 2.65280 -0.00024 -0.00083 0.00220 0.00137 2.65417 R38 2.62032 0.00027 0.00047 -0.00111 -0.00064 2.61968 R39 2.04622 -0.00010 0.00188 -0.00578 -0.00389 2.04233 R40 2.65071 -0.00020 -0.00040 0.00097 0.00057 2.65128 R41 2.04578 -0.00004 0.00169 -0.00510 -0.00341 2.04236 R42 2.65123 -0.00003 -0.00041 0.00118 0.00077 2.65200 R43 2.70171 0.00018 0.00063 -0.00165 -0.00103 2.70069 R44 2.61962 0.00022 0.00087 -0.00238 -0.00151 2.61811 R45 2.04614 -0.00006 0.00154 -0.00471 -0.00316 2.04298 R46 2.04406 0.00004 0.00137 -0.00404 -0.00267 2.04139 A1 1.54854 0.00043 -0.00010 0.00110 0.00101 1.54955 A2 1.91441 0.00055 0.00209 -0.00448 -0.00239 1.91201 A3 1.79834 -0.00133 -0.00466 0.01109 0.00644 1.80477 A4 1.79474 -0.00120 -0.00484 0.01182 0.00699 1.80173 A5 1.90605 0.00060 0.00045 -0.00024 0.00021 1.90626 A6 2.11316 0.00015 -0.00242 0.00758 0.00516 2.11832 A7 2.26384 -0.00074 0.00192 -0.00720 -0.00528 2.25856 A8 1.96806 0.00018 0.00247 -0.00686 -0.00438 1.96368 A9 2.00088 0.00146 0.00661 -0.01640 -0.00979 1.99109 A10 2.15527 -0.00072 -0.00340 0.00853 0.00513 2.16040 A11 2.12701 -0.00075 -0.00321 0.00788 0.00466 2.13167 A12 1.92475 0.00047 0.00243 -0.00626 -0.00384 1.92092 A13 2.21418 -0.00039 -0.00277 0.00726 0.00448 2.21867 A14 2.14425 -0.00008 0.00034 -0.00100 -0.00066 2.14358 A15 1.97513 -0.00032 0.00182 -0.00638 -0.00457 1.97056 A16 1.87624 0.00017 -0.00065 0.00384 0.00319 1.87943 A17 1.90403 -0.00019 0.00071 -0.00498 -0.00428 1.89975 A18 1.92326 0.00037 0.00012 0.00244 0.00256 1.92582 A19 1.87802 -0.00008 -0.00092 0.00099 0.00005 1.87807 A20 1.90650 0.00005 -0.00115 0.00433 0.00318 1.90967 A21 1.82859 -0.00178 -0.00190 0.00265 0.00073 1.82932 A22 1.94893 0.00094 -0.00257 0.01241 0.00984 1.95877 A23 1.94610 0.00130 -0.00355 0.01388 0.01038 1.95648 A24 1.93885 0.00213 -0.00015 0.00682 0.00655 1.94540 A25 1.93480 0.00036 0.00548 -0.01706 -0.01159 1.92321 A26 1.86806 -0.00278 0.00260 -0.01803 -0.01543 1.85263 A27 2.09435 0.00205 0.00185 -0.00102 0.00071 2.09506 A28 2.12947 -0.00143 -0.00349 0.00776 0.00416 2.13363 A29 2.05816 -0.00060 0.00147 -0.00540 -0.00398 2.05418 A30 2.08272 -0.00008 0.00292 -0.00917 -0.00629 2.07643 A31 2.13573 0.00082 0.00104 -0.00060 0.00043 2.13616 A32 2.06312 -0.00075 -0.00462 0.01125 0.00663 2.06975 A33 2.06217 -0.00017 0.00239 -0.00753 -0.00511 2.05705 A34 2.08812 -0.00026 -0.00016 -0.00010 -0.00024 2.08787 A35 2.13183 0.00042 -0.00251 0.00826 0.00569 2.13752 A36 2.04377 0.00070 -0.00516 0.01704 0.01187 2.05564 A37 2.08488 -0.00043 0.00274 -0.00952 -0.00677 2.07811 A38 2.15288 -0.00029 0.00189 -0.00653 -0.00463 2.14825 A39 2.12772 -0.00182 0.01310 -0.04262 -0.02944 2.09828 A40 2.06550 -0.00096 0.00375 -0.01284 -0.00924 2.05626 A41 2.09812 -0.00038 0.00612 -0.01873 -0.01275 2.08536 A42 2.11830 0.00140 -0.00990 0.03286 0.02294 2.14124 A43 2.24127 0.00081 -0.00099 0.00484 0.00385 2.24512 A44 2.04200 -0.00093 0.00089 -0.00529 -0.00440 2.03761 A45 1.99991 0.00013 0.00010 0.00044 0.00055 2.00046 A46 1.95916 -0.00032 -0.00173 0.00459 0.00286 1.96202 A47 2.19491 0.00010 -0.00080 0.00252 0.00172 2.19663 A48 2.12814 0.00021 0.00256 -0.00729 -0.00473 2.12341 A49 1.95187 0.00000 -0.00081 0.00235 0.00155 1.95341 A50 2.09666 0.00005 0.00059 -0.00150 -0.00092 2.09574 A51 2.23449 -0.00005 0.00026 -0.00082 -0.00057 2.23392 A52 1.99698 -0.00029 0.00022 -0.00131 -0.00108 1.99591 A53 2.09898 0.00031 -0.00247 0.00801 0.00553 2.10451 A54 2.18717 -0.00002 0.00220 -0.00662 -0.00443 2.18274 A55 2.12019 0.00014 0.00346 -0.01005 -0.00659 2.11360 A56 2.08831 -0.00017 -0.00119 0.00319 0.00200 2.09031 A57 2.07469 0.00004 -0.00227 0.00687 0.00459 2.07928 A58 2.10861 -0.00003 0.00132 -0.00400 -0.00268 2.10593 A59 2.10631 0.00003 -0.00098 0.00299 0.00201 2.10832 A60 2.06822 -0.00000 -0.00036 0.00105 0.00069 2.06891 A61 2.09192 -0.00006 0.00153 -0.00468 -0.00315 2.08876 A62 2.09858 0.00007 0.00047 -0.00121 -0.00074 2.09784 A63 2.09269 -0.00001 -0.00200 0.00590 0.00389 2.09658 A64 2.09071 0.00008 -0.00338 0.01026 0.00688 2.09760 A65 2.09478 -0.00001 0.00144 -0.00430 -0.00287 2.09191 A66 2.09769 -0.00008 0.00194 -0.00596 -0.00401 2.09368 A67 2.09317 -0.00003 0.00229 -0.00691 -0.00463 2.08855 A68 2.09189 -0.00002 -0.00211 0.00623 0.00412 2.09601 A69 2.09812 0.00005 -0.00018 0.00068 0.00050 2.09863 A70 2.10727 -0.00000 0.00050 -0.00152 -0.00101 2.10625 A71 2.08073 0.00001 -0.00212 0.00636 0.00425 2.08498 A72 2.09518 -0.00001 0.00161 -0.00485 -0.00323 2.09195 A73 3.14176 -0.00011 -0.00140 0.00093 -0.00047 3.14128 A74 3.14168 -0.00002 -0.00036 0.00046 0.00010 3.14178 D1 -0.01542 0.00032 0.00687 -0.00907 -0.00220 -0.01761 D2 3.07921 0.00022 0.00770 -0.01351 -0.00582 3.07339 D3 0.00786 -0.00035 -0.00766 0.01055 0.00288 0.01075 D4 3.13140 -0.00009 -0.00538 0.01201 0.00663 3.13803 D5 -2.83731 -0.00078 0.00799 -0.03073 -0.02273 -2.86004 D6 -0.73699 0.00118 0.00528 -0.01422 -0.00897 -0.74596 D7 1.35194 -0.00083 0.00445 -0.01926 -0.01478 1.33716 D8 0.00184 0.00009 0.00136 -0.00216 -0.00080 0.00105 D9 3.13683 0.00003 0.00078 -0.00173 -0.00095 3.13588 D10 -0.00269 -0.00006 -0.00127 0.00243 0.00116 -0.00153 D11 3.13928 -0.00002 -0.00389 0.01076 0.00688 -3.13703 D12 -0.00146 0.00003 0.00001 0.00061 0.00063 -0.00084 D13 -3.12742 -0.00001 0.00265 -0.00815 -0.00552 -3.13294 D14 -0.00024 -0.00007 -0.00086 0.00097 0.00011 -0.00014 D15 -3.13535 -0.00001 -0.00029 0.00054 0.00026 -3.13509 D16 0.00275 0.00003 0.00085 -0.00205 -0.00119 0.00156 D17 -3.13920 -0.00001 0.00336 -0.00998 -0.00661 3.13737 D18 3.12693 0.00008 -0.00215 0.00789 0.00573 3.13266 D19 -0.01502 0.00004 0.00036 -0.00004 0.00031 -0.01471 D20 1.77601 0.00032 0.00077 0.00290 0.00367 1.77967 D21 -0.35178 -0.00006 -0.00008 0.00121 0.00113 -0.35065 D22 -2.41716 -0.00010 0.00128 -0.00339 -0.00211 -2.41927 D23 -1.34639 0.00027 0.00404 -0.00797 -0.00393 -1.35032 D24 2.80900 -0.00012 0.00319 -0.00966 -0.00646 2.80254 D25 0.74362 -0.00016 0.00455 -0.01426 -0.00970 0.73392 D26 0.01903 -0.00020 -0.00410 0.00489 0.00079 0.01981 D27 -3.07766 -0.00010 -0.00480 0.00885 0.00405 -3.07361 D28 -0.01326 -0.00007 -0.00188 0.00337 0.00149 -0.01177 D29 3.13862 0.00005 0.00228 -0.00441 -0.00213 3.13649 D30 1.14207 -0.00018 -0.00405 -0.00689 -0.01094 1.13113 D31 -0.96494 -0.00136 0.00024 -0.02703 -0.02680 -0.99174 D32 -3.03965 0.00050 -0.00653 0.00224 -0.00427 -3.04392 D33 -3.03988 0.00008 -0.00357 -0.00456 -0.00814 -3.04802 D34 1.13630 -0.00110 0.00072 -0.02470 -0.02400 1.11230 D35 -0.93842 0.00076 -0.00605 0.00456 -0.00147 -0.93988 D36 -0.96278 0.00030 -0.00544 0.00263 -0.00281 -0.96559 D37 -3.06979 -0.00088 -0.00115 -0.01750 -0.01867 -3.08846 D38 1.13869 0.00099 -0.00792 0.01176 0.00386 1.14255 D39 0.02063 -0.00075 -0.07822 -0.00811 -0.08635 -0.06572 D40 -3.06695 -0.00131 -0.07473 -0.03771 -0.11251 3.10372 D41 2.05507 -0.00103 -0.08229 0.00736 -0.07487 1.98019 D42 -1.03252 -0.00159 -0.07880 -0.02224 -0.10103 -1.13354 D43 -2.11374 -0.00109 -0.07398 -0.02096 -0.09491 -2.20865 D44 1.08187 -0.00165 -0.07049 -0.05056 -0.12107 0.96080 D45 0.12522 -0.00062 0.01098 -0.03903 -0.02805 0.09717 D46 -3.01537 -0.00053 0.01206 -0.03908 -0.02702 -3.04239 D47 -1.90489 0.00056 0.01211 -0.04021 -0.02803 -1.93291 D48 1.23771 0.00065 0.01319 -0.04026 -0.02700 1.21071 D49 2.26135 -0.00050 0.00735 -0.02708 -0.01981 2.24154 D50 -0.87923 -0.00041 0.00843 -0.02713 -0.01878 -0.89802 D51 -3.11568 -0.00001 0.00370 -0.01474 -0.01107 -3.12676 D52 -0.03615 -0.00019 -0.00789 0.01410 0.00619 -0.02996 D53 -0.02592 0.00050 0.00018 0.01406 0.01415 -0.01177 D54 3.05361 0.00032 -0.01140 0.04290 0.03142 3.08503 D55 0.07130 -0.00100 -0.00192 -0.01270 -0.01467 0.05664 D56 -3.12445 0.00023 -0.00247 0.01414 0.01162 -3.11283 D57 -3.01735 -0.00163 0.00148 -0.04183 -0.04037 -3.05772 D58 0.07008 -0.00040 0.00093 -0.01499 -0.01409 0.05599 D59 3.14059 -0.00010 0.00492 -0.01777 -0.01286 3.12773 D60 -0.05098 -0.00019 -0.00104 -0.00323 -0.00431 -0.05529 D61 0.05847 0.00002 0.01580 -0.04502 -0.02926 0.02921 D62 -3.13309 -0.00007 0.00983 -0.03048 -0.02072 3.12937 D63 -3.10935 -0.00025 -0.00605 0.01011 0.00402 -3.10533 D64 0.09209 0.00000 0.00258 -0.00748 -0.00491 0.08718 D65 0.08294 -0.00016 -0.00008 -0.00444 -0.00454 0.07840 D66 -2.99881 0.00009 0.00855 -0.02203 -0.01347 -3.01228 D67 -0.03831 0.00025 0.00143 0.00319 0.00463 -0.03368 D68 3.04089 -0.00001 -0.00755 0.02145 0.01390 3.05479 D69 3.04862 0.00125 -0.00262 0.03441 0.03173 3.08035 D70 -0.03781 0.00001 -0.00197 0.00686 0.00490 -0.03292 D71 0.04921 0.00024 0.00414 -0.00634 -0.00219 0.04702 D72 3.13958 0.00012 0.00493 -0.01085 -0.00592 3.13366 D73 -3.09337 0.00015 0.00309 -0.00629 -0.00321 -3.09657 D74 -0.00300 0.00003 0.00387 -0.01080 -0.00693 -0.00993 D75 0.00105 0.00032 0.00724 -0.01039 -0.00314 -0.00209 D76 3.13176 0.00020 0.00279 -0.00205 0.00074 3.13250 D77 -3.12071 0.00004 0.00473 -0.01199 -0.00726 -3.12797 D78 0.00999 -0.00008 0.00027 -0.00365 -0.00338 0.00662 D79 -3.00636 -0.00009 -0.00080 -0.00086 -0.00167 -3.00802 D80 0.13417 -0.00009 -0.00055 -0.00153 -0.00208 0.13209 D81 0.14671 0.00004 0.00387 -0.00959 -0.00573 0.14099 D82 -2.99595 0.00004 0.00412 -0.01026 -0.00614 -3.00209 D83 -3.13911 -0.00001 0.00127 -0.00376 -0.00249 3.14158 D84 0.01288 -0.00001 0.00264 -0.00784 -0.00520 0.00768 D85 0.00354 -0.00001 0.00101 -0.00310 -0.00208 0.00146 D86 -3.12765 -0.00002 0.00239 -0.00718 -0.00479 -3.13244 D87 3.13846 -0.00000 -0.00162 0.00457 0.00295 3.14141 D88 -0.00149 0.00001 -0.00179 0.00526 0.00347 0.00198 D89 -0.00417 -0.00000 -0.00137 0.00391 0.00254 -0.00163 D90 3.13906 0.00001 -0.00154 0.00460 0.00306 -3.14106 D91 -0.00071 0.00001 0.00009 -0.00006 0.00004 -0.00068 D92 -3.13897 0.00000 0.00018 -0.00044 -0.00025 -3.13922 D93 3.13070 0.00002 -0.00126 0.00395 0.00269 3.13339 D94 -0.00755 0.00001 -0.00117 0.00357 0.00240 -0.00515 D95 -0.00155 -0.00000 -0.00086 0.00245 0.00159 0.00004 D96 3.14116 0.00000 -0.00030 0.00095 0.00064 -3.14138 D97 3.13672 0.00000 -0.00095 0.00282 0.00187 3.13859 D98 -0.00376 0.00001 -0.00039 0.00131 0.00092 -0.00284 D99 0.00093 -0.00001 0.00051 -0.00164 -0.00114 -0.00021 D100 -3.14122 -0.00000 0.00096 -0.00274 -0.00179 3.14018 D101 3.14140 -0.00001 -0.00006 -0.00013 -0.00019 3.14122 D102 -0.00074 -0.00000 0.00039 -0.00123 -0.00084 -0.00158 D103 0.00196 0.00001 0.00063 -0.00158 -0.00095 0.00101 D104 -3.14128 0.00000 0.00080 -0.00226 -0.00147 3.14044 D105 -3.13907 0.00000 0.00017 -0.00048 -0.00030 -3.13938 D106 0.00086 -0.00001 0.00034 -0.00116 -0.00082 0.00005 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.418814 0.001800 NO RMS Displacement 0.068444 0.001200 NO Predicted change in Energy=-6.541115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.047931 5.327711 7.706860 2 9 0 -0.318340 7.466525 1.343927 3 9 0 2.830306 10.185664 4.884485 4 8 0 2.670214 5.903036 5.003246 5 1 0 1.729966 5.714338 4.905599 6 7 0 5.320013 6.045873 1.681048 7 7 0 4.988549 8.105492 2.532156 8 7 0 4.779523 7.157521 3.489831 9 7 0 1.843895 7.720795 8.735248 10 7 0 0.038316 9.152696 15.996780 11 6 0 5.309476 7.393803 1.467423 12 6 0 4.982678 5.934586 2.956281 13 6 0 4.388571 7.520516 4.839721 14 6 0 2.865111 7.307333 5.109419 15 6 0 1.979229 8.111896 4.082520 16 6 0 1.188000 7.427684 3.153747 17 6 0 0.431990 8.156614 2.250113 18 6 0 0.378290 9.551964 2.271093 19 6 0 1.186867 10.214045 3.175078 20 6 0 1.973461 9.509000 4.036741 21 6 0 2.506952 7.819756 6.452619 22 6 0 2.132338 7.107779 7.575847 23 6 0 1.652383 5.502979 9.343011 24 6 0 1.584267 6.852887 9.724280 25 6 0 1.251805 7.335446 11.078358 26 6 0 1.134469 6.444956 12.156843 27 6 0 0.821714 6.908317 13.425403 28 6 0 0.621235 8.281217 13.633608 29 6 0 0.736587 9.181436 12.563200 30 6 0 1.049753 8.707659 11.299507 31 6 0 0.298900 8.763139 14.939862 32 1 0 5.546277 7.852816 0.520561 33 1 0 4.879800 5.025417 3.524442 34 1 0 1.174881 6.349918 3.087569 35 1 0 -0.323014 10.062475 1.618923 36 1 0 2.536073 8.894096 6.588263 37 1 0 1.474179 4.631597 9.952091 38 1 0 1.292625 5.384787 12.018810 39 1 0 0.735381 6.216190 14.250978 40 1 0 0.580518 10.238896 12.725031 41 1 0 1.138276 9.397691 10.473086 42 1 0 4.656881 8.561913 4.992145 43 1 0 4.938673 6.897538 5.545249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.117631 0.000000 3 F 5.672532 5.462897 0.000000 4 O 2.833330 4.976603 4.287265 0.000000 5 H 2.845636 4.466679 4.604775 0.963955 0.000000 6 N 6.894395 5.824340 5.796423 4.251922 4.836950 7 N 6.568170 5.475695 3.810325 4.041259 4.687133 8 N 5.347254 5.539729 3.861885 2.883287 3.658822 9 N 2.612673 7.705293 4.677281 4.232598 4.324935 10 N 9.348360 14.753863 11.504144 11.762013 11.734491 11 C 7.337369 5.629641 5.061333 4.657268 5.239709 12 C 5.616853 5.748680 5.140266 3.088455 3.798485 13 C 4.302031 5.863319 3.087590 2.365530 3.214778 14 C 3.366509 4.933420 2.887316 1.421727 1.966655 15 C 4.570804 3.632522 2.380755 2.490836 2.547132 16 C 5.087259 2.354999 3.646790 2.818184 2.509635 17 C 6.355316 1.363962 4.099863 4.203333 3.834196 18 C 7.083754 2.386207 3.639200 5.102181 4.847166 19 C 6.719727 3.628723 2.371449 4.911957 4.851497 20 C 5.564035 4.083541 1.382290 3.797707 3.900470 21 C 2.827385 5.848571 2.856768 2.408558 2.725760 22 C 1.786877 6.706068 4.147766 2.891192 3.038718 23 C 1.692386 8.469039 6.572176 4.475443 4.443121 24 C 2.571212 8.615497 6.006965 4.936563 4.953505 25 C 4.003975 9.861120 6.998534 6.400833 6.399968 26 C 4.678141 10.957801 8.352002 7.336629 7.312247 27 C 6.058355 12.147978 9.366041 8.681029 8.650871 28 C 6.773847 12.352441 9.222476 9.183529 9.164950 29 C 6.336786 11.398504 8.022144 8.464025 8.464422 30 C 5.032646 10.125496 6.819632 7.080587 7.092583 31 C 8.196195 13.671564 10.466241 10.608471 10.584403 32 H 8.381973 5.934718 5.644689 5.671671 6.194019 33 H 5.059988 6.142826 5.716493 2.799883 3.507657 34 H 4.810922 2.552804 4.547778 2.470940 2.004324 35 H 8.068602 2.610479 4.541200 6.141172 5.824368 36 H 3.769436 6.139112 2.158143 3.387730 3.686738 37 H 2.419676 9.238530 7.639854 5.247678 5.167673 38 H 4.377974 10.994634 8.735644 7.168296 7.134258 39 H 6.733325 13.010213 10.386367 9.453157 9.411544 40 H 7.173220 11.748341 8.157116 9.099037 9.106941 41 H 5.004420 9.444187 5.892056 6.669228 6.701799 42 H 4.963502 6.265955 2.446331 3.319125 4.084484 43 H 3.936154 6.753594 3.961514 2.535489 3.479212 6 7 8 9 10 6 N 0.000000 7 N 2.253061 0.000000 8 N 2.190796 1.363628 0.000000 9 N 8.040553 6.965284 6.037349 0.000000 10 N 15.572053 14.383933 13.523444 7.618419 0.000000 11 C 1.364794 1.320285 2.104000 8.058440 15.555740 12 C 1.323782 2.211956 1.349636 6.814613 14.312846 13 C 3.608237 2.455001 1.451486 4.657318 12.085888 14 C 4.401313 3.433414 2.512067 3.789520 11.398717 15 C 4.603950 3.385214 3.017244 4.671097 12.116105 16 C 4.599107 3.910240 3.617317 5.627544 13.009263 17 C 5.354608 4.565565 4.629917 6.651345 13.788329 18 C 6.087811 4.838896 5.156503 6.876516 13.735701 19 C 6.057118 4.394557 4.727429 6.128904 12.916720 20 C 5.361152 3.650255 3.701695 5.028959 12.120819 21 C 5.816173 4.648656 3.792262 2.379040 9.947959 22 C 6.785099 5.881512 4.868838 1.342832 8.915084 23 C 8.511870 8.018156 6.839315 2.307544 7.758755 24 C 8.905091 8.055110 7.012191 1.341214 6.857356 25 C 10.320986 9.359156 8.370316 2.447291 5.381991 26 C 11.288061 10.499805 9.429277 3.719995 4.824782 27 C 12.605886 11.724272 10.697754 4.868524 3.501846 28 C 13.036064 11.930907 11.020448 5.079656 2.585314 29 C 12.217233 10.947999 10.137435 4.244152 3.503980 30 C 10.855182 9.630325 8.792335 2.860068 4.825498 31 C 14.435764 13.280681 12.399888 6.478483 1.156171 32 H 2.159391 2.102718 3.144505 9.011445 16.478491 33 H 2.152491 3.237795 2.134741 6.605624 14.001200 34 H 4.387808 4.234924 3.715842 5.850056 13.258773 35 H 6.926810 5.733801 6.162381 7.798784 14.411142 36 H 6.320084 4.805053 4.201076 2.542693 9.737857 37 H 9.230426 8.914829 7.685467 3.340740 7.683768 38 H 11.114234 10.538438 9.383204 4.067261 5.620914 39 H 13.380994 12.609111 11.534447 5.823738 3.486659 40 H 12.728465 11.308264 10.602614 4.884191 3.489721 41 H 10.296676 8.919235 8.187972 2.515942 5.637475 42 H 4.211124 2.523860 2.060171 4.757224 11.949148 43 H 3.975273 3.246593 2.077898 4.520121 11.761536 11 12 13 14 15 11 C 0.000000 12 C 2.110168 0.000000 13 C 3.498074 2.532880 0.000000 14 C 4.387088 3.317308 1.561766 0.000000 15 C 4.294757 3.876829 2.593842 1.576906 0.000000 16 C 4.453247 4.082637 3.618671 2.579116 1.398860 17 C 4.998435 5.113203 4.771292 3.849284 2.398679 18 C 5.442439 5.895362 5.177546 4.390756 2.813906 19 C 5.278803 5.724493 4.503004 3.873907 2.422874 20 C 4.712160 4.795750 3.229799 2.606341 1.397865 21 C 5.734786 4.680541 2.496292 1.481567 2.445651 22 C 6.891217 5.553486 3.570339 2.580706 3.637998 23 C 8.886757 7.215780 5.642411 4.759171 5.880990 24 C 9.074441 7.628780 5.671751 4.810824 5.794011 25 C 10.432554 9.047097 6.985280 6.183185 7.076282 26 C 11.514977 9.985967 8.079992 7.307872 8.287762 27 C 12.781588 11.307709 9.317252 8.572647 9.490938 28 C 13.068404 11.770054 9.597079 8.868214 9.648632 29 C 12.133558 10.993826 8.703319 7.975069 8.637709 30 C 10.795432 9.631576 7.367893 6.601032 7.300943 31 C 14.439100 13.173637 10.967332 10.263646 11.005885 32 H 1.078570 3.151187 4.483955 5.342642 5.047624 33 H 3.166260 1.077023 2.863002 3.431948 4.272133 34 H 4.561737 3.832630 3.842933 2.803818 2.177492 35 H 6.234557 6.854076 6.247730 5.471609 3.895431 36 H 6.013788 5.285439 2.894110 2.193869 2.683405 37 H 9.712306 7.934022 6.555598 5.704886 6.842472 38 H 11.467476 9.800418 8.104661 7.342246 8.419813 39 H 13.628221 12.070170 10.179333 9.449573 10.418176 40 H 12.537597 11.547059 9.168913 8.474135 9.009635 41 H 10.125041 9.125507 6.769269 6.010031 6.572656 42 H 3.770150 3.339720 1.086154 2.190471 2.863521 43 H 4.124614 2.762601 1.090175 2.158133 3.517464 16 17 18 19 20 16 C 0.000000 17 C 1.385440 0.000000 18 C 2.438703 1.396540 0.000000 19 C 2.786443 2.378744 1.381788 0.000000 20 C 2.393429 2.719765 2.379901 1.363188 0.000000 21 C 3.574341 4.698936 5.001690 4.268199 2.995768 22 C 4.533109 5.688117 6.098454 5.468964 4.279763 23 C 6.498241 7.670746 8.248007 7.775233 6.656410 24 C 6.607520 7.674023 8.018067 7.372066 6.289237 25 C 7.925404 8.904175 9.123809 8.411444 7.404694 26 C 9.056729 10.078023 10.390060 9.740681 8.719422 27 C 10.291298 11.251544 11.471884 10.776378 9.810048 28 C 10.529825 11.385750 11.435933 10.650662 9.769126 29 C 9.582130 10.368356 10.305006 9.455468 8.621929 30 C 8.246869 9.087179 9.092633 8.264039 7.364995 31 C 11.894808 12.704933 12.693552 11.887126 11.056153 32 H 5.109696 5.407363 5.714853 5.623728 5.279345 33 H 4.420146 5.586709 6.505697 6.378218 5.367659 34 H 1.079876 2.125411 3.399160 3.865137 3.393885 35 H 3.403082 2.144933 1.085253 2.173553 3.380233 36 H 3.970336 4.877560 4.871014 3.900315 2.684195 37 H 7.356459 8.534189 9.187422 8.784884 7.683079 38 H 9.098006 10.190739 10.640458 10.076930 9.010332 39 H 11.172337 12.160512 12.440761 11.783982 10.803058 40 H 9.994069 10.680911 10.478435 9.569215 8.829463 41 H 7.579981 8.346041 8.238572 7.343685 6.491260 42 H 4.086480 5.052990 5.166301 4.251149 3.001751 43 H 4.479719 5.723057 6.209924 5.540124 4.229398 21 22 23 24 25 21 C 0.000000 22 C 1.381625 0.000000 23 C 3.801593 2.434874 0.000000 24 C 3.534112 2.231842 1.404370 0.000000 25 C 4.817407 3.618668 2.555352 1.475439 0.000000 26 C 6.025939 4.735040 3.012176 2.507207 1.403520 27 C 7.231214 5.997902 4.396692 3.779268 2.424054 28 C 7.438782 6.352705 5.214508 4.272049 2.796677 29 C 6.505964 5.578698 4.973866 3.768311 2.424435 30 C 5.138494 4.194908 3.802763 2.491430 1.404528 31 C 8.820361 7.767267 6.617046 5.701187 4.225820 32 H 6.665426 7.873190 9.925713 10.070046 11.409524 33 H 4.691797 5.319648 6.670835 7.255217 8.692539 34 H 3.906200 4.651421 6.330551 6.668321 8.051701 35 H 6.033499 7.088295 9.184374 8.923900 9.969837 36 H 1.083261 2.080686 4.457491 3.860968 4.923382 37 H 4.845336 3.494451 1.077981 2.235653 2.937469 38 H 6.195655 4.838775 2.702460 2.739569 2.165915 39 H 8.156242 6.877775 5.043580 4.649407 3.403666 40 H 6.993321 6.223033 5.917420 4.634336 3.404729 41 H 4.530707 3.824376 4.087806 2.689916 2.152231 42 H 2.702957 3.894013 6.108528 5.895322 7.081013 43 H 2.754464 3.470309 5.212245 5.358949 6.663337 26 27 28 29 30 26 C 0.000000 27 C 1.386277 0.000000 28 C 2.411659 1.402995 0.000000 29 C 2.794952 2.432634 1.403379 0.000000 30 C 2.421161 2.794470 2.411121 1.385445 0.000000 31 C 3.717169 2.450977 1.429143 2.452563 3.717398 32 H 12.523944 13.774924 14.013978 13.035471 11.710473 33 H 9.516351 10.864732 11.442502 10.776727 9.416996 34 H 9.069862 10.358926 10.735706 9.899353 8.544620 35 H 11.236478 12.274041 12.182657 11.030693 9.870852 36 H 6.242744 7.323170 7.326603 6.246646 4.943655 37 H 2.874823 4.203934 5.253647 5.297449 4.313925 38 H 1.080753 2.126360 3.383438 3.875575 3.408498 39 H 2.144063 1.080772 2.158359 3.411932 3.875232 40 H 3.876039 3.411957 2.158628 1.081096 2.144058 41 H 3.399073 3.874709 3.391570 2.139322 1.080256 42 H 8.259648 9.410777 9.541494 8.548297 7.267423 43 H 7.641333 8.890799 9.272346 8.492665 7.177167 31 32 33 34 35 31 C 0.000000 32 H 15.371399 0.000000 33 H 12.855623 4.178717 0.000000 34 H 12.127153 5.287469 3.958734 0.000000 35 H 13.398600 6.366912 7.488138 4.264234 0.000000 36 H 8.647040 6.852926 5.463216 4.536579 5.850968 37 H 6.582461 10.766243 7.284780 7.082646 10.107721 38 H 4.575293 12.505776 9.227744 8.984008 11.517322 39 H 2.674328 14.640615 11.560827 11.172857 13.246997 40 H 2.676312 13.390341 11.415561 10.409519 11.144197 41 H 4.589042 10.994083 9.022164 7.989751 8.998528 42 H 10.862300 4.613991 3.835446 4.543639 6.199167 43 H 10.642685 5.150653 2.755352 4.528378 7.288224 36 37 38 39 40 36 H 0.000000 37 H 5.532799 0.000000 38 H 6.584243 2.207166 0.000000 39 H 8.314498 4.640817 2.446288 0.000000 40 H 6.579711 6.318989 4.956634 4.305190 0.000000 41 H 4.159242 4.806238 4.303079 4.955476 2.467788 42 H 2.675026 7.083646 8.413463 10.325045 8.900928 43 H 3.293419 6.046277 7.582155 9.691317 9.039218 41 42 43 41 H 0.000000 42 H 6.566568 0.000000 43 H 6.706516 1.776365 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): 0.3076155 0.0580133 0.0547996 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 2787.4093516833 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.25D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.56D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.008195 0.000560 0.000745 Rot= 1.000000 -0.000235 -0.000027 -0.000729 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38149068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2329 2149. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3288 1133. Error on total polarization charges = 0.01413 SCF Done: E(RB3LYP) = -1755.11492627 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001530417 -0.000045443 -0.001174689 2 9 -0.000047683 0.001074132 0.001234763 3 9 0.002248105 0.000728483 -0.000807255 4 8 0.000098786 0.002137520 0.000267003 5 1 -0.001437654 -0.000732364 -0.000789441 6 7 0.000486321 -0.003200957 -0.000106867 7 7 -0.000657725 0.004251265 0.001847848 8 7 0.000512815 0.002601225 -0.001525561 9 7 -0.000609161 -0.001367784 0.001205515 10 7 0.000169859 -0.000282641 -0.000708167 11 6 -0.002045391 -0.004587211 0.007327741 12 6 0.001631469 0.001802499 -0.005437601 13 6 -0.001059791 -0.000061465 -0.002375640 14 6 0.001525954 0.002158181 0.000197455 15 6 -0.000033937 0.000927798 0.001082795 16 6 -0.000302145 0.000389934 0.000421741 17 6 -0.000043575 0.000702286 -0.001916154 18 6 0.001042740 -0.001789404 -0.000362135 19 6 -0.000818489 -0.001804817 -0.000627201 20 6 -0.000645037 -0.000826888 0.000815322 21 6 -0.000423083 -0.001158730 0.001181432 22 6 0.000440001 0.000994034 -0.001861580 23 6 -0.001238599 0.000698659 0.001237637 24 6 0.000473899 0.000129257 0.000761235 25 6 0.000141876 -0.000365635 -0.000537824 26 6 -0.000369541 0.002096374 -0.000085094 27 6 0.000124215 0.001569135 -0.001269465 28 6 -0.000245326 0.000169898 0.000873833 29 6 0.000142850 -0.002336748 0.000228003 30 6 0.000267259 -0.001501970 -0.000095940 31 6 -0.000359667 0.000540536 0.001571060 32 1 -0.000026637 0.000078919 -0.000188306 33 1 -0.000135941 -0.000964558 -0.000379621 34 1 0.000393937 -0.000905288 -0.000735376 35 1 -0.000737459 0.000403563 -0.000299970 36 1 0.000022489 -0.000738695 0.000061072 37 1 -0.000400907 -0.000455978 0.000501592 38 1 0.000279237 -0.001094663 -0.000171568 39 1 -0.000178455 -0.000365135 0.001144011 40 1 -0.000184345 0.000885825 0.000493543 41 1 0.000265156 0.000268353 -0.001136369 42 1 -0.000101380 0.000248067 -0.000221828 43 1 0.000304541 -0.000269568 0.000360052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327741 RMS 0.001405552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540076 RMS 0.001102024 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= 1.63D-04 DEPred=-6.54D-04 R=-2.49D-01 Trust test=-2.49D-01 RLast= 2.79D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00794 0.00997 0.01076 0.01089 Eigenvalues --- 0.01360 0.01441 0.01464 0.01508 0.01610 Eigenvalues --- 0.01690 0.01691 0.01756 0.01774 0.01904 Eigenvalues --- 0.01976 0.02047 0.02055 0.02098 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02163 0.02176 Eigenvalues --- 0.02188 0.02192 0.02203 0.02221 0.02264 Eigenvalues --- 0.02285 0.02300 0.02412 0.02447 0.02479 Eigenvalues --- 0.02517 0.03192 0.04306 0.05445 0.06202 Eigenvalues --- 0.06862 0.07476 0.09484 0.12846 0.15156 Eigenvalues --- 0.15985 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16058 Eigenvalues --- 0.16279 0.17696 0.20290 0.22002 0.22054 Eigenvalues --- 0.22182 0.22972 0.23486 0.23594 0.23666 Eigenvalues --- 0.23738 0.24104 0.24609 0.24977 0.24981 Eigenvalues --- 0.24993 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25556 0.25570 0.26472 0.26925 0.28352 Eigenvalues --- 0.33581 0.34501 0.34588 0.35091 0.35168 Eigenvalues --- 0.35258 0.35498 0.35535 0.35550 0.35684 Eigenvalues --- 0.35710 0.35840 0.36005 0.36037 0.36125 Eigenvalues --- 0.38570 0.40987 0.41422 0.41574 0.42196 Eigenvalues --- 0.42580 0.43052 0.43911 0.45153 0.45197 Eigenvalues --- 0.45922 0.46311 0.46416 0.46727 0.47727 Eigenvalues --- 0.47946 0.48474 0.50045 0.50413 0.51960 Eigenvalues --- 0.52718 0.53338 0.53903 0.54297 0.55174 Eigenvalues --- 0.58722 0.62112 1.30721 RFO step: Lambda=-3.46624973D-04 EMin= 2.29707229D-03 Quartic linear search produced a step of -0.55194. Iteration 1 RMS(Cart)= 0.03255689 RMS(Int)= 0.00035299 Iteration 2 RMS(Cart)= 0.00065875 RMS(Int)= 0.00001993 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37671 0.00036 0.00396 -0.00101 0.00295 3.37966 R2 3.19815 0.00230 0.00851 0.00035 0.00885 3.20700 R3 2.57751 -0.00134 -0.00573 0.00089 -0.00484 2.57268 R4 2.61215 0.00125 -0.00629 0.00318 -0.00312 2.60903 R5 1.82161 0.00163 0.00143 0.00076 0.00219 1.82380 R6 2.68668 -0.00116 0.00217 -0.00246 -0.00029 2.68639 R7 2.57909 -0.00074 -0.00067 -0.00078 -0.00145 2.57764 R8 2.50159 -0.00482 -0.00385 -0.00316 -0.00701 2.49457 R9 2.57688 -0.00345 -0.00039 -0.00361 -0.00400 2.57288 R10 2.49498 0.00019 -0.00047 0.00032 -0.00014 2.49483 R11 2.55044 0.00279 0.00313 0.00197 0.00509 2.55553 R12 2.74291 -0.00149 -0.00326 -0.00067 -0.00393 2.73898 R13 2.53758 0.00123 -0.00162 0.00185 0.00024 2.53783 R14 2.53453 0.00034 0.00266 -0.00063 0.00204 2.53657 R15 2.18485 -0.00078 -0.00037 -0.00019 -0.00057 2.18428 R16 2.03820 0.00019 0.00086 -0.00009 0.00078 2.03898 R17 2.03528 0.00063 0.00121 0.00051 0.00172 2.03700 R18 2.95131 -0.00095 -0.00264 -0.00048 -0.00312 2.94819 R19 2.05253 0.00018 0.00049 -0.00064 -0.00015 2.05238 R20 2.06013 0.00054 0.00118 0.00042 0.00160 2.06173 R21 2.97992 -0.00038 -0.00081 -0.00025 -0.00106 2.97886 R22 2.79976 0.00124 0.00050 0.00086 0.00136 2.80111 R23 2.64346 0.00134 0.00099 0.00194 0.00293 2.64640 R24 2.64158 -0.00097 -0.00069 -0.00104 -0.00172 2.63986 R25 2.61810 0.00040 0.00109 -0.00011 0.00098 2.61908 R26 2.04067 0.00094 0.00157 0.00070 0.00227 2.04294 R27 2.63908 -0.00228 0.00028 -0.00314 -0.00286 2.63622 R28 2.61120 -0.00036 -0.00601 0.00175 -0.00427 2.60693 R29 2.05083 0.00085 0.00113 0.00091 0.00204 2.05287 R30 2.57605 0.00046 -0.00211 0.00131 -0.00080 2.57525 R31 2.61089 0.00096 0.00221 0.00047 0.00268 2.61357 R32 2.04707 -0.00072 -0.00040 -0.00010 -0.00050 2.04656 R33 2.65388 -0.00041 -0.00438 0.00108 -0.00329 2.65058 R34 2.03709 0.00072 0.00111 0.00070 0.00181 2.03890 R35 2.78818 0.00014 0.00002 0.00023 0.00025 2.78842 R36 2.65227 -0.00018 -0.00038 -0.00007 -0.00045 2.65182 R37 2.65417 -0.00125 -0.00076 -0.00132 -0.00208 2.65209 R38 2.61968 0.00103 0.00035 0.00113 0.00148 2.62117 R39 2.04233 0.00114 0.00215 0.00097 0.00312 2.04545 R40 2.65128 -0.00078 -0.00032 -0.00089 -0.00120 2.65008 R41 2.04236 0.00112 0.00188 0.00106 0.00295 2.04531 R42 2.65200 -0.00042 -0.00043 -0.00038 -0.00080 2.65120 R43 2.70069 0.00092 0.00057 0.00108 0.00165 2.70234 R44 2.61811 0.00128 0.00083 0.00124 0.00207 2.62018 R45 2.04298 0.00097 0.00175 0.00087 0.00261 2.04559 R46 2.04139 0.00106 0.00147 0.00113 0.00261 2.04399 A1 1.54955 0.00081 -0.00056 0.00234 0.00163 1.55118 A2 1.91201 0.00084 0.00132 0.00345 0.00477 1.91679 A3 1.80477 -0.00389 -0.00355 -0.00951 -0.01306 1.79171 A4 1.80173 -0.00464 -0.00386 -0.00972 -0.01357 1.78817 A5 1.90626 0.00136 -0.00011 0.00349 0.00337 1.90963 A6 2.11832 -0.00185 -0.00285 -0.00267 -0.00551 2.11281 A7 2.25856 0.00048 0.00292 -0.00082 0.00210 2.26066 A8 1.96368 0.00175 0.00242 0.00323 0.00557 1.96925 A9 1.99109 0.00554 0.00541 0.01221 0.01763 2.00872 A10 2.16040 -0.00277 -0.00283 -0.00606 -0.00890 2.15151 A11 2.13167 -0.00277 -0.00257 -0.00616 -0.00874 2.12293 A12 1.92092 0.00163 0.00212 0.00352 0.00562 1.92654 A13 2.21867 -0.00162 -0.00247 -0.00414 -0.00661 2.21205 A14 2.14358 -0.00001 0.00037 0.00063 0.00101 2.14459 A15 1.97056 0.00043 0.00252 -0.00033 0.00220 1.97276 A16 1.87943 -0.00029 -0.00176 -0.00009 -0.00186 1.87757 A17 1.89975 -0.00003 0.00236 -0.00160 0.00076 1.90051 A18 1.92582 -0.00025 -0.00141 0.00091 -0.00050 1.92532 A19 1.87807 0.00001 -0.00003 -0.00029 -0.00031 1.87776 A20 1.90967 0.00012 -0.00175 0.00143 -0.00032 1.90935 A21 1.82932 0.00145 -0.00040 -0.00152 -0.00190 1.82742 A22 1.95877 -0.00147 -0.00543 -0.00354 -0.00896 1.94981 A23 1.95648 -0.00157 -0.00573 -0.00201 -0.00774 1.94874 A24 1.94540 -0.00150 -0.00361 0.00311 -0.00052 1.94488 A25 1.92321 0.00023 0.00640 0.00290 0.00927 1.93248 A26 1.85263 0.00272 0.00852 0.00120 0.00968 1.86231 A27 2.09506 -0.00198 -0.00039 -0.00047 -0.00087 2.09419 A28 2.13363 0.00226 -0.00230 0.00198 -0.00032 2.13331 A29 2.05418 -0.00030 0.00220 -0.00160 0.00063 2.05481 A30 2.07643 0.00060 0.00347 0.00047 0.00398 2.08041 A31 2.13616 -0.00003 -0.00024 0.00209 0.00184 2.13800 A32 2.06975 -0.00057 -0.00366 -0.00268 -0.00636 2.06339 A33 2.05705 0.00076 0.00282 0.00066 0.00344 2.06050 A34 2.08787 -0.00046 0.00013 -0.00122 -0.00113 2.08675 A35 2.13752 -0.00032 -0.00314 0.00022 -0.00291 2.13461 A36 2.05564 -0.00033 -0.00655 0.00133 -0.00522 2.05042 A37 2.07811 0.00019 0.00374 -0.00098 0.00275 2.08085 A38 2.14825 0.00013 0.00256 -0.00061 0.00193 2.15018 A39 2.09828 0.00167 0.01625 -0.00232 0.01392 2.11221 A40 2.05626 0.00091 0.00510 -0.00095 0.00411 2.06036 A41 2.08536 0.00038 0.00704 -0.00131 0.00569 2.09105 A42 2.14124 -0.00134 -0.01266 0.00200 -0.01069 2.13054 A43 2.24512 -0.00076 -0.00212 0.00022 -0.00191 2.24321 A44 2.03761 0.00052 0.00243 -0.00123 0.00120 2.03880 A45 2.00046 0.00024 -0.00030 0.00101 0.00071 2.00117 A46 1.96202 -0.00168 -0.00158 -0.00303 -0.00468 1.95734 A47 2.19663 0.00022 -0.00095 0.00056 -0.00035 2.19627 A48 2.12341 0.00146 0.00261 0.00243 0.00507 2.12849 A49 1.95341 -0.00044 -0.00085 -0.00074 -0.00172 1.95170 A50 2.09574 0.00043 0.00051 0.00116 0.00168 2.09742 A51 2.23392 0.00002 0.00031 -0.00018 0.00014 2.23407 A52 1.99591 -0.00043 0.00059 -0.00134 -0.00083 1.99508 A53 2.10451 -0.00065 -0.00305 -0.00020 -0.00325 2.10126 A54 2.18274 0.00107 0.00244 0.00147 0.00393 2.18667 A55 2.11360 0.00202 0.00364 0.00326 0.00690 2.12050 A56 2.09031 -0.00107 -0.00110 -0.00197 -0.00308 2.08723 A57 2.07928 -0.00094 -0.00253 -0.00129 -0.00382 2.07546 A58 2.10593 0.00055 0.00148 0.00077 0.00225 2.10817 A59 2.10832 -0.00033 -0.00111 -0.00043 -0.00154 2.10678 A60 2.06891 -0.00023 -0.00038 -0.00034 -0.00072 2.06819 A61 2.08876 0.00060 0.00174 0.00076 0.00250 2.09126 A62 2.09784 0.00017 0.00041 0.00083 0.00124 2.09908 A63 2.09658 -0.00078 -0.00215 -0.00159 -0.00374 2.09284 A64 2.09760 -0.00141 -0.00380 -0.00188 -0.00568 2.09192 A65 2.09191 0.00061 0.00158 0.00088 0.00246 2.09437 A66 2.09368 0.00080 0.00222 0.00100 0.00321 2.09689 A67 2.08855 0.00097 0.00255 0.00137 0.00392 2.09247 A68 2.09601 -0.00085 -0.00228 -0.00161 -0.00389 2.09213 A69 2.09863 -0.00012 -0.00028 0.00024 -0.00003 2.09859 A70 2.10625 0.00023 0.00056 0.00027 0.00083 2.10708 A71 2.08498 -0.00068 -0.00234 -0.00133 -0.00367 2.08131 A72 2.09195 0.00044 0.00178 0.00105 0.00284 2.09479 A73 3.14128 -0.00004 0.00026 -0.00347 -0.00321 3.13807 A74 3.14178 -0.00001 -0.00005 -0.00081 -0.00086 3.14092 D1 -0.01761 0.00055 0.00121 0.02403 0.02521 0.00760 D2 3.07339 0.00059 0.00321 0.02303 0.02622 3.09961 D3 0.01075 -0.00057 -0.00159 -0.02564 -0.02728 -0.01653 D4 3.13803 -0.00028 -0.00366 -0.00975 -0.01344 3.12459 D5 -2.86004 0.00103 0.01254 0.00570 0.01824 -2.84179 D6 -0.74596 -0.00068 0.00495 0.00655 0.01150 -0.73446 D7 1.33716 0.00070 0.00816 0.00422 0.01238 1.34955 D8 0.00105 0.00014 0.00044 0.00385 0.00430 0.00535 D9 3.13588 0.00008 0.00053 0.00169 0.00221 3.13809 D10 -0.00153 -0.00010 -0.00064 -0.00268 -0.00330 -0.00483 D11 -3.13703 -0.00023 -0.00380 -0.00366 -0.00743 3.13872 D12 -0.00084 0.00005 -0.00035 0.00147 0.00111 0.00027 D13 -3.13294 0.00010 0.00305 0.00104 0.00409 -3.12885 D14 -0.00014 -0.00012 -0.00006 -0.00333 -0.00340 -0.00354 D15 -3.13509 -0.00006 -0.00014 -0.00121 -0.00135 -3.13644 D16 0.00156 0.00004 0.00066 0.00085 0.00151 0.00307 D17 3.13737 0.00015 0.00365 0.00176 0.00542 -3.14039 D18 3.13266 -0.00003 -0.00316 0.00131 -0.00185 3.13081 D19 -0.01471 0.00009 -0.00017 0.00223 0.00206 -0.01265 D20 1.77967 -0.00024 -0.00202 0.00006 -0.00197 1.77771 D21 -0.35065 0.00000 -0.00063 -0.00083 -0.00145 -0.35210 D22 -2.41927 0.00003 0.00116 -0.00160 -0.00045 -2.41972 D23 -1.35032 -0.00018 0.00217 -0.00049 0.00168 -1.34864 D24 2.80254 0.00006 0.00357 -0.00138 0.00219 2.80473 D25 0.73392 0.00009 0.00536 -0.00215 0.00320 0.73712 D26 0.01981 -0.00034 -0.00043 -0.01543 -0.01588 0.00394 D27 -3.07361 -0.00033 -0.00224 -0.01442 -0.01668 -3.09028 D28 -0.01177 -0.00012 -0.00082 -0.00447 -0.00530 -0.01706 D29 3.13649 0.00013 0.00118 0.00590 0.00704 -3.13966 D30 1.13113 -0.00007 0.00604 -0.01242 -0.00638 1.12475 D31 -0.99174 0.00163 0.01479 -0.00892 0.00588 -0.98585 D32 -3.04392 -0.00097 0.00236 -0.01418 -0.01183 -3.05575 D33 -3.04802 -0.00032 0.00449 -0.01211 -0.00762 -3.05564 D34 1.11230 0.00137 0.01325 -0.00861 0.00465 1.11695 D35 -0.93988 -0.00122 0.00081 -0.01387 -0.01307 -0.95295 D36 -0.96559 -0.00031 0.00155 -0.01003 -0.00848 -0.97406 D37 -3.08846 0.00139 0.01030 -0.00652 0.00379 -3.08467 D38 1.14255 -0.00121 -0.00213 -0.01178 -0.01392 1.12863 D39 -0.06572 0.00034 0.04766 -0.03162 0.01603 -0.04969 D40 3.10372 0.00105 0.06210 -0.02778 0.03434 3.13806 D41 1.98019 0.00022 0.04133 -0.03379 0.00751 1.98770 D42 -1.13354 0.00093 0.05576 -0.02994 0.02582 -1.10773 D43 -2.20865 0.00135 0.05238 -0.02779 0.02460 -2.18405 D44 0.96080 0.00206 0.06682 -0.02394 0.04290 1.00370 D45 0.09717 0.00081 0.01548 -0.00061 0.01487 0.11204 D46 -3.04239 0.00083 0.01491 0.00237 0.01728 -3.02511 D47 -1.93291 -0.00017 0.01547 0.00066 0.01612 -1.91679 D48 1.21071 -0.00015 0.01490 0.00364 0.01854 1.22925 D49 2.24154 -0.00013 0.01093 -0.00541 0.00553 2.24707 D50 -0.89802 -0.00011 0.01037 -0.00243 0.00794 -0.89008 D51 -3.12676 0.00027 0.00611 0.00536 0.01148 -3.11528 D52 -0.02996 0.00015 -0.00342 0.00213 -0.00130 -0.03126 D53 -0.01177 -0.00037 -0.00781 0.00174 -0.00603 -0.01780 D54 3.08503 -0.00049 -0.01734 -0.00149 -0.01881 3.06622 D55 0.05664 0.00125 0.00809 0.00440 0.01250 0.06914 D56 -3.11283 -0.00054 -0.00641 -0.00657 -0.01296 -3.12579 D57 -3.05772 0.00198 0.02228 0.00815 0.03044 -3.02729 D58 0.05599 0.00018 0.00778 -0.00282 0.00497 0.06097 D59 3.12773 0.00062 0.00710 0.00919 0.01630 -3.13916 D60 -0.05529 0.00015 0.00238 -0.00032 0.00207 -0.05322 D61 0.02921 0.00072 0.01615 0.01217 0.02833 0.05754 D62 3.12937 0.00026 0.01144 0.00267 0.01411 -3.13971 D63 -3.10533 -0.00032 -0.00222 -0.00974 -0.01194 -3.11727 D64 0.08718 -0.00019 0.00271 -0.00424 -0.00152 0.08566 D65 0.07840 0.00012 0.00251 -0.00011 0.00239 0.08079 D66 -3.01228 0.00026 0.00743 0.00539 0.01281 -2.99947 D67 -0.03368 -0.00029 -0.00255 -0.00091 -0.00347 -0.03715 D68 3.05479 -0.00042 -0.00767 -0.00665 -0.01432 3.04047 D69 3.08035 -0.00172 -0.01751 -0.00877 -0.02627 3.05408 D70 -0.03292 0.00009 -0.00270 0.00237 -0.00034 -0.03326 D71 0.04702 0.00041 0.00121 0.01114 0.01235 0.05937 D72 3.13366 0.00036 0.00327 0.00990 0.01317 -3.13635 D73 -3.09657 0.00039 0.00177 0.00821 0.00998 -3.08659 D74 -0.00993 0.00034 0.00383 0.00698 0.01081 0.00087 D75 -0.00209 0.00053 0.00173 0.02333 0.02505 0.02296 D76 3.13250 0.00026 -0.00041 0.01241 0.01198 -3.13871 D77 -3.12797 0.00021 0.00400 0.00586 0.00985 -3.11812 D78 0.00662 -0.00006 0.00186 -0.00506 -0.00322 0.00340 D79 -3.00802 -0.00015 0.00092 -0.00732 -0.00640 -3.01442 D80 0.13209 -0.00015 0.00115 -0.00746 -0.00631 0.12578 D81 0.14099 0.00013 0.00316 0.00424 0.00739 0.14838 D82 -3.00209 0.00013 0.00339 0.00410 0.00749 -2.99460 D83 3.14158 0.00001 0.00138 -0.00004 0.00133 -3.14027 D84 0.00768 0.00006 0.00287 0.00054 0.00341 0.01109 D85 0.00146 0.00002 0.00115 0.00009 0.00124 0.00270 D86 -3.13244 0.00007 0.00264 0.00068 0.00332 -3.12912 D87 3.14141 -0.00004 -0.00163 -0.00065 -0.00228 3.13913 D88 0.00198 -0.00004 -0.00192 -0.00033 -0.00225 -0.00027 D89 -0.00163 -0.00005 -0.00140 -0.00078 -0.00218 -0.00381 D90 -3.14106 -0.00004 -0.00169 -0.00046 -0.00215 3.13997 D91 -0.00068 0.00002 -0.00002 0.00059 0.00057 -0.00011 D92 -3.13922 0.00002 0.00014 0.00038 0.00052 -3.13870 D93 3.13339 -0.00003 -0.00148 0.00001 -0.00147 3.13192 D94 -0.00515 -0.00003 -0.00133 -0.00019 -0.00152 -0.00667 D95 0.00004 -0.00003 -0.00088 -0.00059 -0.00147 -0.00142 D96 -3.14138 -0.00000 -0.00036 0.00006 -0.00029 3.14151 D97 3.13859 -0.00003 -0.00103 -0.00038 -0.00141 3.13717 D98 -0.00284 0.00000 -0.00051 0.00027 -0.00024 -0.00308 D99 -0.00021 0.00001 0.00063 -0.00009 0.00053 0.00033 D100 3.14018 0.00004 0.00099 0.00057 0.00156 -3.14144 D101 3.14122 -0.00002 0.00010 -0.00074 -0.00064 3.14058 D102 -0.00158 0.00000 0.00046 -0.00008 0.00038 -0.00119 D103 0.00101 0.00004 0.00053 0.00078 0.00131 0.00232 D104 3.14044 0.00003 0.00081 0.00046 0.00127 -3.14148 D105 -3.13938 0.00001 0.00017 0.00012 0.00028 -3.13909 D106 0.00005 0.00000 0.00045 -0.00021 0.00024 0.00029 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.158946 0.001800 NO RMS Displacement 0.032551 0.001200 NO Predicted change in Energy=-4.675697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.120347 5.333529 7.717324 2 9 0 -0.363019 7.458183 1.395425 3 9 0 2.910276 10.205629 4.800374 4 8 0 2.670759 5.929719 5.011918 5 1 0 1.729456 5.743369 4.908649 6 7 0 5.285681 6.026878 1.670918 7 7 0 4.974070 8.103947 2.519148 8 7 0 4.771822 7.159461 3.478706 9 7 0 1.870917 7.716345 8.753147 10 7 0 -0.026302 9.147367 15.992432 11 6 0 5.275202 7.374572 1.460713 12 6 0 4.961475 5.930621 2.946932 13 6 0 4.396153 7.532782 4.827884 14 6 0 2.875941 7.332576 5.115694 15 6 0 1.985252 8.129899 4.088170 16 6 0 1.173033 7.437738 3.181324 17 6 0 0.420563 8.154357 2.264192 18 6 0 0.393296 9.549043 2.249704 19 6 0 1.226041 10.211174 3.127891 20 6 0 2.010755 9.524142 4.005009 21 6 0 2.526445 7.838187 6.464538 22 6 0 2.169341 7.116696 7.589142 23 6 0 1.682806 5.496231 9.348928 24 6 0 1.611418 6.841939 9.737948 25 6 0 1.261426 7.321289 11.088887 26 6 0 1.133511 6.436416 12.170477 27 6 0 0.802354 6.902836 13.434093 28 6 0 0.592006 8.274215 13.638269 29 6 0 0.719136 9.167864 12.564253 30 6 0 1.051811 8.692023 11.305128 31 6 0 0.250332 8.759218 14.939412 32 1 0 5.502341 7.826828 0.507785 33 1 0 4.855151 5.022925 3.518533 34 1 0 1.147044 6.358113 3.131670 35 1 0 -0.312571 10.059003 1.600233 36 1 0 2.544678 8.912062 6.603604 37 1 0 1.497402 4.620056 9.950632 38 1 0 1.300028 5.375009 12.038987 39 1 0 0.708525 6.213148 14.262927 40 1 0 0.556947 10.226483 12.721670 41 1 0 1.150490 9.379099 10.475596 42 1 0 4.672793 8.573469 4.969297 43 1 0 4.949867 6.911559 5.533439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.116717 0.000000 3 F 5.733231 5.464118 0.000000 4 O 2.824467 4.961757 4.287834 0.000000 5 H 2.865208 4.434160 4.617122 0.965112 0.000000 6 N 6.859963 5.833724 5.735678 4.243765 4.817678 7 N 6.545226 5.492201 3.725628 4.030684 4.670071 8 N 5.322615 5.549404 3.806744 2.877059 3.647745 9 N 2.610164 7.693710 4.785521 4.222389 4.323518 10 N 9.361137 14.698277 11.619190 11.755811 11.726898 11 C 7.298229 5.639219 4.976052 4.634844 5.207821 12 C 5.584368 5.752465 5.091007 3.084080 3.785412 13 C 4.285425 5.868309 3.058218 2.362343 3.212444 14 C 3.366837 4.934271 2.890508 1.421575 1.970500 15 C 4.583524 3.635443 2.381504 2.482745 2.536561 16 C 5.089243 2.355697 3.646992 2.805063 2.482770 17 C 6.370477 1.361402 4.103487 4.190751 3.810409 18 C 7.116750 2.381910 3.643105 5.090793 4.830990 19 C 6.756782 3.620153 2.373579 4.895674 4.835888 20 C 5.599511 4.088143 1.380640 3.790692 3.897427 21 C 2.829788 5.847162 2.919169 2.402744 2.728414 22 C 1.788439 6.700118 4.227022 2.881392 3.043775 23 C 1.697070 8.443509 6.661415 4.469185 4.447395 24 C 2.572398 8.595105 6.114006 4.928459 4.954080 25 C 4.007040 9.829585 7.112208 6.391575 6.395640 26 C 4.692631 10.926360 8.466539 7.339267 7.319126 27 C 6.072996 12.107685 9.481185 8.681643 8.653732 28 C 6.785355 12.307119 9.338796 9.177788 9.159980 29 C 6.337053 11.350629 8.133626 8.445838 8.447259 30 C 5.029273 10.085946 6.932295 7.060864 7.075924 31 C 8.209193 13.620149 10.581469 10.602814 10.578249 32 H 8.344572 5.943589 5.550119 5.648371 6.159795 33 H 5.020505 6.137375 5.682083 2.797149 3.495917 34 H 4.798469 2.550488 4.549389 2.457755 1.968443 35 H 8.103578 2.609359 4.544133 6.131136 5.808630 36 H 3.771780 6.139510 2.249136 3.382858 3.684843 37 H 2.425855 9.203678 7.727871 5.242412 5.170810 38 H 4.399025 10.972271 8.850158 7.180968 7.152749 39 H 6.753658 12.971928 10.503691 9.461071 9.421545 40 H 7.171381 11.695881 8.263505 9.075829 9.083853 41 H 4.991525 9.403729 5.999011 6.637862 6.674176 42 H 4.956192 6.275015 2.408100 3.316530 4.083672 43 H 3.907136 6.756382 3.943122 2.535809 3.482251 6 7 8 9 10 6 N 0.000000 7 N 2.265130 0.000000 8 N 2.194286 1.361511 0.000000 9 N 8.041945 6.974420 6.045254 0.000000 10 N 15.590394 14.409089 13.548694 7.619352 0.000000 11 C 1.364029 1.320210 2.090923 8.055157 15.569831 12 C 1.320071 2.215063 1.352330 6.815606 14.332147 13 C 3.609078 2.447546 1.449406 4.670996 12.116605 14 C 4.402065 3.426253 2.510790 3.793207 11.402628 15 C 4.599852 3.375728 3.013001 4.684667 12.115819 16 C 4.602795 3.915379 3.621762 5.622266 12.980206 17 C 5.342987 4.560917 4.625832 6.663476 13.771359 18 C 6.056077 4.810862 5.137319 6.916424 13.754999 19 C 6.009307 4.342659 4.691331 6.187370 12.969059 20 C 5.329538 3.606380 3.673174 5.082568 12.165109 21 C 5.820053 4.650548 3.797049 2.383757 9.950440 22 C 6.776773 5.877585 4.865225 1.342961 8.919628 23 C 8.497890 8.017387 6.838703 2.306349 7.770972 24 C 8.901770 8.062950 7.019052 1.342295 6.864088 25 C 10.323191 9.372124 8.382358 2.446064 5.388652 26 C 11.298185 10.520395 9.450238 3.722920 4.827190 27 C 12.619026 11.746571 10.720647 4.869793 3.502812 28 C 13.049850 11.952670 11.042203 5.080477 2.585882 29 C 12.222270 10.960863 10.149144 4.237693 3.508349 30 C 10.855720 9.639678 8.800006 2.852278 4.831200 31 C 14.452451 13.304362 12.423803 6.479487 1.155872 32 H 2.153982 2.097962 3.131359 9.010297 16.494970 33 H 2.146383 3.241236 2.138531 6.600102 14.015626 34 H 4.401343 4.250794 3.728486 5.828361 13.211960 35 H 6.899525 5.710973 6.147118 7.837081 14.423884 36 H 6.337883 4.820557 4.218621 2.550339 9.737321 37 H 9.213245 8.913567 7.684805 3.340732 7.702050 38 H 11.126870 10.562814 9.408296 4.074863 5.623128 39 H 13.399394 12.636707 11.563102 5.828245 3.484366 40 H 12.732507 11.318463 10.611512 4.876114 3.493216 41 H 10.288806 8.919127 8.185188 2.500119 5.645709 42 H 4.211895 2.512857 2.056961 4.785676 11.996682 43 H 3.976745 3.241655 2.077277 4.527045 11.796256 11 12 13 14 15 11 C 0.000000 12 C 2.095774 0.000000 13 C 3.483619 2.534658 0.000000 14 C 4.372311 3.319406 1.560116 0.000000 15 C 4.277596 3.872616 2.591558 1.576342 0.000000 16 C 4.448852 4.083948 3.620593 2.579290 1.400412 17 C 4.982084 5.102060 4.771183 3.851657 2.403277 18 C 5.402207 5.869188 5.170608 4.392055 2.815715 19 C 5.217422 5.684131 4.484793 3.867797 2.414590 20 C 4.663766 4.768613 3.214462 2.604828 1.396954 21 C 5.727902 4.684199 2.503540 1.482285 2.454610 22 C 6.875356 5.545529 3.571605 2.581440 3.649284 23 C 8.868901 7.205825 5.652400 4.766131 5.890947 24 C 9.067504 7.627010 5.686892 4.817154 5.806770 25 C 10.431441 9.050731 7.005097 6.187554 7.084335 26 C 11.520972 9.999146 8.109286 7.321826 8.301629 27 C 12.790260 11.323605 9.347676 8.583718 9.500064 28 C 13.078018 11.785133 9.625182 8.873406 9.652272 29 C 12.135166 10.998638 8.720398 7.968760 8.632752 30 C 10.792832 9.631731 7.381270 6.594289 7.298752 31 C 14.451363 13.191489 10.997043 10.268134 11.007063 32 H 1.078981 3.136491 4.469158 5.326827 5.028014 33 H 3.152984 1.077935 2.867832 3.435503 4.267797 34 H 4.568038 3.842754 3.848857 2.806245 2.180988 35 H 6.200713 6.831741 6.242724 5.473433 3.897596 36 H 6.022372 5.301051 2.912653 2.195082 2.692981 37 H 9.692155 7.922701 6.567288 5.712684 6.850216 38 H 11.476069 9.817350 8.138917 7.365294 8.442419 39 H 13.641853 12.092111 10.215678 9.466927 10.432145 40 H 12.538122 11.549883 9.181906 8.461874 8.998503 41 H 10.114321 9.115721 6.770514 5.991159 6.561748 42 H 3.756383 3.340350 1.086074 2.188590 2.862869 43 H 4.111851 2.766295 1.091020 2.157067 3.515977 16 17 18 19 20 16 C 0.000000 17 C 1.385960 0.000000 18 C 2.435881 1.395027 0.000000 19 C 2.774457 2.371764 1.379527 0.000000 20 C 2.394434 2.726805 2.387026 1.362764 0.000000 21 C 3.573734 4.709310 5.024160 4.295967 3.026163 22 C 4.530404 5.700005 6.130273 5.510751 4.320527 23 C 6.486035 7.671530 8.275694 7.819247 6.699932 24 C 6.598218 7.680989 8.055187 7.429207 6.341945 25 C 7.908914 8.903723 9.156839 8.469365 7.456231 26 C 9.044838 10.079390 10.423920 9.799272 8.773738 27 C 10.273403 11.246278 11.500448 10.832471 9.860989 28 C 10.506426 11.376000 11.461417 10.706160 9.817070 29 C 9.551896 10.354110 10.326732 9.507386 8.663479 30 C 8.220956 9.078881 9.119695 8.318978 7.409705 31 C 11.868038 12.690785 12.715068 11.940361 11.101593 32 H 5.103146 5.386716 5.665920 5.553089 5.225191 33 H 4.416223 5.571787 6.481036 6.343577 5.346794 34 H 1.081079 2.122920 3.395296 3.853873 3.395948 35 H 3.402630 2.146159 1.086332 2.173527 3.386276 36 H 3.970773 4.890447 4.898024 3.937903 2.722574 37 H 7.339488 8.528319 9.209683 8.825194 7.724249 38 H 9.095558 10.200238 10.680580 10.139113 9.070019 39 H 11.158733 12.158160 12.471773 11.842343 10.857411 40 H 9.958658 10.661667 10.495132 9.617096 8.864932 41 H 7.548231 8.334262 8.262416 7.395054 6.529133 42 H 4.090849 5.057144 5.163528 4.237092 2.986650 43 H 4.480377 5.722509 6.204964 5.526391 4.219013 21 22 23 24 25 21 C 0.000000 22 C 1.383043 0.000000 23 C 3.810012 2.441203 0.000000 24 C 3.541892 2.236993 1.402628 0.000000 25 C 4.822039 3.621378 2.556532 1.475570 0.000000 26 C 6.038458 4.745984 3.024370 2.511980 1.403282 27 C 7.240309 6.006484 4.409344 3.784149 2.426076 28 C 7.442754 6.357655 5.225465 4.278214 2.802774 29 C 6.499303 5.573340 4.974723 3.767505 2.425000 30 C 5.131754 4.187969 3.799732 2.488377 1.403428 31 C 8.823405 7.772190 6.629674 5.708217 4.232788 32 H 6.658753 7.858676 9.908902 10.065048 11.410550 33 H 4.693348 5.307288 6.654419 7.246498 8.689510 34 H 3.898894 4.635687 6.299537 6.640229 8.016114 35 H 6.054213 7.119275 9.211008 8.959555 10.000354 36 H 1.082995 2.082186 4.466266 3.870464 4.929002 37 H 4.854704 3.501621 1.078937 2.234950 2.940743 38 H 6.216577 4.856985 2.719859 2.746567 2.166145 39 H 8.170708 6.891284 5.060690 4.656827 3.407083 40 H 6.981017 6.213971 5.917621 4.633535 3.406234 41 H 4.511790 3.806329 4.077917 2.682118 2.150120 42 H 2.717203 3.905515 6.131116 5.925390 7.117216 43 H 2.756548 3.464003 5.218697 5.369170 6.680978 26 27 28 29 30 26 C 0.000000 27 C 1.387061 0.000000 28 C 2.413534 1.402360 0.000000 29 C 2.790623 2.427735 1.402954 0.000000 30 C 2.417285 2.792116 2.414442 1.386540 0.000000 31 C 3.720539 2.452930 1.430015 2.455228 3.722217 32 H 12.531493 13.785249 14.025732 13.039780 11.710610 33 H 9.523902 10.875549 11.452264 10.775537 9.410565 34 H 9.039157 10.322571 10.694304 9.851469 8.500684 35 H 11.266958 12.298158 12.203197 11.048452 9.895209 36 H 6.253823 7.329957 7.328458 6.239181 4.937753 37 H 2.891244 4.222402 5.269847 5.302761 4.314409 38 H 1.082405 2.127970 3.385910 3.872865 3.406279 39 H 2.146814 1.082331 2.156797 3.408219 3.874435 40 H 3.873093 3.407991 2.157020 1.082479 2.146171 41 H 3.395923 3.873730 3.396347 2.143170 1.081635 42 H 8.303645 9.456431 9.586107 8.583011 7.298515 43 H 7.670764 8.923132 9.302476 8.510132 7.188692 31 32 33 34 35 31 C 0.000000 32 H 15.385864 0.000000 33 H 12.868594 4.164773 0.000000 34 H 12.082722 5.292495 3.960107 0.000000 35 H 13.414171 6.323705 7.466412 4.262905 0.000000 36 H 8.647143 6.861815 5.475521 4.531044 5.874782 37 H 6.601195 10.746641 7.266958 7.045696 10.128539 38 H 4.578994 12.515569 9.239102 8.962711 11.554560 39 H 2.673957 14.655667 11.578132 11.140835 13.273171 40 H 2.676800 13.393815 11.412682 10.357635 11.156634 41 H 4.595671 10.986601 9.005636 7.941008 9.020802 42 H 10.908522 4.598990 3.839835 4.551437 6.197681 43 H 10.675758 5.138107 2.763287 4.531694 7.284899 36 37 38 39 40 36 H 0.000000 37 H 5.542626 0.000000 38 H 6.603278 2.229381 0.000000 39 H 8.325914 4.664350 2.449135 0.000000 40 H 6.565784 6.324171 4.955303 4.301780 0.000000 41 H 4.141764 4.800461 4.301080 4.956053 2.472894 42 H 2.704529 7.108185 8.460864 10.375843 8.931514 43 H 3.306387 6.056575 7.616066 9.730402 9.053019 41 42 43 41 H 0.000000 42 H 6.585969 0.000000 43 H 6.704396 1.776787 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): 0.3075124 0.0579098 0.0546747 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 2787.0396698935 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.64D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.041989 -0.011610 0.007266 Rot= 0.999999 0.000032 0.000008 -0.001562 Ang= 0.18 deg. B after Tr= 0.032644 -0.011786 0.006432 Rot= 1.000000 0.000264 0.000037 -0.000792 Ang= 0.10 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 4.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1792 1285. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2953 854. Error on total polarization charges = 0.01410 SCF Done: E(RB3LYP) = -1755.11544772 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001197663 -0.000084769 -0.000462924 2 9 0.000071538 0.000081169 -0.000009647 3 9 0.000583933 0.000015829 0.000597664 4 8 0.000040313 0.000069362 0.000223804 5 1 -0.000085687 -0.000055864 -0.000048059 6 7 -0.000457957 0.001193120 0.000416412 7 7 -0.000127513 -0.001303955 -0.000544360 8 7 -0.000367122 -0.000090508 0.001251750 9 7 -0.000375978 -0.000104683 0.000400866 10 7 0.000051983 0.000045127 -0.000164343 11 6 0.000765564 0.000823202 -0.001894158 12 6 0.000083815 -0.000303972 0.000789698 13 6 -0.000145076 -0.000244871 -0.000098740 14 6 -0.000028602 -0.000000898 -0.000458586 15 6 0.000307959 0.000123137 0.000599478 16 6 -0.000096102 -0.000128385 0.000057352 17 6 -0.000083315 0.000201953 0.000178964 18 6 0.000013577 -0.000338160 0.000034676 19 6 0.000056260 0.000187286 0.000134122 20 6 -0.000466668 -0.000699012 -0.001051273 21 6 0.000054912 0.000089352 0.000401507 22 6 0.000813413 -0.000032206 -0.000003347 23 6 0.001307174 -0.000109868 0.000243982 24 6 -0.000788271 0.000470599 -0.000530939 25 6 -0.000013579 -0.000148163 -0.000037494 26 6 -0.000022158 0.000240264 0.000001908 27 6 0.000017850 0.000073064 -0.000230815 28 6 0.000001306 0.000184978 0.000042687 29 6 0.000068854 -0.000247765 -0.000065492 30 6 -0.000008095 0.000060225 0.000099448 31 6 -0.000084315 -0.000138639 0.000245681 32 1 0.000071539 0.000104077 -0.000251765 33 1 -0.000061803 -0.000060195 0.000106875 34 1 0.000069564 -0.000076208 -0.000136091 35 1 -0.000017017 0.000092392 -0.000061020 36 1 0.000006844 0.000098186 -0.000060190 37 1 0.000048290 -0.000047331 0.000109702 38 1 0.000051364 -0.000162583 -0.000022687 39 1 -0.000010624 -0.000062505 0.000086366 40 1 -0.000020149 0.000103426 0.000032058 41 1 0.000017590 0.000012293 -0.000066216 42 1 -0.000026773 0.000158584 -0.000009390 43 1 -0.000019178 0.000012914 0.000152535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894158 RMS 0.000404555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629707 RMS 0.000283518 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.59D-04 DEPred=-4.68D-04 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.2613D-01 6.0431D-01 Trust test= 7.67D-01 RLast= 2.01D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00823 0.00961 0.01074 0.01089 Eigenvalues --- 0.01362 0.01458 0.01504 0.01611 0.01669 Eigenvalues --- 0.01690 0.01742 0.01755 0.01775 0.01969 Eigenvalues --- 0.02019 0.02052 0.02056 0.02115 0.02121 Eigenvalues --- 0.02156 0.02157 0.02159 0.02179 0.02188 Eigenvalues --- 0.02191 0.02197 0.02215 0.02226 0.02271 Eigenvalues --- 0.02283 0.02369 0.02445 0.02472 0.02480 Eigenvalues --- 0.02584 0.03179 0.04354 0.05427 0.06071 Eigenvalues --- 0.06929 0.07523 0.09509 0.12868 0.14097 Eigenvalues --- 0.15978 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16025 Eigenvalues --- 0.16286 0.17227 0.20334 0.22000 0.22058 Eigenvalues --- 0.22173 0.22968 0.23482 0.23642 0.23682 Eigenvalues --- 0.23787 0.24024 0.24906 0.24964 0.24977 Eigenvalues --- 0.24983 0.24996 0.24997 0.25000 0.25001 Eigenvalues --- 0.25479 0.26437 0.26744 0.27225 0.31800 Eigenvalues --- 0.33658 0.34479 0.34585 0.35102 0.35158 Eigenvalues --- 0.35280 0.35506 0.35536 0.35548 0.35683 Eigenvalues --- 0.35717 0.35830 0.36029 0.36090 0.36134 Eigenvalues --- 0.38560 0.40819 0.41028 0.41447 0.42174 Eigenvalues --- 0.42707 0.42883 0.43924 0.45123 0.45159 Eigenvalues --- 0.45396 0.46166 0.46418 0.46617 0.47436 Eigenvalues --- 0.47917 0.48312 0.49904 0.50857 0.51983 Eigenvalues --- 0.52734 0.53377 0.53984 0.54251 0.55017 Eigenvalues --- 0.59204 0.62840 1.30725 RFO step: Lambda=-9.00679890D-05 EMin= 2.34878062D-03 Quartic linear search produced a step of -0.16434. Iteration 1 RMS(Cart)= 0.01445557 RMS(Int)= 0.00005372 Iteration 2 RMS(Cart)= 0.00011515 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37966 0.00004 0.00069 -0.00140 -0.00071 3.37895 R2 3.20700 0.00001 0.00108 -0.00201 -0.00093 3.20607 R3 2.57268 -0.00008 -0.00091 0.00180 0.00089 2.57357 R4 2.60903 0.00073 -0.00136 0.00398 0.00262 2.61165 R5 1.82380 0.00010 0.00007 0.00006 0.00013 1.82393 R6 2.68639 -0.00002 0.00069 -0.00169 -0.00099 2.68540 R7 2.57764 -0.00016 0.00004 -0.00035 -0.00032 2.57733 R8 2.49457 0.00094 0.00001 0.00061 0.00061 2.49519 R9 2.57288 0.00099 0.00054 -0.00026 0.00028 2.57317 R10 2.49483 0.00003 -0.00012 0.00030 0.00019 2.49502 R11 2.55553 -0.00041 0.00010 -0.00047 -0.00038 2.55516 R12 2.73898 -0.00000 -0.00032 0.00057 0.00024 2.73922 R13 2.53783 0.00012 -0.00052 0.00136 0.00084 2.53867 R14 2.53657 -0.00048 0.00046 -0.00155 -0.00109 2.53548 R15 2.18428 -0.00015 -0.00002 -0.00006 -0.00008 2.18420 R16 2.03898 0.00028 0.00013 0.00025 0.00038 2.03936 R17 2.03700 0.00011 0.00008 0.00012 0.00020 2.03720 R18 2.94819 -0.00022 -0.00027 -0.00004 -0.00032 2.94788 R19 2.05238 0.00014 0.00017 -0.00017 -0.00000 2.05238 R20 2.06173 0.00008 0.00009 0.00003 0.00012 2.06185 R21 2.97886 -0.00075 -0.00007 -0.00184 -0.00191 2.97695 R22 2.80111 0.00012 -0.00007 0.00044 0.00037 2.80148 R23 2.64640 0.00004 -0.00019 0.00069 0.00050 2.64689 R24 2.63986 -0.00064 0.00008 -0.00124 -0.00116 2.63870 R25 2.61908 0.00006 0.00016 -0.00022 -0.00006 2.61902 R26 2.04294 0.00008 0.00009 0.00004 0.00014 2.04308 R27 2.63622 -0.00009 0.00055 -0.00156 -0.00101 2.63521 R28 2.60693 0.00003 -0.00109 0.00238 0.00129 2.60821 R29 2.05287 0.00009 0.00000 0.00028 0.00028 2.05315 R30 2.57525 -0.00015 -0.00050 0.00091 0.00041 2.57566 R31 2.61357 -0.00026 0.00022 -0.00072 -0.00050 2.61307 R32 2.04656 0.00009 -0.00004 0.00027 0.00023 2.04680 R33 2.65058 0.00018 -0.00076 0.00189 0.00113 2.65171 R34 2.03890 0.00009 0.00003 0.00019 0.00022 2.03912 R35 2.78842 -0.00009 -0.00003 -0.00008 -0.00012 2.78831 R36 2.65182 -0.00012 -0.00004 -0.00011 -0.00015 2.65167 R37 2.65209 0.00003 0.00012 -0.00034 -0.00022 2.65187 R38 2.62117 -0.00005 -0.00014 0.00033 0.00019 2.62136 R39 2.04545 0.00017 0.00013 0.00018 0.00031 2.04576 R40 2.65008 0.00001 0.00010 -0.00030 -0.00020 2.64988 R41 2.04531 0.00011 0.00008 0.00018 0.00025 2.04556 R42 2.65120 -0.00003 0.00000 -0.00010 -0.00009 2.65111 R43 2.70234 0.00005 -0.00010 0.00041 0.00031 2.70265 R44 2.62018 -0.00001 -0.00009 0.00032 0.00022 2.62041 R45 2.04559 0.00011 0.00009 0.00013 0.00022 2.04581 R46 2.04399 0.00006 0.00001 0.00023 0.00024 2.04423 A1 1.55118 -0.00016 -0.00043 0.00085 0.00033 1.55151 A2 1.91679 0.00007 -0.00039 0.00153 0.00114 1.91792 A3 1.79171 0.00128 0.00109 0.00034 0.00143 1.79313 A4 1.78817 0.00142 0.00108 0.00067 0.00175 1.78991 A5 1.90963 -0.00070 -0.00059 -0.00023 -0.00082 1.90881 A6 2.11281 0.00036 0.00006 0.00052 0.00058 2.11339 A7 2.26066 0.00034 0.00052 -0.00028 0.00024 2.26090 A8 1.96925 -0.00010 -0.00020 0.00040 0.00016 1.96941 A9 2.00872 -0.00163 -0.00129 -0.00072 -0.00201 2.00671 A10 2.15151 0.00080 0.00062 0.00036 0.00098 2.15248 A11 2.12293 0.00083 0.00067 0.00038 0.00105 2.12398 A12 1.92654 -0.00038 -0.00029 -0.00004 -0.00034 1.92620 A13 2.21205 0.00026 0.00035 -0.00037 -0.00002 2.21203 A14 2.14459 0.00012 -0.00006 0.00042 0.00036 2.14495 A15 1.97276 0.00005 0.00039 -0.00067 -0.00028 1.97249 A16 1.87757 -0.00011 -0.00022 -0.00105 -0.00127 1.87630 A17 1.90051 0.00017 0.00058 0.00077 0.00135 1.90186 A18 1.92532 -0.00011 -0.00034 -0.00068 -0.00102 1.92430 A19 1.87776 -0.00001 0.00004 0.00061 0.00066 1.87842 A20 1.90935 0.00002 -0.00047 0.00110 0.00063 1.90998 A21 1.82742 0.00027 0.00019 0.00121 0.00141 1.82882 A22 1.94981 0.00015 -0.00014 0.00122 0.00107 1.95089 A23 1.94874 -0.00012 -0.00043 0.00096 0.00053 1.94926 A24 1.94488 -0.00040 -0.00099 0.00040 -0.00059 1.94429 A25 1.93248 0.00005 0.00038 -0.00077 -0.00039 1.93209 A26 1.86231 0.00005 0.00095 -0.00291 -0.00196 1.86035 A27 2.09419 0.00060 0.00003 0.00168 0.00170 2.09589 A28 2.13331 -0.00070 -0.00063 -0.00059 -0.00122 2.13208 A29 2.05481 0.00010 0.00055 -0.00112 -0.00057 2.05424 A30 2.08041 -0.00029 0.00038 -0.00150 -0.00112 2.07929 A31 2.13800 0.00020 -0.00037 0.00167 0.00129 2.13929 A32 2.06339 0.00009 -0.00004 -0.00018 -0.00023 2.06316 A33 2.06050 0.00001 0.00027 -0.00046 -0.00019 2.06031 A34 2.08675 -0.00011 0.00022 -0.00092 -0.00070 2.08605 A35 2.13461 0.00011 -0.00046 0.00134 0.00089 2.13550 A36 2.05042 0.00004 -0.00109 0.00248 0.00139 2.05181 A37 2.08085 0.00003 0.00066 -0.00124 -0.00058 2.08027 A38 2.15018 -0.00007 0.00044 -0.00122 -0.00077 2.14940 A39 2.11221 -0.00031 0.00255 -0.00619 -0.00364 2.10857 A40 2.06036 -0.00069 0.00084 -0.00356 -0.00272 2.05765 A41 2.09105 0.00035 0.00116 -0.00136 -0.00020 2.09085 A42 2.13054 0.00034 -0.00201 0.00502 0.00301 2.13355 A43 2.24321 -0.00019 -0.00032 0.00012 -0.00020 2.24301 A44 2.03880 0.00002 0.00053 -0.00127 -0.00074 2.03806 A45 2.00117 0.00017 -0.00021 0.00114 0.00093 2.00210 A46 1.95734 0.00014 0.00030 -0.00051 -0.00026 1.95708 A47 2.19627 -0.00013 -0.00022 0.00031 0.00009 2.19637 A48 2.12849 -0.00000 -0.00006 0.00050 0.00045 2.12894 A49 1.95170 0.00003 0.00003 0.00005 -0.00000 1.95169 A50 2.09742 0.00004 -0.00013 0.00045 0.00031 2.09774 A51 2.23407 -0.00006 0.00007 -0.00051 -0.00046 2.23361 A52 1.99508 0.00011 0.00031 -0.00043 -0.00015 1.99493 A53 2.10126 -0.00003 -0.00038 0.00068 0.00032 2.10158 A54 2.18667 -0.00008 0.00008 -0.00015 -0.00006 2.18661 A55 2.12050 -0.00002 -0.00005 0.00045 0.00040 2.12089 A56 2.08723 0.00004 0.00018 -0.00048 -0.00031 2.08693 A57 2.07546 -0.00002 -0.00013 0.00003 -0.00009 2.07536 A58 2.10817 0.00001 0.00007 -0.00003 0.00004 2.10822 A59 2.10678 -0.00001 -0.00008 0.00006 -0.00002 2.10676 A60 2.06819 0.00000 0.00001 -0.00003 -0.00002 2.06817 A61 2.09126 0.00007 0.00011 0.00006 0.00017 2.09143 A62 2.09908 -0.00002 -0.00008 0.00021 0.00013 2.09921 A63 2.09284 -0.00004 -0.00003 -0.00027 -0.00029 2.09254 A64 2.09192 -0.00010 -0.00020 -0.00011 -0.00030 2.09162 A65 2.09437 0.00001 0.00007 -0.00000 0.00006 2.09443 A66 2.09689 0.00009 0.00013 0.00011 0.00024 2.09714 A67 2.09247 0.00005 0.00012 0.00010 0.00021 2.09268 A68 2.09213 -0.00004 -0.00004 -0.00027 -0.00031 2.09182 A69 2.09859 -0.00001 -0.00008 0.00017 0.00009 2.09868 A70 2.10708 -0.00001 0.00003 -0.00006 -0.00003 2.10706 A71 2.08131 -0.00003 -0.00009 -0.00010 -0.00020 2.08111 A72 2.09479 0.00004 0.00006 0.00016 0.00023 2.09501 A73 3.13807 0.00022 0.00061 0.00688 0.00749 3.14556 A74 3.14092 0.00003 0.00013 0.00101 0.00114 3.14205 D1 0.00760 -0.00066 -0.00378 -0.01807 -0.02186 -0.01426 D2 3.09961 -0.00039 -0.00335 -0.01138 -0.01474 3.08487 D3 -0.01653 0.00071 0.00401 0.01912 0.02314 0.00660 D4 3.12459 0.00020 0.00112 0.00579 0.00691 3.13150 D5 -2.84179 0.00015 0.00074 0.00044 0.00118 -2.84062 D6 -0.73446 -0.00008 -0.00042 0.00233 0.00192 -0.73254 D7 1.34955 -0.00001 0.00039 0.00012 0.00051 1.35006 D8 0.00535 -0.00017 -0.00058 -0.00292 -0.00350 0.00185 D9 3.13809 -0.00002 -0.00021 0.00012 -0.00009 3.13800 D10 -0.00483 0.00011 0.00035 0.00184 0.00220 -0.00263 D11 3.13872 0.00002 0.00009 0.00000 0.00009 3.13881 D12 0.00027 -0.00007 -0.00029 -0.00136 -0.00165 -0.00137 D13 -3.12885 -0.00006 0.00024 -0.00187 -0.00163 -3.13049 D14 -0.00354 0.00015 0.00054 0.00269 0.00323 -0.00031 D15 -3.13644 0.00000 0.00018 -0.00030 -0.00012 -3.13656 D16 0.00307 -0.00003 -0.00005 -0.00036 -0.00041 0.00266 D17 -3.14039 0.00005 0.00020 0.00140 0.00160 -3.13879 D18 3.13081 -0.00004 -0.00064 0.00022 -0.00042 3.13039 D19 -0.01265 0.00004 -0.00039 0.00197 0.00159 -0.01106 D20 1.77771 -0.00016 -0.00028 -0.00427 -0.00455 1.77316 D21 -0.35210 0.00002 0.00005 -0.00226 -0.00221 -0.35431 D22 -2.41972 -0.00003 0.00042 -0.00340 -0.00298 -2.42269 D23 -1.34864 -0.00014 0.00037 -0.00490 -0.00453 -1.35317 D24 2.80473 0.00004 0.00070 -0.00289 -0.00218 2.80255 D25 0.73712 -0.00001 0.00107 -0.00402 -0.00296 0.73417 D26 0.00394 0.00043 0.00248 0.01192 0.01439 0.01833 D27 -3.09028 0.00017 0.00207 0.00553 0.00760 -3.08268 D28 -0.01706 0.00012 0.00062 0.00289 0.00351 -0.01355 D29 -3.13966 -0.00009 -0.00081 -0.00309 -0.00390 3.13963 D30 1.12475 0.00023 0.00285 0.01186 0.01471 1.13946 D31 -0.98585 0.00010 0.00344 0.00943 0.01287 -0.97298 D32 -3.05575 0.00027 0.00265 0.01332 0.01596 -3.03978 D33 -3.05564 0.00005 0.00259 0.00959 0.01218 -3.04346 D34 1.11695 -0.00008 0.00318 0.00716 0.01034 1.12729 D35 -0.95295 0.00009 0.00239 0.01104 0.01343 -0.93952 D36 -0.97406 -0.00001 0.00186 0.01090 0.01275 -0.96131 D37 -3.08467 -0.00013 0.00245 0.00847 0.01091 -3.07375 D38 1.12863 0.00003 0.00165 0.01235 0.01401 1.14263 D39 -0.04969 -0.00001 0.01156 -0.00624 0.00532 -0.04437 D40 3.13806 0.00007 0.01285 -0.00522 0.00763 -3.13750 D41 1.98770 0.00017 0.01107 -0.00368 0.00739 1.99509 D42 -1.10773 0.00025 0.01236 -0.00266 0.00970 -1.09803 D43 -2.18405 0.00003 0.01156 -0.00624 0.00531 -2.17874 D44 1.00370 0.00010 0.01285 -0.00522 0.00762 1.01133 D45 0.11204 -0.00004 0.00217 -0.00950 -0.00734 0.10470 D46 -3.02511 0.00000 0.00160 -0.00623 -0.00463 -3.02974 D47 -1.91679 -0.00033 0.00196 -0.01112 -0.00916 -1.92595 D48 1.22925 -0.00029 0.00139 -0.00784 -0.00645 1.22280 D49 2.24707 0.00010 0.00235 -0.00934 -0.00699 2.24008 D50 -0.89008 0.00014 0.00178 -0.00606 -0.00428 -0.89436 D51 -3.11528 0.00001 -0.00007 0.00113 0.00107 -3.11421 D52 -0.03126 -0.00003 -0.00080 0.00075 -0.00005 -0.03131 D53 -0.01780 -0.00008 -0.00133 0.00016 -0.00116 -0.01896 D54 3.06622 -0.00013 -0.00207 -0.00022 -0.00228 3.06394 D55 0.06914 -0.00005 0.00036 -0.00352 -0.00316 0.06598 D56 -3.12579 0.00003 0.00022 -0.00128 -0.00106 -3.12685 D57 -3.02729 0.00001 0.00163 -0.00259 -0.00096 -3.02825 D58 0.06097 0.00009 0.00150 -0.00036 0.00114 0.06211 D59 -3.13916 -0.00003 -0.00057 0.00117 0.00061 -3.13855 D60 -0.05322 0.00004 0.00037 0.00033 0.00070 -0.05252 D61 0.05754 0.00001 0.00015 0.00147 0.00163 0.05917 D62 -3.13971 0.00008 0.00109 0.00063 0.00172 -3.13799 D63 -3.11727 0.00009 0.00130 -0.00113 0.00017 -3.11710 D64 0.08566 0.00003 0.00106 -0.00155 -0.00050 0.08516 D65 0.08079 0.00001 0.00035 -0.00029 0.00006 0.08085 D66 -2.99947 -0.00004 0.00011 -0.00071 -0.00060 -3.00007 D67 -0.03715 -0.00002 -0.00019 0.00004 -0.00015 -0.03731 D68 3.04047 0.00005 0.00007 0.00048 0.00055 3.04102 D69 3.05408 0.00002 -0.00090 0.00250 0.00161 3.05569 D70 -0.03326 -0.00004 -0.00075 0.00029 -0.00046 -0.03372 D71 0.05937 -0.00020 -0.00167 -0.00070 -0.00237 0.05700 D72 -3.13635 0.00010 -0.00119 0.00658 0.00538 -3.13097 D73 -3.08659 -0.00024 -0.00111 -0.00392 -0.00504 -3.09162 D74 0.00087 0.00006 -0.00064 0.00336 0.00272 0.00359 D75 0.02296 -0.00063 -0.00360 -0.01711 -0.02071 0.00225 D76 -3.13871 -0.00041 -0.00209 -0.01078 -0.01287 3.13160 D77 -3.11812 -0.00008 -0.00043 -0.00249 -0.00291 -3.12103 D78 0.00340 0.00014 0.00108 0.00384 0.00492 0.00832 D79 -3.01442 0.00012 0.00133 0.00183 0.00315 -3.01127 D80 0.12578 0.00010 0.00138 0.00113 0.00251 0.12829 D81 0.14838 -0.00012 -0.00027 -0.00485 -0.00512 0.14326 D82 -2.99460 -0.00014 -0.00022 -0.00554 -0.00576 -3.00036 D83 -3.14027 0.00000 0.00019 -0.00034 -0.00015 -3.14042 D84 0.01109 0.00000 0.00029 -0.00046 -0.00017 0.01092 D85 0.00270 0.00002 0.00014 0.00035 0.00049 0.00319 D86 -3.12912 0.00002 0.00024 0.00023 0.00047 -3.12865 D87 3.13913 0.00001 -0.00011 0.00038 0.00027 3.13940 D88 -0.00027 0.00001 -0.00020 0.00055 0.00035 0.00009 D89 -0.00381 -0.00001 -0.00006 -0.00030 -0.00036 -0.00417 D90 3.13997 -0.00001 -0.00015 -0.00012 -0.00027 3.13970 D91 -0.00011 -0.00001 -0.00010 -0.00018 -0.00028 -0.00039 D92 -3.13870 -0.00001 -0.00004 -0.00010 -0.00015 -3.13884 D93 3.13192 -0.00001 -0.00020 -0.00006 -0.00026 3.13166 D94 -0.00667 -0.00001 -0.00015 0.00002 -0.00013 -0.00679 D95 -0.00142 0.00000 -0.00002 -0.00004 -0.00006 -0.00149 D96 3.14151 -0.00000 -0.00006 0.00003 -0.00002 3.14148 D97 3.13717 -0.00001 -0.00008 -0.00012 -0.00020 3.13698 D98 -0.00308 -0.00001 -0.00011 -0.00004 -0.00015 -0.00324 D99 0.00033 0.00001 0.00010 0.00009 0.00019 0.00052 D100 -3.14144 0.00000 0.00004 0.00005 0.00009 -3.14135 D101 3.14058 0.00001 0.00014 0.00002 0.00015 3.14073 D102 -0.00119 0.00000 0.00007 -0.00002 0.00005 -0.00114 D103 0.00232 -0.00000 -0.00006 0.00008 0.00002 0.00234 D104 -3.14148 -0.00000 0.00003 -0.00010 -0.00007 -3.14155 D105 -3.13909 0.00000 0.00000 0.00012 0.00012 -3.13897 D106 0.00029 0.00000 0.00009 -0.00006 0.00004 0.00033 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.079772 0.001800 NO RMS Displacement 0.014429 0.001200 NO Predicted change in Energy=-5.866813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.098502 5.328177 7.716764 2 9 0 -0.373168 7.459549 1.409821 3 9 0 2.935188 10.186596 4.797050 4 8 0 2.672850 5.918072 5.016323 5 1 0 1.731438 5.732023 4.912859 6 7 0 5.278816 6.054754 1.650140 7 7 0 4.968546 8.119391 2.524785 8 7 0 4.771023 7.163476 3.474169 9 7 0 1.863806 7.712448 8.752162 10 7 0 -0.026558 9.166044 15.987356 11 6 0 5.268683 7.404688 1.455985 12 6 0 4.960157 5.941771 2.926515 13 6 0 4.400106 7.519874 4.829362 14 6 0 2.880193 7.320216 5.118225 15 6 0 1.990399 8.118687 4.092366 16 6 0 1.169645 7.430113 3.190079 17 6 0 0.419901 8.151235 2.274293 18 6 0 0.403911 9.545514 2.255881 19 6 0 1.245231 10.205374 3.128657 20 6 0 2.026619 9.511753 4.003897 21 6 0 2.531757 7.828920 6.466394 22 6 0 2.166039 7.110453 7.589840 23 6 0 1.685100 5.493256 9.353902 24 6 0 1.604986 6.840386 9.738432 25 6 0 1.256070 7.321965 11.088788 26 6 0 1.132405 6.439803 12.172980 27 6 0 0.802321 6.908834 13.436020 28 6 0 0.589102 8.280114 13.637142 29 6 0 0.712411 9.171040 12.560485 30 6 0 1.043894 8.692679 11.301869 31 6 0 0.248485 8.767682 14.937784 32 1 0 5.492033 7.869042 0.507763 33 1 0 4.855916 5.026553 3.486585 34 1 0 1.135198 6.350595 3.141679 35 1 0 -0.300225 10.058850 1.606945 36 1 0 2.556419 8.902981 6.603982 37 1 0 1.504135 4.618200 9.958787 38 1 0 1.301427 5.378308 12.044066 39 1 0 0.711609 6.221162 14.267048 40 1 0 0.548057 10.229787 12.715594 41 1 0 1.139586 9.377739 10.470157 42 1 0 4.678537 8.558520 4.981825 43 1 0 4.954448 6.889375 5.526241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.101368 0.000000 3 F 5.729660 5.464002 0.000000 4 O 2.823160 4.966007 4.282195 0.000000 5 H 2.856521 4.436777 4.615804 0.965181 0.000000 6 N 6.888124 5.828904 5.698048 4.259218 4.830464 7 N 6.556270 5.496585 3.683893 4.040271 4.677745 8 N 5.339504 5.550846 3.776183 2.886452 3.654855 9 N 2.609957 7.679712 4.786666 4.222657 4.322019 10 N 9.362039 14.681171 11.620516 11.755836 11.727213 11 C 7.318422 5.642307 4.934261 4.650203 5.221101 12 C 5.613560 5.748771 5.061416 3.098327 3.796601 13 C 4.293950 5.872057 3.042767 2.363079 3.213281 14 C 3.366254 4.935183 2.884841 1.421050 1.970830 15 C 4.575466 3.635513 2.380221 2.482366 2.537013 16 C 5.076593 2.355941 3.646600 2.807323 2.483364 17 C 6.356717 1.361873 4.102885 4.193033 3.812446 18 C 7.104845 2.381369 3.643609 5.091803 4.833692 19 C 6.750248 3.621211 2.374835 4.897177 4.840521 20 C 5.594002 4.086532 1.382028 3.789085 3.898680 21 C 2.829285 5.843282 2.916864 2.402905 2.729645 22 C 1.788066 6.690446 4.225389 2.881253 3.042232 23 C 1.696577 8.438673 6.659959 4.468860 4.447698 24 C 2.572445 8.582669 6.114230 4.928418 4.952839 25 C 4.006922 9.816096 7.114177 6.391636 6.394997 26 C 4.693283 10.915686 8.467161 7.339135 7.319094 27 C 6.073586 12.096054 9.482861 8.681692 8.654040 28 C 6.785506 12.292545 9.342698 9.178222 9.160285 29 C 6.336440 11.333357 8.138981 8.446271 8.446978 30 C 5.028424 10.068827 6.936963 7.061164 7.075143 31 C 8.209499 13.605273 10.586131 10.603453 10.578918 32 H 8.363118 5.948275 5.505133 5.664026 6.173637 33 H 5.058531 6.129905 5.659731 2.810816 3.506325 34 H 4.785886 2.550349 4.549189 2.462872 1.968556 35 H 8.090924 2.607785 4.545436 6.132624 5.811898 36 H 3.771895 6.135575 2.248586 3.382883 3.687203 37 H 2.425697 9.202301 7.726478 5.242472 5.172394 38 H 4.400385 10.964625 8.849183 7.180621 7.152911 39 H 6.754785 12.962200 10.504753 9.461197 9.422323 40 H 7.170631 11.676616 8.270647 9.076585 9.083663 41 H 4.989955 9.383899 6.005213 6.638110 6.672713 42 H 4.956973 6.283842 2.392496 3.316012 4.084022 43 H 3.923284 6.756738 3.934564 2.531628 3.479008 6 7 8 9 10 6 N 0.000000 7 N 2.263625 0.000000 8 N 2.194129 1.361660 0.000000 9 N 8.052886 6.970311 6.050661 0.000000 10 N 15.600733 14.397477 13.550163 7.618034 0.000000 11 C 1.363862 1.320309 2.092586 8.057426 15.566075 12 C 1.320395 2.214382 1.352131 6.830874 14.347432 13 C 3.609178 2.448187 1.449534 4.675282 12.116354 14 C 4.402545 3.424300 2.510523 3.793730 11.401503 15 C 4.586717 3.365512 3.004407 4.679183 12.110155 16 C 4.598729 3.917827 3.622392 5.612338 12.969759 17 C 5.328588 4.555648 4.620350 6.651329 13.757807 18 C 6.026361 4.789783 5.121523 6.906018 13.743460 19 C 5.973564 4.310344 4.669447 6.182323 12.963170 20 C 5.297906 3.575106 3.650585 5.080357 12.162990 21 C 5.821538 4.643123 3.796122 2.384211 9.948949 22 C 6.788514 5.875949 4.871088 1.343405 8.919148 23 C 8.519274 8.019629 6.847176 2.306261 7.773149 24 C 8.918224 8.061395 7.026320 1.341718 6.864377 25 C 10.338104 9.368058 8.388232 2.445739 5.389038 26 C 11.316852 10.517825 9.456878 3.722441 4.829602 27 C 12.636275 11.742143 10.726319 4.869402 3.505903 28 C 13.062690 11.945285 11.046328 5.080368 2.586003 29 C 12.231064 10.951526 10.152034 4.237514 3.505645 30 C 10.865040 9.631654 8.803570 2.852037 4.829464 31 C 14.464636 13.295932 12.427442 6.479560 1.155829 32 H 2.154560 2.098831 3.133248 9.008810 16.484988 33 H 2.146758 3.240894 2.138645 6.625184 14.044330 34 H 4.413817 4.266586 3.740394 5.819195 13.201812 35 H 6.867339 5.688926 6.130845 7.825775 14.410698 36 H 6.329645 4.803355 4.210235 2.551814 9.735947 37 H 9.238264 8.917672 7.694236 3.340610 7.705163 38 H 11.149481 10.563050 9.416372 4.074446 5.626723 39 H 13.419145 12.633509 11.569488 5.827990 3.489510 40 H 12.737946 11.306948 10.613183 4.876165 3.488001 41 H 10.294084 8.909171 8.187439 2.499840 5.643065 42 H 4.210619 2.512765 2.056144 4.780584 11.984519 43 H 3.978187 3.243744 2.078407 4.542696 11.807987 11 12 13 14 15 11 C 0.000000 12 C 2.097087 0.000000 13 C 3.485307 2.534737 0.000000 14 C 4.373102 3.321137 1.559949 0.000000 15 C 4.267018 3.862335 2.590064 1.575334 0.000000 16 C 4.450825 4.080760 3.623698 2.579884 1.400676 17 C 4.973696 5.091272 4.771690 3.851179 2.402688 18 C 5.374847 5.847742 5.166778 4.390551 2.815219 19 C 5.179754 5.658608 4.478565 3.867250 2.416252 20 C 4.630612 4.744593 3.206621 2.602528 1.396343 21 C 5.724940 4.689264 2.503220 1.482480 2.452150 22 C 6.880200 5.560531 3.574761 2.581258 3.644133 23 C 8.881032 7.227618 5.652425 4.765185 5.888112 24 C 9.074141 7.646364 5.689760 4.816918 5.801780 25 C 10.435459 9.069062 7.007463 6.187519 7.079825 26 C 11.527956 10.019821 8.110064 7.321164 8.297658 27 C 12.795136 11.343390 9.348368 8.583268 9.496270 28 C 13.078434 11.802181 9.626978 8.873694 9.648443 29 C 12.132169 11.012942 8.723285 7.969445 8.628426 30 C 10.791163 9.646303 7.384645 6.594930 7.293989 31 C 14.450573 13.208187 10.998781 10.268631 11.003570 32 H 1.079183 3.138093 4.471067 5.327220 5.017284 33 H 3.154241 1.078039 2.868356 3.438986 4.259043 34 H 4.586761 3.852758 3.856827 2.809255 2.182046 35 H 6.170908 6.809054 6.238869 5.472135 3.897244 36 H 6.008589 5.298158 2.908856 2.194869 2.691415 37 H 9.707419 7.946620 6.566381 5.711870 6.848705 38 H 11.487071 9.840403 8.138800 7.364155 8.438833 39 H 13.648846 12.113460 10.215752 9.466342 10.428810 40 H 12.531731 11.561996 9.185563 8.463124 8.994285 41 H 10.109287 9.127386 6.775045 5.992186 6.556319 42 H 3.756481 3.339308 1.086072 2.187702 2.865428 43 H 4.114763 2.767049 1.091084 2.157460 3.514654 16 17 18 19 20 16 C 0.000000 17 C 1.385928 0.000000 18 C 2.435979 1.394493 0.000000 19 C 2.776969 2.372888 1.380207 0.000000 20 C 2.393727 2.724717 2.385347 1.362983 0.000000 21 C 3.570523 4.705053 5.020243 4.294550 3.025058 22 C 4.522486 5.690980 6.122559 5.507138 4.317946 23 C 6.481499 7.667232 8.273098 7.819925 6.699814 24 C 6.589251 7.670470 8.046668 7.425745 6.340257 25 C 7.899922 8.892816 9.148256 8.466277 7.455508 26 C 9.037401 10.070782 10.417533 9.797552 8.773278 27 C 10.265767 11.237168 11.493752 10.830747 9.860986 28 C 10.497650 11.364839 11.452888 10.703522 9.817474 29 C 9.541719 10.340759 10.316020 9.503321 8.663626 30 C 8.210422 9.065299 9.108612 8.314456 7.409253 31 C 11.859436 12.679645 12.706685 11.938004 11.102490 32 H 5.105929 5.378362 5.635198 5.510250 5.189465 33 H 4.410625 5.559813 6.461888 6.323397 5.328185 34 H 1.081152 2.122808 3.395133 3.856371 3.395729 35 H 3.402512 2.145444 1.086480 2.173824 3.385099 36 H 3.968276 4.886311 4.894091 3.936156 2.722450 37 H 7.337176 8.526977 9.209977 8.828036 7.725320 38 H 9.089575 10.193855 10.676128 10.138454 9.069487 39 H 11.152158 12.150574 12.466521 11.841556 10.857694 40 H 9.947863 10.646951 10.483063 9.612284 8.865404 41 H 7.536159 8.318320 8.248861 7.388759 6.528193 42 H 4.098289 5.062864 5.165012 4.234850 2.982896 43 H 4.480489 5.720977 6.201429 5.522911 4.215042 21 22 23 24 25 21 C 0.000000 22 C 1.382778 0.000000 23 C 3.809181 2.441014 0.000000 24 C 3.541516 2.236999 1.403225 0.000000 25 C 4.821920 3.621522 2.556965 1.475507 0.000000 26 C 6.037628 4.745876 3.024669 2.512135 1.403201 27 C 7.239696 6.006513 4.409858 3.784325 2.426121 28 C 7.442924 6.358042 5.226274 4.278409 2.803035 29 C 6.499942 5.573721 4.975379 3.767310 2.424982 30 C 5.132411 4.188294 3.800267 2.488001 1.403311 31 C 8.823778 7.772754 6.630646 5.708575 4.233214 32 H 6.653580 7.860884 9.919238 10.068391 11.410555 33 H 4.704705 5.330552 6.685604 7.276272 8.719020 34 H 3.897377 4.628839 6.295168 6.631572 8.007166 35 H 6.050367 7.111296 9.208774 8.950386 9.990893 36 H 1.083118 2.082658 4.466260 3.870955 4.929909 37 H 4.854023 3.501622 1.079053 2.235361 2.940881 38 H 6.215275 4.856749 2.719816 2.746957 2.166198 39 H 8.169947 6.891395 5.061278 4.657245 3.407278 40 H 6.982244 6.214617 5.918493 4.633425 3.406348 41 H 4.512993 3.806629 4.078336 2.681451 2.149996 42 H 2.710152 3.900164 6.121402 5.918108 7.108962 43 H 2.763343 3.475995 5.223866 5.381807 6.693808 26 27 28 29 30 26 C 0.000000 27 C 1.387161 0.000000 28 C 2.413648 1.402256 0.000000 29 C 2.790379 2.427390 1.402906 0.000000 30 C 2.417048 2.791964 2.414652 1.386659 0.000000 31 C 3.720817 2.453028 1.430179 2.455500 3.722658 32 H 12.535005 13.786052 14.020995 13.031043 11.703719 33 H 9.555902 10.907148 11.481515 10.801902 9.436666 34 H 9.031742 10.314839 10.685318 9.841116 8.490136 35 H 11.260152 12.290860 12.193459 11.036017 9.882542 36 H 6.253702 7.330090 7.329641 6.241165 4.939848 37 H 2.891205 4.222640 5.270407 5.303207 4.314750 38 H 1.082570 2.128180 3.386115 3.872782 3.406205 39 H 2.147091 1.082464 2.156635 3.407953 3.874416 40 H 3.872967 3.407696 2.156886 1.082597 2.146432 41 H 3.395751 3.873704 3.396705 2.143518 1.081762 42 H 8.293172 9.445630 9.576820 8.575629 7.291885 43 H 7.680447 8.933372 9.315423 8.525342 7.204320 31 32 33 34 35 31 C 0.000000 32 H 15.379462 0.000000 33 H 12.897846 4.166265 0.000000 34 H 12.073801 5.312740 3.964315 0.000000 35 H 13.404457 6.289173 7.445995 4.262277 0.000000 36 H 8.648533 6.844760 5.480196 4.530131 5.870846 37 H 6.601913 10.760723 7.300041 7.043456 10.129642 38 H 4.579317 12.524026 9.273005 8.956868 11.550163 39 H 2.673786 14.658987 11.611235 11.134183 13.267625 40 H 2.676868 13.380850 11.437041 10.346628 11.142302 41 H 4.596294 10.975849 9.028523 7.929075 9.005193 42 H 10.899093 4.599390 3.839531 4.562491 6.199103 43 H 10.688839 5.141387 2.764058 4.534655 7.281349 36 37 38 39 40 36 H 0.000000 37 H 5.542685 0.000000 38 H 6.602487 2.228731 0.000000 39 H 8.325747 4.664622 2.449477 0.000000 40 H 6.568541 6.324869 4.955336 4.301492 0.000000 41 H 4.144891 4.800792 4.301027 4.956160 2.473434 42 H 2.693219 7.097400 8.449489 10.364127 8.925535 43 H 3.311598 6.058908 7.622987 9.739092 9.069809 41 42 43 41 H 0.000000 42 H 6.581572 0.000000 43 H 6.722161 1.777233 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): 0.3082922 0.0578804 0.0547226 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 2787.8065009699 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.71D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= -0.014515 0.004058 -0.000801 Rot= 1.000000 -0.000017 0.000046 0.000480 Ang= -0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3348 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2871 2623. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.01410 SCF Done: E(RB3LYP) = -1755.11548936 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 0.000697667 -0.000270008 -0.000008108 2 9 0.000214254 0.000132236 0.000129491 3 9 0.000090038 -0.000006761 0.000152204 4 8 -0.000059372 -0.000162216 0.000077695 5 1 -0.000013896 0.000046009 -0.000193212 6 7 -0.000008589 0.000610022 0.000439231 7 7 0.000237254 -0.000581818 -0.000283924 8 7 -0.000176126 -0.000227227 0.000736066 9 7 0.000233199 0.000058446 0.000071322 10 7 0.000005639 -0.000213690 0.000009651 11 6 0.000023870 0.000470715 -0.001050393 12 6 -0.000070663 -0.000314743 0.000252389 13 6 -0.000193858 -0.000040187 -0.000318819 14 6 0.000273167 0.000159387 -0.000101006 15 6 0.000001253 -0.000137198 0.000079441 16 6 -0.000015840 -0.000061930 0.000166922 17 6 -0.000233424 -0.000255065 -0.000016052 18 6 0.000109567 0.000347536 0.000064413 19 6 -0.000044789 -0.000397875 0.000052733 20 6 -0.000084428 0.000214983 -0.000387582 21 6 -0.000226314 0.000100624 0.000252326 22 6 -0.000645338 0.000157695 0.000010049 23 6 -0.000611910 0.000134044 0.000038645 24 6 0.000345299 -0.000066377 -0.000201769 25 6 0.000103201 -0.000143123 0.000010014 26 6 -0.000057631 0.000067788 0.000067302 27 6 0.000058118 -0.000074639 -0.000223291 28 6 -0.000029040 -0.000112645 0.000181530 29 6 0.000019190 -0.000049207 -0.000101670 30 6 -0.000081277 0.000195639 0.000145269 31 6 0.000015833 0.000401130 -0.000151397 32 1 0.000036809 0.000051013 -0.000074936 33 1 -0.000015440 -0.000027730 0.000079126 34 1 0.000048717 -0.000054219 -0.000033476 35 1 0.000018369 0.000047756 0.000008107 36 1 0.000061528 -0.000011881 0.000023071 37 1 -0.000015912 -0.000001649 0.000013218 38 1 0.000006545 -0.000058554 -0.000003241 39 1 0.000005913 -0.000037967 -0.000006421 40 1 0.000001369 0.000032928 -0.000008596 41 1 0.000006897 -0.000008227 0.000027384 42 1 0.000024166 0.000071941 0.000041616 43 1 -0.000054014 0.000015041 0.000034677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050393 RMS 0.000225018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808587 RMS 0.000141207 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= -4.16D-05 DEPred=-5.87D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 2.1213D-01 2.0736D-01 Trust test= 7.10D-01 RLast= 6.91D-02 DXMaxT set to 2.07D-01 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00240 0.00790 0.00953 0.01066 0.01088 Eigenvalues --- 0.01348 0.01436 0.01510 0.01610 0.01640 Eigenvalues --- 0.01690 0.01754 0.01773 0.01788 0.01974 Eigenvalues --- 0.02050 0.02055 0.02115 0.02121 0.02134 Eigenvalues --- 0.02156 0.02157 0.02160 0.02179 0.02189 Eigenvalues --- 0.02192 0.02205 0.02223 0.02242 0.02277 Eigenvalues --- 0.02289 0.02396 0.02451 0.02478 0.02502 Eigenvalues --- 0.03174 0.03699 0.04700 0.05431 0.06155 Eigenvalues --- 0.06969 0.07474 0.09499 0.12851 0.13300 Eigenvalues --- 0.15963 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16015 0.16022 Eigenvalues --- 0.16257 0.17147 0.20409 0.22004 0.22063 Eigenvalues --- 0.22139 0.22954 0.23477 0.23630 0.23693 Eigenvalues --- 0.23798 0.23904 0.24835 0.24908 0.24967 Eigenvalues --- 0.24984 0.24992 0.24998 0.24999 0.25057 Eigenvalues --- 0.25431 0.26429 0.26829 0.27359 0.30432 Eigenvalues --- 0.33738 0.34470 0.34586 0.35092 0.35153 Eigenvalues --- 0.35278 0.35457 0.35529 0.35546 0.35682 Eigenvalues --- 0.35712 0.35825 0.36006 0.36043 0.36119 Eigenvalues --- 0.38590 0.40894 0.41024 0.41447 0.42174 Eigenvalues --- 0.42698 0.42907 0.43864 0.45067 0.45230 Eigenvalues --- 0.45235 0.46040 0.46419 0.46605 0.47364 Eigenvalues --- 0.47964 0.48350 0.49809 0.50807 0.52038 Eigenvalues --- 0.52763 0.53385 0.53996 0.54247 0.54949 Eigenvalues --- 0.59200 0.62642 1.30703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.39945452D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78321 0.21679 Iteration 1 RMS(Cart)= 0.00624019 RMS(Int)= 0.00001972 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37895 0.00019 0.00015 0.00013 0.00028 3.37924 R2 3.20607 0.00009 0.00020 -0.00029 -0.00009 3.20598 R3 2.57357 -0.00027 -0.00019 0.00013 -0.00007 2.57350 R4 2.61165 0.00014 -0.00057 0.00158 0.00102 2.61267 R5 1.82393 0.00003 -0.00003 0.00010 0.00007 1.82400 R6 2.68540 0.00013 0.00022 -0.00033 -0.00012 2.68528 R7 2.57733 -0.00002 0.00007 -0.00020 -0.00013 2.57719 R8 2.49519 0.00035 -0.00013 0.00066 0.00052 2.49571 R9 2.57317 0.00054 -0.00006 0.00081 0.00075 2.57391 R10 2.49502 -0.00004 -0.00004 0.00006 0.00002 2.49504 R11 2.55516 -0.00014 0.00008 -0.00035 -0.00027 2.55488 R12 2.73922 -0.00008 -0.00005 -0.00002 -0.00007 2.73915 R13 2.53867 -0.00016 -0.00018 0.00027 0.00009 2.53876 R14 2.53548 -0.00018 0.00024 -0.00081 -0.00057 2.53491 R15 2.18420 -0.00007 0.00002 -0.00008 -0.00006 2.18414 R16 2.03936 0.00009 -0.00008 0.00038 0.00030 2.03966 R17 2.03720 0.00007 -0.00004 0.00024 0.00019 2.03739 R18 2.94788 -0.00016 0.00007 -0.00056 -0.00049 2.94739 R19 2.05238 0.00008 0.00000 0.00013 0.00013 2.05251 R20 2.06185 -0.00001 -0.00003 0.00005 0.00002 2.06187 R21 2.97695 -0.00029 0.00041 -0.00178 -0.00137 2.97558 R22 2.80148 0.00020 -0.00008 0.00056 0.00048 2.80196 R23 2.64689 -0.00011 -0.00011 0.00016 0.00005 2.64694 R24 2.63870 -0.00001 0.00025 -0.00068 -0.00042 2.63828 R25 2.61902 0.00004 0.00001 0.00005 0.00006 2.61908 R26 2.04308 0.00005 -0.00003 0.00018 0.00015 2.04323 R27 2.63521 0.00022 0.00022 -0.00023 -0.00001 2.63520 R28 2.60821 -0.00026 -0.00028 0.00033 0.00005 2.60827 R29 2.05315 0.00001 -0.00006 0.00017 0.00011 2.05326 R30 2.57566 -0.00029 -0.00009 -0.00017 -0.00026 2.57541 R31 2.61307 -0.00013 0.00011 -0.00043 -0.00032 2.61275 R32 2.04680 -0.00001 -0.00005 0.00013 0.00008 2.04688 R33 2.65171 -0.00009 -0.00024 0.00044 0.00020 2.65191 R34 2.03912 0.00001 -0.00005 0.00015 0.00010 2.03922 R35 2.78831 -0.00006 0.00003 -0.00017 -0.00015 2.78816 R36 2.65167 -0.00008 0.00003 -0.00020 -0.00017 2.65150 R37 2.65187 0.00015 0.00005 0.00010 0.00014 2.65202 R38 2.62136 -0.00016 -0.00004 -0.00011 -0.00015 2.62120 R39 2.04576 0.00006 -0.00007 0.00029 0.00022 2.04598 R40 2.64988 0.00012 0.00004 0.00005 0.00010 2.64998 R41 2.04556 0.00002 -0.00005 0.00019 0.00013 2.04569 R42 2.65111 -0.00001 0.00002 -0.00006 -0.00004 2.65107 R43 2.70265 -0.00007 -0.00007 0.00007 -0.00000 2.70264 R44 2.62041 -0.00015 -0.00005 -0.00007 -0.00012 2.62029 R45 2.04581 0.00003 -0.00005 0.00019 0.00014 2.04595 R46 2.04423 -0.00003 -0.00005 0.00010 0.00004 2.04428 A1 1.55151 -0.00018 -0.00007 -0.00018 -0.00024 1.55127 A2 1.91792 -0.00007 -0.00025 0.00036 0.00012 1.91804 A3 1.79313 0.00070 -0.00031 0.00262 0.00231 1.79545 A4 1.78991 0.00066 -0.00038 0.00270 0.00232 1.79224 A5 1.90881 -0.00030 0.00018 -0.00115 -0.00098 1.90784 A6 2.11339 0.00020 -0.00013 0.00080 0.00067 2.11406 A7 2.26090 0.00010 -0.00005 0.00036 0.00031 2.26121 A8 1.96941 -0.00014 -0.00003 -0.00027 -0.00029 1.96912 A9 2.00671 -0.00081 0.00044 -0.00332 -0.00288 2.00383 A10 2.15248 0.00041 -0.00021 0.00168 0.00146 2.15395 A11 2.12398 0.00039 -0.00023 0.00164 0.00141 2.12539 A12 1.92620 -0.00025 0.00007 -0.00085 -0.00078 1.92542 A13 2.21203 0.00018 0.00000 0.00053 0.00053 2.21256 A14 2.14495 0.00007 -0.00008 0.00033 0.00025 2.14520 A15 1.97249 0.00009 0.00006 0.00016 0.00022 1.97271 A16 1.87630 0.00002 0.00027 -0.00015 0.00012 1.87643 A17 1.90186 -0.00002 -0.00029 0.00048 0.00019 1.90205 A18 1.92430 -0.00003 0.00022 -0.00042 -0.00020 1.92410 A19 1.87842 -0.00007 -0.00014 -0.00024 -0.00038 1.87803 A20 1.90998 0.00001 -0.00014 0.00019 0.00005 1.91004 A21 1.82882 0.00000 -0.00030 0.00092 0.00062 1.82944 A22 1.95089 -0.00004 -0.00023 0.00012 -0.00011 1.95077 A23 1.94926 0.00004 -0.00011 0.00068 0.00057 1.94983 A24 1.94429 -0.00000 0.00013 -0.00034 -0.00021 1.94408 A25 1.93209 0.00009 0.00008 0.00046 0.00054 1.93263 A26 1.86035 -0.00008 0.00043 -0.00177 -0.00134 1.85901 A27 2.09589 0.00004 -0.00037 0.00115 0.00078 2.09667 A28 2.13208 -0.00013 0.00027 -0.00108 -0.00081 2.13127 A29 2.05424 0.00009 0.00012 -0.00009 0.00004 2.05428 A30 2.07929 -0.00013 0.00024 -0.00091 -0.00067 2.07862 A31 2.13929 0.00005 -0.00028 0.00085 0.00057 2.13987 A32 2.06316 0.00008 0.00005 -0.00003 0.00002 2.06319 A33 2.06031 -0.00001 0.00004 -0.00013 -0.00009 2.06022 A34 2.08605 0.00001 0.00015 -0.00039 -0.00024 2.08581 A35 2.13550 0.00001 -0.00019 0.00061 0.00041 2.13591 A36 2.05181 -0.00006 -0.00030 0.00057 0.00027 2.05207 A37 2.08027 0.00008 0.00013 -0.00001 0.00011 2.08039 A38 2.14940 -0.00002 0.00017 -0.00054 -0.00037 2.14903 A39 2.10857 0.00011 0.00079 -0.00171 -0.00092 2.10764 A40 2.05765 -0.00012 0.00059 -0.00172 -0.00113 2.05652 A41 2.09085 0.00012 0.00004 0.00033 0.00038 2.09123 A42 2.13355 -0.00000 -0.00065 0.00153 0.00088 2.13443 A43 2.24301 -0.00005 0.00004 -0.00024 -0.00020 2.24281 A44 2.03806 0.00003 0.00016 -0.00034 -0.00018 2.03788 A45 2.00210 0.00002 -0.00020 0.00058 0.00037 2.00247 A46 1.95708 0.00016 0.00006 0.00023 0.00030 1.95737 A47 2.19637 -0.00005 -0.00002 -0.00021 -0.00023 2.19614 A48 2.12894 -0.00011 -0.00010 -0.00013 -0.00023 2.12871 A49 1.95169 0.00000 0.00000 -0.00000 0.00001 1.95170 A50 2.09774 0.00001 -0.00007 0.00028 0.00021 2.09795 A51 2.23361 -0.00001 0.00010 -0.00025 -0.00015 2.23347 A52 1.99493 0.00016 0.00003 0.00026 0.00030 1.99523 A53 2.10158 -0.00005 -0.00007 0.00003 -0.00004 2.10155 A54 2.18661 -0.00011 0.00001 -0.00029 -0.00028 2.18633 A55 2.12089 -0.00008 -0.00009 0.00005 -0.00003 2.12086 A56 2.08693 0.00006 0.00007 -0.00003 0.00003 2.08696 A57 2.07536 0.00002 0.00002 -0.00002 -0.00000 2.07536 A58 2.10822 -0.00003 -0.00001 -0.00006 -0.00007 2.10815 A59 2.10676 0.00002 0.00000 0.00005 0.00005 2.10681 A60 2.06817 0.00001 0.00001 0.00001 0.00002 2.06819 A61 2.09143 0.00004 -0.00004 0.00022 0.00018 2.09161 A62 2.09921 -0.00005 -0.00003 -0.00012 -0.00015 2.09906 A63 2.09254 0.00001 0.00006 -0.00009 -0.00003 2.09251 A64 2.09162 -0.00002 0.00007 -0.00023 -0.00017 2.09145 A65 2.09443 0.00009 -0.00001 0.00030 0.00029 2.09472 A66 2.09714 -0.00008 -0.00005 -0.00007 -0.00012 2.09702 A67 2.09268 -0.00002 -0.00005 0.00009 0.00004 2.09272 A68 2.09182 0.00002 0.00007 -0.00010 -0.00003 2.09178 A69 2.09868 -0.00001 -0.00002 0.00001 -0.00001 2.09868 A70 2.10706 0.00000 0.00001 0.00001 0.00002 2.10707 A71 2.08111 0.00001 0.00004 -0.00010 -0.00006 2.08106 A72 2.09501 -0.00001 -0.00005 0.00009 0.00004 2.09505 A73 3.14556 -0.00044 -0.00162 -0.01333 -0.01495 3.13061 A74 3.14205 -0.00003 -0.00025 -0.00077 -0.00101 3.14104 D1 -0.01426 0.00034 0.00474 0.00284 0.00758 -0.00668 D2 3.08487 0.00013 0.00320 0.00013 0.00332 3.08819 D3 0.00660 -0.00034 -0.00502 -0.00217 -0.00719 -0.00058 D4 3.13150 -0.00009 -0.00150 -0.00045 -0.00194 3.12955 D5 -2.84062 0.00016 -0.00025 0.00640 0.00614 -2.83447 D6 -0.73254 0.00014 -0.00042 0.00663 0.00621 -0.72632 D7 1.35006 0.00003 -0.00011 0.00493 0.00481 1.35487 D8 0.00185 0.00008 0.00076 0.00051 0.00127 0.00312 D9 3.13800 -0.00002 0.00002 -0.00060 -0.00058 3.13742 D10 -0.00263 -0.00005 -0.00048 -0.00002 -0.00050 -0.00313 D11 3.13881 -0.00003 -0.00002 -0.00067 -0.00069 3.13812 D12 -0.00137 0.00005 0.00036 0.00070 0.00106 -0.00031 D13 -3.13049 0.00004 0.00035 0.00037 0.00072 -3.12976 D14 -0.00031 -0.00009 -0.00070 -0.00076 -0.00146 -0.00177 D15 -3.13656 0.00002 0.00003 0.00033 0.00036 -3.13620 D16 0.00266 -0.00000 0.00009 -0.00045 -0.00036 0.00230 D17 -3.13879 -0.00002 -0.00035 0.00017 -0.00017 -3.13897 D18 3.13039 0.00001 0.00009 -0.00007 0.00002 3.13041 D19 -0.01106 -0.00001 -0.00034 0.00054 0.00020 -0.01086 D20 1.77316 0.00002 0.00099 -0.00243 -0.00144 1.77171 D21 -0.35431 -0.00002 0.00048 -0.00190 -0.00142 -0.35573 D22 -2.42269 -0.00002 0.00065 -0.00230 -0.00166 -2.42435 D23 -1.35317 0.00001 0.00098 -0.00282 -0.00184 -1.35501 D24 2.80255 -0.00002 0.00047 -0.00229 -0.00182 2.80073 D25 0.73417 -0.00003 0.00064 -0.00270 -0.00206 0.73211 D26 0.01833 -0.00025 -0.00312 -0.00274 -0.00586 0.01247 D27 -3.08268 -0.00005 -0.00165 -0.00015 -0.00180 -3.08448 D28 -0.01355 -0.00001 -0.00076 0.00110 0.00033 -0.01322 D29 3.13963 0.00006 0.00084 0.00072 0.00157 3.14119 D30 1.13946 -0.00011 -0.00319 -0.00197 -0.00516 1.13430 D31 -0.97298 -0.00006 -0.00279 -0.00250 -0.00529 -0.97827 D32 -3.03978 -0.00001 -0.00346 -0.00037 -0.00383 -3.04361 D33 -3.04346 -0.00004 -0.00264 -0.00235 -0.00499 -3.04845 D34 1.12729 0.00001 -0.00224 -0.00288 -0.00512 1.12217 D35 -0.93952 0.00006 -0.00291 -0.00075 -0.00366 -0.94318 D36 -0.96131 -0.00009 -0.00276 -0.00251 -0.00527 -0.96658 D37 -3.07375 -0.00004 -0.00237 -0.00303 -0.00540 -3.07915 D38 1.14263 0.00001 -0.00304 -0.00090 -0.00394 1.13869 D39 -0.04437 0.00004 -0.00115 0.00569 0.00454 -0.03984 D40 -3.13750 0.00003 -0.00165 0.00606 0.00441 -3.13309 D41 1.99509 0.00001 -0.00160 0.00670 0.00510 2.00019 D42 -1.09803 0.00000 -0.00210 0.00707 0.00497 -1.09306 D43 -2.17874 0.00007 -0.00115 0.00594 0.00479 -2.17395 D44 1.01133 0.00006 -0.00165 0.00631 0.00466 1.01599 D45 0.10470 0.00009 0.00159 -0.00158 0.00001 0.10471 D46 -3.02974 0.00006 0.00100 -0.00114 -0.00014 -3.02988 D47 -1.92595 0.00000 0.00199 -0.00343 -0.00145 -1.92740 D48 1.22280 -0.00002 0.00140 -0.00300 -0.00160 1.22120 D49 2.24008 0.00001 0.00152 -0.00219 -0.00067 2.23941 D50 -0.89436 -0.00002 0.00093 -0.00175 -0.00082 -0.89518 D51 -3.11421 -0.00002 -0.00023 -0.00018 -0.00041 -3.11463 D52 -0.03131 -0.00005 0.00001 -0.00193 -0.00192 -0.03323 D53 -0.01896 -0.00001 0.00025 -0.00057 -0.00032 -0.01928 D54 3.06394 -0.00004 0.00050 -0.00232 -0.00182 3.06211 D55 0.06598 -0.00003 0.00069 -0.00284 -0.00216 0.06382 D56 -3.12685 0.00003 0.00023 0.00055 0.00078 -3.12608 D57 -3.02825 -0.00004 0.00021 -0.00251 -0.00230 -3.03055 D58 0.06211 0.00002 -0.00025 0.00088 0.00063 0.06274 D59 -3.13855 -0.00005 -0.00013 -0.00126 -0.00140 -3.13995 D60 -0.05252 0.00001 -0.00015 0.00044 0.00028 -0.05224 D61 0.05917 -0.00002 -0.00035 0.00038 0.00002 0.05919 D62 -3.13799 0.00004 -0.00037 0.00207 0.00170 -3.13629 D63 -3.11710 0.00005 -0.00004 0.00129 0.00125 -3.11585 D64 0.08516 0.00004 0.00011 0.00094 0.00105 0.08622 D65 0.08085 -0.00001 -0.00001 -0.00045 -0.00046 0.08039 D66 -3.00007 -0.00002 0.00013 -0.00079 -0.00066 -3.00073 D67 -0.03731 0.00002 0.00003 0.00071 0.00075 -0.03656 D68 3.04102 0.00003 -0.00012 0.00109 0.00097 3.04199 D69 3.05569 0.00003 -0.00035 0.00244 0.00210 3.05778 D70 -0.03372 -0.00002 0.00010 -0.00095 -0.00085 -0.03457 D71 0.05700 0.00016 0.00051 0.00370 0.00421 0.06121 D72 -3.13097 -0.00006 -0.00117 0.00075 -0.00042 -3.13139 D73 -3.09162 0.00019 0.00109 0.00326 0.00436 -3.08727 D74 0.00359 -0.00004 -0.00059 0.00031 -0.00028 0.00332 D75 0.00225 0.00028 0.00449 0.00115 0.00564 0.00789 D76 3.13160 0.00021 0.00279 0.00155 0.00434 3.13594 D77 -3.12103 0.00001 0.00063 -0.00075 -0.00012 -3.12115 D78 0.00832 -0.00007 -0.00107 -0.00035 -0.00142 0.00691 D79 -3.01127 -0.00006 -0.00068 -0.00167 -0.00235 -3.01362 D80 0.12829 -0.00004 -0.00054 -0.00125 -0.00180 0.12649 D81 0.14326 0.00001 0.00111 -0.00209 -0.00098 0.14228 D82 -3.00036 0.00003 0.00125 -0.00168 -0.00043 -3.00079 D83 -3.14042 0.00001 0.00003 0.00037 0.00040 -3.14002 D84 0.01092 0.00001 0.00004 0.00034 0.00038 0.01130 D85 0.00319 -0.00001 -0.00011 -0.00004 -0.00014 0.00304 D86 -3.12865 -0.00001 -0.00010 -0.00006 -0.00017 -3.12882 D87 3.13940 -0.00001 -0.00006 -0.00032 -0.00037 3.13903 D88 0.00009 -0.00002 -0.00008 -0.00043 -0.00051 -0.00043 D89 -0.00417 0.00001 0.00008 0.00008 0.00016 -0.00401 D90 3.13970 0.00000 0.00006 -0.00003 0.00003 3.13973 D91 -0.00039 0.00000 0.00006 -0.00003 0.00003 -0.00036 D92 -3.13884 0.00000 0.00003 -0.00004 -0.00001 -3.13885 D93 3.13166 0.00000 0.00006 -0.00000 0.00005 3.13171 D94 -0.00679 0.00000 0.00003 -0.00002 0.00001 -0.00678 D95 -0.00149 0.00000 0.00001 0.00005 0.00006 -0.00143 D96 3.14148 -0.00000 0.00001 -0.00011 -0.00011 3.14137 D97 3.13698 0.00000 0.00004 0.00006 0.00011 3.13708 D98 -0.00324 -0.00000 0.00003 -0.00010 -0.00007 -0.00330 D99 0.00052 -0.00000 -0.00004 -0.00000 -0.00005 0.00047 D100 -3.14135 -0.00000 -0.00002 -0.00001 -0.00003 -3.14138 D101 3.14073 0.00000 -0.00003 0.00016 0.00013 3.14086 D102 -0.00114 0.00000 -0.00001 0.00015 0.00014 -0.00100 D103 0.00234 -0.00000 -0.00000 -0.00006 -0.00007 0.00227 D104 -3.14155 0.00000 0.00001 0.00006 0.00007 -3.14148 D105 -3.13897 -0.00000 -0.00003 -0.00006 -0.00008 -3.13905 D106 0.00033 0.00000 -0.00001 0.00006 0.00005 0.00038 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.029974 0.001800 NO RMS Displacement 0.006242 0.001200 NO Predicted change in Energy=-1.701538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109368 5.329156 7.718008 2 9 0 -0.383976 7.462367 1.420922 3 9 0 2.941761 10.184589 4.794691 4 8 0 2.676549 5.919183 5.015378 5 1 0 1.735716 5.732373 4.907738 6 7 0 5.283310 6.048805 1.653217 7 7 0 4.965471 8.114191 2.517807 8 7 0 4.772479 7.162412 3.472830 9 7 0 1.867492 7.713843 8.751854 10 7 0 -0.034351 9.150183 15.989915 11 6 0 5.266781 7.397380 1.450736 12 6 0 4.966506 5.939200 2.930635 13 6 0 4.401430 7.523775 4.826631 14 6 0 2.882537 7.321442 5.117586 15 6 0 1.990570 8.118903 4.093940 16 6 0 1.164697 7.430776 3.195955 17 6 0 0.413004 8.152992 2.282586 18 6 0 0.400295 9.547273 2.262375 19 6 0 1.246372 10.206597 3.130992 20 6 0 2.029599 9.511523 4.003217 21 6 0 2.534070 7.830328 6.465958 22 6 0 2.169378 7.111734 7.589445 23 6 0 1.686750 5.494513 9.352715 24 6 0 1.607588 6.841761 9.737409 25 6 0 1.256909 7.323069 11.087319 26 6 0 1.129260 6.440418 12.170535 27 6 0 0.797099 6.909192 13.433038 28 6 0 0.585686 8.280713 13.634784 29 6 0 0.712886 9.172092 12.558984 30 6 0 1.046401 8.694048 11.300854 31 6 0 0.242782 8.768168 14.934866 32 1 0 5.487409 7.858399 0.500072 33 1 0 4.866861 5.025864 3.494797 34 1 0 1.128427 6.351225 3.147787 35 1 0 -0.304912 10.061578 1.615274 36 1 0 2.558094 8.904503 6.603100 37 1 0 1.504814 4.619582 9.957584 38 1 0 1.296752 5.378599 12.041300 39 1 0 0.703312 6.220984 14.263371 40 1 0 0.549920 10.231081 12.714438 41 1 0 1.145161 9.379493 10.469788 42 1 0 4.677095 8.563898 4.974466 43 1 0 4.957645 6.897795 5.526102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100750 0.000000 3 F 5.728340 5.463820 0.000000 4 O 2.823833 4.966724 4.279337 0.000000 5 H 2.863532 4.432140 4.614060 0.965221 0.000000 6 N 6.882841 5.845532 5.697054 4.256305 4.824672 7 N 6.554070 5.499510 3.683226 4.036717 4.670775 8 N 5.336152 5.557816 3.772585 2.884093 3.650466 9 N 2.610377 7.672999 4.787251 4.223343 4.326755 10 N 9.360567 14.670600 11.630145 11.757074 11.731547 11 C 7.316113 5.651209 4.935209 4.647692 5.214550 12 C 5.608416 5.764280 5.059409 3.096846 3.793378 13 C 4.293014 5.873903 3.035059 2.363378 3.212745 14 C 3.365886 4.935108 2.881905 1.420989 1.970882 15 C 4.575005 3.635180 2.379679 2.481609 2.534313 16 C 5.075251 2.355871 3.646560 2.807296 2.478071 17 C 6.355747 1.361839 4.102763 4.193053 3.807938 18 C 7.104743 2.381167 3.643877 5.091503 4.830607 19 C 6.750919 3.621211 2.375442 4.896758 4.838902 20 C 5.594482 4.085662 1.382566 3.787866 3.896987 21 C 2.829109 5.839758 2.915800 2.403530 2.732550 22 C 1.788215 6.685300 4.224886 2.881878 3.046679 23 C 1.696530 8.430522 6.659388 4.469065 4.451606 24 C 2.572496 8.574114 6.114325 4.928631 4.957104 25 C 4.006822 9.805668 7.115067 6.391771 6.398967 26 C 4.692602 10.903598 8.468002 7.339078 7.322386 27 C 6.072901 12.082710 9.484136 8.681558 8.657173 28 C 6.785391 12.279592 9.344682 9.178382 9.163948 29 C 6.336668 11.321780 8.141086 8.446501 8.451001 30 C 5.028835 10.058632 6.938606 7.061478 7.079450 31 C 8.209384 13.591344 10.588384 10.603593 10.582448 32 H 8.361030 5.956338 5.507743 5.661226 6.166255 33 H 5.052847 6.148885 5.657576 2.812055 3.507082 34 H 4.784746 2.550306 4.549192 2.463989 1.961940 35 H 8.091225 2.607666 4.545845 6.132639 5.809174 36 H 3.771933 6.131110 2.248591 3.383346 3.689576 37 H 2.425836 9.193669 7.725903 5.242835 5.176153 38 H 4.399278 10.952597 8.849686 7.180505 7.155806 39 H 6.753823 12.948040 10.506032 9.460979 9.425097 40 H 7.171126 11.665395 8.273176 9.076923 9.087851 41 H 4.990713 9.375266 6.006885 6.638485 6.677323 42 H 4.958206 6.281360 2.381248 3.316380 4.083344 43 H 3.921449 6.760485 3.924508 2.534151 3.481582 6 7 8 9 10 6 N 0.000000 7 N 2.261494 0.000000 8 N 2.193641 1.362056 0.000000 9 N 8.051758 6.972882 6.050712 0.000000 10 N 15.602467 14.407261 13.554861 7.620342 0.000000 11 C 1.363792 1.320320 2.094853 8.059878 15.574403 12 C 1.320672 2.213822 1.351987 6.829336 14.347953 13 C 3.608851 2.448959 1.449495 4.675932 12.121892 14 C 4.402860 3.424312 2.510457 3.793705 11.404388 15 C 4.591795 3.366638 3.006605 4.677112 12.111071 16 C 4.610082 3.920819 3.628328 5.607322 12.964547 17 C 5.342620 4.558704 4.626332 6.645285 13.750832 18 C 6.037731 4.791638 5.125305 6.901265 13.740158 19 C 5.980629 4.311131 4.670904 6.180106 12.965653 20 C 5.300901 3.574677 3.650071 5.080107 12.168459 21 C 5.821909 4.645448 3.796762 2.383949 9.952113 22 C 6.787135 5.877462 4.870854 1.343452 8.920739 23 C 8.516147 8.020517 6.846653 2.306323 7.770362 24 C 8.915933 8.063318 7.025973 1.341415 6.864299 25 C 10.336244 9.371010 8.388413 2.445386 5.388984 26 C 11.314746 10.521083 9.457505 3.722094 4.825399 27 C 12.634498 11.746046 10.727232 4.868951 3.500138 28 C 13.061663 11.949788 11.047404 5.080096 2.585936 29 C 12.230268 10.955768 10.152699 4.237198 3.511428 30 C 10.863959 9.635209 8.803836 2.851735 4.833568 31 C 14.463888 13.300933 12.428792 6.479269 1.155796 32 H 2.155465 2.099786 3.135732 9.012025 16.495265 33 H 2.147383 3.240678 2.138744 6.622544 14.041362 34 H 4.425862 4.269406 3.747371 5.814509 13.194941 35 H 6.879827 5.690678 6.134784 7.820612 14.406046 36 H 6.331126 4.807252 4.211528 2.551812 9.741325 37 H 9.234837 8.918448 7.693871 3.340625 7.699636 38 H 11.146932 10.565978 9.417078 4.074257 5.620341 39 H 13.417228 12.637582 11.570660 5.827586 3.479268 40 H 12.737622 11.311480 10.613860 4.875916 3.498352 41 H 10.293186 8.912337 8.187203 2.499490 5.649393 42 H 4.209975 2.514074 2.056252 4.783840 11.995064 43 H 3.978201 3.244922 2.078518 4.540975 11.810362 11 12 13 14 15 11 C 0.000000 12 C 2.099179 0.000000 13 C 3.487330 2.534756 0.000000 14 C 4.374491 3.322089 1.559689 0.000000 15 C 4.270911 3.867891 2.589066 1.574611 0.000000 16 C 4.458026 4.092547 3.625492 2.579844 1.400701 17 C 4.982175 5.104431 4.772381 3.850622 2.402265 18 C 5.381773 5.857904 5.165175 4.389542 2.814932 19 C 5.184462 5.664822 4.475166 3.866227 2.416519 20 C 4.632936 4.747351 3.202301 2.601111 1.396118 21 C 5.727792 4.689522 2.503678 1.482734 2.450538 22 C 6.881805 5.559071 3.575609 2.581213 3.642103 23 C 8.881373 7.224795 5.654453 4.764860 5.885103 24 C 9.075645 7.643894 5.690908 4.816466 5.798836 25 C 10.437831 9.066846 7.008888 6.187114 7.076648 26 C 11.530349 10.017556 8.112564 7.320811 8.294007 27 C 12.798122 11.341309 9.350890 8.582874 9.492445 28 C 13.082200 11.800554 9.628937 8.873465 9.645081 29 C 12.135927 11.011357 8.724196 7.969109 8.625465 30 C 10.794340 9.644531 7.385210 6.594561 7.291217 31 C 14.454805 13.206748 11.000877 10.268413 11.000090 32 H 1.079341 3.140430 4.473302 5.328707 5.021119 33 H 3.156296 1.078142 2.868792 3.441027 4.266018 34 H 4.593516 3.866234 3.860821 2.810397 2.182471 35 H 6.178089 6.819972 6.237220 5.471231 3.897051 36 H 6.012924 5.299101 2.908632 2.195016 2.689821 37 H 9.707472 7.943722 6.568973 5.711720 6.845694 38 H 11.488980 9.837967 8.142006 7.363910 8.435116 39 H 13.651841 12.111364 10.218875 9.466013 10.424800 40 H 12.535932 11.560677 9.185920 8.462815 8.991648 41 H 10.112359 9.125630 6.774378 5.991670 6.554024 42 H 3.758346 3.339168 1.086141 2.187378 2.861951 43 H 4.117494 2.766845 1.091095 2.156951 3.513649 16 17 18 19 20 16 C 0.000000 17 C 1.385959 0.000000 18 C 2.436277 1.394485 0.000000 19 C 2.777782 2.373096 1.380235 0.000000 20 C 2.393583 2.723886 2.384625 1.362846 0.000000 21 C 3.567596 4.701450 5.017071 4.292648 3.024236 22 C 4.518178 5.686108 6.118756 5.505263 4.317356 23 C 6.475133 7.660069 8.267572 7.817129 6.698586 24 C 6.582834 7.662946 8.040738 7.422758 6.339297 25 C 7.892637 8.883933 9.141143 8.462741 7.454588 26 C 9.029128 10.060690 10.409398 9.793425 8.771966 27 C 10.256951 11.226181 11.484800 10.826213 9.859651 28 C 10.489366 11.354230 11.444223 10.699308 9.816663 29 C 9.534287 10.331159 10.308182 9.499571 8.663146 30 C 8.203612 9.056660 9.101623 8.311104 7.408809 31 C 11.850763 12.668371 12.697395 11.933471 11.101633 32 H 5.112385 5.386439 5.642405 5.515629 5.192426 33 H 4.424808 5.575413 6.473964 6.330899 5.331949 34 H 1.081233 2.122915 3.395416 3.857212 3.395785 35 H 3.402855 2.145555 1.086539 2.173686 3.384490 36 H 3.965106 4.881908 4.889902 3.933396 2.721613 37 H 7.330629 8.519544 9.204257 8.825185 7.724052 38 H 9.081245 10.183849 10.668123 10.134382 9.068016 39 H 11.142898 12.139034 12.457123 11.836802 10.856217 40 H 9.940884 10.637703 10.475475 9.608750 8.865246 41 H 7.530373 8.310874 8.242851 7.385951 6.528109 42 H 4.096829 5.059400 5.158825 4.226904 2.974988 43 H 4.483315 5.722734 6.200088 5.518902 4.210013 21 22 23 24 25 21 C 0.000000 22 C 1.382606 0.000000 23 C 3.808851 2.440790 0.000000 24 C 3.540907 2.236569 1.403330 0.000000 25 C 4.821351 3.621102 2.556801 1.475429 0.000000 26 C 6.037180 4.745408 3.024176 2.511967 1.403113 27 C 7.239182 6.005976 4.409289 3.784061 2.425926 28 C 7.442521 6.357729 5.226028 4.278365 2.803070 29 C 6.499385 5.573397 4.975255 3.767257 2.425005 30 C 5.131802 4.188001 3.800305 2.488023 1.403387 31 C 8.823375 7.772436 6.630405 5.708529 4.233248 32 H 6.656936 7.862954 9.919791 10.070499 11.413741 33 H 4.704756 5.328547 6.681912 7.272588 8.715233 34 H 3.895361 4.624963 6.288626 6.625205 7.999822 35 H 6.047101 7.107349 9.202869 8.943934 9.982903 36 H 1.083161 2.082786 4.466280 3.870691 4.929729 37 H 4.853834 3.501507 1.079107 2.235424 2.940510 38 H 6.215012 4.856362 2.719196 2.746886 2.166249 39 H 8.169535 6.890868 5.060578 4.656975 3.407106 40 H 6.981688 6.214379 5.918499 4.633449 3.406447 41 H 4.512165 3.806327 4.078510 2.681474 2.150049 42 H 2.712053 3.903273 6.126366 5.922267 7.113670 43 H 2.761641 3.475283 5.225985 5.381554 6.693537 26 27 28 29 30 26 C 0.000000 27 C 1.387081 0.000000 28 C 2.413749 1.402308 0.000000 29 C 2.790395 2.427299 1.402884 0.000000 30 C 2.417036 2.791786 2.414609 1.386596 0.000000 31 C 3.720993 2.453273 1.430178 2.455396 3.722545 32 H 12.538095 13.789909 14.025901 13.036073 11.708020 33 H 9.551914 10.903142 11.477885 10.798435 9.433240 34 H 9.023189 10.305702 10.676826 9.833646 8.483399 35 H 11.250920 12.280534 12.183320 11.026871 9.874546 36 H 6.253768 7.330103 7.329672 6.240909 4.939473 37 H 2.890266 4.221606 5.269771 5.302809 4.314602 38 H 1.082689 2.128215 3.386306 3.872917 3.406338 39 H 2.146985 1.082534 2.156719 3.407942 3.874308 40 H 3.873060 3.407701 2.156908 1.082673 2.146435 41 H 3.395727 3.873550 3.396695 2.143506 1.081785 42 H 8.299381 9.451976 9.582324 8.579613 7.295345 43 H 7.682071 8.934758 9.315429 8.523605 7.202230 31 32 33 34 35 31 C 0.000000 32 H 15.384962 0.000000 33 H 12.894267 4.168538 0.000000 34 H 12.064876 5.318147 3.981568 0.000000 35 H 13.393447 6.296717 7.459105 4.262602 0.000000 36 H 8.648560 6.849976 5.480492 4.527954 5.866348 37 H 6.601275 10.760833 7.296303 7.036589 10.123466 38 H 4.579602 12.526411 9.268917 8.948124 11.541129 39 H 2.674162 14.662779 11.607137 11.124473 13.256736 40 H 2.676705 13.386528 11.433811 10.339669 11.133324 41 H 4.596187 10.980167 9.025277 7.923533 8.998354 42 H 10.904789 4.601580 3.839676 4.563521 6.192545 43 H 10.688923 5.144355 2.763796 4.540709 7.280014 36 37 38 39 40 36 H 0.000000 37 H 5.542789 0.000000 38 H 6.602803 2.227391 0.000000 39 H 8.325937 4.663336 2.449363 0.000000 40 H 6.568182 6.324633 4.955548 4.301581 0.000000 41 H 4.144064 4.800881 4.301138 4.956075 2.473452 42 H 2.694184 7.102990 8.456536 10.371304 8.928618 43 H 3.308269 6.062205 7.626133 9.741524 9.067028 41 42 43 41 H 0.000000 42 H 6.583184 0.000000 43 H 6.718176 1.777333 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): 0.3079675 0.0579134 0.0547314 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 2787.8680112627 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.71D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.003191 -0.000949 0.000290 Rot= 1.000000 -0.000017 -0.000019 -0.000093 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 4.00D-15 for 3242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1934 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2834 1237. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11549806 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000034244 -0.000146115 -0.000172224 2 9 0.000134213 0.000092092 0.000141484 3 9 -0.000045103 0.000053810 -0.000081787 4 8 -0.000013704 -0.000194920 0.000213422 5 1 0.000076274 0.000054442 -0.000081982 6 7 -0.000009767 -0.000217496 0.000085712 7 7 -0.000069246 0.000317428 0.000035329 8 7 0.000058483 0.000003274 -0.000049264 9 7 0.000003435 0.000026811 -0.000180079 10 7 -0.000002170 0.000377785 -0.000124954 11 6 -0.000060084 -0.000146582 0.000386718 12 6 0.000046121 -0.000055111 -0.000327026 13 6 -0.000039185 0.000033668 -0.000207935 14 6 0.000119244 0.000163354 -0.000202113 15 6 -0.000085571 -0.000202959 -0.000053546 16 6 0.000014588 0.000066367 0.000104961 17 6 -0.000152644 -0.000301568 -0.000164234 18 6 0.000078489 0.000370514 0.000031208 19 6 0.000003289 -0.000341349 0.000006760 20 6 -0.000073048 0.000373300 0.000012505 21 6 -0.000027396 0.000038766 0.000118017 22 6 -0.000081591 0.000125156 0.000152198 23 6 -0.000060082 0.000118425 0.000172123 24 6 0.000058617 -0.000181239 -0.000047091 25 6 0.000014376 -0.000034075 -0.000006978 26 6 -0.000031680 0.000010599 0.000070690 27 6 0.000010633 -0.000114600 0.000040179 28 6 -0.000023525 0.000501503 -0.000104990 29 6 0.000039322 -0.000053558 -0.000118164 30 6 -0.000033190 0.000162750 0.000051049 31 6 0.000021914 -0.000829157 0.000215087 32 1 -0.000021288 -0.000014613 0.000073853 33 1 0.000018272 0.000017023 -0.000029566 34 1 -0.000004599 -0.000002488 -0.000032365 35 1 0.000012281 -0.000004979 0.000035569 36 1 0.000013324 -0.000047266 0.000018069 37 1 0.000012863 0.000024806 -0.000014237 38 1 -0.000008763 0.000025237 0.000023343 39 1 0.000006443 0.000003410 -0.000029409 40 1 0.000009912 -0.000013275 -0.000023633 41 1 -0.000002766 -0.000024382 0.000034669 42 1 0.000035992 -0.000025668 0.000063034 43 1 0.000023075 -0.000009119 -0.000034402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829157 RMS 0.000148351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870817 RMS 0.000095131 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= -8.70D-06 DEPred=-1.70D-05 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 3.4873D-01 9.6474D-02 Trust test= 5.12D-01 RLast= 3.22D-02 DXMaxT set to 2.07D-01 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00238 0.00665 0.00918 0.01053 0.01088 Eigenvalues --- 0.01256 0.01430 0.01509 0.01611 0.01690 Eigenvalues --- 0.01740 0.01758 0.01773 0.01973 0.02048 Eigenvalues --- 0.02055 0.02078 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02159 0.02168 0.02189 0.02192 Eigenvalues --- 0.02195 0.02212 0.02232 0.02262 0.02278 Eigenvalues --- 0.02376 0.02449 0.02476 0.02499 0.02663 Eigenvalues --- 0.03163 0.04393 0.05126 0.05452 0.06264 Eigenvalues --- 0.07075 0.07439 0.09511 0.12828 0.13873 Eigenvalues --- 0.15900 0.15985 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16019 0.16034 Eigenvalues --- 0.16241 0.17026 0.20656 0.21985 0.22017 Eigenvalues --- 0.22100 0.22948 0.23467 0.23595 0.23665 Eigenvalues --- 0.23795 0.23863 0.24758 0.24923 0.24969 Eigenvalues --- 0.24985 0.24996 0.24998 0.25033 0.25256 Eigenvalues --- 0.25373 0.26439 0.26793 0.27304 0.31821 Eigenvalues --- 0.33694 0.34503 0.34592 0.35116 0.35151 Eigenvalues --- 0.35275 0.35443 0.35526 0.35545 0.35682 Eigenvalues --- 0.35706 0.35845 0.36024 0.36113 0.36169 Eigenvalues --- 0.38746 0.40988 0.41035 0.41449 0.42167 Eigenvalues --- 0.42747 0.42918 0.43787 0.45162 0.45189 Eigenvalues --- 0.45363 0.45992 0.46421 0.46617 0.47322 Eigenvalues --- 0.47961 0.48349 0.49518 0.50764 0.52001 Eigenvalues --- 0.52730 0.53395 0.53787 0.54283 0.55005 Eigenvalues --- 0.59380 0.63595 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.86819350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19590 -0.10193 -0.09398 Iteration 1 RMS(Cart)= 0.00489261 RMS(Int)= 0.00002564 Iteration 2 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37924 0.00010 -0.00001 0.00028 0.00027 3.37950 R2 3.20598 0.00011 -0.00010 0.00017 0.00007 3.20604 R3 2.57350 -0.00021 0.00007 -0.00023 -0.00016 2.57334 R4 2.61267 -0.00005 0.00045 0.00029 0.00074 2.61341 R5 1.82400 -0.00008 0.00003 -0.00004 -0.00001 1.82399 R6 2.68528 0.00012 -0.00012 0.00009 -0.00003 2.68525 R7 2.57719 0.00005 -0.00006 -0.00001 -0.00007 2.57712 R8 2.49571 -0.00034 0.00016 -0.00018 -0.00002 2.49569 R9 2.57391 -0.00015 0.00017 0.00005 0.00022 2.57413 R10 2.49504 -0.00005 0.00002 -0.00004 -0.00001 2.49503 R11 2.55488 0.00017 -0.00009 0.00012 0.00003 2.55491 R12 2.73915 -0.00015 0.00001 -0.00024 -0.00024 2.73891 R13 2.53876 -0.00015 0.00010 -0.00009 0.00000 2.53876 R14 2.53491 0.00005 -0.00021 -0.00013 -0.00035 2.53456 R15 2.18414 0.00001 -0.00002 -0.00002 -0.00004 2.18410 R16 2.03966 -0.00008 0.00009 -0.00002 0.00008 2.03974 R17 2.03739 -0.00003 0.00006 0.00003 0.00008 2.03748 R18 2.94739 -0.00002 -0.00013 -0.00022 -0.00034 2.94704 R19 2.05251 -0.00001 0.00003 0.00002 0.00005 2.05256 R20 2.06187 -0.00000 0.00002 0.00001 0.00002 2.06189 R21 2.97558 0.00011 -0.00045 -0.00020 -0.00064 2.97494 R22 2.80196 0.00007 0.00013 0.00028 0.00040 2.80237 R23 2.64694 -0.00003 0.00006 0.00001 0.00007 2.64701 R24 2.63828 0.00027 -0.00019 0.00016 -0.00003 2.63825 R25 2.61908 0.00002 0.00001 0.00004 0.00005 2.61913 R26 2.04323 0.00000 0.00004 0.00007 0.00011 2.04335 R27 2.63520 0.00018 -0.00010 0.00015 0.00006 2.63525 R28 2.60827 -0.00020 0.00013 -0.00019 -0.00006 2.60821 R29 2.05326 -0.00003 0.00005 0.00000 0.00005 2.05331 R30 2.57541 -0.00019 -0.00001 -0.00026 -0.00027 2.57513 R31 2.61275 -0.00004 -0.00011 -0.00013 -0.00024 2.61251 R32 2.04688 -0.00004 0.00004 -0.00004 -0.00000 2.04687 R33 2.65191 -0.00011 0.00014 -0.00006 0.00008 2.65199 R34 2.03922 -0.00003 0.00004 -0.00000 0.00004 2.03926 R35 2.78816 0.00003 -0.00004 0.00000 -0.00004 2.78812 R36 2.65150 0.00003 -0.00005 -0.00002 -0.00007 2.65143 R37 2.65202 0.00008 0.00001 0.00012 0.00013 2.65215 R38 2.62120 -0.00010 -0.00001 -0.00014 -0.00015 2.62105 R39 2.04598 -0.00003 0.00007 0.00005 0.00012 2.04610 R40 2.64998 0.00003 0.00000 0.00005 0.00005 2.65003 R41 2.04569 -0.00003 0.00005 0.00002 0.00007 2.04576 R42 2.65107 0.00005 -0.00002 0.00004 0.00003 2.65109 R43 2.70264 -0.00008 0.00003 -0.00008 -0.00005 2.70259 R44 2.62029 -0.00009 -0.00000 -0.00012 -0.00012 2.62017 R45 2.04595 -0.00002 0.00005 0.00004 0.00008 2.04604 R46 2.04428 -0.00004 0.00003 -0.00003 0.00000 2.04428 A1 1.55127 -0.00009 -0.00002 -0.00021 -0.00023 1.55104 A2 1.91804 -0.00006 0.00013 -0.00012 0.00001 1.91805 A3 1.79545 -0.00019 0.00059 0.00012 0.00071 1.79615 A4 1.79224 -0.00032 0.00062 -0.00009 0.00053 1.79277 A5 1.90784 0.00015 -0.00027 0.00007 -0.00019 1.90764 A6 2.11406 -0.00015 0.00019 -0.00016 0.00003 2.11409 A7 2.26121 0.00000 0.00008 0.00009 0.00017 2.26138 A8 1.96912 -0.00004 -0.00004 -0.00016 -0.00020 1.96891 A9 2.00383 0.00032 -0.00075 0.00001 -0.00074 2.00308 A10 2.15395 -0.00014 0.00038 0.00007 0.00045 2.15439 A11 2.12539 -0.00018 0.00037 -0.00008 0.00029 2.12568 A12 1.92542 0.00003 -0.00018 -0.00012 -0.00030 1.92512 A13 2.21256 -0.00004 0.00010 0.00001 0.00011 2.21267 A14 2.14520 0.00000 0.00008 0.00011 0.00020 2.14540 A15 1.97271 -0.00003 0.00002 0.00003 0.00005 1.97276 A16 1.87643 0.00005 -0.00009 0.00044 0.00035 1.87677 A17 1.90205 -0.00004 0.00016 -0.00037 -0.00021 1.90184 A18 1.92410 0.00002 -0.00013 0.00019 0.00006 1.92416 A19 1.87803 0.00003 -0.00001 -0.00018 -0.00020 1.87784 A20 1.91004 -0.00003 0.00007 -0.00013 -0.00006 1.90998 A21 1.82944 -0.00009 0.00025 -0.00020 0.00005 1.82949 A22 1.95077 0.00005 0.00008 0.00001 0.00009 1.95086 A23 1.94983 -0.00007 0.00016 -0.00048 -0.00032 1.94951 A24 1.94408 0.00008 -0.00010 0.00053 0.00044 1.94452 A25 1.93263 0.00009 0.00007 0.00058 0.00065 1.93328 A26 1.85901 -0.00006 -0.00045 -0.00041 -0.00086 1.85815 A27 2.09667 -0.00008 0.00031 0.00007 0.00038 2.09704 A28 2.13127 0.00014 -0.00027 0.00007 -0.00020 2.13107 A29 2.05428 -0.00006 -0.00005 -0.00011 -0.00015 2.05413 A30 2.07862 0.00005 -0.00024 -0.00004 -0.00028 2.07834 A31 2.13987 0.00000 0.00023 0.00021 0.00044 2.14031 A32 2.06319 -0.00005 -0.00002 -0.00021 -0.00023 2.06296 A33 2.06022 -0.00001 -0.00004 -0.00004 -0.00007 2.06014 A34 2.08581 0.00005 -0.00011 -0.00000 -0.00012 2.08570 A35 2.13591 -0.00004 0.00016 0.00006 0.00023 2.13614 A36 2.05207 -0.00007 0.00018 -0.00008 0.00010 2.05217 A37 2.08039 0.00004 -0.00003 0.00014 0.00011 2.08050 A38 2.14903 0.00002 -0.00014 -0.00008 -0.00022 2.14881 A39 2.10764 0.00019 -0.00052 0.00009 -0.00043 2.10721 A40 2.05652 0.00015 -0.00048 -0.00003 -0.00051 2.05601 A41 2.09123 -0.00009 0.00005 -0.00007 -0.00002 2.09121 A42 2.13443 -0.00007 0.00045 0.00011 0.00057 2.13500 A43 2.24281 -0.00015 -0.00006 -0.00041 -0.00047 2.24234 A44 2.03788 0.00009 -0.00010 0.00017 0.00007 2.03795 A45 2.00247 0.00005 0.00016 0.00024 0.00040 2.00287 A46 1.95737 0.00008 0.00003 0.00019 0.00022 1.95759 A47 2.19614 -0.00009 -0.00004 -0.00025 -0.00029 2.19585 A48 2.12871 0.00001 -0.00000 -0.00000 -0.00000 2.12871 A49 1.95170 0.00001 0.00000 0.00003 0.00002 1.95173 A50 2.09795 -0.00000 0.00007 0.00007 0.00014 2.09809 A51 2.23347 -0.00001 -0.00007 -0.00007 -0.00014 2.23332 A52 1.99523 0.00004 0.00005 0.00016 0.00020 1.99543 A53 2.10155 0.00001 0.00002 -0.00000 0.00002 2.10157 A54 2.18633 -0.00005 -0.00006 -0.00016 -0.00022 2.18611 A55 2.12086 -0.00004 0.00003 -0.00005 -0.00002 2.12085 A56 2.08696 0.00005 -0.00002 0.00007 0.00005 2.08701 A57 2.07536 -0.00000 -0.00001 -0.00003 -0.00003 2.07533 A58 2.10815 0.00003 -0.00001 0.00006 0.00005 2.10819 A59 2.10681 0.00001 0.00001 0.00005 0.00005 2.10687 A60 2.06819 -0.00004 0.00000 -0.00010 -0.00010 2.06809 A61 2.09161 -0.00003 0.00005 0.00001 0.00006 2.09167 A62 2.09906 -0.00000 -0.00002 -0.00006 -0.00007 2.09899 A63 2.09251 0.00003 -0.00003 0.00005 0.00002 2.09253 A64 2.09145 0.00002 -0.00006 -0.00005 -0.00012 2.09133 A65 2.09472 -0.00018 0.00006 -0.00027 -0.00021 2.09451 A66 2.09702 0.00017 -0.00000 0.00033 0.00033 2.09734 A67 2.09272 0.00001 0.00003 0.00007 0.00009 2.09282 A68 2.09178 0.00002 -0.00004 0.00002 -0.00001 2.09177 A69 2.09868 -0.00003 0.00001 -0.00009 -0.00008 2.09859 A70 2.10707 -0.00003 0.00000 -0.00005 -0.00005 2.10703 A71 2.08106 0.00002 -0.00003 -0.00000 -0.00003 2.08103 A72 2.09505 0.00001 0.00003 0.00005 0.00008 2.09513 A73 3.13061 0.00087 -0.00223 0.02178 0.01955 3.15016 A74 3.14104 0.00003 -0.00009 0.00048 0.00039 3.14143 D1 -0.00668 -0.00001 -0.00057 0.00283 0.00226 -0.00442 D2 3.08819 -0.00001 -0.00073 0.00135 0.00061 3.08880 D3 -0.00058 -0.00000 0.00077 -0.00293 -0.00217 -0.00275 D4 3.12955 0.00001 0.00027 -0.00068 -0.00041 3.12914 D5 -2.83447 0.00003 0.00131 0.00387 0.00518 -2.82929 D6 -0.72632 0.00011 0.00140 0.00439 0.00579 -0.72054 D7 1.35487 0.00002 0.00099 0.00354 0.00453 1.35940 D8 0.00312 -0.00001 -0.00008 0.00037 0.00029 0.00341 D9 3.13742 0.00001 -0.00012 -0.00000 -0.00013 3.13729 D10 -0.00313 -0.00000 0.00011 -0.00036 -0.00025 -0.00338 D11 3.13812 0.00001 -0.00013 -0.00006 -0.00018 3.13794 D12 -0.00031 -0.00002 0.00005 -0.00001 0.00004 -0.00027 D13 -3.12976 -0.00001 -0.00001 0.00004 0.00003 -3.12973 D14 -0.00177 0.00001 0.00002 -0.00023 -0.00021 -0.00198 D15 -3.13620 0.00000 0.00006 0.00014 0.00020 -3.13600 D16 0.00230 0.00001 -0.00011 0.00024 0.00014 0.00244 D17 -3.13897 -0.00000 0.00012 -0.00004 0.00008 -3.13889 D18 3.13041 0.00001 -0.00004 0.00019 0.00015 3.13056 D19 -0.01086 -0.00001 0.00019 -0.00010 0.00009 -0.01077 D20 1.77171 0.00001 -0.00071 -0.00052 -0.00123 1.77048 D21 -0.35573 -0.00003 -0.00049 -0.00109 -0.00158 -0.35731 D22 -2.42435 -0.00000 -0.00060 -0.00098 -0.00159 -2.42594 D23 -1.35501 0.00001 -0.00079 -0.00046 -0.00125 -1.35626 D24 2.80073 -0.00002 -0.00056 -0.00103 -0.00159 2.79914 D25 0.73211 0.00000 -0.00068 -0.00092 -0.00160 0.73050 D26 0.01247 0.00001 0.00020 -0.00193 -0.00173 0.01074 D27 -3.08448 0.00002 0.00036 -0.00050 -0.00014 -3.08462 D28 -0.01322 -0.00001 0.00040 -0.00033 0.00006 -0.01316 D29 3.14119 -0.00000 -0.00006 0.00053 0.00047 -3.14152 D30 1.13430 0.00001 0.00037 -0.00284 -0.00246 1.13183 D31 -0.97827 -0.00005 0.00017 -0.00301 -0.00284 -0.98111 D32 -3.04361 -0.00008 0.00075 -0.00322 -0.00247 -3.04608 D33 -3.04845 0.00006 0.00017 -0.00211 -0.00195 -3.05040 D34 1.12217 0.00001 -0.00003 -0.00229 -0.00232 1.11985 D35 -0.94318 -0.00002 0.00055 -0.00249 -0.00195 -0.94512 D36 -0.96658 0.00006 0.00017 -0.00227 -0.00210 -0.96869 D37 -3.07915 0.00001 -0.00003 -0.00244 -0.00248 -3.08163 D38 1.13869 -0.00003 0.00054 -0.00265 -0.00211 1.13659 D39 -0.03984 -0.00002 0.00139 0.00077 0.00216 -0.03768 D40 -3.13309 -0.00004 0.00158 -0.00001 0.00157 -3.13152 D41 2.00019 -0.00004 0.00169 0.00087 0.00257 2.00275 D42 -1.09306 -0.00006 0.00189 0.00009 0.00197 -1.09109 D43 -2.17395 0.00008 0.00144 0.00163 0.00307 -2.17088 D44 1.01599 0.00006 0.00163 0.00085 0.00248 1.01847 D45 0.10471 -0.00006 -0.00069 -0.00156 -0.00224 0.10246 D46 -3.02988 -0.00005 -0.00046 -0.00123 -0.00170 -3.03158 D47 -1.92740 0.00004 -0.00114 -0.00138 -0.00252 -1.92992 D48 1.22120 0.00005 -0.00092 -0.00106 -0.00198 1.21922 D49 2.23941 -0.00007 -0.00079 -0.00211 -0.00290 2.23652 D50 -0.89518 -0.00006 -0.00056 -0.00179 -0.00235 -0.89752 D51 -3.11463 -0.00001 0.00002 -0.00034 -0.00032 -3.11494 D52 -0.03323 -0.00002 -0.00038 -0.00120 -0.00158 -0.03481 D53 -0.01928 0.00002 -0.00017 0.00042 0.00025 -0.01904 D54 3.06211 0.00000 -0.00057 -0.00044 -0.00102 3.06110 D55 0.06382 0.00003 -0.00072 0.00024 -0.00048 0.06334 D56 -3.12608 -0.00000 0.00005 0.00036 0.00042 -3.12566 D57 -3.03055 0.00001 -0.00054 -0.00053 -0.00107 -3.03162 D58 0.06274 -0.00002 0.00023 -0.00041 -0.00017 0.06256 D59 -3.13995 -0.00001 -0.00022 -0.00050 -0.00072 -3.14067 D60 -0.05224 -0.00000 0.00012 -0.00006 0.00006 -0.05218 D61 0.05919 0.00001 0.00016 0.00030 0.00046 0.05965 D62 -3.13629 0.00001 0.00049 0.00075 0.00124 -3.13505 D63 -3.11585 -0.00000 0.00026 0.00013 0.00040 -3.11546 D64 0.08622 0.00001 0.00016 0.00052 0.00068 0.08690 D65 0.08039 -0.00001 -0.00008 -0.00031 -0.00040 0.07999 D66 -3.00073 0.00001 -0.00019 0.00007 -0.00011 -3.00084 D67 -0.03656 0.00000 0.00013 0.00033 0.00046 -0.03610 D68 3.04199 -0.00001 0.00024 -0.00007 0.00018 3.04217 D69 3.05778 -0.00002 0.00056 0.00016 0.00072 3.05850 D70 -0.03457 0.00001 -0.00021 0.00003 -0.00018 -0.03475 D71 0.06121 -0.00000 0.00060 0.00158 0.00218 0.06340 D72 -3.13139 -0.00000 0.00042 -0.00004 0.00039 -3.13100 D73 -3.08727 -0.00001 0.00038 0.00127 0.00165 -3.08562 D74 0.00332 -0.00001 0.00020 -0.00035 -0.00015 0.00317 D75 0.00789 0.00001 -0.00084 0.00256 0.00172 0.00961 D76 3.13594 0.00000 -0.00036 0.00166 0.00130 3.13724 D77 -3.12115 0.00000 -0.00030 0.00010 -0.00020 -3.12135 D78 0.00691 -0.00001 0.00018 -0.00081 -0.00063 0.00628 D79 -3.01362 -0.00002 -0.00016 -0.00164 -0.00181 -3.01542 D80 0.12649 -0.00001 -0.00012 -0.00136 -0.00147 0.12502 D81 0.14228 -0.00001 -0.00067 -0.00068 -0.00136 0.14092 D82 -3.00079 -0.00001 -0.00063 -0.00040 -0.00102 -3.00182 D83 -3.14002 0.00000 0.00006 0.00020 0.00027 -3.13975 D84 0.01130 0.00000 0.00006 0.00019 0.00024 0.01155 D85 0.00304 -0.00000 0.00002 -0.00008 -0.00006 0.00298 D86 -3.12882 -0.00000 0.00001 -0.00010 -0.00009 -3.12890 D87 3.13903 -0.00000 -0.00005 -0.00017 -0.00022 3.13880 D88 -0.00043 -0.00000 -0.00007 -0.00026 -0.00032 -0.00075 D89 -0.00401 0.00000 -0.00000 0.00010 0.00010 -0.00391 D90 3.13973 0.00000 -0.00002 0.00002 0.00000 3.13973 D91 -0.00036 0.00000 -0.00002 0.00004 0.00002 -0.00034 D92 -3.13885 -0.00000 -0.00002 -0.00003 -0.00004 -3.13890 D93 3.13171 0.00000 -0.00001 0.00006 0.00004 3.13176 D94 -0.00678 -0.00000 -0.00001 -0.00001 -0.00002 -0.00680 D95 -0.00143 -0.00000 0.00001 -0.00002 -0.00002 -0.00144 D96 3.14137 -0.00000 -0.00002 -0.00013 -0.00015 3.14122 D97 3.13708 0.00000 0.00000 0.00004 0.00005 3.13713 D98 -0.00330 -0.00000 -0.00003 -0.00006 -0.00009 -0.00339 D99 0.00047 0.00000 0.00001 0.00004 0.00005 0.00053 D100 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D101 3.14086 0.00000 0.00004 0.00015 0.00019 3.14105 D102 -0.00100 0.00000 0.00003 0.00012 0.00015 -0.00085 D103 0.00227 -0.00000 -0.00001 -0.00009 -0.00010 0.00218 D104 -3.14148 -0.00000 0.00001 -0.00000 0.00000 -3.14147 D105 -3.13905 -0.00000 -0.00000 -0.00005 -0.00005 -3.13911 D106 0.00038 0.00000 0.00001 0.00003 0.00005 0.00043 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.028964 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-9.331020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.112897 5.330210 7.716534 2 9 0 -0.391317 7.462615 1.430085 3 9 0 2.944996 10.185245 4.792857 4 8 0 2.680529 5.920825 5.016141 5 1 0 1.740209 5.733459 4.905079 6 7 0 5.285637 6.045130 1.654762 7 7 0 4.963472 8.111684 2.513435 8 7 0 4.773974 7.162288 3.471688 9 7 0 1.869655 7.714528 8.751698 10 7 0 -0.039166 9.165510 15.981391 11 6 0 5.265337 7.392941 1.447831 12 6 0 4.970489 5.938000 2.932789 13 6 0 4.403657 7.526818 4.824706 14 6 0 2.885482 7.323275 5.117593 15 6 0 1.991171 8.119628 4.095654 16 6 0 1.162066 7.431150 3.200863 17 6 0 0.408148 8.153315 2.289249 18 6 0 0.396377 9.547615 2.267741 19 6 0 1.245211 10.207268 3.133364 20 6 0 2.030441 9.512131 4.003507 21 6 0 2.537280 7.832127 6.466280 22 6 0 2.171614 7.113045 7.588982 23 6 0 1.686899 5.494766 9.350480 24 6 0 1.608602 6.841831 9.736154 25 6 0 1.257055 7.322095 11.086188 26 6 0 1.126054 6.438296 12.168023 27 6 0 0.792830 6.905963 13.430566 28 6 0 0.583634 8.277616 13.633913 29 6 0 0.714194 9.170150 12.559455 30 6 0 1.048706 8.693239 11.301229 31 6 0 0.239459 8.763574 14.934188 32 1 0 5.483824 7.851841 0.495602 33 1 0 4.873828 5.025892 3.499536 34 1 0 1.125469 6.351551 3.152711 35 1 0 -0.310373 10.061925 1.622284 36 1 0 2.561996 8.906241 6.603762 37 1 0 1.504071 4.619597 9.954773 38 1 0 1.291721 5.376259 12.037706 39 1 0 0.696437 6.216725 14.259794 40 1 0 0.552968 10.229283 12.716041 41 1 0 1.150054 9.379584 10.471216 42 1 0 4.678242 8.567622 4.969926 43 1 0 4.961170 6.903145 5.525223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094905 0.000000 3 F 5.728145 5.463692 0.000000 4 O 2.821905 4.967208 4.278444 0.000000 5 H 2.864574 4.428202 4.613296 0.965216 0.000000 6 N 6.879133 5.855557 5.697964 4.254517 4.819933 7 N 6.552451 5.501700 3.683703 4.034258 4.665334 8 N 5.334468 5.562246 3.772124 2.882547 3.646901 9 N 2.610690 7.666908 4.788865 4.222472 4.328726 10 N 9.362092 14.654842 11.624474 11.754209 11.731574 11 C 7.313643 5.657111 4.936612 4.645557 5.208932 12 C 5.605306 5.773347 5.059799 3.095896 3.790313 13 C 4.293639 5.875318 3.032481 2.363268 3.211939 14 C 3.365069 4.935032 2.880949 1.420973 1.970869 15 C 4.572356 3.634994 2.379632 2.481380 2.532183 16 C 5.070435 2.355769 3.646686 2.807498 2.474016 17 C 6.350709 1.361754 4.102729 4.193289 3.804295 18 C 7.100865 2.381040 3.643932 5.091627 4.827963 19 C 6.748631 3.621119 2.375641 4.896794 4.837248 20 C 5.593016 4.085086 1.382956 3.787548 3.895565 21 C 2.828926 5.837507 2.916118 2.403435 2.734425 22 C 1.788356 6.680033 4.225500 2.880954 3.048394 23 C 1.696565 8.421643 6.659979 4.467137 4.452124 24 C 2.572581 8.565970 6.115599 4.927047 4.958336 25 C 4.006824 9.796796 7.117078 6.390251 6.400259 26 C 4.692277 10.892886 8.470021 7.337137 7.322864 27 C 6.072540 12.071604 9.486598 8.679657 8.657726 28 C 6.785368 12.269808 9.347693 9.177005 9.165312 29 C 6.336828 11.313740 8.144136 8.445482 8.452989 30 C 5.029166 10.051248 6.941247 7.060556 7.081611 31 C 8.209281 13.581281 10.591869 10.602250 10.583803 32 H 8.358447 5.961715 5.509702 5.658849 6.160007 33 H 5.049596 6.159707 5.657914 2.812749 3.506532 34 H 4.779815 2.550009 4.549501 2.464976 1.957227 35 H 8.087103 2.607662 4.545896 6.132901 5.806655 36 H 3.771995 6.129686 2.249871 3.383386 3.691531 37 H 2.425975 9.183984 7.726453 5.240928 5.176472 38 H 4.398748 10.941075 8.851413 7.178280 7.155634 39 H 6.753260 12.935877 10.508477 9.458821 9.425163 40 H 7.171427 11.658428 8.276508 9.076221 9.090276 41 H 4.991269 9.369773 6.009548 6.638012 6.680149 42 H 4.960412 6.281079 2.377436 3.316403 4.082735 43 H 3.922834 6.762565 3.920905 2.534846 3.482432 6 7 8 9 10 6 N 0.000000 7 N 2.260920 0.000000 8 N 2.193414 1.362172 0.000000 9 N 8.051232 6.974623 6.051325 0.000000 10 N 15.599443 14.405651 13.552560 7.616916 0.000000 11 C 1.363755 1.320313 2.095385 8.061051 15.572544 12 C 1.320662 2.213777 1.352003 6.828684 14.345016 13 C 3.608579 2.448967 1.449370 4.677357 12.120050 14 C 4.402908 3.423634 2.510243 3.793640 11.400418 15 C 4.595107 3.367203 3.008293 4.675213 12.103176 16 C 4.616851 3.922546 3.632012 5.602923 12.953488 17 C 5.351347 4.561027 4.630414 6.640164 13.736790 18 C 6.045495 4.793811 5.128609 6.897279 13.725885 19 C 5.986210 4.312917 4.673173 6.178136 12.954022 20 C 5.304055 3.575505 3.651242 5.079620 12.160310 21 C 5.822160 4.646456 3.797245 2.383838 9.947528 22 C 6.786204 5.878175 4.871018 1.343454 8.918110 23 C 8.513395 8.020560 6.846229 2.306357 7.773200 24 C 8.914271 8.064450 7.026080 1.341232 6.864227 25 C 10.334985 9.372998 8.388973 2.445226 5.389006 26 C 11.313062 10.523169 9.458209 3.721960 4.830861 27 C 12.633128 11.748693 10.728208 4.868792 3.507774 28 C 13.061121 11.953056 11.048697 5.080053 2.585902 29 C 12.230134 10.958980 10.153858 4.237091 3.503886 30 C 10.863627 9.637890 8.804723 2.851656 4.828087 31 C 14.463645 13.304750 12.430400 6.479292 1.155776 32 H 2.155722 2.099984 3.136314 9.013556 16.493599 33 H 2.147469 3.240762 2.138909 6.621104 14.038186 34 H 4.432239 4.270481 3.751084 5.810350 13.185210 35 H 6.888470 5.693068 6.138304 7.816095 14.389617 36 H 6.332202 4.809281 4.212375 2.552086 9.735153 37 H 9.231607 8.918276 7.693369 3.340604 7.705000 38 H 11.144698 10.567689 9.417677 4.074231 5.628706 39 H 13.415553 12.640231 11.571674 5.827434 3.492899 40 H 12.738022 11.315032 10.615150 4.875826 3.484931 41 H 10.293274 8.914932 8.187954 2.499396 5.641109 42 H 4.209775 2.514674 2.056415 4.787247 11.994323 43 H 3.977681 3.245219 2.078269 4.541580 11.809026 11 12 13 14 15 11 C 0.000000 12 C 2.099735 0.000000 13 C 3.487650 2.534757 0.000000 14 C 4.374438 3.322591 1.559509 0.000000 15 C 4.273079 3.871446 2.589021 1.574271 0.000000 16 C 4.462220 4.099445 3.626835 2.579855 1.400738 17 C 4.987829 5.112409 4.773378 3.850413 2.402124 18 C 5.387174 5.864650 5.165268 4.389190 2.814922 19 C 5.188725 5.669620 4.474510 3.865886 2.416755 20 C 4.635407 4.750235 3.201248 2.600648 1.396101 21 C 5.728876 4.689754 2.504265 1.482948 2.449645 22 C 6.882093 5.558289 3.576933 2.581002 3.639933 23 C 8.880323 7.222547 5.656203 4.764177 5.881808 24 C 9.075887 7.642315 5.692439 4.815944 5.796064 25 C 10.438835 9.065497 7.010647 6.186753 7.074076 26 C 11.531154 10.015964 8.114916 7.320338 8.290865 27 C 12.799469 11.339891 9.353307 8.582475 9.489446 28 C 13.084402 11.799676 9.631116 8.873386 9.642847 29 C 12.138351 11.010702 8.725768 7.969113 8.623815 30 C 10.796305 9.643781 7.386581 6.594536 7.289552 31 C 14.457521 13.206063 11.003260 10.268469 10.998044 32 H 1.079383 3.141048 4.473650 5.328561 5.023019 33 H 3.156848 1.078186 2.869106 3.442323 4.270394 34 H 4.596696 3.873444 3.863074 2.811165 2.182814 35 H 6.184047 6.827275 6.237336 5.470912 3.897074 36 H 6.015127 5.299749 2.908532 2.195250 2.689833 37 H 9.706010 7.941191 6.570930 5.711084 6.842277 38 H 11.489216 9.836077 8.144717 7.363350 8.431577 39 H 13.653012 12.109759 10.221581 9.465528 10.421474 40 H 12.538892 11.560348 9.187181 8.462974 8.990559 41 H 10.114533 9.125136 6.775083 5.991778 6.553072 42 H 3.758951 3.339199 1.086166 2.187280 2.861014 43 H 4.117954 2.766281 1.091106 2.156653 3.513459 16 17 18 19 20 16 C 0.000000 17 C 1.385986 0.000000 18 C 2.436477 1.394515 0.000000 19 C 2.778183 2.373169 1.380205 0.000000 20 C 2.393489 2.723398 2.384179 1.362701 0.000000 21 C 3.565802 4.699357 5.015386 4.291745 3.023996 22 C 4.513975 5.681474 6.115080 5.503179 4.316385 23 C 6.468602 7.652716 8.261732 7.813789 6.696817 24 C 6.576984 7.656205 8.035419 7.419910 6.338114 25 C 7.886651 8.876808 9.135575 8.460011 7.453775 26 C 9.022029 10.052206 10.402686 9.790016 8.770730 27 C 10.249828 11.217522 11.477986 10.822922 9.858663 28 C 10.483302 11.346702 11.438437 10.696858 9.816415 29 C 9.529321 10.324958 10.303537 9.497831 8.663355 30 C 8.198881 9.050835 9.097219 8.309327 7.408855 31 C 11.844723 12.660780 12.691660 11.931272 11.101700 32 H 5.115956 5.391711 5.647853 5.520115 5.194980 33 H 4.433017 5.584609 6.481578 6.336213 5.335276 34 H 1.081292 2.122845 3.395522 3.857625 3.395893 35 H 3.403082 2.145671 1.086565 2.173552 3.384067 36 H 3.964267 4.880674 4.889003 3.933225 2.722311 37 H 7.323735 8.511667 9.197979 8.821605 7.722145 38 H 9.073543 10.174731 10.660866 10.130554 9.066394 39 H 11.135151 12.129610 12.449667 11.833134 10.854985 40 H 9.936758 10.632432 10.471685 9.607674 8.865974 41 H 7.526923 8.306548 8.239737 7.384998 6.528699 42 H 4.096907 5.058793 5.157186 4.224584 2.972695 43 H 4.484934 5.724025 6.200141 5.517842 4.208515 21 22 23 24 25 21 C 0.000000 22 C 1.382480 0.000000 23 C 3.808544 2.440624 0.000000 24 C 3.540509 2.236266 1.403373 0.000000 25 C 4.821064 3.620852 2.556673 1.475409 0.000000 26 C 6.036902 4.745112 3.023796 2.511907 1.403078 27 C 7.238934 6.005666 4.408848 3.783950 2.425856 28 C 7.442456 6.357601 5.225824 4.278383 2.803108 29 C 6.499287 5.573271 4.975150 3.767236 2.424979 30 C 5.131675 4.187924 3.800387 2.488103 1.403456 31 C 8.823437 7.772356 6.630082 5.708521 4.233257 32 H 6.658192 7.863371 9.918735 10.071012 11.415197 33 H 4.704889 5.327452 6.679065 7.270126 8.712685 34 H 3.894234 4.621125 6.281849 6.619328 7.993706 35 H 6.045281 7.103354 9.196361 8.937917 9.976422 36 H 1.083158 2.082933 4.466365 3.870740 4.929963 37 H 4.853602 3.501408 1.079128 2.235406 2.940171 38 H 6.214780 4.856108 2.718712 2.746899 2.166302 39 H 8.169277 6.890520 5.060001 4.656836 3.407038 40 H 6.981645 6.214313 5.918484 4.633457 3.406451 41 H 4.512042 3.806318 4.078733 2.681562 2.150094 42 H 2.713623 3.906205 6.130239 5.926042 7.117902 43 H 2.761131 3.476318 5.228477 5.382881 6.694798 26 27 28 29 30 26 C 0.000000 27 C 1.386999 0.000000 28 C 2.413742 1.402335 0.000000 29 C 2.790318 2.427253 1.402898 0.000000 30 C 2.417040 2.791757 2.414632 1.386534 0.000000 31 C 3.720839 2.453124 1.430150 2.455613 3.722663 32 H 12.539286 13.791788 14.028841 13.039320 11.710670 33 H 9.548998 10.900210 11.475411 10.796276 9.431193 34 H 9.015729 10.298171 10.670469 9.828554 8.478664 35 H 11.243070 12.272436 12.176298 11.021194 9.869264 36 H 6.254093 7.330506 7.330219 6.241339 4.939799 37 H 2.889470 4.220719 5.269191 5.302433 4.314494 38 H 1.082751 2.128132 3.386316 3.872901 3.406437 39 H 2.146898 1.082571 2.156786 3.407959 3.874316 40 H 3.873027 3.407718 2.156950 1.082718 2.146365 41 H 3.395719 3.873521 3.396737 2.143498 1.081787 42 H 8.304497 9.457271 9.587210 8.583570 7.298953 43 H 7.684464 8.936974 9.316804 8.523881 7.202364 31 32 33 34 35 31 C 0.000000 32 H 15.388548 0.000000 33 H 12.891816 4.169137 0.000000 34 H 12.058444 5.320372 3.990971 0.000000 35 H 13.386367 6.302904 7.467371 4.262713 0.000000 36 H 8.649309 6.852624 5.480683 4.527671 5.865257 37 H 6.600482 10.759264 7.293177 7.029300 10.116398 38 H 4.579385 12.526868 9.265776 8.939909 11.532701 39 H 2.673963 14.664436 11.603958 11.116184 13.247864 40 H 2.677082 13.390471 11.431932 10.335466 11.128559 41 H 4.596387 10.983098 9.023605 7.920233 8.994556 42 H 10.909983 4.602269 3.839811 4.564585 6.190794 43 H 10.690387 5.144928 2.763172 4.543751 7.280109 36 37 38 39 40 36 H 0.000000 37 H 5.542905 0.000000 38 H 6.603190 2.226261 0.000000 39 H 8.326382 4.662220 2.449168 0.000000 40 H 6.568607 6.324379 4.955577 4.301672 0.000000 41 H 4.144253 4.800991 4.301229 4.956085 2.473407 42 H 2.694917 7.107106 8.462083 10.377049 8.932038 43 H 3.306308 6.065232 7.629461 9.744324 9.066604 41 42 43 41 H 0.000000 42 H 6.585711 0.000000 43 H 6.717157 1.777325 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): 0.3075539 0.0579503 0.0547556 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 2787.9679343342 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.72D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.001110 -0.001604 0.001906 Rot= 1.000000 0.000061 -0.000011 -0.000045 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 975 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1753 550. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11549761 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.000183916 -0.000061106 -0.000137703 2 9 0.000073783 0.000049110 0.000118199 3 9 -0.000143594 0.000005425 -0.000203542 4 8 -0.000023635 -0.000212903 0.000192791 5 1 0.000105234 0.000043138 -0.000043925 6 7 0.000008282 -0.000459650 -0.000094261 7 7 -0.000120054 0.000504807 0.000125497 8 7 0.000088767 0.000087285 -0.000291734 9 7 -0.000047753 0.000019443 -0.000295126 10 7 0.000001129 -0.000339268 0.000193732 11 6 -0.000089503 -0.000278339 0.000735911 12 6 0.000078949 0.000065016 -0.000412036 13 6 0.000017601 0.000046892 -0.000078148 14 6 0.000036606 0.000135088 -0.000137977 15 6 -0.000144504 -0.000179119 -0.000111239 16 6 0.000048001 0.000128856 0.000049040 17 6 -0.000093206 -0.000288629 -0.000221524 18 6 0.000033496 0.000341845 0.000023627 19 6 0.000006582 -0.000271688 -0.000028101 20 6 0.000063590 0.000414543 0.000261352 21 6 0.000072845 0.000014054 -0.000034194 22 6 0.000118532 0.000099469 0.000188381 23 6 0.000116734 0.000098748 0.000179213 24 6 -0.000058819 -0.000247569 0.000087438 25 6 -0.000027701 -0.000008790 0.000003523 26 6 0.000011358 -0.000110961 0.000017304 27 6 0.000011060 -0.000049914 -0.000007899 28 6 0.000005415 -0.000422527 0.000196192 29 6 -0.000014636 0.000145939 0.000007854 30 6 -0.000002129 0.000059271 0.000056931 31 6 0.000002230 0.000716175 -0.000407739 32 1 -0.000036147 -0.000040242 0.000107660 33 1 0.000027232 0.000047756 -0.000055413 34 1 -0.000035183 0.000026816 -0.000018361 35 1 0.000007727 -0.000037942 0.000041517 36 1 -0.000008495 -0.000039275 0.000015363 37 1 0.000020349 0.000033918 -0.000031619 38 1 -0.000013523 0.000068196 0.000011287 39 1 0.000008179 0.000018060 -0.000047256 40 1 0.000010804 -0.000043810 -0.000014154 41 1 -0.000011628 -0.000014529 0.000046110 42 1 0.000039578 -0.000056553 0.000053304 43 1 0.000040362 -0.000007038 -0.000040273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735911 RMS 0.000171513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841050 RMS 0.000116995 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= 4.48D-07 DEPred=-9.33D-06 R=-4.80D-02 Trust test=-4.80D-02 RLast= 2.53D-02 DXMaxT set to 1.04D-01 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00241 0.00532 0.00881 0.01058 0.01087 Eigenvalues --- 0.01213 0.01459 0.01511 0.01611 0.01690 Eigenvalues --- 0.01740 0.01758 0.01778 0.01973 0.02048 Eigenvalues --- 0.02054 0.02106 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02159 0.02183 0.02189 0.02192 Eigenvalues --- 0.02206 0.02218 0.02246 0.02278 0.02289 Eigenvalues --- 0.02399 0.02451 0.02479 0.02501 0.03131 Eigenvalues --- 0.03888 0.04667 0.05438 0.06193 0.06971 Eigenvalues --- 0.07398 0.08295 0.09516 0.12783 0.13543 Eigenvalues --- 0.15849 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16020 0.16056 Eigenvalues --- 0.16206 0.16936 0.20366 0.21959 0.22056 Eigenvalues --- 0.22133 0.22964 0.23480 0.23586 0.23662 Eigenvalues --- 0.23793 0.23940 0.24728 0.24932 0.24970 Eigenvalues --- 0.24984 0.24998 0.25014 0.25253 0.25376 Eigenvalues --- 0.25802 0.26365 0.26773 0.27348 0.33275 Eigenvalues --- 0.33659 0.34541 0.34611 0.35132 0.35193 Eigenvalues --- 0.35281 0.35522 0.35541 0.35573 0.35703 Eigenvalues --- 0.35718 0.35853 0.36029 0.36112 0.36851 Eigenvalues --- 0.38905 0.41005 0.41224 0.41468 0.42164 Eigenvalues --- 0.42792 0.42870 0.43766 0.45093 0.45183 Eigenvalues --- 0.45612 0.46021 0.46433 0.46812 0.47503 Eigenvalues --- 0.48109 0.48359 0.49269 0.51050 0.52035 Eigenvalues --- 0.52707 0.53323 0.53778 0.54374 0.55165 Eigenvalues --- 0.59728 0.65256 1.30719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.48766735D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31150 0.20189 0.22883 0.25778 Iteration 1 RMS(Cart)= 0.00317464 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37950 0.00005 -0.00014 0.00036 0.00023 3.37973 R2 3.20604 0.00009 0.00024 -0.00013 0.00011 3.20615 R3 2.57334 -0.00014 -0.00009 -0.00012 -0.00021 2.57313 R4 2.61341 -0.00021 -0.00168 0.00182 0.00015 2.61355 R5 1.82399 -0.00011 -0.00006 -0.00008 -0.00014 1.82385 R6 2.68525 0.00015 0.00033 -0.00012 0.00021 2.68546 R7 2.57712 0.00007 0.00019 -0.00014 0.00005 2.57718 R8 2.49569 -0.00044 -0.00040 0.00007 -0.00033 2.49536 R9 2.57413 -0.00033 -0.00059 0.00043 -0.00016 2.57397 R10 2.49503 -0.00003 -0.00005 0.00000 -0.00005 2.49498 R11 2.55491 0.00021 0.00021 -0.00002 0.00018 2.55510 R12 2.73891 -0.00010 0.00014 -0.00038 -0.00024 2.73867 R13 2.53876 -0.00012 -0.00026 0.00011 -0.00016 2.53860 R14 2.53456 0.00020 0.00080 -0.00079 0.00001 2.53457 R15 2.18410 0.00006 0.00008 -0.00006 0.00001 2.18411 R16 2.03974 -0.00012 -0.00030 0.00014 -0.00016 2.03958 R17 2.03748 -0.00007 -0.00020 0.00011 -0.00009 2.03739 R18 2.94704 0.00004 0.00056 -0.00063 -0.00007 2.94697 R19 2.05256 -0.00004 -0.00010 0.00008 -0.00002 2.05254 R20 2.06189 -0.00000 -0.00006 0.00004 -0.00001 2.06188 R21 2.97494 0.00025 0.00160 -0.00134 0.00026 2.97520 R22 2.80237 0.00001 -0.00061 0.00082 0.00022 2.80258 R23 2.64701 -0.00000 -0.00020 0.00018 -0.00002 2.64699 R24 2.63825 0.00030 0.00053 -0.00012 0.00041 2.63866 R25 2.61913 0.00000 -0.00005 0.00007 0.00002 2.61916 R26 2.04335 -0.00002 -0.00019 0.00018 -0.00001 2.04334 R27 2.63525 0.00014 0.00023 0.00004 0.00027 2.63552 R28 2.60821 -0.00012 -0.00032 0.00016 -0.00016 2.60805 R29 2.05331 -0.00005 -0.00016 0.00008 -0.00008 2.05323 R30 2.57513 -0.00009 0.00021 -0.00046 -0.00025 2.57488 R31 2.61251 0.00007 0.00045 -0.00053 -0.00008 2.61243 R32 2.04687 -0.00004 -0.00010 0.00002 -0.00008 2.04680 R33 2.65199 -0.00012 -0.00044 0.00036 -0.00008 2.65191 R34 2.03926 -0.00005 -0.00013 0.00005 -0.00008 2.03917 R35 2.78812 0.00006 0.00013 -0.00005 0.00008 2.78820 R36 2.65143 0.00003 0.00017 -0.00015 0.00002 2.65145 R37 2.65215 0.00007 -0.00010 0.00030 0.00019 2.65234 R38 2.62105 -0.00001 0.00013 -0.00026 -0.00013 2.62092 R39 2.04610 -0.00007 -0.00027 0.00018 -0.00009 2.04601 R40 2.65003 0.00005 -0.00003 0.00014 0.00010 2.65013 R41 2.04576 -0.00005 -0.00018 0.00010 -0.00008 2.04568 R42 2.65109 0.00001 0.00003 0.00001 0.00004 2.65113 R43 2.70259 -0.00007 -0.00004 -0.00011 -0.00015 2.70244 R44 2.62017 -0.00006 0.00008 -0.00025 -0.00017 2.62000 R45 2.04604 -0.00005 -0.00019 0.00012 -0.00006 2.04598 R46 2.04428 -0.00005 -0.00009 -0.00003 -0.00011 2.04417 A1 1.55104 0.00000 0.00019 -0.00040 -0.00019 1.55084 A2 1.91805 -0.00004 -0.00036 0.00012 -0.00024 1.91781 A3 1.79615 -0.00045 -0.00198 0.00144 -0.00054 1.79561 A4 1.79277 -0.00053 -0.00195 0.00118 -0.00077 1.79200 A5 1.90764 0.00023 0.00082 -0.00044 0.00038 1.90802 A6 2.11409 -0.00020 -0.00049 0.00010 -0.00039 2.11370 A7 2.26138 -0.00003 -0.00033 0.00034 0.00001 2.26138 A8 1.96891 0.00004 0.00024 -0.00039 -0.00014 1.96877 A9 2.00308 0.00060 0.00243 -0.00159 0.00084 2.00393 A10 2.15439 -0.00029 -0.00127 0.00094 -0.00033 2.15406 A11 2.12568 -0.00031 -0.00116 0.00065 -0.00051 2.12518 A12 1.92512 0.00015 0.00068 -0.00058 0.00009 1.92521 A13 2.21267 -0.00010 -0.00033 0.00022 -0.00011 2.21256 A14 2.14540 -0.00005 -0.00035 0.00036 0.00001 2.14541 A15 1.97276 -0.00007 -0.00007 -0.00006 -0.00013 1.97263 A16 1.87677 0.00004 0.00003 0.00043 0.00046 1.87723 A17 1.90184 -0.00003 -0.00030 -0.00013 -0.00043 1.90141 A18 1.92416 0.00003 0.00032 -0.00005 0.00027 1.92444 A19 1.87784 0.00005 0.00015 -0.00012 0.00003 1.87787 A20 1.90998 -0.00004 -0.00015 -0.00009 -0.00023 1.90974 A21 1.82949 -0.00009 -0.00070 0.00033 -0.00037 1.82912 A22 1.95086 0.00006 -0.00028 0.00066 0.00038 1.95124 A23 1.94951 -0.00005 -0.00019 -0.00053 -0.00072 1.94879 A24 1.94452 0.00009 -0.00005 0.00082 0.00078 1.94530 A25 1.93328 0.00004 -0.00061 0.00095 0.00034 1.93362 A26 1.85815 -0.00005 0.00175 -0.00213 -0.00038 1.85777 A27 2.09704 -0.00008 -0.00108 0.00100 -0.00008 2.09697 A28 2.13107 0.00017 0.00085 -0.00049 0.00036 2.13143 A29 2.05413 -0.00009 0.00023 -0.00047 -0.00024 2.05388 A30 2.07834 0.00013 0.00081 -0.00065 0.00016 2.07850 A31 2.14031 -0.00003 -0.00092 0.00104 0.00012 2.14043 A32 2.06296 -0.00010 0.00021 -0.00050 -0.00029 2.06266 A33 2.06014 -0.00000 0.00014 -0.00023 -0.00009 2.06006 A34 2.08570 0.00007 0.00038 -0.00025 0.00013 2.08583 A35 2.13614 -0.00007 -0.00058 0.00054 -0.00005 2.13609 A36 2.05217 -0.00006 -0.00056 0.00047 -0.00009 2.05209 A37 2.08050 0.00001 0.00002 0.00004 0.00006 2.08056 A38 2.14881 0.00005 0.00053 -0.00052 0.00001 2.14882 A39 2.10721 0.00020 0.00169 -0.00154 0.00014 2.10735 A40 2.05601 0.00022 0.00160 -0.00138 0.00022 2.05623 A41 2.09121 -0.00011 -0.00012 -0.00025 -0.00036 2.09085 A42 2.13500 -0.00011 -0.00159 0.00169 0.00010 2.13510 A43 2.24234 -0.00003 0.00047 -0.00082 -0.00035 2.24199 A44 2.03795 0.00003 0.00023 -0.00003 0.00020 2.03815 A45 2.00287 -0.00001 -0.00070 0.00084 0.00015 2.00302 A46 1.95759 -0.00001 -0.00023 0.00039 0.00017 1.95776 A47 2.19585 -0.00000 0.00029 -0.00043 -0.00014 2.19570 A48 2.12871 0.00002 -0.00000 0.00001 0.00001 2.12872 A49 1.95173 0.00001 -0.00002 0.00008 0.00007 1.95180 A50 2.09809 -0.00001 -0.00028 0.00026 -0.00002 2.09807 A51 2.23332 0.00000 0.00029 -0.00036 -0.00007 2.23325 A52 1.99543 -0.00003 -0.00025 0.00032 0.00008 1.99551 A53 2.10157 0.00003 -0.00008 0.00017 0.00009 2.10166 A54 2.18611 0.00001 0.00031 -0.00047 -0.00017 2.18594 A55 2.12085 -0.00002 -0.00008 -0.00008 -0.00016 2.12069 A56 2.08701 0.00002 0.00003 0.00011 0.00013 2.08715 A57 2.07533 -0.00001 0.00005 -0.00003 0.00002 2.07535 A58 2.10819 -0.00002 -0.00001 -0.00002 -0.00003 2.10816 A59 2.10687 0.00001 -0.00006 0.00014 0.00008 2.10695 A60 2.06809 0.00001 0.00007 -0.00012 -0.00005 2.06804 A61 2.09167 -0.00000 -0.00017 0.00015 -0.00002 2.09165 A62 2.09899 -0.00001 0.00009 -0.00020 -0.00011 2.09888 A63 2.09253 0.00002 0.00008 0.00005 0.00013 2.09266 A64 2.09133 0.00003 0.00024 -0.00015 0.00009 2.09143 A65 2.09451 0.00014 -0.00001 0.00009 0.00008 2.09459 A66 2.09734 -0.00018 -0.00023 0.00005 -0.00017 2.09717 A67 2.09282 -0.00004 -0.00014 0.00005 -0.00009 2.09273 A68 2.09177 0.00003 0.00010 0.00003 0.00013 2.09190 A69 2.09859 0.00001 0.00004 -0.00008 -0.00004 2.09855 A70 2.10703 0.00003 0.00003 -0.00000 0.00003 2.10705 A71 2.08103 0.00000 0.00010 -0.00003 0.00007 2.08110 A72 2.09513 -0.00004 -0.00013 0.00003 -0.00010 2.09503 A73 3.15016 -0.00084 -0.00812 -0.00208 -0.01020 3.13996 A74 3.14143 0.00000 -0.00007 0.00048 0.00041 3.14184 D1 -0.00442 -0.00011 0.00039 -0.00299 -0.00260 -0.00702 D2 3.08880 -0.00004 0.00176 -0.00361 -0.00185 3.08696 D3 -0.00275 0.00010 -0.00098 0.00341 0.00243 -0.00032 D4 3.12914 0.00003 -0.00055 0.00159 0.00104 3.13018 D5 -2.82929 -0.00001 -0.00686 0.01039 0.00353 -2.82576 D6 -0.72054 0.00008 -0.00750 0.01195 0.00445 -0.71609 D7 1.35940 0.00003 -0.00560 0.00933 0.00373 1.36313 D8 0.00341 -0.00003 0.00008 -0.00056 -0.00048 0.00293 D9 3.13729 0.00001 0.00039 -0.00022 0.00017 3.13746 D10 -0.00338 0.00001 -0.00015 0.00026 0.00011 -0.00328 D11 3.13794 0.00002 0.00044 -0.00001 0.00043 3.13836 D12 -0.00027 -0.00002 -0.00012 -0.00041 -0.00053 -0.00080 D13 -3.12973 -0.00001 0.00005 -0.00042 -0.00037 -3.13011 D14 -0.00198 0.00003 0.00002 0.00061 0.00064 -0.00134 D15 -3.13600 -0.00001 -0.00028 0.00027 -0.00001 -3.13601 D16 0.00244 0.00001 0.00018 0.00009 0.00028 0.00272 D17 -3.13889 -0.00000 -0.00038 0.00035 -0.00003 -3.13892 D18 3.13056 -0.00000 -0.00000 0.00010 0.00010 3.13066 D19 -0.01077 -0.00001 -0.00057 0.00036 -0.00021 -0.01098 D20 1.77048 -0.00000 0.00272 -0.00353 -0.00080 1.76968 D21 -0.35731 -0.00003 0.00235 -0.00374 -0.00139 -0.35870 D22 -2.42594 0.00001 0.00267 -0.00381 -0.00114 -2.42708 D23 -1.35626 0.00000 0.00292 -0.00353 -0.00061 -1.35687 D24 2.79914 -0.00002 0.00255 -0.00374 -0.00120 2.79794 D25 0.73050 0.00001 0.00287 -0.00381 -0.00094 0.72956 D26 0.01074 0.00009 0.00033 0.00171 0.00204 0.01278 D27 -3.08462 0.00002 -0.00099 0.00231 0.00133 -3.08329 D28 -0.01316 -0.00001 -0.00111 0.00094 -0.00017 -0.01333 D29 -3.14152 -0.00002 -0.00008 -0.00053 -0.00061 3.14105 D30 1.13183 0.00004 0.00041 0.00070 0.00112 1.13295 D31 -0.98111 -0.00003 0.00121 -0.00074 0.00046 -0.98064 D32 -3.04608 -0.00005 -0.00055 0.00077 0.00022 -3.04586 D33 -3.05040 0.00007 0.00063 0.00119 0.00182 -3.04858 D34 1.11985 -0.00000 0.00142 -0.00026 0.00116 1.12101 D35 -0.94512 -0.00002 -0.00034 0.00126 0.00092 -0.94421 D36 -0.96869 0.00008 0.00073 0.00098 0.00171 -0.96698 D37 -3.08163 0.00001 0.00152 -0.00046 0.00105 -3.08057 D38 1.13659 -0.00001 -0.00024 0.00105 0.00081 1.13740 D39 -0.03768 -0.00003 -0.00507 0.00576 0.00069 -0.03699 D40 -3.13152 -0.00004 -0.00519 0.00486 -0.00034 -3.13185 D41 2.00275 -0.00004 -0.00615 0.00713 0.00098 2.00373 D42 -1.09109 -0.00005 -0.00628 0.00623 -0.00005 -1.09114 D43 -2.17088 0.00003 -0.00581 0.00742 0.00160 -2.16928 D44 1.01847 0.00002 -0.00594 0.00652 0.00058 1.01904 D45 0.10246 -0.00009 0.00343 -0.00697 -0.00354 0.09892 D46 -3.03158 -0.00007 0.00243 -0.00514 -0.00271 -3.03429 D47 -1.92992 0.00003 0.00480 -0.00766 -0.00285 -1.93278 D48 1.21922 0.00005 0.00380 -0.00582 -0.00202 1.21720 D49 2.23652 -0.00007 0.00412 -0.00788 -0.00376 2.23276 D50 -0.89752 -0.00005 0.00312 -0.00604 -0.00292 -0.90045 D51 -3.11494 -0.00000 0.00015 -0.00056 -0.00042 -3.11536 D52 -0.03481 0.00000 0.00203 -0.00277 -0.00074 -0.03555 D53 -0.01904 0.00002 0.00029 0.00030 0.00058 -0.01846 D54 3.06110 0.00002 0.00217 -0.00191 0.00026 3.06136 D55 0.06334 0.00005 0.00219 -0.00098 0.00121 0.06455 D56 -3.12566 -0.00001 -0.00039 0.00073 0.00033 -3.12533 D57 -3.03162 0.00003 0.00210 -0.00190 0.00020 -3.03141 D58 0.06256 -0.00002 -0.00048 -0.00019 -0.00067 0.06189 D59 -3.14067 0.00002 0.00102 -0.00122 -0.00020 -3.14087 D60 -0.05218 -0.00001 -0.00036 0.00012 -0.00023 -0.05241 D61 0.05965 0.00001 -0.00075 0.00084 0.00009 0.05974 D62 -3.13505 -0.00002 -0.00212 0.00218 0.00006 -3.13499 D63 -3.11546 -0.00002 -0.00092 0.00083 -0.00009 -3.11554 D64 0.08690 -0.00001 -0.00085 0.00108 0.00023 0.08713 D65 0.07999 0.00001 0.00048 -0.00053 -0.00005 0.07995 D66 -3.00084 0.00002 0.00055 -0.00028 0.00027 -3.00057 D67 -0.03610 -0.00001 -0.00064 0.00061 -0.00003 -0.03613 D68 3.04217 -0.00003 -0.00073 0.00037 -0.00036 3.04180 D69 3.05850 -0.00003 -0.00193 0.00146 -0.00048 3.05803 D70 -0.03475 0.00002 0.00066 -0.00026 0.00040 -0.03435 D71 0.06340 -0.00005 -0.00294 0.00264 -0.00031 0.06309 D72 -3.13100 0.00002 -0.00145 0.00197 0.00052 -3.13048 D73 -3.08562 -0.00007 -0.00195 0.00083 -0.00112 -3.08675 D74 0.00317 0.00000 -0.00046 0.00016 -0.00030 0.00286 D75 0.00961 -0.00007 0.00141 -0.00328 -0.00187 0.00774 D76 3.13724 -0.00006 0.00032 -0.00172 -0.00141 3.13583 D77 -3.12135 0.00000 0.00095 -0.00129 -0.00035 -3.12170 D78 0.00628 0.00001 -0.00015 0.00026 0.00012 0.00639 D79 -3.01542 -0.00000 0.00157 -0.00258 -0.00101 -3.01643 D80 0.12502 -0.00001 0.00124 -0.00222 -0.00097 0.12405 D81 0.14092 -0.00001 0.00273 -0.00423 -0.00150 0.13943 D82 -3.00182 -0.00002 0.00240 -0.00386 -0.00146 -3.00328 D83 -3.13975 -0.00000 -0.00034 0.00038 0.00004 -3.13971 D84 0.01155 -0.00000 -0.00031 0.00027 -0.00004 0.01151 D85 0.00298 0.00000 -0.00001 0.00002 0.00001 0.00299 D86 -3.12890 0.00000 0.00002 -0.00010 -0.00008 -3.12898 D87 3.13880 0.00000 0.00027 -0.00025 0.00002 3.13882 D88 -0.00075 0.00000 0.00038 -0.00040 -0.00002 -0.00077 D89 -0.00391 -0.00000 -0.00006 0.00011 0.00005 -0.00385 D90 3.13973 -0.00000 0.00006 -0.00004 0.00002 3.13974 D91 -0.00034 -0.00000 0.00004 -0.00007 -0.00002 -0.00036 D92 -3.13890 -0.00000 0.00007 -0.00014 -0.00007 -3.13896 D93 3.13176 0.00000 0.00001 0.00005 0.00006 3.13182 D94 -0.00680 0.00000 0.00004 -0.00003 0.00001 -0.00679 D95 -0.00144 -0.00000 -0.00000 -0.00001 -0.00002 -0.00146 D96 3.14122 0.00000 0.00016 -0.00025 -0.00008 3.14114 D97 3.13713 -0.00000 -0.00003 0.00006 0.00003 3.13716 D98 -0.00339 0.00000 0.00014 -0.00017 -0.00004 -0.00343 D99 0.00053 0.00000 -0.00006 0.00014 0.00008 0.00060 D100 -3.14137 0.00000 -0.00002 0.00003 0.00001 -3.14136 D101 3.14105 0.00000 -0.00023 0.00037 0.00014 3.14119 D102 -0.00085 0.00000 -0.00018 0.00026 0.00008 -0.00077 D103 0.00218 -0.00000 0.00010 -0.00019 -0.00010 0.00208 D104 -3.14147 -0.00000 -0.00002 -0.00004 -0.00006 -3.14153 D105 -3.13911 0.00000 0.00005 -0.00008 -0.00003 -3.13914 D106 0.00043 -0.00000 -0.00007 0.00007 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.020804 0.001800 NO RMS Displacement 0.003176 0.001200 NO Predicted change in Energy=-6.471121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108069 5.331822 7.714354 2 9 0 -0.394569 7.458893 1.435347 3 9 0 2.946146 10.186875 4.789262 4 8 0 2.683662 5.921400 5.018135 5 1 0 1.743769 5.733865 4.904424 6 7 0 5.286323 6.044685 1.654393 7 7 0 4.963455 8.111974 2.512648 8 7 0 4.775438 7.162596 3.471089 9 7 0 1.869504 7.716211 8.750908 10 7 0 -0.038016 9.154501 15.985459 11 6 0 5.265326 7.392528 1.447550 12 6 0 4.972101 5.938081 2.932514 13 6 0 4.406012 7.527509 4.824110 14 6 0 2.887995 7.324185 5.117764 15 6 0 1.992178 8.119484 4.096115 16 6 0 1.161633 7.429947 3.203498 17 6 0 0.405936 8.150858 2.292347 18 6 0 0.393600 9.545275 2.269449 19 6 0 1.243533 10.205976 3.133058 20 6 0 2.030322 9.512147 4.002631 21 6 0 2.539916 7.833579 6.466405 22 6 0 2.171557 7.114721 7.588316 23 6 0 1.684381 5.496422 9.348955 24 6 0 1.607213 6.843412 9.734951 25 6 0 1.256060 7.323416 11.085227 26 6 0 1.122690 6.438903 12.166199 27 6 0 0.789857 6.906136 13.428931 28 6 0 0.583472 8.278108 13.633372 29 6 0 0.716454 9.171406 12.559820 30 6 0 1.050479 8.694903 11.301407 31 6 0 0.239609 8.763742 14.933762 32 1 0 5.482847 7.851205 0.495089 33 1 0 4.876461 5.026211 3.499724 34 1 0 1.125239 6.350304 3.156254 35 1 0 -0.314513 10.058705 1.624859 36 1 0 2.566384 8.907572 6.604188 37 1 0 1.500735 4.621338 9.953047 38 1 0 1.286093 5.376666 12.035069 39 1 0 0.691584 6.216304 14.257388 40 1 0 0.557432 10.230721 12.717201 41 1 0 1.153628 9.381791 10.472142 42 1 0 4.681192 8.568116 4.969547 43 1 0 4.963813 6.903507 5.524094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086152 0.000000 3 F 5.729754 5.463608 0.000000 4 O 2.819309 4.967471 4.279668 0.000000 5 H 2.861828 4.425235 4.613922 0.965142 0.000000 6 N 6.879869 5.858369 5.697506 4.254857 4.817572 7 N 6.552879 5.504136 3.682081 4.034048 4.662872 8 N 5.335905 5.564261 3.772288 2.882611 3.645097 9 N 2.610875 7.662224 4.791448 4.221112 4.329081 10 N 9.361075 14.652918 11.632964 11.753411 11.733067 11 C 7.313522 5.660297 4.934978 4.645243 5.206006 12 C 5.606802 5.775424 5.060065 3.096296 3.788438 13 C 4.295939 5.876563 3.033917 2.362990 3.211097 14 C 3.364532 4.934934 2.882064 1.421085 1.970758 15 C 4.569042 3.634918 2.380045 2.481904 2.531057 16 C 5.064157 2.355624 3.646887 2.808059 2.471583 17 C 6.343688 1.361644 4.102757 4.193858 3.801921 18 C 7.095039 2.381161 3.643707 5.092360 4.826272 19 C 6.744855 3.621059 2.375345 4.897457 4.836089 20 C 5.590889 4.084960 1.383033 3.788346 3.894966 21 C 2.828897 5.836363 2.918190 2.403035 2.735404 22 C 1.788476 6.675514 4.227626 2.879600 3.048449 23 C 1.696622 8.414186 6.662073 4.464882 4.451265 24 C 2.572659 8.559754 6.118115 4.925160 4.958199 25 C 4.006887 9.790971 7.120040 6.388528 6.400535 26 C 4.692070 10.885478 8.472986 7.334797 7.322308 27 C 6.072276 12.064595 9.489822 8.677423 8.657447 28 C 6.785262 12.264563 9.351145 9.175357 9.165915 29 C 6.336997 11.310215 8.147655 8.444492 8.454416 30 C 5.029489 10.047639 6.944608 7.059682 7.083064 31 C 8.209085 13.576157 10.595355 10.600564 10.584436 32 H 8.357883 5.965066 5.507280 5.658404 6.156791 33 H 5.051781 6.161440 5.658752 2.813415 3.505383 34 H 4.772791 2.549570 4.549912 2.465612 1.954143 35 H 8.080487 2.607940 4.545521 6.133569 5.804853 36 H 3.772069 6.130484 2.252730 3.383273 3.693008 37 H 2.425982 9.175789 7.728460 5.238590 5.175459 38 H 4.398436 10.932265 8.854130 7.175465 7.154241 39 H 6.752779 12.927819 10.511608 9.456169 9.424318 40 H 7.171622 11.656310 8.280102 9.075610 9.092227 41 H 4.991853 9.367931 6.013020 6.637883 6.682449 42 H 4.962714 6.283653 2.379763 3.316262 4.082361 43 H 3.927175 6.763029 3.923196 2.533696 3.481485 6 7 8 9 10 6 N 0.000000 7 N 2.261533 0.000000 8 N 2.193425 1.362087 0.000000 9 N 8.051657 6.974600 6.052060 0.000000 10 N 15.601250 14.408963 13.555312 7.618795 0.000000 11 C 1.363784 1.320288 2.094652 8.060732 15.575005 12 C 1.320490 2.214086 1.352100 6.829463 14.346638 13 C 3.608437 2.448510 1.449242 4.678592 12.123210 14 C 4.402731 3.422686 2.509998 3.793513 11.402561 15 C 4.595453 3.366884 3.008792 4.673839 12.105761 16 C 4.618630 3.923810 3.633547 5.599713 12.953446 17 C 5.353608 4.563006 4.632347 6.636562 13.737020 18 C 6.047409 4.795526 5.130458 6.894424 13.728363 19 C 5.987232 4.313650 4.674482 6.176650 12.958865 20 C 5.304625 3.575444 3.652203 5.079112 12.165283 21 C 5.822229 4.645777 3.797327 2.383732 9.950023 22 C 6.786618 5.878062 4.871760 1.343371 8.919357 23 C 8.513570 8.020508 6.846903 2.306382 7.771189 24 C 8.914552 8.064445 7.026770 1.341237 6.864165 25 C 10.335318 9.373138 8.389695 2.445332 5.388857 26 C 11.313236 10.523388 9.458924 3.722024 4.827884 27 C 12.633291 11.748966 10.728897 4.868856 3.503763 28 C 13.061429 11.953341 11.049387 5.080164 2.585851 29 C 12.230635 10.959246 10.154590 4.237326 3.507779 30 C 10.864204 9.638127 8.805519 2.851962 4.830776 31 C 14.463895 13.305022 12.431022 6.479319 1.155783 32 H 2.155487 2.099598 3.135473 9.012936 16.496366 33 H 2.147213 3.240961 2.138964 6.622146 14.038819 34 H 4.434366 4.271957 3.752717 5.806874 13.183520 35 H 6.890761 5.695162 6.140327 7.812668 14.391694 36 H 6.332034 4.808287 4.212027 2.552134 9.739206 37 H 9.231698 8.918212 7.693988 3.340564 7.701125 38 H 11.144799 10.567943 9.418431 4.074256 5.624134 39 H 13.415534 12.640465 11.572276 5.827396 3.485907 40 H 12.738564 11.315256 10.615816 4.876041 3.492037 41 H 10.294083 8.915199 8.188839 2.499856 5.645205 42 H 4.210004 2.514774 2.056634 4.788530 11.998546 43 H 3.976956 3.244874 2.077846 4.543959 11.812088 11 12 13 14 15 11 C 0.000000 12 C 2.099170 0.000000 13 C 3.486803 2.534733 0.000000 14 C 4.373425 3.322665 1.559471 0.000000 15 C 4.272804 3.872006 2.589788 1.574406 0.000000 16 C 4.463748 4.101068 3.627932 2.579908 1.400726 17 C 4.990232 5.114300 4.774829 3.850583 2.402234 18 C 5.389207 5.866360 5.166926 4.389550 2.815145 19 C 5.189532 5.670747 4.476061 3.866269 2.416898 20 C 4.635350 4.751122 3.202736 2.601211 1.396317 21 C 5.728114 4.690077 2.504621 1.483062 2.449496 22 C 6.881685 5.559139 3.578270 2.580850 3.638295 23 C 8.879785 7.223219 5.657457 4.763652 5.879415 24 C 9.075480 7.642987 5.693648 4.815596 5.794224 25 C 10.438572 9.066137 7.011807 6.186584 7.072713 26 C 11.530839 10.016473 8.116128 7.319867 8.288945 27 C 12.799214 11.340329 9.354444 8.582100 9.487847 28 C 13.084275 11.800176 9.632150 8.873352 9.642038 29 C 12.138335 11.011355 8.726766 7.969442 8.623706 30 C 10.796278 9.644562 7.387679 6.594905 7.289317 31 C 14.457385 13.206469 11.004193 10.268403 10.997325 32 H 1.079298 3.140374 4.472670 5.327301 5.022363 33 H 3.156278 1.078138 2.869113 3.442780 4.271195 34 H 4.598502 3.875350 3.864068 2.811277 2.182870 35 H 6.186642 6.829187 6.239032 5.471201 3.897244 36 H 6.014196 5.299674 2.908176 2.195450 2.690952 37 H 9.705416 7.941793 6.572097 5.710502 6.839751 38 H 11.488845 9.836583 8.146040 7.362611 8.429033 39 H 13.652639 12.110037 10.222669 9.464900 10.419458 40 H 12.538924 11.560976 9.188025 8.463505 8.991047 41 H 10.114667 9.126109 6.776181 5.992590 6.553648 42 H 3.758680 3.339343 1.086158 2.187439 2.862682 43 H 4.116827 2.765575 1.091100 2.156640 3.514020 16 17 18 19 20 16 C 0.000000 17 C 1.385997 0.000000 18 C 2.436583 1.394659 0.000000 19 C 2.778131 2.373157 1.380121 0.000000 20 C 2.393489 2.723382 2.384089 1.362569 0.000000 21 C 3.564988 4.698648 5.015079 4.291862 3.024476 22 C 4.510647 5.677877 6.112206 5.501491 4.315638 23 C 6.463623 7.646972 8.257042 7.810994 6.695439 24 C 6.572857 7.651460 8.031603 7.417823 6.337244 25 C 7.883014 8.872548 9.132275 8.458504 7.453401 26 C 9.017410 10.046765 10.398403 9.787905 8.769975 27 C 10.245588 11.212503 11.474150 10.821264 9.858254 28 C 10.480264 11.343129 11.435931 10.696212 9.816690 29 C 9.527414 10.322739 10.302221 9.497999 8.664170 30 C 8.196866 9.048458 9.095653 8.309184 7.409461 31 C 11.841801 12.657357 12.689340 11.930822 11.102090 32 H 5.117209 5.393973 5.649660 5.520472 5.194372 33 H 4.434595 5.586302 6.483175 6.337395 5.336388 34 H 1.081288 2.122670 3.395520 3.857556 3.395994 35 H 3.403157 2.145802 1.086522 2.173444 3.383900 36 H 3.965021 4.881815 4.890564 3.935039 2.724146 37 H 7.318448 8.505435 9.192855 8.818536 7.720617 38 H 9.067971 10.168159 10.655571 10.127678 9.065106 39 H 11.130245 12.123791 12.445141 11.831012 10.854254 40 H 9.935790 10.631385 10.471495 9.608701 8.867327 41 H 7.526151 8.305618 8.239451 7.385764 6.529943 42 H 4.098982 5.061553 5.160312 4.227621 2.975438 43 H 4.485407 5.724886 6.201492 5.519406 4.210133 21 22 23 24 25 21 C 0.000000 22 C 1.382436 0.000000 23 C 3.808325 2.440509 0.000000 24 C 3.540305 2.236098 1.403328 0.000000 25 C 4.821003 3.620783 2.556561 1.475451 0.000000 26 C 6.036663 4.744878 3.023347 2.511843 1.403086 27 C 7.238758 6.005446 4.408363 3.783846 2.425782 28 C 7.442493 6.357530 5.225515 4.278327 2.803009 29 C 6.499577 5.573430 4.975143 3.767345 2.425009 30 C 5.132012 4.188178 3.800551 2.488324 1.403558 31 C 8.823421 7.772212 6.629693 5.708384 4.233077 32 H 6.657159 7.862628 9.917878 10.070315 11.414697 33 H 4.705523 5.328692 6.680118 7.271056 8.713455 34 H 3.893394 4.617606 6.276249 6.614735 7.989535 35 H 6.044792 7.100028 9.190847 8.933350 9.972315 36 H 1.083118 2.082957 4.466276 3.870716 4.930133 37 H 4.853356 3.501273 1.079085 2.235289 2.939884 38 H 6.214380 4.855770 2.718121 2.746817 2.166319 39 H 8.168924 6.890137 5.059307 4.656616 3.406895 40 H 6.982047 6.214524 5.918503 4.633542 3.406442 41 H 4.512725 3.806867 4.079135 2.681895 2.150180 42 H 2.713889 3.907503 6.131509 5.927312 7.119154 43 H 2.761931 3.478838 5.231073 5.385322 6.697010 26 27 28 29 30 26 C 0.000000 27 C 1.386931 0.000000 28 C 2.413717 1.402390 0.000000 29 C 2.790437 2.427384 1.402919 0.000000 30 C 2.417150 2.791768 2.414513 1.386445 0.000000 31 C 3.720769 2.453160 1.430069 2.455438 3.722399 32 H 12.538755 13.791359 14.028564 13.039140 11.710433 33 H 9.549569 10.900623 11.475862 10.796927 9.432057 34 H 9.010381 10.293169 10.666769 9.826127 8.476217 35 H 11.237809 12.267617 12.172974 11.019235 9.867054 36 H 6.254163 7.330683 7.330593 6.241907 4.940351 37 H 2.888685 4.219884 5.268599 5.302215 4.314480 38 H 1.082702 2.127999 3.386239 3.872971 3.406534 39 H 2.146736 1.082528 2.156877 3.408076 3.874284 40 H 3.873113 3.407851 2.157022 1.082684 2.146230 41 H 3.395788 3.873474 3.396553 2.143311 1.081728 42 H 8.305919 9.458639 9.588393 8.584600 7.300042 43 H 7.686848 8.939147 9.318653 8.525542 7.204209 31 32 33 34 35 31 C 0.000000 32 H 15.388293 0.000000 33 H 12.892120 4.168469 0.000000 34 H 12.054822 5.321959 3.992851 0.000000 35 H 13.383231 6.305459 7.469091 4.262663 0.000000 36 H 8.649647 6.851479 5.480795 4.528219 5.866718 37 H 6.599809 10.758356 7.294163 7.023298 10.110331 38 H 4.579284 12.526262 9.266373 8.933488 11.526314 39 H 2.674174 14.663900 11.604173 11.110409 13.242245 40 H 2.676973 13.390363 11.432533 10.334009 11.127889 41 H 4.596028 10.983006 9.024698 7.919150 8.993779 42 H 10.911074 4.601889 3.839739 4.566347 6.194018 43 H 10.692074 5.143775 2.762235 4.543936 7.281486 36 37 38 39 40 36 H 0.000000 37 H 5.542767 0.000000 38 H 6.603099 2.225176 0.000000 39 H 8.326420 4.661115 2.448904 0.000000 40 H 6.569288 6.324203 4.955613 4.301827 0.000000 41 H 4.145097 4.801235 4.301316 4.955994 2.473140 42 H 2.694382 7.108279 8.463667 10.378438 8.932849 43 H 3.306138 6.067687 7.632147 9.746517 9.067928 41 42 43 41 H 0.000000 42 H 6.586678 0.000000 43 H 6.718823 1.777166 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): 0.3075533 0.0579502 0.0547676 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 2788.0102372817 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-44928.chk" B after Tr= -0.000290 -0.000028 -0.000279 Rot= 1.000000 -0.000012 -0.000018 -0.000027 Ang= -0.00 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3235 1148. EnCoef did 10 forward-backward iterations Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550500 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000025016 -0.000003200 0.000010427 2 9 0.000032608 0.000029619 0.000075913 3 9 -0.000162897 -0.000114963 -0.000170976 4 8 -0.000060014 -0.000122350 0.000075770 5 1 0.000050278 -0.000003503 -0.000064650 6 7 0.000039962 -0.000232915 -0.000098432 7 7 0.000001530 0.000172051 0.000052563 8 7 0.000002134 0.000080492 -0.000105911 9 7 0.000033550 0.000001427 -0.000219607 10 7 -0.000024050 0.000035091 0.000030754 11 6 -0.000091899 -0.000108255 0.000309704 12 6 0.000047969 0.000089488 -0.000184018 13 6 -0.000023059 0.000018770 0.000001101 14 6 0.000076308 0.000100577 0.000030277 15 6 -0.000142072 -0.000060727 -0.000054874 16 6 0.000052120 0.000131778 0.000022241 17 6 -0.000050751 -0.000179426 -0.000196364 18 6 0.000012458 0.000185833 0.000025866 19 6 -0.000043592 -0.000200423 -0.000054766 20 6 0.000242774 0.000294257 0.000323931 21 6 0.000055023 -0.000004122 -0.000170338 22 6 -0.000011840 0.000077476 0.000092878 23 6 -0.000051751 0.000085853 0.000077214 24 6 -0.000008682 -0.000210449 0.000171228 25 6 -0.000017356 0.000048712 -0.000018053 26 6 0.000010108 -0.000042748 -0.000012251 27 6 -0.000013723 0.000000959 0.000080706 28 6 -0.000018081 0.000005517 -0.000000398 29 6 -0.000012135 0.000033466 0.000015818 30 6 0.000031461 -0.000042162 -0.000025418 31 6 0.000045647 -0.000068425 -0.000028262 32 1 -0.000013284 -0.000023566 0.000033056 33 1 0.000009869 0.000028383 -0.000015207 34 1 -0.000040836 0.000011971 -0.000026100 35 1 -0.000014870 -0.000033442 0.000020678 36 1 0.000003393 0.000008649 0.000007250 37 1 0.000000049 0.000009354 -0.000023286 38 1 -0.000010706 0.000040917 0.000008215 39 1 0.000000445 0.000018759 -0.000010250 40 1 0.000005680 -0.000023961 -0.000000748 41 1 -0.000001512 -0.000004342 -0.000000487 42 1 0.000029151 -0.000031859 0.000008019 43 1 0.000005579 0.000001439 0.000006787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323931 RMS 0.000091497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261413 RMS 0.000055413 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= -7.39D-06 DEPred=-6.47D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.7437D-01 4.9945D-02 Trust test= 1.14D+00 RLast= 1.66D-02 DXMaxT set to 1.04D-01 ITU= 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00243 0.00406 0.00851 0.01056 0.01085 Eigenvalues --- 0.01167 0.01457 0.01510 0.01611 0.01694 Eigenvalues --- 0.01756 0.01763 0.01784 0.01975 0.02048 Eigenvalues --- 0.02055 0.02109 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02167 0.02183 0.02189 0.02192 Eigenvalues --- 0.02203 0.02236 0.02253 0.02289 0.02294 Eigenvalues --- 0.02398 0.02452 0.02481 0.02501 0.03097 Eigenvalues --- 0.04017 0.04661 0.05426 0.06298 0.07150 Eigenvalues --- 0.07410 0.08534 0.09512 0.12900 0.14138 Eigenvalues --- 0.15816 0.15976 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16015 0.16096 Eigenvalues --- 0.16262 0.17239 0.20098 0.22040 0.22075 Eigenvalues --- 0.22643 0.22959 0.23471 0.23649 0.23729 Eigenvalues --- 0.23831 0.23963 0.24779 0.24934 0.24952 Eigenvalues --- 0.24973 0.24997 0.25013 0.25296 0.25779 Eigenvalues --- 0.26108 0.26394 0.26994 0.28549 0.33455 Eigenvalues --- 0.33894 0.34557 0.34621 0.35140 0.35156 Eigenvalues --- 0.35310 0.35518 0.35529 0.35547 0.35698 Eigenvalues --- 0.35709 0.35888 0.36025 0.36118 0.36550 Eigenvalues --- 0.38723 0.40754 0.41080 0.41449 0.42188 Eigenvalues --- 0.42856 0.42892 0.43820 0.45167 0.45314 Eigenvalues --- 0.45476 0.46194 0.46419 0.46602 0.47527 Eigenvalues --- 0.48077 0.48661 0.50230 0.51081 0.51955 Eigenvalues --- 0.52669 0.53210 0.54238 0.54360 0.55000 Eigenvalues --- 0.59688 0.64505 1.30717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.23342878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31935 -0.29611 -0.00932 0.02783 -0.04175 Iteration 1 RMS(Cart)= 0.00353638 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37973 0.00002 0.00005 0.00026 0.00031 3.38004 R2 3.20615 0.00007 -0.00000 0.00042 0.00042 3.20657 R3 2.57313 -0.00008 -0.00003 -0.00036 -0.00039 2.57274 R4 2.61355 -0.00026 0.00019 -0.00070 -0.00051 2.61304 R5 1.82385 -0.00004 -0.00004 -0.00004 -0.00008 1.82377 R6 2.68546 0.00013 0.00002 0.00042 0.00045 2.68591 R7 2.57718 0.00003 0.00000 0.00004 0.00004 2.57722 R8 2.49536 -0.00015 -0.00007 -0.00018 -0.00026 2.49511 R9 2.57397 -0.00014 -0.00002 -0.00006 -0.00009 2.57388 R10 2.49498 0.00000 -0.00001 -0.00002 -0.00003 2.49495 R11 2.55510 0.00008 0.00004 0.00015 0.00019 2.55529 R12 2.73867 0.00000 -0.00007 -0.00008 -0.00016 2.73851 R13 2.53860 -0.00006 -0.00001 -0.00021 -0.00022 2.53838 R14 2.53457 0.00021 -0.00006 0.00041 0.00035 2.53492 R15 2.18411 0.00005 -0.00000 0.00002 0.00002 2.18413 R16 2.03958 -0.00004 -0.00003 -0.00006 -0.00009 2.03949 R17 2.03739 -0.00003 -0.00002 -0.00005 -0.00006 2.03732 R18 2.94697 0.00001 -0.00005 -0.00008 -0.00013 2.94685 R19 2.05254 -0.00002 -0.00000 0.00000 -0.00000 2.05254 R20 2.06188 0.00001 0.00000 0.00004 0.00004 2.06192 R21 2.97520 0.00012 -0.00003 0.00030 0.00027 2.97547 R22 2.80258 -0.00003 0.00010 -0.00003 0.00007 2.80265 R23 2.64699 0.00002 0.00002 -0.00000 0.00001 2.64700 R24 2.63866 0.00007 0.00008 0.00015 0.00023 2.63888 R25 2.61916 -0.00000 0.00001 0.00004 0.00004 2.61920 R26 2.04334 -0.00001 0.00001 0.00002 0.00002 2.04336 R27 2.63552 0.00005 0.00005 0.00023 0.00028 2.63580 R28 2.60805 -0.00004 0.00000 -0.00032 -0.00032 2.60773 R29 2.05323 -0.00002 -0.00001 -0.00004 -0.00005 2.05318 R30 2.57488 0.00002 -0.00007 -0.00011 -0.00018 2.57470 R31 2.61243 0.00014 -0.00006 0.00029 0.00023 2.61265 R32 2.04680 0.00001 -0.00001 0.00000 -0.00001 2.04679 R33 2.65191 -0.00010 0.00002 -0.00036 -0.00034 2.65157 R34 2.03917 -0.00002 -0.00001 -0.00004 -0.00005 2.03912 R35 2.78820 0.00004 0.00002 0.00009 0.00010 2.78830 R36 2.65145 0.00004 -0.00001 0.00007 0.00006 2.65151 R37 2.65234 -0.00004 0.00006 -0.00003 0.00003 2.65237 R38 2.62092 0.00005 -0.00004 0.00005 0.00001 2.62093 R39 2.04601 -0.00004 -0.00001 -0.00007 -0.00008 2.04593 R40 2.65013 -0.00003 0.00003 -0.00002 0.00001 2.65014 R41 2.04568 -0.00002 -0.00001 -0.00003 -0.00004 2.04564 R42 2.65113 0.00001 0.00001 0.00002 0.00003 2.65116 R43 2.70244 -0.00001 -0.00004 -0.00006 -0.00009 2.70234 R44 2.62000 0.00003 -0.00005 0.00003 -0.00002 2.61998 R45 2.04598 -0.00002 -0.00001 -0.00003 -0.00004 2.04594 R46 2.04417 -0.00000 -0.00002 -0.00000 -0.00003 2.04414 A1 1.55084 0.00007 -0.00006 0.00007 0.00001 1.55086 A2 1.91781 0.00003 -0.00003 0.00006 0.00003 1.91784 A3 1.79561 -0.00023 -0.00007 -0.00049 -0.00056 1.79505 A4 1.79200 -0.00019 -0.00013 -0.00033 -0.00046 1.79154 A5 1.90802 0.00005 0.00007 -0.00003 0.00004 1.90806 A6 2.11370 -0.00003 -0.00009 -0.00006 -0.00016 2.11354 A7 2.26138 -0.00001 0.00002 0.00009 0.00011 2.26150 A8 1.96877 0.00009 -0.00005 0.00030 0.00025 1.96903 A9 2.00393 0.00026 0.00013 0.00054 0.00066 2.00459 A10 2.15406 -0.00014 -0.00003 -0.00031 -0.00034 2.15372 A11 2.12518 -0.00012 -0.00009 -0.00023 -0.00032 2.12485 A12 1.92521 0.00012 -0.00000 0.00032 0.00031 1.92553 A13 2.21256 -0.00006 -0.00002 -0.00010 -0.00012 2.21244 A14 2.14541 -0.00006 0.00003 -0.00022 -0.00019 2.14522 A15 1.97263 -0.00003 -0.00005 0.00004 -0.00001 1.97262 A16 1.87723 -0.00000 0.00010 -0.00006 0.00004 1.87728 A17 1.90141 0.00001 -0.00008 0.00017 0.00009 1.90150 A18 1.92444 0.00003 0.00004 0.00011 0.00015 1.92459 A19 1.87787 0.00001 0.00003 0.00000 0.00003 1.87790 A20 1.90974 -0.00002 -0.00005 -0.00027 -0.00032 1.90943 A21 1.82912 -0.00003 -0.00005 0.00001 -0.00003 1.82909 A22 1.95124 0.00001 0.00017 0.00003 0.00019 1.95143 A23 1.94879 0.00004 -0.00021 0.00019 -0.00002 1.94877 A24 1.94530 0.00005 0.00023 -0.00006 0.00017 1.94547 A25 1.93362 -0.00001 0.00012 0.00001 0.00013 1.93375 A26 1.85777 -0.00006 -0.00024 -0.00017 -0.00041 1.85736 A27 2.09697 0.00005 0.00007 0.00014 0.00021 2.09718 A28 2.13143 -0.00003 0.00005 -0.00023 -0.00018 2.13124 A29 2.05388 -0.00001 -0.00010 0.00007 -0.00003 2.05385 A30 2.07850 0.00010 -0.00001 0.00045 0.00044 2.07894 A31 2.14043 -0.00000 0.00011 -0.00000 0.00011 2.14054 A32 2.06266 -0.00010 -0.00011 -0.00045 -0.00055 2.06211 A33 2.06006 0.00002 -0.00004 0.00011 0.00007 2.06013 A34 2.08583 0.00006 0.00001 0.00025 0.00025 2.08608 A35 2.13609 -0.00008 0.00003 -0.00041 -0.00037 2.13572 A36 2.05209 -0.00004 0.00004 -0.00040 -0.00036 2.05173 A37 2.08056 -0.00001 -0.00000 0.00007 0.00007 2.08063 A38 2.14882 0.00005 -0.00004 0.00031 0.00027 2.14909 A39 2.10735 0.00016 -0.00013 0.00110 0.00097 2.10832 A40 2.05623 0.00009 -0.00007 0.00044 0.00037 2.05660 A41 2.09085 0.00004 -0.00012 0.00041 0.00029 2.09114 A42 2.13510 -0.00013 0.00018 -0.00088 -0.00070 2.13440 A43 2.24199 0.00017 -0.00013 0.00058 0.00044 2.24244 A44 2.03815 -0.00008 0.00003 -0.00018 -0.00015 2.03800 A45 2.00302 -0.00009 0.00010 -0.00040 -0.00030 2.00272 A46 1.95776 -0.00009 0.00005 -0.00024 -0.00019 1.95757 A47 2.19570 0.00010 -0.00005 0.00031 0.00026 2.19596 A48 2.12872 -0.00001 0.00002 -0.00006 -0.00004 2.12867 A49 1.95180 -0.00001 0.00002 -0.00002 -0.00000 1.95180 A50 2.09807 -0.00001 0.00001 -0.00006 -0.00005 2.09802 A51 2.23325 0.00002 -0.00005 0.00010 0.00005 2.23330 A52 1.99551 -0.00006 0.00003 -0.00010 -0.00008 1.99543 A53 2.10166 -0.00000 0.00004 -0.00011 -0.00007 2.10159 A54 2.18594 0.00006 -0.00006 0.00020 0.00014 2.18608 A55 2.12069 0.00004 -0.00003 0.00014 0.00011 2.12080 A56 2.08715 -0.00002 0.00003 -0.00004 -0.00001 2.08714 A57 2.07535 -0.00002 0.00000 -0.00010 -0.00010 2.07525 A58 2.10816 0.00002 -0.00001 0.00008 0.00007 2.10823 A59 2.10695 -0.00000 0.00003 -0.00002 0.00001 2.10696 A60 2.06804 -0.00001 -0.00002 -0.00006 -0.00008 2.06796 A61 2.09165 -0.00001 0.00000 -0.00002 -0.00001 2.09164 A62 2.09888 0.00002 -0.00003 0.00005 0.00001 2.09889 A63 2.09266 -0.00000 0.00003 -0.00003 -0.00000 2.09266 A64 2.09143 0.00000 0.00001 -0.00005 -0.00004 2.09138 A65 2.09459 -0.00002 0.00003 -0.00003 -0.00000 2.09459 A66 2.09717 0.00001 -0.00004 0.00008 0.00005 2.09721 A67 2.09273 0.00001 -0.00002 0.00006 0.00004 2.09277 A68 2.09190 -0.00001 0.00003 -0.00003 -0.00000 2.09190 A69 2.09855 -0.00000 -0.00001 -0.00002 -0.00004 2.09851 A70 2.10705 0.00001 0.00001 0.00004 0.00004 2.10710 A71 2.08110 -0.00001 0.00001 -0.00006 -0.00004 2.08105 A72 2.09503 -0.00000 -0.00002 0.00002 0.00000 2.09504 A73 3.13996 0.00005 -0.00270 0.00282 0.00012 3.14008 A74 3.14184 -0.00002 0.00017 -0.00141 -0.00124 3.14060 D1 -0.00702 0.00001 -0.00158 0.00184 0.00025 -0.00677 D2 3.08696 0.00003 -0.00114 0.00188 0.00074 3.08770 D3 -0.00032 -0.00002 0.00159 -0.00197 -0.00038 -0.00070 D4 3.13018 -0.00001 0.00058 -0.00069 -0.00011 3.13007 D5 -2.82576 0.00002 0.00138 0.00339 0.00477 -2.82099 D6 -0.71609 0.00007 0.00172 0.00334 0.00506 -0.71103 D7 1.36313 0.00003 0.00138 0.00327 0.00465 1.36779 D8 0.00293 0.00001 -0.00028 0.00046 0.00019 0.00312 D9 3.13746 0.00000 0.00004 -0.00005 -0.00001 3.13746 D10 -0.00328 0.00000 0.00011 -0.00002 0.00009 -0.00318 D11 3.13836 -0.00000 0.00013 -0.00010 0.00003 3.13839 D12 -0.00080 0.00001 -0.00022 0.00063 0.00041 -0.00039 D13 -3.13011 0.00001 -0.00018 0.00070 0.00053 -3.12958 D14 -0.00134 -0.00001 0.00031 -0.00069 -0.00037 -0.00172 D15 -3.13601 -0.00001 0.00000 -0.00018 -0.00018 -3.13619 D16 0.00272 -0.00001 0.00007 -0.00040 -0.00033 0.00239 D17 -3.13892 -0.00001 0.00006 -0.00032 -0.00026 -3.13919 D18 3.13066 -0.00001 0.00002 -0.00048 -0.00046 3.13020 D19 -0.01098 -0.00001 0.00000 -0.00040 -0.00039 -0.01137 D20 1.76968 -0.00000 -0.00050 -0.00064 -0.00114 1.76854 D21 -0.35870 -0.00002 -0.00059 -0.00076 -0.00135 -0.36005 D22 -2.42708 -0.00000 -0.00055 -0.00050 -0.00105 -2.42812 D23 -1.35687 -0.00000 -0.00044 -0.00055 -0.00099 -1.35787 D24 2.79794 -0.00002 -0.00054 -0.00067 -0.00121 2.79673 D25 0.72956 -0.00000 -0.00049 -0.00041 -0.00090 0.72866 D26 0.01278 -0.00001 0.00113 -0.00118 -0.00005 0.01273 D27 -3.08329 -0.00002 0.00071 -0.00123 -0.00052 -3.08382 D28 -0.01333 -0.00001 0.00010 -0.00035 -0.00026 -0.01358 D29 3.14105 0.00000 -0.00032 0.00037 0.00005 3.14110 D30 1.13295 0.00001 0.00084 0.00155 0.00240 1.13535 D31 -0.98064 -0.00002 0.00055 0.00155 0.00209 -0.97855 D32 -3.04586 0.00003 0.00063 0.00179 0.00242 -3.04344 D33 -3.04858 0.00000 0.00097 0.00158 0.00255 -3.04603 D34 1.12101 -0.00002 0.00068 0.00157 0.00225 1.12326 D35 -0.94421 0.00003 0.00076 0.00182 0.00257 -0.94163 D36 -0.96698 0.00000 0.00096 0.00132 0.00228 -0.96470 D37 -3.08057 -0.00002 0.00066 0.00131 0.00197 -3.07860 D38 1.13740 0.00003 0.00074 0.00156 0.00230 1.13969 D39 -0.03699 -0.00001 0.00056 -0.00223 -0.00167 -0.03866 D40 -3.13185 -0.00001 0.00031 -0.00184 -0.00153 -3.13339 D41 2.00373 -0.00002 0.00075 -0.00224 -0.00148 2.00225 D42 -1.09114 -0.00002 0.00050 -0.00185 -0.00134 -1.09248 D43 -2.16928 -0.00004 0.00087 -0.00237 -0.00149 -2.17077 D44 1.01904 -0.00004 0.00062 -0.00198 -0.00135 1.01769 D45 0.09892 -0.00002 -0.00149 0.00004 -0.00145 0.09747 D46 -3.03429 -0.00001 -0.00110 0.00021 -0.00089 -3.03518 D47 -1.93278 0.00000 -0.00137 -0.00011 -0.00148 -1.93426 D48 1.21720 0.00001 -0.00098 0.00006 -0.00092 1.21628 D49 2.23276 -0.00001 -0.00157 0.00007 -0.00150 2.23126 D50 -0.90045 -0.00001 -0.00118 0.00024 -0.00094 -0.90139 D51 -3.11536 0.00000 -0.00010 0.00008 -0.00002 -3.11538 D52 -0.03555 0.00001 -0.00030 0.00014 -0.00016 -0.03571 D53 -0.01846 0.00000 0.00014 -0.00030 -0.00016 -0.01862 D54 3.06136 0.00001 -0.00006 -0.00024 -0.00030 3.06106 D55 0.06455 0.00002 0.00021 0.00101 0.00123 0.06578 D56 -3.12533 0.00000 0.00008 0.00016 0.00025 -3.12508 D57 -3.03141 0.00002 -0.00003 0.00139 0.00136 -3.03006 D58 0.06189 0.00000 -0.00016 0.00054 0.00038 0.06227 D59 -3.14087 0.00002 -0.00007 0.00067 0.00060 -3.14027 D60 -0.05241 -0.00001 -0.00004 -0.00039 -0.00044 -0.05285 D61 0.05974 0.00001 0.00011 0.00060 0.00071 0.06045 D62 -3.13499 -0.00002 0.00014 -0.00047 -0.00033 -3.13532 D63 -3.11554 -0.00002 0.00001 -0.00030 -0.00029 -3.11584 D64 0.08713 -0.00001 0.00008 -0.00001 0.00007 0.08720 D65 0.07995 0.00002 -0.00003 0.00079 0.00076 0.08071 D66 -3.00057 0.00003 0.00005 0.00107 0.00112 -2.99944 D67 -0.03613 -0.00001 0.00000 -0.00054 -0.00054 -0.03667 D68 3.04180 -0.00003 -0.00008 -0.00085 -0.00092 3.04088 D69 3.05803 -0.00001 -0.00004 -0.00099 -0.00103 3.05700 D70 -0.03435 0.00000 0.00009 -0.00012 -0.00003 -0.03438 D71 0.06309 0.00000 -0.00009 0.00027 0.00018 0.06327 D72 -3.13048 0.00001 0.00039 0.00032 0.00071 -3.12977 D73 -3.08675 -0.00000 -0.00047 0.00010 -0.00037 -3.08712 D74 0.00286 0.00001 0.00001 0.00015 0.00016 0.00302 D75 0.00774 0.00002 -0.00134 0.00179 0.00045 0.00819 D76 3.13583 0.00001 -0.00090 0.00103 0.00013 3.13596 D77 -3.12170 0.00001 -0.00024 0.00039 0.00015 -3.12154 D78 0.00639 -0.00000 0.00021 -0.00038 -0.00017 0.00622 D79 -3.01643 -0.00001 -0.00027 -0.00109 -0.00136 -3.01779 D80 0.12405 -0.00002 -0.00027 -0.00119 -0.00146 0.12259 D81 0.13943 -0.00000 -0.00074 -0.00028 -0.00102 0.13840 D82 -3.00328 -0.00000 -0.00074 -0.00038 -0.00112 -3.00440 D83 -3.13971 -0.00000 0.00002 -0.00004 -0.00002 -3.13973 D84 0.01151 -0.00000 -0.00001 -0.00008 -0.00009 0.01142 D85 0.00299 0.00000 0.00002 0.00006 0.00008 0.00306 D86 -3.12898 -0.00000 -0.00001 0.00002 0.00001 -3.12897 D87 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D88 -0.00077 0.00000 -0.00001 0.00005 0.00004 -0.00072 D89 -0.00385 -0.00000 0.00001 -0.00010 -0.00009 -0.00394 D90 3.13974 -0.00000 -0.00001 -0.00005 -0.00005 3.13969 D91 -0.00036 0.00000 -0.00002 0.00001 -0.00001 -0.00037 D92 -3.13896 -0.00000 -0.00003 -0.00001 -0.00004 -3.13900 D93 3.13182 0.00000 0.00001 0.00004 0.00005 3.13187 D94 -0.00679 0.00000 -0.00000 0.00003 0.00003 -0.00676 D95 -0.00146 -0.00000 -0.00001 -0.00004 -0.00004 -0.00150 D96 3.14114 0.00000 -0.00003 0.00006 0.00003 3.14117 D97 3.13716 -0.00000 0.00000 -0.00002 -0.00002 3.13714 D98 -0.00343 0.00000 -0.00002 0.00008 0.00006 -0.00338 D99 0.00060 -0.00000 0.00003 -0.00000 0.00003 0.00063 D100 -3.14136 0.00000 0.00001 0.00008 0.00009 -3.14127 D101 3.14119 -0.00000 0.00006 -0.00010 -0.00004 3.14115 D102 -0.00077 -0.00000 0.00003 -0.00002 0.00001 -0.00076 D103 0.00208 0.00000 -0.00003 0.00007 0.00004 0.00212 D104 -3.14153 0.00000 -0.00002 0.00002 0.00000 -3.14153 D105 -3.13914 -0.00000 -0.00001 -0.00001 -0.00002 -3.13916 D106 0.00043 -0.00000 0.00000 -0.00006 -0.00006 0.00038 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.014624 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-1.616016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107467 5.329792 7.715602 2 9 0 -0.393465 7.457384 1.436308 3 9 0 2.945906 10.185277 4.791648 4 8 0 2.685801 5.918916 5.018515 5 1 0 1.746403 5.731435 4.901042 6 7 0 5.284730 6.049758 1.649597 7 7 0 4.961888 8.115435 2.513007 8 7 0 4.775781 7.163770 3.469486 9 7 0 1.871066 7.714659 8.751275 10 7 0 -0.040232 9.158510 15.983840 11 6 0 5.262328 7.398110 1.446096 12 6 0 4.972622 5.940513 2.927873 13 6 0 4.407722 7.525521 4.823640 14 6 0 2.889973 7.321963 5.118157 15 6 0 1.993149 8.117544 4.097391 16 6 0 1.163296 7.428386 3.203826 17 6 0 0.406606 8.149274 2.293445 18 6 0 0.392371 9.543852 2.272745 19 6 0 1.241963 10.203827 3.136976 20 6 0 2.029987 9.510477 4.005664 21 6 0 2.542418 7.831194 6.467032 22 6 0 2.173107 7.112741 7.589038 23 6 0 1.682543 5.495397 9.350012 24 6 0 1.607080 6.842413 9.735607 25 6 0 1.255629 7.323443 11.085500 26 6 0 1.118892 6.439477 12.166542 27 6 0 0.785860 6.907715 13.428856 28 6 0 0.582660 8.280231 13.632871 29 6 0 0.719078 9.173003 12.559290 30 6 0 1.053285 8.695481 11.301325 31 6 0 0.238650 8.766899 14.932781 32 1 0 5.478011 7.858944 0.494310 33 1 0 4.878532 5.027455 3.493366 34 1 0 1.128022 6.348767 3.154917 35 1 0 -0.316987 10.057395 1.629662 36 1 0 2.569632 8.905143 6.604974 37 1 0 1.497311 4.620704 9.954135 38 1 0 1.279731 5.376840 12.035813 39 1 0 0.684962 6.218266 14.257291 40 1 0 0.562606 10.232731 12.716314 41 1 0 1.159070 9.381977 10.472085 42 1 0 4.683542 8.565624 4.971444 43 1 0 4.966003 6.899760 5.521700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085961 0.000000 3 F 5.729591 5.463616 0.000000 4 O 2.820605 4.967995 4.280299 0.000000 5 H 2.865909 4.422931 4.613835 0.965099 0.000000 6 N 6.885475 5.853956 5.696059 4.256896 4.815909 7 N 6.555495 5.502010 3.679760 4.035200 4.661063 8 N 5.339745 5.562475 3.771744 2.883951 3.643908 9 N 2.610765 7.661791 4.789351 4.221609 4.332783 10 N 9.361381 14.650914 11.629121 11.754343 11.737347 11 C 7.316953 5.656112 4.932223 4.646363 5.203478 12 C 5.612882 5.772396 5.059570 3.098516 3.787558 13 C 4.298353 5.876229 3.035166 2.363085 3.210507 14 C 3.365677 4.935111 2.882413 1.421322 1.970956 15 C 4.569035 3.634983 2.380180 2.482378 2.529872 16 C 5.064748 2.355519 3.646824 2.808846 2.469857 17 C 6.343673 1.361436 4.102971 4.194667 3.800074 18 C 7.093980 2.381283 3.643740 5.093058 4.824507 19 C 6.743080 3.620751 2.375228 4.897481 4.834116 20 C 5.589970 4.085328 1.382762 3.788835 3.894006 21 C 2.829332 5.836722 2.917434 2.403241 2.737691 22 C 1.788640 6.675490 4.226475 2.880219 3.052115 23 C 1.696844 8.413437 6.661062 4.466291 4.455685 24 C 2.572709 8.559132 6.116366 4.926200 4.962530 25 C 4.007054 9.790013 7.117563 6.389553 6.404909 26 C 4.692499 10.883992 8.471013 7.336243 7.326840 27 C 6.072706 12.062925 9.487338 8.678787 8.661980 28 C 6.785587 12.263199 9.347800 9.176390 9.170360 29 C 6.337129 11.309369 8.143693 8.445139 8.458638 30 C 5.029570 10.047116 6.940995 7.060321 7.087285 31 C 8.209376 13.574579 10.591677 10.601520 10.588822 32 H 8.360875 5.960104 5.503679 5.659380 6.153899 33 H 5.059396 6.158734 5.658949 2.815822 3.505335 34 H 4.774670 2.549033 4.549989 2.466667 1.952549 35 H 8.078791 2.608312 4.545435 6.134172 5.802881 36 H 3.772297 6.131155 2.251328 3.383475 3.695066 37 H 2.426134 9.174703 7.727495 5.240057 5.179722 38 H 4.399044 10.930588 8.852973 7.177280 7.158805 39 H 6.753266 12.925789 10.509398 9.457692 9.428842 40 H 7.171647 11.655692 8.275428 9.075960 9.096236 41 H 4.991778 9.368014 6.008780 6.638156 6.686399 42 H 4.963585 6.285013 2.382222 3.316362 4.082201 43 H 3.930551 6.762047 3.925352 2.532701 3.480808 6 7 8 9 10 6 N 0.000000 7 N 2.262017 0.000000 8 N 2.193638 1.362040 0.000000 9 N 8.053498 6.973507 6.052945 0.000000 10 N 15.604169 14.407379 13.556623 7.618908 0.000000 11 C 1.363806 1.320272 2.094219 8.060181 15.574407 12 C 1.320355 2.214162 1.352202 6.832222 14.350696 13 C 3.608541 2.448290 1.449160 4.679393 12.124398 14 C 4.402757 3.421876 2.509863 3.793670 11.402723 15 C 4.593684 3.365068 3.007821 4.672886 12.103964 16 C 4.615458 3.921551 3.631892 5.599739 12.952628 17 C 5.349635 4.560696 4.630765 6.636045 13.734815 18 C 6.044186 4.793599 5.129451 6.892303 13.723330 19 C 5.984359 4.311446 4.673369 6.173498 12.952939 20 C 5.302922 3.573544 3.651562 5.076519 12.160855 21 C 5.822497 4.644238 3.797190 2.383707 9.949949 22 C 6.788895 5.877822 4.873113 1.343253 8.919458 23 C 8.519358 8.022677 6.850706 2.306329 7.771360 24 C 8.918351 8.064818 7.029098 1.341421 6.864281 25 C 10.338868 9.372899 8.391700 2.445489 5.388921 26 C 11.318666 10.524647 9.462358 3.722351 4.827885 27 C 12.638310 11.749620 10.731919 4.869147 3.503776 28 C 13.064583 11.952246 11.050934 5.080339 2.585812 29 C 12.231976 10.956628 10.154723 4.237313 3.507749 30 C 10.865581 9.635776 8.805727 2.851935 4.830747 31 C 14.466816 13.303540 12.432325 6.479429 1.155794 32 H 2.155272 2.099359 3.134975 9.011567 16.494406 33 H 2.146994 3.240937 2.138918 6.626578 14.045348 34 H 4.430984 4.269859 3.750911 5.808356 13.184868 35 H 6.887726 5.693683 6.139568 7.809824 14.384958 36 H 6.330935 4.805281 4.210790 2.551834 9.738517 37 H 9.238619 8.921145 7.698456 3.340527 7.701498 38 H 11.151965 10.570810 9.423240 4.074710 5.624077 39 H 13.421632 12.641976 11.576075 5.827713 3.485959 40 H 12.738443 11.311238 10.614762 4.875888 3.492005 41 H 10.293738 8.911368 8.187639 2.499614 5.645150 42 H 4.210188 2.514769 2.056595 4.787618 11.997434 43 H 3.977093 3.245014 2.077852 4.546741 11.816121 11 12 13 14 15 11 C 0.000000 12 C 2.098615 0.000000 13 C 3.486315 2.534816 0.000000 14 C 4.372402 3.323127 1.559403 0.000000 15 C 4.270185 3.870981 2.589998 1.574549 0.000000 16 C 4.460111 4.098887 3.627607 2.580194 1.400733 17 C 4.986009 5.111715 4.774923 3.851046 2.402571 18 C 5.385540 5.864465 5.167569 4.389895 2.815347 19 C 5.185987 5.668985 4.476627 3.866026 2.416455 20 C 4.632657 4.750303 3.203554 2.601310 1.396437 21 C 5.726716 4.691078 2.504703 1.483097 2.449264 22 C 6.881894 5.562182 3.579291 2.581265 3.637804 23 C 8.882965 7.229565 5.660039 4.764748 5.878959 24 C 9.076654 7.647584 5.695407 4.816288 5.793487 25 C 10.439220 9.070579 7.013374 6.187105 7.071648 26 C 11.533213 10.022634 8.118750 7.320877 8.288030 27 C 12.801008 11.346149 9.356779 8.582926 9.486701 28 C 13.084148 11.804365 9.633444 8.873688 9.640609 29 C 12.136493 11.013892 8.727003 7.969291 8.622123 30 C 10.794664 9.647060 7.387927 6.594812 7.287938 31 C 14.456888 13.210479 11.005313 10.268603 10.995709 32 H 1.079251 3.139749 4.472112 5.325997 5.019295 33 H 3.155728 1.078105 2.869081 3.443701 4.270706 34 H 4.594962 3.872877 3.863395 2.811742 2.182950 35 H 6.183384 6.827447 6.239772 5.471451 3.897362 36 H 6.011305 5.299477 2.907762 2.195382 2.690840 37 H 9.709586 7.949090 6.574985 5.711654 6.839240 38 H 11.492986 9.844275 8.149638 7.364126 8.428462 39 H 13.655440 12.116802 10.225538 9.465938 10.418358 40 H 12.535560 11.562220 9.187393 8.462931 8.989233 41 H 10.111426 9.126992 6.775330 5.992013 6.552191 42 H 3.758479 3.339305 1.086157 2.187489 2.864081 43 H 4.116639 2.765526 1.091120 2.156619 3.514188 16 17 18 19 20 16 C 0.000000 17 C 1.386021 0.000000 18 C 2.436480 1.394805 0.000000 19 C 2.777360 2.372879 1.379952 0.000000 20 C 2.393576 2.723956 2.384515 1.362474 0.000000 21 C 3.565494 4.699116 5.014773 4.290669 3.023394 22 C 4.511035 5.677872 6.110998 5.499337 4.313953 23 C 6.463874 7.646320 8.254832 7.808024 6.693552 24 C 6.573011 7.650804 8.029172 7.414469 6.334798 25 C 7.882913 8.871474 9.129079 8.454338 7.450290 26 C 9.017216 10.045337 10.394816 9.783585 8.767044 27 C 10.245233 11.210829 11.470086 10.816431 9.854886 28 C 10.479874 11.341549 11.431773 10.691058 9.812817 29 C 9.527105 10.321494 10.298412 9.492946 8.660074 30 C 8.196776 9.047566 9.092404 8.304656 7.405730 31 C 11.841240 12.655532 12.684786 11.925285 11.097913 32 H 5.113083 5.388908 5.644951 5.516001 5.190958 33 H 4.432976 5.584236 6.481775 6.336125 5.336118 34 H 1.081301 2.122356 3.395287 3.856785 3.396134 35 H 3.403075 2.145955 1.086494 2.173421 3.384197 36 H 3.965653 4.882551 4.890463 3.933992 2.722876 37 H 7.318559 8.504505 9.190323 8.815335 7.718674 38 H 9.067877 10.166733 10.652178 10.123761 9.062733 39 H 11.129793 12.121876 12.440839 11.826088 10.850972 40 H 9.935422 10.630208 10.467649 9.603441 8.862859 41 H 7.526229 8.305173 8.236699 7.381472 6.526071 42 H 4.099990 5.063321 5.162757 4.230066 2.977723 43 H 4.484703 5.724598 6.202020 5.520167 4.211223 21 22 23 24 25 21 C 0.000000 22 C 1.382557 0.000000 23 C 3.808793 2.440795 0.000000 24 C 3.540639 2.236341 1.403151 0.000000 25 C 4.821191 3.620967 2.556546 1.475505 0.000000 26 C 6.037194 4.745333 3.023546 2.511997 1.403119 27 C 7.239151 6.005827 4.408589 3.784013 2.425867 28 C 7.442549 6.357709 5.225699 4.278483 2.803111 29 C 6.499279 5.573355 4.975190 3.767410 2.425040 30 C 5.131754 4.188095 3.800544 2.488378 1.403572 31 C 8.823366 7.772317 6.629846 5.708490 4.233129 32 H 6.655215 7.862212 9.920453 10.070701 11.414402 33 H 4.707555 5.333130 6.688319 7.277503 8.719948 34 H 3.894639 4.619231 6.278132 6.616545 7.991271 35 H 6.044196 7.098290 9.187695 8.929977 9.967972 36 H 1.083114 2.082864 4.466378 3.870688 4.929857 37 H 4.853801 3.501518 1.079057 2.235128 2.939931 38 H 6.215268 4.856468 2.718427 2.747000 2.166319 39 H 8.169444 6.890592 5.059555 4.656768 3.406954 40 H 6.981443 6.214258 5.918495 4.633550 3.406434 41 H 4.512097 3.806528 4.079041 2.681883 2.150155 42 H 2.713040 3.907039 6.132222 5.927169 7.118657 43 H 2.763149 3.481310 5.235391 5.389125 6.700914 26 27 28 29 30 26 C 0.000000 27 C 1.386938 0.000000 28 C 2.413719 1.402395 0.000000 29 C 2.790388 2.427372 1.402935 0.000000 30 C 2.417118 2.791776 2.414545 1.386433 0.000000 31 C 3.720725 2.453119 1.430019 2.455441 3.722392 32 H 12.540247 13.792157 14.027250 13.036025 11.707672 33 H 9.557859 10.908681 11.482362 10.801741 9.436693 34 H 9.012086 10.294821 10.668435 9.827806 8.478008 35 H 11.232849 12.262045 12.167362 11.014188 9.862734 36 H 6.254214 7.330548 7.330069 6.241008 4.939533 37 H 2.888924 4.220222 5.268949 5.302444 4.314614 38 H 1.082661 2.127923 3.386174 3.872881 3.406483 39 H 2.146733 1.082508 2.156864 3.408055 3.874273 40 H 3.873045 3.407828 2.157021 1.082665 2.146181 41 H 3.395748 3.873468 3.396567 2.143290 1.081715 42 H 8.306423 9.458774 9.587440 8.582616 7.298152 43 H 7.691947 8.944092 9.322580 8.528287 7.206806 31 32 33 34 35 31 C 0.000000 32 H 15.386511 0.000000 33 H 12.898533 4.167858 0.000000 34 H 12.056385 5.318070 3.990833 0.000000 35 H 13.377110 6.301127 7.467738 4.262437 0.000000 36 H 8.648986 6.847876 5.481751 4.529480 5.866343 37 H 6.600157 10.761991 7.303399 7.025094 10.106737 38 H 4.579167 12.529672 9.276144 8.935210 11.521505 39 H 2.674137 14.665769 11.613188 11.111977 13.236307 40 H 2.677002 13.385568 11.436122 10.335626 11.122871 41 H 4.596010 10.978564 9.027667 7.921002 8.990181 42 H 10.909895 4.601664 3.839451 4.566832 6.196626 43 H 10.695911 5.143621 2.761760 4.542616 7.282074 36 37 38 39 40 36 H 0.000000 37 H 5.542849 0.000000 38 H 6.603543 2.225414 0.000000 39 H 8.326419 4.661466 2.448818 0.000000 40 H 6.568037 6.324409 4.955504 4.301803 0.000000 41 H 4.143863 4.801292 4.301270 4.955969 2.473078 42 H 2.693011 7.109267 8.465198 10.379098 8.929970 43 H 3.307210 6.072265 7.638165 9.752041 9.069789 41 42 43 41 H 0.000000 42 H 6.583721 0.000000 43 H 6.720152 1.776983 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): 0.3076473 0.0579464 0.0547743 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 2788.0116238938 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.75D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.003199 -0.002114 0.001568 Rot= 1.000000 0.000041 0.000000 -0.000115 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2326 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2028 724. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550679 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000006427 0.000049098 0.000010380 2 9 0.000002737 -0.000008230 -0.000005642 3 9 -0.000118465 -0.000075097 -0.000111856 4 8 -0.000027950 0.000005831 0.000052482 5 1 0.000017636 -0.000010141 -0.000018605 6 7 0.000013195 -0.000027001 -0.000057561 7 7 -0.000029924 -0.000026490 -0.000022472 8 7 0.000056158 -0.000009632 -0.000048487 9 7 0.000028594 0.000028686 -0.000085124 10 7 0.000024098 0.000028074 0.000023017 11 6 0.000017425 0.000042170 0.000009473 12 6 -0.000043424 0.000032522 0.000057104 13 6 -0.000010708 0.000024783 0.000051613 14 6 0.000028740 0.000005056 0.000085296 15 6 -0.000080980 -0.000001839 -0.000024875 16 6 0.000041005 0.000060782 0.000007264 17 6 -0.000017070 -0.000031739 -0.000037900 18 6 0.000014053 0.000025421 0.000017634 19 6 -0.000044495 -0.000002924 -0.000032084 20 6 0.000190960 0.000095426 0.000166724 21 6 0.000023689 -0.000070475 -0.000124897 22 6 -0.000013767 -0.000025678 0.000061155 23 6 0.000013389 0.000032469 -0.000033845 24 6 -0.000035660 -0.000079583 0.000090862 25 6 -0.000003566 0.000051716 -0.000009430 26 6 0.000007732 -0.000025765 -0.000030727 27 6 -0.000009808 0.000020202 0.000055324 28 6 0.000032953 -0.000004090 -0.000027237 29 6 -0.000008572 0.000024057 0.000033154 30 6 0.000024470 -0.000060617 -0.000037691 31 6 -0.000051398 -0.000046910 -0.000005602 32 1 0.000000487 -0.000004585 -0.000007331 33 1 0.000001498 0.000003490 0.000014631 34 1 -0.000028143 -0.000001235 -0.000000596 35 1 -0.000014515 -0.000015954 0.000005046 36 1 0.000009033 0.000005970 0.000010170 37 1 0.000001640 -0.000008734 -0.000013513 38 1 -0.000006124 0.000011478 -0.000002247 39 1 0.000001249 0.000008906 -0.000001354 40 1 0.000003191 -0.000011623 0.000003585 41 1 -0.000001455 0.000002776 -0.000005722 42 1 0.000016303 -0.000009394 -0.000013376 43 1 -0.000017787 -0.000001179 0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190960 RMS 0.000043507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178899 RMS 0.000023019 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.79D-06 DEPred=-1.62D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.7437D-01 3.9707D-02 Trust test= 1.11D+00 RLast= 1.32D-02 DXMaxT set to 1.04D-01 ITU= 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00255 0.00289 0.00821 0.01068 0.01082 Eigenvalues --- 0.01190 0.01457 0.01510 0.01610 0.01749 Eigenvalues --- 0.01758 0.01783 0.01831 0.01976 0.02050 Eigenvalues --- 0.02056 0.02112 0.02115 0.02121 0.02156 Eigenvalues --- 0.02157 0.02174 0.02189 0.02189 0.02192 Eigenvalues --- 0.02212 0.02231 0.02261 0.02295 0.02308 Eigenvalues --- 0.02397 0.02460 0.02487 0.02501 0.03142 Eigenvalues --- 0.04014 0.04687 0.05422 0.06330 0.07187 Eigenvalues --- 0.07424 0.08452 0.09505 0.12595 0.13188 Eigenvalues --- 0.15817 0.15966 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16015 0.16148 Eigenvalues --- 0.16217 0.17202 0.20212 0.22042 0.22063 Eigenvalues --- 0.22779 0.22953 0.23431 0.23625 0.23744 Eigenvalues --- 0.23818 0.23994 0.24873 0.24937 0.24950 Eigenvalues --- 0.24995 0.25010 0.25206 0.25537 0.25774 Eigenvalues --- 0.26452 0.26751 0.27059 0.29837 0.32782 Eigenvalues --- 0.33676 0.34589 0.34994 0.35149 0.35264 Eigenvalues --- 0.35376 0.35527 0.35546 0.35559 0.35699 Eigenvalues --- 0.35734 0.35885 0.36027 0.36124 0.36823 Eigenvalues --- 0.39303 0.40506 0.41065 0.41460 0.42192 Eigenvalues --- 0.42797 0.42859 0.43875 0.45046 0.45248 Eigenvalues --- 0.45370 0.46066 0.46421 0.46634 0.47545 Eigenvalues --- 0.48311 0.48777 0.50538 0.51120 0.52494 Eigenvalues --- 0.52813 0.53392 0.54166 0.54643 0.54902 Eigenvalues --- 0.60018 0.67829 1.30703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.62696161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04530 0.68168 -0.36378 -0.43737 -0.00940 RFO-DIIS coefs: 0.08357 Iteration 1 RMS(Cart)= 0.00346146 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38004 -0.00005 0.00031 -0.00027 0.00004 3.38008 R2 3.20657 -0.00003 0.00021 -0.00015 0.00006 3.20663 R3 2.57274 0.00001 -0.00030 0.00015 -0.00015 2.57260 R4 2.61304 -0.00018 0.00006 -0.00019 -0.00013 2.61291 R5 1.82377 -0.00001 -0.00013 0.00005 -0.00008 1.82370 R6 2.68591 0.00000 0.00026 -0.00008 0.00018 2.68609 R7 2.57722 0.00002 0.00005 -0.00002 0.00004 2.57726 R8 2.49511 0.00005 -0.00034 0.00030 -0.00004 2.49507 R9 2.57388 0.00000 -0.00012 0.00013 0.00000 2.57389 R10 2.49495 -0.00000 -0.00006 0.00005 -0.00001 2.49494 R11 2.55529 -0.00004 0.00021 -0.00018 0.00002 2.55531 R12 2.73851 0.00005 -0.00028 0.00026 -0.00003 2.73849 R13 2.53838 -0.00003 -0.00020 0.00009 -0.00010 2.53828 R14 2.53492 0.00008 0.00003 0.00009 0.00012 2.53504 R15 2.18413 0.00002 0.00001 0.00001 0.00002 2.18415 R16 2.03949 0.00000 -0.00015 0.00012 -0.00003 2.03946 R17 2.03732 0.00001 -0.00007 0.00005 -0.00002 2.03731 R18 2.94685 0.00001 -0.00012 0.00002 -0.00010 2.94675 R19 2.05254 -0.00001 -0.00000 -0.00000 -0.00000 2.05253 R20 2.06192 -0.00001 -0.00001 0.00001 0.00000 2.06192 R21 2.97547 0.00006 0.00023 -0.00012 0.00010 2.97557 R22 2.80265 -0.00011 0.00024 -0.00028 -0.00004 2.80261 R23 2.64700 -0.00001 -0.00004 0.00005 0.00001 2.64701 R24 2.63888 0.00003 0.00042 -0.00028 0.00014 2.63903 R25 2.61920 -0.00001 0.00004 -0.00003 0.00000 2.61920 R26 2.04336 0.00000 0.00001 0.00002 0.00003 2.04339 R27 2.63580 -0.00000 0.00032 -0.00019 0.00013 2.63593 R28 2.60773 0.00001 -0.00026 0.00020 -0.00006 2.60767 R29 2.05318 -0.00000 -0.00008 0.00005 -0.00003 2.05315 R30 2.57470 0.00006 -0.00030 0.00024 -0.00006 2.57464 R31 2.61265 0.00002 -0.00007 0.00011 0.00004 2.61269 R32 2.04679 0.00001 -0.00008 0.00009 0.00001 2.04679 R33 2.65157 -0.00002 -0.00016 0.00007 -0.00009 2.65148 R34 2.03912 -0.00000 -0.00007 0.00004 -0.00003 2.03909 R35 2.78830 -0.00001 0.00007 -0.00003 0.00004 2.78834 R36 2.65151 0.00001 0.00002 0.00001 0.00003 2.65154 R37 2.65237 -0.00004 0.00020 -0.00019 0.00000 2.65237 R38 2.62093 0.00004 -0.00015 0.00018 0.00002 2.62096 R39 2.04593 -0.00001 -0.00007 0.00002 -0.00005 2.04588 R40 2.65014 -0.00002 0.00010 -0.00011 -0.00000 2.65014 R41 2.04564 -0.00001 -0.00007 0.00003 -0.00003 2.04561 R42 2.65116 -0.00000 0.00005 -0.00003 0.00002 2.65118 R43 2.70234 0.00002 -0.00016 0.00012 -0.00004 2.70230 R44 2.61998 0.00004 -0.00018 0.00017 -0.00001 2.61997 R45 2.04594 -0.00001 -0.00005 0.00001 -0.00003 2.04591 R46 2.04414 0.00001 -0.00010 0.00009 -0.00002 2.04413 A1 1.55086 0.00002 -0.00023 0.00021 -0.00002 1.55083 A2 1.91784 0.00003 -0.00027 0.00039 0.00012 1.91796 A3 1.79505 -0.00002 -0.00045 0.00034 -0.00011 1.79494 A4 1.79154 0.00001 -0.00071 0.00065 -0.00006 1.79148 A5 1.90806 0.00000 0.00035 -0.00037 -0.00002 1.90804 A6 2.11354 0.00005 -0.00038 0.00045 0.00007 2.11361 A7 2.26150 -0.00005 0.00003 -0.00008 -0.00005 2.26145 A8 1.96903 -0.00000 -0.00015 0.00020 0.00005 1.96908 A9 2.00459 -0.00001 0.00075 -0.00065 0.00010 2.00469 A10 2.15372 -0.00000 -0.00029 0.00022 -0.00006 2.15366 A11 2.12485 0.00001 -0.00047 0.00043 -0.00004 2.12481 A12 1.92553 0.00001 0.00006 0.00003 0.00009 1.92562 A13 2.21244 0.00001 -0.00008 0.00010 0.00002 2.21246 A14 2.14522 -0.00002 0.00002 -0.00013 -0.00011 2.14511 A15 1.97262 -0.00000 -0.00007 0.00002 -0.00005 1.97257 A16 1.87728 -0.00001 0.00056 -0.00042 0.00014 1.87742 A17 1.90150 0.00000 -0.00051 0.00043 -0.00008 1.90142 A18 1.92459 0.00002 0.00033 -0.00009 0.00024 1.92483 A19 1.87790 -0.00002 -0.00007 -0.00006 -0.00013 1.87777 A20 1.90943 0.00000 -0.00026 0.00013 -0.00014 1.90929 A21 1.82909 0.00000 -0.00041 0.00045 0.00003 1.82912 A22 1.95143 0.00001 0.00023 -0.00001 0.00023 1.95166 A23 1.94877 -0.00003 -0.00073 0.00046 -0.00026 1.94851 A24 1.94547 0.00001 0.00080 -0.00044 0.00035 1.94582 A25 1.93375 0.00001 0.00048 -0.00027 0.00021 1.93396 A26 1.85736 -0.00000 -0.00034 -0.00019 -0.00053 1.85682 A27 2.09718 -0.00002 -0.00011 0.00028 0.00017 2.09735 A28 2.13124 0.00002 0.00034 -0.00038 -0.00004 2.13120 A29 2.05385 -0.00000 -0.00019 0.00006 -0.00012 2.05373 A30 2.07894 0.00005 0.00018 0.00002 0.00020 2.07914 A31 2.14054 -0.00000 0.00010 0.00012 0.00022 2.14076 A32 2.06211 -0.00004 -0.00030 -0.00011 -0.00042 2.06169 A33 2.06013 0.00000 -0.00006 0.00006 -0.00001 2.06013 A34 2.08608 0.00002 0.00014 0.00001 0.00015 2.08623 A35 2.13572 -0.00003 -0.00007 -0.00009 -0.00016 2.13555 A36 2.05173 0.00000 -0.00018 0.00014 -0.00004 2.05169 A37 2.08063 -0.00002 0.00013 -0.00020 -0.00007 2.08056 A38 2.14909 0.00002 0.00003 0.00007 0.00009 2.14918 A39 2.10832 0.00002 0.00036 -0.00020 0.00016 2.10848 A40 2.05660 0.00004 0.00031 -0.00026 0.00005 2.05665 A41 2.09114 0.00000 -0.00027 0.00029 0.00002 2.09116 A42 2.13440 -0.00005 -0.00007 -0.00001 -0.00008 2.13432 A43 2.24244 -0.00003 -0.00037 0.00041 0.00003 2.24247 A44 2.03800 0.00002 0.00024 -0.00026 -0.00003 2.03798 A45 2.00272 0.00001 0.00013 -0.00014 -0.00001 2.00270 A46 1.95757 0.00001 0.00019 -0.00020 -0.00001 1.95756 A47 2.19596 -0.00004 -0.00019 0.00017 -0.00002 2.19594 A48 2.12867 0.00003 -0.00002 0.00007 0.00005 2.12872 A49 1.95180 0.00001 0.00006 -0.00002 0.00004 1.95185 A50 2.09802 -0.00002 -0.00001 -0.00005 -0.00006 2.09796 A51 2.23330 0.00001 -0.00005 0.00007 0.00002 2.23332 A52 1.99543 -0.00003 0.00012 -0.00018 -0.00006 1.99537 A53 2.10159 -0.00001 0.00005 -0.00006 -0.00001 2.10158 A54 2.18608 0.00004 -0.00017 0.00025 0.00008 2.18616 A55 2.12080 0.00001 -0.00014 0.00019 0.00004 2.12084 A56 2.08714 -0.00001 0.00014 -0.00015 -0.00001 2.08713 A57 2.07525 0.00000 0.00001 -0.00004 -0.00003 2.07522 A58 2.10823 0.00000 -0.00000 0.00002 0.00002 2.10826 A59 2.10696 -0.00000 0.00008 -0.00006 0.00002 2.10698 A60 2.06796 0.00000 -0.00008 0.00003 -0.00004 2.06791 A61 2.09164 -0.00001 -0.00002 0.00001 -0.00002 2.09162 A62 2.09889 0.00001 -0.00010 0.00011 0.00001 2.09890 A63 2.09266 -0.00000 0.00013 -0.00012 0.00001 2.09266 A64 2.09138 0.00000 0.00006 -0.00006 0.00000 2.09139 A65 2.09459 -0.00001 -0.00004 0.00003 -0.00001 2.09458 A66 2.09721 0.00000 -0.00002 0.00003 0.00001 2.09722 A67 2.09277 -0.00000 -0.00005 0.00005 0.00000 2.09277 A68 2.09190 -0.00000 0.00012 -0.00011 0.00001 2.09191 A69 2.09851 0.00000 -0.00007 0.00006 -0.00001 2.09850 A70 2.10710 0.00000 0.00001 0.00001 0.00002 2.10711 A71 2.08105 -0.00000 0.00006 -0.00007 -0.00001 2.08104 A72 2.09504 -0.00000 -0.00006 0.00005 -0.00001 2.09503 A73 3.14008 0.00004 0.00018 0.00021 0.00039 3.14047 A74 3.14060 0.00005 0.00036 0.00100 0.00136 3.14197 D1 -0.00677 0.00000 0.00021 -0.00004 0.00017 -0.00659 D2 3.08770 0.00002 -0.00010 0.00073 0.00063 3.08833 D3 -0.00070 -0.00000 -0.00044 0.00027 -0.00016 -0.00086 D4 3.13007 -0.00000 0.00017 -0.00012 0.00005 3.13012 D5 -2.82099 0.00001 0.00411 0.00009 0.00420 -2.81680 D6 -0.71103 0.00002 0.00494 -0.00018 0.00477 -0.70626 D7 1.36779 0.00001 0.00417 -0.00011 0.00406 1.37185 D8 0.00312 -0.00001 -0.00004 -0.00006 -0.00010 0.00302 D9 3.13746 0.00000 0.00013 -0.00005 0.00008 3.13754 D10 -0.00318 -0.00000 -0.00016 0.00011 -0.00005 -0.00323 D11 3.13839 0.00001 0.00029 -0.00012 0.00017 3.13856 D12 -0.00039 -0.00001 -0.00029 0.00008 -0.00021 -0.00061 D13 -3.12958 -0.00001 -0.00016 0.00019 0.00004 -3.12954 D14 -0.00172 0.00001 0.00021 -0.00001 0.00020 -0.00152 D15 -3.13619 0.00000 0.00004 -0.00002 0.00002 -3.13617 D16 0.00239 0.00001 0.00030 -0.00013 0.00017 0.00256 D17 -3.13919 0.00000 -0.00013 0.00009 -0.00004 -3.13922 D18 3.13020 0.00000 0.00014 -0.00025 -0.00011 3.13009 D19 -0.01137 -0.00001 -0.00029 -0.00003 -0.00032 -0.01169 D20 1.76854 0.00001 -0.00060 -0.00061 -0.00120 1.76734 D21 -0.36005 -0.00001 -0.00135 -0.00022 -0.00158 -0.36162 D22 -2.42812 -0.00001 -0.00108 -0.00037 -0.00145 -2.42957 D23 -1.35787 0.00001 -0.00043 -0.00047 -0.00090 -1.35876 D24 2.79673 -0.00001 -0.00119 -0.00008 -0.00127 2.79546 D25 0.72866 -0.00001 -0.00091 -0.00023 -0.00114 0.72751 D26 0.01273 -0.00000 0.00009 -0.00022 -0.00013 0.01260 D27 -3.08382 -0.00001 0.00039 -0.00096 -0.00057 -3.08438 D28 -0.01358 0.00000 -0.00043 0.00044 0.00001 -0.01357 D29 3.14110 -0.00000 -0.00006 0.00007 0.00001 3.14110 D30 1.13535 0.00000 -0.00082 -0.00011 -0.00093 1.13442 D31 -0.97855 -0.00001 -0.00128 -0.00014 -0.00142 -0.97997 D32 -3.04344 -0.00002 -0.00168 0.00056 -0.00111 -3.04455 D33 -3.04603 0.00001 0.00008 -0.00069 -0.00061 -3.04664 D34 1.12326 -0.00001 -0.00038 -0.00072 -0.00110 1.12216 D35 -0.94163 -0.00002 -0.00078 -0.00002 -0.00079 -0.94243 D36 -0.96470 0.00001 -0.00009 -0.00062 -0.00072 -0.96542 D37 -3.07860 -0.00001 -0.00056 -0.00065 -0.00120 -3.07980 D38 1.13969 -0.00001 -0.00095 0.00005 -0.00090 1.13879 D39 -0.03866 -0.00002 0.00043 -0.00053 -0.00010 -0.03876 D40 -3.13339 -0.00001 -0.00071 0.00051 -0.00020 -3.13359 D41 2.00225 -0.00000 0.00058 -0.00026 0.00032 2.00256 D42 -1.09248 -0.00000 -0.00056 0.00077 0.00021 -1.09226 D43 -2.17077 0.00001 0.00141 -0.00097 0.00044 -2.17033 D44 1.01769 0.00001 0.00028 0.00006 0.00034 1.01803 D45 0.09747 -0.00002 -0.00284 0.00002 -0.00283 0.09464 D46 -3.03518 -0.00001 -0.00223 0.00008 -0.00215 -3.03732 D47 -1.93426 -0.00001 -0.00218 -0.00065 -0.00284 -1.93709 D48 1.21628 -0.00001 -0.00157 -0.00059 -0.00216 1.21413 D49 2.23126 -0.00002 -0.00322 0.00016 -0.00306 2.22820 D50 -0.90139 -0.00002 -0.00260 0.00023 -0.00237 -0.90376 D51 -3.11538 -0.00000 -0.00048 0.00029 -0.00019 -3.11557 D52 -0.03571 0.00001 -0.00097 0.00077 -0.00020 -0.03591 D53 -0.01862 -0.00000 0.00062 -0.00071 -0.00009 -0.01871 D54 3.06106 0.00001 0.00013 -0.00023 -0.00010 3.06096 D55 0.06578 0.00001 0.00118 -0.00051 0.00068 0.06645 D56 -3.12508 0.00001 0.00044 0.00006 0.00049 -3.12458 D57 -3.03006 0.00001 0.00007 0.00050 0.00057 -3.02949 D58 0.06227 0.00001 -0.00068 0.00106 0.00039 0.06266 D59 -3.14027 -0.00000 -0.00033 0.00044 0.00012 -3.14015 D60 -0.05285 -0.00001 -0.00025 -0.00013 -0.00037 -0.05322 D61 0.06045 -0.00001 0.00013 -0.00002 0.00010 0.06056 D62 -3.13532 -0.00002 0.00021 -0.00059 -0.00039 -3.13570 D63 -3.11584 0.00000 -0.00004 0.00008 0.00004 -3.11580 D64 0.08720 0.00000 0.00038 -0.00011 0.00028 0.08748 D65 0.08071 0.00001 -0.00011 0.00066 0.00054 0.08125 D66 -2.99944 0.00001 0.00031 0.00047 0.00078 -2.99866 D67 -0.03667 -0.00000 0.00008 -0.00033 -0.00025 -0.03692 D68 3.04088 -0.00001 -0.00036 -0.00014 -0.00050 3.04037 D69 3.05700 -0.00000 -0.00042 0.00002 -0.00040 3.05660 D70 -0.03438 -0.00001 0.00032 -0.00054 -0.00022 -0.03460 D71 0.06327 -0.00001 0.00046 -0.00030 0.00016 0.06343 D72 -3.12977 0.00000 0.00013 0.00053 0.00066 -3.12911 D73 -3.08712 -0.00002 -0.00014 -0.00037 -0.00051 -3.08763 D74 0.00302 -0.00000 -0.00047 0.00046 -0.00001 0.00301 D75 0.00819 0.00000 0.00060 -0.00047 0.00013 0.00831 D76 3.13596 0.00000 0.00021 -0.00008 0.00013 3.13609 D77 -3.12154 -0.00000 -0.00007 -0.00004 -0.00010 -3.12165 D78 0.00622 0.00000 -0.00046 0.00036 -0.00010 0.00612 D79 -3.01779 -0.00001 -0.00154 0.00006 -0.00149 -3.01928 D80 0.12259 -0.00001 -0.00139 -0.00015 -0.00153 0.12106 D81 0.13840 -0.00001 -0.00113 -0.00036 -0.00149 0.13692 D82 -3.00440 -0.00001 -0.00097 -0.00056 -0.00153 -3.00593 D83 -3.13973 -0.00000 0.00011 -0.00015 -0.00004 -3.13977 D84 0.01142 -0.00000 0.00004 -0.00018 -0.00014 0.01128 D85 0.00306 -0.00000 -0.00005 0.00005 0.00001 0.00307 D86 -3.12897 -0.00000 -0.00011 0.00002 -0.00010 -3.12907 D87 3.13883 0.00000 -0.00006 0.00009 0.00003 3.13887 D88 -0.00072 0.00000 -0.00012 0.00018 0.00006 -0.00067 D89 -0.00394 0.00000 0.00009 -0.00010 -0.00001 -0.00395 D90 3.13969 0.00000 0.00003 -0.00002 0.00001 3.13970 D91 -0.00037 0.00000 0.00001 0.00001 0.00002 -0.00035 D92 -3.13900 -0.00000 -0.00005 0.00001 -0.00004 -3.13905 D93 3.13187 0.00000 0.00008 0.00005 0.00012 3.13199 D94 -0.00676 0.00000 0.00001 0.00004 0.00006 -0.00670 D95 -0.00150 -0.00000 -0.00002 -0.00003 -0.00005 -0.00155 D96 3.14117 -0.00000 -0.00010 0.00002 -0.00009 3.14108 D97 3.13714 0.00000 0.00004 -0.00003 0.00002 3.13716 D98 -0.00338 -0.00000 -0.00004 0.00002 -0.00002 -0.00340 D99 0.00063 0.00000 0.00006 -0.00002 0.00005 0.00068 D100 -3.14127 0.00000 0.00001 0.00004 0.00005 -3.14122 D101 3.14115 0.00000 0.00015 -0.00006 0.00009 3.14123 D102 -0.00076 0.00000 0.00010 -0.00001 0.00009 -0.00067 D103 0.00212 -0.00000 -0.00010 0.00008 -0.00002 0.00210 D104 -3.14153 -0.00000 -0.00004 0.00000 -0.00004 -3.14157 D105 -3.13916 0.00000 -0.00005 0.00003 -0.00002 -3.13918 D106 0.00038 -0.00000 0.00001 -0.00005 -0.00004 0.00034 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015230 0.001800 NO RMS Displacement 0.003462 0.001200 NO Predicted change in Energy=-6.131052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106630 5.330221 7.714467 2 9 0 -0.396432 7.455515 1.441251 3 9 0 2.946175 10.186025 4.791143 4 8 0 2.689672 5.919272 5.019210 5 1 0 1.750827 5.731035 4.898892 6 7 0 5.286254 6.048552 1.649457 7 7 0 4.960202 8.114998 2.510042 8 7 0 4.777261 7.164453 3.468247 9 7 0 1.872956 7.714894 8.751130 10 7 0 -0.040679 9.158944 15.982980 11 6 0 5.260933 7.396569 1.443963 12 6 0 4.975844 5.940752 2.928246 13 6 0 4.409963 7.527458 4.822257 14 6 0 2.892723 7.322620 5.118230 15 6 0 1.993755 8.117479 4.098706 16 6 0 1.163115 7.427831 3.206241 17 6 0 0.404339 8.148065 2.297077 18 6 0 0.388538 9.542702 2.276968 19 6 0 1.239023 10.203196 3.139870 20 6 0 2.029266 9.510528 4.007035 21 6 0 2.545710 7.831629 6.467309 22 6 0 2.174980 7.113158 7.588859 23 6 0 1.680430 5.495666 9.348592 24 6 0 1.606768 6.842542 9.734862 25 6 0 1.254976 7.323485 11.084717 26 6 0 1.114211 6.439059 12.164884 27 6 0 0.780958 6.907256 13.427169 28 6 0 0.581570 8.280203 13.632028 29 6 0 0.722061 9.173442 12.559349 30 6 0 1.056456 8.695944 11.301428 31 6 0 0.237249 8.766811 14.931854 32 1 0 5.474528 7.856334 0.491208 33 1 0 4.884341 5.028447 3.495360 34 1 0 1.128508 6.348193 3.156958 35 1 0 -0.322754 10.055654 1.635577 36 1 0 2.574016 8.905499 6.605673 37 1 0 1.493420 4.620930 9.952075 38 1 0 1.271939 5.376063 12.033514 39 1 0 0.676903 6.217445 14.254888 40 1 0 0.568583 10.233492 12.717029 41 1 0 1.165338 9.382793 10.472892 42 1 0 4.685090 8.567917 4.968826 43 1 0 4.969354 6.902933 5.520538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080638 0.000000 3 F 5.729702 5.463560 0.000000 4 O 2.819810 4.968488 4.280536 0.000000 5 H 2.866132 4.420388 4.613827 0.965059 0.000000 6 N 6.885518 5.857971 5.697793 4.256076 4.812368 7 N 6.556210 5.501887 3.680880 4.033911 4.657249 8 N 5.341072 5.564218 3.772641 2.883398 3.641528 9 N 2.610736 7.658442 4.789550 4.221199 4.334784 10 N 9.361537 14.645481 11.628990 11.753917 11.739552 11 C 7.317010 5.657672 4.933840 4.645016 5.199170 12 C 5.613648 5.776419 5.060858 3.098253 3.785255 13 C 4.300938 5.876888 3.035065 2.363145 3.209986 14 C 3.365715 4.935218 2.882521 1.421415 1.971085 15 C 4.566758 3.635004 2.380221 2.482689 2.528720 16 C 5.061056 2.355450 3.646758 2.809445 2.467709 17 C 6.339255 1.361359 4.102996 4.195268 3.797961 18 C 7.089656 2.381376 3.643686 5.093561 4.822771 19 C 6.739849 3.620742 2.375156 4.897787 4.832838 20 C 5.588023 4.085381 1.382694 3.789163 3.893263 21 C 2.829352 5.836002 2.917719 2.403087 2.739391 22 C 1.788662 6.672515 4.226638 2.879822 3.053865 23 C 1.696875 8.407164 6.661225 4.465597 4.456477 24 C 2.572737 8.554095 6.116638 4.925697 4.964153 25 C 4.007119 9.784734 7.117821 6.389096 6.406731 26 C 4.692614 10.877110 8.471594 7.335729 7.328112 27 C 6.072842 12.056080 9.487857 8.678311 8.663467 28 C 6.785701 12.257718 9.347982 9.175987 9.172409 29 C 6.337212 11.305503 8.143527 8.444810 8.461154 30 C 5.029637 10.043537 6.940835 7.059998 7.089803 31 C 8.209471 13.568987 10.591811 10.601102 10.590901 32 H 8.360589 5.960823 5.505404 5.657776 6.149026 33 H 5.060397 6.164137 5.660049 2.816427 3.504632 34 H 4.771150 2.548579 4.550102 2.467628 1.949999 35 H 8.073693 2.608432 4.545381 6.134602 5.800973 36 H 3.772331 6.131661 2.251837 3.383459 3.697020 37 H 2.426111 9.167363 7.727613 5.239263 5.180083 38 H 4.399202 10.922620 8.853854 7.176734 7.159481 39 H 6.753399 12.917978 10.510076 9.457161 9.429983 40 H 7.171700 11.652964 8.274954 9.075678 9.099071 41 H 4.991821 9.366113 6.008231 6.637939 6.689366 42 H 4.966857 6.285148 2.381946 3.316557 4.081995 43 H 3.934709 6.762957 3.924788 2.532956 3.481192 6 7 8 9 10 6 N 0.000000 7 N 2.262105 0.000000 8 N 2.193698 1.362043 0.000000 9 N 8.053637 6.974407 6.053662 0.000000 10 N 15.604508 14.408980 13.557621 7.618854 0.000000 11 C 1.363826 1.320266 2.094168 8.060670 15.575496 12 C 1.320332 2.214156 1.352214 6.832385 14.350901 13 C 3.608561 2.448327 1.449146 4.680553 12.125663 14 C 4.402798 3.421254 2.509769 3.793648 11.402619 15 C 4.595632 3.365066 3.008927 4.671373 12.102047 16 C 4.618037 3.921066 3.633189 5.597506 12.949553 17 C 5.353547 4.560957 4.632664 6.633195 13.730399 18 C 6.049007 4.795078 5.131871 6.889060 13.718100 19 C 5.988530 4.313285 4.675566 6.170880 12.948883 20 C 5.305792 3.574755 3.653195 5.074955 12.158600 21 C 5.822512 4.644355 3.797277 2.383708 9.949833 22 C 6.788956 5.878395 4.873801 1.343197 8.919398 23 C 8.519644 8.023937 6.852274 2.306296 7.771546 24 C 8.918678 8.066145 7.030371 1.341486 6.864312 25 C 10.339284 9.374447 8.392997 2.445553 5.388934 26 C 11.319569 10.526936 9.464440 3.722521 4.827982 27 C 12.639208 11.751952 10.733905 4.869299 3.503906 28 C 13.065081 11.954007 11.052202 5.080395 2.585799 29 C 12.232029 10.957678 10.155235 4.237269 3.507597 30 C 10.865561 9.636659 8.806167 2.851867 4.830632 31 C 14.467324 13.305358 12.433565 6.479460 1.155802 32 H 2.155241 2.099316 3.134907 9.012083 16.495736 33 H 2.146976 3.240895 2.138861 6.626354 14.044839 34 H 4.432742 4.268721 3.751876 5.806620 13.182343 35 H 6.893333 5.695653 6.142302 7.805857 14.378165 36 H 6.331071 4.805514 4.210578 2.551864 9.738314 37 H 9.238894 8.922497 7.700204 3.340499 7.701873 38 H 11.153278 10.573626 9.425997 4.074972 5.624183 39 H 13.422799 12.644713 11.578487 5.827885 3.486208 40 H 12.738182 11.311804 10.614703 4.875764 3.491747 41 H 10.293305 8.911525 8.187312 2.499415 5.644967 42 H 4.210322 2.515242 2.056683 4.789736 11.999741 43 H 3.976891 3.245346 2.077785 4.547933 11.817475 11 12 13 14 15 11 C 0.000000 12 C 2.098518 0.000000 13 C 3.486280 2.534785 0.000000 14 C 4.371970 3.323400 1.559351 0.000000 15 C 4.271044 3.873110 2.590311 1.574603 0.000000 16 C 4.460797 4.101901 3.628147 2.580371 1.400739 17 C 4.987890 5.115590 4.775637 3.851275 2.402716 18 C 5.388879 5.868696 5.168323 4.390043 2.815441 19 C 5.189317 5.672482 4.477149 3.866052 2.416444 20 C 4.634849 4.752832 3.203884 2.601394 1.396513 21 C 5.726754 4.691048 2.504826 1.483078 2.448805 22 C 6.882091 5.562436 3.580626 2.581286 3.636300 23 C 8.883500 7.230401 5.662705 4.764806 5.876511 24 C 9.077382 7.648132 5.697429 4.816373 5.791501 25 C 10.440171 9.071099 7.015266 6.187179 7.069694 26 C 11.534742 10.023772 8.121623 7.321142 8.285766 27 C 12.802610 11.347184 9.359425 8.583155 9.484500 28 C 13.085342 11.804814 9.635107 8.873734 9.638723 29 C 12.137150 11.013768 8.727684 7.969163 8.620600 30 C 10.795166 9.646909 7.388574 6.594682 7.286450 31 C 14.458152 13.210885 11.006883 10.268614 10.993818 32 H 1.079236 3.139633 4.472074 5.325402 5.019763 33 H 3.155638 1.078096 2.868928 3.444341 4.273364 34 H 4.594603 3.875605 3.864173 2.812215 2.183098 35 H 6.187488 6.832171 6.240618 5.471530 3.897402 36 H 6.011625 5.299242 2.906934 2.195350 2.691201 37 H 9.710113 7.950056 6.577930 5.711676 6.836529 38 H 11.494916 9.845998 8.153399 7.364589 8.426005 39 H 13.657359 12.118179 10.228704 9.466244 10.415962 40 H 12.535879 11.561653 9.187286 8.462655 8.987998 41 H 10.111406 9.126297 6.774920 5.991709 6.551149 42 H 3.758764 3.339237 1.086155 2.187616 2.864138 43 H 4.116692 2.765106 1.091121 2.156475 3.514388 16 17 18 19 20 16 C 0.000000 17 C 1.386023 0.000000 18 C 2.436432 1.394872 0.000000 19 C 2.777196 2.372880 1.379919 0.000000 20 C 2.393556 2.724087 2.384566 1.362443 0.000000 21 C 3.564994 4.698557 5.013992 4.289943 3.022973 22 C 4.508905 5.675312 6.108211 5.497077 4.312549 23 C 6.459825 7.641171 8.249566 7.804096 6.691265 24 C 6.569801 7.646625 8.024658 7.411016 6.332824 25 C 7.879702 8.867138 9.124258 8.450656 7.448239 26 C 9.013176 10.039833 10.388940 9.779325 8.764802 27 C 10.241309 11.205374 11.464142 10.812103 9.852625 28 C 10.476725 11.337107 11.426660 10.687167 9.810709 29 C 9.524826 10.318264 10.294413 9.489691 8.658203 30 C 8.194604 9.044543 9.088673 8.301576 7.403923 31 C 11.838078 12.651022 12.679551 11.921310 11.095770 32 H 5.113052 5.390091 5.648015 5.519301 5.192998 33 H 4.437134 5.589125 6.486542 6.339776 5.338756 34 H 1.081317 2.122112 3.395119 3.856625 3.396227 35 H 3.402977 2.145960 1.086480 2.173433 3.384225 36 H 3.966141 4.883155 4.890811 3.934211 2.723184 37 H 7.313964 8.498576 9.184328 8.810934 7.716139 38 H 9.063241 10.160459 10.645725 10.119249 9.060447 39 H 11.125378 12.115727 12.434269 11.821414 10.848584 40 H 9.933795 10.627859 10.464438 9.600645 8.861166 41 H 7.525031 8.303471 8.234207 7.379140 6.524569 42 H 4.100098 5.063531 5.163009 4.230201 2.977743 43 H 4.485414 5.725418 6.202661 5.520389 4.211218 21 22 23 24 25 21 C 0.000000 22 C 1.382576 0.000000 23 C 3.808835 2.440803 0.000000 24 C 3.540736 2.236387 1.403105 0.000000 25 C 4.821272 3.621004 2.556572 1.475524 0.000000 26 C 6.037450 4.745487 3.023590 2.512054 1.403134 27 C 7.239369 6.005960 4.408676 3.784082 2.425906 28 C 7.442598 6.357739 5.225798 4.278528 2.803137 29 C 6.499162 5.573285 4.975285 3.767429 2.425052 30 C 5.131630 4.188015 3.800617 2.488387 1.403574 31 C 8.823383 7.772319 6.629930 5.708512 4.233133 32 H 6.655251 7.862314 9.920745 10.071370 11.415384 33 H 4.707389 5.333236 6.689071 7.277694 8.719968 34 H 3.894543 4.617578 6.274372 6.613769 7.988526 35 H 6.043178 7.094965 9.181331 8.924437 9.961939 36 H 1.083117 2.082875 4.466437 3.870812 4.929957 37 H 4.853813 3.501502 1.079041 2.235081 2.939989 38 H 6.215701 4.856741 2.718451 2.747084 2.166322 39 H 8.169726 6.890753 5.059622 4.656826 3.406974 40 H 6.981187 6.214106 5.918578 4.633540 3.406423 41 H 4.511789 3.806346 4.079108 2.681870 2.150143 42 H 2.713764 3.909162 6.135882 5.930269 7.121686 43 H 2.762771 3.482912 5.239410 5.391768 6.703250 26 27 28 29 30 26 C 0.000000 27 C 1.386950 0.000000 28 C 2.413717 1.402393 0.000000 29 C 2.790382 2.427381 1.402945 0.000000 30 C 2.417111 2.791788 2.414551 1.386430 0.000000 31 C 3.720701 2.453088 1.429997 2.455437 3.722380 32 H 12.541760 13.793819 14.028609 13.036899 11.708337 33 H 9.558471 10.909103 11.482152 10.800993 9.435992 34 H 9.008395 10.291286 10.665782 9.826097 8.476409 35 H 11.225459 12.254478 12.160792 11.009029 9.857976 36 H 6.254533 7.330814 7.330110 6.240816 4.939333 37 H 2.888929 4.220328 5.269137 5.302663 4.314793 38 H 1.082633 2.127883 3.386131 3.872848 3.406463 39 H 2.146734 1.082490 2.156853 3.408051 3.874267 40 H 3.873022 3.407822 2.157020 1.082648 2.146159 41 H 3.395736 3.873471 3.396561 2.143274 1.081705 42 H 8.310623 9.462748 9.590241 8.584188 7.299672 43 H 7.695755 8.947485 9.324473 8.528749 7.207243 31 32 33 34 35 31 C 0.000000 32 H 15.387993 0.000000 33 H 12.898226 4.167756 0.000000 34 H 12.053722 5.316823 3.995313 0.000000 35 H 13.370329 6.305163 7.472981 4.262163 0.000000 36 H 8.648989 6.848386 5.481166 4.530225 5.866514 37 H 6.600340 10.762206 7.304355 7.020699 10.099449 38 H 4.579096 12.531493 9.277412 8.930781 11.513414 39 H 2.674107 14.667721 11.613944 11.107884 13.227931 40 H 2.677011 13.386182 11.434922 10.334603 11.118663 41 H 4.595990 10.978762 9.026477 7.920420 8.986952 42 H 10.912597 4.602024 3.839095 4.567200 6.196968 43 H 10.697650 5.143767 2.760846 4.543825 7.282787 36 37 38 39 40 36 H 0.000000 37 H 5.542890 0.000000 38 H 6.604073 2.225234 0.000000 39 H 8.326774 4.661518 2.448774 0.000000 40 H 6.567648 6.324646 4.955453 4.301788 0.000000 41 H 4.143377 4.801482 4.301254 4.955955 2.473045 42 H 2.692556 7.113244 8.470380 10.383700 8.930532 43 H 3.305364 6.076856 7.643367 9.756223 9.069117 41 42 43 41 H 0.000000 42 H 6.583876 0.000000 43 H 6.719082 1.776897 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): 0.3074981 0.0579587 0.0547881 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 2788.0205601440 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.76D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.001328 -0.001170 0.000902 Rot= 1.000000 0.000022 -0.000016 -0.000068 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2541 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 949 577. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550732 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000010112 0.000063836 0.000025082 2 9 -0.000010930 -0.000016899 -0.000032816 3 9 -0.000102971 -0.000069572 -0.000087743 4 8 -0.000009212 0.000068168 0.000010539 5 1 -0.000001925 -0.000013401 -0.000005180 6 7 0.000012958 0.000018143 -0.000044039 7 7 -0.000001209 -0.000046289 -0.000015657 8 7 0.000036328 -0.000016350 -0.000066774 9 7 0.000018550 0.000034890 -0.000032288 10 7 -0.000018397 0.000001956 0.000002062 11 6 0.000001134 0.000052080 -0.000038368 12 6 -0.000035952 0.000023337 0.000110446 13 6 -0.000004221 0.000006865 0.000066002 14 6 -0.000004152 -0.000045164 0.000115895 15 6 -0.000049740 0.000033188 -0.000041591 16 6 0.000025675 0.000021101 -0.000000715 17 6 0.000001888 0.000029682 0.000026290 18 6 0.000019185 -0.000036530 0.000011427 19 6 -0.000055519 0.000046233 -0.000039500 20 6 0.000184258 0.000024682 0.000141185 21 6 0.000020351 -0.000063716 -0.000118225 22 6 -0.000012450 -0.000059239 0.000042870 23 6 0.000026524 0.000014331 -0.000054514 24 6 -0.000037837 -0.000037303 0.000063393 25 6 0.000003094 0.000047304 -0.000007756 26 6 0.000009065 -0.000007883 -0.000027500 27 6 -0.000011556 0.000028774 0.000025364 28 6 -0.000002824 -0.000025228 -0.000041740 29 6 -0.000012377 0.000009010 0.000036780 30 6 0.000023944 -0.000063503 -0.000034701 31 6 0.000031571 0.000006931 0.000031282 32 1 0.000004559 0.000001670 -0.000018130 33 1 -0.000002096 -0.000006658 0.000012607 34 1 -0.000018825 -0.000007798 0.000006288 35 1 -0.000015404 -0.000003488 -0.000002505 36 1 0.000009701 0.000010855 0.000010494 37 1 -0.000000366 -0.000016898 -0.000004896 38 1 -0.000001580 -0.000006637 -0.000007416 39 1 -0.000000799 0.000000967 0.000006928 40 1 -0.000000712 -0.000000793 0.000006574 41 1 0.000000550 0.000006729 -0.000009724 42 1 0.000000960 -0.000001747 -0.000015865 43 1 -0.000009133 -0.000005636 -0.000003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184258 RMS 0.000040486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152233 RMS 0.000020888 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= -5.25D-07 DEPred=-6.13D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.16D-02 DXMaxT set to 1.04D-01 ITU= 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00178 0.00286 0.00832 0.01070 0.01081 Eigenvalues --- 0.01217 0.01454 0.01510 0.01611 0.01747 Eigenvalues --- 0.01758 0.01786 0.01976 0.02044 0.02050 Eigenvalues --- 0.02096 0.02112 0.02121 0.02122 0.02149 Eigenvalues --- 0.02156 0.02158 0.02187 0.02189 0.02192 Eigenvalues --- 0.02227 0.02260 0.02292 0.02295 0.02396 Eigenvalues --- 0.02461 0.02473 0.02501 0.02724 0.03198 Eigenvalues --- 0.04061 0.04716 0.05452 0.06439 0.07423 Eigenvalues --- 0.07539 0.08422 0.09501 0.12909 0.13307 Eigenvalues --- 0.15849 0.15940 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16022 0.16165 Eigenvalues --- 0.16280 0.17191 0.20313 0.22040 0.22063 Eigenvalues --- 0.22815 0.22989 0.23433 0.23619 0.23741 Eigenvalues --- 0.23880 0.24063 0.24735 0.24929 0.24966 Eigenvalues --- 0.25008 0.25040 0.25332 0.25653 0.25786 Eigenvalues --- 0.26479 0.26802 0.27086 0.29719 0.33025 Eigenvalues --- 0.33705 0.34584 0.34844 0.35146 0.35242 Eigenvalues --- 0.35311 0.35528 0.35546 0.35623 0.35703 Eigenvalues --- 0.35791 0.35883 0.36046 0.36139 0.37061 Eigenvalues --- 0.39323 0.40791 0.41133 0.41478 0.42190 Eigenvalues --- 0.42891 0.42928 0.43846 0.44820 0.45276 Eigenvalues --- 0.45379 0.45996 0.46428 0.46739 0.47637 Eigenvalues --- 0.48516 0.48792 0.50515 0.51125 0.52567 Eigenvalues --- 0.52982 0.53772 0.54121 0.54710 0.55155 Eigenvalues --- 0.60194 0.68542 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.00756446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21373 -0.12923 0.29296 -0.17954 -0.21906 RFO-DIIS coefs: -0.00884 0.02998 Iteration 1 RMS(Cart)= 0.00304370 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38008 -0.00006 0.00019 -0.00027 -0.00009 3.38000 R2 3.20663 -0.00004 0.00013 -0.00018 -0.00005 3.20658 R3 2.57260 0.00004 -0.00020 0.00015 -0.00005 2.57255 R4 2.61291 -0.00015 0.00003 -0.00020 -0.00017 2.61275 R5 1.82370 0.00000 -0.00008 0.00003 -0.00005 1.82364 R6 2.68609 -0.00005 0.00018 -0.00014 0.00004 2.68613 R7 2.57726 0.00002 0.00003 0.00001 0.00004 2.57730 R8 2.49507 0.00008 -0.00019 0.00021 0.00003 2.49509 R9 2.57389 0.00002 -0.00005 0.00006 0.00001 2.57390 R10 2.49494 -0.00000 -0.00003 0.00002 -0.00001 2.49493 R11 2.55531 -0.00006 0.00011 -0.00015 -0.00004 2.55527 R12 2.73849 0.00005 -0.00016 0.00020 0.00004 2.73853 R13 2.53828 -0.00001 -0.00013 0.00006 -0.00007 2.53821 R14 2.53504 0.00004 0.00004 0.00005 0.00009 2.53513 R15 2.18415 0.00001 0.00001 0.00001 0.00001 2.18416 R16 2.03946 0.00002 -0.00008 0.00007 -0.00001 2.03945 R17 2.03731 0.00001 -0.00004 0.00004 -0.00000 2.03730 R18 2.94675 0.00001 -0.00011 0.00006 -0.00004 2.94670 R19 2.05253 -0.00000 -0.00000 -0.00001 -0.00001 2.05252 R20 2.06192 -0.00000 -0.00000 -0.00001 -0.00001 2.06192 R21 2.97557 0.00003 0.00010 0.00002 0.00012 2.97568 R22 2.80261 -0.00010 0.00014 -0.00027 -0.00013 2.80248 R23 2.64701 -0.00001 -0.00001 0.00000 -0.00000 2.64701 R24 2.63903 -0.00001 0.00024 -0.00015 0.00010 2.63912 R25 2.61920 -0.00001 0.00002 -0.00004 -0.00002 2.61919 R26 2.04339 0.00001 0.00002 0.00001 0.00003 2.04342 R27 2.63593 -0.00003 0.00019 -0.00014 0.00006 2.63598 R28 2.60767 0.00001 -0.00015 0.00014 -0.00001 2.60766 R29 2.05315 0.00001 -0.00004 0.00003 -0.00001 2.05314 R30 2.57464 0.00008 -0.00018 0.00021 0.00003 2.57467 R31 2.61269 0.00001 -0.00003 0.00005 0.00002 2.61271 R32 2.04679 0.00001 -0.00004 0.00006 0.00002 2.04681 R33 2.65148 0.00001 -0.00010 0.00007 -0.00003 2.65146 R34 2.03909 0.00001 -0.00004 0.00003 -0.00001 2.03908 R35 2.78834 -0.00002 0.00005 -0.00005 -0.00000 2.78833 R36 2.65154 -0.00000 0.00001 0.00000 0.00001 2.65155 R37 2.65237 -0.00004 0.00011 -0.00013 -0.00003 2.65234 R38 2.62096 0.00003 -0.00008 0.00011 0.00004 2.62099 R39 2.04588 0.00001 -0.00004 0.00001 -0.00003 2.04585 R40 2.65014 -0.00002 0.00005 -0.00007 -0.00001 2.65012 R41 2.04561 0.00000 -0.00004 0.00002 -0.00002 2.04559 R42 2.65118 -0.00001 0.00003 -0.00003 0.00000 2.65119 R43 2.70230 0.00003 -0.00009 0.00009 0.00000 2.70230 R44 2.61997 0.00004 -0.00009 0.00012 0.00002 2.61999 R45 2.04591 0.00000 -0.00003 0.00000 -0.00002 2.04588 R46 2.04413 0.00001 -0.00006 0.00005 -0.00000 2.04412 A1 1.55083 0.00001 -0.00013 0.00011 -0.00001 1.55082 A2 1.91796 0.00002 -0.00010 0.00023 0.00013 1.91809 A3 1.79494 0.00002 -0.00023 0.00020 -0.00002 1.79491 A4 1.79148 0.00004 -0.00034 0.00033 -0.00000 1.79148 A5 1.90804 0.00000 0.00015 -0.00014 0.00001 1.90805 A6 2.11361 0.00004 -0.00017 0.00027 0.00010 2.11371 A7 2.26145 -0.00004 0.00002 -0.00014 -0.00011 2.26134 A8 1.96908 -0.00002 -0.00006 0.00005 -0.00001 1.96907 A9 2.00469 -0.00005 0.00037 -0.00037 0.00000 2.00470 A10 2.15366 0.00002 -0.00014 0.00012 -0.00002 2.15363 A11 2.12481 0.00003 -0.00023 0.00025 0.00002 2.12483 A12 1.92562 -0.00002 0.00005 -0.00004 0.00001 1.92563 A13 2.21246 0.00002 -0.00004 0.00008 0.00005 2.21250 A14 2.14511 0.00000 -0.00001 -0.00005 -0.00006 2.14506 A15 1.97257 0.00001 -0.00005 0.00000 -0.00004 1.97253 A16 1.87742 -0.00001 0.00031 -0.00025 0.00006 1.87748 A17 1.90142 0.00000 -0.00026 0.00018 -0.00008 1.90135 A18 1.92483 0.00000 0.00021 -0.00005 0.00016 1.92499 A19 1.87777 -0.00001 -0.00006 -0.00000 -0.00007 1.87770 A20 1.90929 0.00001 -0.00018 0.00014 -0.00004 1.90925 A21 1.82912 0.00002 -0.00018 0.00024 0.00006 1.82918 A22 1.95166 -0.00001 0.00020 -0.00007 0.00013 1.95179 A23 1.94851 -0.00001 -0.00042 0.00024 -0.00018 1.94832 A24 1.94582 -0.00001 0.00049 -0.00024 0.00026 1.94607 A25 1.93396 -0.00000 0.00031 -0.00017 0.00015 1.93411 A26 1.85682 0.00001 -0.00038 -0.00002 -0.00039 1.85643 A27 2.09735 -0.00003 0.00003 0.00004 0.00007 2.09741 A28 2.13120 0.00001 0.00012 -0.00011 0.00001 2.13122 A29 2.05373 0.00002 -0.00013 0.00006 -0.00007 2.05366 A30 2.07914 0.00001 0.00013 -0.00002 0.00012 2.07925 A31 2.14076 0.00000 0.00014 0.00004 0.00018 2.14094 A32 2.06169 -0.00001 -0.00029 -0.00000 -0.00029 2.06140 A33 2.06013 0.00000 -0.00003 0.00003 -0.00001 2.06012 A34 2.08623 0.00000 0.00010 -0.00001 0.00010 2.08632 A35 2.13555 -0.00000 -0.00007 -0.00003 -0.00010 2.13545 A36 2.05169 0.00002 -0.00010 0.00013 0.00003 2.05172 A37 2.08056 -0.00002 0.00005 -0.00015 -0.00010 2.08046 A38 2.14918 0.00000 0.00003 0.00002 0.00005 2.14923 A39 2.10848 -0.00001 0.00021 -0.00020 0.00001 2.10849 A40 2.05665 0.00002 0.00013 -0.00009 0.00004 2.05669 A41 2.09116 0.00001 -0.00011 0.00010 -0.00002 2.09114 A42 2.13432 -0.00003 -0.00003 0.00001 -0.00002 2.13430 A43 2.24247 -0.00000 -0.00017 0.00020 0.00003 2.24250 A44 2.03798 0.00001 0.00010 -0.00011 -0.00001 2.03796 A45 2.00270 -0.00000 0.00007 -0.00009 -0.00002 2.00269 A46 1.95756 0.00002 0.00009 -0.00005 0.00004 1.95761 A47 2.19594 -0.00003 -0.00009 0.00003 -0.00006 2.19588 A48 2.12872 0.00001 0.00000 0.00004 0.00004 2.12876 A49 1.95185 0.00001 0.00004 0.00000 0.00004 1.95189 A50 2.09796 -0.00002 -0.00001 -0.00007 -0.00008 2.09789 A51 2.23332 0.00001 -0.00003 0.00007 0.00003 2.23335 A52 1.99537 -0.00002 0.00005 -0.00011 -0.00006 1.99531 A53 2.10158 -0.00002 0.00002 -0.00005 -0.00003 2.10155 A54 2.18616 0.00004 -0.00007 0.00016 0.00009 2.18625 A55 2.12084 0.00000 -0.00006 0.00006 0.00001 2.12085 A56 2.08713 -0.00001 0.00007 -0.00008 -0.00001 2.08712 A57 2.07522 0.00001 -0.00001 0.00001 0.00000 2.07522 A58 2.10826 -0.00000 0.00001 -0.00001 -0.00000 2.10825 A59 2.10698 -0.00000 0.00005 -0.00004 0.00001 2.10699 A60 2.06791 0.00001 -0.00005 0.00005 -0.00001 2.06790 A61 2.09162 -0.00000 -0.00001 -0.00001 -0.00002 2.09160 A62 2.09890 0.00001 -0.00005 0.00007 0.00001 2.09891 A63 2.09266 -0.00001 0.00006 -0.00006 0.00000 2.09266 A64 2.09139 0.00000 0.00002 -0.00000 0.00002 2.09141 A65 2.09458 0.00000 -0.00002 0.00001 -0.00001 2.09457 A66 2.09722 -0.00000 0.00000 -0.00001 -0.00001 2.09721 A67 2.09277 -0.00000 -0.00002 0.00000 -0.00001 2.09276 A68 2.09191 -0.00001 0.00006 -0.00006 0.00000 2.09191 A69 2.09850 0.00001 -0.00004 0.00005 0.00001 2.09852 A70 2.10711 -0.00000 0.00001 -0.00000 0.00001 2.10712 A71 2.08104 -0.00000 0.00002 -0.00002 0.00000 2.08105 A72 2.09503 0.00000 -0.00003 0.00002 -0.00001 2.09501 A73 3.14047 0.00001 0.00021 -0.00009 0.00011 3.14058 A74 3.14197 -0.00003 0.00041 -0.00118 -0.00077 3.14119 D1 -0.00659 0.00000 0.00002 0.00010 0.00012 -0.00648 D2 3.08833 0.00001 -0.00001 0.00055 0.00054 3.08887 D3 -0.00086 0.00000 -0.00012 0.00005 -0.00007 -0.00093 D4 3.13012 -0.00000 0.00014 -0.00009 0.00006 3.13018 D5 -2.81680 0.00001 0.00349 -0.00045 0.00304 -2.81376 D6 -0.70626 -0.00000 0.00408 -0.00062 0.00346 -0.70281 D7 1.37185 0.00000 0.00345 -0.00053 0.00292 1.37477 D8 0.00302 0.00000 -0.00005 0.00007 0.00001 0.00303 D9 3.13754 -0.00000 0.00007 -0.00004 0.00003 3.13757 D10 -0.00323 -0.00000 -0.00007 -0.00001 -0.00008 -0.00331 D11 3.13856 -0.00000 0.00018 -0.00008 0.00009 3.13865 D12 -0.00061 -0.00000 -0.00018 0.00008 -0.00010 -0.00071 D13 -3.12954 0.00000 -0.00005 0.00016 0.00011 -3.12943 D14 -0.00152 -0.00000 0.00014 -0.00009 0.00005 -0.00147 D15 -3.13617 0.00000 0.00002 0.00001 0.00003 -3.13614 D16 0.00256 0.00000 0.00016 -0.00004 0.00011 0.00267 D17 -3.13922 0.00000 -0.00007 0.00003 -0.00005 -3.13927 D18 3.13009 -0.00000 0.00002 -0.00013 -0.00011 3.12998 D19 -0.01169 -0.00000 -0.00021 -0.00006 -0.00027 -0.01196 D20 1.76734 -0.00000 -0.00073 -0.00029 -0.00102 1.76631 D21 -0.36162 -0.00000 -0.00119 -0.00005 -0.00124 -0.36287 D22 -2.42957 -0.00001 -0.00102 -0.00017 -0.00119 -2.43076 D23 -1.35876 0.00000 -0.00058 -0.00019 -0.00077 -1.35953 D24 2.79546 -0.00000 -0.00104 0.00005 -0.00099 2.79447 D25 0.72751 -0.00000 -0.00086 -0.00007 -0.00094 0.72658 D26 0.01260 -0.00000 0.00009 -0.00022 -0.00014 0.01247 D27 -3.08438 -0.00001 0.00012 -0.00065 -0.00054 -3.08492 D28 -0.01357 0.00000 -0.00018 0.00027 0.00008 -0.01349 D29 3.14110 -0.00000 -0.00005 0.00003 -0.00002 3.14108 D30 1.13442 0.00000 -0.00039 -0.00000 -0.00039 1.13403 D31 -0.97997 0.00001 -0.00079 0.00006 -0.00073 -0.98069 D32 -3.04455 -0.00000 -0.00084 0.00034 -0.00050 -3.04505 D33 -3.04664 -0.00001 0.00013 -0.00036 -0.00023 -3.04687 D34 1.12216 -0.00000 -0.00027 -0.00030 -0.00056 1.12160 D35 -0.94243 -0.00001 -0.00032 -0.00002 -0.00033 -0.94276 D36 -0.96542 0.00000 -0.00000 -0.00022 -0.00023 -0.96565 D37 -3.07980 0.00001 -0.00040 -0.00016 -0.00056 -3.08036 D38 1.13879 -0.00000 -0.00045 0.00012 -0.00033 1.13847 D39 -0.03876 -0.00000 0.00027 0.00001 0.00028 -0.03848 D40 -3.13359 -0.00000 -0.00031 0.00041 0.00010 -3.13349 D41 2.00256 0.00001 0.00049 0.00012 0.00061 2.00317 D42 -1.09226 0.00001 -0.00009 0.00052 0.00043 -1.09184 D43 -2.17033 0.00001 0.00092 -0.00023 0.00069 -2.16964 D44 1.01803 0.00001 0.00034 0.00017 0.00051 1.01854 D45 0.09464 -0.00000 -0.00229 -0.00021 -0.00250 0.09214 D46 -3.03732 -0.00000 -0.00175 -0.00026 -0.00201 -3.03934 D47 -1.93709 -0.00002 -0.00200 -0.00055 -0.00256 -1.93965 D48 1.21413 -0.00002 -0.00147 -0.00060 -0.00207 1.21206 D49 2.22820 -0.00001 -0.00255 -0.00016 -0.00271 2.22550 D50 -0.90376 -0.00001 -0.00201 -0.00021 -0.00222 -0.90598 D51 -3.11557 -0.00000 -0.00029 0.00008 -0.00021 -3.11578 D52 -0.03591 0.00000 -0.00060 0.00051 -0.00009 -0.03600 D53 -0.01871 -0.00000 0.00028 -0.00031 -0.00004 -0.01874 D54 3.06096 0.00000 -0.00004 0.00012 0.00008 3.06104 D55 0.06645 -0.00000 0.00075 -0.00033 0.00042 0.06687 D56 -3.12458 0.00001 0.00035 0.00015 0.00050 -3.12409 D57 -3.02949 0.00000 0.00018 0.00006 0.00024 -3.02925 D58 0.06266 0.00001 -0.00022 0.00054 0.00032 0.06298 D59 -3.14015 -0.00001 -0.00013 0.00001 -0.00012 -3.14027 D60 -0.05322 -0.00000 -0.00022 -0.00008 -0.00030 -0.05353 D61 0.06056 -0.00001 0.00016 -0.00040 -0.00025 0.06031 D62 -3.13570 -0.00001 0.00007 -0.00050 -0.00043 -3.13613 D63 -3.11580 0.00001 -0.00000 0.00017 0.00017 -3.11563 D64 0.08748 0.00001 0.00028 0.00010 0.00038 0.08786 D65 0.08125 0.00000 0.00009 0.00027 0.00036 0.08161 D66 -2.99866 0.00001 0.00037 0.00020 0.00057 -2.99809 D67 -0.03692 0.00000 -0.00003 -0.00005 -0.00008 -0.03700 D68 3.04037 -0.00000 -0.00033 0.00002 -0.00031 3.04007 D69 3.05660 -0.00000 -0.00030 0.00012 -0.00019 3.05641 D70 -0.03460 -0.00001 0.00010 -0.00036 -0.00027 -0.03487 D71 0.06343 -0.00001 0.00035 -0.00036 -0.00001 0.06342 D72 -3.12911 -0.00000 0.00032 0.00013 0.00045 -3.12866 D73 -3.08763 -0.00001 -0.00018 -0.00031 -0.00049 -3.08812 D74 0.00301 -0.00000 -0.00021 0.00018 -0.00003 0.00299 D75 0.00831 -0.00000 0.00020 -0.00019 0.00001 0.00832 D76 3.13609 0.00000 0.00006 0.00006 0.00012 3.13620 D77 -3.12165 -0.00000 -0.00009 -0.00004 -0.00013 -3.12178 D78 0.00612 0.00000 -0.00023 0.00021 -0.00002 0.00610 D79 -3.01928 -0.00000 -0.00122 -0.00006 -0.00127 -3.02055 D80 0.12106 -0.00000 -0.00115 -0.00014 -0.00128 0.11977 D81 0.13692 -0.00001 -0.00106 -0.00032 -0.00139 0.13553 D82 -3.00593 -0.00001 -0.00100 -0.00040 -0.00140 -3.00733 D83 -3.13977 -0.00000 0.00005 -0.00008 -0.00003 -3.13980 D84 0.01128 -0.00000 -0.00001 -0.00013 -0.00014 0.01114 D85 0.00307 -0.00000 -0.00001 -0.00000 -0.00002 0.00305 D86 -3.12907 -0.00000 -0.00008 -0.00005 -0.00013 -3.12920 D87 3.13887 0.00000 -0.00003 0.00006 0.00003 3.13890 D88 -0.00067 0.00000 -0.00005 0.00010 0.00005 -0.00062 D89 -0.00395 0.00000 0.00004 -0.00002 0.00002 -0.00393 D90 3.13970 0.00000 0.00001 0.00002 0.00004 3.13974 D91 -0.00035 -0.00000 0.00001 -0.00001 -0.00001 -0.00036 D92 -3.13905 0.00000 -0.00004 0.00002 -0.00002 -3.13907 D93 3.13199 0.00000 0.00007 0.00004 0.00010 3.13210 D94 -0.00670 0.00000 0.00002 0.00007 0.00009 -0.00661 D95 -0.00155 0.00000 -0.00002 0.00005 0.00003 -0.00152 D96 3.14108 0.00000 -0.00007 0.00010 0.00003 3.14111 D97 3.13716 0.00000 0.00002 0.00002 0.00004 3.13720 D98 -0.00340 0.00000 -0.00003 0.00007 0.00004 -0.00336 D99 0.00068 -0.00000 0.00005 -0.00008 -0.00003 0.00065 D100 -3.14122 -0.00000 0.00002 -0.00002 0.00001 -3.14122 D101 3.14123 -0.00000 0.00010 -0.00013 -0.00003 3.14121 D102 -0.00067 -0.00000 0.00008 -0.00007 0.00001 -0.00066 D103 0.00210 0.00000 -0.00006 0.00006 0.00001 0.00211 D104 -3.14157 0.00000 -0.00003 0.00002 -0.00001 -3.14158 D105 -3.13918 -0.00000 -0.00003 -0.00000 -0.00003 -3.13921 D106 0.00034 -0.00000 -0.00001 -0.00005 -0.00005 0.00028 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013679 0.001800 NO RMS Displacement 0.003044 0.001200 NO Predicted change in Energy=-2.677315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105393 5.330622 7.713444 2 9 0 -0.399079 7.453364 1.445774 3 9 0 2.946756 10.186426 4.790249 4 8 0 2.692961 5.919444 5.019934 5 1 0 1.754531 5.730551 4.897658 6 7 0 5.287358 6.048422 1.648919 7 7 0 4.958844 8.115199 2.507817 8 7 0 4.778528 7.165295 3.467163 9 7 0 1.874640 7.715130 8.751060 10 7 0 -0.042014 9.159078 15.982111 11 6 0 5.259621 7.396218 1.442132 12 6 0 4.978447 5.941398 2.928152 13 6 0 4.411952 7.528885 4.821232 14 6 0 2.895117 7.322982 5.118418 15 6 0 1.994407 8.117179 4.099820 16 6 0 1.162874 7.426987 3.208612 17 6 0 0.402361 8.146574 2.300399 18 6 0 0.385485 9.541229 2.280383 19 6 0 1.236864 10.202353 3.141910 20 6 0 2.029002 9.510281 4.007845 21 6 0 2.548590 7.831867 6.467589 22 6 0 2.176495 7.113470 7.588747 23 6 0 1.678200 5.495938 9.347296 24 6 0 1.606331 6.842707 9.734217 25 6 0 1.254398 7.323605 11.084049 26 6 0 1.109949 6.438757 12.163392 27 6 0 0.776645 6.906945 13.425687 28 6 0 0.580941 8.280294 13.631355 29 6 0 0.725104 9.173948 12.559507 30 6 0 1.059516 8.696443 11.301581 31 6 0 0.236620 8.766901 14.931181 32 1 0 5.471450 7.855373 0.488692 33 1 0 4.889082 5.029547 3.496333 34 1 0 1.128570 6.347319 3.159422 35 1 0 -0.327404 10.053586 1.640298 36 1 0 2.578061 8.905669 6.606322 37 1 0 1.489491 4.621154 9.950173 38 1 0 1.264700 5.375421 12.031372 39 1 0 0.669713 6.216822 14.252763 40 1 0 0.574474 10.234298 12.717832 41 1 0 1.171213 9.383606 10.473684 42 1 0 4.686521 8.569591 4.967050 43 1 0 4.972291 6.905121 5.519428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075457 0.000000 3 F 5.729903 5.463492 0.000000 4 O 2.819032 4.968726 4.280689 0.000000 5 H 2.865606 4.418327 4.613865 0.965030 0.000000 6 N 6.886117 5.860946 5.698197 4.255734 4.810012 7 N 6.557027 5.502118 3.680758 4.033150 4.654622 8 N 5.342526 5.565664 3.772688 2.883199 3.639968 9 N 2.610703 7.655424 4.790068 4.220834 4.336092 10 N 9.361586 14.640425 11.629530 11.753495 11.740847 11 C 7.317458 5.658990 4.934014 4.644273 5.196226 12 C 5.614847 5.779383 5.061169 3.098303 3.783788 13 C 4.303193 5.877537 3.034844 2.363200 3.209632 14 C 3.365609 4.935285 2.882650 1.421438 1.971169 15 C 4.564591 3.635021 2.380219 2.482867 2.527860 16 C 5.057332 2.355417 3.646685 2.809759 2.465934 17 C 6.334900 1.361333 4.102962 4.195573 3.796219 18 C 7.085580 2.381448 3.643599 5.093812 4.821378 19 C 6.736990 3.620791 2.375080 4.898011 4.831940 20 C 5.586309 4.085424 1.382607 3.789364 3.892744 21 C 2.829276 5.835293 2.918210 2.402897 2.740574 22 C 1.788617 6.669725 4.227050 2.879451 3.054911 23 C 1.696849 8.401229 6.661575 4.464881 4.456473 24 C 2.572739 8.549436 6.117190 4.925205 4.964994 25 C 4.007137 9.779937 7.118408 6.388632 6.407760 26 C 4.692644 10.870783 8.472432 7.335162 7.328570 27 C 6.072898 12.049863 9.488686 8.677794 8.664147 28 C 6.785734 12.252862 9.348559 9.175555 9.173656 29 C 6.337245 11.302178 8.143845 8.444490 8.462897 30 C 5.029645 10.040401 6.941121 7.059671 7.091529 31 C 8.209509 13.564132 10.592373 10.600681 10.592217 32 H 8.360727 5.961604 5.505568 5.656852 6.145676 33 H 5.061976 6.168009 5.660411 2.817131 3.504359 34 H 4.767281 2.548261 4.550180 2.468178 1.947741 35 H 8.068952 2.608472 4.545323 6.134793 5.799437 36 H 3.772279 6.132194 2.252642 3.383396 3.698528 37 H 2.426033 9.160399 7.727916 5.238430 5.179664 38 H 4.399236 10.915168 8.854882 7.176082 7.159325 39 H 6.753460 12.910861 10.511035 9.456591 9.430339 40 H 7.171725 11.650780 8.275057 9.075439 9.101175 41 H 4.991823 9.364550 6.008203 6.637735 6.691572 42 H 4.969490 6.285593 2.381637 3.316680 4.081854 43 H 3.938510 6.763641 3.924469 2.533061 3.481407 6 7 8 9 10 6 N 0.000000 7 N 2.262121 0.000000 8 N 2.193701 1.362048 0.000000 9 N 8.053879 6.974988 6.054293 0.000000 10 N 15.605088 14.410235 13.558641 7.618835 0.000000 11 C 1.363848 1.320260 2.094165 8.061032 15.576457 12 C 1.320347 2.214154 1.352193 6.832716 14.351458 13 C 3.608556 2.448417 1.449165 4.681473 12.126853 14 C 4.402810 3.420791 2.509730 3.793579 11.402536 15 C 4.596759 3.364872 3.009596 4.670120 12.100472 16 C 4.620005 3.920987 3.634321 5.595388 12.946590 17 C 5.356291 4.561309 4.634122 6.630594 13.726321 18 C 6.052008 4.795926 5.133453 6.886354 13.713721 19 C 5.990881 4.314095 4.676847 6.168922 12.945838 20 C 5.307153 3.574956 3.653928 5.073902 12.157118 21 C 5.822466 4.644287 3.797302 2.383710 9.949816 22 C 6.789208 5.878842 4.874497 1.343162 8.919353 23 C 8.520344 8.025063 6.853813 2.306274 7.771647 24 C 8.919243 8.067183 7.031562 1.341532 6.864313 25 C 10.339852 9.375569 8.394135 2.445573 5.388939 26 C 11.320655 10.528750 9.466294 3.722619 4.828021 27 C 12.640248 11.753746 10.735643 4.869383 3.503942 28 C 13.065618 11.955182 11.053224 5.080388 2.585806 29 C 12.232089 10.958192 10.155573 4.237198 3.507551 30 C 10.865567 9.637058 8.806451 2.851764 4.830607 31 C 14.467846 13.306543 12.434540 6.479446 1.155809 32 H 2.155247 2.099319 3.134906 9.012405 16.496787 33 H 2.147014 3.240877 2.138807 6.626566 14.045049 34 H 4.434690 4.268605 3.753131 5.804648 13.179439 35 H 6.896880 5.696872 6.144119 7.802584 14.372516 36 H 6.330876 4.805280 4.210140 2.551878 9.738297 37 H 9.239681 8.923756 7.701938 3.340494 7.702113 38 H 11.154821 10.575972 9.428485 4.075134 5.624224 39 H 13.424154 12.646907 11.580637 5.827994 3.486269 40 H 12.737883 11.311838 10.614506 4.875645 3.491658 41 H 10.292841 8.911232 8.186878 2.499211 5.644918 42 H 4.210379 2.515643 2.056739 4.791192 12.001589 43 H 3.976687 3.245654 2.077745 4.549177 11.819109 11 12 13 14 15 11 C 0.000000 12 C 2.098527 0.000000 13 C 3.486325 2.534716 0.000000 14 C 4.371650 3.323598 1.559328 0.000000 15 C 4.271383 3.874445 2.590569 1.574665 0.000000 16 C 4.461472 4.104173 3.628696 2.580473 1.400737 17 C 4.989251 5.118343 4.776292 3.851411 2.402788 18 C 5.390820 5.871430 5.168934 4.390138 2.815475 19 C 5.190974 5.674582 4.477582 3.866156 2.416488 20 C 4.635628 4.754144 3.204057 2.601500 1.396564 21 C 5.726666 4.691023 2.504877 1.483007 2.448439 22 C 6.882332 5.562898 3.581756 2.581248 3.634997 23 C 8.884214 7.231562 5.664939 4.764702 5.874257 24 C 9.078082 7.648925 5.699103 4.816351 5.789759 25 C 10.440960 9.071808 7.016777 6.187141 7.068015 26 C 11.536114 10.025083 8.123971 7.321225 8.283753 27 C 12.803986 11.348377 9.361566 8.583224 9.482585 28 C 13.086206 11.805382 9.636364 8.873666 9.637150 29 C 12.137471 11.013778 8.728114 7.968992 8.619408 30 C 10.795379 9.646896 7.388974 6.594493 7.285254 31 C 14.459037 13.211400 11.008049 10.268536 10.992285 32 H 1.079233 3.139636 4.472140 5.324969 5.019822 33 H 3.155657 1.078095 2.868747 3.444837 4.275139 34 H 4.595091 3.878120 3.865011 2.812520 2.183214 35 H 6.189970 6.835255 6.241310 5.471577 3.897400 36 H 6.011495 5.298839 2.906069 2.195286 2.691639 37 H 9.710902 7.951392 6.580404 5.711525 6.834015 38 H 11.496740 9.847886 8.156514 7.364794 8.423730 39 H 13.659082 12.119731 10.231307 9.466377 10.413858 40 H 12.535817 11.561220 9.187044 8.462401 8.987132 41 H 10.111070 9.125727 6.774407 5.991402 6.550392 42 H 3.759029 3.339120 1.086149 2.187711 2.864305 43 H 4.116804 2.764690 1.091119 2.156402 3.514565 16 17 18 19 20 16 C 0.000000 17 C 1.386014 0.000000 18 C 2.436383 1.394902 0.000000 19 C 2.777153 2.372924 1.379913 0.000000 20 C 2.393546 2.724157 2.384582 1.362457 0.000000 21 C 3.564417 4.697959 5.013346 4.289519 3.022811 22 C 4.506807 5.672873 6.105773 5.495314 4.311534 23 C 6.455847 7.636255 8.244801 7.800765 6.689376 24 C 6.566701 7.642727 8.020731 7.408255 6.331346 25 C 7.876648 8.863169 9.120164 8.447785 7.446760 26 C 9.009300 10.034737 10.383836 9.775884 8.763097 27 C 10.237590 11.200393 11.459069 10.808681 9.850965 28 C 10.473794 11.333152 11.422466 10.684241 9.809266 29 C 9.522749 10.315472 10.291288 9.487394 8.657032 30 C 8.192579 9.041874 9.085702 8.299364 7.402758 31 C 11.835199 12.647092 12.675347 11.918386 11.094346 32 H 5.113248 5.390987 5.649718 5.520833 5.193612 33 H 4.440173 5.592565 6.489700 6.342101 5.340289 34 H 1.081332 2.121937 3.394988 3.856594 3.396310 35 H 3.402875 2.145923 1.086476 2.173455 3.384244 36 H 3.966572 4.883735 4.891326 3.934762 2.723804 37 H 7.309448 8.492908 9.178869 8.807159 7.714007 38 H 9.058719 10.154544 10.639961 10.115463 9.058599 39 H 11.121196 12.110097 12.428610 11.817664 10.846792 40 H 9.932395 10.625965 10.462141 9.598857 8.860233 41 H 7.523942 8.302047 8.232399 7.377640 6.523721 42 H 4.100456 5.063991 5.163446 4.230506 2.977815 43 H 4.485964 5.726047 6.203166 5.520666 4.211258 21 22 23 24 25 21 C 0.000000 22 C 1.382586 0.000000 23 C 3.808786 2.440738 0.000000 24 C 3.540783 2.236390 1.403090 0.000000 25 C 4.821303 3.620988 2.556616 1.475522 0.000000 26 C 6.037600 4.745538 3.023609 2.512063 1.403141 27 C 7.239502 6.006005 4.408743 3.784106 2.425927 28 C 7.442598 6.357702 5.225875 4.278523 2.803135 29 C 6.499057 5.573200 4.975384 3.767427 2.425056 30 C 5.131501 4.187909 3.800688 2.488367 1.403560 31 C 8.823371 7.772276 6.630017 5.708508 4.233131 32 H 6.655139 7.862438 9.921217 10.071960 11.416124 33 H 4.707364 5.333734 6.690371 7.278407 8.720497 34 H 3.894138 4.615632 6.270305 6.610718 7.985529 35 H 6.042360 7.092098 9.175643 8.919675 9.956874 36 H 1.083127 2.082881 4.466425 3.870891 4.930014 37 H 4.853737 3.501420 1.079036 2.235082 2.940100 38 H 6.215962 4.856861 2.718413 2.747101 2.166322 39 H 8.169914 6.890826 5.059677 4.656849 3.406990 40 H 6.980998 6.213980 5.918680 4.633527 3.406417 41 H 4.511525 3.806176 4.079184 2.681847 2.150132 42 H 2.714150 3.910731 6.138722 5.932587 7.123878 43 H 2.762644 3.484533 5.243035 5.394260 6.705436 26 27 28 29 30 26 C 0.000000 27 C 1.386969 0.000000 28 C 2.413716 1.402385 0.000000 29 C 2.790391 2.427391 1.402947 0.000000 30 C 2.417107 2.791799 2.414552 1.386442 0.000000 31 C 3.720701 2.453074 1.429997 2.455431 3.722381 32 H 12.543050 13.795164 14.029513 13.037293 11.708592 33 H 9.559583 10.910034 11.482426 10.800736 9.435762 34 H 9.004453 10.287528 10.662910 9.824164 8.474544 35 H 11.219112 12.248089 12.155456 11.005029 9.854226 36 H 6.254760 7.331011 7.330120 6.240659 4.939150 37 H 2.888957 4.220449 5.269333 5.302909 4.314993 38 H 1.082617 2.127881 3.386112 3.872841 3.406447 39 H 2.146750 1.082479 2.156837 3.408047 3.874267 40 H 3.873018 3.407816 2.157012 1.082635 2.146167 41 H 3.395733 3.873480 3.396557 2.143274 1.081703 42 H 8.313824 9.465732 9.592167 8.585073 7.300517 43 H 7.699184 8.950553 9.326222 8.529296 7.207770 31 32 33 34 35 31 C 0.000000 32 H 15.388951 0.000000 33 H 12.898410 4.167775 0.000000 34 H 12.050902 5.316732 3.998936 0.000000 35 H 13.364926 6.307539 7.476467 4.261925 0.000000 36 H 8.648981 6.848374 5.480619 4.530706 5.866928 37 H 6.600557 10.762704 7.305892 7.015996 10.092891 38 H 4.579080 12.533171 9.279152 8.926064 11.506279 39 H 2.674084 14.669397 11.615227 11.103594 13.220790 40 H 2.676997 13.386244 11.434217 10.333383 11.115656 41 H 4.595983 10.978507 9.025731 7.919551 8.984623 42 H 10.914415 4.602381 3.838744 4.567826 6.197497 43 H 10.699248 5.143971 2.760003 4.544774 7.283355 36 37 38 39 40 36 H 0.000000 37 H 5.542868 0.000000 38 H 6.604448 2.225049 0.000000 39 H 8.327049 4.661596 2.448784 0.000000 40 H 6.567356 6.324918 4.955434 4.301767 0.000000 41 H 4.142962 4.801699 4.301241 4.955952 2.473049 42 H 2.691797 7.116367 8.474446 10.387240 8.930555 43 H 3.303918 6.080946 7.647982 9.759974 9.068696 41 42 43 41 H 0.000000 42 H 6.583543 0.000000 43 H 6.718314 1.776865 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): 0.3074047 0.0579674 0.0548016 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 2788.0576471886 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.78D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.001482 -0.001193 0.000825 Rot= 1.000000 0.000022 -0.000013 -0.000070 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2329 2150. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3222 1101. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550753 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002511 0.000058550 0.000028427 2 9 -0.000018853 -0.000015306 -0.000035338 3 9 -0.000076407 -0.000063011 -0.000060275 4 8 0.000005803 0.000087114 -0.000022818 5 1 -0.000012165 -0.000014050 -0.000000117 6 7 0.000004176 0.000030809 -0.000034262 7 7 0.000005513 -0.000042190 -0.000001901 8 7 0.000018576 -0.000007823 -0.000056753 9 7 0.000005236 0.000027987 0.000000726 10 7 0.000012217 -0.000004156 -0.000003853 11 6 -0.000000994 0.000029592 -0.000039121 12 6 -0.000017867 0.000022953 0.000099438 13 6 -0.000003697 0.000000032 0.000049852 14 6 -0.000014211 -0.000071243 0.000117939 15 6 -0.000030594 0.000062073 -0.000048114 16 6 0.000006952 -0.000010008 -0.000004363 17 6 0.000018349 0.000055033 0.000047775 18 6 0.000018569 -0.000059840 0.000007585 19 6 -0.000056509 0.000051467 -0.000044252 20 6 0.000153551 -0.000013281 0.000120535 21 6 0.000018661 -0.000036339 -0.000094639 22 6 -0.000010909 -0.000062461 0.000019739 23 6 0.000019598 0.000002971 -0.000041288 24 6 -0.000024837 -0.000012965 0.000037055 25 6 0.000007302 0.000032514 -0.000006251 26 6 -0.000000022 0.000007388 -0.000014920 27 6 -0.000001632 0.000026281 0.000000098 28 6 0.000018252 -0.000019056 -0.000030679 29 6 -0.000004175 -0.000006801 0.000029730 30 6 0.000013356 -0.000048322 -0.000023772 31 6 -0.000025488 0.000014939 0.000030079 32 1 0.000004793 0.000003875 -0.000019234 33 1 -0.000003037 -0.000011587 0.000005943 34 1 -0.000009068 -0.000008159 0.000002472 35 1 -0.000012917 0.000006148 -0.000006083 36 1 0.000008974 0.000013344 0.000007291 37 1 -0.000002061 -0.000017058 0.000001771 38 1 0.000000846 -0.000016349 -0.000008442 39 1 -0.000000560 -0.000004554 0.000012068 40 1 -0.000001376 0.000007046 0.000007453 41 1 0.000001332 0.000006888 -0.000010356 42 1 -0.000008422 0.000004610 -0.000012851 43 1 -0.000003747 -0.000007056 -0.000006293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153551 RMS 0.000035870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115828 RMS 0.000017906 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.08D-07 DEPred=-2.68D-07 R= 7.79D-01 Trust test= 7.79D-01 RLast= 9.19D-03 DXMaxT set to 1.04D-01 ITU= 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00150 0.00303 0.00843 0.01075 0.01080 Eigenvalues --- 0.01206 0.01454 0.01513 0.01613 0.01757 Eigenvalues --- 0.01759 0.01781 0.01976 0.02045 0.02051 Eigenvalues --- 0.02105 0.02112 0.02116 0.02123 0.02155 Eigenvalues --- 0.02157 0.02185 0.02189 0.02192 0.02214 Eigenvalues --- 0.02262 0.02266 0.02292 0.02301 0.02397 Eigenvalues --- 0.02465 0.02484 0.02503 0.03161 0.03285 Eigenvalues --- 0.04152 0.04693 0.05452 0.06454 0.07468 Eigenvalues --- 0.07834 0.08466 0.09507 0.12959 0.13386 Eigenvalues --- 0.15844 0.15915 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16055 0.16130 Eigenvalues --- 0.16296 0.17168 0.20361 0.21993 0.22057 Eigenvalues --- 0.22314 0.22988 0.23495 0.23592 0.23733 Eigenvalues --- 0.23973 0.24228 0.24596 0.24933 0.24979 Eigenvalues --- 0.25008 0.25136 0.25315 0.25766 0.25936 Eigenvalues --- 0.26409 0.26677 0.27116 0.30299 0.33351 Eigenvalues --- 0.33800 0.34583 0.34756 0.35149 0.35216 Eigenvalues --- 0.35318 0.35528 0.35546 0.35638 0.35704 Eigenvalues --- 0.35811 0.35909 0.36061 0.36171 0.37061 Eigenvalues --- 0.39111 0.40859 0.41190 0.41481 0.42175 Eigenvalues --- 0.42951 0.43129 0.43606 0.44507 0.45265 Eigenvalues --- 0.45402 0.45915 0.46431 0.46793 0.47947 Eigenvalues --- 0.48589 0.48794 0.50111 0.51095 0.52471 Eigenvalues --- 0.52932 0.53428 0.54190 0.54486 0.55375 Eigenvalues --- 0.59968 0.66385 1.30786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.06133279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20424 -0.12060 0.03282 -0.03229 -0.04461 RFO-DIIS coefs: -0.04186 0.00989 -0.00758 Iteration 1 RMS(Cart)= 0.00211500 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38000 -0.00005 0.00005 -0.00024 -0.00019 3.37980 R2 3.20658 -0.00003 0.00005 -0.00015 -0.00010 3.20647 R3 2.57255 0.00004 -0.00008 0.00013 0.00004 2.57259 R4 2.61275 -0.00012 -0.00005 -0.00020 -0.00025 2.61250 R5 1.82364 0.00001 -0.00004 0.00002 -0.00002 1.82363 R6 2.68613 -0.00007 0.00008 -0.00018 -0.00010 2.68603 R7 2.57730 0.00000 0.00002 0.00001 0.00003 2.57733 R8 2.49509 0.00007 -0.00005 0.00013 0.00008 2.49517 R9 2.57390 0.00001 -0.00001 0.00001 -0.00000 2.57389 R10 2.49493 0.00000 -0.00001 0.00000 -0.00001 2.49492 R11 2.55527 -0.00005 0.00003 -0.00011 -0.00008 2.55519 R12 2.73853 0.00004 -0.00004 0.00013 0.00009 2.73861 R13 2.53821 0.00001 -0.00006 0.00004 -0.00002 2.53819 R14 2.53513 0.00001 0.00005 0.00002 0.00007 2.53520 R15 2.18416 -0.00001 0.00001 -0.00000 0.00000 2.18417 R16 2.03945 0.00002 -0.00002 0.00004 0.00002 2.03947 R17 2.03730 0.00001 -0.00001 0.00003 0.00002 2.03732 R18 2.94670 0.00001 -0.00005 0.00006 0.00001 2.94671 R19 2.05252 0.00000 -0.00000 -0.00001 -0.00001 2.05252 R20 2.06192 -0.00000 0.00000 -0.00001 -0.00001 2.06190 R21 2.97568 0.00002 0.00005 0.00009 0.00014 2.97583 R22 2.80248 -0.00007 0.00001 -0.00022 -0.00020 2.80227 R23 2.64701 0.00000 0.00001 -0.00001 -0.00001 2.64700 R24 2.63912 -0.00004 0.00008 -0.00008 0.00000 2.63913 R25 2.61919 -0.00001 0.00001 -0.00004 -0.00003 2.61916 R26 2.04342 0.00001 0.00002 0.00001 0.00002 2.04345 R27 2.63598 -0.00004 0.00007 -0.00009 -0.00002 2.63596 R28 2.60766 0.00001 -0.00005 0.00006 0.00001 2.60767 R29 2.05314 0.00001 -0.00001 0.00003 0.00002 2.05316 R30 2.57467 0.00008 -0.00005 0.00017 0.00012 2.57479 R31 2.61271 0.00002 0.00001 0.00003 0.00004 2.61275 R32 2.04681 0.00001 -0.00000 0.00004 0.00004 2.04685 R33 2.65146 0.00001 -0.00005 0.00005 0.00001 2.65146 R34 2.03908 0.00002 -0.00001 0.00003 0.00002 2.03910 R35 2.78833 -0.00002 0.00002 -0.00006 -0.00004 2.78829 R36 2.65155 -0.00001 0.00001 -0.00001 -0.00000 2.65155 R37 2.65234 -0.00003 0.00002 -0.00007 -0.00005 2.65229 R38 2.62099 0.00002 -0.00000 0.00004 0.00004 2.62103 R39 2.04585 0.00002 -0.00002 0.00003 0.00001 2.04586 R40 2.65012 -0.00001 0.00001 -0.00003 -0.00002 2.65010 R41 2.04559 0.00001 -0.00001 0.00002 0.00000 2.04559 R42 2.65119 -0.00001 0.00001 -0.00003 -0.00002 2.65117 R43 2.70230 0.00003 -0.00003 0.00008 0.00005 2.70235 R44 2.61999 0.00003 -0.00002 0.00006 0.00005 2.62004 R45 2.04588 0.00001 -0.00001 0.00001 -0.00000 2.04588 R46 2.04412 0.00001 -0.00001 0.00003 0.00001 2.04414 A1 1.55082 0.00001 -0.00003 0.00005 0.00003 1.55085 A2 1.91809 0.00002 0.00003 0.00011 0.00014 1.91823 A3 1.79491 0.00002 -0.00009 0.00011 0.00002 1.79493 A4 1.79148 0.00004 -0.00009 0.00011 0.00002 1.79150 A5 1.90805 0.00000 0.00003 0.00002 0.00004 1.90810 A6 2.11371 0.00003 -0.00002 0.00012 0.00010 2.11381 A7 2.26134 -0.00003 -0.00001 -0.00014 -0.00015 2.26119 A8 1.96907 -0.00001 0.00001 -0.00004 -0.00003 1.96904 A9 2.00470 -0.00004 0.00012 -0.00016 -0.00004 2.00465 A10 2.15363 0.00002 -0.00006 0.00005 -0.00001 2.15362 A11 2.12483 0.00003 -0.00006 0.00012 0.00005 2.12489 A12 1.92563 -0.00002 0.00004 -0.00008 -0.00004 1.92559 A13 2.21250 0.00001 -0.00001 0.00005 0.00004 2.21254 A14 2.14506 0.00001 -0.00003 0.00003 -0.00000 2.14505 A15 1.97253 0.00001 -0.00003 0.00000 -0.00002 1.97250 A16 1.87748 -0.00001 0.00007 -0.00011 -0.00004 1.87743 A17 1.90135 -0.00000 -0.00005 -0.00000 -0.00005 1.90130 A18 1.92499 -0.00001 0.00009 -0.00006 0.00003 1.92502 A19 1.87770 0.00000 -0.00002 0.00004 0.00002 1.87773 A20 1.90925 0.00001 -0.00007 0.00014 0.00007 1.90932 A21 1.82918 0.00002 -0.00001 0.00010 0.00009 1.82927 A22 1.95179 -0.00001 0.00011 -0.00011 -0.00000 1.95179 A23 1.94832 0.00001 -0.00013 0.00023 0.00009 1.94842 A24 1.94607 -0.00002 0.00018 -0.00016 0.00002 1.94609 A25 1.93411 -0.00001 0.00011 -0.00009 0.00002 1.93413 A26 1.85643 0.00001 -0.00025 0.00004 -0.00022 1.85621 A27 2.09741 -0.00001 0.00007 -0.00008 -0.00001 2.09741 A28 2.13122 -0.00002 -0.00001 -0.00002 -0.00003 2.13119 A29 2.05366 0.00003 -0.00006 0.00010 0.00004 2.05370 A30 2.07925 -0.00001 0.00009 -0.00008 0.00001 2.07926 A31 2.14094 0.00001 0.00010 0.00002 0.00013 2.14106 A32 2.06140 0.00000 -0.00019 0.00007 -0.00013 2.06128 A33 2.06012 0.00000 -0.00000 0.00001 0.00001 2.06013 A34 2.08632 -0.00001 0.00006 -0.00003 0.00003 2.08635 A35 2.13545 0.00001 -0.00007 0.00003 -0.00003 2.13542 A36 2.05172 0.00002 -0.00003 0.00011 0.00007 2.05179 A37 2.08046 -0.00001 -0.00001 -0.00008 -0.00009 2.08037 A38 2.14923 -0.00001 0.00004 -0.00003 0.00001 2.14924 A39 2.10849 -0.00002 0.00010 -0.00016 -0.00007 2.10842 A40 2.05669 -0.00000 0.00004 -0.00000 0.00004 2.05673 A41 2.09114 0.00002 -0.00000 0.00001 0.00001 2.09115 A42 2.13430 -0.00002 -0.00004 0.00000 -0.00004 2.13427 A43 2.24250 0.00004 0.00001 0.00014 0.00015 2.24265 A44 2.03796 -0.00001 -0.00001 -0.00005 -0.00006 2.03790 A45 2.00269 -0.00002 -0.00001 -0.00009 -0.00009 2.00259 A46 1.95761 0.00001 0.00001 0.00004 0.00004 1.95765 A47 2.19588 0.00000 -0.00001 -0.00001 -0.00001 2.19586 A48 2.12876 -0.00001 0.00001 -0.00003 -0.00002 2.12874 A49 1.95189 -0.00000 0.00002 -0.00000 0.00002 1.95191 A50 2.09789 -0.00001 -0.00002 -0.00005 -0.00007 2.09781 A51 2.23335 0.00001 -0.00000 0.00006 0.00006 2.23341 A52 1.99531 -0.00001 -0.00001 -0.00004 -0.00006 1.99525 A53 2.10155 -0.00002 -0.00000 -0.00004 -0.00005 2.10151 A54 2.18625 0.00002 0.00002 0.00009 0.00010 2.18635 A55 2.12085 -0.00000 0.00001 -0.00003 -0.00002 2.12083 A56 2.08712 -0.00000 0.00001 -0.00001 -0.00000 2.08711 A57 2.07522 0.00001 -0.00001 0.00004 0.00002 2.07524 A58 2.10825 -0.00000 0.00001 -0.00003 -0.00002 2.10824 A59 2.10699 -0.00000 0.00001 -0.00002 -0.00001 2.10698 A60 2.06790 0.00001 -0.00002 0.00005 0.00003 2.06793 A61 2.09160 0.00000 -0.00000 -0.00001 -0.00001 2.09160 A62 2.09891 0.00000 -0.00001 0.00003 0.00002 2.09894 A63 2.09266 -0.00001 0.00001 -0.00002 -0.00001 2.09265 A64 2.09141 -0.00000 0.00000 0.00002 0.00002 2.09143 A65 2.09457 0.00000 -0.00000 0.00000 -0.00000 2.09456 A66 2.09721 -0.00000 0.00000 -0.00003 -0.00002 2.09719 A67 2.09276 -0.00000 -0.00000 -0.00002 -0.00002 2.09274 A68 2.09191 -0.00001 0.00001 -0.00002 -0.00001 2.09190 A69 2.09852 0.00001 -0.00001 0.00004 0.00003 2.09855 A70 2.10712 -0.00000 0.00001 -0.00001 -0.00000 2.10712 A71 2.08105 -0.00000 -0.00000 0.00001 0.00001 2.08106 A72 2.09501 0.00000 -0.00001 -0.00000 -0.00001 2.09500 A73 3.14058 -0.00000 0.00008 -0.00006 0.00001 3.14060 A74 3.14119 0.00002 -0.00013 0.00060 0.00047 3.14167 D1 -0.00648 0.00000 -0.00024 0.00041 0.00017 -0.00631 D2 3.08887 0.00000 -0.00000 0.00042 0.00042 3.08929 D3 -0.00093 -0.00000 0.00024 -0.00034 -0.00011 -0.00104 D4 3.13018 -0.00000 0.00013 -0.00013 0.00001 3.13018 D5 -2.81376 0.00001 0.00202 -0.00050 0.00153 -2.81223 D6 -0.70281 -0.00001 0.00230 -0.00069 0.00160 -0.70120 D7 1.37477 0.00000 0.00196 -0.00057 0.00139 1.37616 D8 0.00303 0.00000 -0.00004 0.00009 0.00004 0.00307 D9 3.13757 -0.00000 0.00002 -0.00006 -0.00004 3.13753 D10 -0.00331 0.00000 0.00001 -0.00001 0.00000 -0.00330 D11 3.13865 -0.00000 0.00007 -0.00008 -0.00001 3.13865 D12 -0.00071 0.00000 -0.00005 0.00011 0.00007 -0.00064 D13 -3.12943 0.00000 0.00004 0.00016 0.00020 -3.12924 D14 -0.00147 -0.00000 0.00006 -0.00013 -0.00007 -0.00154 D15 -3.13614 0.00000 -0.00001 0.00002 0.00001 -3.13612 D16 0.00267 -0.00000 0.00003 -0.00007 -0.00004 0.00263 D17 -3.13927 0.00000 -0.00003 -0.00000 -0.00003 -3.13930 D18 3.12998 -0.00000 -0.00007 -0.00012 -0.00019 3.12979 D19 -0.01196 -0.00000 -0.00013 -0.00005 -0.00018 -0.01214 D20 1.76631 -0.00001 -0.00059 -0.00011 -0.00070 1.76562 D21 -0.36287 0.00000 -0.00074 0.00005 -0.00069 -0.36355 D22 -2.43076 -0.00000 -0.00066 -0.00005 -0.00072 -2.43148 D23 -1.35953 -0.00001 -0.00048 -0.00006 -0.00054 -1.36007 D24 2.79447 0.00000 -0.00063 0.00010 -0.00052 2.79395 D25 0.72658 -0.00000 -0.00055 -0.00000 -0.00056 0.72602 D26 0.01247 -0.00000 0.00018 -0.00037 -0.00019 0.01228 D27 -3.08492 -0.00000 -0.00005 -0.00037 -0.00042 -3.08535 D28 -0.01349 0.00000 0.00000 0.00011 0.00011 -0.01338 D29 3.14108 0.00000 -0.00006 0.00004 -0.00002 3.14106 D30 1.13403 -0.00001 0.00024 0.00016 0.00040 1.13442 D31 -0.98069 0.00001 0.00001 0.00032 0.00033 -0.98036 D32 -3.04505 0.00001 0.00014 0.00044 0.00058 -3.04447 D33 -3.04687 -0.00002 0.00038 -0.00003 0.00035 -3.04653 D34 1.12160 0.00000 0.00015 0.00013 0.00028 1.12188 D35 -0.94276 0.00000 0.00028 0.00025 0.00052 -0.94224 D36 -0.96565 -0.00001 0.00033 0.00013 0.00045 -0.96519 D37 -3.08036 0.00001 0.00010 0.00029 0.00039 -3.07997 D38 1.13847 0.00001 0.00023 0.00041 0.00063 1.13910 D39 -0.03848 0.00001 0.00003 0.00035 0.00038 -0.03810 D40 -3.13349 0.00001 -0.00009 0.00033 0.00024 -3.13325 D41 2.00317 0.00001 0.00021 0.00029 0.00050 2.00367 D42 -1.09184 0.00001 0.00008 0.00028 0.00036 -1.09147 D43 -2.16964 -0.00001 0.00029 0.00011 0.00040 -2.16924 D44 1.01854 -0.00001 0.00017 0.00010 0.00026 1.01880 D45 0.09214 0.00000 -0.00136 -0.00015 -0.00151 0.09064 D46 -3.03934 0.00000 -0.00102 -0.00030 -0.00132 -3.04066 D47 -1.93965 -0.00002 -0.00134 -0.00035 -0.00169 -1.94134 D48 1.21206 -0.00002 -0.00100 -0.00051 -0.00151 1.21055 D49 2.22550 0.00000 -0.00146 -0.00013 -0.00159 2.22391 D50 -0.90598 0.00000 -0.00113 -0.00028 -0.00141 -0.90739 D51 -3.11578 -0.00000 -0.00010 -0.00003 -0.00012 -3.11591 D52 -0.03600 0.00000 -0.00017 0.00021 0.00004 -0.03596 D53 -0.01874 -0.00000 0.00002 -0.00001 0.00000 -0.01874 D54 3.06104 0.00000 -0.00006 0.00022 0.00017 3.06121 D55 0.06687 -0.00000 0.00035 -0.00020 0.00015 0.06702 D56 -3.12409 0.00000 0.00021 0.00014 0.00034 -3.12374 D57 -3.02925 -0.00000 0.00023 -0.00021 0.00001 -3.02923 D58 0.06298 0.00000 0.00009 0.00013 0.00021 0.06319 D59 -3.14027 -0.00001 0.00002 -0.00027 -0.00025 -3.14052 D60 -0.05353 -0.00000 -0.00016 -0.00002 -0.00018 -0.05371 D61 0.06031 -0.00001 0.00008 -0.00050 -0.00042 0.05989 D62 -3.13613 -0.00000 -0.00010 -0.00025 -0.00035 -3.13648 D63 -3.11563 0.00001 0.00001 0.00021 0.00022 -3.11541 D64 0.08786 0.00001 0.00015 0.00023 0.00038 0.08824 D65 0.08161 -0.00000 0.00019 -0.00004 0.00015 0.08176 D66 -2.99809 0.00000 0.00033 -0.00002 0.00031 -2.99778 D67 -0.03700 0.00000 -0.00009 0.00016 0.00007 -0.03693 D68 3.04007 0.00000 -0.00023 0.00013 -0.00010 3.03996 D69 3.05641 0.00000 -0.00020 0.00014 -0.00005 3.05636 D70 -0.03487 -0.00001 -0.00005 -0.00020 -0.00025 -0.03512 D71 0.06342 -0.00000 0.00007 -0.00010 -0.00003 0.06339 D72 -3.12866 0.00000 0.00033 -0.00009 0.00024 -3.12842 D73 -3.08812 0.00000 -0.00026 0.00006 -0.00021 -3.08832 D74 0.00299 0.00000 0.00000 0.00006 0.00007 0.00305 D75 0.00832 -0.00000 -0.00019 0.00022 0.00003 0.00835 D76 3.13620 0.00000 -0.00012 0.00029 0.00016 3.13637 D77 -3.12178 -0.00000 -0.00008 -0.00002 -0.00010 -3.12187 D78 0.00610 0.00000 -0.00001 0.00005 0.00004 0.00615 D79 -3.02055 -0.00000 -0.00067 -0.00029 -0.00096 -3.02151 D80 0.11977 -0.00000 -0.00068 -0.00026 -0.00093 0.11884 D81 0.13553 -0.00001 -0.00074 -0.00036 -0.00111 0.13442 D82 -3.00733 -0.00001 -0.00075 -0.00033 -0.00108 -3.00841 D83 -3.13980 -0.00000 0.00000 -0.00003 -0.00003 -3.13983 D84 0.01114 -0.00000 -0.00005 -0.00008 -0.00012 0.01101 D85 0.00305 -0.00000 0.00001 -0.00006 -0.00005 0.00300 D86 -3.12920 -0.00000 -0.00004 -0.00011 -0.00015 -3.12934 D87 3.13890 0.00000 0.00001 0.00002 0.00003 3.13892 D88 -0.00062 0.00000 0.00001 0.00002 0.00003 -0.00059 D89 -0.00393 0.00000 -0.00000 0.00005 0.00005 -0.00388 D90 3.13974 0.00000 0.00000 0.00006 0.00006 3.13980 D91 -0.00036 0.00000 -0.00000 0.00002 0.00002 -0.00034 D92 -3.13907 0.00000 -0.00002 0.00001 -0.00001 -3.13907 D93 3.13210 0.00000 0.00004 0.00007 0.00011 3.13221 D94 -0.00661 0.00000 0.00003 0.00006 0.00009 -0.00652 D95 -0.00152 0.00000 -0.00001 0.00002 0.00001 -0.00150 D96 3.14111 -0.00000 -0.00001 -0.00001 -0.00002 3.14109 D97 3.13720 0.00000 0.00001 0.00003 0.00004 3.13724 D98 -0.00336 -0.00000 0.00001 -0.00000 0.00000 -0.00335 D99 0.00065 -0.00000 0.00001 -0.00003 -0.00001 0.00063 D100 -3.14122 -0.00000 0.00002 -0.00003 -0.00001 -3.14123 D101 3.14121 0.00000 0.00002 0.00001 0.00002 3.14123 D102 -0.00066 0.00000 0.00002 -0.00000 0.00002 -0.00064 D103 0.00211 -0.00000 -0.00001 -0.00001 -0.00002 0.00209 D104 -3.14158 -0.00000 -0.00001 -0.00002 -0.00003 3.14158 D105 -3.13921 -0.00000 -0.00001 -0.00000 -0.00002 -3.13923 D106 0.00028 -0.00000 -0.00002 -0.00001 -0.00003 0.00026 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010301 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-1.443504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104343 5.330360 7.713246 2 9 0 -0.400230 7.451681 1.448281 3 9 0 2.947290 10.185851 4.790041 4 8 0 2.694978 5.918878 5.020233 5 1 0 1.756769 5.729548 4.897006 6 7 0 5.287596 6.050246 1.647505 7 7 0 4.957872 8.116537 2.507054 8 7 0 4.779216 7.166277 3.466355 9 7 0 1.875683 7.714888 8.751123 10 7 0 -0.041925 9.160145 15.981607 11 6 0 5.258400 7.398064 1.440959 12 6 0 4.979846 5.942690 2.927016 13 6 0 4.413199 7.529117 4.820827 14 6 0 2.896599 7.322441 5.118692 15 6 0 1.994967 8.116367 4.100581 16 6 0 1.162906 7.425893 3.210091 17 6 0 0.401496 8.145192 2.302427 18 6 0 0.384109 9.539830 2.282474 19 6 0 1.235951 10.201320 3.143272 20 6 0 2.029165 9.509474 4.008505 21 6 0 2.550378 7.831237 6.467857 22 6 0 2.177354 7.113049 7.588867 23 6 0 1.676423 5.495817 9.346836 24 6 0 1.605847 6.842584 9.734016 25 6 0 1.253899 7.323712 11.083739 26 6 0 1.106751 6.438745 12.162620 27 6 0 0.773493 6.907171 13.424861 28 6 0 0.580551 8.280843 13.630887 29 6 0 0.727385 9.174601 12.559499 30 6 0 1.061730 8.696848 11.301622 31 6 0 0.236257 8.767707 14.930652 32 1 0 5.469033 7.857574 0.487413 33 1 0 4.891812 5.030663 3.495140 34 1 0 1.128634 6.346205 3.161020 35 1 0 -0.329646 10.051875 1.643088 36 1 0 2.580749 8.905005 6.606805 37 1 0 1.486498 4.621066 9.949397 38 1 0 1.259249 5.375122 12.030263 39 1 0 0.664451 6.216980 14.251608 40 1 0 0.578865 10.235201 12.718137 41 1 0 1.175464 9.384089 10.474057 42 1 0 4.687421 8.569871 4.966921 43 1 0 4.974173 6.905234 5.518400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072671 0.000000 3 F 5.729877 5.463418 0.000000 4 O 2.819136 4.968766 4.280621 0.000000 5 H 2.865549 4.417249 4.613829 0.965021 0.000000 6 N 6.888001 5.861320 5.696999 4.256080 4.809245 7 N 6.558189 5.502026 3.679203 4.033170 4.653670 8 N 5.344307 5.566035 3.771727 2.883503 3.639524 9 N 2.610642 7.653794 4.790007 4.220953 4.337042 10 N 9.361597 14.637786 11.629214 11.753645 11.741919 11 C 7.318816 5.658889 4.932478 4.644386 5.195154 12 C 5.617069 5.780046 5.060293 3.098830 3.783453 13 C 4.304816 5.877854 3.034481 2.363243 3.209497 14 C 3.365676 4.935352 2.882654 1.421385 1.971209 15 C 4.563458 3.635034 2.380134 2.482888 2.527436 16 C 5.055292 2.355426 3.646593 2.809795 2.464942 17 C 6.332451 1.361355 4.102875 4.195593 3.795252 18 C 7.083230 2.381477 3.643506 5.093794 4.820604 19 C 6.735356 3.620856 2.375031 4.898066 4.831519 20 C 5.585316 4.085489 1.382476 3.789364 3.892489 21 C 2.829193 5.834920 2.918358 2.402841 2.741256 22 C 1.788514 6.668238 4.227096 2.879560 3.055664 23 C 1.696793 8.397920 6.661524 4.464967 4.456689 24 C 2.572709 8.546855 6.117171 4.925362 4.965711 25 C 4.007110 9.777247 7.118289 6.388770 6.408580 26 C 4.692615 10.867110 8.472503 7.335286 7.329026 27 C 6.072894 12.046268 9.488691 8.677938 8.664753 28 C 6.785703 12.250115 9.348318 9.175677 9.174599 29 C 6.337221 11.300404 8.143407 8.444625 8.464149 30 C 5.029585 10.038729 6.940688 7.059778 7.092746 31 C 8.209509 13.561392 10.592111 10.600827 10.593225 32 H 8.361855 5.961231 5.503878 5.656888 6.144421 33 H 5.064802 6.169008 5.659850 2.817963 3.504591 34 H 4.765157 2.548132 4.550176 2.468342 1.946399 35 H 8.066216 2.608437 4.545281 6.134747 5.798588 36 H 3.772170 6.132598 2.252898 3.383374 3.699444 37 H 2.425943 9.156478 7.727852 5.238454 5.179617 38 H 4.399184 10.910742 8.855134 7.176176 7.159364 39 H 6.753485 12.906712 10.511163 9.456754 9.430765 40 H 7.171714 11.649732 8.274453 9.075589 9.102662 41 H 4.991755 9.363847 6.007514 6.637832 6.693062 42 H 4.970817 6.286125 2.381331 3.316691 4.081794 43 H 3.941257 6.763777 3.924437 2.532943 3.481387 6 7 8 9 10 6 N 0.000000 7 N 2.262101 0.000000 8 N 2.193671 1.362046 0.000000 9 N 8.054414 6.974928 6.054771 0.000000 10 N 15.605824 14.410089 13.559145 7.618784 0.000000 11 C 1.363865 1.320257 2.094176 8.061120 15.576547 12 C 1.320389 2.214150 1.352148 6.833502 14.352440 13 C 3.608546 2.448526 1.449212 4.681958 12.127299 14 C 4.402781 3.420539 2.509751 3.793527 11.402412 15 C 4.596503 3.364243 3.009477 4.669363 12.099470 16 C 4.620297 3.920843 3.634662 5.594159 12.944917 17 C 5.356462 4.561058 4.634375 6.629033 13.723947 18 C 6.051823 4.795363 5.133449 6.884667 13.711014 19 C 5.990372 4.313211 4.676601 6.167625 12.943718 20 C 5.306406 3.573786 3.653392 5.073118 12.155929 21 C 5.822378 4.643854 3.797223 2.383706 9.949747 22 C 6.789915 5.879039 4.875205 1.343151 8.919298 23 C 8.522186 8.026126 6.855495 2.306264 7.771756 24 C 8.920467 8.067714 7.032682 1.341568 6.864302 25 C 10.340935 9.375901 8.395069 2.445553 5.388947 26 C 11.322457 10.529771 9.467910 3.722648 4.828057 27 C 12.641897 11.754578 10.737076 4.869400 3.503961 28 C 13.066494 11.955233 11.053902 5.080331 2.585833 29 C 12.232282 10.957562 10.155588 4.237107 3.507545 30 C 10.865745 9.636447 8.806460 2.851632 4.830627 31 C 14.468677 13.306519 12.435158 6.479407 1.155811 32 H 2.155265 2.099356 3.134938 9.012294 16.496587 33 H 2.147079 3.240879 2.138774 6.627780 14.046574 34 H 4.435683 4.269052 3.753997 5.803502 13.177857 35 H 6.896844 5.696474 6.144221 7.800587 14.369102 36 H 6.330191 4.804202 4.209377 2.551784 9.738092 37 H 9.241878 8.925089 7.703890 3.340518 7.702394 38 H 11.157286 10.577650 9.430743 4.075199 5.624284 39 H 13.426269 12.648175 11.582493 5.828048 3.486270 40 H 12.737538 11.310644 10.613986 4.875542 3.491613 41 H 10.292335 8.909907 8.186183 2.499007 5.644935 42 H 4.210373 2.515870 2.056745 4.791352 12.001601 43 H 3.976564 3.245878 2.077748 4.550460 11.820515 11 12 13 14 15 11 C 0.000000 12 C 2.098588 0.000000 13 C 3.486409 2.534632 0.000000 14 C 4.371446 3.323714 1.559332 0.000000 15 C 4.270778 3.874484 2.590649 1.574740 0.000000 16 C 4.461353 4.104759 3.628985 2.580533 1.400733 17 C 4.988972 5.118829 4.776573 3.851468 2.402778 18 C 5.390178 5.871597 5.169118 4.390165 2.815427 19 C 5.190010 5.674456 4.477697 3.866261 2.416521 20 C 4.634468 4.753744 3.203951 2.601551 1.396565 21 C 5.726318 4.691106 2.504813 1.482899 2.448218 22 C 6.882649 5.563862 3.582480 2.581264 3.634288 23 C 8.885494 7.233698 5.666481 4.764724 5.872984 24 C 9.078793 7.650420 5.700173 4.816380 5.788741 25 C 10.441492 9.073149 7.017652 6.187104 7.066964 26 C 11.537352 10.027129 8.125480 7.321298 8.282500 27 C 12.805049 11.350259 9.362888 8.583268 9.481368 28 C 13.086478 11.806507 9.636983 8.873561 9.636096 29 C 12.137055 11.014236 8.728109 7.968789 8.618579 30 C 10.794978 9.647333 7.388954 6.594267 7.284427 31 C 14.459241 13.212480 11.008610 10.268436 10.991257 32 H 1.079243 3.139705 4.472264 5.324709 5.019073 33 H 3.155730 1.078104 2.868586 3.445148 4.275493 34 H 4.595648 3.879357 3.865567 2.812688 2.183296 35 H 6.189493 6.835538 6.241548 5.471589 3.897344 36 H 6.010544 5.298285 2.905281 2.195165 2.691885 37 H 9.712491 7.953867 6.582140 5.711526 6.832592 38 H 11.498646 9.850587 8.158618 7.364970 8.422324 39 H 13.660602 12.122057 10.233008 9.466504 10.412554 40 H 12.534837 11.561156 9.186540 8.462129 8.986493 41 H 10.109971 9.125480 6.773689 5.991046 6.549801 42 H 3.759196 3.338982 1.086144 2.187729 2.864528 43 H 4.116939 2.764379 1.091113 2.156419 3.514643 16 17 18 19 20 16 C 0.000000 17 C 1.385998 0.000000 18 C 2.436336 1.394890 0.000000 19 C 2.777192 2.372973 1.379919 0.000000 20 C 2.393571 2.724202 2.384600 1.362522 0.000000 21 C 3.564046 4.697560 5.012928 4.289274 3.022674 22 C 4.505625 5.671458 6.104327 5.494267 4.310894 23 C 6.453568 7.633370 8.241926 7.798717 6.688173 24 C 6.564910 7.640403 8.018308 7.406472 6.330322 25 C 7.874837 8.860749 9.117565 8.445825 7.445639 26 C 9.006964 10.031588 10.380570 9.773551 8.761839 27 C 10.235343 11.197304 11.455798 10.806311 9.849694 28 C 10.472013 11.330687 11.419725 10.682127 9.808071 29 C 9.521507 10.313749 10.289241 9.485679 8.655997 30 C 8.191363 9.040229 9.083767 8.297738 7.401746 31 C 11.833456 12.644639 12.672586 11.916247 11.093153 32 H 5.112930 5.390448 5.648777 5.519576 5.192259 33 H 4.441071 5.593370 6.490187 6.342304 5.340228 34 H 1.081345 2.121854 3.394908 3.856649 3.396389 35 H 3.402792 2.145865 1.086485 2.173472 3.384285 36 H 3.966827 4.884069 4.891633 3.935095 2.724113 37 H 7.306847 8.489573 9.175577 8.804848 7.712666 38 H 9.055958 10.150853 10.636261 10.112929 9.057275 39 H 11.118679 12.106613 12.424979 11.815105 10.845466 40 H 9.931579 10.624811 10.460618 9.597445 8.859331 41 H 7.523290 8.301171 8.231193 7.376444 6.522875 42 H 4.100896 5.064488 5.163872 4.230836 2.977875 43 H 4.486104 5.726199 6.203306 5.520844 4.211285 21 22 23 24 25 21 C 0.000000 22 C 1.382608 0.000000 23 C 3.808741 2.440661 0.000000 24 C 3.540814 2.236389 1.403093 0.000000 25 C 4.821287 3.620950 2.556669 1.475502 0.000000 26 C 6.037667 4.745534 3.023620 2.512031 1.403140 27 C 7.239553 6.006000 4.408797 3.784089 2.425933 28 C 7.442537 6.357635 5.225935 4.278484 2.803116 29 C 6.498925 5.573113 4.975473 3.767407 2.425052 30 C 5.131339 4.187789 3.800741 2.488322 1.403533 31 C 8.823323 7.772229 6.630108 5.708494 4.233137 32 H 6.654694 7.862577 9.922256 10.072441 11.416413 33 H 4.707714 5.335093 6.693089 7.280398 8.722346 34 H 3.893822 4.614509 6.267979 6.608963 7.983777 35 H 6.041868 7.090418 9.172225 8.916770 9.953712 36 H 1.083147 2.082854 4.466334 3.870848 4.929905 37 H 4.853675 3.501337 1.079046 2.235123 2.940260 38 H 6.216098 4.856882 2.718341 2.747057 2.166319 39 H 8.170026 6.890859 5.059738 4.656850 3.407007 40 H 6.980824 6.213888 5.918789 4.633522 3.406420 41 H 4.511250 3.806012 4.079246 2.681816 2.150120 42 H 2.713916 3.911185 6.139998 5.933364 7.124426 43 H 2.762921 3.486004 5.245812 5.396384 6.707352 26 27 28 29 30 26 C 0.000000 27 C 1.386989 0.000000 28 C 2.413715 1.402372 0.000000 29 C 2.790402 2.427389 1.402938 0.000000 30 C 2.417100 2.791804 2.414554 1.386467 0.000000 31 C 3.720729 2.453084 1.430022 2.455430 3.722403 32 H 12.544044 13.795975 14.029516 13.036604 11.707938 33 H 9.562143 10.912433 11.484076 10.801726 9.436715 34 H 9.002102 10.285293 10.661207 9.823046 8.473452 35 H 11.215101 12.244029 12.152050 11.002497 9.851868 36 H 6.254774 7.330990 7.329945 6.240369 4.938831 37 H 2.889034 4.220605 5.269542 5.303166 4.315198 38 H 1.082620 2.127919 3.386125 3.872856 3.406434 39 H 2.146784 1.082481 2.156818 3.408037 3.874274 40 H 3.873028 3.407803 2.156996 1.082634 2.146207 41 H 3.395735 3.873493 3.396564 2.143298 1.081711 42 H 8.315105 9.466792 9.592404 8.584569 7.300013 43 H 7.701963 8.953092 9.327844 8.530083 7.208519 31 32 33 34 35 31 C 0.000000 32 H 15.388874 0.000000 33 H 12.900024 4.167857 0.000000 34 H 12.049242 5.317092 4.000474 0.000000 35 H 13.361462 6.306760 7.477051 4.261771 0.000000 36 H 8.648810 6.847354 5.480328 4.530952 5.867214 37 H 6.600805 10.764047 7.308992 7.013290 10.088946 38 H 4.579127 12.534841 9.282375 8.923202 11.501739 39 H 2.674071 14.670672 11.618070 11.101050 13.216256 40 H 2.676965 13.384972 11.434702 10.332716 11.113762 41 H 4.596006 10.977160 9.026009 7.919056 8.983168 42 H 10.914574 4.602638 3.838477 4.568472 6.197997 43 H 10.700801 5.144187 2.759417 4.545099 7.283535 36 37 38 39 40 36 H 0.000000 37 H 5.542783 0.000000 38 H 6.604569 2.224915 0.000000 39 H 8.327106 4.661730 2.448854 0.000000 40 H 6.566989 6.325206 4.955448 4.301739 0.000000 41 H 4.142462 4.801916 4.301233 4.955967 2.473099 42 H 2.690651 7.117867 8.476413 10.388734 8.929440 43 H 3.303360 6.083999 7.651553 9.763008 9.068828 41 42 43 41 H 0.000000 42 H 6.582199 0.000000 43 H 6.718144 1.776899 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): 0.3074066 0.0579694 0.0548113 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 2788.1106263178 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.78D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.001391 -0.001100 0.000786 Rot= 1.000000 0.000021 -0.000010 -0.000061 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= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2914 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 425. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2693 2011. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550767 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000001508 0.000034301 0.000002370 2 9 -0.000017650 -0.000006195 -0.000017137 3 9 -0.000036967 -0.000035280 -0.000030076 4 8 0.000011427 0.000061984 -0.000022171 5 1 -0.000010306 -0.000009341 0.000005366 6 7 -0.000001011 0.000024099 -0.000018097 7 7 -0.000007044 -0.000026367 0.000007133 8 7 0.000013183 0.000002595 -0.000013945 9 7 -0.000008085 0.000013033 0.000014562 10 7 -0.000002720 -0.000008237 -0.000012655 11 6 0.000008527 -0.000003281 -0.000021758 12 6 -0.000010897 0.000017614 0.000041462 13 6 -0.000001911 0.000007267 0.000009485 14 6 -0.000003483 -0.000065838 0.000077567 15 6 -0.000023274 0.000067253 -0.000037278 16 6 -0.000008182 -0.000026095 -0.000001652 17 6 0.000025055 0.000040800 0.000031198 18 6 0.000009666 -0.000040086 0.000005239 19 6 -0.000038355 0.000025678 -0.000033655 20 6 0.000083892 -0.000020497 0.000074048 21 6 0.000012451 -0.000009269 -0.000042094 22 6 -0.000003408 -0.000040925 -0.000001616 23 6 0.000008979 -0.000002605 -0.000004669 24 6 -0.000008092 -0.000001006 0.000004135 25 6 0.000004686 0.000009071 -0.000004291 26 6 -0.000003992 0.000013103 0.000004207 27 6 0.000002569 0.000009304 -0.000016160 28 6 -0.000002272 -0.000006484 -0.000013748 29 6 -0.000000428 -0.000015181 0.000010753 30 6 0.000006231 -0.000015026 -0.000004290 31 6 0.000008383 0.000014723 0.000028357 32 1 0.000002005 0.000002984 -0.000010612 33 1 -0.000001376 -0.000009397 -0.000000993 34 1 0.000000232 -0.000002512 -0.000004898 35 1 -0.000005353 0.000009447 -0.000004555 36 1 0.000005448 0.000005913 0.000002413 37 1 -0.000000830 -0.000008313 0.000003210 38 1 0.000002027 -0.000013067 -0.000004300 39 1 -0.000000564 -0.000005776 0.000009344 40 1 -0.000001109 0.000007468 0.000004343 41 1 0.000001869 0.000002821 -0.000005198 42 1 -0.000007031 0.000005720 -0.000005854 43 1 -0.000003799 -0.000004398 -0.000003490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083892 RMS 0.000021936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058979 RMS 0.000010279 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.40D-07 DEPred=-1.44D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.68D-03 DXMaxT set to 1.04D-01 ITU= 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00160 0.00336 0.00843 0.01062 0.01081 Eigenvalues --- 0.01166 0.01461 0.01513 0.01605 0.01757 Eigenvalues --- 0.01765 0.01783 0.01977 0.02047 0.02051 Eigenvalues --- 0.02113 0.02117 0.02120 0.02152 0.02157 Eigenvalues --- 0.02171 0.02186 0.02191 0.02194 0.02254 Eigenvalues --- 0.02266 0.02271 0.02297 0.02325 0.02414 Eigenvalues --- 0.02460 0.02486 0.02512 0.03224 0.03753 Eigenvalues --- 0.04090 0.04709 0.05425 0.06466 0.07473 Eigenvalues --- 0.07658 0.08472 0.09521 0.12961 0.13219 Eigenvalues --- 0.15840 0.15854 0.15995 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16066 0.16153 Eigenvalues --- 0.16310 0.17160 0.20175 0.20918 0.22047 Eigenvalues --- 0.22117 0.22985 0.23439 0.23642 0.23726 Eigenvalues --- 0.24029 0.24156 0.24530 0.24944 0.24994 Eigenvalues --- 0.25008 0.25112 0.25332 0.25775 0.25978 Eigenvalues --- 0.26533 0.26663 0.27115 0.30399 0.33706 Eigenvalues --- 0.33756 0.34483 0.34611 0.35174 0.35207 Eigenvalues --- 0.35316 0.35529 0.35546 0.35659 0.35705 Eigenvalues --- 0.35790 0.35919 0.36067 0.36199 0.36752 Eigenvalues --- 0.38607 0.40938 0.41232 0.41489 0.41891 Eigenvalues --- 0.42328 0.43050 0.43676 0.44291 0.45238 Eigenvalues --- 0.45461 0.45847 0.46435 0.46769 0.47537 Eigenvalues --- 0.48476 0.48749 0.49344 0.51119 0.51724 Eigenvalues --- 0.52732 0.53204 0.54262 0.54303 0.55190 Eigenvalues --- 0.59974 0.64724 1.30871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.33265674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08949 0.30710 -0.36512 -0.15605 0.01423 RFO-DIIS coefs: 0.04461 0.06064 0.01044 -0.00535 Iteration 1 RMS(Cart)= 0.00072223 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37980 -0.00003 -0.00014 -0.00004 -0.00018 3.37962 R2 3.20647 -0.00000 -0.00010 0.00005 -0.00005 3.20643 R3 2.57259 0.00002 0.00007 -0.00000 0.00006 2.57265 R4 2.61250 -0.00006 -0.00008 -0.00013 -0.00021 2.61229 R5 1.82363 0.00001 0.00000 0.00001 0.00001 1.82364 R6 2.68603 -0.00005 -0.00007 -0.00008 -0.00015 2.68588 R7 2.57733 -0.00001 0.00001 -0.00002 -0.00001 2.57732 R8 2.49517 0.00003 0.00009 -0.00002 0.00006 2.49524 R9 2.57389 -0.00000 0.00002 -0.00004 -0.00002 2.57387 R10 2.49492 0.00001 0.00001 0.00001 0.00001 2.49493 R11 2.55519 -0.00002 -0.00007 0.00001 -0.00006 2.55513 R12 2.73861 0.00001 0.00009 -0.00002 0.00007 2.73868 R13 2.53819 0.00002 0.00002 0.00000 0.00002 2.53821 R14 2.53520 -0.00000 0.00002 0.00001 0.00003 2.53523 R15 2.18417 -0.00001 0.00000 -0.00001 -0.00001 2.18416 R16 2.03947 0.00001 0.00002 0.00000 0.00003 2.03950 R17 2.03732 0.00001 0.00001 0.00001 0.00002 2.03734 R18 2.94671 0.00000 0.00003 -0.00001 0.00002 2.94673 R19 2.05252 0.00000 -0.00001 0.00001 0.00000 2.05252 R20 2.06190 -0.00000 -0.00001 -0.00000 -0.00001 2.06190 R21 2.97583 0.00002 0.00004 0.00012 0.00016 2.97599 R22 2.80227 -0.00003 -0.00013 -0.00003 -0.00016 2.80212 R23 2.64700 0.00001 -0.00000 0.00002 0.00001 2.64702 R24 2.63913 -0.00004 -0.00003 -0.00003 -0.00007 2.63906 R25 2.61916 -0.00000 -0.00002 -0.00000 -0.00002 2.61913 R26 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 R27 2.63596 -0.00002 -0.00005 -0.00001 -0.00006 2.63590 R28 2.60767 -0.00000 0.00006 -0.00007 -0.00000 2.60767 R29 2.05316 0.00001 0.00001 0.00002 0.00003 2.05319 R30 2.57479 0.00005 0.00009 0.00004 0.00013 2.57492 R31 2.61275 0.00001 0.00001 0.00003 0.00004 2.61279 R32 2.04685 0.00001 0.00002 0.00000 0.00003 2.04688 R33 2.65146 0.00001 0.00004 -0.00003 0.00001 2.65147 R34 2.03910 0.00001 0.00001 0.00001 0.00003 2.03913 R35 2.78829 -0.00001 -0.00002 -0.00000 -0.00003 2.78827 R36 2.65155 -0.00000 0.00000 -0.00000 -0.00000 2.65155 R37 2.65229 -0.00001 -0.00005 0.00001 -0.00004 2.65226 R38 2.62103 -0.00000 0.00004 -0.00003 0.00001 2.62104 R39 2.04586 0.00001 -0.00000 0.00003 0.00003 2.04589 R40 2.65010 -0.00000 -0.00003 0.00001 -0.00002 2.65008 R41 2.04559 0.00001 0.00000 0.00002 0.00002 2.04562 R42 2.65117 -0.00001 -0.00001 -0.00001 -0.00002 2.65115 R43 2.70235 0.00002 0.00004 0.00001 0.00005 2.70240 R44 2.62004 0.00001 0.00004 -0.00001 0.00004 2.62008 R45 2.04588 0.00001 -0.00000 0.00002 0.00002 2.04590 R46 2.04414 0.00001 0.00002 0.00000 0.00002 2.04416 A1 1.55085 0.00001 0.00004 0.00001 0.00004 1.55089 A2 1.91823 0.00001 0.00010 0.00002 0.00011 1.91834 A3 1.79493 0.00001 0.00007 -0.00006 0.00001 1.79494 A4 1.79150 0.00002 0.00010 -0.00007 0.00003 1.79153 A5 1.90810 -0.00001 -0.00003 0.00004 0.00001 1.90811 A6 2.11381 0.00002 0.00011 -0.00003 0.00008 2.11389 A7 2.26119 -0.00001 -0.00009 -0.00000 -0.00009 2.26110 A8 1.96904 -0.00000 -0.00000 -0.00002 -0.00002 1.96902 A9 2.00465 -0.00002 -0.00012 0.00008 -0.00004 2.00462 A10 2.15362 0.00001 0.00004 -0.00004 -0.00001 2.15362 A11 2.12489 0.00001 0.00009 -0.00004 0.00004 2.12493 A12 1.92559 -0.00000 -0.00002 0.00001 -0.00002 1.92558 A13 2.21254 -0.00000 0.00004 -0.00006 -0.00002 2.21252 A14 2.14505 0.00001 -0.00002 0.00005 0.00004 2.14509 A15 1.97250 0.00001 -0.00001 0.00002 0.00001 1.97252 A16 1.87743 -0.00000 -0.00006 0.00005 -0.00001 1.87742 A17 1.90130 -0.00000 0.00002 -0.00008 -0.00006 1.90124 A18 1.92502 -0.00001 0.00002 -0.00004 -0.00003 1.92499 A19 1.87773 -0.00000 -0.00002 0.00001 -0.00000 1.87772 A20 1.90932 0.00001 0.00006 0.00004 0.00010 1.90941 A21 1.82927 0.00001 0.00008 -0.00003 0.00005 1.82932 A22 1.95179 -0.00000 -0.00001 -0.00002 -0.00003 1.95176 A23 1.94842 0.00001 0.00003 0.00015 0.00018 1.94860 A24 1.94609 -0.00001 -0.00002 -0.00012 -0.00014 1.94595 A25 1.93413 -0.00000 -0.00003 0.00001 -0.00002 1.93411 A26 1.85621 0.00000 -0.00005 -0.00000 -0.00005 1.85617 A27 2.09741 0.00000 -0.00001 -0.00002 -0.00002 2.09738 A28 2.13119 -0.00002 -0.00000 -0.00008 -0.00008 2.13111 A29 2.05370 0.00002 0.00001 0.00010 0.00010 2.05380 A30 2.07926 -0.00002 -0.00000 -0.00007 -0.00007 2.07919 A31 2.14106 0.00001 0.00004 0.00004 0.00008 2.14114 A32 2.06128 0.00001 -0.00002 0.00002 -0.00001 2.06127 A33 2.06013 0.00000 0.00000 0.00001 0.00001 2.06014 A34 2.08635 -0.00001 0.00001 -0.00004 -0.00003 2.08632 A35 2.13542 0.00001 -0.00001 0.00003 0.00002 2.13544 A36 2.05179 0.00001 0.00007 -0.00002 0.00006 2.05185 A37 2.08037 0.00000 -0.00008 0.00005 -0.00002 2.08035 A38 2.14924 -0.00001 0.00000 -0.00004 -0.00004 2.14920 A39 2.10842 -0.00001 -0.00012 0.00007 -0.00005 2.10837 A40 2.05673 -0.00000 -0.00003 0.00005 0.00002 2.05675 A41 2.09115 0.00002 -0.00000 0.00005 0.00004 2.09120 A42 2.13427 -0.00001 0.00004 -0.00010 -0.00006 2.13420 A43 2.24265 0.00001 0.00004 0.00008 0.00012 2.24277 A44 2.03790 -0.00001 -0.00002 -0.00002 -0.00005 2.03786 A45 2.00259 -0.00001 -0.00002 -0.00005 -0.00007 2.00252 A46 1.95765 0.00000 0.00001 0.00001 0.00002 1.95767 A47 2.19586 0.00000 -0.00002 0.00003 0.00001 2.19587 A48 2.12874 -0.00000 0.00002 -0.00004 -0.00002 2.12872 A49 1.95191 -0.00001 0.00001 -0.00003 -0.00002 1.95189 A50 2.09781 0.00000 -0.00004 0.00001 -0.00003 2.09779 A51 2.23341 0.00000 0.00003 0.00002 0.00004 2.23345 A52 1.99525 -0.00000 -0.00005 0.00003 -0.00002 1.99523 A53 2.10151 -0.00001 -0.00002 -0.00002 -0.00004 2.10147 A54 2.18635 0.00001 0.00006 -0.00000 0.00006 2.18641 A55 2.12083 -0.00000 0.00001 -0.00002 -0.00002 2.12081 A56 2.08711 0.00000 -0.00002 0.00003 0.00001 2.08712 A57 2.07524 -0.00000 0.00001 -0.00000 0.00001 2.07525 A58 2.10824 0.00000 -0.00001 0.00000 -0.00001 2.10823 A59 2.10698 -0.00000 -0.00001 -0.00001 -0.00002 2.10697 A60 2.06793 0.00000 0.00002 0.00001 0.00002 2.06795 A61 2.09160 0.00000 -0.00001 0.00001 0.00000 2.09160 A62 2.09894 0.00000 0.00002 -0.00001 0.00002 2.09895 A63 2.09265 -0.00000 -0.00002 -0.00000 -0.00002 2.09263 A64 2.09143 -0.00000 0.00001 -0.00001 0.00000 2.09143 A65 2.09456 0.00000 -0.00000 0.00001 0.00001 2.09457 A66 2.09719 -0.00000 -0.00001 0.00000 -0.00001 2.09718 A67 2.09274 0.00000 -0.00001 0.00001 -0.00000 2.09274 A68 2.09190 -0.00000 -0.00002 -0.00000 -0.00002 2.09188 A69 2.09855 0.00000 0.00002 -0.00000 0.00002 2.09857 A70 2.10712 -0.00000 -0.00000 -0.00000 -0.00001 2.10711 A71 2.08106 -0.00000 0.00000 0.00000 0.00000 2.08106 A72 2.09500 0.00000 0.00000 0.00000 0.00000 2.09501 A73 3.14060 -0.00000 -0.00000 -0.00002 -0.00003 3.14057 A74 3.14167 -0.00001 -0.00013 -0.00007 -0.00020 3.14147 D1 -0.00631 -0.00000 0.00002 -0.00002 -0.00000 -0.00631 D2 3.08929 -0.00000 0.00025 -0.00016 0.00008 3.08937 D3 -0.00104 0.00000 0.00004 -0.00001 0.00003 -0.00101 D4 3.13018 0.00000 -0.00000 0.00003 0.00003 3.13021 D5 -2.81223 0.00000 0.00012 -0.00006 0.00007 -2.81216 D6 -0.70120 -0.00001 0.00014 -0.00023 -0.00009 -0.70129 D7 1.37616 -0.00000 0.00010 -0.00014 -0.00004 1.37613 D8 0.00307 -0.00000 -0.00001 -0.00008 -0.00009 0.00298 D9 3.13753 -0.00000 0.00000 -0.00001 -0.00000 3.13753 D10 -0.00330 0.00000 -0.00002 0.00005 0.00003 -0.00328 D11 3.13865 -0.00000 0.00001 -0.00001 -0.00000 3.13864 D12 -0.00064 -0.00000 -0.00005 -0.00004 -0.00008 -0.00072 D13 -3.12924 -0.00000 0.00002 0.00001 0.00003 -3.12920 D14 -0.00154 0.00000 0.00004 0.00007 0.00011 -0.00143 D15 -3.13612 0.00000 0.00002 0.00000 0.00003 -3.13610 D16 0.00263 0.00000 0.00005 -0.00001 0.00004 0.00266 D17 -3.13930 0.00000 0.00002 0.00004 0.00006 -3.13924 D18 3.12979 -0.00000 -0.00003 -0.00006 -0.00009 3.12970 D19 -0.01214 0.00000 -0.00006 -0.00000 -0.00006 -0.01221 D20 1.76562 -0.00000 -0.00021 0.00002 -0.00019 1.76543 D21 -0.36355 0.00000 -0.00018 0.00003 -0.00015 -0.36371 D22 -2.43148 -0.00000 -0.00023 0.00000 -0.00023 -2.43171 D23 -1.36007 -0.00000 -0.00012 0.00008 -0.00005 -1.36012 D24 2.79395 0.00000 -0.00010 0.00008 -0.00001 2.79393 D25 0.72602 -0.00000 -0.00014 0.00005 -0.00009 0.72593 D26 0.01228 -0.00000 -0.00007 0.00004 -0.00003 0.01225 D27 -3.08535 -0.00000 -0.00029 0.00018 -0.00011 -3.08546 D28 -0.01338 0.00000 0.00011 -0.00005 0.00006 -0.01333 D29 3.14106 -0.00000 -0.00001 -0.00004 -0.00005 3.14101 D30 1.13442 -0.00001 -0.00030 -0.00015 -0.00045 1.13397 D31 -0.98036 -0.00000 -0.00033 -0.00004 -0.00037 -0.98073 D32 -3.04447 0.00000 -0.00024 0.00003 -0.00021 -3.04468 D33 -3.04653 -0.00001 -0.00038 -0.00010 -0.00048 -3.04700 D34 1.12188 -0.00000 -0.00041 0.00001 -0.00040 1.12148 D35 -0.94224 0.00000 -0.00031 0.00007 -0.00024 -0.94248 D36 -0.96519 -0.00001 -0.00031 -0.00007 -0.00038 -0.96557 D37 -3.07997 0.00000 -0.00034 0.00004 -0.00030 -3.08027 D38 1.13910 0.00001 -0.00024 0.00011 -0.00014 1.13896 D39 -0.03810 0.00001 0.00014 0.00012 0.00026 -0.03785 D40 -3.13325 0.00001 0.00020 0.00010 0.00030 -3.13295 D41 2.00367 0.00000 0.00022 -0.00001 0.00021 2.00388 D42 -1.09147 0.00000 0.00028 -0.00003 0.00025 -1.09123 D43 -2.16924 -0.00001 0.00013 -0.00005 0.00008 -2.16916 D44 1.01880 -0.00000 0.00020 -0.00008 0.00012 1.01892 D45 0.09064 0.00000 -0.00053 0.00004 -0.00050 0.09014 D46 -3.04066 0.00000 -0.00049 0.00003 -0.00046 -3.04112 D47 -1.94134 -0.00001 -0.00063 -0.00003 -0.00066 -1.94200 D48 1.21055 -0.00001 -0.00058 -0.00004 -0.00062 1.20992 D49 2.22391 0.00000 -0.00055 0.00010 -0.00045 2.22345 D50 -0.90739 0.00000 -0.00051 0.00009 -0.00042 -0.90781 D51 -3.11591 0.00000 -0.00002 0.00005 0.00003 -3.11588 D52 -0.03596 -0.00000 0.00018 -0.00013 0.00004 -0.03592 D53 -0.01874 -0.00000 -0.00008 0.00007 -0.00001 -0.01874 D54 3.06121 -0.00000 0.00012 -0.00011 0.00000 3.06121 D55 0.06702 -0.00000 -0.00006 0.00005 -0.00000 0.06702 D56 -3.12374 -0.00000 0.00014 -0.00010 0.00004 -3.12370 D57 -3.02923 0.00000 0.00000 0.00003 0.00003 -3.02920 D58 0.06319 0.00000 0.00020 -0.00012 0.00008 0.06327 D59 -3.14052 -0.00000 -0.00006 -0.00002 -0.00009 -3.14061 D60 -0.05371 0.00000 -0.00007 0.00003 -0.00004 -0.05374 D61 0.05989 0.00000 -0.00025 0.00016 -0.00010 0.05980 D62 -3.13648 0.00000 -0.00026 0.00021 -0.00005 -3.13653 D63 -3.11541 0.00000 0.00010 -0.00005 0.00006 -3.11535 D64 0.08824 0.00000 0.00011 0.00000 0.00011 0.08835 D65 0.08176 -0.00000 0.00011 -0.00011 0.00001 0.08176 D66 -2.99778 -0.00000 0.00012 -0.00006 0.00006 -2.99772 D67 -0.03693 0.00000 0.00000 0.00007 0.00007 -0.03686 D68 3.03996 0.00000 -0.00000 0.00002 0.00002 3.03998 D69 3.05636 -0.00000 0.00004 -0.00011 -0.00007 3.05629 D70 -0.03512 -0.00000 -0.00016 0.00005 -0.00011 -0.03523 D71 0.06339 0.00000 -0.00017 0.00025 0.00008 0.06347 D72 -3.12842 0.00000 0.00008 0.00010 0.00018 -3.12824 D73 -3.08832 0.00000 -0.00022 0.00026 0.00005 -3.08828 D74 0.00305 0.00000 0.00003 0.00011 0.00014 0.00319 D75 0.00835 -0.00000 -0.00009 0.00003 -0.00006 0.00829 D76 3.13637 0.00000 0.00003 0.00003 0.00006 3.13642 D77 -3.12187 -0.00000 -0.00005 -0.00001 -0.00005 -3.12193 D78 0.00615 0.00000 0.00008 -0.00001 0.00006 0.00621 D79 -3.02151 -0.00000 -0.00021 -0.00038 -0.00059 -3.02210 D80 0.11884 -0.00000 -0.00023 -0.00033 -0.00056 0.11828 D81 0.13442 -0.00001 -0.00034 -0.00037 -0.00071 0.13371 D82 -3.00841 -0.00000 -0.00036 -0.00032 -0.00068 -3.00909 D83 -3.13983 0.00000 -0.00004 0.00003 -0.00001 -3.13983 D84 0.01101 -0.00000 -0.00008 0.00002 -0.00005 0.01096 D85 0.00300 -0.00000 -0.00001 -0.00002 -0.00003 0.00297 D86 -3.12934 -0.00000 -0.00005 -0.00003 -0.00008 -3.12942 D87 3.13892 -0.00000 0.00003 -0.00002 0.00001 3.13893 D88 -0.00059 -0.00000 0.00005 -0.00005 0.00000 -0.00058 D89 -0.00388 0.00000 0.00001 0.00002 0.00003 -0.00385 D90 3.13980 0.00000 0.00002 0.00000 0.00003 3.13982 D91 -0.00034 -0.00000 0.00000 0.00001 0.00001 -0.00033 D92 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 D93 3.13221 0.00000 0.00004 0.00002 0.00006 3.13227 D94 -0.00652 0.00000 0.00004 0.00001 0.00005 -0.00647 D95 -0.00150 0.00000 0.00002 -0.00001 0.00001 -0.00149 D96 3.14109 0.00000 0.00002 -0.00001 0.00001 3.14110 D97 3.13724 0.00000 0.00002 0.00000 0.00002 3.13726 D98 -0.00335 0.00000 0.00002 -0.00000 0.00002 -0.00334 D99 0.00063 -0.00000 -0.00003 0.00001 -0.00001 0.00062 D100 -3.14123 -0.00000 -0.00001 -0.00000 -0.00001 -3.14124 D101 3.14123 -0.00000 -0.00003 0.00002 -0.00001 3.14122 D102 -0.00064 -0.00000 -0.00001 0.00000 -0.00001 -0.00065 D103 0.00209 0.00000 0.00001 -0.00002 -0.00001 0.00208 D104 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D105 -3.13923 -0.00000 -0.00000 -0.00001 -0.00001 -3.13924 D106 0.00026 0.00000 -0.00002 0.00002 -0.00000 0.00025 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003778 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-6.262634D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104273 5.330245 7.713244 2 9 0 -0.400612 7.451442 1.448883 3 9 0 2.947274 10.185653 4.790146 4 8 0 2.695735 5.918829 5.020014 5 1 0 1.757575 5.729159 4.896898 6 7 0 5.287883 6.050341 1.647444 7 7 0 4.957330 8.116689 2.506466 8 7 0 4.779414 7.166638 3.466095 9 7 0 1.875936 7.714738 8.751129 10 7 0 -0.042188 9.160415 15.981376 11 6 0 5.258026 7.398079 1.440505 12 6 0 4.980492 5.943008 2.927095 13 6 0 4.413447 7.529596 4.820585 14 6 0 2.896973 7.322347 5.118747 15 6 0 1.994976 8.116246 4.100807 16 6 0 1.162815 7.425673 3.210474 17 6 0 0.401183 8.144966 2.303009 18 6 0 0.383640 9.539573 2.283144 19 6 0 1.235542 10.201170 3.143798 20 6 0 2.029090 9.509327 4.008835 21 6 0 2.550871 7.830980 6.467913 22 6 0 2.177643 7.112829 7.588905 23 6 0 1.676173 5.495689 9.346762 24 6 0 1.605759 6.842461 9.733974 25 6 0 1.253792 7.323684 11.083643 26 6 0 1.105608 6.438672 12.162344 27 6 0 0.772348 6.907185 13.424558 28 6 0 0.580444 8.280972 13.630725 29 6 0 0.728292 9.174763 12.559518 30 6 0 1.062633 8.696921 11.301653 31 6 0 0.236158 8.767944 14.930481 32 1 0 5.468223 7.857399 0.486756 33 1 0 4.893017 5.031082 3.495489 34 1 0 1.128597 6.345981 3.161349 35 1 0 -0.330338 10.051565 1.643940 36 1 0 2.581472 8.904741 6.606976 37 1 0 1.486036 4.620912 9.949242 38 1 0 1.257250 5.374929 12.029840 39 1 0 0.662498 6.216968 14.251193 40 1 0 0.580555 10.235462 12.718289 41 1 0 1.177147 9.384195 10.474211 42 1 0 4.687229 8.570504 4.966409 43 1 0 4.974788 6.906029 5.518135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072209 0.000000 3 F 5.729759 5.463358 0.000000 4 O 2.819529 4.968827 4.280409 0.000000 5 H 2.865509 4.417333 4.613797 0.965027 0.000000 6 N 6.888239 5.861866 5.697003 4.255674 4.808865 7 N 6.558562 5.501688 3.679148 4.032781 4.653267 8 N 5.344810 5.566230 3.771512 2.883299 3.639375 9 N 2.610584 7.653416 4.789840 4.221206 4.337238 10 N 9.361597 14.637021 11.628913 11.753959 11.742160 11 C 7.319109 5.658896 4.932570 4.643965 5.194719 12 C 5.617413 5.780723 5.060136 3.098549 3.783259 13 C 4.305450 5.877894 3.034012 2.363235 3.209526 14 C 3.365748 4.935446 2.882539 1.421306 1.971217 15 C 4.563272 3.635038 2.380022 2.482871 2.527510 16 C 5.054908 2.355455 3.646525 2.809780 2.464939 17 C 6.331967 1.361389 4.102784 4.195566 3.795284 18 C 7.082726 2.381456 3.643446 5.093724 4.820649 19 C 6.735016 3.620875 2.375022 4.898041 4.831642 20 C 5.585072 4.085547 1.382362 3.789271 3.892563 21 C 2.829130 5.834891 2.918308 2.402856 2.741361 22 C 1.788420 6.667978 4.227013 2.879802 3.055799 23 C 1.696768 8.397291 6.661398 4.465345 4.456729 24 C 2.572676 8.546292 6.117028 4.925704 4.965863 25 C 4.007082 9.776603 7.118065 6.389085 6.408754 26 C 4.692593 10.866124 8.472361 7.335640 7.329064 27 C 6.072879 12.045282 9.488504 8.678284 8.664837 28 C 6.785678 12.249402 9.348022 9.175975 9.174809 29 C 6.337193 11.300021 8.143029 8.444883 8.464477 30 C 5.029532 10.038395 6.940311 7.060014 7.093056 31 C 8.209515 13.560683 10.591810 10.601147 10.593475 32 H 8.362105 5.961017 5.504101 5.656429 6.143913 33 H 5.065180 6.170028 5.659652 2.817858 3.504605 34 H 4.764810 2.548149 4.550126 2.468404 1.946333 35 H 8.065647 2.608376 4.545254 6.134698 5.798648 36 H 3.772077 6.132766 2.252869 3.383368 3.699662 37 H 2.425914 9.155733 7.727732 5.238821 5.179588 38 H 4.399141 10.909494 8.855078 7.176539 7.159237 39 H 6.753500 12.905551 10.511045 9.457145 9.430800 40 H 7.171704 11.649590 8.274012 9.075833 9.103093 41 H 4.991694 9.363835 6.007019 6.638007 6.693476 42 H 4.971523 6.285810 2.380592 3.316671 4.081783 43 H 3.942265 6.763964 3.923866 2.533135 3.481583 6 7 8 9 10 6 N 0.000000 7 N 2.262074 0.000000 8 N 2.193662 1.362034 0.000000 9 N 8.054436 6.975124 6.054930 0.000000 10 N 15.605891 14.410334 13.559324 7.618770 0.000000 11 C 1.363860 1.320263 2.094195 8.061268 15.576747 12 C 1.320423 2.214125 1.352118 6.833496 14.352466 13 C 3.608554 2.448598 1.449246 4.682137 12.127469 14 C 4.402771 3.420535 2.509798 3.793506 11.402363 15 C 4.596759 3.364144 3.009603 4.669140 12.099101 16 C 4.620691 3.920647 3.634863 5.593832 12.944392 17 C 5.356963 4.560775 4.634522 6.628592 13.723171 18 C 6.052309 4.795113 5.133519 6.884170 13.710093 19 C 5.990820 4.313115 4.676675 6.167220 12.942919 20 C 5.306645 3.573673 3.653360 5.072806 12.155397 21 C 5.822270 4.643891 3.797191 2.383721 9.949741 22 C 6.789951 5.879250 4.875415 1.343163 8.919295 23 C 8.522417 8.026536 6.855977 2.306267 7.771813 24 C 8.920620 8.068057 7.033028 1.341584 6.864305 25 C 10.341042 9.376194 8.395339 2.445528 5.388964 26 C 11.322780 10.530312 9.468449 3.722652 4.828077 27 C 12.642177 11.755071 10.737545 4.869393 3.503974 28 C 13.066550 11.955469 11.054085 5.080293 2.585856 29 C 12.232140 10.957560 10.155516 4.237049 3.507557 30 C 10.865582 9.636422 8.806372 2.851546 4.830659 31 C 14.468737 13.306755 12.435333 6.479391 1.155807 32 H 2.155268 2.099399 3.134976 9.012477 16.496841 33 H 2.147109 3.240875 2.138777 6.627710 14.046531 34 H 4.436098 4.268895 3.754305 5.803245 13.177438 35 H 6.897407 5.696238 6.144316 7.800035 14.367994 36 H 6.330025 4.804155 4.209167 2.551721 9.737984 37 H 9.242140 8.925539 7.704431 3.340548 7.702545 38 H 11.157792 10.578397 9.431521 4.075221 5.624329 39 H 13.426706 12.648838 11.583143 5.828074 3.486258 40 H 12.737259 11.310467 10.613726 4.875491 3.491601 41 H 10.291965 8.909619 8.185816 2.498881 5.644973 42 H 4.210409 2.515993 2.056765 4.791639 12.001869 43 H 3.976491 3.245944 2.077729 4.550730 11.820817 11 12 13 14 15 11 C 0.000000 12 C 2.098620 0.000000 13 C 3.486482 2.534582 0.000000 14 C 4.371473 3.323698 1.559342 0.000000 15 C 4.270887 3.874773 2.590607 1.574825 0.000000 16 C 4.461425 4.105272 3.629031 2.580598 1.400741 17 C 4.989056 5.119391 4.776519 3.851499 2.402723 18 C 5.390332 5.872051 5.168941 4.390167 2.815343 19 C 5.190271 5.674817 4.477500 3.866315 2.416509 20 C 4.634621 4.753899 3.203659 2.601539 1.396530 21 C 5.726336 4.690936 2.504737 1.482815 2.448180 22 C 6.882802 5.563894 3.582752 2.581282 3.634150 23 C 8.885813 7.233999 5.667074 4.764782 5.872734 24 C 9.079064 7.650584 5.700583 4.816414 5.788487 25 C 10.441721 9.073248 7.017956 6.187086 7.066647 26 C 11.537802 10.027474 8.126090 7.321348 8.282126 27 C 12.805460 11.350543 9.363404 8.583291 9.480979 28 C 13.086663 11.806531 9.637169 8.873502 9.635734 29 C 12.137033 11.014037 8.728002 7.968670 8.618279 30 C 10.794932 9.647117 7.388832 6.594132 7.284135 31 C 14.459431 13.212503 11.008780 10.268389 10.990904 32 H 1.079257 3.139750 4.472370 5.324749 5.019145 33 H 3.155767 1.078115 2.868526 3.445150 4.275897 34 H 4.595694 3.879994 3.865779 2.812801 2.183353 35 H 6.189685 6.836055 6.241386 5.471604 3.897274 36 H 6.010524 5.297988 2.904883 2.195071 2.691948 37 H 9.712836 7.954226 6.582803 5.711583 6.832318 38 H 11.499277 9.851152 8.159505 7.365075 8.421913 39 H 13.661173 12.122513 10.233717 9.466589 10.412160 40 H 12.534668 11.560799 9.186212 8.461977 8.986248 41 H 10.109703 9.125029 6.773231 5.990828 6.549566 42 H 3.759308 3.338943 1.086145 2.187720 2.864235 43 H 4.116966 2.764223 1.091108 2.156421 3.514645 16 17 18 19 20 16 C 0.000000 17 C 1.385986 0.000000 18 C 2.436314 1.394859 0.000000 19 C 2.777250 2.372985 1.379918 0.000000 20 C 2.393622 2.724226 2.384623 1.362591 0.000000 21 C 3.563970 4.697464 5.012830 4.289246 3.022609 22 C 4.505375 5.671139 6.103985 5.494032 4.310705 23 C 6.453093 7.632740 8.241259 7.798235 6.687848 24 C 6.564479 7.639814 8.017659 7.405971 6.329976 25 C 7.874355 8.860077 9.116804 8.445199 7.445202 26 C 9.006299 10.030660 10.379567 9.772791 8.761361 27 C 10.234686 11.196370 11.454766 10.805503 9.849182 28 C 10.471500 11.329950 11.418861 10.681383 9.807558 29 C 9.521174 10.313266 10.288622 9.485072 8.655530 30 C 8.191049 9.039787 9.083204 8.297183 7.401300 31 C 11.832960 12.643906 12.671712 11.915485 11.092637 32 H 5.112883 5.390396 5.648867 5.519849 5.192451 33 H 4.441814 5.594180 6.490820 6.342762 5.340438 34 H 1.081351 2.121844 3.394883 3.856712 3.396451 35 H 3.402770 2.145838 1.086501 2.173462 3.384325 36 H 3.966920 4.884163 4.891727 3.935207 2.724149 37 H 7.306309 8.488859 9.174833 8.804323 7.712325 38 H 9.055146 10.149738 10.635108 10.112112 9.056793 39 H 11.117947 12.105558 12.423834 11.814248 10.844957 40 H 9.931388 10.624518 10.460176 9.596929 8.858900 41 H 7.523157 8.300985 8.230880 7.376029 6.522466 42 H 4.100663 5.064086 5.163320 4.230263 2.977253 43 H 4.486254 5.726244 6.203174 5.520634 4.210972 21 22 23 24 25 21 C 0.000000 22 C 1.382630 0.000000 23 C 3.808735 2.440630 0.000000 24 C 3.540842 2.236396 1.403099 0.000000 25 C 4.821279 3.620932 2.556702 1.475487 0.000000 26 C 6.037703 4.745533 3.023617 2.512007 1.403139 27 C 7.239575 6.005995 4.408813 3.784068 2.425931 28 C 7.442510 6.357608 5.225970 4.278464 2.803110 29 C 6.498862 5.573076 4.975527 3.767397 2.425047 30 C 5.131252 4.187731 3.800778 2.488298 1.403513 31 C 8.823313 7.772226 6.630174 5.708501 4.233158 32 H 6.654764 7.862750 9.922552 10.072724 11.416668 33 H 4.707481 5.335071 6.693381 7.280512 8.722389 34 H 3.893771 4.614305 6.267550 6.608599 7.983378 35 H 6.041778 7.090047 9.171455 8.916024 9.952829 36 H 1.083161 2.082838 4.466277 3.870805 4.929810 37 H 4.853666 3.501308 1.079059 2.235163 2.940371 38 H 6.216163 4.856883 2.718269 2.747018 2.166320 39 H 8.170094 6.890885 5.059765 4.656850 3.407025 40 H 6.980751 6.213864 5.918870 4.633534 3.406430 41 H 4.511100 3.805928 4.079296 2.681804 2.150114 42 H 2.713933 3.911563 6.140720 5.933907 7.124858 43 H 2.762786 3.486385 5.246742 5.397008 6.707841 26 27 28 29 30 26 C 0.000000 27 C 1.386993 0.000000 28 C 2.413713 1.402364 0.000000 29 C 2.790396 2.427374 1.402927 0.000000 30 C 2.417090 2.791800 2.414559 1.386486 0.000000 31 C 3.720757 2.453107 1.430049 2.455435 3.722432 32 H 12.544503 13.796408 14.029744 13.036640 11.707947 33 H 9.562435 10.912657 11.484036 10.801465 9.436440 34 H 9.001502 10.284713 10.660792 9.822822 8.473241 35 H 11.213910 12.242794 12.151030 11.001788 9.851236 36 H 6.254741 7.330933 7.329819 6.240188 4.938628 37 H 2.889083 4.220689 5.269673 5.303327 4.315337 38 H 1.082636 2.127951 3.386146 3.872866 3.406429 39 H 2.146809 1.082493 2.156809 3.408025 3.874281 40 H 3.873031 3.407790 2.156982 1.082644 2.146244 41 H 3.395735 3.873498 3.396577 2.143324 1.081721 42 H 8.315900 9.467481 9.592699 8.584498 7.299930 43 H 7.702888 8.953883 9.328175 8.530003 7.208421 31 32 33 34 35 31 C 0.000000 32 H 15.389113 0.000000 33 H 12.899981 4.167902 0.000000 34 H 12.048851 5.316972 4.001433 0.000000 35 H 13.360418 6.306882 7.477762 4.261734 0.000000 36 H 8.648696 6.847434 5.479948 4.531053 5.867331 37 H 6.600971 10.764354 7.309357 7.012783 10.088075 38 H 4.579181 12.535460 9.282897 8.922423 11.500360 39 H 2.674075 14.671256 11.618468 11.100384 13.214866 40 H 2.676940 13.384875 11.434288 10.332643 11.113269 41 H 4.596038 10.976963 9.025511 7.919031 8.982850 42 H 10.914840 4.602800 3.838420 4.568436 6.197445 43 H 10.701103 5.144255 2.759204 4.545468 7.283417 36 37 38 39 40 36 H 0.000000 37 H 5.542736 0.000000 38 H 6.604588 2.224808 0.000000 39 H 8.327102 4.661801 2.448912 0.000000 40 H 6.566782 6.325400 4.955467 4.301720 0.000000 41 H 4.142163 4.802070 4.301234 4.955984 2.473148 42 H 2.690239 7.118675 8.477529 10.389648 8.929081 43 H 3.302785 6.085052 7.652885 9.764064 9.068441 41 42 43 41 H 0.000000 42 H 6.581690 0.000000 43 H 6.717595 1.776956 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): 0.3073924 0.0579708 0.0548136 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 2788.1218910597 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000397 -0.000296 0.000183 Rot= 1.000000 0.000005 -0.000003 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 952 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 904 537. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550772 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000008075 0.000006012 -0.000013943 2 9 -0.000007489 0.000000748 -0.000001468 3 9 -0.000006840 0.000001106 -0.000002644 4 8 0.000001155 0.000025102 -0.000003592 5 1 -0.000002530 -0.000001631 0.000006378 6 7 0.000004444 0.000012679 0.000003421 7 7 0.000005777 -0.000002980 0.000008617 8 7 -0.000006454 0.000006661 0.000007746 9 7 -0.000006783 0.000002168 0.000010300 10 7 0.000002364 -0.000003917 -0.000004802 11 6 -0.000007190 -0.000012605 -0.000013063 12 6 -0.000001449 -0.000000127 0.000000110 13 6 0.000005088 0.000003173 -0.000011091 14 6 0.000007128 -0.000040573 0.000019578 15 6 -0.000015235 0.000035055 -0.000021457 16 6 -0.000009342 -0.000019131 0.000003044 17 6 0.000012810 0.000008700 0.000010029 18 6 -0.000001287 -0.000002507 0.000001118 19 6 -0.000009651 -0.000000414 -0.000010190 20 6 0.000015666 -0.000009747 0.000014254 21 6 0.000000824 0.000008870 -0.000000822 22 6 -0.000005573 -0.000013083 -0.000008379 23 6 -0.000004004 -0.000002428 0.000015672 24 6 0.000005245 0.000001500 -0.000014050 25 6 0.000001454 -0.000005457 -0.000001637 26 6 -0.000004815 0.000004937 0.000009977 27 6 0.000004404 -0.000006348 -0.000011083 28 6 -0.000001186 0.000004574 0.000004742 29 6 0.000002301 -0.000008554 -0.000002661 30 6 0.000001058 0.000007729 0.000006186 31 6 0.000000858 0.000001361 0.000003911 32 1 -0.000000715 0.000001967 -0.000000147 33 1 -0.000000028 -0.000001065 -0.000005163 34 1 0.000003968 0.000002039 -0.000002659 35 1 0.000001738 0.000004787 0.000000021 36 1 0.000002024 -0.000002374 0.000000284 37 1 0.000001548 0.000000917 -0.000000236 38 1 0.000000483 -0.000002206 0.000000496 39 1 0.000000677 -0.000002391 0.000001444 40 1 0.000000913 0.000001383 0.000000353 41 1 0.000000980 -0.000001393 0.000000930 42 1 -0.000001583 -0.000001518 0.000000790 43 1 0.000001172 -0.000001023 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040573 RMS 0.000008555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022727 RMS 0.000003957 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= -5.78D-08 DEPred=-6.26D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 2.34D-03 DXMaxT set to 1.04D-01 ITU= 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00165 0.00362 0.00835 0.00931 0.01081 Eigenvalues --- 0.01127 0.01461 0.01514 0.01620 0.01757 Eigenvalues --- 0.01762 0.01799 0.01981 0.02049 0.02051 Eigenvalues --- 0.02114 0.02117 0.02120 0.02155 0.02157 Eigenvalues --- 0.02180 0.02187 0.02192 0.02221 0.02250 Eigenvalues --- 0.02269 0.02298 0.02323 0.02339 0.02418 Eigenvalues --- 0.02481 0.02492 0.02532 0.03269 0.03969 Eigenvalues --- 0.04203 0.04720 0.05439 0.06471 0.07360 Eigenvalues --- 0.07748 0.08469 0.09517 0.12907 0.13047 Eigenvalues --- 0.15697 0.15866 0.15986 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16014 0.16017 0.16216 Eigenvalues --- 0.16303 0.17166 0.19740 0.20455 0.22048 Eigenvalues --- 0.22101 0.22978 0.23382 0.23593 0.23664 Eigenvalues --- 0.23927 0.24053 0.24540 0.24948 0.24992 Eigenvalues --- 0.25011 0.25033 0.25417 0.25780 0.26097 Eigenvalues --- 0.26702 0.26887 0.27141 0.31268 0.33588 Eigenvalues --- 0.33759 0.34593 0.34688 0.35168 0.35239 Eigenvalues --- 0.35358 0.35531 0.35546 0.35610 0.35706 Eigenvalues --- 0.35815 0.35953 0.36074 0.36225 0.36853 Eigenvalues --- 0.38680 0.40418 0.41206 0.41517 0.41748 Eigenvalues --- 0.42251 0.43051 0.43824 0.44613 0.45250 Eigenvalues --- 0.45505 0.46098 0.46389 0.46682 0.47118 Eigenvalues --- 0.48690 0.48751 0.50224 0.51347 0.51371 Eigenvalues --- 0.52700 0.53206 0.54232 0.54452 0.54982 Eigenvalues --- 0.60305 0.65932 1.30787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.40431196D-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: 1.34971 -0.09848 -0.32882 -0.02672 0.10431 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033357 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37962 -0.00001 -0.00011 0.00004 -0.00007 3.37956 R2 3.20643 0.00001 -0.00004 0.00007 0.00002 3.20645 R3 2.57265 0.00001 0.00005 -0.00003 0.00003 2.57268 R4 2.61229 -0.00001 -0.00011 0.00003 -0.00008 2.61221 R5 1.82364 0.00000 0.00001 -0.00001 0.00001 1.82364 R6 2.68588 -0.00002 -0.00010 0.00002 -0.00008 2.68580 R7 2.57732 -0.00001 -0.00000 -0.00002 -0.00002 2.57730 R8 2.49524 0.00000 0.00004 -0.00002 0.00002 2.49526 R9 2.57387 -0.00000 -0.00001 0.00000 -0.00001 2.57386 R10 2.49493 0.00001 0.00000 0.00001 0.00001 2.49495 R11 2.55513 0.00000 -0.00004 0.00003 -0.00001 2.55512 R12 2.73868 -0.00001 0.00004 -0.00004 0.00001 2.73869 R13 2.53821 0.00001 0.00002 -0.00000 0.00002 2.53823 R14 2.53523 -0.00001 0.00001 -0.00000 0.00001 2.53523 R15 2.18416 -0.00001 -0.00000 -0.00000 -0.00000 2.18415 R16 2.03950 0.00000 0.00002 -0.00001 0.00001 2.03951 R17 2.03734 -0.00000 0.00001 -0.00001 0.00000 2.03734 R18 2.94673 0.00001 0.00002 0.00001 0.00003 2.94676 R19 2.05252 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 R20 2.06190 0.00000 -0.00001 0.00001 0.00000 2.06190 R21 2.97599 0.00002 0.00007 0.00006 0.00013 2.97612 R22 2.80212 -0.00000 -0.00009 0.00004 -0.00006 2.80206 R23 2.64702 0.00000 0.00000 0.00001 0.00001 2.64703 R24 2.63906 -0.00001 -0.00004 0.00001 -0.00003 2.63903 R25 2.61913 -0.00000 -0.00001 0.00001 -0.00001 2.61913 R26 2.04346 -0.00000 0.00000 -0.00001 -0.00000 2.04345 R27 2.63590 -0.00000 -0.00004 0.00003 -0.00002 2.63588 R28 2.60767 -0.00001 0.00001 -0.00002 -0.00001 2.60765 R29 2.05319 0.00000 0.00002 -0.00001 0.00001 2.05320 R30 2.57492 0.00001 0.00008 -0.00003 0.00005 2.57497 R31 2.61279 -0.00000 0.00002 -0.00001 0.00001 2.61280 R32 2.04688 -0.00000 0.00002 -0.00002 0.00000 2.04688 R33 2.65147 -0.00000 0.00002 -0.00002 -0.00000 2.65147 R34 2.03913 -0.00000 0.00002 -0.00002 0.00000 2.03913 R35 2.78827 0.00000 -0.00002 0.00003 0.00001 2.78827 R36 2.65155 0.00000 -0.00000 0.00001 0.00001 2.65156 R37 2.65226 0.00000 -0.00002 0.00002 -0.00000 2.65225 R38 2.62104 -0.00001 0.00001 -0.00002 -0.00001 2.62103 R39 2.04589 0.00000 0.00002 -0.00001 0.00001 2.04589 R40 2.65008 0.00000 -0.00001 0.00001 0.00000 2.65008 R41 2.04562 0.00000 0.00001 -0.00001 0.00001 2.04562 R42 2.65115 -0.00000 -0.00001 0.00001 -0.00001 2.65114 R43 2.70240 -0.00000 0.00003 -0.00003 0.00001 2.70241 R44 2.62008 -0.00000 0.00002 -0.00002 0.00000 2.62008 R45 2.04590 0.00000 0.00001 -0.00000 0.00001 2.04591 R46 2.04416 -0.00000 0.00001 -0.00001 0.00000 2.04416 A1 1.55089 -0.00000 0.00003 -0.00001 0.00001 1.55091 A2 1.91834 0.00000 0.00005 -0.00001 0.00004 1.91838 A3 1.79494 0.00000 0.00002 -0.00001 0.00001 1.79496 A4 1.79153 0.00000 0.00002 0.00001 0.00003 1.79156 A5 1.90811 -0.00000 0.00002 -0.00004 -0.00002 1.90809 A6 2.11389 -0.00000 0.00004 -0.00002 0.00002 2.11391 A7 2.26110 0.00001 -0.00005 0.00005 -0.00000 2.26110 A8 1.96902 -0.00000 -0.00002 0.00001 -0.00001 1.96901 A9 2.00462 -0.00000 -0.00004 0.00001 -0.00003 2.00459 A10 2.15362 0.00000 0.00000 0.00001 0.00001 2.15363 A11 2.12493 0.00000 0.00003 -0.00002 0.00002 2.12495 A12 1.92558 -0.00000 -0.00002 0.00003 0.00000 1.92558 A13 2.21252 -0.00000 -0.00000 -0.00003 -0.00003 2.21249 A14 2.14509 0.00000 0.00003 -0.00000 0.00003 2.14512 A15 1.97252 0.00000 0.00001 0.00001 0.00002 1.97253 A16 1.87742 -0.00000 -0.00003 0.00002 -0.00001 1.87741 A17 1.90124 -0.00000 -0.00002 0.00001 -0.00001 1.90123 A18 1.92499 -0.00000 -0.00004 0.00002 -0.00002 1.92498 A19 1.87772 0.00000 0.00002 -0.00002 0.00000 1.87772 A20 1.90941 0.00000 0.00007 -0.00005 0.00002 1.90943 A21 1.82932 0.00000 0.00003 0.00000 0.00003 1.82935 A22 1.95176 0.00000 -0.00004 0.00003 -0.00001 1.95175 A23 1.94860 -0.00000 0.00013 -0.00011 0.00002 1.94862 A24 1.94595 -0.00000 -0.00010 0.00005 -0.00005 1.94590 A25 1.93411 0.00000 -0.00003 0.00005 0.00002 1.93413 A26 1.85617 -0.00000 0.00002 -0.00002 -0.00000 1.85617 A27 2.09738 -0.00001 -0.00003 -0.00002 -0.00005 2.09733 A28 2.13111 0.00000 -0.00003 0.00002 -0.00001 2.13110 A29 2.05380 0.00001 0.00006 -0.00000 0.00006 2.05386 A30 2.07919 -0.00001 -0.00005 0.00001 -0.00005 2.07914 A31 2.14114 0.00000 0.00002 -0.00001 0.00002 2.14116 A32 2.06127 0.00001 0.00003 -0.00001 0.00003 2.06130 A33 2.06014 0.00000 0.00001 -0.00000 0.00001 2.06015 A34 2.08632 -0.00001 -0.00003 -0.00000 -0.00003 2.08629 A35 2.13544 0.00001 0.00002 -0.00000 0.00002 2.13546 A36 2.05185 -0.00000 0.00004 -0.00003 0.00001 2.05186 A37 2.08035 0.00000 -0.00001 0.00003 0.00002 2.08037 A38 2.14920 -0.00000 -0.00003 0.00000 -0.00003 2.14918 A39 2.10837 0.00000 -0.00005 0.00006 0.00001 2.10838 A40 2.05675 0.00001 0.00001 0.00004 0.00004 2.05679 A41 2.09120 -0.00000 0.00002 -0.00001 0.00001 2.09120 A42 2.13420 -0.00001 -0.00002 -0.00003 -0.00005 2.13415 A43 2.24277 -0.00001 0.00007 -0.00010 -0.00003 2.24274 A44 2.03786 0.00001 -0.00003 0.00005 0.00002 2.03788 A45 2.00252 0.00001 -0.00005 0.00006 0.00001 2.00253 A46 1.95767 0.00000 0.00001 -0.00000 0.00001 1.95768 A47 2.19587 -0.00001 0.00001 -0.00003 -0.00002 2.19585 A48 2.12872 0.00000 -0.00002 0.00003 0.00001 2.12872 A49 1.95189 -0.00000 -0.00001 -0.00001 -0.00002 1.95187 A50 2.09779 0.00000 -0.00001 0.00002 0.00000 2.09779 A51 2.23345 0.00000 0.00002 -0.00001 0.00002 2.23347 A52 1.99523 0.00000 -0.00001 0.00001 0.00000 1.99523 A53 2.10147 -0.00000 -0.00002 0.00001 -0.00001 2.10146 A54 2.18641 -0.00000 0.00003 -0.00003 0.00001 2.18642 A55 2.12081 0.00000 -0.00002 0.00002 0.00001 2.12082 A56 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A57 2.07525 -0.00000 0.00001 -0.00002 -0.00001 2.07524 A58 2.10823 0.00000 -0.00001 0.00002 0.00001 2.10824 A59 2.10697 -0.00000 -0.00001 0.00001 -0.00000 2.10696 A60 2.06795 -0.00000 0.00002 -0.00002 -0.00000 2.06795 A61 2.09160 0.00000 0.00000 -0.00000 0.00000 2.09160 A62 2.09895 -0.00000 0.00001 -0.00001 0.00000 2.09896 A63 2.09263 -0.00000 -0.00001 0.00001 -0.00001 2.09263 A64 2.09143 -0.00000 0.00001 -0.00001 -0.00001 2.09143 A65 2.09457 0.00000 0.00001 0.00000 0.00001 2.09458 A66 2.09718 0.00000 -0.00001 0.00001 0.00000 2.09718 A67 2.09274 0.00000 -0.00000 0.00001 0.00001 2.09274 A68 2.09188 -0.00000 -0.00001 0.00001 -0.00000 2.09188 A69 2.09857 -0.00000 0.00001 -0.00002 -0.00000 2.09856 A70 2.10711 0.00000 -0.00001 0.00000 -0.00000 2.10711 A71 2.08106 -0.00000 0.00001 -0.00001 -0.00000 2.08106 A72 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A73 3.14057 -0.00000 -0.00005 0.00004 -0.00001 3.14056 A74 3.14147 -0.00000 -0.00003 -0.00000 -0.00003 3.14144 D1 -0.00631 0.00000 0.00001 0.00002 0.00003 -0.00628 D2 3.08937 -0.00000 0.00003 -0.00002 0.00001 3.08938 D3 -0.00101 -0.00000 0.00001 -0.00003 -0.00003 -0.00103 D4 3.13021 0.00000 0.00000 0.00002 0.00002 3.13023 D5 -2.81216 -0.00000 -0.00027 -0.00013 -0.00039 -2.81256 D6 -0.70129 -0.00000 -0.00039 -0.00005 -0.00044 -0.70173 D7 1.37613 -0.00001 -0.00031 -0.00013 -0.00044 1.37568 D8 0.00298 0.00000 -0.00001 0.00014 0.00013 0.00311 D9 3.13753 -0.00000 -0.00002 0.00001 -0.00001 3.13752 D10 -0.00328 -0.00000 0.00002 -0.00010 -0.00007 -0.00335 D11 3.13864 -0.00000 -0.00003 -0.00002 -0.00005 3.13860 D12 -0.00072 0.00000 0.00002 0.00005 0.00007 -0.00065 D13 -3.12920 0.00000 0.00005 0.00001 0.00006 -3.12914 D14 -0.00143 -0.00000 -0.00000 -0.00012 -0.00013 -0.00155 D15 -3.13610 0.00000 0.00001 0.00000 0.00001 -3.13609 D16 0.00266 -0.00000 -0.00003 0.00003 0.00000 0.00267 D17 -3.13924 -0.00000 0.00002 -0.00004 -0.00002 -3.13926 D18 3.12970 0.00000 -0.00006 0.00008 0.00002 3.12971 D19 -0.01221 0.00000 -0.00001 0.00000 -0.00001 -0.01222 D20 1.76543 -0.00000 -0.00004 0.00006 0.00003 1.76546 D21 -0.36371 0.00000 0.00003 0.00001 0.00005 -0.36366 D22 -2.43171 0.00000 -0.00002 0.00005 0.00003 -2.43167 D23 -1.36012 -0.00000 0.00000 0.00001 0.00001 -1.36010 D24 2.79393 -0.00000 0.00007 -0.00004 0.00003 2.79397 D25 0.72593 0.00000 0.00002 -0.00000 0.00002 0.72595 D26 0.01225 -0.00000 -0.00003 0.00000 -0.00003 0.01222 D27 -3.08546 0.00000 -0.00004 0.00004 -0.00001 -3.08546 D28 -0.01333 0.00000 0.00004 -0.00003 0.00001 -0.01331 D29 3.14101 0.00000 -0.00002 0.00002 -0.00000 3.14101 D30 1.13397 0.00000 0.00007 0.00005 0.00012 1.13409 D31 -0.98073 0.00000 0.00016 -0.00002 0.00014 -0.98059 D32 -3.04468 0.00000 0.00023 -0.00006 0.00016 -3.04452 D33 -3.04700 0.00000 0.00000 0.00010 0.00010 -3.04690 D34 1.12148 0.00000 0.00009 0.00003 0.00012 1.12160 D35 -0.94248 0.00000 0.00016 -0.00001 0.00015 -0.94233 D36 -0.96557 0.00000 0.00007 0.00004 0.00011 -0.96545 D37 -3.08027 0.00000 0.00016 -0.00003 0.00014 -3.08013 D38 1.13896 -0.00000 0.00023 -0.00007 0.00016 1.13912 D39 -0.03785 -0.00000 0.00017 -0.00012 0.00005 -0.03779 D40 -3.13295 -0.00000 0.00018 -0.00011 0.00007 -3.13289 D41 2.00388 -0.00000 0.00012 -0.00007 0.00005 2.00393 D42 -1.09123 -0.00000 0.00012 -0.00006 0.00007 -1.09116 D43 -2.16916 0.00000 0.00003 0.00001 0.00004 -2.16912 D44 1.01892 0.00000 0.00003 0.00002 0.00006 1.01897 D45 0.09014 0.00000 -0.00006 -0.00004 -0.00011 0.09003 D46 -3.04112 0.00000 -0.00011 0.00008 -0.00004 -3.04116 D47 -1.94200 -0.00000 -0.00016 -0.00001 -0.00017 -1.94217 D48 1.20992 -0.00000 -0.00021 0.00011 -0.00010 1.20983 D49 2.22345 -0.00000 -0.00003 -0.00009 -0.00012 2.22334 D50 -0.90781 -0.00000 -0.00008 0.00004 -0.00004 -0.90785 D51 -3.11588 0.00000 0.00002 0.00002 0.00003 -3.11584 D52 -0.03592 -0.00000 0.00005 -0.00008 -0.00003 -0.03595 D53 -0.01874 0.00000 0.00001 0.00000 0.00001 -0.01873 D54 3.06121 -0.00000 0.00005 -0.00010 -0.00005 3.06116 D55 0.06702 -0.00000 -0.00007 -0.00001 -0.00008 0.06694 D56 -3.12370 -0.00000 0.00001 -0.00005 -0.00004 -3.12374 D57 -3.02920 -0.00000 -0.00006 0.00000 -0.00006 -3.02926 D58 0.06327 -0.00000 0.00002 -0.00004 -0.00002 0.06324 D59 -3.14061 0.00000 -0.00010 0.00015 0.00005 -3.14055 D60 -0.05374 0.00000 0.00000 0.00000 0.00001 -0.05374 D61 0.05980 0.00000 -0.00013 0.00024 0.00011 0.05991 D62 -3.13653 0.00000 -0.00003 0.00010 0.00007 -3.13646 D63 -3.11535 -0.00000 0.00006 -0.00013 -0.00007 -3.11542 D64 0.08835 -0.00000 0.00008 -0.00016 -0.00009 0.08826 D65 0.08176 -0.00000 -0.00005 0.00002 -0.00002 0.08174 D66 -2.99772 -0.00000 -0.00003 -0.00001 -0.00004 -2.99776 D67 -0.03686 0.00000 0.00007 -0.00006 0.00002 -0.03684 D68 3.03998 0.00000 0.00006 -0.00002 0.00004 3.04002 D69 3.05629 0.00000 0.00002 0.00003 0.00005 3.05634 D70 -0.03523 0.00000 -0.00006 0.00007 0.00001 -0.03522 D71 0.06347 0.00000 0.00001 0.00015 0.00016 0.06363 D72 -3.12824 0.00000 0.00002 0.00011 0.00013 -3.12811 D73 -3.08828 0.00000 0.00006 0.00003 0.00009 -3.08819 D74 0.00319 0.00000 0.00007 -0.00001 0.00006 0.00325 D75 0.00829 0.00000 -0.00003 0.00004 0.00001 0.00830 D76 3.13642 0.00000 0.00004 -0.00001 0.00003 3.13645 D77 -3.12193 -0.00000 -0.00002 -0.00001 -0.00003 -3.12196 D78 0.00621 -0.00000 0.00004 -0.00007 -0.00002 0.00619 D79 -3.02210 -0.00000 -0.00019 -0.00020 -0.00039 -3.02249 D80 0.11828 -0.00000 -0.00017 -0.00022 -0.00039 0.11788 D81 0.13371 -0.00000 -0.00026 -0.00015 -0.00041 0.13331 D82 -3.00909 -0.00000 -0.00024 -0.00017 -0.00041 -3.00950 D83 -3.13983 0.00000 -0.00000 0.00000 0.00000 -3.13983 D84 0.01096 -0.00000 -0.00002 0.00001 -0.00002 0.01094 D85 0.00297 0.00000 -0.00002 0.00003 0.00000 0.00297 D86 -3.12942 -0.00000 -0.00004 0.00003 -0.00002 -3.12944 D87 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D88 -0.00058 -0.00000 -0.00000 -0.00000 -0.00001 -0.00059 D89 -0.00385 -0.00000 0.00002 -0.00003 -0.00000 -0.00385 D90 3.13982 -0.00000 0.00002 -0.00003 -0.00001 3.13982 D91 -0.00033 -0.00000 0.00001 -0.00000 0.00000 -0.00033 D92 -3.13907 -0.00000 0.00001 -0.00001 -0.00001 -3.13908 D93 3.13227 0.00000 0.00003 -0.00001 0.00002 3.13229 D94 -0.00647 0.00000 0.00003 -0.00001 0.00001 -0.00646 D95 -0.00149 -0.00000 0.00001 -0.00002 -0.00001 -0.00150 D96 3.14110 -0.00000 0.00000 -0.00001 -0.00000 3.14109 D97 3.13726 0.00000 0.00001 -0.00001 0.00000 3.13726 D98 -0.00334 0.00000 0.00001 0.00000 0.00001 -0.00333 D99 0.00062 0.00000 -0.00001 0.00002 0.00000 0.00063 D100 -3.14124 0.00000 -0.00001 0.00002 0.00001 -3.14124 D101 3.14122 0.00000 -0.00000 0.00001 0.00000 3.14122 D102 -0.00065 0.00000 -0.00001 0.00001 0.00000 -0.00064 D103 0.00208 -0.00000 -0.00001 0.00001 -0.00000 0.00208 D104 3.14157 0.00000 -0.00000 0.00001 0.00000 3.14158 D105 -3.13924 -0.00000 -0.00000 0.00000 -0.00000 -3.13924 D106 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.634124D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104516 5.330269 7.713312 2 9 0 -0.400801 7.451168 1.449210 3 9 0 2.947348 10.185607 4.790019 4 8 0 2.695882 5.918800 5.020148 5 1 0 1.757672 5.729068 4.897483 6 7 0 5.287733 6.050676 1.647121 7 7 0 4.957252 8.116905 2.506394 8 7 0 4.779412 7.166770 3.465946 9 7 0 1.876046 7.714743 8.751172 10 7 0 -0.042483 9.160463 15.981310 11 6 0 5.257773 7.398417 1.440291 12 6 0 4.980443 5.943204 2.926796 13 6 0 4.413572 7.529580 4.820516 14 6 0 2.897118 7.322279 5.118833 15 6 0 1.995020 8.116171 4.100871 16 6 0 1.162792 7.425493 3.210672 17 6 0 0.401132 8.144732 2.303195 18 6 0 0.383628 9.539328 2.283184 19 6 0 1.235579 10.200998 3.143722 20 6 0 2.029183 9.509227 4.008805 21 6 0 2.551102 7.830955 6.467971 22 6 0 2.177822 7.112819 7.588964 23 6 0 1.676288 5.495689 9.346810 24 6 0 1.605825 6.842462 9.734006 25 6 0 1.253781 7.323698 11.083655 26 6 0 1.105087 6.438652 12.162263 27 6 0 0.771763 6.907172 13.424451 28 6 0 0.580302 8.281010 13.630701 29 6 0 0.728665 9.174832 12.559598 30 6 0 1.063068 8.696983 11.301750 31 6 0 0.235947 8.767999 14.930437 32 1 0 5.467877 7.857839 0.486567 33 1 0 4.893044 5.031201 3.495077 34 1 0 1.128594 6.345799 3.161628 35 1 0 -0.330349 10.051294 1.643950 36 1 0 2.581743 8.904717 6.607021 37 1 0 1.486161 4.620902 9.949279 38 1 0 1.256361 5.374862 12.029695 39 1 0 0.661512 6.216924 14.251012 40 1 0 0.581275 10.235574 12.718433 41 1 0 1.177979 9.384289 10.474389 42 1 0 4.687334 8.570482 4.966404 43 1 0 4.975001 6.905950 5.517939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072044 0.000000 3 F 5.729775 5.463357 0.000000 4 O 2.819435 4.968822 4.280402 0.000000 5 H 2.865001 4.417604 4.613851 0.965030 0.000000 6 N 6.888434 5.861738 5.696741 4.255866 4.809326 7 N 6.558616 5.501779 3.678884 4.032917 4.653642 8 N 5.344897 5.566211 3.771340 2.883413 3.639670 9 N 2.610569 7.653245 4.789947 4.221147 4.336799 10 N 9.361612 14.636667 11.629059 11.753897 11.741645 11 C 7.319225 5.658826 4.932258 4.644128 5.195153 12 C 5.617595 5.780571 5.059946 3.098699 3.783612 13 C 4.305459 5.877928 3.034011 2.363244 3.209606 14 C 3.365657 4.935485 2.882584 1.421263 1.971206 15 C 4.563219 3.635037 2.380004 2.482885 2.527683 16 C 5.054757 2.355469 3.646533 2.809749 2.465171 17 C 6.331831 1.361403 4.102765 4.195531 3.795519 18 C 7.082650 2.381440 3.643427 5.093693 4.820854 19 C 6.734998 3.620867 2.375012 4.898028 4.831812 20 C 5.585046 4.085579 1.382321 3.789257 3.892694 21 C 2.829089 5.834889 2.918376 2.402809 2.741147 22 C 1.788385 6.667860 4.227090 2.879736 3.055382 23 C 1.696779 8.397041 6.661477 4.465266 4.456187 24 C 2.572669 8.546047 6.117133 4.925630 4.965346 25 C 4.007084 9.776320 7.118185 6.389015 6.408234 26 C 4.692605 10.865652 8.472519 7.335577 7.328465 27 C 6.072887 12.044801 9.488663 8.678215 8.664243 28 C 6.785691 12.249079 9.348159 9.175911 9.174296 29 C 6.337201 11.299887 8.143131 8.444821 8.464050 30 C 5.029539 10.038302 6.940401 7.059951 7.092646 31 C 8.209533 13.560346 10.591950 10.601087 10.592965 32 H 8.362215 5.960993 5.503750 5.656605 6.144385 33 H 5.065455 6.169814 5.659550 2.818012 3.504899 34 H 4.764614 2.548189 4.550126 2.468363 1.946609 35 H 8.065594 2.608360 4.545227 6.134679 5.798874 36 H 3.772042 6.132813 2.252964 3.383326 3.699507 37 H 2.425926 9.155447 7.727806 5.238731 5.179034 38 H 4.399150 10.908891 8.855259 7.176478 7.158577 39 H 6.753513 12.904960 10.511226 9.457081 9.430168 40 H 7.171717 11.649583 8.274089 9.075775 9.102733 41 H 4.991703 9.363940 6.007066 6.637951 6.693173 42 H 4.971462 6.285908 2.380608 3.316653 4.081826 43 H 3.942349 6.763954 3.923952 2.533110 3.481555 6 7 8 9 10 6 N 0.000000 7 N 2.262049 0.000000 8 N 2.193668 1.362029 0.000000 9 N 8.054580 6.975157 6.055032 0.000000 10 N 15.606119 14.410403 13.559492 7.618777 0.000000 11 C 1.363849 1.320270 2.094222 8.061335 15.576866 12 C 1.320434 2.214102 1.352113 6.833665 14.352730 13 C 3.608566 2.448612 1.449251 4.682241 12.127635 14 C 4.402817 3.420587 2.509830 3.793482 11.402350 15 C 4.596642 3.364101 3.009539 4.669111 12.099041 16 C 4.620601 3.920712 3.634837 5.593704 12.944187 17 C 5.356713 4.560734 4.634407 6.628473 13.722949 18 C 6.051902 4.794909 5.133310 6.884133 13.709987 19 C 5.990404 4.312828 4.676443 6.167264 12.942944 20 C 5.306343 3.573429 3.653158 5.072836 12.155422 21 C 5.822296 4.643858 3.797191 2.383739 9.949768 22 C 6.790080 5.879281 4.875495 1.343171 8.919309 23 C 8.522662 8.026631 6.856125 2.306272 7.771829 24 C 8.920823 8.068126 7.033165 1.341587 6.864317 25 C 10.341254 9.376262 8.395486 2.445528 5.388973 26 C 11.323130 10.530504 9.468725 3.722678 4.828073 27 C 12.642510 11.755243 10.737805 4.869409 3.503976 28 C 13.066770 11.955536 11.054244 5.080297 2.585858 29 C 12.232236 10.957512 10.155559 4.237034 3.507561 30 C 10.865661 9.636361 8.806395 2.851522 4.830666 31 C 14.468962 13.306822 12.435496 6.479398 1.155805 32 H 2.155267 2.099417 3.135005 9.012514 16.496907 33 H 2.147103 3.240862 2.138789 6.627986 14.046930 34 H 4.436132 4.269048 3.754341 5.803076 13.177177 35 H 6.896941 5.695998 6.144086 7.800016 14.367892 36 H 6.329971 4.804044 4.209104 2.551750 9.738031 37 H 9.242404 8.925640 7.704580 3.340558 7.702582 38 H 11.158249 10.578689 9.431894 4.075263 5.624325 39 H 13.427122 12.649085 11.583477 5.828104 3.486253 40 H 12.737271 11.310335 10.613691 4.875467 3.491604 41 H 10.291924 8.909440 8.185718 2.498832 5.644980 42 H 4.210408 2.515996 2.056759 4.791670 12.001975 43 H 3.976496 3.245941 2.077729 4.550985 11.821172 11 12 13 14 15 11 C 0.000000 12 C 2.098631 0.000000 13 C 3.486517 2.534582 0.000000 14 C 4.371516 3.323720 1.559358 0.000000 15 C 4.270762 3.874659 2.590631 1.574894 0.000000 16 C 4.461373 4.105146 3.629049 2.580623 1.400747 17 C 4.988842 5.119149 4.776503 3.851518 2.402693 18 C 5.389921 5.871716 5.168906 4.390198 2.815306 19 C 5.189815 5.674493 4.477471 3.866367 2.416483 20 C 4.634283 4.753651 3.203621 2.601579 1.396513 21 C 5.726318 4.690972 2.504741 1.482785 2.448211 22 C 6.882866 5.564035 3.582816 2.581242 3.634134 23 C 8.885970 7.234245 5.667167 4.764730 5.872682 24 C 9.079181 7.650805 5.700698 4.816377 5.788439 25 C 10.441839 9.073484 7.018089 6.187056 7.066592 26 C 11.538052 10.027847 8.126343 7.321345 8.282035 27 C 12.805690 11.350902 9.363645 8.583282 9.480885 28 C 13.086780 11.806785 9.637322 8.873484 9.635677 29 C 12.137028 11.014168 8.728046 7.968634 8.618265 30 C 10.794916 9.647227 7.388850 6.594090 7.284130 31 C 14.459548 13.212763 11.008939 10.268375 10.990848 32 H 1.079260 3.139767 4.472407 5.324801 5.019030 33 H 3.155771 1.078115 2.868550 3.445191 4.275812 34 H 4.595773 3.879945 3.865789 2.812799 2.183366 35 H 6.189211 6.835686 6.241345 5.471643 3.897243 36 H 6.010422 5.297959 2.904858 2.195057 2.691995 37 H 9.713008 7.954481 6.582884 5.711520 6.832256 38 H 11.499633 9.851628 8.159844 7.365089 8.421796 39 H 13.661482 12.122951 10.234025 9.466596 10.412048 40 H 12.534575 11.560851 9.186185 8.461935 8.986263 41 H 10.109566 9.125018 6.773130 5.990769 6.549612 42 H 3.759336 3.338937 1.086143 2.187720 2.864280 43 H 4.117001 2.764223 1.091108 2.156436 3.514684 16 17 18 19 20 16 C 0.000000 17 C 1.385982 0.000000 18 C 2.436315 1.394850 0.000000 19 C 2.777266 2.372976 1.379910 0.000000 20 C 2.393658 2.724243 2.384643 1.362616 0.000000 21 C 3.563958 4.697465 5.012875 4.289327 3.022663 22 C 4.505273 5.671051 6.103964 5.494074 4.310731 23 C 6.452907 7.632559 8.241165 7.798234 6.687849 24 C 6.564304 7.639643 8.017581 7.405990 6.329991 25 C 7.874166 8.859886 9.116714 8.445219 7.445219 26 C 9.006007 10.030328 10.379350 9.772735 8.761350 27 C 10.234394 11.196037 11.454550 10.805452 9.849171 28 C 10.471304 11.329742 11.418765 10.681408 9.807581 29 C 9.521085 10.313204 10.288663 9.485183 8.655589 30 C 8.190981 9.039753 9.083266 8.297303 7.401362 31 C 11.832762 12.643694 12.671613 11.915511 11.092662 32 H 5.112869 5.390209 5.648435 5.519349 5.192096 33 H 4.441655 5.593919 6.490511 6.342500 5.340256 34 H 1.081348 2.121855 3.394888 3.856725 3.396476 35 H 3.402781 2.145844 1.086504 2.173444 3.384341 36 H 3.966952 4.884215 4.891831 3.935345 2.724240 37 H 7.306102 8.488655 9.174721 8.804310 7.712317 38 H 9.054778 10.149305 10.634798 10.111999 9.056760 39 H 11.117599 12.105146 12.423546 11.814156 10.844933 40 H 9.931376 10.624559 10.460317 9.597103 8.858986 41 H 7.523210 8.301108 8.231092 7.376246 6.522571 42 H 4.100730 5.064136 5.163353 4.230292 2.977248 43 H 4.486239 5.726206 6.203147 5.520646 4.210984 21 22 23 24 25 21 C 0.000000 22 C 1.382636 0.000000 23 C 3.808738 2.440629 0.000000 24 C 3.540855 2.236399 1.403098 0.000000 25 C 4.821296 3.620937 2.556708 1.475491 0.000000 26 C 6.037751 4.745559 3.023611 2.512018 1.403143 27 C 7.239615 6.006013 4.408809 3.784075 2.425935 28 C 7.442534 6.357620 5.225985 4.278475 2.803117 29 C 6.498862 5.573074 4.975549 3.767403 2.425047 30 C 5.131245 4.187724 3.800804 2.488303 1.403513 31 C 8.823340 7.772241 6.630195 5.708516 4.233169 32 H 6.654734 7.862796 9.922692 10.072813 11.416750 33 H 4.707591 5.335304 6.693732 7.280845 8.722745 34 H 3.893728 4.614163 6.267307 6.608372 7.983136 35 H 6.041840 7.090046 9.171378 8.915962 9.952752 36 H 1.083161 2.082849 4.466292 3.870833 4.929843 37 H 4.853664 3.501305 1.079060 2.235172 2.940394 38 H 6.216231 4.856921 2.718236 2.747028 2.166324 39 H 8.170151 6.890915 5.059757 4.656862 3.407034 40 H 6.980737 6.213857 5.918902 4.633542 3.406433 41 H 4.511064 3.805909 4.079333 2.681810 2.150113 42 H 2.713870 3.911554 6.140742 5.933952 7.124922 43 H 2.762876 3.486567 5.246961 5.397277 6.708144 26 27 28 29 30 26 C 0.000000 27 C 1.386987 0.000000 28 C 2.413709 1.402364 0.000000 29 C 2.790385 2.427366 1.402923 0.000000 30 C 2.417086 2.791798 2.414562 1.386487 0.000000 31 C 3.720759 2.453114 1.430053 2.455435 3.722438 32 H 12.544716 13.796597 14.029816 13.036590 11.707890 33 H 9.562931 10.913142 11.484419 10.801725 9.436674 34 H 9.001144 10.284356 10.660542 9.822688 8.473130 35 H 11.213678 12.242563 12.150942 11.001867 9.851339 36 H 6.254814 7.330999 7.329861 6.240195 4.938624 37 H 2.889071 4.220689 5.269709 5.303380 4.315393 38 H 1.082640 2.127946 3.386144 3.872859 3.406428 39 H 2.146810 1.082497 2.156810 3.408021 3.874284 40 H 3.873024 3.407786 2.156978 1.082648 2.146247 41 H 3.395734 3.873497 3.396579 2.143327 1.081721 42 H 8.316104 9.467674 9.592787 8.584457 7.299858 43 H 7.703353 8.954336 9.328509 8.530191 7.208571 31 32 33 34 35 31 C 0.000000 32 H 15.389180 0.000000 33 H 12.900375 4.167907 0.000000 34 H 12.048599 5.317104 4.001305 0.000000 35 H 13.360325 6.306362 7.477422 4.261755 0.000000 36 H 8.648740 6.847312 5.480003 4.531052 5.867452 37 H 6.601014 10.764513 7.309714 7.012512 10.087981 38 H 4.579184 12.535783 9.283494 8.921976 11.500016 39 H 2.674080 14.671526 11.619033 11.099964 13.214544 40 H 2.676937 13.384732 11.434472 10.332590 11.113469 41 H 4.596042 10.976787 9.025623 7.919049 8.983129 42 H 10.914936 4.602830 3.838441 4.568486 6.197471 43 H 10.701448 5.144290 2.759234 4.545417 7.283387 36 37 38 39 40 36 H 0.000000 37 H 5.542748 0.000000 38 H 6.604688 2.224723 0.000000 39 H 8.327191 4.661785 2.448910 0.000000 40 H 6.566765 6.325470 4.955464 4.301718 0.000000 41 H 4.142110 4.802143 4.301236 4.955988 2.473151 42 H 2.690140 7.118689 8.477832 10.389919 8.928953 43 H 3.302856 6.085247 7.653462 9.764605 9.068536 41 42 43 41 H 0.000000 42 H 6.581471 0.000000 43 H 6.717584 1.776966 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): 0.3074039 0.0579701 0.0548139 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 2788.1285089584 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000500 -0.000260 0.000141 Rot= 1.000000 0.000005 -0.000001 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1790 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2876 1386. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550774 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000003719 -0.000006382 -0.000005861 2 9 -0.000000468 0.000002181 0.000001429 3 9 0.000004619 0.000006696 0.000006492 4 8 0.000002389 0.000004454 -0.000010096 5 1 -0.000001043 0.000001896 0.000001126 6 7 -0.000011352 0.000000946 0.000006045 7 7 -0.000008846 0.000011745 0.000002030 8 7 -0.000002042 0.000002577 0.000001021 9 7 -0.000004049 -0.000001395 0.000002828 10 7 0.000002041 -0.000001278 0.000000681 11 6 0.000009388 -0.000009015 0.000007387 12 6 0.000006310 -0.000006812 -0.000010109 13 6 -0.000000730 0.000000235 -0.000013501 14 6 0.000010161 -0.000016571 0.000001077 15 6 -0.000004785 0.000013146 -0.000007993 16 6 -0.000004617 -0.000007689 0.000002147 17 6 -0.000000089 -0.000003210 0.000003648 18 6 -0.000002070 0.000008786 -0.000001869 19 6 0.000002285 -0.000007423 0.000000625 20 6 -0.000009076 -0.000003449 -0.000004601 21 6 -0.000003589 0.000014752 0.000008547 22 6 -0.000003589 0.000000679 -0.000001664 23 6 -0.000002026 0.000000430 0.000013403 24 6 0.000003532 0.000000517 -0.000012053 25 6 0.000001696 -0.000006689 0.000000011 26 6 -0.000002588 0.000000647 0.000003928 27 6 0.000002779 -0.000006771 -0.000004293 28 6 -0.000000371 0.000005075 0.000007251 29 6 0.000001914 -0.000003110 -0.000003731 30 6 0.000000681 0.000007580 0.000005584 31 6 0.000000780 -0.000003239 -0.000004276 32 1 -0.000002145 0.000001850 0.000002526 33 1 -0.000000007 0.000000135 -0.000003080 34 1 0.000003188 0.000001636 0.000000993 35 1 0.000001648 0.000001435 0.000001773 36 1 0.000001105 -0.000002278 -0.000000035 37 1 0.000002134 0.000001585 -0.000000709 38 1 -0.000000209 0.000000150 0.000001004 39 1 0.000001114 -0.000000975 -0.000001150 40 1 0.000001448 -0.000001001 -0.000000264 41 1 0.000000520 -0.000001659 0.000001612 42 1 -0.000000358 -0.000000577 0.000001656 43 1 0.000000597 0.000000392 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016571 RMS 0.000005192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012854 RMS 0.000003027 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.63D-08 DEPred=-1.63D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.30D-03 DXMaxT set to 1.04D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00171 0.00378 0.00568 0.00853 0.01082 Eigenvalues --- 0.01183 0.01459 0.01515 0.01619 0.01756 Eigenvalues --- 0.01758 0.01795 0.01979 0.02048 0.02051 Eigenvalues --- 0.02113 0.02114 0.02120 0.02147 0.02154 Eigenvalues --- 0.02157 0.02186 0.02188 0.02192 0.02224 Eigenvalues --- 0.02272 0.02300 0.02307 0.02328 0.02454 Eigenvalues --- 0.02481 0.02491 0.02930 0.03262 0.04195 Eigenvalues --- 0.04506 0.04720 0.05455 0.06493 0.07141 Eigenvalues --- 0.07768 0.08470 0.09523 0.12935 0.13201 Eigenvalues --- 0.15699 0.15941 0.15944 0.15998 0.16000 Eigenvalues --- 0.16003 0.16006 0.16011 0.16069 0.16192 Eigenvalues --- 0.16346 0.17135 0.19686 0.21254 0.22044 Eigenvalues --- 0.22182 0.22945 0.23055 0.23533 0.23679 Eigenvalues --- 0.23913 0.24109 0.24609 0.24892 0.25004 Eigenvalues --- 0.25012 0.25069 0.25491 0.25784 0.26248 Eigenvalues --- 0.26759 0.26988 0.27727 0.31748 0.33639 Eigenvalues --- 0.34405 0.34597 0.35155 0.35169 0.35346 Eigenvalues --- 0.35509 0.35528 0.35546 0.35700 0.35713 Eigenvalues --- 0.35881 0.36054 0.36120 0.36292 0.37531 Eigenvalues --- 0.39683 0.40209 0.41359 0.41545 0.41939 Eigenvalues --- 0.42264 0.43422 0.43825 0.44705 0.45295 Eigenvalues --- 0.45521 0.45985 0.46413 0.46842 0.47387 Eigenvalues --- 0.48718 0.49593 0.50393 0.51205 0.52353 Eigenvalues --- 0.52651 0.53199 0.54216 0.54532 0.54995 Eigenvalues --- 0.60290 0.69326 1.30794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.93712165D-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: 1.65440 -0.43983 -0.24008 0.02550 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030054 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37956 0.00001 -0.00008 0.00005 -0.00003 3.37953 R2 3.20645 0.00001 0.00001 0.00002 0.00002 3.20647 R3 2.57268 -0.00000 0.00003 -0.00002 0.00002 2.57269 R4 2.61221 0.00001 -0.00009 0.00005 -0.00004 2.61217 R5 1.82364 0.00000 0.00001 -0.00000 0.00001 1.82365 R6 2.68580 -0.00001 -0.00008 0.00002 -0.00006 2.68574 R7 2.57730 -0.00000 -0.00002 0.00000 -0.00001 2.57729 R8 2.49526 -0.00001 0.00003 -0.00002 0.00000 2.49526 R9 2.57386 -0.00000 -0.00001 0.00000 -0.00001 2.57386 R10 2.49495 0.00000 0.00001 -0.00000 0.00001 2.49495 R11 2.55512 0.00001 -0.00002 0.00002 0.00000 2.55512 R12 2.73869 -0.00001 0.00002 -0.00003 -0.00001 2.73868 R13 2.53823 0.00000 0.00002 -0.00001 0.00001 2.53823 R14 2.53523 -0.00000 0.00001 -0.00001 -0.00000 2.53523 R15 2.18415 -0.00000 -0.00000 0.00000 -0.00000 2.18415 R16 2.03951 -0.00000 0.00001 -0.00001 0.00000 2.03951 R17 2.03734 -0.00000 0.00000 -0.00000 0.00000 2.03734 R18 2.94676 -0.00000 0.00002 -0.00002 0.00000 2.94676 R19 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 R20 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06190 R21 2.97612 0.00001 0.00012 -0.00003 0.00008 2.97620 R22 2.80206 0.00001 -0.00007 0.00005 -0.00002 2.80204 R23 2.64703 -0.00000 0.00001 -0.00001 0.00000 2.64703 R24 2.63903 -0.00000 -0.00004 0.00001 -0.00003 2.63900 R25 2.61913 -0.00000 -0.00001 0.00000 -0.00001 2.61912 R26 2.04345 -0.00000 -0.00000 -0.00000 -0.00000 2.04345 R27 2.63588 0.00001 -0.00002 0.00002 -0.00001 2.63588 R28 2.60765 -0.00000 -0.00001 0.00000 -0.00001 2.60764 R29 2.05320 -0.00000 0.00001 -0.00001 0.00000 2.05320 R30 2.57497 -0.00001 0.00006 -0.00003 0.00002 2.57500 R31 2.61280 0.00000 0.00002 -0.00000 0.00001 2.61282 R32 2.04688 -0.00000 0.00000 -0.00001 -0.00000 2.04688 R33 2.65147 -0.00000 0.00000 -0.00001 -0.00001 2.65146 R34 2.03913 -0.00000 0.00001 -0.00001 -0.00000 2.03913 R35 2.78827 0.00000 0.00000 0.00001 0.00001 2.78828 R36 2.65156 0.00000 0.00000 -0.00000 0.00000 2.65156 R37 2.65225 0.00001 -0.00001 0.00001 0.00000 2.65226 R38 2.62103 -0.00000 -0.00001 -0.00000 -0.00001 2.62102 R39 2.04589 -0.00000 0.00001 -0.00001 0.00000 2.04590 R40 2.65008 0.00000 -0.00000 0.00001 0.00000 2.65009 R41 2.04562 -0.00000 0.00001 -0.00001 0.00000 2.04563 R42 2.65114 0.00000 -0.00001 0.00000 -0.00000 2.65113 R43 2.70241 -0.00000 0.00001 -0.00001 -0.00000 2.70241 R44 2.62008 -0.00000 0.00001 -0.00001 0.00000 2.62008 R45 2.04591 -0.00000 0.00001 -0.00000 0.00000 2.04591 R46 2.04416 -0.00000 0.00000 -0.00000 0.00000 2.04416 A1 1.55091 -0.00000 0.00002 -0.00001 0.00001 1.55091 A2 1.91838 -0.00000 0.00005 -0.00003 0.00002 1.91840 A3 1.79496 -0.00000 0.00001 0.00000 0.00001 1.79497 A4 1.79156 -0.00001 0.00003 -0.00003 -0.00000 1.79155 A5 1.90809 0.00001 -0.00001 0.00002 0.00001 1.90810 A6 2.11391 -0.00001 0.00003 -0.00003 -0.00001 2.11390 A7 2.26110 0.00000 -0.00002 0.00001 -0.00000 2.26110 A8 1.96901 0.00000 -0.00001 0.00001 -0.00000 1.96900 A9 2.00459 0.00001 -0.00003 0.00002 -0.00000 2.00458 A10 2.15363 -0.00000 0.00001 0.00000 0.00001 2.15364 A11 2.12495 -0.00001 0.00002 -0.00002 -0.00001 2.12494 A12 1.92558 -0.00000 -0.00000 -0.00001 -0.00001 1.92556 A13 2.21249 -0.00000 -0.00003 0.00001 -0.00002 2.21247 A14 2.14512 0.00000 0.00003 0.00000 0.00003 2.14515 A15 1.97253 -0.00000 0.00001 -0.00001 0.00001 1.97254 A16 1.87741 0.00000 -0.00001 0.00001 -0.00000 1.87741 A17 1.90123 0.00000 -0.00002 0.00002 0.00000 1.90123 A18 1.92498 0.00000 -0.00002 0.00001 -0.00001 1.92497 A19 1.87772 0.00000 -0.00000 -0.00000 -0.00000 1.87772 A20 1.90943 -0.00000 0.00003 -0.00002 0.00001 1.90944 A21 1.82935 -0.00000 0.00003 -0.00002 0.00001 1.82936 A22 1.95175 -0.00000 -0.00001 -0.00004 -0.00005 1.95169 A23 1.94862 0.00001 0.00005 0.00002 0.00006 1.94868 A24 1.94590 0.00000 -0.00006 0.00004 -0.00003 1.94587 A25 1.93413 0.00000 0.00001 0.00003 0.00004 1.93417 A26 1.85617 -0.00001 -0.00001 -0.00002 -0.00003 1.85614 A27 2.09733 -0.00001 -0.00004 -0.00002 -0.00006 2.09727 A28 2.13110 0.00001 -0.00002 0.00003 0.00001 2.13111 A29 2.05386 0.00000 0.00006 -0.00001 0.00005 2.05391 A30 2.07914 -0.00000 -0.00005 0.00001 -0.00003 2.07911 A31 2.14116 -0.00000 0.00002 -0.00003 -0.00000 2.14116 A32 2.06130 0.00000 0.00002 0.00001 0.00003 2.06133 A33 2.06015 0.00000 0.00001 0.00000 0.00001 2.06016 A34 2.08629 -0.00000 -0.00003 0.00001 -0.00002 2.08627 A35 2.13546 0.00000 0.00002 -0.00001 0.00001 2.13547 A36 2.05186 -0.00000 0.00002 -0.00001 0.00000 2.05186 A37 2.08037 0.00000 0.00001 0.00001 0.00002 2.08039 A38 2.14918 -0.00000 -0.00002 0.00001 -0.00002 2.14916 A39 2.10838 0.00000 -0.00000 0.00002 0.00001 2.10839 A40 2.05679 0.00000 0.00003 0.00000 0.00003 2.05682 A41 2.09120 -0.00000 0.00001 -0.00000 0.00001 2.09121 A42 2.13415 -0.00000 -0.00004 0.00000 -0.00004 2.13411 A43 2.24274 0.00000 0.00000 -0.00000 0.00000 2.24274 A44 2.03788 -0.00000 0.00000 -0.00000 0.00000 2.03788 A45 2.00253 -0.00000 -0.00001 0.00000 -0.00000 2.00253 A46 1.95768 -0.00000 0.00001 -0.00001 0.00000 1.95768 A47 2.19585 0.00001 -0.00001 0.00002 0.00001 2.19586 A48 2.12872 -0.00000 0.00000 -0.00001 -0.00001 2.12871 A49 1.95187 -0.00000 -0.00002 0.00000 -0.00001 1.95186 A50 2.09779 0.00000 -0.00000 0.00001 0.00000 2.09779 A51 2.23347 0.00000 0.00002 -0.00001 0.00001 2.23348 A52 1.99523 0.00000 -0.00000 0.00001 0.00001 1.99524 A53 2.10146 0.00000 -0.00001 0.00000 -0.00001 2.10145 A54 2.18642 -0.00000 0.00001 -0.00002 -0.00000 2.18641 A55 2.12082 0.00000 0.00000 0.00001 0.00001 2.12083 A56 2.08712 0.00000 0.00000 -0.00000 -0.00000 2.08712 A57 2.07524 -0.00000 -0.00000 -0.00001 -0.00001 2.07523 A58 2.10824 0.00000 0.00000 0.00000 0.00001 2.10825 A59 2.10696 0.00000 -0.00001 0.00001 -0.00000 2.10696 A60 2.06795 -0.00000 0.00000 -0.00001 -0.00001 2.06794 A61 2.09160 0.00000 0.00000 0.00000 0.00000 2.09160 A62 2.09896 -0.00000 0.00001 -0.00001 0.00000 2.09896 A63 2.09263 0.00000 -0.00001 0.00000 -0.00000 2.09262 A64 2.09143 -0.00000 -0.00000 -0.00001 -0.00001 2.09142 A65 2.09458 0.00000 0.00001 0.00000 0.00001 2.09458 A66 2.09718 0.00000 -0.00000 0.00001 0.00001 2.09718 A67 2.09274 0.00000 0.00001 0.00000 0.00001 2.09275 A68 2.09188 0.00000 -0.00001 0.00000 -0.00000 2.09187 A69 2.09856 -0.00000 0.00000 -0.00001 -0.00000 2.09856 A70 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A71 2.08106 -0.00000 -0.00000 -0.00000 -0.00000 2.08106 A72 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A73 3.14056 -0.00000 -0.00001 0.00001 -0.00001 3.14055 A74 3.14144 0.00000 -0.00008 0.00010 0.00003 3.14147 D1 -0.00628 0.00000 0.00002 0.00001 0.00002 -0.00626 D2 3.08938 -0.00000 0.00001 -0.00006 -0.00005 3.08933 D3 -0.00103 -0.00000 -0.00001 0.00001 -0.00000 -0.00103 D4 3.13023 0.00000 0.00002 0.00002 0.00004 3.13027 D5 -2.81256 0.00000 -0.00028 0.00007 -0.00022 -2.81277 D6 -0.70173 0.00000 -0.00035 0.00008 -0.00027 -0.70200 D7 1.37568 -0.00000 -0.00033 0.00004 -0.00030 1.37539 D8 0.00311 -0.00001 0.00006 -0.00019 -0.00012 0.00299 D9 3.13752 0.00000 -0.00001 0.00001 -0.00000 3.13751 D10 -0.00335 0.00000 -0.00004 0.00013 0.00008 -0.00327 D11 3.13860 0.00000 -0.00003 0.00006 0.00003 3.13863 D12 -0.00065 -0.00000 0.00003 -0.00008 -0.00005 -0.00070 D13 -3.12914 -0.00000 0.00004 -0.00009 -0.00005 -3.12919 D14 -0.00155 0.00000 -0.00006 0.00017 0.00011 -0.00144 D15 -3.13609 -0.00000 0.00001 -0.00002 -0.00001 -3.13610 D16 0.00267 -0.00000 0.00001 -0.00003 -0.00002 0.00265 D17 -3.13926 0.00000 -0.00000 0.00003 0.00003 -3.13923 D18 3.12971 -0.00000 -0.00000 -0.00002 -0.00003 3.12969 D19 -0.01222 0.00000 -0.00002 0.00004 0.00003 -0.01219 D20 1.76546 0.00000 -0.00000 0.00002 0.00002 1.76547 D21 -0.36366 0.00000 0.00002 0.00001 0.00003 -0.36363 D22 -2.43167 0.00000 -0.00001 0.00003 0.00002 -2.43166 D23 -1.36010 0.00000 0.00001 0.00001 0.00002 -1.36008 D24 2.79397 0.00000 0.00003 -0.00000 0.00003 2.79400 D25 0.72595 0.00000 0.00001 0.00001 0.00002 0.72598 D26 0.01222 -0.00000 -0.00002 -0.00001 -0.00004 0.01218 D27 -3.08546 0.00000 -0.00002 0.00005 0.00003 -3.08543 D28 -0.01331 0.00000 0.00002 0.00002 0.00004 -0.01328 D29 3.14101 0.00000 -0.00001 0.00002 0.00001 3.14101 D30 1.13409 -0.00000 -0.00003 0.00001 -0.00002 1.13407 D31 -0.98059 -0.00000 0.00000 0.00005 0.00005 -0.98054 D32 -3.04452 0.00000 0.00005 0.00003 0.00008 -3.04444 D33 -3.04690 -0.00000 -0.00005 0.00002 -0.00002 -3.04693 D34 1.12160 0.00000 -0.00001 0.00006 0.00005 1.12165 D35 -0.94233 0.00000 0.00003 0.00004 0.00008 -0.94225 D36 -0.96545 -0.00000 -0.00002 -0.00000 -0.00002 -0.96548 D37 -3.08013 -0.00000 0.00002 0.00003 0.00005 -3.08008 D38 1.13912 0.00000 0.00006 0.00002 0.00008 1.13920 D39 -0.03779 0.00000 0.00008 0.00002 0.00010 -0.03769 D40 -3.13289 0.00000 0.00010 -0.00003 0.00007 -3.13281 D41 2.00393 -0.00000 0.00007 -0.00000 0.00006 2.00399 D42 -1.09116 -0.00000 0.00009 -0.00005 0.00004 -1.09112 D43 -2.16912 0.00000 0.00003 0.00004 0.00007 -2.16905 D44 1.01897 -0.00000 0.00005 -0.00001 0.00005 1.01902 D45 0.09003 0.00000 -0.00014 0.00014 -0.00000 0.09003 D46 -3.04116 0.00000 -0.00009 0.00012 0.00004 -3.04112 D47 -1.94217 0.00000 -0.00021 0.00013 -0.00008 -1.94225 D48 1.20983 0.00000 -0.00016 0.00012 -0.00004 1.20979 D49 2.22334 -0.00000 -0.00013 0.00009 -0.00005 2.22329 D50 -0.90785 -0.00000 -0.00008 0.00008 -0.00001 -0.90786 D51 -3.11584 0.00000 0.00003 -0.00001 0.00002 -3.11583 D52 -0.03595 -0.00000 -0.00001 -0.00004 -0.00005 -0.03600 D53 -0.01873 0.00000 0.00001 0.00003 0.00004 -0.01869 D54 3.06116 -0.00000 -0.00004 0.00001 -0.00003 3.06114 D55 0.06694 -0.00000 -0.00006 -0.00003 -0.00009 0.06685 D56 -3.12374 -0.00000 -0.00003 -0.00002 -0.00005 -3.12379 D57 -3.02926 -0.00000 -0.00003 -0.00008 -0.00011 -3.02937 D58 0.06324 -0.00000 -0.00000 -0.00006 -0.00007 0.06318 D59 -3.14055 -0.00000 0.00002 -0.00003 -0.00000 -3.14056 D60 -0.05374 0.00000 0.00000 0.00002 0.00002 -0.05372 D61 0.05991 0.00000 0.00006 -0.00000 0.00006 0.05997 D62 -3.13646 0.00000 0.00004 0.00004 0.00009 -3.13637 D63 -3.11542 -0.00000 -0.00004 0.00000 -0.00003 -3.11545 D64 0.08826 -0.00000 -0.00004 0.00002 -0.00002 0.08824 D65 0.08174 -0.00000 -0.00002 -0.00004 -0.00006 0.08168 D66 -2.99776 -0.00000 -0.00002 -0.00003 -0.00005 -2.99781 D67 -0.03684 0.00000 0.00002 0.00001 0.00003 -0.03681 D68 3.04002 0.00000 0.00003 -0.00001 0.00002 3.04004 D69 3.05634 0.00000 0.00002 0.00006 0.00007 3.05642 D70 -0.03522 0.00000 -0.00001 0.00004 0.00003 -0.03519 D71 0.06363 0.00000 0.00012 0.00007 0.00020 0.06383 D72 -3.12811 0.00000 0.00012 0.00000 0.00012 -3.12799 D73 -3.08819 0.00000 0.00007 0.00009 0.00016 -3.08803 D74 0.00325 0.00000 0.00007 0.00001 0.00008 0.00333 D75 0.00830 -0.00000 -0.00000 -0.00002 -0.00002 0.00828 D76 3.13645 -0.00000 0.00003 -0.00001 0.00001 3.13646 D77 -3.12196 -0.00000 -0.00003 -0.00003 -0.00006 -3.12202 D78 0.00619 -0.00000 -0.00000 -0.00003 -0.00003 0.00615 D79 -3.02249 -0.00000 -0.00036 -0.00011 -0.00047 -3.02296 D80 0.11788 -0.00000 -0.00035 -0.00010 -0.00046 0.11742 D81 0.13331 -0.00000 -0.00039 -0.00011 -0.00050 0.13280 D82 -3.00950 -0.00000 -0.00039 -0.00011 -0.00049 -3.01000 D83 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D84 0.01094 -0.00000 -0.00002 0.00000 -0.00002 0.01092 D85 0.00297 0.00000 -0.00000 0.00000 -0.00000 0.00297 D86 -3.12944 -0.00000 -0.00002 -0.00000 -0.00003 -3.12947 D87 3.13893 -0.00000 -0.00000 -0.00001 -0.00001 3.13892 D88 -0.00059 -0.00000 -0.00000 -0.00001 -0.00001 -0.00060 D89 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D90 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D91 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D92 -3.13908 -0.00000 -0.00000 -0.00001 -0.00001 -3.13909 D93 3.13229 0.00000 0.00002 0.00000 0.00003 3.13231 D94 -0.00646 0.00000 0.00002 -0.00000 0.00001 -0.00645 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D97 3.13726 0.00000 0.00001 0.00001 0.00001 3.13727 D98 -0.00333 -0.00000 0.00001 -0.00001 0.00000 -0.00333 D99 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D101 3.14122 0.00000 -0.00000 0.00001 0.00001 3.14123 D102 -0.00064 0.00000 -0.00000 0.00001 0.00001 -0.00063 D103 0.00208 -0.00000 -0.00000 -0.00000 -0.00001 0.00207 D104 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D105 -3.13924 -0.00000 -0.00000 -0.00000 -0.00001 -3.13925 D106 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-9.209150D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104908 5.330210 7.713438 2 9 0 -0.400988 7.451007 1.449510 3 9 0 2.947342 10.185601 4.790034 4 8 0 2.696006 5.918780 5.020092 5 1 0 1.757762 5.729029 4.897690 6 7 0 5.287549 6.050894 1.646866 7 7 0 4.957161 8.117055 2.506318 8 7 0 4.779400 7.166851 3.465812 9 7 0 1.876112 7.714695 8.751185 10 7 0 -0.042819 9.160581 15.981183 11 6 0 5.257662 7.398647 1.440152 12 6 0 4.980389 5.943321 2.926564 13 6 0 4.413665 7.529567 4.820430 14 6 0 2.897240 7.322221 5.118866 15 6 0 1.995050 8.116137 4.100938 16 6 0 1.162748 7.425388 3.210860 17 6 0 0.401033 8.144594 2.303408 18 6 0 0.383565 9.539186 2.283295 19 6 0 1.235556 10.200895 3.143753 20 6 0 2.029214 9.509177 4.008850 21 6 0 2.551261 7.830890 6.468008 22 6 0 2.177983 7.112750 7.589008 23 6 0 1.676596 5.495643 9.346926 24 6 0 1.605946 6.842425 9.734043 25 6 0 1.253805 7.323691 11.083660 26 6 0 1.104613 6.438635 12.162193 27 6 0 0.771195 6.907184 13.424340 28 6 0 0.580134 8.281072 13.630642 29 6 0 0.728998 9.174902 12.559618 30 6 0 1.063489 8.697023 11.301805 31 6 0 0.235673 8.768094 14.930337 32 1 0 5.467696 7.858145 0.486449 33 1 0 4.893015 5.031259 3.494759 34 1 0 1.128592 6.345692 3.161864 35 1 0 -0.330420 10.051138 1.644058 36 1 0 2.581893 8.904651 6.607059 37 1 0 1.486599 4.620857 9.949436 38 1 0 1.255545 5.374797 12.029592 39 1 0 0.660549 6.216920 14.250838 40 1 0 0.581923 10.235686 12.718486 41 1 0 1.178784 9.384342 10.474507 42 1 0 4.687411 8.570466 4.966358 43 1 0 4.975164 6.905903 5.517770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072063 0.000000 3 F 5.729817 5.463370 0.000000 4 O 2.819561 4.968716 4.280404 0.000000 5 H 2.864961 4.417619 4.613863 0.965033 0.000000 6 N 6.888532 5.861631 5.696655 4.255843 4.809453 7 N 6.558654 5.501838 3.678805 4.032901 4.653760 8 N 5.344949 5.566205 3.771320 2.883401 3.639767 9 N 2.610562 7.653050 4.789951 4.221208 4.336623 10 N 9.361628 14.636271 11.628996 11.753976 11.741442 11 C 7.319316 5.658900 4.932180 4.644142 5.195333 12 C 5.617691 5.780486 5.059915 3.098688 3.783725 13 C 4.305464 5.877939 3.034064 2.363230 3.209631 14 C 3.365664 4.935491 2.882635 1.421231 1.971190 15 C 4.563289 3.635033 2.379999 2.482853 2.527727 16 C 5.054764 2.355479 3.646552 2.809637 2.465172 17 C 6.331854 1.361411 4.102769 4.195416 3.795520 18 C 7.082722 2.381431 3.643425 5.093601 4.820869 19 C 6.735084 3.620859 2.375012 4.897965 4.831830 20 C 5.585111 4.085605 1.382301 3.789218 3.892717 21 C 2.829086 5.834844 2.918414 2.402827 2.741051 22 C 1.788370 6.667753 4.227125 2.879798 3.055235 23 C 1.696792 8.396962 6.661514 4.465393 4.456092 24 C 2.572665 8.545855 6.117140 4.925717 4.965180 25 C 4.007086 9.776062 7.118169 6.389098 6.408053 26 C 4.692614 10.865234 8.472552 7.335693 7.328244 27 C 6.072894 12.044347 9.488671 8.678319 8.664013 28 C 6.785707 12.248737 9.348115 9.175996 9.174104 29 C 6.337212 11.299698 8.143034 8.444875 8.463897 30 C 5.029549 10.038175 6.940312 7.060005 7.092510 31 C 8.209551 13.559968 10.591894 10.601169 10.592765 32 H 8.362306 5.961099 5.503643 5.656618 6.144575 33 H 5.065586 6.169659 5.659560 2.818011 3.504983 34 H 4.764580 2.548233 4.550131 2.468208 1.946592 35 H 8.065690 2.608354 4.545214 6.134594 5.798902 36 H 3.772030 6.132778 2.252991 3.383328 3.699420 37 H 2.425939 9.155407 7.727845 5.238865 5.178969 38 H 4.399159 10.908386 8.855350 7.176625 7.158333 39 H 6.753520 12.904410 10.511264 9.457200 9.429914 40 H 7.171728 11.649479 8.273940 9.075808 9.102605 41 H 4.991712 9.363975 6.006917 6.637976 6.693087 42 H 4.971421 6.285953 2.380670 3.316628 4.081828 43 H 3.942352 6.763941 3.924039 2.533113 3.481553 6 7 8 9 10 6 N 0.000000 7 N 2.262043 0.000000 8 N 2.193658 1.362026 0.000000 9 N 8.054656 6.975178 6.055113 0.000000 10 N 15.606268 14.410438 13.559620 7.618776 0.000000 11 C 1.363841 1.320273 2.094220 8.061387 15.576941 12 C 1.320434 2.214107 1.352113 6.833777 14.352925 13 C 3.608553 2.448600 1.449247 4.682337 12.127772 14 C 4.402798 3.420591 2.509832 3.793478 11.402343 15 C 4.596547 3.364062 3.009508 4.669058 12.098926 16 C 4.620529 3.920759 3.634833 5.593549 12.943934 17 C 5.356554 4.560727 4.634357 6.628311 13.722637 18 C 6.051634 4.794786 5.133195 6.884044 13.709752 19 C 5.990144 4.312662 4.676321 6.167235 12.942801 20 C 5.306170 3.573301 3.653068 5.072805 12.155312 21 C 5.822290 4.643838 3.797201 2.383742 9.949765 22 C 6.790138 5.879302 4.875556 1.343176 8.919315 23 C 8.522805 8.026694 6.856226 2.306275 7.771842 24 C 8.920939 8.068168 7.033263 1.341587 6.864330 25 C 10.341381 9.376303 8.395596 2.445524 5.388983 26 C 11.323400 10.530676 9.468971 3.722703 4.828072 27 C 12.642767 11.755394 10.738036 4.869424 3.503978 28 C 13.066917 11.955577 11.054370 5.080299 2.585856 29 C 12.232251 10.957429 10.155558 4.237008 3.507565 30 C 10.865658 9.636266 8.806374 2.851489 4.830671 31 C 14.469112 13.306860 12.435625 6.479399 1.155803 32 H 2.155268 2.099418 3.135003 9.012543 16.496937 33 H 2.147095 3.240874 2.138808 6.628163 14.047226 34 H 4.436107 4.269122 3.754343 5.802885 13.176902 35 H 6.896633 5.695848 6.143954 7.799936 14.367636 36 H 6.329930 4.803986 4.209088 2.551744 9.738009 37 H 9.242559 8.925705 7.704675 3.340563 7.702609 38 H 11.158636 10.578974 9.432251 4.075313 5.624320 39 H 13.427464 12.649313 11.583786 5.828130 3.486253 40 H 12.737196 11.310158 10.613602 4.875428 3.491610 41 H 10.291796 8.909218 8.185567 2.498765 5.644986 42 H 4.210396 2.515977 2.056754 4.791729 12.002070 43 H 3.976496 3.245929 2.077727 4.551180 11.821453 11 12 13 14 15 11 C 0.000000 12 C 2.098637 0.000000 13 C 3.486510 2.534577 0.000000 14 C 4.371541 3.323712 1.559360 0.000000 15 C 4.270739 3.874601 2.590644 1.574938 0.000000 16 C 4.461439 4.105085 3.629054 2.580619 1.400749 17 C 4.988837 5.119026 4.776493 3.851513 2.402668 18 C 5.389769 5.871527 5.168881 4.390212 2.815276 19 C 5.189623 5.674317 4.477456 3.866397 2.416454 20 C 4.634158 4.753536 3.203612 2.601612 1.396498 21 C 5.726323 4.690992 2.504767 1.482777 2.448215 22 C 6.882919 5.564119 3.582880 2.581241 3.634127 23 C 8.886086 7.234398 5.667236 4.764750 5.872716 24 C 9.079264 7.650949 5.700793 4.816378 5.788404 25 C 10.441921 9.073646 7.018201 6.187054 7.066528 26 C 11.538267 10.028151 8.126589 7.321386 8.281952 27 C 12.805884 11.351195 9.363878 8.583310 9.480781 28 C 13.086862 11.806972 9.637455 8.873482 9.635582 29 C 12.136985 11.014226 8.728054 7.968594 8.618187 30 C 10.794863 9.647261 7.388833 6.594047 7.284073 31 C 14.459628 13.212957 11.009077 10.268371 10.990739 32 H 1.079261 3.139775 4.472398 5.324825 5.019000 33 H 3.155772 1.078116 2.868576 3.445192 4.275760 34 H 4.595892 3.879897 3.865761 2.812754 2.183366 35 H 6.189019 6.835472 6.241315 5.471661 3.897217 36 H 6.010384 5.297952 2.904873 2.195050 2.691985 37 H 9.713133 7.954634 6.582934 5.711539 6.832309 38 H 11.499963 9.852045 8.160194 7.365172 8.421720 39 H 13.661756 12.123326 10.234330 9.466645 10.411935 40 H 12.534438 11.560823 9.186110 8.461867 8.986187 41 H 10.109391 9.124925 6.772978 5.990686 6.549581 42 H 3.759318 3.338935 1.086140 2.187713 2.864293 43 H 4.116985 2.764225 1.091110 2.156436 3.514706 16 17 18 19 20 16 C 0.000000 17 C 1.385979 0.000000 18 C 2.436318 1.394846 0.000000 19 C 2.777273 2.372970 1.379905 0.000000 20 C 2.393685 2.724260 2.384659 1.362629 0.000000 21 C 3.563904 4.697423 5.012884 4.289367 3.022687 22 C 4.505177 5.670963 6.103943 5.494096 4.310745 23 C 6.452849 7.632506 8.241180 7.798286 6.687888 24 C 6.564159 7.639490 8.017505 7.405972 6.329973 25 C 7.873983 8.859680 9.116587 8.445161 7.445169 26 C 9.005744 10.030004 10.379112 9.772615 8.761286 27 C 10.234110 11.195683 11.454282 10.805305 9.849082 28 C 10.471078 11.329472 11.418571 10.681298 9.807495 29 C 9.520936 10.313047 10.288578 9.485134 8.655515 30 C 8.190867 9.039645 9.083230 8.297291 7.401312 31 C 11.832517 12.643395 12.671390 11.915378 11.092559 32 H 5.112952 5.390220 5.648269 5.519126 5.191953 33 H 4.441547 5.593753 6.490315 6.342345 5.340168 34 H 1.081347 2.121871 3.394901 3.856729 3.396490 35 H 3.402791 2.145851 1.086506 2.173430 3.384352 36 H 3.966908 4.884184 4.891852 3.935398 2.724261 37 H 7.306072 8.488635 9.174768 8.804383 7.712371 38 H 9.054478 10.148923 10.634510 10.111862 9.056709 39 H 11.117270 12.104725 12.423214 11.813975 10.844838 40 H 9.931268 10.624465 10.460291 9.597081 8.858907 41 H 7.523186 8.301129 8.231179 7.376309 6.522541 42 H 4.100759 5.064159 5.163365 4.230305 2.977249 43 H 4.486225 5.726182 6.203128 5.520651 4.210997 21 22 23 24 25 21 C 0.000000 22 C 1.382643 0.000000 23 C 3.808752 2.440635 0.000000 24 C 3.540857 2.236399 1.403094 0.000000 25 C 4.821295 3.620938 2.556707 1.475494 0.000000 26 C 6.037790 4.745586 3.023595 2.512030 1.403145 27 C 7.239642 6.006031 4.408798 3.784084 2.425937 28 C 7.442535 6.357628 5.225998 4.278489 2.803128 29 C 6.498825 5.573060 4.975568 3.767408 2.425049 30 C 5.131203 4.187707 3.800827 2.488307 1.403513 31 C 8.823339 7.772249 6.630209 5.708530 4.233181 32 H 6.654727 7.862835 9.922798 10.072875 11.416804 33 H 4.707649 5.335436 6.693943 7.281059 8.722987 34 H 3.893635 4.614022 6.267207 6.608189 7.982920 35 H 6.041861 7.090038 9.171414 8.915897 9.952629 36 H 1.083160 2.082853 4.466292 3.870824 4.929828 37 H 4.853675 3.501309 1.079059 2.235175 2.940402 38 H 6.216309 4.856971 2.718195 2.747045 2.166328 39 H 8.170198 6.890943 5.059737 4.656873 3.407038 40 H 6.980674 6.213831 5.918930 4.633545 3.406435 41 H 4.510980 3.805869 4.079366 2.681808 2.150111 42 H 2.713865 3.911580 6.140759 5.934002 7.124990 43 H 2.762944 3.486694 5.247078 5.397464 6.708367 26 27 28 29 30 26 C 0.000000 27 C 1.386982 0.000000 28 C 2.413709 1.402367 0.000000 29 C 2.790375 2.427359 1.402920 0.000000 30 C 2.417081 2.791794 2.414566 1.386487 0.000000 31 C 3.720760 2.453120 1.430053 2.455437 3.722442 32 H 12.544900 13.796756 14.029859 13.036508 11.707805 33 H 9.563321 10.913527 11.484700 10.801875 9.436793 34 H 9.000841 10.284037 10.660291 9.822520 8.472995 35 H 11.213415 12.242265 12.150738 11.001800 9.851329 36 H 6.254847 7.331017 7.329843 6.240130 4.938553 37 H 2.889035 4.220669 5.269737 5.303427 4.315444 38 H 1.082642 2.127939 3.386144 3.872851 3.406427 39 H 2.146808 1.082500 2.156811 3.408015 3.874282 40 H 3.873017 3.407782 2.156976 1.082650 2.146246 41 H 3.395729 3.873493 3.396582 2.143330 1.081722 42 H 8.316321 9.467878 9.592877 8.584403 7.299775 43 H 7.703757 8.954731 9.328776 8.530294 7.208632 31 32 33 34 35 31 C 0.000000 32 H 15.389216 0.000000 33 H 12.900667 4.167910 0.000000 34 H 12.048332 5.317254 4.001179 0.000000 35 H 13.360085 6.306143 7.477203 4.261782 0.000000 36 H 8.648720 6.847255 5.480042 4.530974 5.867485 37 H 6.601043 10.764632 7.309922 7.012444 10.088054 38 H 4.579184 12.536084 9.283996 8.921623 11.499686 39 H 2.674085 14.671765 11.619501 11.099594 13.214165 40 H 2.676938 13.384552 11.434541 10.332470 11.113478 41 H 4.596046 10.976582 9.025615 7.919007 8.983270 42 H 10.915031 4.602807 3.838471 4.568480 6.197475 43 H 10.701726 5.144273 2.759278 4.545355 7.283363 36 37 38 39 40 36 H 0.000000 37 H 5.542747 0.000000 38 H 6.604766 2.224604 0.000000 39 H 8.327233 4.661741 2.448902 0.000000 40 H 6.566664 6.325534 4.955459 4.301716 0.000000 41 H 4.141977 4.802212 4.301236 4.955986 2.473150 42 H 2.690127 7.118685 8.478165 10.390205 8.928801 43 H 3.302921 6.085326 7.653998 9.765095 9.068535 41 42 43 41 H 0.000000 42 H 6.581228 0.000000 43 H 6.717470 1.776971 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): 0.3074048 0.0579702 0.0548143 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 2788.1306211557 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000488 -0.000253 0.000143 Rot= 1.000000 0.000004 -0.000001 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 952 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2861 1278. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550775 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000000339 -0.000010495 -0.000003087 2 9 0.000002481 0.000002797 0.000004386 3 9 0.000011235 0.000008031 0.000008723 4 8 0.000001663 -0.000011095 -0.000001804 5 1 0.000001986 0.000003021 0.000001943 6 7 0.000004800 -0.000004184 0.000006696 7 7 0.000004279 0.000010992 0.000001984 8 7 -0.000004495 0.000000291 0.000004223 9 7 -0.000002914 -0.000003587 -0.000004180 10 7 0.000000300 -0.000000062 0.000003296 11 6 -0.000009613 -0.000005030 0.000005155 12 6 -0.000000366 -0.000004795 -0.000016503 13 6 -0.000004152 -0.000000129 -0.000008933 14 6 0.000006397 0.000001185 -0.000012176 15 6 0.000001122 -0.000001338 0.000004445 16 6 -0.000001872 0.000002398 -0.000001222 17 6 -0.000004868 -0.000009161 -0.000004654 18 6 -0.000003499 0.000012590 -0.000001088 19 6 0.000009131 -0.000008228 0.000006252 20 6 -0.000023340 0.000001363 -0.000014552 21 6 -0.000003313 0.000009233 0.000010312 22 6 0.000000101 0.000008705 0.000002144 23 6 -0.000000204 0.000001830 0.000006974 24 6 0.000002937 -0.000000678 -0.000005878 25 6 0.000001008 -0.000005664 0.000001546 26 6 -0.000000670 -0.000002859 -0.000000070 27 6 0.000001420 -0.000005821 0.000001066 28 6 -0.000000927 0.000002850 0.000005726 29 6 0.000001378 0.000001507 -0.000003592 30 6 0.000001012 0.000006385 0.000004300 31 6 0.000003736 -0.000004888 -0.000007074 32 1 -0.000001667 0.000000842 0.000003099 33 1 -0.000000458 0.000002438 -0.000001366 34 1 0.000000914 0.000002839 0.000000569 35 1 0.000001174 -0.000000622 0.000002291 36 1 -0.000000292 -0.000001642 -0.000000752 37 1 0.000002275 0.000001480 -0.000001282 38 1 -0.000000729 0.000001754 0.000001296 39 1 0.000001352 -0.000000257 -0.000002562 40 1 0.000001638 -0.000002516 -0.000000558 41 1 0.000000108 -0.000001640 0.000002339 42 1 0.000000974 0.000000618 0.000002310 43 1 0.000000296 0.000001542 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023340 RMS 0.000005319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016170 RMS 0.000002860 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= -6.48D-09 DEPred=-9.21D-09 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.21D-03 DXMaxT set to 1.04D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00164 0.00336 0.00408 0.00855 0.01078 Eigenvalues --- 0.01189 0.01459 0.01519 0.01617 0.01747 Eigenvalues --- 0.01758 0.01781 0.01964 0.02048 0.02051 Eigenvalues --- 0.02106 0.02114 0.02121 0.02129 0.02155 Eigenvalues --- 0.02157 0.02183 0.02187 0.02192 0.02221 Eigenvalues --- 0.02272 0.02299 0.02332 0.02335 0.02452 Eigenvalues --- 0.02480 0.02493 0.03243 0.03511 0.04408 Eigenvalues --- 0.04700 0.04986 0.05459 0.06494 0.07721 Eigenvalues --- 0.08061 0.08472 0.09525 0.12977 0.13210 Eigenvalues --- 0.15851 0.15891 0.15949 0.15998 0.16001 Eigenvalues --- 0.16003 0.16009 0.16011 0.16129 0.16160 Eigenvalues --- 0.16355 0.17531 0.20314 0.21817 0.22101 Eigenvalues --- 0.22160 0.22996 0.23396 0.23617 0.23791 Eigenvalues --- 0.23892 0.24160 0.24572 0.24869 0.25014 Eigenvalues --- 0.25049 0.25069 0.25539 0.25784 0.26474 Eigenvalues --- 0.26816 0.27191 0.28164 0.31923 0.33605 Eigenvalues --- 0.34379 0.34596 0.35161 0.35174 0.35311 Eigenvalues --- 0.35459 0.35531 0.35546 0.35704 0.35711 Eigenvalues --- 0.35845 0.36062 0.36122 0.36309 0.37359 Eigenvalues --- 0.39059 0.40733 0.41430 0.41589 0.42136 Eigenvalues --- 0.42524 0.43534 0.44089 0.44492 0.45310 Eigenvalues --- 0.45470 0.45929 0.46445 0.46900 0.47612 Eigenvalues --- 0.48663 0.49419 0.49826 0.51153 0.52148 Eigenvalues --- 0.52851 0.53238 0.54293 0.54435 0.55934 Eigenvalues --- 0.59948 0.66280 1.31028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.73823201D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12076 -1.12076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036438 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37953 0.00001 -0.00003 0.00003 0.00000 3.37953 R2 3.20647 0.00000 0.00003 -0.00000 0.00003 3.20650 R3 2.57269 -0.00001 0.00002 -0.00001 0.00000 2.57270 R4 2.61217 0.00002 -0.00004 0.00004 -0.00000 2.61217 R5 1.82365 -0.00000 0.00001 -0.00001 0.00000 1.82365 R6 2.68574 0.00001 -0.00007 0.00003 -0.00004 2.68570 R7 2.57729 0.00000 -0.00002 0.00000 -0.00001 2.57728 R8 2.49526 -0.00001 0.00000 -0.00001 -0.00001 2.49525 R9 2.57386 -0.00000 -0.00001 0.00000 -0.00001 2.57385 R10 2.49495 -0.00000 0.00001 -0.00000 0.00001 2.49496 R11 2.55512 0.00001 0.00000 0.00001 0.00001 2.55513 R12 2.73868 -0.00001 -0.00001 -0.00001 -0.00002 2.73866 R13 2.53823 -0.00000 0.00001 -0.00001 0.00000 2.53823 R14 2.53523 -0.00000 -0.00000 -0.00000 -0.00000 2.53523 R15 2.18415 0.00000 -0.00000 0.00000 -0.00000 2.18415 R16 2.03951 -0.00000 0.00000 -0.00001 -0.00000 2.03950 R17 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R18 2.94676 -0.00001 0.00000 -0.00002 -0.00002 2.94674 R19 2.05251 0.00000 -0.00000 0.00001 0.00000 2.05251 R20 2.06190 -0.00000 0.00000 -0.00000 0.00000 2.06190 R21 2.97620 0.00000 0.00009 -0.00002 0.00007 2.97627 R22 2.80204 0.00001 -0.00002 0.00002 0.00001 2.80205 R23 2.64703 -0.00000 0.00000 0.00000 0.00001 2.64704 R24 2.63900 0.00000 -0.00003 0.00001 -0.00002 2.63898 R25 2.61912 0.00000 -0.00001 0.00000 -0.00000 2.61912 R26 2.04345 -0.00000 -0.00000 -0.00000 -0.00001 2.04344 R27 2.63588 0.00001 -0.00001 0.00001 0.00001 2.63588 R28 2.60764 -0.00000 -0.00001 0.00000 -0.00001 2.60763 R29 2.05320 -0.00000 0.00000 -0.00001 -0.00000 2.05320 R30 2.57500 -0.00001 0.00003 -0.00002 0.00000 2.57500 R31 2.61282 -0.00000 0.00001 -0.00001 0.00001 2.61283 R32 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04687 R33 2.65146 -0.00000 -0.00001 -0.00000 -0.00001 2.65145 R34 2.03913 -0.00000 -0.00000 -0.00000 -0.00000 2.03912 R35 2.78828 0.00000 0.00001 0.00000 0.00001 2.78829 R36 2.65156 0.00000 0.00000 -0.00000 0.00000 2.65156 R37 2.65226 0.00000 0.00000 0.00001 0.00001 2.65226 R38 2.62102 -0.00000 -0.00001 -0.00000 -0.00001 2.62101 R39 2.04590 -0.00000 0.00000 -0.00001 -0.00000 2.04590 R40 2.65009 0.00000 0.00000 0.00000 0.00001 2.65010 R41 2.04563 -0.00000 0.00001 -0.00001 -0.00000 2.04563 R42 2.65113 0.00000 -0.00001 0.00000 -0.00000 2.65113 R43 2.70241 -0.00001 -0.00000 -0.00001 -0.00001 2.70240 R44 2.62008 -0.00000 0.00000 -0.00001 -0.00001 2.62007 R45 2.04591 -0.00000 0.00001 -0.00000 0.00000 2.04591 R46 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 A1 1.55091 -0.00000 0.00001 -0.00001 -0.00000 1.55091 A2 1.91840 -0.00000 0.00002 -0.00002 -0.00000 1.91840 A3 1.79497 -0.00000 0.00001 -0.00001 0.00000 1.79497 A4 1.79155 -0.00001 -0.00000 -0.00001 -0.00002 1.79154 A5 1.90810 0.00000 0.00001 -0.00000 0.00001 1.90811 A6 2.11390 -0.00001 -0.00001 -0.00001 -0.00002 2.11388 A7 2.26110 0.00000 -0.00000 0.00001 0.00001 2.26111 A8 1.96900 0.00000 -0.00000 0.00000 -0.00000 1.96900 A9 2.00458 0.00001 -0.00001 0.00002 0.00001 2.00459 A10 2.15364 -0.00000 0.00001 -0.00001 0.00001 2.15365 A11 2.12494 -0.00001 -0.00001 -0.00001 -0.00002 2.12492 A12 1.92556 0.00000 -0.00002 0.00001 -0.00001 1.92556 A13 2.21247 -0.00000 -0.00002 0.00001 -0.00001 2.21246 A14 2.14515 -0.00000 0.00003 -0.00002 0.00002 2.14517 A15 1.97254 -0.00000 0.00001 -0.00000 0.00001 1.97254 A16 1.87741 0.00000 -0.00000 0.00002 0.00002 1.87743 A17 1.90123 0.00000 0.00000 -0.00000 -0.00000 1.90123 A18 1.92497 0.00000 -0.00001 0.00001 0.00000 1.92497 A19 1.87772 0.00000 -0.00000 -0.00001 -0.00001 1.87770 A20 1.90944 -0.00000 0.00001 -0.00002 -0.00001 1.90943 A21 1.82936 -0.00000 0.00001 -0.00001 -0.00000 1.82936 A22 1.95169 0.00000 -0.00006 0.00006 0.00000 1.95170 A23 1.94868 0.00000 0.00007 -0.00003 0.00004 1.94873 A24 1.94587 0.00000 -0.00003 0.00001 -0.00002 1.94585 A25 1.93417 0.00000 0.00004 -0.00001 0.00003 1.93420 A26 1.85614 -0.00000 -0.00003 -0.00003 -0.00006 1.85608 A27 2.09727 0.00000 -0.00007 0.00004 -0.00003 2.09724 A28 2.13111 -0.00000 0.00001 -0.00002 -0.00001 2.13110 A29 2.05391 -0.00000 0.00006 -0.00003 0.00003 2.05394 A30 2.07911 0.00000 -0.00004 0.00002 -0.00002 2.07909 A31 2.14116 -0.00000 -0.00000 -0.00000 -0.00000 2.14115 A32 2.06133 0.00000 0.00004 -0.00002 0.00002 2.06135 A33 2.06016 -0.00000 0.00001 -0.00000 0.00001 2.06016 A34 2.08627 0.00000 -0.00002 0.00001 -0.00001 2.08626 A35 2.13547 -0.00000 0.00001 -0.00001 0.00001 2.13548 A36 2.05186 -0.00000 0.00000 -0.00001 -0.00001 2.05185 A37 2.08039 0.00000 0.00002 -0.00000 0.00002 2.08040 A38 2.14916 0.00000 -0.00002 0.00001 -0.00001 2.14915 A39 2.10839 0.00000 0.00002 0.00000 0.00002 2.10841 A40 2.05682 -0.00000 0.00004 -0.00002 0.00001 2.05684 A41 2.09121 -0.00000 0.00001 -0.00000 0.00001 2.09122 A42 2.13411 0.00000 -0.00005 0.00002 -0.00002 2.13409 A43 2.24274 -0.00000 0.00000 -0.00001 -0.00001 2.24273 A44 2.03788 -0.00000 0.00000 -0.00000 0.00000 2.03788 A45 2.00253 0.00000 -0.00000 0.00001 0.00001 2.00253 A46 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A47 2.19586 0.00000 0.00001 -0.00000 0.00001 2.19586 A48 2.12871 -0.00000 -0.00001 0.00000 -0.00001 2.12870 A49 1.95186 0.00000 -0.00002 0.00001 -0.00001 1.95185 A50 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A51 2.23348 -0.00000 0.00001 -0.00000 0.00001 2.23349 A52 1.99524 0.00000 0.00001 0.00000 0.00001 1.99525 A53 2.10145 0.00000 -0.00001 0.00001 -0.00000 2.10145 A54 2.18641 -0.00000 -0.00000 -0.00001 -0.00001 2.18641 A55 2.12083 -0.00000 0.00001 -0.00000 0.00001 2.12084 A56 2.08712 0.00000 -0.00000 0.00000 0.00000 2.08712 A57 2.07523 -0.00000 -0.00001 0.00000 -0.00001 2.07522 A58 2.10825 0.00000 0.00001 -0.00000 0.00001 2.10825 A59 2.10696 0.00000 -0.00000 0.00001 0.00001 2.10697 A60 2.06794 -0.00000 -0.00001 -0.00001 -0.00001 2.06793 A61 2.09160 -0.00000 0.00000 0.00000 0.00000 2.09161 A62 2.09896 -0.00000 0.00000 -0.00001 -0.00000 2.09895 A63 2.09262 0.00000 -0.00001 0.00001 -0.00000 2.09262 A64 2.09142 0.00000 -0.00001 0.00000 -0.00001 2.09141 A65 2.09458 -0.00000 0.00001 -0.00000 0.00000 2.09459 A66 2.09718 0.00000 0.00001 0.00000 0.00001 2.09719 A67 2.09275 -0.00000 0.00001 -0.00000 0.00001 2.09276 A68 2.09187 0.00000 -0.00000 0.00001 0.00000 2.09187 A69 2.09856 -0.00000 -0.00001 -0.00000 -0.00001 2.09855 A70 2.10711 0.00000 0.00000 0.00000 0.00000 2.10712 A71 2.08106 0.00000 -0.00001 0.00000 -0.00000 2.08105 A72 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A73 3.14055 0.00000 -0.00001 0.00001 -0.00000 3.14055 A74 3.14147 -0.00000 0.00003 -0.00004 -0.00001 3.14146 D1 -0.00626 -0.00000 0.00002 -0.00006 -0.00003 -0.00629 D2 3.08933 -0.00000 -0.00005 -0.00004 -0.00009 3.08923 D3 -0.00103 0.00000 -0.00000 0.00004 0.00004 -0.00099 D4 3.13027 0.00000 0.00004 0.00004 0.00008 3.13035 D5 -2.81277 -0.00000 -0.00024 0.00004 -0.00020 -2.81297 D6 -0.70200 0.00000 -0.00030 0.00008 -0.00023 -0.70223 D7 1.37539 -0.00000 -0.00033 0.00007 -0.00027 1.37512 D8 0.00299 0.00000 -0.00014 0.00026 0.00012 0.00311 D9 3.13751 0.00000 -0.00000 -0.00000 -0.00000 3.13751 D10 -0.00327 -0.00000 0.00009 -0.00017 -0.00008 -0.00335 D11 3.13863 -0.00000 0.00003 -0.00007 -0.00003 3.13859 D12 -0.00070 0.00000 -0.00006 0.00011 0.00006 -0.00065 D13 -3.12919 0.00000 -0.00005 0.00008 0.00003 -3.12916 D14 -0.00144 -0.00000 0.00012 -0.00024 -0.00011 -0.00156 D15 -3.13610 0.00000 -0.00001 0.00002 0.00001 -3.13609 D16 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00266 D17 -3.13923 -0.00000 0.00004 -0.00006 -0.00003 -3.13926 D18 3.12969 0.00000 -0.00003 0.00008 0.00005 3.12974 D19 -0.01219 -0.00000 0.00003 -0.00002 0.00001 -0.01218 D20 1.76547 0.00000 0.00002 0.00003 0.00005 1.76552 D21 -0.36363 0.00000 0.00003 0.00000 0.00003 -0.36360 D22 -2.43166 0.00000 0.00002 0.00001 0.00003 -2.43162 D23 -1.36008 0.00000 0.00002 -0.00001 0.00001 -1.36007 D24 2.79400 -0.00000 0.00004 -0.00004 -0.00001 2.79399 D25 0.72598 -0.00000 0.00002 -0.00003 -0.00001 0.72597 D26 0.01218 0.00000 -0.00004 0.00005 0.00001 0.01219 D27 -3.08543 0.00000 0.00003 0.00004 0.00007 -3.08537 D28 -0.01328 -0.00000 0.00004 -0.00002 0.00002 -0.01325 D29 3.14101 -0.00000 0.00001 -0.00002 -0.00001 3.14100 D30 1.13407 0.00000 -0.00002 -0.00012 -0.00014 1.13393 D31 -0.98054 -0.00000 0.00006 -0.00019 -0.00013 -0.98067 D32 -3.04444 -0.00000 0.00009 -0.00016 -0.00007 -3.04451 D33 -3.04693 0.00000 -0.00003 -0.00008 -0.00011 -3.04704 D34 1.12165 -0.00000 0.00005 -0.00015 -0.00010 1.12155 D35 -0.94225 0.00000 0.00009 -0.00012 -0.00004 -0.94229 D36 -0.96548 0.00000 -0.00002 -0.00010 -0.00013 -0.96560 D37 -3.08008 -0.00000 0.00006 -0.00017 -0.00012 -3.08020 D38 1.13920 0.00000 0.00009 -0.00014 -0.00006 1.13914 D39 -0.03769 0.00000 0.00011 -0.00004 0.00007 -0.03762 D40 -3.13281 0.00000 0.00008 0.00000 0.00009 -3.13273 D41 2.00399 -0.00000 0.00007 -0.00001 0.00006 2.00406 D42 -1.09112 -0.00000 0.00004 0.00003 0.00007 -1.09105 D43 -2.16905 -0.00000 0.00008 -0.00002 0.00006 -2.16899 D44 1.01902 -0.00000 0.00005 0.00002 0.00007 1.01909 D45 0.09003 -0.00000 -0.00000 -0.00004 -0.00005 0.08998 D46 -3.04112 -0.00000 0.00004 -0.00003 0.00001 -3.04112 D47 -1.94225 0.00000 -0.00009 -0.00001 -0.00009 -1.94234 D48 1.20979 0.00000 -0.00004 0.00000 -0.00004 1.20975 D49 2.22329 0.00000 -0.00005 -0.00000 -0.00005 2.22324 D50 -0.90786 0.00000 -0.00001 0.00001 -0.00000 -0.90786 D51 -3.11583 0.00000 0.00002 0.00001 0.00003 -3.11579 D52 -0.03600 0.00000 -0.00005 0.00002 -0.00004 -0.03604 D53 -0.01869 0.00000 0.00005 -0.00002 0.00002 -0.01867 D54 3.06114 0.00000 -0.00003 -0.00002 -0.00005 3.06109 D55 0.06685 0.00000 -0.00010 0.00006 -0.00004 0.06681 D56 -3.12379 -0.00000 -0.00005 -0.00003 -0.00008 -3.12387 D57 -3.02937 0.00000 -0.00012 0.00010 -0.00003 -3.02940 D58 0.06318 -0.00000 -0.00008 0.00001 -0.00007 0.06311 D59 -3.14056 0.00000 -0.00000 0.00001 0.00001 -3.14055 D60 -0.05372 0.00000 0.00002 0.00001 0.00003 -0.05368 D61 0.05997 0.00000 0.00007 0.00001 0.00007 0.06004 D62 -3.13637 0.00000 0.00010 0.00001 0.00010 -3.13627 D63 -3.11545 0.00000 -0.00004 0.00003 -0.00001 -3.11547 D64 0.08824 -0.00000 -0.00002 0.00001 -0.00002 0.08822 D65 0.08168 -0.00000 -0.00007 0.00003 -0.00004 0.08164 D66 -2.99781 -0.00000 -0.00005 0.00001 -0.00004 -2.99785 D67 -0.03681 -0.00000 0.00004 -0.00005 -0.00001 -0.03682 D68 3.04004 -0.00000 0.00003 -0.00003 -0.00000 3.04004 D69 3.05642 -0.00000 0.00008 -0.00006 0.00002 3.05644 D70 -0.03519 0.00000 0.00003 0.00003 0.00007 -0.03513 D71 0.06383 0.00000 0.00022 -0.00003 0.00019 0.06402 D72 -3.12799 0.00000 0.00013 -0.00001 0.00013 -3.12787 D73 -3.08803 0.00000 0.00018 -0.00004 0.00014 -3.08789 D74 0.00333 0.00000 0.00009 -0.00002 0.00007 0.00341 D75 0.00828 -0.00000 -0.00002 -0.00002 -0.00005 0.00824 D76 3.13646 -0.00000 0.00001 -0.00002 -0.00001 3.13645 D77 -3.12202 -0.00000 -0.00007 -0.00002 -0.00009 -3.12212 D78 0.00615 -0.00000 -0.00004 -0.00002 -0.00006 0.00610 D79 -3.02296 -0.00000 -0.00053 -0.00014 -0.00066 -3.02363 D80 0.11742 -0.00000 -0.00051 -0.00013 -0.00064 0.11678 D81 0.13280 -0.00000 -0.00056 -0.00014 -0.00070 0.13210 D82 -3.01000 -0.00000 -0.00055 -0.00013 -0.00068 -3.01068 D83 -3.13982 0.00000 0.00001 0.00000 0.00001 -3.13981 D84 0.01092 -0.00000 -0.00002 -0.00001 -0.00003 0.01090 D85 0.00297 -0.00000 -0.00000 -0.00000 -0.00001 0.00297 D86 -3.12947 -0.00000 -0.00003 -0.00002 -0.00005 -3.12952 D87 3.13892 -0.00000 -0.00001 0.00000 -0.00001 3.13891 D88 -0.00060 -0.00000 -0.00001 -0.00000 -0.00001 -0.00061 D89 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D90 3.13982 0.00000 -0.00000 0.00001 0.00001 3.13982 D91 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D92 -3.13909 -0.00000 -0.00001 -0.00000 -0.00002 -3.13911 D93 3.13231 0.00000 0.00003 0.00001 0.00004 3.13235 D94 -0.00645 0.00000 0.00002 0.00001 0.00002 -0.00642 D95 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00149 D96 3.14109 -0.00000 -0.00001 0.00000 -0.00001 3.14108 D97 3.13727 0.00000 0.00001 0.00001 0.00002 3.13729 D98 -0.00333 0.00000 0.00000 0.00000 0.00001 -0.00332 D99 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14123 D101 3.14123 0.00000 0.00001 0.00000 0.00001 3.14125 D102 -0.00063 0.00000 0.00001 0.00000 0.00002 -0.00061 D103 0.00207 -0.00000 -0.00001 -0.00001 -0.00001 0.00206 D104 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D105 -3.13925 -0.00000 -0.00001 -0.00001 -0.00001 -3.13926 D106 0.00025 -0.00000 -0.00000 -0.00000 -0.00001 0.00025 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002255 0.001800 NO RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.309640D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105358 5.330187 7.713520 2 9 0 -0.401251 7.450899 1.449805 3 9 0 2.947299 10.185635 4.790011 4 8 0 2.696217 5.918804 5.020048 5 1 0 1.757957 5.728974 4.897902 6 7 0 5.287609 6.050870 1.646837 7 7 0 4.957052 8.117070 2.506147 8 7 0 4.779405 7.166916 3.465706 9 7 0 1.876123 7.714683 8.751155 10 7 0 -0.043193 9.160591 15.981049 11 6 0 5.257510 7.398596 1.440010 12 6 0 4.980481 5.943357 2.926541 13 6 0 4.413719 7.529714 4.820306 14 6 0 2.897345 7.322238 5.118863 15 6 0 1.995007 8.116146 4.101000 16 6 0 1.162643 7.425339 3.211020 17 6 0 0.400843 8.144512 2.303615 18 6 0 0.383382 9.539107 2.283436 19 6 0 1.235431 10.200842 3.143809 20 6 0 2.029137 9.509174 4.008903 21 6 0 2.551375 7.830899 6.468013 22 6 0 2.178127 7.112735 7.589014 23 6 0 1.677023 5.495624 9.347017 24 6 0 1.606096 6.842411 9.734046 25 6 0 1.253852 7.323679 11.083640 26 6 0 1.104026 6.438577 12.162049 27 6 0 0.770505 6.907130 13.424161 28 6 0 0.579976 8.281080 13.630572 29 6 0 0.729474 9.174956 12.559675 30 6 0 1.064055 8.697071 11.301892 31 6 0 0.235401 8.768104 14.930230 32 1 0 5.467463 7.858052 0.486270 33 1 0 4.893230 5.031322 3.494796 34 1 0 1.128559 6.345643 3.162029 35 1 0 -0.330631 10.051046 1.644222 36 1 0 2.581939 8.904660 6.607053 37 1 0 1.487255 4.620832 9.949586 38 1 0 1.254500 5.374684 12.029376 39 1 0 0.659356 6.216819 14.250552 40 1 0 0.582818 10.235787 12.718617 41 1 0 1.179834 9.384428 10.474696 42 1 0 4.687373 8.570649 4.966147 43 1 0 4.975319 6.906159 5.517664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072103 0.000000 3 F 5.729847 5.463382 0.000000 4 O 2.819641 4.968728 4.280398 0.000000 5 H 2.864860 4.417757 4.613893 0.965033 0.000000 6 N 6.888450 5.861914 5.696743 4.255738 4.809521 7 N 6.558628 5.501914 3.678873 4.032796 4.653784 8 N 5.344906 5.566300 3.771348 2.883302 3.639782 9 N 2.610566 7.652825 4.789957 4.221243 4.336423 10 N 9.361640 14.635857 11.628977 11.754025 11.741222 11 C 7.319242 5.659011 4.932258 4.643994 5.195337 12 C 5.617604 5.780698 5.059968 3.098586 3.783766 13 C 4.305477 5.877962 3.034012 2.363206 3.209636 14 C 3.365673 4.935512 2.882653 1.421212 1.971172 15 C 4.563337 3.635030 2.379996 2.482873 2.527813 16 C 5.054787 2.355483 3.646566 2.809640 2.465284 17 C 6.331893 1.361413 4.102778 4.195418 3.795644 18 C 7.082797 2.381428 3.643431 5.093608 4.820996 19 C 6.735155 3.620851 2.375017 4.897961 4.831923 20 C 5.585153 4.085617 1.382299 3.789218 3.892785 21 C 2.829095 5.834794 2.918429 2.402850 2.740958 22 C 1.788371 6.667641 4.227146 2.879839 3.055065 23 C 1.696807 8.396921 6.661540 4.465479 4.455965 24 C 2.572666 8.545663 6.117145 4.925768 4.964987 25 C 4.007091 9.775803 7.118168 6.389150 6.407851 26 C 4.692612 10.864752 8.472606 7.335763 7.327960 27 C 6.072891 12.043832 9.488708 8.678379 8.663729 28 C 6.785724 12.248391 9.348105 9.176052 9.173898 29 C 6.337233 11.299563 8.142967 8.444915 8.463766 30 C 5.029576 10.038112 6.940247 7.060048 7.092403 31 C 8.209563 13.559581 10.591876 10.601219 10.592549 32 H 8.362236 5.961206 5.503731 5.656468 6.144584 33 H 5.065490 6.169917 5.659609 2.817957 3.505049 34 H 4.764594 2.548259 4.550129 2.468193 1.946709 35 H 8.065787 2.608362 4.545209 6.134610 5.799047 36 H 3.772036 6.132704 2.253004 3.383339 3.699342 37 H 2.425949 9.155437 7.727871 5.238957 5.178877 38 H 4.399153 10.907772 8.855463 7.176719 7.157996 39 H 6.753505 12.903758 10.511328 9.457263 9.429580 40 H 7.171752 11.649468 8.273819 9.075834 9.102521 41 H 4.991749 9.364135 6.006788 6.638008 6.693071 42 H 4.971464 6.285905 2.380560 3.316608 4.081820 43 H 3.942353 6.764003 3.923941 2.533140 3.481565 6 7 8 9 10 6 N 0.000000 7 N 2.262049 0.000000 8 N 2.193653 1.362022 0.000000 9 N 8.054679 6.975254 6.055169 0.000000 10 N 15.606327 14.410565 13.559720 7.618779 0.000000 11 C 1.363836 1.320276 2.094207 8.061422 15.577031 12 C 1.320428 2.214116 1.352119 6.833795 14.352981 13 C 3.608541 2.448577 1.449238 4.682433 12.127902 14 C 4.402806 3.420590 2.509821 3.793475 11.402342 15 C 4.596685 3.364115 3.009569 4.668966 12.098789 16 C 4.620733 3.920825 3.634915 5.593377 12.943677 17 C 5.356788 4.560791 4.634431 6.628120 13.722310 18 C 6.051818 4.794814 5.133232 6.883908 13.709480 19 C 5.990271 4.312677 4.676332 6.167155 12.942633 20 C 5.306304 3.573362 3.653110 5.072728 12.155178 21 C 5.822304 4.643873 3.797214 2.383739 9.949760 22 C 6.790132 5.879340 4.875576 1.343176 8.919318 23 C 8.522758 8.026710 6.856224 2.306277 7.771841 24 C 8.920932 8.068221 7.033298 1.341584 6.864340 25 C 10.341397 9.376382 8.395654 2.445525 5.388988 26 C 11.323532 10.530887 9.469175 3.722738 4.828067 27 C 12.642894 11.755601 10.738230 4.869447 3.503979 28 C 13.066963 11.955689 11.054458 5.080306 2.585851 29 C 12.232193 10.957416 10.155513 4.236983 3.507566 30 C 10.865582 9.636231 8.806305 2.851456 4.830669 31 C 14.469164 13.306978 12.435718 6.479401 1.155803 32 H 2.155265 2.099408 3.134985 9.012580 16.497034 33 H 2.147083 3.240886 2.138823 6.628173 14.047265 34 H 4.436259 4.269132 3.754381 5.802711 13.176654 35 H 6.896814 5.695855 6.143979 7.799798 14.367329 36 H 6.329970 4.804049 4.209118 2.551744 9.737999 37 H 9.242475 8.925691 7.704641 3.340564 7.702611 38 H 11.158867 10.579294 9.432576 4.075382 5.624306 39 H 13.427654 12.649593 11.584058 5.828163 3.486256 40 H 12.737068 11.310058 10.613466 4.875382 3.491619 41 H 10.291624 8.909059 8.185365 2.498691 5.644983 42 H 4.210390 2.515961 2.056760 4.791878 12.002265 43 H 3.976474 3.245901 2.077718 4.551284 11.821605 11 12 13 14 15 11 C 0.000000 12 C 2.098628 0.000000 13 C 3.486485 2.534579 0.000000 14 C 4.371518 3.323709 1.559350 0.000000 15 C 4.270793 3.874716 2.590651 1.574976 0.000000 16 C 4.461516 4.105250 3.629076 2.580636 1.400752 17 C 4.988930 5.119200 4.776494 3.851530 2.402656 18 C 5.389831 5.871654 5.168848 4.390235 2.815260 19 C 5.189667 5.674398 4.477398 3.866415 2.416429 20 C 4.634236 4.753629 3.203572 2.601632 1.396486 21 C 5.726331 4.690990 2.504791 1.482780 2.448196 22 C 6.882918 5.564106 3.582944 2.581242 3.634089 23 C 8.886053 7.234349 5.667287 4.764765 5.872729 24 C 9.079273 7.650941 5.700875 4.816376 5.788338 25 C 10.441958 9.073660 7.018302 6.187054 7.066440 26 C 11.538422 10.028297 8.126859 7.321429 8.281823 27 C 12.806038 11.351333 9.364130 8.583341 9.480636 28 C 13.086936 11.807017 9.637578 8.873486 9.635468 29 C 12.136949 11.014153 8.728019 7.968558 8.618111 30 C 10.794805 9.647167 7.388770 6.594010 7.284023 31 C 14.459709 13.213006 11.009202 10.268369 10.990609 32 H 1.079259 3.139766 4.472365 5.324802 5.019048 33 H 3.155761 1.078116 2.868601 3.445206 4.275900 34 H 4.595900 3.880024 3.865771 2.812746 2.183364 35 H 6.189064 6.835595 6.241273 5.471687 3.897202 36 H 6.010428 5.297970 2.904886 2.195052 2.691941 37 H 9.713068 7.954550 6.582956 5.711553 6.832349 38 H 11.500216 9.852305 8.160607 7.365263 8.421586 39 H 13.661977 12.123536 10.234670 9.466694 10.411763 40 H 12.534327 11.560672 9.185964 8.461800 8.986126 41 H 10.109229 9.124720 6.772747 5.990611 6.549583 42 H 3.759309 3.338947 1.086141 2.187705 2.864243 43 H 4.116964 2.764224 1.091111 2.156418 3.514722 16 17 18 19 20 16 C 0.000000 17 C 1.385978 0.000000 18 C 2.436324 1.394850 0.000000 19 C 2.777271 2.372964 1.379900 0.000000 20 C 2.393700 2.724271 2.384668 1.362630 0.000000 21 C 3.563854 4.697377 5.012869 4.289367 3.022675 22 C 4.505081 5.670868 6.103896 5.494081 4.310721 23 C 6.452816 7.632480 8.241203 7.798325 6.687902 24 C 6.564017 7.639333 8.017405 7.405922 6.329918 25 C 7.873804 8.859471 9.116437 8.445076 7.445090 26 C 9.005446 10.029627 10.378806 9.772439 8.761176 27 C 10.233795 11.195281 11.453947 10.805106 9.848953 28 C 10.470857 11.329196 11.418352 10.681165 9.807385 29 C 9.520827 10.312933 10.288512 9.485092 8.655434 30 C 8.190801 9.039589 9.083220 8.297289 7.401256 31 C 11.832273 12.643087 12.671138 11.915222 11.092433 32 H 5.113020 5.390310 5.648330 5.519174 5.192035 33 H 4.441748 5.593962 6.490473 6.342447 5.340271 34 H 1.081344 2.121880 3.394911 3.856723 3.396493 35 H 3.402802 2.145862 1.086504 2.173419 3.384353 36 H 3.966842 4.884116 4.891814 3.935382 2.724227 37 H 7.306087 8.488669 9.174847 8.804461 7.712409 38 H 9.054116 10.148453 10.634124 10.111650 9.056603 39 H 11.116883 12.104220 12.422786 11.813722 10.844689 40 H 9.931224 10.624444 10.460312 9.597086 8.858833 41 H 7.523251 8.301252 8.231342 7.376416 6.522527 42 H 4.100723 5.064090 5.163254 4.230172 2.977141 43 H 4.486274 5.726209 6.203107 5.520588 4.210943 21 22 23 24 25 21 C 0.000000 22 C 1.382648 0.000000 23 C 3.808761 2.440641 0.000000 24 C 3.540852 2.236394 1.403089 0.000000 25 C 4.821291 3.620938 2.556700 1.475499 0.000000 26 C 6.037833 4.745612 3.023556 2.512042 1.403147 27 C 7.239671 6.006048 4.408767 3.784091 2.425938 28 C 7.442535 6.357636 5.226004 4.278504 2.803139 29 C 6.498782 5.573045 4.975591 3.767414 2.425053 30 C 5.131156 4.187690 3.800859 2.488315 1.403518 31 C 8.823333 7.772252 6.630209 5.708540 4.233186 32 H 6.654739 7.862836 9.922769 10.072887 11.416844 33 H 4.707647 5.335418 6.693882 7.281040 8.722989 34 H 3.893574 4.613915 6.267170 6.608043 7.982742 35 H 6.041852 7.089999 9.171455 8.915801 9.952473 36 H 1.083157 2.082861 4.466296 3.870817 4.929822 37 H 4.853683 3.501312 1.079057 2.235172 2.940397 38 H 6.216400 4.857028 2.718124 2.747068 2.166333 39 H 8.170245 6.890967 5.059686 4.656878 3.407037 40 H 6.980598 6.213799 5.918962 4.633547 3.406436 41 H 4.510885 3.805830 4.079418 2.681811 2.150111 42 H 2.713912 3.911682 6.140847 5.934133 7.125147 43 H 2.762935 3.486753 5.247124 5.397555 6.708481 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413712 1.402371 0.000000 29 C 2.790371 2.427355 1.402919 0.000000 30 C 2.417078 2.791789 2.414566 1.386484 0.000000 31 C 3.720757 2.453122 1.430048 2.455436 3.722439 32 H 12.545051 13.796908 14.029937 13.036483 11.707760 33 H 9.563457 10.913652 11.484731 10.801788 9.436686 34 H 9.000533 10.283716 10.660077 9.822425 8.472942 35 H 11.213067 12.241882 12.150496 11.001749 9.851344 36 H 6.254900 7.331056 7.329837 6.240064 4.938479 37 H 2.888953 4.220611 5.269746 5.303474 4.315501 38 H 1.082641 2.127926 3.386141 3.872846 3.406429 39 H 2.146801 1.082500 2.156814 3.408013 3.874277 40 H 3.873013 3.407781 2.156977 1.082651 2.146240 41 H 3.395725 3.873487 3.396581 2.143325 1.081720 42 H 8.316677 9.468218 9.593061 8.584394 7.299732 43 H 7.704115 8.955063 9.328918 8.530215 7.208512 31 32 33 34 35 31 C 0.000000 32 H 15.389303 0.000000 33 H 12.900701 4.167898 0.000000 34 H 12.048095 5.317251 4.001365 0.000000 35 H 13.359803 6.306185 7.477364 4.261805 0.000000 36 H 8.648709 6.847308 5.480052 4.530902 5.867449 37 H 6.601047 10.764572 7.309822 7.012458 10.088162 38 H 4.579173 12.536326 9.284251 8.921236 11.499235 39 H 2.674089 14.671980 11.619699 11.099193 13.213664 40 H 2.676944 13.384457 11.434377 10.332445 11.113538 41 H 4.596042 10.976440 9.025400 7.919086 8.983493 42 H 10.915219 4.602785 3.838501 4.568441 6.197348 43 H 10.701872 5.144243 2.759303 4.545411 7.283336 36 37 38 39 40 36 H 0.000000 37 H 5.542747 0.000000 38 H 6.604878 2.224408 0.000000 39 H 8.327298 4.661641 2.448880 0.000000 40 H 6.566551 6.325603 4.955455 4.301719 0.000000 41 H 4.141827 4.802301 4.301239 4.955980 2.473140 42 H 2.690165 7.118741 8.478680 10.390650 8.928653 43 H 3.302884 6.085330 7.654560 9.765555 9.068307 41 42 43 41 H 0.000000 42 H 6.580971 0.000000 43 H 6.717119 1.776967 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): 0.3073940 0.0579709 0.0548147 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 2788.1290216451 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000486 -0.000249 0.000125 Rot= 1.000000 0.000004 -0.000001 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 980 569. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2342 1660. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550775 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000000419 -0.000008775 0.000002700 2 9 0.000003546 0.000002634 0.000004944 3 9 0.000010677 0.000008651 0.000008751 4 8 -0.000002251 -0.000015189 0.000001584 5 1 0.000001545 0.000002147 0.000000681 6 7 -0.000008993 -0.000005902 -0.000001373 7 7 -0.000006808 0.000002363 -0.000005316 8 7 -0.000002554 -0.000001094 0.000006109 9 7 0.000000598 -0.000004947 -0.000008671 10 7 0.000000418 0.000000341 0.000004199 11 6 0.000009319 0.000005144 0.000004805 12 6 0.000005205 -0.000000430 -0.000009585 13 6 -0.000002335 -0.000002675 0.000001366 14 6 0.000001708 0.000017474 -0.000016622 15 6 0.000006147 -0.000017138 0.000011590 16 6 0.000000873 0.000009658 -0.000002109 17 6 -0.000006065 -0.000009680 -0.000008969 18 6 -0.000003167 0.000010455 0.000000293 19 6 0.000010184 -0.000005063 0.000009905 20 6 -0.000023936 0.000005334 -0.000020183 21 6 -0.000003386 0.000000618 0.000006169 22 6 0.000001176 0.000012834 0.000003365 23 6 -0.000000015 0.000001694 -0.000002465 24 6 0.000001249 -0.000001667 0.000003513 25 6 0.000000322 -0.000002094 0.000001829 26 6 0.000000938 -0.000004586 -0.000003522 27 6 0.000000206 -0.000002120 0.000005321 28 6 0.000000337 -0.000001222 0.000002015 29 6 0.000000646 0.000003866 -0.000001360 30 6 0.000002212 0.000001477 0.000001298 31 6 0.000002907 -0.000004429 -0.000005708 32 1 -0.000001773 0.000000075 0.000001089 33 1 -0.000000771 0.000003487 0.000000447 34 1 -0.000001317 0.000001297 0.000002378 35 1 -0.000000389 -0.000001568 0.000002007 36 1 -0.000001519 -0.000000660 -0.000000689 37 1 0.000001543 0.000000378 -0.000001498 38 1 -0.000000908 0.000001994 0.000001029 39 1 0.000001323 -0.000000053 -0.000002217 40 1 0.000001480 -0.000002889 -0.000000096 41 1 0.000000007 -0.000001071 0.000001781 42 1 0.000001295 -0.000000290 0.000000899 43 1 0.000000747 0.000001623 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023936 RMS 0.000005893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016120 RMS 0.000002560 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= -1.23D-09 DEPred=-6.31D-09 R= 1.95D-01 Trust test= 1.95D-01 RLast= 1.53D-03 DXMaxT set to 1.04D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00130 0.00242 0.00434 0.00853 0.01078 Eigenvalues --- 0.01163 0.01460 0.01521 0.01613 0.01758 Eigenvalues --- 0.01768 0.01796 0.01963 0.02049 0.02051 Eigenvalues --- 0.02114 0.02117 0.02122 0.02154 0.02157 Eigenvalues --- 0.02183 0.02187 0.02191 0.02219 0.02271 Eigenvalues --- 0.02289 0.02301 0.02344 0.02354 0.02459 Eigenvalues --- 0.02477 0.02495 0.03389 0.04035 0.04665 Eigenvalues --- 0.04713 0.05431 0.05683 0.06619 0.07835 Eigenvalues --- 0.08114 0.08475 0.09552 0.12984 0.13329 Eigenvalues --- 0.15789 0.15869 0.15966 0.15997 0.16002 Eigenvalues --- 0.16003 0.16011 0.16016 0.16079 0.16239 Eigenvalues --- 0.16494 0.17396 0.20034 0.21197 0.22062 Eigenvalues --- 0.22150 0.22987 0.23555 0.23691 0.23867 Eigenvalues --- 0.24168 0.24491 0.24655 0.25009 0.25030 Eigenvalues --- 0.25067 0.25246 0.25679 0.25779 0.26190 Eigenvalues --- 0.27090 0.27713 0.28214 0.32085 0.33815 Eigenvalues --- 0.34456 0.34598 0.35180 0.35182 0.35367 Eigenvalues --- 0.35530 0.35533 0.35547 0.35710 0.35723 Eigenvalues --- 0.35796 0.36064 0.36142 0.36390 0.37019 Eigenvalues --- 0.38583 0.40915 0.41431 0.41526 0.42162 Eigenvalues --- 0.43009 0.43316 0.44033 0.44362 0.45261 Eigenvalues --- 0.45587 0.45962 0.46461 0.46827 0.47787 Eigenvalues --- 0.48733 0.48976 0.50059 0.51186 0.52047 Eigenvalues --- 0.52933 0.53272 0.54303 0.54454 0.56676 Eigenvalues --- 0.60293 0.65754 1.31110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.27779666D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89463 -0.89463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045783 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37953 0.00001 0.00000 0.00001 0.00002 3.37955 R2 3.20650 -0.00000 0.00002 -0.00001 0.00002 3.20652 R3 2.57270 -0.00001 0.00000 -0.00001 -0.00001 2.57269 R4 2.61217 0.00002 -0.00000 0.00002 0.00002 2.61218 R5 1.82365 -0.00000 0.00000 -0.00000 -0.00000 1.82364 R6 2.68570 0.00001 -0.00003 0.00002 -0.00001 2.68569 R7 2.57728 0.00000 -0.00001 0.00000 -0.00001 2.57727 R8 2.49525 -0.00000 -0.00001 0.00000 -0.00001 2.49524 R9 2.57385 0.00000 -0.00001 0.00000 -0.00000 2.57385 R10 2.49496 -0.00000 0.00000 -0.00000 0.00000 2.49496 R11 2.55513 0.00000 0.00001 0.00000 0.00001 2.55514 R12 2.73866 -0.00000 -0.00002 0.00000 -0.00001 2.73865 R13 2.53823 -0.00001 0.00000 -0.00001 -0.00001 2.53823 R14 2.53523 0.00000 -0.00000 0.00000 0.00000 2.53523 R15 2.18415 0.00000 -0.00000 0.00000 0.00000 2.18415 R16 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R17 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R18 2.94674 -0.00000 -0.00002 -0.00000 -0.00002 2.94673 R19 2.05251 0.00000 0.00000 -0.00000 0.00000 2.05251 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.97627 -0.00001 0.00007 -0.00002 0.00004 2.97632 R22 2.80205 0.00001 0.00001 0.00000 0.00001 2.80206 R23 2.64704 -0.00000 0.00001 -0.00000 0.00000 2.64704 R24 2.63898 0.00001 -0.00002 0.00002 -0.00000 2.63897 R25 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R26 2.04344 -0.00000 -0.00001 0.00000 -0.00000 2.04344 R27 2.63588 0.00001 0.00001 0.00001 0.00001 2.63590 R28 2.60763 0.00000 -0.00001 0.00000 -0.00001 2.60762 R29 2.05320 -0.00000 -0.00000 -0.00000 -0.00000 2.05319 R30 2.57500 -0.00001 0.00000 -0.00002 -0.00001 2.57498 R31 2.61283 -0.00000 0.00001 -0.00001 0.00000 2.61283 R32 2.04687 -0.00000 -0.00000 -0.00000 -0.00000 2.04687 R33 2.65145 -0.00000 -0.00001 0.00000 -0.00001 2.65144 R34 2.03912 -0.00000 -0.00000 -0.00000 -0.00001 2.03912 R35 2.78829 0.00000 0.00001 0.00000 0.00001 2.78830 R36 2.65156 0.00000 0.00000 -0.00000 0.00000 2.65156 R37 2.65226 0.00000 0.00001 0.00000 0.00001 2.65227 R38 2.62101 0.00000 -0.00001 0.00000 -0.00001 2.62100 R39 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R40 2.65010 0.00000 0.00001 -0.00000 0.00001 2.65010 R41 2.04563 -0.00000 -0.00000 -0.00000 -0.00000 2.04563 R42 2.65113 0.00000 -0.00000 0.00000 0.00000 2.65113 R43 2.70240 -0.00000 -0.00001 -0.00000 -0.00001 2.70239 R44 2.62007 -0.00000 -0.00001 -0.00000 -0.00001 2.62007 R45 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04591 R46 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A1 1.55091 -0.00000 -0.00000 -0.00000 -0.00001 1.55090 A2 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91839 A3 1.79497 -0.00000 0.00000 -0.00000 -0.00000 1.79497 A4 1.79154 -0.00000 -0.00001 0.00001 -0.00000 1.79154 A5 1.90811 -0.00000 0.00001 -0.00001 -0.00001 1.90810 A6 2.11388 -0.00000 -0.00002 0.00000 -0.00001 2.11387 A7 2.26111 0.00000 0.00001 0.00001 0.00002 2.26112 A8 1.96900 0.00000 -0.00000 0.00001 0.00000 1.96900 A9 2.00459 0.00000 0.00001 -0.00000 0.00001 2.00460 A10 2.15365 -0.00000 0.00001 -0.00000 0.00001 2.15365 A11 2.12492 -0.00000 -0.00002 0.00001 -0.00001 2.12491 A12 1.92556 0.00000 -0.00001 0.00001 0.00001 1.92556 A13 2.21246 0.00000 -0.00001 0.00001 -0.00000 2.21246 A14 2.14517 -0.00000 0.00002 -0.00002 -0.00000 2.14517 A15 1.97254 -0.00000 0.00000 -0.00000 0.00000 1.97254 A16 1.87743 0.00000 0.00002 -0.00001 0.00001 1.87744 A17 1.90123 0.00000 -0.00000 0.00001 0.00000 1.90123 A18 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A19 1.87770 0.00000 -0.00001 0.00001 -0.00000 1.87770 A20 1.90943 -0.00000 -0.00001 -0.00001 -0.00002 1.90941 A21 1.82936 -0.00000 -0.00000 0.00000 -0.00000 1.82936 A22 1.95170 0.00000 0.00000 0.00002 0.00002 1.95172 A23 1.94873 -0.00000 0.00004 -0.00004 0.00000 1.94873 A24 1.94585 0.00000 -0.00002 0.00003 0.00001 1.94587 A25 1.93420 0.00000 0.00003 0.00000 0.00003 1.93423 A26 1.85608 -0.00000 -0.00005 -0.00001 -0.00006 1.85602 A27 2.09724 0.00000 -0.00002 0.00002 -0.00001 2.09724 A28 2.13110 0.00000 -0.00000 0.00001 0.00000 2.13111 A29 2.05394 -0.00001 0.00003 -0.00002 0.00000 2.05395 A30 2.07909 0.00001 -0.00002 0.00002 -0.00000 2.07909 A31 2.14115 -0.00000 -0.00000 -0.00000 -0.00001 2.14115 A32 2.06135 -0.00000 0.00002 -0.00001 0.00001 2.06136 A33 2.06016 -0.00000 0.00000 -0.00000 0.00000 2.06016 A34 2.08626 0.00000 -0.00001 0.00001 0.00000 2.08626 A35 2.13548 -0.00000 0.00001 -0.00001 -0.00000 2.13548 A36 2.05185 -0.00000 -0.00001 -0.00000 -0.00001 2.05184 A37 2.08040 -0.00000 0.00001 -0.00001 0.00001 2.08041 A38 2.14915 0.00000 -0.00001 0.00001 0.00000 2.14915 A39 2.10841 0.00000 0.00002 -0.00000 0.00001 2.10843 A40 2.05684 -0.00000 0.00001 -0.00001 0.00001 2.05684 A41 2.09122 -0.00000 0.00001 -0.00001 -0.00000 2.09122 A42 2.13409 0.00000 -0.00002 0.00002 -0.00001 2.13408 A43 2.24273 -0.00000 -0.00001 -0.00001 -0.00002 2.24271 A44 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 A45 2.00253 0.00000 0.00001 0.00001 0.00001 2.00255 A46 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A47 2.19586 -0.00000 0.00000 -0.00001 -0.00000 2.19586 A48 2.12870 0.00000 -0.00001 0.00001 0.00000 2.12870 A49 1.95185 0.00000 -0.00001 0.00001 0.00000 1.95185 A50 2.09779 -0.00000 -0.00000 -0.00001 -0.00001 2.09779 A51 2.23349 -0.00000 0.00001 -0.00000 0.00001 2.23350 A52 1.99525 -0.00000 0.00001 -0.00001 0.00000 1.99526 A53 2.10145 0.00000 -0.00000 0.00000 0.00000 2.10145 A54 2.18641 -0.00000 -0.00001 0.00000 -0.00001 2.18640 A55 2.12084 0.00000 0.00001 -0.00000 0.00001 2.12085 A56 2.08712 -0.00000 0.00000 -0.00000 0.00000 2.08712 A57 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07521 A58 2.10825 -0.00000 0.00001 -0.00000 0.00000 2.10826 A59 2.10697 0.00000 0.00001 0.00001 0.00001 2.10698 A60 2.06793 -0.00000 -0.00001 -0.00000 -0.00002 2.06792 A61 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A62 2.09895 -0.00000 -0.00000 -0.00000 -0.00001 2.09895 A63 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09262 A64 2.09141 0.00000 -0.00001 0.00000 -0.00000 2.09140 A65 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A66 2.09719 -0.00000 0.00001 -0.00000 0.00000 2.09719 A67 2.09276 -0.00000 0.00000 -0.00000 0.00000 2.09276 A68 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A69 2.09855 0.00000 -0.00001 0.00000 -0.00001 2.09855 A70 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A71 2.08105 0.00000 -0.00000 0.00000 -0.00000 2.08105 A72 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A73 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14055 A74 3.14146 0.00000 -0.00001 -0.00002 -0.00003 3.14143 D1 -0.00629 0.00000 -0.00003 0.00006 0.00004 -0.00625 D2 3.08923 0.00000 -0.00008 0.00007 -0.00001 3.08923 D3 -0.00099 -0.00000 0.00004 -0.00007 -0.00004 -0.00103 D4 3.13035 0.00000 0.00008 -0.00001 0.00007 3.13042 D5 -2.81297 -0.00000 -0.00018 0.00006 -0.00012 -2.81310 D6 -0.70223 0.00000 -0.00020 0.00010 -0.00010 -0.70233 D7 1.37512 -0.00000 -0.00024 0.00008 -0.00016 1.37496 D8 0.00311 -0.00001 0.00011 -0.00021 -0.00010 0.00301 D9 3.13751 0.00000 -0.00000 0.00001 0.00001 3.13752 D10 -0.00335 0.00000 -0.00007 0.00013 0.00006 -0.00328 D11 3.13859 0.00000 -0.00003 0.00006 0.00003 3.13862 D12 -0.00065 -0.00000 0.00005 -0.00010 -0.00005 -0.00069 D13 -3.12916 -0.00000 0.00002 -0.00008 -0.00006 -3.12922 D14 -0.00156 0.00000 -0.00010 0.00019 0.00009 -0.00146 D15 -3.13609 -0.00000 0.00001 -0.00002 -0.00001 -3.13610 D16 0.00266 -0.00000 0.00001 -0.00003 -0.00001 0.00265 D17 -3.13926 0.00000 -0.00002 0.00004 0.00002 -3.13924 D18 3.12974 -0.00000 0.00004 -0.00004 0.00000 3.12974 D19 -0.01218 0.00000 0.00001 0.00002 0.00003 -0.01215 D20 1.76552 0.00000 0.00004 -0.00004 0.00000 1.76552 D21 -0.36360 -0.00000 0.00003 -0.00004 -0.00001 -0.36362 D22 -2.43162 0.00000 0.00003 -0.00002 0.00000 -2.43162 D23 -1.36007 0.00000 0.00001 -0.00002 -0.00001 -1.36008 D24 2.79399 -0.00000 -0.00001 -0.00002 -0.00003 2.79396 D25 0.72597 0.00000 -0.00000 -0.00001 -0.00001 0.72596 D26 0.01219 -0.00000 0.00001 -0.00004 -0.00003 0.01216 D27 -3.08537 -0.00000 0.00006 -0.00005 0.00002 -3.08535 D28 -0.01325 -0.00000 0.00002 -0.00002 -0.00000 -0.01325 D29 3.14100 -0.00000 -0.00001 0.00000 -0.00001 3.14100 D30 1.13393 0.00000 -0.00012 0.00021 0.00009 1.13402 D31 -0.98067 -0.00000 -0.00012 0.00018 0.00006 -0.98061 D32 -3.04451 -0.00000 -0.00006 0.00016 0.00010 -3.04440 D33 -3.04704 0.00000 -0.00010 0.00020 0.00011 -3.04693 D34 1.12155 -0.00000 -0.00009 0.00017 0.00008 1.12163 D35 -0.94229 -0.00000 -0.00003 0.00016 0.00012 -0.94217 D36 -0.96560 0.00000 -0.00011 0.00020 0.00008 -0.96552 D37 -3.08020 -0.00000 -0.00011 0.00016 0.00005 -3.08015 D38 1.13914 -0.00000 -0.00005 0.00015 0.00010 1.13924 D39 -0.03762 -0.00000 0.00007 -0.00004 0.00003 -0.03759 D40 -3.13273 -0.00000 0.00008 -0.00005 0.00003 -3.13269 D41 2.00406 -0.00000 0.00006 -0.00001 0.00005 2.00410 D42 -1.09105 -0.00000 0.00007 -0.00002 0.00005 -1.09100 D43 -2.16899 0.00000 0.00005 0.00000 0.00005 -2.16894 D44 1.01909 0.00000 0.00006 -0.00000 0.00006 1.01914 D45 0.08998 -0.00000 -0.00004 -0.00002 -0.00007 0.08991 D46 -3.04112 -0.00000 0.00001 -0.00002 -0.00001 -3.04113 D47 -1.94234 0.00000 -0.00008 0.00000 -0.00008 -1.94243 D48 1.20975 0.00000 -0.00004 0.00001 -0.00003 1.20972 D49 2.22324 0.00000 -0.00005 -0.00003 -0.00008 2.22316 D50 -0.90786 -0.00000 -0.00000 -0.00002 -0.00003 -0.90789 D51 -3.11579 -0.00000 0.00003 -0.00001 0.00002 -3.11577 D52 -0.03604 0.00000 -0.00003 0.00002 -0.00001 -0.03605 D53 -0.01867 0.00000 0.00002 -0.00000 0.00002 -0.01865 D54 3.06109 0.00000 -0.00004 0.00003 -0.00002 3.06107 D55 0.06681 0.00000 -0.00003 0.00002 -0.00001 0.06680 D56 -3.12387 0.00000 -0.00008 0.00003 -0.00004 -3.12392 D57 -3.02940 0.00000 -0.00002 0.00001 -0.00001 -3.02941 D58 0.06311 0.00000 -0.00006 0.00003 -0.00004 0.06307 D59 -3.14055 0.00000 0.00001 0.00002 0.00002 -3.14053 D60 -0.05368 -0.00000 0.00003 -0.00003 -0.00000 -0.05369 D61 0.06004 -0.00000 0.00007 -0.00001 0.00005 0.06010 D62 -3.13627 -0.00000 0.00009 -0.00006 0.00003 -3.13624 D63 -3.11547 -0.00000 -0.00001 -0.00001 -0.00002 -3.11548 D64 0.08822 -0.00000 -0.00001 -0.00000 -0.00002 0.08821 D65 0.08164 0.00000 -0.00004 0.00004 0.00001 0.08165 D66 -2.99785 0.00000 -0.00004 0.00005 0.00001 -2.99784 D67 -0.03682 -0.00000 -0.00001 -0.00002 -0.00003 -0.03684 D68 3.04004 -0.00000 -0.00000 -0.00003 -0.00003 3.04001 D69 3.05644 -0.00000 0.00002 -0.00001 0.00001 3.05645 D70 -0.03513 0.00000 0.00006 -0.00002 0.00004 -0.03508 D71 0.06402 -0.00000 0.00017 -0.00003 0.00014 0.06417 D72 -3.12787 -0.00000 0.00011 -0.00002 0.00009 -3.12777 D73 -3.08789 -0.00000 0.00013 -0.00004 0.00009 -3.08780 D74 0.00341 -0.00000 0.00007 -0.00003 0.00004 0.00345 D75 0.00824 0.00000 -0.00004 0.00007 0.00003 0.00827 D76 3.13645 0.00000 -0.00001 0.00005 0.00004 3.13649 D77 -3.12212 -0.00000 -0.00008 -0.00000 -0.00008 -3.12220 D78 0.00610 -0.00000 -0.00005 -0.00003 -0.00008 0.00602 D79 -3.02363 -0.00000 -0.00059 -0.00015 -0.00074 -3.02437 D80 0.11678 -0.00000 -0.00058 -0.00015 -0.00073 0.11606 D81 0.13210 -0.00000 -0.00063 -0.00012 -0.00075 0.13135 D82 -3.01068 -0.00000 -0.00061 -0.00012 -0.00073 -3.01141 D83 -3.13981 -0.00000 0.00001 -0.00001 0.00001 -3.13980 D84 0.01090 -0.00000 -0.00003 -0.00002 -0.00004 0.01086 D85 0.00297 -0.00000 -0.00000 -0.00000 -0.00001 0.00296 D86 -3.12952 -0.00000 -0.00004 -0.00001 -0.00006 -3.12957 D87 3.13891 0.00000 -0.00001 0.00000 -0.00000 3.13891 D88 -0.00061 0.00000 -0.00001 0.00001 -0.00001 -0.00062 D89 -0.00384 0.00000 0.00001 0.00000 0.00001 -0.00382 D90 3.13982 0.00000 0.00000 0.00000 0.00001 3.13983 D91 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D92 -3.13911 -0.00000 -0.00002 -0.00000 -0.00002 -3.13912 D93 3.13235 0.00000 0.00003 0.00001 0.00005 3.13240 D94 -0.00642 0.00000 0.00002 0.00001 0.00003 -0.00639 D95 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D96 3.14108 0.00000 -0.00001 0.00000 -0.00000 3.14107 D97 3.13729 0.00000 0.00002 0.00000 0.00002 3.13731 D98 -0.00332 0.00000 0.00001 0.00001 0.00001 -0.00331 D99 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00064 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 3.14125 -0.00000 0.00001 -0.00000 0.00001 3.14126 D102 -0.00061 0.00000 0.00002 -0.00000 0.00001 -0.00060 D103 0.00206 -0.00000 -0.00001 -0.00000 -0.00001 0.00205 D104 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14156 D105 -3.13926 -0.00000 -0.00001 -0.00000 -0.00001 -3.13928 D106 0.00025 -0.00000 -0.00001 -0.00000 -0.00001 0.00024 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002839 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-4.786769D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105745 5.330162 7.713615 2 9 0 -0.401495 7.450577 1.450149 3 9 0 2.947269 10.185609 4.789915 4 8 0 2.696457 5.918745 5.020130 5 1 0 1.758190 5.728841 4.898161 6 7 0 5.287563 6.051151 1.646603 7 7 0 4.956944 8.117280 2.506070 8 7 0 4.779422 7.167056 3.465582 9 7 0 1.876185 7.714677 8.751144 10 7 0 -0.043505 9.160665 15.980929 11 6 0 5.257436 7.398890 1.439883 12 6 0 4.980541 5.943542 2.926319 13 6 0 4.413821 7.529763 4.820222 14 6 0 2.897490 7.322191 5.118884 15 6 0 1.995001 8.116039 4.101072 16 6 0 1.162578 7.425156 3.211203 17 6 0 0.400671 8.144257 2.303831 18 6 0 0.383160 9.538857 2.283587 19 6 0 1.235270 10.200651 3.143848 20 6 0 2.029062 9.509064 4.008917 21 6 0 2.551523 7.830884 6.468029 22 6 0 2.178292 7.112722 7.589038 23 6 0 1.677290 5.495623 9.347087 24 6 0 1.606214 6.842414 9.734058 25 6 0 1.253879 7.323693 11.083630 26 6 0 1.103244 6.438532 12.161879 27 6 0 0.769643 6.907100 13.423960 28 6 0 0.579844 8.281133 13.630512 29 6 0 0.730149 9.175070 12.559779 30 6 0 1.064798 8.697167 11.302024 31 6 0 0.235183 8.768168 14.930138 32 1 0 5.467300 7.858425 0.486165 33 1 0 4.893372 5.031465 3.494515 34 1 0 1.128554 6.345459 3.162256 35 1 0 -0.330930 10.050748 1.644423 36 1 0 2.582027 8.904650 6.607032 37 1 0 1.487661 4.620832 9.949696 38 1 0 1.253096 5.374566 12.029106 39 1 0 0.657853 6.216734 14.250216 40 1 0 0.584066 10.235963 12.718821 41 1 0 1.181192 9.384572 10.474957 42 1 0 4.687438 8.570701 4.966111 43 1 0 4.975507 6.906205 5.517510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072017 0.000000 3 F 5.729882 5.463393 0.000000 4 O 2.819615 4.968761 4.280425 0.000000 5 H 2.864702 4.417850 4.613936 0.965031 0.000000 6 N 6.888572 5.861942 5.696589 4.255825 4.809676 7 N 6.558650 5.502029 3.678685 4.032847 4.653898 8 N 5.344951 5.566350 3.771247 2.883338 3.639860 9 N 2.610571 7.652588 4.789996 4.221219 4.336236 10 N 9.361651 14.635440 11.629017 11.754002 11.741007 11 C 7.319323 5.659176 4.932077 4.644094 5.195524 12 C 5.617729 5.780705 5.059873 3.098661 3.783887 13 C 4.305483 5.878004 3.034009 2.363193 3.209637 14 C 3.365660 4.935524 2.882682 1.421207 1.971164 15 C 4.563315 3.635027 2.380008 2.482904 2.527873 16 C 5.054728 2.355480 3.646581 2.809675 2.465373 17 C 6.331838 1.361409 4.102791 4.195452 3.795740 18 C 7.082769 2.381431 3.643436 5.093646 4.821092 19 C 6.735144 3.620845 2.375017 4.897982 4.831992 20 C 5.585149 4.085617 1.382308 3.789243 3.892841 21 C 2.829101 5.834729 2.918460 2.402851 2.740884 22 C 1.788380 6.667488 4.227180 2.879820 3.054902 23 C 1.696815 8.396715 6.661578 4.465455 4.455769 24 C 2.572670 8.545403 6.117184 4.925741 4.964780 25 C 4.007100 9.775495 7.118214 6.389127 6.407644 26 C 4.692606 10.864144 8.472713 7.335740 7.327633 27 C 6.072886 12.043217 9.488804 8.678353 8.663415 28 C 6.785741 12.248024 9.348149 9.176035 9.173693 29 C 6.337262 11.299485 8.142947 8.444899 8.463672 30 C 5.029610 10.038100 6.940225 7.060038 7.092335 31 C 8.209574 13.559185 10.591915 10.601195 10.592338 32 H 8.362308 5.961406 5.503509 5.656569 6.144781 33 H 5.065657 6.169858 5.659556 2.818013 3.505127 34 H 4.764515 2.548263 4.550137 2.468219 1.946799 35 H 8.065755 2.608373 4.545206 6.134649 5.799147 36 H 3.772046 6.132632 2.253036 3.383339 3.699284 37 H 2.425951 9.155254 7.727906 5.238930 5.178694 38 H 4.399142 10.906962 8.855633 7.176710 7.157584 39 H 6.753485 12.902957 10.511455 9.457230 9.429195 40 H 7.171784 11.649578 8.273743 9.075815 9.102496 41 H 4.991799 9.364422 6.006695 6.638006 6.693127 42 H 4.971419 6.286009 2.380580 3.316594 4.081823 43 H 3.942375 6.764016 3.923981 2.533087 3.481509 6 7 8 9 10 6 N 0.000000 7 N 2.262052 0.000000 8 N 2.193658 1.362022 0.000000 9 N 8.054770 6.975251 6.055233 0.000000 10 N 15.606482 14.410586 13.559831 7.618784 0.000000 11 C 1.363833 1.320278 2.094206 8.061459 15.577093 12 C 1.320423 2.214115 1.352124 6.833925 14.353179 13 C 3.608542 2.448563 1.449231 4.682514 12.128024 14 C 4.402809 3.420572 2.509809 3.793471 11.402345 15 C 4.596645 3.364096 3.009554 4.668874 12.098667 16 C 4.620754 3.920901 3.634953 5.593210 12.943435 17 C 5.356748 4.560839 4.634441 6.627936 13.722004 18 C 6.051695 4.794776 5.133193 6.883753 13.709203 19 C 5.990089 4.312546 4.676240 6.167059 12.942468 20 C 5.306177 3.573249 3.653039 5.072664 12.155081 21 C 5.822329 4.643834 3.797221 2.383737 9.949762 22 C 6.790216 5.879338 4.875625 1.343171 8.919321 23 C 8.522918 8.026751 6.856311 2.306275 7.771842 24 C 8.921063 8.068240 7.033380 1.341584 6.864346 25 C 10.341540 9.376407 8.395751 2.445531 5.388989 26 C 11.323852 10.531090 9.469457 3.722781 4.828062 27 C 12.643195 11.755779 10.738491 4.869478 3.503977 28 C 13.067116 11.955713 11.054566 5.080315 2.585846 29 C 12.232183 10.957271 10.155449 4.236961 3.507566 30 C 10.865556 9.636072 8.806219 2.851425 4.830664 31 C 14.469313 13.306996 12.435823 6.479405 1.155804 32 H 2.155264 2.099401 3.134979 9.012583 16.497046 33 H 2.147074 3.240883 2.138824 6.628362 14.047546 34 H 4.436347 4.269251 3.754446 5.802532 13.176399 35 H 6.896683 5.695818 6.143939 7.799619 14.366985 36 H 6.329948 4.803965 4.209096 2.551757 9.738013 37 H 9.242642 8.925730 7.704718 3.340562 7.702618 38 H 11.159349 10.579659 9.433023 4.075462 5.624289 39 H 13.428056 12.649871 11.584419 5.828203 3.486259 40 H 12.736937 11.309782 10.613277 4.875338 3.491627 41 H 10.291444 8.908732 8.185107 2.498619 5.644975 42 H 4.210394 2.515954 2.056761 4.791910 12.002337 43 H 3.976484 3.245893 2.077716 4.551463 11.821853 11 12 13 14 15 11 C 0.000000 12 C 2.098618 0.000000 13 C 3.486474 2.534588 0.000000 14 C 4.371529 3.323720 1.559341 0.000000 15 C 4.270797 3.874692 2.590673 1.574999 0.000000 16 C 4.461628 4.105263 3.629113 2.580652 1.400754 17 C 4.989002 5.119165 4.776526 3.851548 2.402657 18 C 5.389792 5.871568 5.168869 4.390259 2.815261 19 C 5.189526 5.674271 4.477394 3.866429 2.416418 20 C 4.634131 4.753546 3.203580 2.601655 1.396485 21 C 5.726328 4.691044 2.504814 1.482786 2.448166 22 C 6.882959 5.564219 3.582995 2.581237 3.634026 23 C 8.886154 7.234525 5.667348 4.764760 5.872665 24 C 9.079341 7.651103 5.700956 4.816370 5.788248 25 C 10.442029 9.073839 7.018403 6.187055 7.066342 26 C 11.538665 10.028659 8.127154 7.321472 8.281659 27 C 12.806257 11.351677 9.364403 8.583375 9.480468 28 C 13.087003 11.807210 9.637694 8.873493 9.635360 29 C 12.136853 11.014179 8.727955 7.968528 8.618069 30 C 10.794700 9.647172 7.388677 6.593978 7.284003 31 C 14.459769 13.213198 11.009317 10.268371 10.990491 32 H 1.079257 3.139756 4.472347 5.324806 5.019042 33 H 3.155749 1.078114 2.868616 3.445220 4.275870 34 H 4.596080 3.880079 3.865800 2.812745 2.183360 35 H 6.189024 6.835505 6.241291 5.471708 3.897200 36 H 6.010371 5.297988 2.904905 2.195057 2.691903 37 H 9.713172 7.954722 6.582993 5.711542 6.832296 38 H 11.500620 9.852832 8.161070 7.365354 8.421390 39 H 13.662294 12.123980 10.235044 9.466744 10.411554 40 H 12.534106 11.560578 9.185772 8.461740 8.986124 41 H 10.108969 9.124564 6.772461 5.990544 6.549647 42 H 3.759298 3.338956 1.086141 2.187700 2.864302 43 H 4.116948 2.764239 1.091113 2.156409 3.514742 16 17 18 19 20 16 C 0.000000 17 C 1.385977 0.000000 18 C 2.436328 1.394857 0.000000 19 C 2.777263 2.372960 1.379896 0.000000 20 C 2.393702 2.724275 2.384668 1.362623 0.000000 21 C 3.563803 4.697330 5.012836 4.289347 3.022662 22 C 4.504967 5.670751 6.103806 5.494025 4.310684 23 C 6.452681 7.632331 8.241089 7.798259 6.687863 24 C 6.563843 7.639137 8.017244 7.405824 6.329856 25 C 7.873609 8.859241 9.116241 8.444961 7.445020 26 C 9.005084 10.029168 10.378400 9.772198 8.761056 27 C 10.233434 11.194819 11.453533 10.804859 9.848827 28 C 10.470638 11.328925 11.418112 10.681024 9.807301 29 C 9.520769 10.312885 10.288482 9.485079 8.655401 30 C 8.190785 9.039594 9.083242 8.297311 7.401243 31 C 11.832040 12.642796 12.670876 11.915067 11.092339 32 H 5.113139 5.390393 5.648279 5.519002 5.191905 33 H 4.441716 5.593886 6.490373 6.342331 5.340204 34 H 1.081342 2.121881 3.394917 3.856713 3.396490 35 H 3.402807 2.145872 1.086502 2.173413 3.384347 36 H 3.966785 4.884061 4.891770 3.935355 2.724205 37 H 7.305970 8.488541 9.174755 8.804411 7.712379 38 H 9.053646 10.147846 10.633591 10.111341 9.056469 39 H 11.116422 12.103620 12.422245 11.813400 10.844531 40 H 9.931269 10.624542 10.460422 9.597157 8.858828 41 H 7.523415 8.301500 8.231598 7.376590 6.522581 42 H 4.100806 5.064184 5.163339 4.230230 2.977199 43 H 4.486289 5.726223 6.203126 5.520600 4.210970 21 22 23 24 25 21 C 0.000000 22 C 1.382650 0.000000 23 C 3.808766 2.440644 0.000000 24 C 3.540852 2.236393 1.403084 0.000000 25 C 4.821296 3.620942 2.556697 1.475504 0.000000 26 C 6.037888 4.745644 3.023518 2.512053 1.403148 27 C 7.239713 6.006070 4.408739 3.784099 2.425939 28 C 7.442541 6.357643 5.226010 4.278516 2.803145 29 C 6.498743 5.573029 4.975620 3.767421 2.425057 30 C 5.131112 4.187673 3.800896 2.488324 1.403523 31 C 8.823334 7.772253 6.630210 5.708546 4.233187 32 H 6.654713 7.862853 9.922850 10.072925 11.416879 33 H 4.707736 5.335579 6.694118 7.281267 8.723238 34 H 3.893516 4.613788 6.267014 6.607852 7.982532 35 H 6.041812 7.089896 9.171321 8.915611 9.952239 36 H 1.083155 2.082869 4.466308 3.870829 4.929840 37 H 4.853684 3.501313 1.079054 2.235169 2.940395 38 H 6.216509 4.857095 2.718055 2.747091 2.166339 39 H 8.170306 6.890996 5.059637 4.656881 3.407033 40 H 6.980523 6.213764 5.918999 4.633548 3.406437 41 H 4.510790 3.805790 4.079476 2.681817 2.150113 42 H 2.713894 3.911684 6.140851 5.934159 7.125195 43 H 2.763008 3.486874 5.247250 5.397730 6.708688 26 27 28 29 30 26 C 0.000000 27 C 1.386973 0.000000 28 C 2.413713 1.402374 0.000000 29 C 2.790370 2.427355 1.402920 0.000000 30 C 2.417077 2.791785 2.414564 1.386480 0.000000 31 C 3.720752 2.453119 1.430042 2.455435 3.722433 32 H 12.545253 13.797085 14.029960 13.036346 11.707619 33 H 9.563895 10.914074 11.485003 10.801892 9.436765 34 H 9.000140 10.283327 10.659846 9.822365 8.472923 35 H 11.212574 12.241375 12.150200 11.001713 9.851370 36 H 6.254987 7.331128 7.329856 6.240013 4.938419 37 H 2.888869 4.220555 5.269757 5.303531 4.315566 38 H 1.082639 2.127911 3.386134 3.872843 3.406432 39 H 2.146793 1.082498 2.156817 3.408014 3.874272 40 H 3.873011 3.407783 2.156979 1.082650 2.146232 41 H 3.395723 3.873481 3.396576 2.143318 1.081718 42 H 8.316951 9.468469 9.593124 8.584241 7.299542 43 H 7.704594 8.955514 9.329152 8.530202 7.208453 31 32 33 34 35 31 C 0.000000 32 H 15.389316 0.000000 33 H 12.900974 4.167886 0.000000 34 H 12.047849 5.317448 4.001354 0.000000 35 H 13.359480 6.306133 7.477256 4.261815 0.000000 36 H 8.648722 6.847219 5.480113 4.530841 5.867396 37 H 6.601053 10.764663 7.310051 7.012321 10.088053 38 H 4.579156 12.536689 9.284856 8.920716 11.498584 39 H 2.674091 14.672254 11.620223 11.098693 13.213000 40 H 2.676950 13.384190 11.434366 10.332494 11.113676 41 H 4.596033 10.976148 9.025319 7.919254 8.983798 42 H 10.915283 4.602764 3.838514 4.568507 6.197432 43 H 10.702109 5.144222 2.759330 4.545405 7.283352 36 37 38 39 40 36 H 0.000000 37 H 5.542755 0.000000 38 H 6.605031 2.224203 0.000000 39 H 8.327400 4.661540 2.448855 0.000000 40 H 6.566446 6.325681 4.955451 4.301723 0.000000 41 H 4.141679 4.802400 4.301243 4.955972 2.473126 42 H 2.690149 7.118719 8.479144 10.391022 8.928342 43 H 3.302966 6.085415 7.655269 9.766148 9.068127 41 42 43 41 H 0.000000 42 H 6.580542 0.000000 43 H 6.716800 1.776956 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): 0.3073920 0.0579710 0.0548155 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 2788.1310213056 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000691 -0.000384 0.000213 Rot= 1.000000 0.000007 -0.000002 -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 3.55D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2882 1389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2878 1386. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550775 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 -0.000005064 -0.000005217 0.000006754 2 9 0.000003121 0.000001743 0.000002754 3 9 0.000007179 0.000004632 0.000006121 4 8 -0.000002648 -0.000014154 -0.000002448 5 1 -0.000000426 0.000001060 -0.000001292 6 7 0.000002969 -0.000004216 -0.000000442 7 7 0.000004730 -0.000000014 -0.000005011 8 7 -0.000001598 -0.000003385 -0.000000887 9 7 0.000002065 -0.000004564 -0.000008957 10 7 0.000001535 0.000000086 0.000003662 11 6 -0.000006267 0.000009691 0.000000242 12 6 -0.000001690 0.000000246 -0.000002897 13 6 -0.000002756 -0.000002492 0.000007044 14 6 -0.000002889 0.000025863 -0.000012434 15 6 0.000009518 -0.000023065 0.000013931 16 6 0.000003268 0.000011383 -0.000002423 17 6 -0.000006783 -0.000005501 -0.000007070 18 6 -0.000001642 0.000004575 0.000000633 19 6 0.000007262 -0.000000576 0.000009149 20 6 -0.000016271 0.000006140 -0.000015947 21 6 -0.000002093 -0.000004415 0.000001854 22 6 0.000004856 0.000011851 0.000004816 23 6 0.000005887 0.000000531 -0.000007760 24 6 -0.000004343 -0.000001370 0.000008671 25 6 0.000000136 0.000001322 0.000000737 26 6 0.000001891 -0.000004225 -0.000005407 27 6 -0.000000585 0.000001524 0.000006673 28 6 0.000002280 -0.000004177 -0.000001099 29 6 0.000000166 0.000003566 0.000001237 30 6 0.000003176 -0.000003585 -0.000001384 31 6 0.000000180 -0.000002848 -0.000002380 32 1 -0.000000766 0.000000100 -0.000000598 33 1 -0.000001226 0.000002124 0.000001721 34 1 -0.000002391 -0.000000314 0.000003444 35 1 -0.000001804 -0.000001464 0.000001212 36 1 -0.000002189 0.000000649 -0.000000386 37 1 0.000000832 -0.000000865 -0.000001031 38 1 -0.000000573 0.000000977 0.000000291 39 1 0.000001157 -0.000000234 -0.000000975 40 1 0.000001148 -0.000002349 0.000000673 41 1 0.000000160 -0.000000412 0.000000522 42 1 0.000000727 0.000000122 -0.000001192 43 1 -0.000000245 0.000001254 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025863 RMS 0.000005667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014070 RMS 0.000002424 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.05D-10 DEPred=-4.79D-09 R= 8.46D-02 Trust test= 8.46D-02 RLast= 1.57D-03 DXMaxT set to 5.18D-02 ITU= -1 0 0 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00099 0.00212 0.00453 0.00848 0.01074 Eigenvalues --- 0.01194 0.01467 0.01527 0.01614 0.01758 Eigenvalues --- 0.01769 0.01811 0.01969 0.02049 0.02051 Eigenvalues --- 0.02114 0.02117 0.02124 0.02154 0.02157 Eigenvalues --- 0.02183 0.02187 0.02192 0.02237 0.02273 Eigenvalues --- 0.02295 0.02339 0.02347 0.02432 0.02456 Eigenvalues --- 0.02493 0.02510 0.03422 0.04292 0.04742 Eigenvalues --- 0.04974 0.05418 0.06457 0.06645 0.07845 Eigenvalues --- 0.07883 0.08474 0.09554 0.13005 0.13273 Eigenvalues --- 0.15712 0.15859 0.15973 0.15993 0.16001 Eigenvalues --- 0.16005 0.16007 0.16018 0.16040 0.16268 Eigenvalues --- 0.16490 0.17565 0.19534 0.20803 0.22056 Eigenvalues --- 0.22175 0.22979 0.23559 0.23701 0.23790 Eigenvalues --- 0.24034 0.24195 0.24606 0.24957 0.25022 Eigenvalues --- 0.25079 0.25137 0.25752 0.25808 0.26509 Eigenvalues --- 0.27090 0.27944 0.29564 0.32194 0.33898 Eigenvalues --- 0.34592 0.34792 0.35171 0.35224 0.35431 Eigenvalues --- 0.35533 0.35548 0.35613 0.35707 0.35809 Eigenvalues --- 0.35858 0.36082 0.36268 0.36550 0.37208 Eigenvalues --- 0.38718 0.40800 0.41501 0.41664 0.42081 Eigenvalues --- 0.42381 0.43453 0.44037 0.44779 0.45247 Eigenvalues --- 0.45810 0.46144 0.46458 0.46576 0.47273 Eigenvalues --- 0.48799 0.49272 0.50415 0.51263 0.52001 Eigenvalues --- 0.53080 0.53219 0.54290 0.54643 0.56331 Eigenvalues --- 0.61385 0.71471 1.30945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.60718528D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90366 -0.90366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039316 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37955 0.00001 0.00001 0.00001 0.00003 3.37958 R2 3.20652 -0.00001 0.00002 -0.00001 0.00001 3.20652 R3 2.57269 -0.00000 -0.00001 -0.00001 -0.00001 2.57268 R4 2.61218 0.00001 0.00002 0.00002 0.00003 2.61222 R5 1.82364 0.00000 -0.00000 0.00000 -0.00000 1.82364 R6 2.68569 0.00001 -0.00001 0.00002 0.00001 2.68570 R7 2.57727 0.00001 -0.00001 0.00001 0.00000 2.57727 R8 2.49524 0.00000 -0.00001 -0.00000 -0.00001 2.49523 R9 2.57385 0.00000 -0.00000 0.00000 0.00000 2.57385 R10 2.49496 -0.00000 0.00000 -0.00000 -0.00000 2.49496 R11 2.55514 -0.00000 0.00001 -0.00000 0.00001 2.55515 R12 2.73865 0.00000 -0.00001 0.00001 -0.00001 2.73864 R13 2.53823 -0.00001 -0.00001 -0.00000 -0.00001 2.53821 R14 2.53523 0.00000 0.00000 0.00000 0.00000 2.53523 R15 2.18415 0.00000 0.00000 0.00000 0.00000 2.18415 R16 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R17 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R18 2.94673 -0.00000 -0.00002 0.00000 -0.00002 2.94671 R19 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 R20 2.06190 -0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.97632 -0.00001 0.00004 -0.00004 -0.00000 2.97631 R22 2.80206 0.00000 0.00001 0.00001 0.00002 2.80208 R23 2.64704 -0.00000 0.00000 -0.00001 -0.00000 2.64704 R24 2.63897 0.00001 -0.00000 0.00001 0.00001 2.63899 R25 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R26 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R27 2.63590 0.00000 0.00001 0.00000 0.00002 2.63591 R28 2.60762 0.00000 -0.00001 0.00000 -0.00000 2.60762 R29 2.05319 -0.00000 -0.00000 -0.00000 -0.00000 2.05319 R30 2.57498 -0.00001 -0.00001 -0.00001 -0.00002 2.57496 R31 2.61283 0.00000 0.00000 0.00000 0.00000 2.61283 R32 2.04687 0.00000 -0.00000 0.00000 -0.00000 2.04686 R33 2.65144 0.00000 -0.00001 0.00000 -0.00001 2.65144 R34 2.03912 -0.00000 -0.00000 -0.00000 -0.00000 2.03911 R35 2.78830 -0.00000 0.00001 -0.00000 0.00001 2.78831 R36 2.65156 -0.00000 0.00000 0.00000 0.00000 2.65157 R37 2.65227 -0.00000 0.00001 -0.00000 0.00001 2.65228 R38 2.62100 0.00000 -0.00001 0.00000 -0.00000 2.62100 R39 2.04589 -0.00000 -0.00000 -0.00000 -0.00001 2.04588 R40 2.65010 -0.00000 0.00001 -0.00000 0.00000 2.65011 R41 2.04563 -0.00000 -0.00000 -0.00000 -0.00000 2.04562 R42 2.65113 0.00000 0.00000 0.00000 0.00000 2.65114 R43 2.70239 0.00000 -0.00001 0.00000 -0.00001 2.70238 R44 2.62007 0.00000 -0.00001 0.00000 -0.00001 2.62006 R45 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04591 R46 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 A1 1.55090 0.00000 -0.00001 0.00000 -0.00000 1.55090 A2 1.91839 -0.00000 -0.00000 -0.00001 -0.00001 1.91838 A3 1.79497 -0.00000 -0.00000 -0.00000 -0.00000 1.79496 A4 1.79154 0.00000 -0.00000 -0.00000 -0.00000 1.79153 A5 1.90810 -0.00000 -0.00001 0.00000 -0.00000 1.90810 A6 2.11387 0.00000 -0.00001 0.00000 -0.00001 2.11386 A7 2.26112 -0.00000 0.00002 -0.00000 0.00001 2.26114 A8 1.96900 0.00000 0.00000 0.00001 0.00001 1.96902 A9 2.00460 -0.00000 0.00001 0.00000 0.00001 2.00461 A10 2.15365 -0.00000 0.00000 -0.00000 0.00000 2.15365 A11 2.12491 0.00000 -0.00001 0.00000 -0.00001 2.12490 A12 1.92556 0.00000 0.00001 -0.00000 0.00000 1.92557 A13 2.21246 0.00000 -0.00000 0.00001 0.00001 2.21246 A14 2.14517 -0.00000 -0.00000 -0.00001 -0.00001 2.14515 A15 1.97254 -0.00000 0.00000 -0.00000 0.00000 1.97255 A16 1.87744 -0.00000 0.00001 -0.00000 0.00001 1.87745 A17 1.90123 0.00000 0.00000 -0.00000 0.00000 1.90123 A18 1.92497 0.00000 0.00000 0.00001 0.00001 1.92498 A19 1.87770 -0.00000 -0.00000 -0.00000 -0.00000 1.87770 A20 1.90941 -0.00000 -0.00002 -0.00000 -0.00002 1.90940 A21 1.82936 -0.00000 -0.00000 -0.00001 -0.00001 1.82935 A22 1.95172 -0.00000 0.00002 -0.00003 -0.00002 1.95170 A23 1.94873 0.00000 0.00000 0.00001 0.00001 1.94874 A24 1.94587 0.00000 0.00001 0.00002 0.00003 1.94590 A25 1.93423 -0.00000 0.00003 -0.00000 0.00003 1.93426 A26 1.85602 0.00000 -0.00005 0.00002 -0.00004 1.85599 A27 2.09724 0.00000 -0.00001 -0.00000 -0.00001 2.09723 A28 2.13111 0.00000 0.00000 0.00002 0.00002 2.13113 A29 2.05395 -0.00001 0.00000 -0.00001 -0.00001 2.05394 A30 2.07909 0.00001 -0.00000 0.00001 0.00001 2.07910 A31 2.14115 -0.00000 -0.00001 -0.00001 -0.00002 2.14113 A32 2.06136 -0.00000 0.00000 0.00000 0.00001 2.06137 A33 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06016 A34 2.08626 0.00000 0.00000 0.00001 0.00001 2.08627 A35 2.13548 -0.00000 -0.00000 -0.00001 -0.00001 2.13547 A36 2.05184 -0.00000 -0.00001 0.00000 -0.00001 2.05184 A37 2.08041 -0.00000 0.00001 -0.00001 -0.00000 2.08041 A38 2.14915 0.00000 0.00000 0.00001 0.00001 2.14916 A39 2.10843 -0.00000 0.00001 -0.00000 0.00001 2.10844 A40 2.05684 -0.00000 0.00001 -0.00000 0.00000 2.05685 A41 2.09122 -0.00000 -0.00000 -0.00000 -0.00001 2.09121 A42 2.13408 0.00000 -0.00000 0.00001 0.00000 2.13409 A43 2.24271 0.00001 -0.00002 0.00002 0.00000 2.24272 A44 2.03788 -0.00000 0.00000 -0.00001 -0.00001 2.03788 A45 2.00255 -0.00000 0.00001 -0.00001 0.00000 2.00255 A46 1.95768 -0.00000 0.00000 -0.00001 -0.00001 1.95768 A47 2.19586 0.00000 -0.00000 0.00001 0.00000 2.19586 A48 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A49 1.95185 0.00000 0.00000 0.00000 0.00001 1.95185 A50 2.09779 -0.00000 -0.00001 -0.00000 -0.00001 2.09778 A51 2.23350 -0.00000 0.00001 -0.00000 0.00001 2.23350 A52 1.99526 -0.00000 0.00000 -0.00001 -0.00000 1.99525 A53 2.10145 0.00000 0.00000 0.00000 0.00000 2.10146 A54 2.18640 0.00000 -0.00001 0.00001 0.00000 2.18640 A55 2.12085 0.00000 0.00001 0.00000 0.00001 2.12086 A56 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08712 A57 2.07521 0.00000 -0.00001 0.00000 -0.00001 2.07521 A58 2.10826 -0.00000 0.00000 -0.00000 0.00000 2.10826 A59 2.10698 0.00000 0.00001 0.00000 0.00001 2.10699 A60 2.06792 -0.00000 -0.00001 -0.00000 -0.00002 2.06790 A61 2.09161 -0.00000 0.00000 -0.00000 0.00000 2.09161 A62 2.09895 0.00000 -0.00000 0.00000 -0.00000 2.09894 A63 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A64 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A65 2.09459 -0.00000 -0.00000 -0.00000 -0.00000 2.09459 A66 2.09719 -0.00000 0.00000 -0.00000 0.00000 2.09720 A67 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A68 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A69 2.09855 0.00000 -0.00001 0.00000 -0.00000 2.09854 A70 2.10712 0.00000 0.00000 0.00000 0.00000 2.10713 A71 2.08105 0.00000 -0.00000 0.00000 -0.00000 2.08105 A72 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A73 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 A74 3.14143 0.00000 -0.00002 0.00004 0.00002 3.14145 D1 -0.00625 -0.00000 0.00003 -0.00006 -0.00003 -0.00628 D2 3.08923 0.00000 -0.00001 -0.00003 -0.00004 3.08919 D3 -0.00103 0.00000 -0.00003 0.00007 0.00004 -0.00099 D4 3.13042 0.00000 0.00006 0.00002 0.00008 3.13050 D5 -2.81310 -0.00000 -0.00011 0.00005 -0.00006 -2.81315 D6 -0.70233 0.00000 -0.00009 0.00005 -0.00004 -0.70236 D7 1.37496 0.00000 -0.00014 0.00006 -0.00009 1.37488 D8 0.00301 0.00000 -0.00009 0.00012 0.00003 0.00304 D9 3.13752 -0.00000 0.00001 -0.00001 -0.00000 3.13752 D10 -0.00328 -0.00000 0.00006 -0.00007 -0.00001 -0.00329 D11 3.13862 -0.00000 0.00003 -0.00004 -0.00001 3.13862 D12 -0.00069 0.00000 -0.00004 0.00007 0.00003 -0.00066 D13 -3.12922 0.00000 -0.00005 0.00005 -0.00000 -3.12923 D14 -0.00146 -0.00000 0.00008 -0.00012 -0.00004 -0.00150 D15 -3.13610 0.00000 -0.00001 0.00000 -0.00001 -3.13610 D16 0.00265 0.00000 -0.00001 -0.00000 -0.00001 0.00264 D17 -3.13924 -0.00000 0.00002 -0.00003 -0.00002 -3.13926 D18 3.12974 0.00000 0.00000 0.00002 0.00002 3.12976 D19 -0.01215 -0.00000 0.00003 -0.00001 0.00002 -0.01213 D20 1.76552 0.00000 0.00000 0.00004 0.00004 1.76557 D21 -0.36362 -0.00000 -0.00001 0.00003 0.00002 -0.36359 D22 -2.43162 0.00000 0.00000 0.00004 0.00004 -2.43158 D23 -1.36008 0.00000 -0.00001 0.00002 0.00001 -1.36008 D24 2.79396 -0.00000 -0.00002 0.00001 -0.00001 2.79395 D25 0.72596 0.00000 -0.00001 0.00001 0.00000 0.72596 D26 0.01216 0.00000 -0.00002 0.00004 0.00001 0.01217 D27 -3.08535 -0.00000 0.00001 0.00001 0.00002 -3.08533 D28 -0.01325 0.00000 -0.00000 0.00002 0.00002 -0.01323 D29 3.14100 -0.00000 -0.00001 -0.00001 -0.00002 3.14098 D30 1.13402 -0.00000 0.00008 -0.00012 -0.00005 1.13397 D31 -0.98061 0.00000 0.00005 -0.00009 -0.00003 -0.98064 D32 -3.04440 -0.00000 0.00009 -0.00012 -0.00003 -3.04443 D33 -3.04693 -0.00000 0.00010 -0.00012 -0.00003 -3.04696 D34 1.12163 0.00000 0.00007 -0.00009 -0.00002 1.12161 D35 -0.94217 -0.00000 0.00011 -0.00012 -0.00001 -0.94218 D36 -0.96552 -0.00000 0.00007 -0.00012 -0.00004 -0.96556 D37 -3.08015 0.00000 0.00005 -0.00008 -0.00003 -3.08018 D38 1.13924 -0.00000 0.00009 -0.00011 -0.00002 1.13922 D39 -0.03759 0.00000 0.00003 0.00001 0.00004 -0.03755 D40 -3.13269 0.00000 0.00003 -0.00001 0.00001 -3.13268 D41 2.00410 0.00000 0.00004 -0.00001 0.00003 2.00414 D42 -1.09100 0.00000 0.00005 -0.00004 0.00001 -1.09099 D43 -2.16894 -0.00000 0.00005 0.00001 0.00006 -2.16888 D44 1.01914 -0.00000 0.00005 -0.00002 0.00003 1.01918 D45 0.08991 0.00000 -0.00006 0.00011 0.00005 0.08997 D46 -3.04113 0.00000 -0.00001 0.00008 0.00007 -3.04106 D47 -1.94243 0.00000 -0.00008 0.00012 0.00004 -1.94238 D48 1.20972 0.00000 -0.00003 0.00009 0.00006 1.20978 D49 2.22316 -0.00000 -0.00007 0.00009 0.00001 2.22317 D50 -0.90789 -0.00000 -0.00002 0.00006 0.00003 -0.90785 D51 -3.11577 -0.00000 0.00002 -0.00002 0.00000 -3.11577 D52 -0.03605 0.00000 -0.00001 0.00002 0.00001 -0.03604 D53 -0.01865 -0.00000 0.00002 0.00001 0.00003 -0.01862 D54 3.06107 0.00000 -0.00001 0.00005 0.00004 3.06111 D55 0.06680 0.00000 -0.00001 0.00001 -0.00000 0.06679 D56 -3.12392 0.00000 -0.00004 0.00004 0.00000 -3.12392 D57 -3.02941 0.00000 -0.00001 -0.00002 -0.00003 -3.02943 D58 0.06307 0.00000 -0.00003 0.00001 -0.00002 0.06304 D59 -3.14053 -0.00000 0.00002 -0.00001 0.00001 -3.14052 D60 -0.05369 -0.00000 -0.00000 -0.00002 -0.00002 -0.05371 D61 0.06010 -0.00000 0.00005 -0.00005 -0.00000 0.06010 D62 -3.13624 -0.00000 0.00003 -0.00006 -0.00003 -3.13628 D63 -3.11548 0.00000 -0.00002 0.00000 -0.00001 -3.11550 D64 0.08821 0.00000 -0.00001 0.00001 0.00000 0.08821 D65 0.08165 0.00000 0.00001 0.00001 0.00002 0.08167 D66 -2.99784 0.00000 0.00001 0.00002 0.00003 -2.99781 D67 -0.03684 -0.00000 -0.00002 0.00001 -0.00002 -0.03686 D68 3.04001 -0.00000 -0.00003 -0.00001 -0.00003 3.03998 D69 3.05645 -0.00000 0.00001 0.00001 0.00002 3.05647 D70 -0.03508 -0.00000 0.00004 -0.00002 0.00002 -0.03507 D71 0.06417 -0.00000 0.00013 -0.00007 0.00006 0.06423 D72 -3.12777 -0.00000 0.00008 -0.00003 0.00005 -3.12772 D73 -3.08780 -0.00000 0.00008 -0.00004 0.00004 -3.08776 D74 0.00345 -0.00000 0.00004 -0.00000 0.00003 0.00348 D75 0.00827 -0.00000 0.00003 -0.00007 -0.00004 0.00822 D76 3.13649 -0.00000 0.00003 -0.00003 -0.00000 3.13649 D77 -3.12220 -0.00000 -0.00008 -0.00001 -0.00009 -3.12229 D78 0.00602 0.00000 -0.00007 0.00002 -0.00005 0.00597 D79 -3.02437 -0.00000 -0.00067 -0.00005 -0.00072 -3.02508 D80 0.11606 -0.00000 -0.00066 -0.00006 -0.00071 0.11534 D81 0.13135 -0.00000 -0.00068 -0.00009 -0.00076 0.13059 D82 -3.01141 -0.00000 -0.00066 -0.00010 -0.00076 -3.01217 D83 -3.13980 -0.00000 0.00001 -0.00001 -0.00000 -3.13980 D84 0.01086 -0.00000 -0.00004 -0.00001 -0.00005 0.01080 D85 0.00296 -0.00000 -0.00001 0.00000 -0.00001 0.00295 D86 -3.12957 -0.00000 -0.00005 -0.00001 -0.00006 -3.12963 D87 3.13891 0.00000 -0.00000 0.00001 0.00001 3.13892 D88 -0.00062 0.00000 -0.00001 0.00001 0.00000 -0.00062 D89 -0.00382 0.00000 0.00001 -0.00000 0.00001 -0.00381 D90 3.13983 0.00000 0.00001 0.00000 0.00001 3.13984 D91 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D92 -3.13912 -0.00000 -0.00002 -0.00000 -0.00002 -3.13914 D93 3.13240 0.00000 0.00004 0.00001 0.00005 3.13245 D94 -0.00639 0.00000 0.00003 0.00001 0.00003 -0.00636 D95 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D96 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13731 0.00000 0.00002 0.00000 0.00002 3.13733 D98 -0.00331 0.00000 0.00001 0.00000 0.00001 -0.00329 D99 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D100 -3.14122 -0.00000 0.00001 -0.00000 0.00001 -3.14121 D101 3.14126 -0.00000 0.00001 -0.00000 0.00001 3.14127 D102 -0.00060 0.00000 0.00001 -0.00000 0.00001 -0.00059 D103 0.00205 -0.00000 -0.00001 0.00000 -0.00001 0.00204 D104 3.14156 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D105 -3.13928 -0.00000 -0.00001 0.00000 -0.00001 -3.13929 D106 0.00024 -0.00000 -0.00001 -0.00000 -0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002427 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-3.846689D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106089 5.330150 7.713677 2 9 0 -0.401653 7.450324 1.450321 3 9 0 2.947097 10.185689 4.789851 4 8 0 2.696591 5.918766 5.020088 5 1 0 1.758326 5.728813 4.898182 6 7 0 5.287667 6.051226 1.646595 7 7 0 4.956958 8.117364 2.506019 8 7 0 4.779454 7.167149 3.465546 9 7 0 1.876157 7.714672 8.751110 10 7 0 -0.043652 9.160687 15.980863 11 6 0 5.257467 7.398960 1.439847 12 6 0 4.980639 5.943631 2.926306 13 6 0 4.413845 7.529880 4.820174 14 6 0 2.897538 7.322231 5.118857 15 6 0 1.994955 8.116013 4.101081 16 6 0 1.162523 7.425059 3.211278 17 6 0 0.400521 8.144081 2.303922 18 6 0 0.382908 9.538687 2.283655 19 6 0 1.235025 10.200548 3.143856 20 6 0 2.028901 9.509044 4.008895 21 6 0 2.551524 7.830911 6.468006 22 6 0 2.178371 7.112730 7.589032 23 6 0 1.677631 5.495616 9.347151 24 6 0 1.606313 6.842408 9.734062 25 6 0 1.253912 7.323687 11.083620 26 6 0 1.102571 6.438465 12.161723 27 6 0 0.768920 6.907040 13.423787 28 6 0 0.579780 8.281145 13.630476 29 6 0 0.730790 9.175143 12.559892 30 6 0 1.065478 8.697231 11.302154 31 6 0 0.235066 8.768182 14.930082 32 1 0 5.467316 7.858488 0.486124 33 1 0 4.893507 5.031569 3.494527 34 1 0 1.128563 6.345358 3.162385 35 1 0 -0.331266 10.050514 1.644538 36 1 0 2.581901 8.904682 6.606983 37 1 0 1.488215 4.620815 9.949809 38 1 0 1.251856 5.374436 12.028851 39 1 0 0.656569 6.216620 14.249919 40 1 0 0.585222 10.236091 12.719035 41 1 0 1.182408 9.384684 10.475205 42 1 0 4.687419 8.570832 4.966038 43 1 0 4.975572 6.906376 5.517479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072025 0.000000 3 F 5.729949 5.463406 0.000000 4 O 2.819678 4.968704 4.280467 0.000000 5 H 2.864766 4.417788 4.613963 0.965030 0.000000 6 N 6.888533 5.862112 5.696675 4.255782 4.809680 7 N 6.558638 5.502195 3.678777 4.032821 4.653909 8 N 5.344910 5.566434 3.771326 2.883294 3.639845 9 N 2.610571 7.652439 4.790033 4.221245 4.336193 10 N 9.361664 14.635237 11.629013 11.754044 11.740983 11 C 7.319296 5.659362 4.932159 4.644048 5.195523 12 C 5.617680 5.780806 5.059955 3.098616 3.783880 13 C 4.305452 5.878032 3.034072 2.363180 3.209628 14 C 3.365690 4.935507 2.882724 1.421214 1.971163 15 C 4.563358 3.635024 2.380029 2.482894 2.527862 16 C 5.054756 2.355474 3.646597 2.809640 2.465335 17 C 6.331873 1.361403 4.102810 4.195417 3.795700 18 C 7.082816 2.381437 3.643445 5.093626 4.821065 19 C 6.735191 3.620844 2.375018 4.897967 4.831968 20 C 5.585206 4.085612 1.382325 3.789251 3.892838 21 C 2.829119 5.834661 2.918503 2.402876 2.740863 22 C 1.788394 6.667404 4.227225 2.879857 3.054888 23 C 1.696818 8.396680 6.661630 4.465513 4.455808 24 C 2.572675 8.545283 6.117226 4.925786 4.964770 25 C 4.007108 9.775346 7.118249 6.389174 6.407629 26 C 4.692603 10.863732 8.472807 7.335798 7.327526 27 C 6.072887 12.042811 9.488880 8.678407 8.663318 28 C 6.785757 12.247843 9.348162 9.176083 9.173676 29 C 6.337288 11.299558 8.142896 8.444939 8.463735 30 C 5.029640 10.038221 6.940180 7.060082 7.092419 31 C 8.209585 13.558987 10.591917 10.601238 10.592313 32 H 8.362289 5.961633 5.503584 5.656525 6.144785 33 H 5.065578 6.169917 5.659623 2.817960 3.505105 34 H 4.764501 2.548269 4.550148 2.468148 1.946721 35 H 8.065791 2.608384 4.545208 6.134623 5.799111 36 H 3.772061 6.132530 2.253069 3.383354 3.699246 37 H 2.425945 9.155273 7.727957 5.238988 5.178760 38 H 4.399136 10.906361 8.855796 7.176790 7.157411 39 H 6.753473 12.902387 10.511561 9.457282 9.429041 40 H 7.171813 11.649822 8.273630 9.075844 9.102608 41 H 4.991840 9.364804 6.006579 6.638045 6.693300 42 H 4.971399 6.286053 2.380657 3.316591 4.081821 43 H 3.942298 6.764038 3.924035 2.533087 3.481502 6 7 8 9 10 6 N 0.000000 7 N 2.262057 0.000000 8 N 2.193661 1.362024 0.000000 9 N 8.054787 6.975290 6.055254 0.000000 10 N 15.606503 14.410623 13.559856 7.618789 0.000000 11 C 1.363834 1.320277 2.094203 8.061482 15.577120 12 C 1.320418 2.214118 1.352128 6.833940 14.353202 13 C 3.608544 2.448555 1.449227 4.682550 12.128058 14 C 4.402814 3.420580 2.509799 3.793481 11.402355 15 C 4.596716 3.364177 3.009598 4.668829 12.098615 16 C 4.620873 3.921022 3.635018 5.593110 12.943321 17 C 5.356894 4.560995 4.634525 6.627829 13.721861 18 C 6.051850 4.794950 5.133291 6.883662 13.709060 19 C 5.990206 4.312688 4.676320 6.167004 12.942375 20 C 5.306272 3.573364 3.653114 5.072643 12.155033 21 C 5.822351 4.643869 3.797239 2.383735 9.949757 22 C 6.790219 5.879359 4.875626 1.343165 8.919323 23 C 8.522889 8.026746 6.856282 2.306271 7.771852 24 C 8.921069 8.068268 7.033390 1.341586 6.864351 25 C 10.341557 9.376446 8.395774 2.445539 5.388991 26 C 11.323997 10.531269 9.469632 3.722824 4.828058 27 C 12.643328 11.755944 10.738650 4.869512 3.503974 28 C 13.067140 11.955755 11.054594 5.080324 2.585842 29 C 12.232090 10.957178 10.155336 4.236940 3.507565 30 C 10.865452 9.635968 8.806089 2.851395 4.830659 31 C 14.469335 13.307035 12.435849 6.479410 1.155805 32 H 2.155263 2.099394 3.134974 9.012608 16.497073 33 H 2.147072 3.240881 2.138820 6.628357 14.047552 34 H 4.436471 4.269359 3.754498 5.802393 13.176249 35 H 6.896863 5.696010 6.144048 7.799502 14.366792 36 H 6.329995 4.804027 4.209143 2.551760 9.738002 37 H 9.242579 8.925696 7.704657 3.340558 7.702640 38 H 11.159618 10.579971 9.433343 4.075542 5.624272 39 H 13.428261 12.650114 11.584662 5.828246 3.486260 40 H 12.736759 11.309588 10.613060 4.875294 3.491632 41 H 10.291232 8.908494 8.184835 2.498546 5.644968 42 H 4.210394 2.515945 2.056763 4.791970 12.002388 43 H 3.976485 3.245879 2.077714 4.551493 11.821883 11 12 13 14 15 11 C 0.000000 12 C 2.098612 0.000000 13 C 3.486466 2.534596 0.000000 14 C 4.371528 3.323721 1.559332 0.000000 15 C 4.270867 3.874744 2.590690 1.574997 0.000000 16 C 4.461750 4.105344 3.629136 2.580641 1.400753 17 C 4.989163 5.119260 4.776561 3.851544 2.402663 18 C 5.389969 5.871675 5.168916 4.390264 2.815268 19 C 5.189661 5.674354 4.477433 3.866431 2.416415 20 C 4.634231 4.753622 3.203627 2.601672 1.396491 21 C 5.726351 4.691063 2.504838 1.482797 2.448140 22 C 6.882967 5.564217 3.583006 2.581251 3.634009 23 C 8.886135 7.234489 5.667329 4.764784 5.872685 24 C 9.079354 7.651106 5.700978 4.816390 5.788229 25 C 10.442054 9.073854 7.018437 6.187077 7.066314 26 C 11.538818 10.028818 8.127365 7.321537 8.281574 27 C 12.806398 11.351821 9.364591 8.583429 9.480381 28 C 13.087033 11.807235 9.637732 8.873510 9.635319 29 C 12.136763 11.014076 8.727830 7.968506 8.618083 30 C 10.794600 9.647053 7.388528 6.593955 7.284038 31 C 14.459796 13.213220 11.009351 10.268382 10.990441 32 H 1.079255 3.139748 4.472334 5.324804 5.019115 33 H 3.155744 1.078112 2.868619 3.445210 4.275898 34 H 4.596200 3.880156 3.865803 2.812710 2.183347 35 H 6.189230 6.835623 6.241341 5.471708 3.897204 36 H 6.010420 5.298033 2.904959 2.195062 2.691849 37 H 9.713125 7.954650 6.582942 5.711562 6.832336 38 H 11.500896 9.853128 8.161443 7.365473 8.421282 39 H 13.662508 12.124204 10.235325 9.466817 10.411431 40 H 12.533924 11.560383 9.185529 8.461684 8.986168 41 H 10.108754 9.124324 6.772139 5.990480 6.549750 42 H 3.759290 3.338963 1.086140 2.187701 2.864328 43 H 4.116939 2.764251 1.091113 2.156400 3.514752 16 17 18 19 20 16 C 0.000000 17 C 1.385978 0.000000 18 C 2.436331 1.394865 0.000000 19 C 2.777254 2.372961 1.379894 0.000000 20 C 2.393699 2.724276 2.384665 1.362611 0.000000 21 C 3.563750 4.697285 5.012802 4.289327 3.022663 22 C 4.504911 5.670699 6.103768 5.494007 4.310689 23 C 6.452676 7.632330 8.241099 7.798280 6.687898 24 C 6.563775 7.639062 8.017182 7.405793 6.329855 25 C 7.873525 8.859144 9.116154 8.444913 7.445007 26 C 9.004855 10.028870 10.378127 9.772039 8.761001 27 C 10.233211 11.194524 11.453257 10.804695 9.848765 28 C 10.470538 11.328802 11.417991 10.680949 9.807268 29 C 9.520807 10.312957 10.288548 9.485117 8.655410 30 C 8.190856 9.039708 9.083352 8.297382 7.401274 31 C 11.831928 12.642657 12.670739 11.914978 11.092296 32 H 5.113274 5.390581 5.648486 5.519155 5.192008 33 H 4.441764 5.593943 6.490442 6.342382 5.340256 34 H 1.081341 2.121887 3.394925 3.856704 3.396483 35 H 3.402806 2.145877 1.086499 2.173414 3.384340 36 H 3.966703 4.883981 4.891697 3.935301 2.724174 37 H 7.306001 8.488584 9.174807 8.804460 7.712430 38 H 9.053322 10.147411 10.633198 10.111122 9.056406 39 H 11.116110 12.103202 12.421856 11.813168 10.844442 40 H 9.931396 10.624745 10.460615 9.597269 8.858857 41 H 7.523640 8.301826 8.231914 7.376794 6.522667 42 H 4.100838 5.064235 5.163404 4.230289 2.977261 43 H 4.486306 5.726251 6.203164 5.520629 4.211007 21 22 23 24 25 21 C 0.000000 22 C 1.382652 0.000000 23 C 3.808775 2.440652 0.000000 24 C 3.540859 2.236398 1.403081 0.000000 25 C 4.821304 3.620950 2.556699 1.475508 0.000000 26 C 6.037945 4.745680 3.023486 2.512063 1.403149 27 C 7.239758 6.006099 4.408722 3.784108 2.425941 28 C 7.442544 6.357651 5.226023 4.278525 2.803150 29 C 6.498700 5.573014 4.975654 3.767427 2.425061 30 C 5.131065 4.187655 3.800935 2.488330 1.403527 31 C 8.823331 7.772256 6.630218 5.708550 4.233187 32 H 6.654737 7.862863 9.922836 10.072940 11.416905 33 H 4.707737 5.335557 6.694058 7.281249 8.723233 34 H 3.893433 4.613693 6.266967 6.607741 7.982407 35 H 6.041767 7.089842 9.171314 8.915522 9.952117 36 H 1.083153 2.082870 4.466313 3.870835 4.929846 37 H 4.853689 3.501317 1.079051 2.235167 2.940399 38 H 6.216623 4.857169 2.717993 2.747115 2.166344 39 H 8.170371 6.891031 5.059599 4.656886 3.407031 40 H 6.980443 6.213730 5.919042 4.633548 3.406438 41 H 4.510691 3.805747 4.079534 2.681819 2.150114 42 H 2.713935 3.911711 6.140841 5.934199 7.125248 43 H 2.763020 3.486868 5.247194 5.397738 6.708714 26 27 28 29 30 26 C 0.000000 27 C 1.386972 0.000000 28 C 2.413714 1.402375 0.000000 29 C 2.790370 2.427356 1.402922 0.000000 30 C 2.417076 2.791783 2.414563 1.386477 0.000000 31 C 3.720747 2.453115 1.430038 2.455435 3.722428 32 H 12.545400 13.797221 14.029991 13.036262 11.707527 33 H 9.564039 10.914202 11.485010 10.801771 9.436627 34 H 8.999857 10.283054 10.659708 9.822375 8.472965 35 H 11.212223 12.241018 12.150036 11.001780 9.851488 36 H 6.255060 7.331186 7.329853 6.239942 4.938341 37 H 2.888795 4.220514 5.269780 5.303596 4.315636 38 H 1.082635 2.127898 3.386125 3.872840 3.406434 39 H 2.146788 1.082496 2.156819 3.408014 3.874268 40 H 3.873010 3.407785 2.156981 1.082648 2.146226 41 H 3.395721 3.873477 3.396571 2.143311 1.081716 42 H 8.317211 9.468704 9.593180 8.584097 7.299370 43 H 7.704872 8.955759 9.329185 8.530009 7.208222 31 32 33 34 35 31 C 0.000000 32 H 15.389343 0.000000 33 H 12.900979 4.167879 0.000000 34 H 12.047701 5.317585 4.001395 0.000000 35 H 13.359295 6.306382 7.477334 4.261823 0.000000 36 H 8.648713 6.847267 5.480138 4.530738 5.867310 37 H 6.601072 10.764623 7.309952 7.012312 10.088095 38 H 4.579139 12.536952 9.285142 8.920321 11.498084 39 H 2.674090 14.672460 11.620432 11.098323 13.212501 40 H 2.676955 13.384019 11.434156 10.332598 11.113904 41 H 4.596026 10.975949 9.025062 7.919454 8.984165 42 H 10.915336 4.602750 3.838516 4.568518 6.197501 43 H 10.702140 5.144207 2.759343 4.545403 7.283392 36 37 38 39 40 36 H 0.000000 37 H 5.542756 0.000000 38 H 6.605173 2.224012 0.000000 39 H 8.327488 4.661457 2.448833 0.000000 40 H 6.566320 6.325768 4.955446 4.301725 0.000000 41 H 4.141512 4.802500 4.301247 4.955966 2.473115 42 H 2.690235 7.118674 8.479586 10.391367 8.928050 43 H 3.303015 6.085310 7.655774 9.766527 9.067777 41 42 43 41 H 0.000000 42 H 6.580150 0.000000 43 H 6.716335 1.776945 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): 0.3073810 0.0579712 0.0548158 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 2788.1247428322 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000571 -0.000308 0.000161 Rot= 1.000000 0.000005 -0.000002 -0.000021 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 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 952 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2528 1725. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550775 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000003140 -0.000000883 0.000006750 2 9 0.000001370 0.000000844 0.000000161 3 9 0.000003036 -0.000001704 0.000001465 4 8 -0.000001652 -0.000010141 0.000002089 5 1 -0.000000612 0.000000084 -0.000000165 6 7 0.000000482 -0.000002048 -0.000003324 7 7 -0.000000227 -0.000003486 -0.000006010 8 7 0.000002058 -0.000002604 -0.000004059 9 7 0.000002589 -0.000002352 -0.000005315 10 7 0.000001421 -0.000000730 0.000001939 11 6 -0.000001053 0.000011490 -0.000000409 12 6 -0.000003307 0.000002330 0.000003927 13 6 -0.000001118 -0.000002593 0.000010837 14 6 -0.000008306 0.000023898 -0.000008866 15 6 0.000009640 -0.000018436 0.000013449 16 6 0.000003844 0.000010518 -0.000003463 17 6 -0.000005927 0.000001077 -0.000003336 18 6 -0.000000399 -0.000003195 0.000000983 19 6 0.000002759 0.000004063 0.000004806 20 6 -0.000005961 0.000003829 -0.000006276 21 6 0.000000202 -0.000009421 -0.000002931 22 6 0.000003544 0.000006671 0.000003831 23 6 0.000005089 -0.000000371 -0.000012382 24 6 -0.000004030 0.000000195 0.000010582 25 6 0.000000951 0.000003495 -0.000000437 26 6 0.000001937 -0.000002518 -0.000005544 27 6 -0.000000732 0.000003843 0.000005302 28 6 0.000002630 -0.000005548 -0.000003505 29 6 -0.000000191 0.000001665 0.000003238 30 6 0.000003288 -0.000006999 -0.000003043 31 6 0.000000124 -0.000000586 0.000001916 32 1 -0.000000372 0.000000264 -0.000002318 33 1 -0.000001301 0.000000712 0.000001742 34 1 -0.000003180 -0.000000063 0.000000859 35 1 -0.000002573 -0.000000602 0.000000170 36 1 -0.000001940 0.000001998 -0.000000216 37 1 0.000000015 -0.000002076 -0.000000456 38 1 -0.000000066 -0.000000835 -0.000000584 39 1 0.000000951 -0.000000759 0.000000422 40 1 0.000000787 -0.000001244 0.000001354 41 1 0.000000453 0.000000193 -0.000000666 42 1 -0.000000290 0.000001323 -0.000002289 43 1 -0.000000795 0.000000703 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023898 RMS 0.000004858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013104 RMS 0.000002307 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 2.70D-09 DEPred=-3.85D-09 R=-7.02D-01 Trust test=-7.02D-01 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00083 0.00200 0.00464 0.00838 0.01059 Eigenvalues --- 0.01134 0.01466 0.01521 0.01622 0.01758 Eigenvalues --- 0.01770 0.01818 0.01979 0.02049 0.02052 Eigenvalues --- 0.02114 0.02117 0.02120 0.02154 0.02157 Eigenvalues --- 0.02183 0.02187 0.02192 0.02236 0.02261 Eigenvalues --- 0.02277 0.02320 0.02356 0.02392 0.02457 Eigenvalues --- 0.02500 0.02530 0.03475 0.04413 0.04766 Eigenvalues --- 0.05152 0.05465 0.06581 0.06807 0.07741 Eigenvalues --- 0.08089 0.08474 0.09546 0.12869 0.13068 Eigenvalues --- 0.15659 0.15924 0.15959 0.15976 0.15999 Eigenvalues --- 0.16005 0.16014 0.16025 0.16051 0.16277 Eigenvalues --- 0.16316 0.17721 0.19176 0.21596 0.22056 Eigenvalues --- 0.22223 0.22946 0.23263 0.23585 0.23728 Eigenvalues --- 0.23925 0.24230 0.24582 0.24908 0.25024 Eigenvalues --- 0.25103 0.25146 0.25701 0.25802 0.26890 Eigenvalues --- 0.27514 0.27835 0.30033 0.32334 0.33715 Eigenvalues --- 0.34587 0.34721 0.35165 0.35212 0.35428 Eigenvalues --- 0.35532 0.35549 0.35587 0.35709 0.35849 Eigenvalues --- 0.35987 0.36094 0.36262 0.36457 0.37973 Eigenvalues --- 0.39226 0.40496 0.41475 0.41803 0.42099 Eigenvalues --- 0.42278 0.43732 0.43882 0.44853 0.45304 Eigenvalues --- 0.45765 0.46115 0.46415 0.47015 0.47585 Eigenvalues --- 0.48853 0.50064 0.50697 0.51261 0.52385 Eigenvalues --- 0.53215 0.53811 0.54288 0.54751 0.55877 Eigenvalues --- 0.61629 0.77346 1.30822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.99513529D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00903 -1.00903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041395 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37958 0.00000 0.00003 -0.00000 0.00003 3.37960 R2 3.20652 -0.00001 0.00001 -0.00002 -0.00001 3.20651 R3 2.57268 -0.00000 -0.00001 0.00000 -0.00001 2.57267 R4 2.61222 0.00000 0.00003 -0.00000 0.00003 2.61225 R5 1.82364 0.00000 -0.00000 -0.00000 -0.00000 1.82364 R6 2.68570 0.00001 0.00001 0.00001 0.00003 2.68573 R7 2.57727 0.00001 0.00000 0.00001 0.00001 2.57728 R8 2.49523 0.00001 -0.00001 0.00000 -0.00001 2.49522 R9 2.57385 0.00000 0.00000 0.00000 0.00001 2.57386 R10 2.49496 -0.00000 -0.00000 -0.00000 -0.00001 2.49496 R11 2.55515 -0.00000 0.00001 -0.00001 0.00000 2.55515 R12 2.73864 0.00001 -0.00001 0.00001 0.00000 2.73864 R13 2.53821 -0.00000 -0.00001 -0.00000 -0.00001 2.53820 R14 2.53523 0.00000 0.00000 0.00000 0.00001 2.53524 R15 2.18415 0.00000 0.00000 0.00000 0.00000 2.18416 R16 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03949 R17 2.03734 0.00000 -0.00000 0.00000 -0.00000 2.03733 R18 2.94671 -0.00000 -0.00002 0.00000 -0.00002 2.94669 R19 2.05251 0.00000 -0.00000 0.00000 0.00000 2.05251 R20 2.06191 -0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.97631 -0.00001 -0.00001 -0.00003 -0.00003 2.97628 R22 2.80208 -0.00000 0.00002 -0.00001 0.00001 2.80209 R23 2.64704 -0.00000 -0.00000 0.00000 -0.00000 2.64704 R24 2.63899 0.00000 0.00001 0.00000 0.00001 2.63900 R25 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R26 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R27 2.63591 -0.00000 0.00002 -0.00001 0.00001 2.63592 R28 2.60762 0.00000 -0.00000 0.00001 0.00000 2.60763 R29 2.05319 0.00000 -0.00000 0.00000 -0.00000 2.05318 R30 2.57496 -0.00000 -0.00002 0.00000 -0.00002 2.57494 R31 2.61283 -0.00000 0.00000 -0.00001 -0.00000 2.61283 R32 2.04686 0.00000 -0.00000 0.00000 -0.00000 2.04686 R33 2.65144 0.00000 -0.00001 0.00001 0.00000 2.65144 R34 2.03911 0.00000 -0.00000 0.00000 -0.00000 2.03911 R35 2.78831 -0.00000 0.00001 -0.00001 0.00000 2.78831 R36 2.65157 -0.00000 0.00000 -0.00000 0.00000 2.65157 R37 2.65228 -0.00000 0.00001 -0.00000 0.00000 2.65228 R38 2.62100 0.00001 -0.00000 0.00001 0.00000 2.62100 R39 2.04588 0.00000 -0.00001 -0.00000 -0.00001 2.04588 R40 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65010 R41 2.04562 0.00000 -0.00000 -0.00000 -0.00000 2.04562 R42 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R43 2.70238 0.00000 -0.00001 0.00000 -0.00000 2.70238 R44 2.62006 0.00000 -0.00001 0.00000 -0.00000 2.62006 R45 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R46 2.04415 0.00000 -0.00000 0.00000 -0.00000 2.04414 A1 1.55090 0.00000 -0.00000 -0.00000 -0.00001 1.55089 A2 1.91838 0.00000 -0.00001 -0.00000 -0.00001 1.91837 A3 1.79496 0.00000 -0.00000 0.00000 -0.00000 1.79496 A4 1.79153 0.00000 -0.00000 -0.00000 -0.00001 1.79152 A5 1.90810 -0.00000 -0.00000 0.00001 0.00000 1.90811 A6 2.11386 0.00000 -0.00001 0.00000 -0.00001 2.11385 A7 2.26114 -0.00000 0.00001 -0.00001 0.00000 2.26114 A8 1.96902 0.00000 0.00001 -0.00000 0.00001 1.96903 A9 2.00461 -0.00000 0.00001 0.00000 0.00001 2.00461 A10 2.15365 0.00000 0.00000 -0.00000 -0.00000 2.15365 A11 2.12490 0.00000 -0.00001 0.00000 -0.00000 2.12490 A12 1.92557 -0.00000 0.00000 -0.00001 -0.00000 1.92557 A13 2.21246 0.00000 0.00001 0.00001 0.00001 2.21248 A14 2.14515 -0.00000 -0.00001 -0.00000 -0.00001 2.14514 A15 1.97255 -0.00000 0.00000 -0.00001 -0.00001 1.97254 A16 1.87745 -0.00000 0.00001 -0.00001 -0.00001 1.87744 A17 1.90123 0.00000 0.00000 0.00001 0.00001 1.90124 A18 1.92498 0.00000 0.00001 -0.00001 0.00001 1.92499 A19 1.87770 -0.00000 -0.00000 0.00001 0.00000 1.87770 A20 1.90940 0.00000 -0.00002 0.00001 -0.00001 1.90939 A21 1.82935 0.00000 -0.00001 0.00000 -0.00001 1.82934 A22 1.95170 0.00000 -0.00002 0.00003 0.00002 1.95172 A23 1.94874 -0.00000 0.00001 -0.00002 -0.00001 1.94873 A24 1.94590 -0.00000 0.00003 -0.00001 0.00002 1.94591 A25 1.93426 -0.00000 0.00003 -0.00003 -0.00000 1.93426 A26 1.85599 0.00000 -0.00004 0.00002 -0.00001 1.85597 A27 2.09723 0.00001 -0.00001 0.00003 0.00002 2.09725 A28 2.13113 -0.00000 0.00002 -0.00002 -0.00000 2.13113 A29 2.05394 -0.00001 -0.00001 -0.00001 -0.00002 2.05391 A30 2.07910 0.00000 0.00001 0.00001 0.00002 2.07912 A31 2.14113 -0.00000 -0.00002 0.00000 -0.00002 2.14111 A32 2.06137 -0.00000 0.00001 -0.00001 -0.00000 2.06136 A33 2.06016 -0.00000 -0.00000 0.00000 -0.00000 2.06016 A34 2.08627 0.00000 0.00001 0.00000 0.00001 2.08628 A35 2.13547 -0.00000 -0.00001 -0.00000 -0.00001 2.13546 A36 2.05184 0.00000 -0.00001 0.00000 -0.00000 2.05183 A37 2.08041 -0.00000 -0.00000 -0.00001 -0.00001 2.08040 A38 2.14916 0.00000 0.00001 0.00001 0.00001 2.14917 A39 2.10844 -0.00000 0.00001 -0.00001 0.00000 2.10844 A40 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05683 A41 2.09121 0.00000 -0.00001 0.00000 -0.00000 2.09121 A42 2.13409 0.00000 0.00000 0.00001 0.00002 2.13410 A43 2.24272 0.00000 0.00000 -0.00000 -0.00000 2.24272 A44 2.03788 -0.00000 -0.00001 0.00000 -0.00000 2.03787 A45 2.00255 -0.00000 0.00000 0.00000 0.00000 2.00255 A46 1.95768 -0.00000 -0.00001 0.00000 -0.00000 1.95767 A47 2.19586 -0.00000 0.00000 -0.00001 -0.00001 2.19586 A48 2.12870 0.00000 0.00000 0.00001 0.00001 2.12872 A49 1.95185 0.00000 0.00001 0.00001 0.00001 1.95187 A50 2.09778 -0.00000 -0.00001 -0.00001 -0.00002 2.09776 A51 2.23350 -0.00000 0.00001 -0.00000 0.00000 2.23351 A52 1.99525 -0.00000 -0.00000 -0.00001 -0.00001 1.99524 A53 2.10146 -0.00000 0.00000 -0.00000 0.00000 2.10146 A54 2.18640 0.00000 0.00000 0.00001 0.00001 2.18641 A55 2.12086 0.00000 0.00001 -0.00000 0.00001 2.12086 A56 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A57 2.07521 0.00000 -0.00001 0.00000 -0.00000 2.07520 A58 2.10826 -0.00000 0.00000 -0.00000 0.00000 2.10826 A59 2.10699 0.00000 0.00001 -0.00000 0.00001 2.10700 A60 2.06790 0.00000 -0.00002 0.00000 -0.00001 2.06789 A61 2.09161 -0.00000 0.00000 -0.00000 -0.00000 2.09161 A62 2.09894 0.00000 -0.00000 0.00000 -0.00000 2.09894 A63 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A64 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A65 2.09459 -0.00000 -0.00000 -0.00000 -0.00000 2.09458 A66 2.09720 -0.00000 0.00000 -0.00000 0.00000 2.09720 A67 2.09276 -0.00000 -0.00000 -0.00000 -0.00000 2.09276 A68 2.09188 -0.00000 0.00000 -0.00000 0.00000 2.09188 A69 2.09854 0.00000 -0.00000 0.00000 0.00000 2.09854 A70 2.10713 0.00000 0.00000 -0.00000 0.00000 2.10713 A71 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A72 2.09500 0.00000 -0.00000 0.00000 -0.00000 2.09500 A73 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14056 A74 3.14145 0.00000 0.00002 0.00000 0.00002 3.14147 D1 -0.00628 0.00000 -0.00003 0.00004 0.00001 -0.00627 D2 3.08919 0.00000 -0.00004 0.00005 0.00001 3.08920 D3 -0.00099 -0.00000 0.00004 -0.00004 0.00000 -0.00099 D4 3.13050 -0.00000 0.00008 -0.00002 0.00006 3.13056 D5 -2.81315 -0.00000 -0.00006 -0.00004 -0.00010 -2.81325 D6 -0.70236 -0.00000 -0.00004 -0.00004 -0.00007 -0.70243 D7 1.37488 0.00000 -0.00009 0.00000 -0.00009 1.37479 D8 0.00304 -0.00000 0.00003 -0.00003 -0.00000 0.00304 D9 3.13752 0.00000 -0.00000 0.00001 0.00001 3.13753 D10 -0.00329 -0.00000 -0.00001 -0.00000 -0.00001 -0.00330 D11 3.13862 -0.00000 -0.00001 0.00001 0.00001 3.13862 D12 -0.00066 -0.00000 0.00003 -0.00005 -0.00002 -0.00069 D13 -3.12923 -0.00000 -0.00000 -0.00003 -0.00003 -3.12925 D14 -0.00150 0.00000 -0.00004 0.00005 0.00002 -0.00148 D15 -3.13610 0.00000 -0.00001 0.00001 0.00000 -3.13610 D16 0.00264 0.00000 -0.00001 0.00003 0.00002 0.00266 D17 -3.13926 0.00000 -0.00002 0.00002 0.00001 -3.13925 D18 3.12976 0.00000 0.00002 0.00001 0.00003 3.12979 D19 -0.01213 -0.00000 0.00002 -0.00001 0.00001 -0.01212 D20 1.76557 -0.00000 0.00004 -0.00002 0.00003 1.76559 D21 -0.36359 0.00000 0.00002 0.00000 0.00003 -0.36356 D22 -2.43158 -0.00000 0.00004 -0.00000 0.00004 -2.43154 D23 -1.36008 0.00000 0.00001 0.00001 0.00002 -1.36006 D24 2.79395 0.00000 -0.00001 0.00003 0.00002 2.79397 D25 0.72596 0.00000 0.00000 0.00003 0.00003 0.72599 D26 0.01217 -0.00000 0.00001 -0.00003 -0.00001 0.01216 D27 -3.08533 -0.00000 0.00002 -0.00004 -0.00002 -3.08535 D28 -0.01323 0.00000 0.00002 -0.00000 0.00002 -0.01322 D29 3.14098 -0.00000 -0.00002 0.00000 -0.00002 3.14096 D30 1.13397 0.00000 -0.00005 0.00009 0.00004 1.13401 D31 -0.98064 0.00000 -0.00003 0.00005 0.00002 -0.98063 D32 -3.04443 -0.00000 -0.00003 0.00005 0.00002 -3.04441 D33 -3.04696 0.00000 -0.00003 0.00006 0.00003 -3.04692 D34 1.12161 -0.00000 -0.00002 0.00002 0.00001 1.12162 D35 -0.94218 -0.00000 -0.00001 0.00002 0.00002 -0.94216 D36 -0.96556 0.00000 -0.00004 0.00007 0.00003 -0.96554 D37 -3.08018 -0.00000 -0.00003 0.00004 0.00000 -3.08018 D38 1.13922 -0.00000 -0.00002 0.00003 0.00001 1.13923 D39 -0.03755 -0.00000 0.00004 -0.00007 -0.00003 -0.03758 D40 -3.13268 -0.00000 0.00002 -0.00002 -0.00001 -3.13269 D41 2.00414 0.00000 0.00003 -0.00005 -0.00001 2.00412 D42 -1.09099 0.00000 0.00001 -0.00000 0.00001 -1.09099 D43 -2.16888 -0.00000 0.00006 -0.00008 -0.00002 -2.16890 D44 1.01918 -0.00000 0.00003 -0.00003 0.00000 1.01918 D45 0.08997 -0.00000 0.00005 0.00003 0.00008 0.09005 D46 -3.04106 -0.00000 0.00007 0.00000 0.00007 -3.04099 D47 -1.94238 0.00000 0.00004 0.00006 0.00010 -1.94228 D48 1.20978 -0.00000 0.00006 0.00003 0.00009 1.20987 D49 2.22317 0.00000 0.00001 0.00007 0.00009 2.22326 D50 -0.90785 0.00000 0.00003 0.00004 0.00008 -0.90778 D51 -3.11577 -0.00000 0.00000 0.00000 0.00000 -3.11577 D52 -0.03604 0.00000 0.00001 0.00003 0.00005 -0.03599 D53 -0.01862 -0.00000 0.00003 -0.00004 -0.00001 -0.01864 D54 3.06111 0.00000 0.00004 -0.00001 0.00003 3.06113 D55 0.06679 0.00000 -0.00000 0.00003 0.00003 0.06682 D56 -3.12392 0.00000 0.00000 -0.00001 -0.00001 -3.12392 D57 -3.02943 0.00000 -0.00003 0.00007 0.00005 -3.02939 D58 0.06304 0.00000 -0.00002 0.00003 0.00001 0.06305 D59 -3.14052 -0.00000 0.00001 -0.00002 -0.00001 -3.14053 D60 -0.05371 -0.00000 -0.00002 0.00002 -0.00000 -0.05371 D61 0.06010 -0.00000 -0.00000 -0.00004 -0.00005 0.06005 D62 -3.13628 -0.00000 -0.00003 -0.00001 -0.00004 -3.13632 D63 -3.11550 0.00000 -0.00002 0.00005 0.00003 -3.11547 D64 0.08821 0.00000 0.00000 0.00002 0.00002 0.08823 D65 0.08167 0.00000 0.00002 0.00001 0.00003 0.08169 D66 -2.99781 0.00000 0.00003 -0.00001 0.00002 -2.99779 D67 -0.03686 -0.00000 -0.00002 -0.00002 -0.00003 -0.03689 D68 3.03998 -0.00000 -0.00003 0.00001 -0.00003 3.03995 D69 3.05647 -0.00000 0.00002 -0.00005 -0.00002 3.05645 D70 -0.03507 -0.00000 0.00002 -0.00001 0.00001 -0.03505 D71 0.06423 -0.00000 0.00006 -0.00008 -0.00002 0.06421 D72 -3.12772 -0.00000 0.00005 -0.00006 -0.00001 -3.12774 D73 -3.08776 -0.00000 0.00004 -0.00005 -0.00001 -3.08776 D74 0.00348 -0.00000 0.00003 -0.00003 -0.00000 0.00348 D75 0.00822 -0.00000 -0.00004 0.00003 -0.00001 0.00821 D76 3.13649 0.00000 -0.00000 0.00003 0.00003 3.13651 D77 -3.12229 0.00000 -0.00009 0.00001 -0.00008 -3.12237 D78 0.00597 0.00000 -0.00005 0.00001 -0.00004 0.00593 D79 -3.02508 -0.00000 -0.00072 -0.00002 -0.00075 -3.02583 D80 0.11534 -0.00000 -0.00072 -0.00002 -0.00074 0.11460 D81 0.13059 -0.00000 -0.00077 -0.00001 -0.00078 0.12981 D82 -3.01217 -0.00000 -0.00076 -0.00001 -0.00078 -3.01294 D83 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D84 0.01080 -0.00000 -0.00005 -0.00001 -0.00006 0.01074 D85 0.00295 -0.00000 -0.00001 -0.00001 -0.00001 0.00294 D86 -3.12963 -0.00000 -0.00006 -0.00001 -0.00007 -3.12970 D87 3.13892 0.00000 0.00001 0.00000 0.00001 3.13893 D88 -0.00062 0.00000 0.00000 0.00000 0.00001 -0.00061 D89 -0.00381 0.00000 0.00001 0.00000 0.00002 -0.00379 D90 3.13984 0.00000 0.00001 0.00001 0.00001 3.13985 D91 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D92 -3.13914 0.00000 -0.00002 0.00000 -0.00002 -3.13916 D93 3.13245 0.00000 0.00005 0.00000 0.00006 3.13251 D94 -0.00636 0.00000 0.00003 0.00001 0.00004 -0.00632 D95 -0.00149 0.00000 0.00000 0.00000 0.00001 -0.00148 D96 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D97 3.13733 0.00000 0.00002 0.00000 0.00002 3.13736 D98 -0.00329 0.00000 0.00001 0.00000 0.00002 -0.00328 D99 0.00064 -0.00000 0.00000 -0.00001 -0.00000 0.00064 D100 -3.14121 -0.00000 0.00001 -0.00000 0.00000 -3.14121 D101 3.14127 -0.00000 0.00001 -0.00000 0.00001 3.14127 D102 -0.00059 -0.00000 0.00001 -0.00000 0.00001 -0.00058 D103 0.00204 0.00000 -0.00001 0.00000 -0.00001 0.00203 D104 3.14156 -0.00000 -0.00001 0.00000 -0.00001 3.14155 D105 -3.13929 -0.00000 -0.00001 -0.00000 -0.00001 -3.13930 D106 0.00023 -0.00000 -0.00001 -0.00000 -0.00001 0.00022 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002472 0.001800 NO RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-3.349817D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106381 5.330140 7.713746 2 9 0 -0.401631 7.450036 1.450237 3 9 0 2.946875 10.185682 4.789785 4 8 0 2.696671 5.918742 5.020116 5 1 0 1.758414 5.728712 4.898279 6 7 0 5.287783 6.051407 1.646630 7 7 0 4.956925 8.117528 2.506055 8 7 0 4.779442 7.167290 3.465568 9 7 0 1.876101 7.714669 8.751092 10 7 0 -0.043639 9.160721 15.980853 11 6 0 5.257523 7.399147 1.439897 12 6 0 4.980701 5.943785 2.926323 13 6 0 4.413786 7.529998 4.820189 14 6 0 2.897496 7.322243 5.118837 15 6 0 1.994865 8.115924 4.101051 16 6 0 1.162504 7.424916 3.211227 17 6 0 0.400456 8.143866 2.303852 18 6 0 0.382726 9.538476 2.283589 19 6 0 1.234796 10.200401 3.143790 20 6 0 2.028700 9.508964 4.008841 21 6 0 2.551410 7.830931 6.467973 22 6 0 2.178389 7.112741 7.589035 23 6 0 1.677916 5.495609 9.347212 24 6 0 1.606388 6.842403 9.734082 25 6 0 1.253956 7.323682 11.083633 26 6 0 1.101883 6.438394 12.161579 27 6 0 0.768218 6.906980 13.423637 28 6 0 0.579801 8.281160 13.630477 29 6 0 0.731537 9.175225 12.560049 30 6 0 1.066228 8.697300 11.302319 31 6 0 0.235074 8.768205 14.930074 32 1 0 5.467386 7.858692 0.486187 33 1 0 4.893590 5.031722 3.494545 34 1 0 1.128611 6.345212 3.162362 35 1 0 -0.331492 10.050238 1.644473 36 1 0 2.581622 8.904713 6.606900 37 1 0 1.488699 4.620794 9.949908 38 1 0 1.250548 5.374296 12.028593 39 1 0 0.655285 6.216504 14.249642 40 1 0 0.586529 10.236229 12.719308 41 1 0 1.183711 9.384802 10.475491 42 1 0 4.687288 8.570971 4.966050 43 1 0 4.975546 6.906546 5.517515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072172 0.000000 3 F 5.729944 5.463408 0.000000 4 O 2.819670 4.968738 4.280471 0.000000 5 H 2.864750 4.417888 4.613978 0.965029 0.000000 6 N 6.888500 5.862095 5.696622 4.255804 4.809761 7 N 6.558596 5.502219 3.678721 4.032854 4.653993 8 N 5.344847 5.566419 3.771279 2.883302 3.639887 9 N 2.610573 7.652488 4.790033 4.221240 4.336132 10 N 9.361677 14.635348 11.629003 11.754042 11.740934 11 C 7.319267 5.659392 4.932102 4.644086 5.195625 12 C 5.617624 5.780754 5.059904 3.098611 3.783914 13 C 4.305364 5.878028 3.034042 2.363176 3.209631 14 C 3.365692 4.935503 2.882707 1.421228 1.971165 15 C 4.563397 3.635026 2.380037 2.482905 2.527897 16 C 5.054865 2.355469 3.646595 2.809680 2.465433 17 C 6.331996 1.361397 4.102819 4.195457 3.795796 18 C 7.082915 2.381444 3.643454 5.093662 4.821143 19 C 6.735250 3.620846 2.375022 4.897987 4.832019 20 C 5.585241 4.085602 1.382342 3.789268 3.892873 21 C 2.829126 5.834655 2.918486 2.402886 2.740822 22 C 1.788407 6.667466 4.227214 2.879860 3.054846 23 C 1.696813 8.396815 6.661620 4.465497 4.455763 24 C 2.572681 8.545375 6.117229 4.925783 4.964716 25 C 4.007116 9.775441 7.118254 6.389172 6.407575 26 C 4.692597 10.863555 8.472869 7.335795 7.327361 27 C 6.072888 12.042664 9.488933 8.678406 8.663172 28 C 6.785770 12.247948 9.348159 9.176082 9.173626 29 C 6.337312 11.299923 8.142834 8.444941 8.463785 30 C 5.029666 10.038615 6.940116 7.060085 7.092486 31 C 8.209596 13.559091 10.591910 10.601234 10.592261 32 H 8.362269 5.961690 5.503528 5.656570 6.144904 33 H 5.065496 6.169830 5.659563 2.817912 3.505081 34 H 4.764609 2.548263 4.550143 2.468185 1.946826 35 H 8.065892 2.608390 4.545220 6.134655 5.799185 36 H 3.772072 6.132459 2.253042 3.383362 3.699194 37 H 2.425928 9.155455 7.727945 5.238962 5.178725 38 H 4.399126 10.905962 8.855919 7.176799 7.157159 39 H 6.753462 12.902070 10.511643 9.457276 9.428829 40 H 7.171842 11.650377 8.273519 9.075845 9.102721 41 H 4.991877 9.365460 6.006447 6.638053 6.693473 42 H 4.971307 6.286059 2.380631 3.316594 4.081829 43 H 3.942156 6.764034 3.924007 2.533068 3.481477 6 7 8 9 10 6 N 0.000000 7 N 2.262064 0.000000 8 N 2.193659 1.362027 0.000000 9 N 8.054774 6.975261 6.055227 0.000000 10 N 15.606468 14.410555 13.559803 7.618787 0.000000 11 C 1.363838 1.320274 2.094197 8.061460 15.577063 12 C 1.320415 2.214125 1.352130 6.833923 14.353168 13 C 3.608543 2.448553 1.449228 4.682515 12.127997 14 C 4.402808 3.420579 2.509788 3.793484 11.402353 15 C 4.596707 3.364196 3.009587 4.668832 12.098628 16 C 4.620867 3.921047 3.635010 5.593146 12.943382 17 C 5.356892 4.561030 4.634523 6.627868 13.721937 18 C 6.051855 4.794985 5.133294 6.883679 13.709104 19 C 5.990187 4.312692 4.676304 6.167007 12.942392 20 C 5.306257 3.573369 3.653103 5.072645 12.155038 21 C 5.822353 4.643860 3.797234 2.383735 9.949749 22 C 6.790209 5.879333 4.875596 1.343157 8.919319 23 C 8.522853 8.026693 6.856218 2.306266 7.771872 24 C 8.921054 8.068235 7.033355 1.341589 6.864353 25 C 10.341541 9.376408 8.395739 2.445544 5.388992 26 C 11.324119 10.531381 9.469760 3.722864 4.828057 27 C 12.643432 11.756033 10.738754 4.869543 3.503971 28 C 13.067115 11.955700 11.054550 5.080325 2.585841 29 C 12.231939 10.956981 10.155143 4.236910 3.507564 30 C 10.865293 9.635763 8.805882 2.851353 4.830657 31 C 14.469303 13.306972 12.435800 6.479408 1.155806 32 H 2.155264 2.099389 3.134966 9.012587 16.497011 33 H 2.147076 3.240883 2.138813 6.628328 14.047518 34 H 4.436493 4.269406 3.754506 5.802418 13.176304 35 H 6.896876 5.696055 6.144056 7.799512 14.366833 36 H 6.330003 4.804025 4.209159 2.551769 9.737995 37 H 9.242517 8.925621 7.704564 3.340554 7.702681 38 H 11.159879 10.580231 9.433627 4.075620 5.624259 39 H 13.428447 12.650290 11.584857 5.828288 3.486259 40 H 12.736511 11.309279 10.612757 4.875244 3.491634 41 H 10.290953 8.908145 8.184477 2.498460 5.644963 42 H 4.210385 2.515928 2.056759 4.791927 12.002307 43 H 3.976494 3.245877 2.077722 4.551444 11.821801 11 12 13 14 15 11 C 0.000000 12 C 2.098611 0.000000 13 C 3.486458 2.534600 0.000000 14 C 4.371527 3.323704 1.559324 0.000000 15 C 4.270884 3.874712 2.590685 1.574979 0.000000 16 C 4.461777 4.105307 3.629137 2.580642 1.400751 17 C 4.989201 5.119226 4.776569 3.851547 2.402675 18 C 5.390009 5.871651 5.168924 4.390261 2.815283 19 C 5.189664 5.674317 4.477426 3.866416 2.416423 20 C 4.634232 4.753594 3.203628 2.601662 1.396498 21 C 5.726346 4.691062 2.504835 1.482804 2.448118 22 C 6.882950 5.564198 3.582961 2.581256 3.634018 23 C 8.886095 7.234437 5.667244 4.764779 5.872709 24 C 9.079331 7.651084 5.700930 4.816397 5.788247 25 C 10.442025 9.073834 7.018392 6.187084 7.066332 26 C 11.538928 10.028950 8.127503 7.321586 8.281524 27 C 12.806488 11.351933 9.364702 8.583471 9.480339 28 C 13.086989 11.807208 9.637679 8.873514 9.635335 29 C 12.136589 11.013913 8.727609 7.968472 8.618165 30 C 10.794421 9.646878 7.388284 6.593919 7.284135 31 C 14.459744 13.213189 11.009294 10.268381 10.990453 32 H 1.079253 3.139744 4.472325 5.324807 5.019145 33 H 3.155744 1.078111 2.868611 3.445171 4.275834 34 H 4.596257 3.880136 3.865810 2.812710 2.183336 35 H 6.189283 6.835604 6.241350 5.471702 3.897215 36 H 6.010416 5.298049 2.904996 2.195067 2.691793 37 H 9.713062 7.954568 6.582828 5.711548 6.832369 38 H 11.501146 9.853410 8.161753 7.365573 8.421191 39 H 13.662679 12.124403 10.235534 9.466877 10.411348 40 H 12.533648 11.560121 9.185187 8.461622 8.986293 41 H 10.108449 9.124017 6.771715 5.990405 6.549925 42 H 3.759268 3.338964 1.086141 2.187698 2.864338 43 H 4.116933 2.764274 1.091114 2.156395 3.514743 16 17 18 19 20 16 C 0.000000 17 C 1.385978 0.000000 18 C 2.436330 1.394871 0.000000 19 C 2.777246 2.372964 1.379896 0.000000 20 C 2.393687 2.724272 2.384658 1.362601 0.000000 21 C 3.563748 4.697279 5.012780 4.289295 3.022640 22 C 4.504961 5.670751 6.103798 5.494017 4.310694 23 C 6.452765 7.632436 8.241181 7.798325 6.687920 24 C 6.563839 7.639135 8.017231 7.405820 6.329872 25 C 7.873588 8.859216 9.116201 8.444938 7.445023 26 C 9.004760 10.028729 10.377976 9.771944 8.760966 27 C 10.233135 11.194407 11.453124 10.804609 9.848733 28 C 10.470600 11.328877 11.418036 10.680970 9.807278 29 C 9.521018 10.313238 10.288792 9.485262 8.655471 30 C 8.191092 9.040019 9.083625 8.297549 7.401349 31 C 11.831987 12.642730 12.670781 11.914995 11.092301 32 H 5.113317 5.390642 5.648549 5.519174 5.192018 33 H 4.441694 5.593876 6.490389 6.342322 5.340205 34 H 1.081340 2.121887 3.394926 3.856696 3.396470 35 H 3.402802 2.145876 1.086497 2.173421 3.384334 36 H 3.966647 4.883911 4.891606 3.935210 2.724106 37 H 7.306116 8.488727 9.174924 8.804529 7.712463 38 H 9.053106 10.147106 10.632902 10.110948 9.056347 39 H 11.115940 12.102956 12.421602 11.813010 10.844379 40 H 9.931709 10.625174 10.461005 9.597504 8.858951 41 H 7.524037 8.302355 8.232403 7.377103 6.522806 42 H 4.100847 5.064252 5.163422 4.230293 2.977277 43 H 4.486307 5.726258 6.203171 5.520621 4.211007 21 22 23 24 25 21 C 0.000000 22 C 1.382651 0.000000 23 C 3.808771 2.440650 0.000000 24 C 3.540864 2.236401 1.403081 0.000000 25 C 4.821307 3.620951 2.556707 1.475509 0.000000 26 C 6.038000 4.745710 3.023462 2.512070 1.403149 27 C 7.239802 6.006122 4.408714 3.784115 2.425944 28 C 7.442541 6.357650 5.226041 4.278528 2.803152 29 C 6.498650 5.572989 4.975694 3.767428 2.425064 30 C 5.131009 4.187625 3.800977 2.488330 1.403528 31 C 8.823324 7.772251 6.630235 5.708551 4.233187 32 H 6.654732 7.862849 9.922803 10.072919 11.416878 33 H 4.707723 5.335523 6.693988 7.281214 8.723204 34 H 3.893428 4.613737 6.267051 6.607796 7.982459 35 H 6.041738 7.089867 9.171399 8.915568 9.952161 36 H 1.083153 2.082871 4.466317 3.870849 4.929858 37 H 4.853680 3.501313 1.079050 2.235169 2.940415 38 H 6.216735 4.857237 2.717934 2.747134 2.166348 39 H 8.170436 6.891064 5.059573 4.656890 3.407031 40 H 6.980358 6.213687 5.919091 4.633546 3.406439 41 H 4.510578 3.805690 4.079592 2.681816 2.150113 42 H 2.713929 3.911657 6.140745 5.934140 7.125189 43 H 2.763023 3.486804 5.247065 5.397664 6.708644 26 27 28 29 30 26 C 0.000000 27 C 1.386974 0.000000 28 C 2.413714 1.402375 0.000000 29 C 2.790372 2.427358 1.402923 0.000000 30 C 2.417076 2.791783 2.414561 1.386476 0.000000 31 C 3.720744 2.453111 1.430035 2.455434 3.722425 32 H 12.545503 13.797303 14.029944 13.036091 11.707355 33 H 9.564165 10.914311 11.484979 10.801605 9.436445 34 H 8.999740 10.282959 10.659762 9.822585 8.473200 35 H 11.212025 12.240840 12.150078 11.002067 9.851805 36 H 6.255143 7.331254 7.329853 6.239870 4.938259 37 H 2.888734 4.220489 5.269816 5.303675 4.315715 38 H 1.082631 2.127888 3.386117 3.872838 3.406435 39 H 2.146786 1.082494 2.156818 3.408015 3.874266 40 H 3.873009 3.407784 2.156982 1.082645 2.146223 41 H 3.395719 3.873475 3.396567 2.143307 1.081714 42 H 8.317370 9.468831 9.593109 8.583817 7.299064 43 H 7.705065 8.955914 9.329110 8.529701 7.207879 31 32 33 34 35 31 C 0.000000 32 H 15.389288 0.000000 33 H 12.900946 4.167879 0.000000 34 H 12.047753 5.317660 4.001333 0.000000 35 H 13.359334 6.306464 7.477282 4.261819 0.000000 36 H 8.648708 6.847257 5.480147 4.530687 5.867209 37 H 6.601109 10.764570 7.309848 7.012423 10.088222 38 H 4.579126 12.537188 9.285424 8.920068 11.497706 39 H 2.674088 14.672620 11.620630 11.098125 13.212173 40 H 2.676957 13.383748 11.433894 10.332913 11.114375 41 H 4.596021 10.975659 9.024751 7.919849 8.984739 42 H 10.915259 4.602724 3.838511 4.568531 6.197521 43 H 10.702062 5.144196 2.759364 4.545409 7.283399 36 37 38 39 40 36 H 0.000000 37 H 5.542757 0.000000 38 H 6.605328 2.223828 0.000000 39 H 8.327589 4.661392 2.448818 0.000000 40 H 6.566191 6.325867 4.955441 4.301725 0.000000 41 H 4.141333 4.802607 4.301250 4.955962 2.473109 42 H 2.690279 7.118547 8.479942 10.391614 8.927616 43 H 3.303075 6.085136 7.656209 9.766824 9.067309 41 42 43 41 H 0.000000 42 H 6.579614 0.000000 43 H 6.715750 1.776940 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): 0.3073797 0.0579708 0.0548160 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 2788.1241951100 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000599 -0.000330 0.000170 Rot= 1.000000 0.000006 -0.000002 -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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1726 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2694 2487. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550774 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000002886 0.000003210 0.000005145 2 9 -0.000001020 0.000000273 -0.000001178 3 9 -0.000002592 -0.000003858 -0.000002020 4 8 -0.000000962 -0.000001924 0.000000661 5 1 -0.000002478 -0.000000812 -0.000001273 6 7 0.000000214 0.000001270 -0.000005647 7 7 0.000002535 -0.000007622 -0.000003215 8 7 0.000000470 -0.000001412 -0.000002806 9 7 0.000001094 -0.000000928 -0.000000861 10 7 0.000001332 -0.000001671 -0.000000262 11 6 -0.000002051 0.000008710 -0.000004325 12 6 -0.000001749 0.000005529 0.000007735 13 6 0.000000504 -0.000001418 0.000009332 14 6 -0.000010177 0.000018308 -0.000001564 15 6 0.000007164 -0.000012111 0.000007298 16 6 0.000002336 0.000005920 -0.000001111 17 6 -0.000001635 0.000006468 0.000000125 18 6 0.000001046 -0.000008203 0.000001172 19 6 -0.000002812 0.000006425 0.000001363 20 6 0.000005187 0.000001649 0.000001195 21 6 0.000001169 -0.000010023 -0.000003966 22 6 0.000004198 0.000001018 0.000001167 23 6 0.000005157 -0.000001286 -0.000010888 24 6 -0.000003989 0.000001026 0.000008981 25 6 0.000001345 0.000003570 -0.000001157 26 6 0.000001321 0.000000066 -0.000003460 27 6 -0.000000069 0.000004300 0.000001805 28 6 0.000002092 -0.000005085 -0.000004223 29 6 0.000000062 -0.000001219 0.000003842 30 6 0.000002737 -0.000007454 -0.000002891 31 6 0.000000452 0.000001174 0.000005432 32 1 -0.000000068 0.000000493 -0.000003494 33 1 -0.000001166 -0.000000558 0.000001055 34 1 -0.000002458 -0.000001278 0.000000320 35 1 -0.000002811 0.000000915 -0.000000448 36 1 -0.000001422 0.000001782 0.000000218 37 1 -0.000000483 -0.000002566 0.000000440 38 1 0.000000617 -0.000002610 -0.000001187 39 1 0.000000761 -0.000001485 0.000001711 40 1 0.000000486 0.000000089 0.000001757 41 1 0.000000729 0.000000481 -0.000001349 42 1 -0.000001206 0.000001051 -0.000002540 43 1 -0.000000978 -0.000000202 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018308 RMS 0.000004035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011698 RMS 0.000002158 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 3.03D-09 DEPred=-3.35D-09 R=-9.06D-01 Trust test=-9.06D-01 RLast= 1.57D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00076 0.00202 0.00472 0.00804 0.01040 Eigenvalues --- 0.01111 0.01463 0.01512 0.01623 0.01758 Eigenvalues --- 0.01770 0.01796 0.01976 0.02040 0.02051 Eigenvalues --- 0.02079 0.02114 0.02117 0.02141 0.02154 Eigenvalues --- 0.02157 0.02186 0.02187 0.02192 0.02248 Eigenvalues --- 0.02276 0.02311 0.02360 0.02421 0.02462 Eigenvalues --- 0.02502 0.02559 0.03548 0.04455 0.04743 Eigenvalues --- 0.05326 0.05484 0.06560 0.06889 0.07672 Eigenvalues --- 0.08053 0.08474 0.09549 0.12802 0.13089 Eigenvalues --- 0.15627 0.15913 0.15936 0.15983 0.15998 Eigenvalues --- 0.16006 0.16014 0.16027 0.16125 0.16211 Eigenvalues --- 0.16289 0.17858 0.19061 0.21266 0.22062 Eigenvalues --- 0.22326 0.22938 0.23073 0.23599 0.23732 Eigenvalues --- 0.23912 0.24376 0.24652 0.24873 0.25025 Eigenvalues --- 0.25142 0.25186 0.25676 0.25794 0.26969 Eigenvalues --- 0.27299 0.27818 0.30519 0.32536 0.33601 Eigenvalues --- 0.34582 0.34656 0.35167 0.35207 0.35402 Eigenvalues --- 0.35532 0.35550 0.35606 0.35712 0.35866 Eigenvalues --- 0.36039 0.36103 0.36347 0.36484 0.38055 Eigenvalues --- 0.39301 0.40280 0.41462 0.41799 0.42025 Eigenvalues --- 0.42316 0.43721 0.44124 0.44805 0.45375 Eigenvalues --- 0.45723 0.46022 0.46435 0.47095 0.47893 Eigenvalues --- 0.48900 0.50234 0.50780 0.51242 0.52694 Eigenvalues --- 0.53220 0.53399 0.54442 0.54726 0.56136 Eigenvalues --- 0.60984 0.71520 1.31102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.42221492D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76412 -0.76412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032372 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37960 -0.00000 0.00002 -0.00001 0.00001 3.37961 R2 3.20651 -0.00001 -0.00001 -0.00001 -0.00002 3.20649 R3 2.57267 0.00000 -0.00001 0.00000 -0.00000 2.57266 R4 2.61225 -0.00000 0.00002 -0.00001 0.00001 2.61226 R5 1.82364 0.00000 -0.00000 0.00000 0.00000 1.82364 R6 2.68573 0.00000 0.00002 0.00001 0.00003 2.68576 R7 2.57728 0.00000 0.00001 0.00000 0.00001 2.57729 R8 2.49522 0.00001 -0.00000 0.00001 0.00001 2.49523 R9 2.57386 0.00000 0.00000 0.00000 0.00000 2.57386 R10 2.49496 -0.00000 -0.00000 0.00000 -0.00000 2.49495 R11 2.55515 -0.00001 0.00000 -0.00001 -0.00001 2.55515 R12 2.73864 0.00001 0.00000 0.00001 0.00001 2.73866 R13 2.53820 0.00000 -0.00001 0.00000 -0.00001 2.53819 R14 2.53524 0.00000 0.00000 0.00000 0.00001 2.53524 R15 2.18416 -0.00000 0.00000 -0.00000 0.00000 2.18416 R16 2.03949 0.00000 -0.00000 0.00000 0.00000 2.03949 R17 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03734 R18 2.94669 0.00000 -0.00001 0.00001 0.00000 2.94670 R19 2.05251 0.00000 0.00000 -0.00000 0.00000 2.05251 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.97628 -0.00001 -0.00003 -0.00002 -0.00005 2.97623 R22 2.80209 -0.00000 0.00001 -0.00001 0.00000 2.80210 R23 2.64704 -0.00000 -0.00000 -0.00000 -0.00000 2.64703 R24 2.63900 0.00000 0.00001 0.00000 0.00001 2.63901 R25 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R26 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R27 2.63592 -0.00001 0.00001 -0.00001 -0.00000 2.63592 R28 2.60763 0.00000 0.00000 0.00000 0.00001 2.60763 R29 2.05318 0.00000 -0.00000 0.00000 0.00000 2.05318 R30 2.57494 0.00000 -0.00002 0.00001 -0.00001 2.57493 R31 2.61283 -0.00000 -0.00000 0.00000 -0.00000 2.61283 R32 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 R33 2.65144 0.00000 0.00000 0.00000 0.00001 2.65145 R34 2.03911 0.00000 -0.00000 0.00000 0.00000 2.03911 R35 2.78831 -0.00000 0.00000 -0.00001 -0.00000 2.78830 R36 2.65157 -0.00000 0.00000 -0.00000 0.00000 2.65157 R37 2.65228 -0.00000 0.00000 -0.00001 -0.00000 2.65228 R38 2.62100 0.00000 0.00000 0.00000 0.00001 2.62101 R39 2.04588 0.00000 -0.00001 0.00000 -0.00000 2.04587 R40 2.65010 -0.00000 -0.00000 -0.00000 -0.00000 2.65010 R41 2.04562 0.00000 -0.00000 0.00000 -0.00000 2.04562 R42 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R43 2.70238 0.00000 -0.00000 0.00001 0.00000 2.70238 R44 2.62006 0.00000 -0.00000 0.00001 0.00000 2.62006 R45 2.04590 0.00000 -0.00000 0.00000 -0.00000 2.04590 R46 2.04414 0.00000 -0.00000 0.00000 0.00000 2.04414 A1 1.55089 0.00000 -0.00000 0.00000 -0.00000 1.55089 A2 1.91837 0.00000 -0.00001 0.00000 -0.00001 1.91836 A3 1.79496 0.00000 -0.00000 -0.00000 -0.00000 1.79496 A4 1.79152 0.00001 -0.00001 0.00002 0.00001 1.79153 A5 1.90811 -0.00000 0.00000 -0.00001 -0.00001 1.90810 A6 2.11385 0.00001 -0.00001 0.00001 0.00001 2.11386 A7 2.26114 -0.00000 0.00000 -0.00000 -0.00000 2.26114 A8 1.96903 0.00000 0.00001 0.00000 0.00001 1.96904 A9 2.00461 -0.00001 0.00001 -0.00001 -0.00001 2.00461 A10 2.15365 0.00000 -0.00000 -0.00000 -0.00001 2.15364 A11 2.12490 0.00000 -0.00000 0.00001 0.00001 2.12491 A12 1.92557 0.00000 -0.00000 0.00001 0.00001 1.92557 A13 2.21248 0.00000 0.00001 -0.00000 0.00001 2.21249 A14 2.14514 -0.00000 -0.00001 -0.00001 -0.00002 2.14512 A15 1.97254 0.00000 -0.00000 0.00000 -0.00000 1.97254 A16 1.87744 -0.00000 -0.00000 -0.00001 -0.00001 1.87743 A17 1.90124 -0.00000 0.00001 -0.00000 0.00000 1.90125 A18 1.92499 -0.00000 0.00000 -0.00000 0.00000 1.92499 A19 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87771 A20 1.90939 0.00000 -0.00001 0.00001 0.00000 1.90939 A21 1.82934 0.00000 -0.00001 -0.00000 -0.00001 1.82933 A22 1.95172 -0.00000 0.00001 -0.00002 -0.00000 1.95171 A23 1.94873 -0.00000 -0.00001 -0.00001 -0.00001 1.94872 A24 1.94591 -0.00000 0.00001 -0.00000 0.00001 1.94593 A25 1.93426 -0.00000 -0.00000 -0.00001 -0.00002 1.93424 A26 1.85597 0.00001 -0.00001 0.00004 0.00003 1.85600 A27 2.09725 0.00000 0.00002 -0.00000 0.00002 2.09727 A28 2.13113 -0.00000 -0.00000 0.00000 0.00000 2.13113 A29 2.05391 -0.00000 -0.00002 -0.00000 -0.00002 2.05389 A30 2.07912 0.00000 0.00001 0.00000 0.00002 2.07913 A31 2.14111 0.00000 -0.00001 -0.00000 -0.00001 2.14110 A32 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 A33 2.06016 0.00000 -0.00000 -0.00000 -0.00000 2.06016 A34 2.08628 -0.00000 0.00001 -0.00000 0.00001 2.08628 A35 2.13546 0.00000 -0.00001 -0.00000 -0.00001 2.13546 A36 2.05183 0.00000 -0.00000 0.00000 0.00000 2.05183 A37 2.08040 -0.00000 -0.00001 -0.00001 -0.00001 2.08039 A38 2.14917 0.00000 0.00001 0.00000 0.00001 2.14918 A39 2.10844 -0.00000 0.00000 -0.00001 -0.00000 2.10843 A40 2.05683 -0.00000 -0.00001 0.00000 -0.00001 2.05682 A41 2.09121 0.00000 -0.00000 0.00000 -0.00000 2.09121 A42 2.13410 0.00000 0.00001 0.00000 0.00001 2.13412 A43 2.24272 0.00000 -0.00000 0.00001 0.00001 2.24272 A44 2.03787 -0.00000 -0.00000 -0.00000 -0.00000 2.03787 A45 2.00255 -0.00000 0.00000 -0.00001 -0.00001 2.00255 A46 1.95767 -0.00000 -0.00000 -0.00000 -0.00001 1.95767 A47 2.19586 -0.00000 -0.00000 -0.00000 -0.00001 2.19585 A48 2.12872 0.00000 0.00001 0.00000 0.00001 2.12873 A49 1.95187 0.00000 0.00001 0.00000 0.00001 1.95188 A50 2.09776 -0.00000 -0.00001 -0.00000 -0.00001 2.09775 A51 2.23351 -0.00000 0.00000 -0.00000 0.00000 2.23351 A52 1.99524 -0.00000 -0.00001 -0.00001 -0.00002 1.99523 A53 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10146 A54 2.18641 0.00000 0.00001 0.00001 0.00002 2.18643 A55 2.12086 0.00000 0.00001 -0.00000 0.00000 2.12087 A56 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A57 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07520 A58 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A59 2.10700 -0.00000 0.00001 -0.00000 0.00001 2.10701 A60 2.06789 0.00000 -0.00001 0.00000 -0.00000 2.06788 A61 2.09161 0.00000 -0.00000 -0.00000 -0.00000 2.09161 A62 2.09894 0.00000 -0.00000 0.00000 0.00000 2.09894 A63 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A64 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09141 A65 2.09458 0.00000 -0.00000 0.00000 -0.00000 2.09458 A66 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A67 2.09276 0.00000 -0.00000 -0.00000 -0.00000 2.09275 A68 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A69 2.09854 0.00000 0.00000 0.00000 0.00000 2.09855 A70 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A71 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A72 2.09500 0.00000 -0.00000 0.00000 -0.00000 2.09500 A73 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 A74 3.14147 -0.00000 0.00002 -0.00002 0.00000 3.14147 D1 -0.00627 -0.00000 0.00000 -0.00002 -0.00001 -0.00629 D2 3.08920 0.00000 0.00001 0.00002 0.00003 3.08922 D3 -0.00099 0.00000 0.00000 0.00002 0.00002 -0.00097 D4 3.13056 -0.00000 0.00005 -0.00000 0.00004 3.13061 D5 -2.81325 0.00000 -0.00008 0.00001 -0.00007 -2.81331 D6 -0.70243 -0.00000 -0.00006 -0.00001 -0.00006 -0.70250 D7 1.37479 0.00000 -0.00007 0.00003 -0.00003 1.37476 D8 0.00304 0.00000 -0.00000 -0.00001 -0.00001 0.00303 D9 3.13753 -0.00000 0.00001 -0.00002 -0.00001 3.13751 D10 -0.00330 0.00000 -0.00001 0.00004 0.00003 -0.00327 D11 3.13862 -0.00000 0.00000 -0.00001 -0.00000 3.13862 D12 -0.00069 0.00000 -0.00002 0.00005 0.00003 -0.00065 D13 -3.12925 0.00000 -0.00002 0.00004 0.00002 -3.12923 D14 -0.00148 -0.00000 0.00001 -0.00003 -0.00001 -0.00150 D15 -3.13610 -0.00000 0.00000 -0.00002 -0.00001 -3.13611 D16 0.00266 -0.00000 0.00002 -0.00006 -0.00004 0.00262 D17 -3.13925 -0.00000 0.00000 -0.00001 -0.00001 -3.13926 D18 3.12979 -0.00000 0.00002 -0.00005 -0.00003 3.12976 D19 -0.01212 -0.00000 0.00001 -0.00000 0.00001 -0.01211 D20 1.76559 -0.00000 0.00002 0.00003 0.00005 1.76564 D21 -0.36356 0.00000 0.00002 0.00003 0.00005 -0.36351 D22 -2.43154 -0.00000 0.00003 0.00003 0.00005 -2.43149 D23 -1.36006 -0.00000 0.00001 0.00001 0.00003 -1.36003 D24 2.79397 0.00000 0.00002 0.00002 0.00004 2.79401 D25 0.72599 0.00000 0.00002 0.00001 0.00004 0.72603 D26 0.01216 0.00000 -0.00001 0.00002 0.00001 0.01217 D27 -3.08535 -0.00000 -0.00001 -0.00002 -0.00003 -3.08538 D28 -0.01322 0.00000 0.00001 -0.00001 0.00001 -0.01321 D29 3.14096 -0.00000 -0.00001 -0.00001 -0.00003 3.14093 D30 1.13401 0.00000 0.00003 -0.00004 -0.00001 1.13401 D31 -0.98063 0.00000 0.00001 -0.00002 -0.00000 -0.98063 D32 -3.04441 -0.00000 0.00002 -0.00006 -0.00004 -3.04445 D33 -3.04692 -0.00000 0.00003 -0.00005 -0.00002 -3.04695 D34 1.12162 0.00000 0.00001 -0.00002 -0.00002 1.12160 D35 -0.94216 -0.00000 0.00001 -0.00007 -0.00005 -0.94221 D36 -0.96554 0.00000 0.00002 -0.00004 -0.00002 -0.96555 D37 -3.08018 0.00000 0.00000 -0.00001 -0.00001 -3.08019 D38 1.13923 -0.00000 0.00001 -0.00005 -0.00005 1.13918 D39 -0.03758 -0.00000 -0.00002 -0.00001 -0.00003 -0.03761 D40 -3.13269 0.00000 -0.00001 -0.00001 -0.00002 -3.13270 D41 2.00412 0.00000 -0.00001 -0.00003 -0.00004 2.00408 D42 -1.09099 0.00000 0.00000 -0.00003 -0.00003 -1.09101 D43 -2.16890 -0.00000 -0.00001 -0.00002 -0.00003 -2.16893 D44 1.01918 -0.00000 0.00000 -0.00002 -0.00002 1.01916 D45 0.09005 0.00000 0.00006 0.00007 0.00013 0.09018 D46 -3.04099 0.00000 0.00005 0.00003 0.00009 -3.04090 D47 -1.94228 0.00000 0.00008 0.00009 0.00016 -1.94212 D48 1.20987 -0.00000 0.00007 0.00005 0.00012 1.20999 D49 2.22326 0.00000 0.00007 0.00007 0.00014 2.22340 D50 -0.90778 0.00000 0.00006 0.00003 0.00009 -0.90768 D51 -3.11577 -0.00000 0.00000 -0.00001 -0.00001 -3.11577 D52 -0.03599 0.00000 0.00003 0.00002 0.00005 -0.03594 D53 -0.01864 -0.00000 -0.00001 -0.00000 -0.00002 -0.01865 D54 3.06113 0.00000 0.00002 0.00002 0.00004 3.06118 D55 0.06682 0.00000 0.00002 -0.00000 0.00002 0.06684 D56 -3.12392 0.00000 -0.00001 0.00004 0.00003 -3.12390 D57 -3.02939 0.00000 0.00003 -0.00001 0.00003 -3.02936 D58 0.06305 0.00000 0.00001 0.00003 0.00004 0.06309 D59 -3.14053 -0.00000 -0.00001 0.00000 -0.00000 -3.14053 D60 -0.05371 -0.00000 -0.00000 -0.00001 -0.00002 -0.05373 D61 0.06005 -0.00000 -0.00003 -0.00003 -0.00006 0.05999 D62 -3.13632 -0.00000 -0.00003 -0.00004 -0.00007 -3.13639 D63 -3.11547 0.00000 0.00002 -0.00001 0.00002 -3.11545 D64 0.08823 0.00000 0.00002 0.00000 0.00002 0.08825 D65 0.08169 0.00000 0.00002 0.00001 0.00003 0.08172 D66 -2.99779 0.00000 0.00002 0.00002 0.00003 -2.99776 D67 -0.03689 0.00000 -0.00002 0.00002 -0.00001 -0.03690 D68 3.03995 0.00000 -0.00002 0.00001 -0.00001 3.03994 D69 3.05645 -0.00000 -0.00002 0.00000 -0.00002 3.05643 D70 -0.03505 -0.00000 0.00001 -0.00004 -0.00003 -0.03508 D71 0.06421 -0.00000 -0.00001 -0.00008 -0.00010 0.06411 D72 -3.12774 -0.00000 -0.00001 -0.00004 -0.00005 -3.12779 D73 -3.08776 -0.00000 -0.00001 -0.00005 -0.00005 -3.08782 D74 0.00348 -0.00000 -0.00000 -0.00001 -0.00001 0.00347 D75 0.00821 -0.00000 -0.00001 -0.00001 -0.00002 0.00820 D76 3.13651 0.00000 0.00002 -0.00000 0.00002 3.13653 D77 -3.12237 0.00000 -0.00006 0.00001 -0.00005 -3.12241 D78 0.00593 0.00000 -0.00003 0.00002 -0.00001 0.00592 D79 -3.02583 -0.00000 -0.00057 0.00001 -0.00056 -3.02639 D80 0.11460 -0.00000 -0.00056 0.00001 -0.00055 0.11405 D81 0.12981 -0.00000 -0.00060 0.00000 -0.00060 0.12921 D82 -3.01294 -0.00000 -0.00059 0.00000 -0.00059 -3.01353 D83 -3.13980 -0.00000 -0.00000 -0.00000 -0.00001 -3.13981 D84 0.01074 -0.00000 -0.00005 -0.00000 -0.00005 0.01069 D85 0.00294 -0.00000 -0.00001 -0.00000 -0.00001 0.00293 D86 -3.12970 -0.00000 -0.00005 -0.00001 -0.00006 -3.12976 D87 3.13893 0.00000 0.00001 0.00000 0.00001 3.13893 D88 -0.00061 0.00000 0.00000 0.00000 0.00001 -0.00061 D89 -0.00379 0.00000 0.00001 0.00000 0.00001 -0.00378 D90 3.13985 0.00000 0.00001 0.00000 0.00001 3.13987 D91 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D92 -3.13916 0.00000 -0.00001 0.00000 -0.00001 -3.13917 D93 3.13251 0.00000 0.00004 0.00000 0.00005 3.13255 D94 -0.00632 0.00000 0.00003 0.00000 0.00003 -0.00629 D95 -0.00148 0.00000 0.00001 0.00000 0.00001 -0.00148 D96 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D97 3.13736 0.00000 0.00002 0.00000 0.00002 3.13737 D98 -0.00328 0.00000 0.00001 0.00000 0.00001 -0.00327 D99 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D102 -0.00058 -0.00000 0.00001 -0.00000 0.00000 -0.00057 D103 0.00203 0.00000 -0.00001 -0.00000 -0.00001 0.00202 D104 3.14155 0.00000 -0.00000 -0.00000 -0.00001 3.14155 D105 -3.13930 -0.00000 -0.00001 0.00000 -0.00001 -3.13931 D106 0.00022 -0.00000 -0.00001 -0.00000 -0.00001 0.00021 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.545343D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106531 5.330162 7.713773 2 9 0 -0.401491 7.449798 1.449984 3 9 0 2.946583 10.185732 4.789723 4 8 0 2.696641 5.918780 5.020110 5 1 0 1.758394 5.728694 4.898278 6 7 0 5.287901 6.051473 1.646779 7 7 0 4.956980 8.117613 2.506128 8 7 0 4.779434 7.167401 3.465659 9 7 0 1.876005 7.714678 8.751085 10 7 0 -0.043487 9.160702 15.980914 11 6 0 5.257643 7.399210 1.440005 12 6 0 4.980763 5.943889 2.926464 13 6 0 4.413671 7.530138 4.820252 14 6 0 2.897372 7.322310 5.118811 15 6 0 1.994763 8.115891 4.100969 16 6 0 1.162519 7.424825 3.211084 17 6 0 0.400469 8.143704 2.303652 18 6 0 0.382609 9.538312 2.283400 19 6 0 1.234576 10.200312 3.143651 20 6 0 2.028491 9.508939 4.008736 21 6 0 2.551205 7.830983 6.467933 22 6 0 2.178334 7.112774 7.589032 23 6 0 1.678110 5.495608 9.347243 24 6 0 1.606420 6.842399 9.734104 25 6 0 1.253999 7.323667 11.083660 26 6 0 1.101410 6.438321 12.161485 27 6 0 0.767769 6.906905 13.423554 28 6 0 0.579899 8.281138 13.630521 29 6 0 0.732144 9.175261 12.560213 30 6 0 1.066803 8.697336 11.302473 31 6 0 0.235202 8.768184 14.930128 32 1 0 5.467555 7.858725 0.486290 33 1 0 4.893626 5.031849 3.494719 34 1 0 1.128683 6.345117 3.162256 35 1 0 -0.331632 10.050001 1.644251 36 1 0 2.581258 8.904774 6.606829 37 1 0 1.489055 4.620770 9.949959 38 1 0 1.249605 5.374172 12.028396 39 1 0 0.654427 6.216384 14.249464 40 1 0 0.587556 10.236307 12.719575 41 1 0 1.184673 9.384881 10.475736 42 1 0 4.687105 8.571133 4.966080 43 1 0 4.975423 6.906748 5.517638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072347 0.000000 3 F 5.729948 5.463405 0.000000 4 O 2.819667 4.968726 4.280470 0.000000 5 H 2.864794 4.417922 4.613975 0.965030 0.000000 6 N 6.888384 5.862016 5.696662 4.255773 4.809766 7 N 6.558545 5.502239 3.678807 4.032878 4.654059 8 N 5.344748 5.566388 3.771313 2.883297 3.639911 9 N 2.610569 7.652662 4.790056 4.221240 4.336138 10 N 9.361689 14.635685 11.629013 11.754045 11.740966 11 C 7.319196 5.659369 4.932171 4.644088 5.195673 12 C 5.617491 5.780693 5.059926 3.098580 3.783916 13 C 4.305259 5.878005 3.034049 2.363178 3.209639 14 C 3.365696 4.935488 2.882691 1.421242 1.971171 15 C 4.563456 3.635029 2.380039 2.482891 2.527900 16 C 5.054996 2.355467 3.646586 2.809675 2.465472 17 C 6.332146 1.361395 4.102819 4.195453 3.795828 18 C 7.083035 2.381446 3.643456 5.093656 4.821158 19 C 6.735330 3.620849 2.375023 4.897983 4.832025 20 C 5.585299 4.085595 1.382347 3.789266 3.892876 21 C 2.829127 5.834684 2.918485 2.402887 2.740801 22 C 1.788413 6.667608 4.227222 2.879866 3.054863 23 C 1.696803 8.397041 6.661627 4.465485 4.455790 24 C 2.572684 8.545600 6.117255 4.925788 4.964740 25 C 4.007119 9.775698 7.118279 6.389175 6.407598 26 C 4.692593 10.863612 8.472935 7.335798 7.327304 27 C 6.072890 12.042770 9.488992 8.678411 8.663132 28 C 6.785777 12.248255 9.348175 9.176084 9.173653 29 C 6.337326 11.300423 8.142807 8.444944 8.463881 30 C 5.029677 10.039112 6.940087 7.060087 7.092591 31 C 8.209606 13.559418 10.591923 10.601238 10.592291 32 H 8.362214 5.961680 5.503616 5.656578 6.144961 33 H 5.065304 6.169739 5.659551 2.817838 3.505032 34 H 4.764728 2.548260 4.550135 2.468173 1.946866 35 H 8.066016 2.608386 4.545230 6.134643 5.799189 36 H 3.772074 6.132438 2.253039 3.383364 3.699154 37 H 2.425910 9.155716 7.727950 5.238941 5.178757 38 H 4.399116 10.905831 8.856027 7.176809 7.157034 39 H 6.753461 12.902052 10.511726 9.457282 9.428747 40 H 7.171861 11.651031 8.273458 9.075849 9.102863 41 H 4.991894 9.366145 6.006366 6.638054 6.693647 42 H 4.971224 6.286027 2.380640 3.316601 4.081838 43 H 3.941976 6.764016 3.924001 2.533074 3.481478 6 7 8 9 10 6 N 0.000000 7 N 2.262062 0.000000 8 N 2.193664 1.362030 0.000000 9 N 8.054716 6.975260 6.055174 0.000000 10 N 15.606359 14.410502 13.559698 7.618783 0.000000 11 C 1.363843 1.320272 2.094205 8.061445 15.576998 12 C 1.320418 2.214119 1.352127 6.833844 14.353035 13 C 3.608554 2.448568 1.449235 4.682441 12.127875 14 C 4.402802 3.420615 2.509794 3.793489 11.402351 15 C 4.596698 3.364261 3.009592 4.668903 12.098726 16 C 4.620814 3.921078 3.634989 5.593272 12.943580 17 C 5.356856 4.561082 4.634518 6.628021 13.722203 18 C 6.051878 4.795088 5.133325 6.883809 13.709341 19 C 5.990237 4.312814 4.676350 6.167100 12.942548 20 C 5.306285 3.573467 3.653138 5.072721 12.155139 21 C 5.822344 4.643900 3.797235 2.383738 9.949742 22 C 6.790151 5.879328 4.875542 1.343152 8.919314 23 C 8.522718 8.026628 6.856101 2.306261 7.771898 24 C 8.920969 8.068213 7.033281 1.341593 6.864354 25 C 10.341449 9.376378 8.395656 2.445544 5.388994 26 C 11.324108 10.531447 9.469784 3.722890 4.828062 27 C 12.643409 11.756084 10.738761 4.869564 3.503973 28 C 13.067011 11.955656 11.054452 5.080321 2.585843 29 C 12.231763 10.956847 10.154948 4.236883 3.507564 30 C 10.865113 9.635624 8.805678 2.851316 4.830658 31 C 14.469197 13.306923 12.435698 6.479404 1.155806 32 H 2.155266 2.099394 3.134977 9.012592 16.496972 33 H 2.147084 3.240874 2.138801 6.628197 14.047333 34 H 4.436439 4.269438 3.754488 5.802517 13.176475 35 H 6.896912 5.696172 6.144095 7.799646 14.367107 36 H 6.330035 4.804105 4.209202 2.551773 9.737980 37 H 9.242345 8.925527 7.704418 3.340553 7.702732 38 H 11.159953 10.580391 9.433759 4.075673 5.624259 39 H 13.428475 12.650398 11.584928 5.828319 3.486260 40 H 12.736283 11.309077 10.612491 4.875205 3.491629 41 H 10.290704 8.907914 8.184174 2.498388 5.644963 42 H 4.210393 2.515925 2.056757 4.791874 12.002193 43 H 3.976517 3.245878 2.077731 4.551299 11.821587 11 12 13 14 15 11 C 0.000000 12 C 2.098615 0.000000 13 C 3.486474 2.534603 0.000000 14 C 4.371545 3.323695 1.559324 0.000000 15 C 4.270919 3.874694 2.590674 1.574953 0.000000 16 C 4.461773 4.105261 3.629118 2.580629 1.400749 17 C 4.989218 5.119196 4.776560 3.851536 2.402684 18 C 5.390086 5.871663 5.168930 4.390246 2.815294 19 C 5.189764 5.674348 4.477440 3.866399 2.416434 20 C 4.634302 4.753609 3.203638 2.601647 1.396505 21 C 5.726368 4.691042 2.504823 1.482805 2.448126 22 C 6.882930 5.564121 3.582885 2.581262 3.634079 23 C 8.886010 7.234284 5.667120 4.764774 5.872780 24 C 9.079292 7.650978 5.700840 4.816409 5.788333 25 C 10.441980 9.073720 7.018293 6.187091 7.066422 26 C 11.538965 10.028931 8.127536 7.321624 8.281561 27 C 12.806513 11.351899 9.364712 8.583503 9.480388 28 C 13.086931 11.807082 9.637565 8.873513 9.635430 29 C 12.136455 11.013703 8.727375 7.968445 8.618311 30 C 10.794283 9.646661 7.388035 6.593887 7.284288 31 C 14.459683 13.213059 11.009176 10.268380 10.990552 32 H 1.079254 3.139747 4.472345 5.324832 5.019196 33 H 3.155750 1.078111 2.868596 3.445129 4.275776 34 H 4.596256 3.880090 3.865795 2.812699 2.183327 35 H 6.189378 6.835625 6.241361 5.471685 3.897224 36 H 6.010476 5.298070 2.905033 2.195067 2.691774 37 H 9.712945 7.954379 6.582681 5.711537 6.832444 38 H 11.501268 9.853490 8.161914 7.365646 8.421186 39 H 13.662756 12.124428 10.235619 9.466926 10.411367 40 H 12.533456 11.559850 9.184868 8.461574 8.986477 41 H 10.108235 9.123718 6.771337 5.990341 6.550133 42 H 3.759272 3.338964 1.086141 2.187700 2.864327 43 H 4.116947 2.764291 1.091113 2.156398 3.514728 16 17 18 19 20 16 C 0.000000 17 C 1.385979 0.000000 18 C 2.436326 1.394870 0.000000 19 C 2.777241 2.372966 1.379899 0.000000 20 C 2.393676 2.724267 2.384654 1.362597 0.000000 21 C 3.563774 4.697307 5.012794 4.289299 3.022651 22 C 4.505074 5.670878 6.103900 5.494086 4.310752 23 C 6.452919 7.632624 8.241338 7.798430 6.687993 24 C 6.563997 7.639327 8.017397 7.405938 6.329962 25 C 7.873757 8.859430 9.116389 8.445070 7.445119 26 C 9.004811 10.028784 10.378015 9.771982 8.761022 27 C 10.233212 11.194499 11.453196 10.804668 9.848797 28 C 10.470788 11.329124 11.418256 10.681118 9.807378 29 C 9.521317 10.313640 10.289163 9.485505 8.655613 30 C 8.191399 9.040425 9.083999 8.297798 7.401496 31 C 11.832182 12.642989 12.671012 11.915149 11.092403 32 H 5.113326 5.390675 5.648654 5.519303 5.192108 33 H 4.441615 5.593812 6.490360 6.342311 5.340182 34 H 1.081341 2.121888 3.394924 3.856693 3.396461 35 H 3.402793 2.145869 1.086498 2.173430 3.384334 36 H 3.966630 4.883891 4.891571 3.935171 2.724088 37 H 7.306284 8.488939 9.175106 8.804650 7.712543 38 H 9.053052 10.147018 10.632812 10.110912 9.056374 39 H 11.115949 12.102952 12.421585 11.813015 10.844421 40 H 9.932090 10.625697 10.461498 9.597825 8.859124 41 H 7.524459 8.302918 8.232935 7.377458 6.522999 42 H 4.100822 5.064234 5.163419 4.230299 2.977283 43 H 4.486294 5.726252 6.203174 5.520626 4.211008 21 22 23 24 25 21 C 0.000000 22 C 1.382650 0.000000 23 C 3.808766 2.440646 0.000000 24 C 3.540874 2.236408 1.403084 0.000000 25 C 4.821312 3.620952 2.556719 1.475507 0.000000 26 C 6.038042 4.745733 3.023450 2.512070 1.403150 27 C 7.239836 6.006140 4.408718 3.784117 2.425946 28 C 7.442537 6.357646 5.226062 4.278526 2.803153 29 C 6.498611 5.572967 4.975729 3.767427 2.425066 30 C 5.130964 4.187598 3.801010 2.488325 1.403527 31 C 8.823319 7.772247 6.630259 5.708551 4.233189 32 H 6.654767 7.862847 9.922737 10.072901 11.416855 33 H 4.707663 5.335397 6.693777 7.281053 8.723035 34 H 3.893440 4.613829 6.267185 6.607928 7.982601 35 H 6.041747 7.089969 9.171567 8.915743 9.952365 36 H 1.083154 2.082868 4.466314 3.870859 4.929862 37 H 4.853672 3.501309 1.079050 2.235174 2.940439 38 H 6.216818 4.857285 2.717893 2.747141 2.166351 39 H 8.170490 6.891092 5.059566 4.656894 3.407033 40 H 6.980295 6.213654 5.919135 4.633545 3.406440 41 H 4.510487 3.805640 4.079635 2.681810 2.150112 42 H 2.713936 3.911601 6.140642 5.934070 7.125108 43 H 2.762988 3.486665 5.246853 5.397491 6.708459 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413714 1.402372 0.000000 29 C 2.790373 2.427358 1.402923 0.000000 30 C 2.417074 2.791783 2.414561 1.386478 0.000000 31 C 3.720747 2.453110 1.430037 2.455435 3.722427 32 H 12.545555 13.797346 14.029912 13.035989 11.707250 33 H 9.564095 10.914225 11.484799 10.801342 9.436174 34 H 8.999754 10.283002 10.659922 9.822860 8.473482 35 H 11.212050 12.240904 12.150326 11.002501 9.852237 36 H 6.255202 7.331301 7.329844 6.239806 4.938186 37 H 2.888704 4.220490 5.269858 5.303747 4.315782 38 H 1.082630 2.127887 3.386114 3.872838 3.406435 39 H 2.146789 1.082493 2.156816 3.408014 3.874265 40 H 3.873010 3.407782 2.156981 1.082645 2.146226 41 H 3.395718 3.873475 3.396567 2.143308 1.081714 42 H 8.317448 9.468881 9.593007 8.583563 7.298793 43 H 7.705071 8.955885 9.328905 8.529329 7.207485 31 32 33 34 35 31 C 0.000000 32 H 15.389252 0.000000 33 H 12.900763 4.167886 0.000000 34 H 12.047920 5.317670 4.001249 0.000000 35 H 13.359599 6.306595 7.477259 4.261810 0.000000 36 H 8.648696 6.847329 5.480130 4.530663 5.867167 37 H 6.601157 10.764471 7.309597 7.012571 10.088421 38 H 4.579124 12.537317 9.285457 8.919967 11.497572 39 H 2.674086 14.672711 11.620605 11.098093 13.212127 40 H 2.676954 13.383592 11.433573 10.333273 11.114963 41 H 4.596022 10.975485 9.024402 7.920246 8.985360 42 H 10.915151 4.602733 3.838501 4.568511 6.197525 43 H 10.701851 5.144212 2.759372 4.545400 7.283406 36 37 38 39 40 36 H 0.000000 37 H 5.542754 0.000000 38 H 6.605440 2.223702 0.000000 39 H 8.327664 4.661366 2.448816 0.000000 40 H 6.566087 6.325956 4.955441 4.301722 0.000000 41 H 4.141183 4.802691 4.301250 4.955961 2.473112 42 H 2.690346 7.118422 8.480169 10.391753 8.927249 43 H 3.303100 6.084893 7.656401 9.766903 9.066821 41 42 43 41 H 0.000000 42 H 6.579174 0.000000 43 H 6.715182 1.776942 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): 0.3073793 0.0579700 0.0548158 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 2788.1203661070 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.chk" B after Tr= 0.000411 -0.000224 0.000106 Rot= 1.000000 0.000004 -0.000001 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2561 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2526 1716. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550774 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000000352 0.000003797 0.000001298 2 9 -0.000002190 0.000000289 -0.000001613 3 9 -0.000004034 -0.000004017 -0.000002773 4 8 -0.000000314 0.000002599 0.000001529 5 1 -0.000002270 -0.000000833 -0.000001212 6 7 0.000002681 0.000002928 -0.000001802 7 7 -0.000001983 -0.000003045 -0.000001327 8 7 0.000004493 0.000000532 -0.000003311 9 7 0.000000301 0.000000258 0.000003904 10 7 0.000001738 -0.000002263 -0.000001563 11 6 -0.000002066 0.000003209 -0.000001899 12 6 -0.000006346 0.000002635 0.000004870 13 6 0.000002836 -0.000000012 0.000003932 14 6 -0.000008567 0.000007599 0.000000439 15 6 0.000003773 -0.000002893 0.000001350 16 6 0.000000422 0.000000470 0.000000441 17 6 0.000000288 0.000008080 0.000003373 18 6 0.000001058 -0.000008127 0.000000853 19 6 -0.000004947 0.000005350 -0.000001749 20 6 0.000008392 -0.000000789 0.000005825 21 6 0.000001753 -0.000005875 -0.000001598 22 6 0.000001823 -0.000003003 -0.000002424 23 6 0.000002664 -0.000002086 -0.000005826 24 6 -0.000001771 0.000002352 0.000003037 25 6 0.000001348 0.000001493 -0.000001327 26 6 0.000000372 0.000001600 -0.000000156 27 6 0.000000959 0.000002109 -0.000001716 28 6 0.000001603 -0.000002874 -0.000002312 29 6 0.000000642 -0.000003285 0.000002384 30 6 0.000001511 -0.000004203 -0.000001017 31 6 0.000000191 0.000001416 0.000005569 32 1 -0.000000169 0.000001031 -0.000002492 33 1 -0.000000780 -0.000001374 -0.000000471 34 1 -0.000001197 -0.000000795 -0.000001255 35 1 -0.000001769 0.000002038 -0.000000561 36 1 -0.000000684 0.000001220 0.000000311 37 1 -0.000000441 -0.000001855 0.000000698 38 1 0.000001049 -0.000002975 -0.000001049 39 1 0.000000745 -0.000001847 0.000001866 40 1 0.000000487 0.000000640 0.000001507 41 1 0.000000873 0.000000175 -0.000000997 42 1 -0.000001455 0.000000966 -0.000001746 43 1 -0.000000666 -0.000000636 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008567 RMS 0.000002826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006666 RMS 0.000001522 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 3.31D-09 DEPred=-2.55D-09 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00069 0.00200 0.00484 0.00756 0.01007 Eigenvalues --- 0.01099 0.01456 0.01503 0.01623 0.01759 Eigenvalues --- 0.01770 0.01777 0.01958 0.02041 0.02051 Eigenvalues --- 0.02079 0.02114 0.02117 0.02142 0.02154 Eigenvalues --- 0.02157 0.02187 0.02190 0.02192 0.02250 Eigenvalues --- 0.02277 0.02313 0.02384 0.02446 0.02462 Eigenvalues --- 0.02492 0.02984 0.03564 0.04465 0.04737 Eigenvalues --- 0.05431 0.05523 0.06404 0.06948 0.07729 Eigenvalues --- 0.08070 0.08477 0.09561 0.12654 0.13117 Eigenvalues --- 0.15683 0.15855 0.15956 0.15983 0.15998 Eigenvalues --- 0.16006 0.16013 0.16029 0.16125 0.16273 Eigenvalues --- 0.16281 0.17694 0.19162 0.20544 0.22068 Eigenvalues --- 0.22251 0.22999 0.23546 0.23622 0.23900 Eigenvalues --- 0.23920 0.24408 0.24678 0.24830 0.25028 Eigenvalues --- 0.25142 0.25183 0.25634 0.25791 0.26625 Eigenvalues --- 0.27254 0.27999 0.30515 0.32462 0.33551 Eigenvalues --- 0.34526 0.34617 0.35180 0.35198 0.35409 Eigenvalues --- 0.35534 0.35551 0.35636 0.35715 0.35859 Eigenvalues --- 0.36037 0.36099 0.36346 0.36494 0.37977 Eigenvalues --- 0.38977 0.40237 0.41393 0.41608 0.41908 Eigenvalues --- 0.42347 0.43544 0.44225 0.44550 0.45373 Eigenvalues --- 0.45589 0.46015 0.46447 0.47062 0.47981 Eigenvalues --- 0.48888 0.49400 0.50524 0.51217 0.52050 Eigenvalues --- 0.52860 0.53252 0.54492 0.54591 0.56786 Eigenvalues --- 0.59850 0.65492 1.31256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.46817408D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53249 -0.53249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019369 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37961 -0.00000 0.00001 -0.00001 -0.00001 3.37960 R2 3.20649 -0.00000 -0.00001 -0.00001 -0.00002 3.20648 R3 2.57266 0.00000 -0.00000 0.00001 0.00000 2.57267 R4 2.61226 -0.00001 0.00001 -0.00001 -0.00001 2.61225 R5 1.82364 0.00000 0.00000 0.00000 0.00000 1.82365 R6 2.68576 -0.00000 0.00001 -0.00000 0.00001 2.68577 R7 2.57729 -0.00000 0.00000 0.00000 0.00000 2.57729 R8 2.49523 0.00000 0.00000 0.00000 0.00001 2.49523 R9 2.57386 0.00000 0.00000 -0.00000 0.00000 2.57386 R10 2.49495 -0.00000 -0.00000 -0.00000 -0.00000 2.49495 R11 2.55515 -0.00000 -0.00000 -0.00000 -0.00001 2.55514 R12 2.73866 0.00000 0.00001 0.00000 0.00001 2.73867 R13 2.53819 0.00000 -0.00001 0.00001 0.00000 2.53819 R14 2.53524 -0.00000 0.00000 -0.00000 0.00000 2.53525 R15 2.18416 -0.00000 0.00000 -0.00000 -0.00000 2.18416 R16 2.03949 0.00000 0.00000 0.00000 0.00000 2.03950 R17 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R18 2.94670 0.00000 0.00000 0.00001 0.00001 2.94671 R19 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R20 2.06190 -0.00000 -0.00000 -0.00000 -0.00000 2.06190 R21 2.97623 -0.00001 -0.00003 -0.00002 -0.00004 2.97619 R22 2.80210 -0.00000 0.00000 -0.00001 -0.00000 2.80209 R23 2.64703 0.00000 -0.00000 0.00000 -0.00000 2.64703 R24 2.63901 -0.00000 0.00001 -0.00000 0.00000 2.63902 R25 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R26 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R27 2.63592 -0.00001 -0.00000 -0.00001 -0.00001 2.63591 R28 2.60763 0.00000 0.00000 0.00000 0.00000 2.60764 R29 2.05318 0.00000 0.00000 0.00000 0.00000 2.05319 R30 2.57493 0.00001 -0.00000 0.00001 0.00000 2.57494 R31 2.61283 -0.00000 -0.00000 -0.00000 -0.00000 2.61283 R32 2.04686 0.00000 0.00000 0.00000 0.00000 2.04687 R33 2.65145 0.00000 0.00000 0.00001 0.00001 2.65145 R34 2.03911 0.00000 0.00000 0.00000 0.00000 2.03911 R35 2.78830 -0.00000 -0.00000 -0.00000 -0.00000 2.78830 R36 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R37 2.65228 -0.00000 -0.00000 -0.00000 -0.00001 2.65228 R38 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R39 2.04587 0.00000 -0.00000 0.00000 0.00000 2.04588 R40 2.65010 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R41 2.04562 0.00000 -0.00000 0.00000 0.00000 2.04562 R42 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R43 2.70238 0.00000 0.00000 0.00001 0.00001 2.70239 R44 2.62006 0.00000 0.00000 0.00000 0.00001 2.62007 R45 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04415 A1 1.55089 0.00000 -0.00000 0.00000 0.00000 1.55089 A2 1.91836 0.00000 -0.00001 0.00000 -0.00000 1.91835 A3 1.79496 0.00000 -0.00000 0.00000 0.00000 1.79496 A4 1.79153 0.00000 0.00000 0.00000 0.00001 1.79154 A5 1.90810 0.00000 -0.00000 0.00000 0.00000 1.90810 A6 2.11386 0.00000 0.00000 0.00000 0.00001 2.11387 A7 2.26114 -0.00000 -0.00000 -0.00001 -0.00001 2.26113 A8 1.96904 -0.00000 0.00001 -0.00000 0.00000 1.96904 A9 2.00461 -0.00000 -0.00000 -0.00000 -0.00001 2.00460 A10 2.15364 0.00000 -0.00000 -0.00000 -0.00000 2.15364 A11 2.12491 0.00000 0.00001 0.00000 0.00001 2.12492 A12 1.92557 -0.00000 0.00000 -0.00001 -0.00000 1.92557 A13 2.21249 0.00000 0.00001 -0.00000 0.00000 2.21249 A14 2.14512 0.00000 -0.00001 0.00001 -0.00000 2.14512 A15 1.97254 0.00000 -0.00000 -0.00000 -0.00000 1.97254 A16 1.87743 -0.00000 -0.00001 -0.00001 -0.00001 1.87741 A17 1.90125 -0.00000 0.00000 0.00000 0.00001 1.90125 A18 1.92499 -0.00000 0.00000 -0.00001 -0.00001 1.92499 A19 1.87771 -0.00000 0.00000 0.00000 0.00001 1.87771 A20 1.90939 0.00000 0.00000 0.00001 0.00001 1.90940 A21 1.82933 0.00000 -0.00001 0.00000 -0.00000 1.82933 A22 1.95171 -0.00000 -0.00000 -0.00001 -0.00001 1.95170 A23 1.94872 -0.00000 -0.00001 -0.00000 -0.00001 1.94871 A24 1.94593 -0.00000 0.00001 -0.00001 -0.00001 1.94592 A25 1.93424 -0.00000 -0.00001 -0.00001 -0.00002 1.93422 A26 1.85600 0.00000 0.00002 0.00003 0.00005 1.85605 A27 2.09727 0.00000 0.00001 0.00000 0.00001 2.09728 A28 2.13113 -0.00000 0.00000 -0.00001 -0.00001 2.13113 A29 2.05389 0.00000 -0.00001 0.00000 -0.00001 2.05389 A30 2.07913 -0.00000 0.00001 -0.00001 0.00000 2.07913 A31 2.14110 0.00000 -0.00001 0.00001 -0.00000 2.14110 A32 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 A33 2.06016 0.00000 -0.00000 0.00000 -0.00000 2.06016 A34 2.08628 -0.00000 0.00000 -0.00000 -0.00000 2.08628 A35 2.13546 0.00000 -0.00000 0.00000 0.00000 2.13546 A36 2.05183 0.00000 0.00000 0.00000 0.00000 2.05184 A37 2.08039 -0.00000 -0.00001 0.00000 -0.00001 2.08038 A38 2.14918 -0.00000 0.00001 -0.00000 0.00000 2.14918 A39 2.10843 -0.00000 -0.00000 -0.00001 -0.00001 2.10843 A40 2.05682 -0.00000 -0.00001 -0.00000 -0.00001 2.05681 A41 2.09121 0.00000 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2.10701 A60 2.06788 0.00000 -0.00000 0.00000 -0.00000 2.06788 A61 2.09161 0.00000 -0.00000 0.00000 -0.00000 2.09161 A62 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A63 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A64 2.09141 -0.00000 0.00000 -0.00000 0.00000 2.09141 A65 2.09458 0.00000 -0.00000 0.00000 0.00000 2.09458 A66 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09719 A67 2.09275 0.00000 -0.00000 0.00000 0.00000 2.09275 A68 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A69 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A70 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A71 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A72 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A74 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D1 -0.00629 0.00000 -0.00001 0.00001 0.00000 -0.00629 D2 3.08922 0.00000 0.00001 0.00001 0.00003 3.08925 D3 -0.00097 -0.00000 0.00001 -0.00001 0.00000 -0.00096 D4 3.13061 -0.00000 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-0.00002 0.00001 -2.43148 D23 -1.36003 0.00000 0.00002 0.00003 0.00004 -1.35998 D24 2.79401 0.00000 0.00002 0.00005 0.00007 2.79407 D25 0.72603 0.00000 0.00002 0.00003 0.00005 0.72608 D26 0.01217 -0.00000 0.00000 -0.00001 -0.00001 0.01216 D27 -3.08538 -0.00000 -0.00002 -0.00002 -0.00003 -3.08541 D28 -0.01321 0.00000 0.00000 0.00001 0.00001 -0.01320 D29 3.14093 -0.00000 -0.00001 0.00000 -0.00001 3.14092 D30 1.13401 0.00000 -0.00000 0.00004 0.00004 1.13404 D31 -0.98063 0.00000 -0.00000 0.00005 0.00005 -0.98058 D32 -3.04445 -0.00000 -0.00002 0.00003 0.00001 -3.04443 D33 -3.04695 -0.00000 -0.00001 0.00002 0.00001 -3.04694 D34 1.12160 0.00000 -0.00001 0.00004 0.00003 1.12163 D35 -0.94221 -0.00000 -0.00003 0.00001 -0.00001 -0.94223 D36 -0.96555 0.00000 -0.00001 0.00003 0.00003 -0.96553 D37 -3.08019 0.00000 -0.00001 0.00005 0.00004 -3.08015 D38 1.13918 -0.00000 -0.00003 0.00003 0.00000 1.13918 D39 -0.03761 -0.00000 -0.00002 -0.00003 -0.00004 -0.03765 D40 -3.13270 -0.00000 -0.00001 -0.00002 -0.00003 -3.13273 D41 2.00408 0.00000 -0.00002 -0.00003 -0.00005 2.00403 D42 -1.09101 0.00000 -0.00001 -0.00003 -0.00004 -1.09106 D43 -2.16893 -0.00000 -0.00002 -0.00004 -0.00005 -2.16898 D44 1.01916 -0.00000 -0.00001 -0.00003 -0.00004 1.01912 D45 0.09018 0.00000 0.00007 0.00005 0.00012 0.09030 D46 -3.04090 0.00000 0.00005 0.00003 0.00007 -3.04083 D47 -1.94212 -0.00000 0.00009 0.00005 0.00014 -1.94198 D48 1.20999 -0.00000 0.00006 0.00003 0.00010 1.21008 D49 2.22340 0.00000 0.00007 0.00006 0.00013 2.22353 D50 -0.90768 0.00000 0.00005 0.00004 0.00009 -0.90759 D51 -3.11577 -0.00000 -0.00000 -0.00000 -0.00001 -3.11578 D52 -0.03594 -0.00000 0.00003 -0.00000 0.00003 -0.03592 D53 -0.01865 -0.00000 -0.00001 -0.00001 -0.00002 -0.01867 D54 3.06118 -0.00000 0.00002 -0.00001 0.00002 3.06119 D55 0.06684 -0.00000 0.00001 -0.00001 0.00000 0.06684 D56 -3.12390 0.00000 0.00002 0.00001 0.00002 -3.12387 D57 -3.02936 -0.00000 0.00001 -0.00000 0.00001 -3.02935 D58 0.06309 0.00000 0.00002 0.00001 0.00003 0.06312 D59 -3.14053 -0.00000 -0.00000 -0.00000 -0.00001 -3.14054 D60 -0.05373 0.00000 -0.00001 0.00001 0.00000 -0.05373 D61 0.05999 -0.00000 -0.00003 -0.00001 -0.00004 0.05995 D62 -3.13639 0.00000 -0.00004 0.00001 -0.00003 -3.13642 D63 -3.11545 0.00000 0.00001 0.00000 0.00001 -3.11544 D64 0.08825 0.00000 0.00001 -0.00000 0.00001 0.08826 D65 0.08172 -0.00000 0.00001 -0.00001 0.00000 0.08172 D66 -2.99776 -0.00000 0.00002 -0.00002 0.00000 -2.99776 D67 -0.03690 0.00000 -0.00000 0.00001 0.00001 -0.03688 D68 3.03994 0.00000 -0.00001 0.00002 0.00001 3.03995 D69 3.05643 -0.00000 -0.00001 -0.00000 -0.00001 3.05643 D70 -0.03508 -0.00000 -0.00001 -0.00001 -0.00003 -0.03511 D71 0.06411 -0.00000 -0.00005 -0.00003 -0.00008 0.06403 D72 -3.12779 -0.00000 -0.00003 -0.00003 -0.00006 -3.12785 D73 -3.08782 -0.00000 -0.00003 -0.00001 -0.00004 -3.08786 D74 0.00347 -0.00000 -0.00000 -0.00001 -0.00001 0.00345 D75 0.00820 -0.00000 -0.00001 -0.00000 -0.00001 0.00818 D76 3.13653 0.00000 0.00001 0.00001 0.00002 3.13655 D77 -3.12241 0.00000 -0.00002 0.00001 -0.00002 -3.12243 D78 0.00592 0.00000 -0.00001 0.00001 0.00001 0.00593 D79 -3.02639 -0.00000 -0.00030 0.00002 -0.00028 -3.02667 D80 0.11405 -0.00000 -0.00029 0.00002 -0.00028 0.11377 D81 0.12921 -0.00000 -0.00032 0.00001 -0.00031 0.12890 D82 -3.01353 -0.00000 -0.00031 0.00001 -0.00031 -3.01384 D83 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D84 0.01069 -0.00000 -0.00003 -0.00000 -0.00003 0.01067 D85 0.00293 -0.00000 -0.00001 0.00000 -0.00001 0.00292 D86 -3.12976 -0.00000 -0.00003 0.00000 -0.00003 -3.12979 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13894 D88 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00060 D89 -0.00378 -0.00000 0.00001 -0.00000 0.00001 -0.00377 D90 3.13987 -0.00000 0.00001 -0.00000 0.00001 3.13987 D91 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D92 -3.13917 0.00000 -0.00001 0.00000 -0.00000 -3.13917 D93 3.13255 0.00000 0.00002 -0.00000 0.00002 3.13257 D94 -0.00629 0.00000 0.00002 -0.00000 0.00002 -0.00627 D95 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00147 D96 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D97 3.13737 -0.00000 0.00001 -0.00000 0.00001 3.13738 D98 -0.00327 0.00000 0.00001 -0.00000 0.00001 -0.00326 D99 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D102 -0.00057 -0.00000 0.00000 -0.00000 0.00000 -0.00057 D103 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 D104 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D105 -3.13931 0.00000 -0.00001 0.00000 -0.00000 -3.13932 D106 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.395473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7884 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6968 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3614 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3823 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.362 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3521 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4492 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3432 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3416 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1558 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5593 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0861 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0911 -DE/DX = 0.0 ! ! R21 R(14,15) 1.575 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4828 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3965 -DE/DX = 0.0 ! ! R25 R(16,17) 1.386 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3799 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0865 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3626 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3826 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0832 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0791 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4035 -DE/DX = 0.0 ! ! R38 R(26,27) 1.387 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0826 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4024 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0825 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4029 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3865 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0826 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8595 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.9137 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8435 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6473 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.326 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.1153 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.5536 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.8174 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.8556 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3947 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7484 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3273 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7662 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9066 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0182 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5687 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9335 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2939 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5846 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8128 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8249 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6531 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.4933 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8238 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3412 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1645 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.1049 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.6794 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1254 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.676 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.1075 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.0384 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5353 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.3526 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5613 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1976 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1389 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.8044 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8469 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8175 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.2759 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.4986 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7615 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7375 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.166 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.813 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9671 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8343 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.192 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9708 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.318 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.4046 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2731 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5167 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.583 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9003 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7944 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7227 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.481 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8403 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2606 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8989 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8287 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0107 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1605 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.906 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8561 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.238 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7299 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.2354 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0346 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9408 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9928 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3603 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9994 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0555 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3706 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1911 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -40.25 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 78.7678 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1734 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7664 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1874 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8296 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0375 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.292 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0858 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6861 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1499 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.8663 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.3221 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6941 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 101.1637 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.8277 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.3142 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -77.9239 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 160.0847 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.5983 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6971 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7791 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.757 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9621 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.9738 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.186 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4339 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.5772 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.263 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.9849 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3221 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4819 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2703 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1547 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4907 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8255 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5105 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.2703 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3937 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.1669 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.2308 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2752 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3271 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.3914 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0064 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.5207 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0593 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0688 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3926 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.8295 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.986 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5696 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.6148 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9393 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0785 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4372 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7019 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5023 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0565 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6823 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.7589 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.114 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.1757 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.1208 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0098 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6733 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2092 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.9188 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.1987 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4696 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7099 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9011 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3393 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.3994 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.5347 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.4032 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.6627 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8979 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6127 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1676 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3218 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8477 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0347 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2165 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9011 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0187 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.861 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.482 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3604 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0846 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.97 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7583 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1871 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0362 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9783 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9816 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0329 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.116 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9974 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8695 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106531 5.330162 7.713773 2 9 0 -0.401491 7.449798 1.449984 3 9 0 2.946583 10.185732 4.789723 4 8 0 2.696641 5.918780 5.020110 5 1 0 1.758394 5.728694 4.898278 6 7 0 5.287901 6.051473 1.646779 7 7 0 4.956980 8.117613 2.506128 8 7 0 4.779434 7.167401 3.465659 9 7 0 1.876005 7.714678 8.751085 10 7 0 -0.043487 9.160702 15.980914 11 6 0 5.257643 7.399210 1.440005 12 6 0 4.980763 5.943889 2.926464 13 6 0 4.413671 7.530138 4.820252 14 6 0 2.897372 7.322310 5.118811 15 6 0 1.994763 8.115891 4.100969 16 6 0 1.162519 7.424825 3.211084 17 6 0 0.400469 8.143704 2.303652 18 6 0 0.382609 9.538312 2.283400 19 6 0 1.234576 10.200312 3.143651 20 6 0 2.028491 9.508939 4.008736 21 6 0 2.551205 7.830983 6.467933 22 6 0 2.178334 7.112774 7.589032 23 6 0 1.678110 5.495608 9.347243 24 6 0 1.606420 6.842399 9.734104 25 6 0 1.253999 7.323667 11.083660 26 6 0 1.101410 6.438321 12.161485 27 6 0 0.767769 6.906905 13.423554 28 6 0 0.579899 8.281138 13.630521 29 6 0 0.732144 9.175261 12.560213 30 6 0 1.066803 8.697336 11.302473 31 6 0 0.235202 8.768184 14.930128 32 1 0 5.467555 7.858725 0.486290 33 1 0 4.893626 5.031849 3.494719 34 1 0 1.128683 6.345117 3.162256 35 1 0 -0.331632 10.050001 1.644251 36 1 0 2.581258 8.904774 6.606829 37 1 0 1.489055 4.620770 9.949959 38 1 0 1.249605 5.374172 12.028396 39 1 0 0.654427 6.216384 14.249464 40 1 0 0.587556 10.236307 12.719575 41 1 0 1.184673 9.384881 10.475736 42 1 0 4.687105 8.571133 4.966080 43 1 0 4.975423 6.906748 5.517638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072347 0.000000 3 F 5.729948 5.463405 0.000000 4 O 2.819667 4.968726 4.280470 0.000000 5 H 2.864794 4.417922 4.613975 0.965030 0.000000 6 N 6.888384 5.862016 5.696662 4.255773 4.809766 7 N 6.558545 5.502239 3.678807 4.032878 4.654059 8 N 5.344748 5.566388 3.771313 2.883297 3.639911 9 N 2.610569 7.652662 4.790056 4.221240 4.336138 10 N 9.361689 14.635685 11.629013 11.754045 11.740966 11 C 7.319196 5.659369 4.932171 4.644088 5.195673 12 C 5.617491 5.780693 5.059926 3.098580 3.783916 13 C 4.305259 5.878005 3.034049 2.363178 3.209639 14 C 3.365696 4.935488 2.882691 1.421242 1.971171 15 C 4.563456 3.635029 2.380039 2.482891 2.527900 16 C 5.054996 2.355467 3.646586 2.809675 2.465472 17 C 6.332146 1.361395 4.102819 4.195453 3.795828 18 C 7.083035 2.381446 3.643456 5.093656 4.821158 19 C 6.735330 3.620849 2.375023 4.897983 4.832025 20 C 5.585299 4.085595 1.382347 3.789266 3.892876 21 C 2.829127 5.834684 2.918485 2.402887 2.740801 22 C 1.788413 6.667608 4.227222 2.879866 3.054863 23 C 1.696803 8.397041 6.661627 4.465485 4.455790 24 C 2.572684 8.545600 6.117255 4.925788 4.964740 25 C 4.007119 9.775698 7.118279 6.389175 6.407598 26 C 4.692593 10.863612 8.472935 7.335798 7.327304 27 C 6.072890 12.042770 9.488992 8.678411 8.663132 28 C 6.785777 12.248255 9.348175 9.176084 9.173653 29 C 6.337326 11.300423 8.142807 8.444944 8.463881 30 C 5.029677 10.039112 6.940087 7.060087 7.092591 31 C 8.209606 13.559418 10.591923 10.601238 10.592291 32 H 8.362214 5.961680 5.503616 5.656578 6.144961 33 H 5.065304 6.169739 5.659551 2.817838 3.505032 34 H 4.764728 2.548260 4.550135 2.468173 1.946866 35 H 8.066016 2.608386 4.545230 6.134643 5.799189 36 H 3.772074 6.132438 2.253039 3.383364 3.699154 37 H 2.425910 9.155716 7.727950 5.238941 5.178757 38 H 4.399116 10.905831 8.856027 7.176809 7.157034 39 H 6.753461 12.902052 10.511726 9.457282 9.428747 40 H 7.171861 11.651031 8.273458 9.075849 9.102863 41 H 4.991894 9.366145 6.006366 6.638054 6.693647 42 H 4.971224 6.286027 2.380640 3.316601 4.081838 43 H 3.941976 6.764016 3.924001 2.533074 3.481478 6 7 8 9 10 6 N 0.000000 7 N 2.262062 0.000000 8 N 2.193664 1.362030 0.000000 9 N 8.054716 6.975260 6.055174 0.000000 10 N 15.606359 14.410502 13.559698 7.618783 0.000000 11 C 1.363843 1.320272 2.094205 8.061445 15.576998 12 C 1.320418 2.214119 1.352127 6.833844 14.353035 13 C 3.608554 2.448568 1.449235 4.682441 12.127875 14 C 4.402802 3.420615 2.509794 3.793489 11.402351 15 C 4.596698 3.364261 3.009592 4.668903 12.098726 16 C 4.620814 3.921078 3.634989 5.593272 12.943580 17 C 5.356856 4.561082 4.634518 6.628021 13.722203 18 C 6.051878 4.795088 5.133325 6.883809 13.709341 19 C 5.990237 4.312814 4.676350 6.167100 12.942548 20 C 5.306285 3.573467 3.653138 5.072721 12.155139 21 C 5.822344 4.643900 3.797235 2.383738 9.949742 22 C 6.790151 5.879328 4.875542 1.343152 8.919314 23 C 8.522718 8.026628 6.856101 2.306261 7.771898 24 C 8.920969 8.068213 7.033281 1.341593 6.864354 25 C 10.341449 9.376378 8.395656 2.445544 5.388994 26 C 11.324108 10.531447 9.469784 3.722890 4.828062 27 C 12.643409 11.756084 10.738761 4.869564 3.503973 28 C 13.067011 11.955656 11.054452 5.080321 2.585843 29 C 12.231763 10.956847 10.154948 4.236883 3.507564 30 C 10.865113 9.635624 8.805678 2.851316 4.830658 31 C 14.469197 13.306923 12.435698 6.479404 1.155806 32 H 2.155266 2.099394 3.134977 9.012592 16.496972 33 H 2.147084 3.240874 2.138801 6.628197 14.047333 34 H 4.436439 4.269438 3.754488 5.802517 13.176475 35 H 6.896912 5.696172 6.144095 7.799646 14.367107 36 H 6.330035 4.804105 4.209202 2.551773 9.737980 37 H 9.242345 8.925527 7.704418 3.340553 7.702732 38 H 11.159953 10.580391 9.433759 4.075673 5.624259 39 H 13.428475 12.650398 11.584928 5.828319 3.486260 40 H 12.736283 11.309077 10.612491 4.875205 3.491629 41 H 10.290704 8.907914 8.184174 2.498388 5.644963 42 H 4.210393 2.515925 2.056757 4.791874 12.002193 43 H 3.976517 3.245878 2.077731 4.551299 11.821587 11 12 13 14 15 11 C 0.000000 12 C 2.098615 0.000000 13 C 3.486474 2.534603 0.000000 14 C 4.371545 3.323695 1.559324 0.000000 15 C 4.270919 3.874694 2.590674 1.574953 0.000000 16 C 4.461773 4.105261 3.629118 2.580629 1.400749 17 C 4.989218 5.119196 4.776560 3.851536 2.402684 18 C 5.390086 5.871663 5.168930 4.390246 2.815294 19 C 5.189764 5.674348 4.477440 3.866399 2.416434 20 C 4.634302 4.753609 3.203638 2.601647 1.396505 21 C 5.726368 4.691042 2.504823 1.482805 2.448126 22 C 6.882930 5.564121 3.582885 2.581262 3.634079 23 C 8.886010 7.234284 5.667120 4.764774 5.872780 24 C 9.079292 7.650978 5.700840 4.816409 5.788333 25 C 10.441980 9.073720 7.018293 6.187091 7.066422 26 C 11.538965 10.028931 8.127536 7.321624 8.281561 27 C 12.806513 11.351899 9.364712 8.583503 9.480388 28 C 13.086931 11.807082 9.637565 8.873513 9.635430 29 C 12.136455 11.013703 8.727375 7.968445 8.618311 30 C 10.794283 9.646661 7.388035 6.593887 7.284288 31 C 14.459683 13.213059 11.009176 10.268380 10.990552 32 H 1.079254 3.139747 4.472345 5.324832 5.019196 33 H 3.155750 1.078111 2.868596 3.445129 4.275776 34 H 4.596256 3.880090 3.865795 2.812699 2.183327 35 H 6.189378 6.835625 6.241361 5.471685 3.897224 36 H 6.010476 5.298070 2.905033 2.195067 2.691774 37 H 9.712945 7.954379 6.582681 5.711537 6.832444 38 H 11.501268 9.853490 8.161914 7.365646 8.421186 39 H 13.662756 12.124428 10.235619 9.466926 10.411367 40 H 12.533456 11.559850 9.184868 8.461574 8.986477 41 H 10.108235 9.123718 6.771337 5.990341 6.550133 42 H 3.759272 3.338964 1.086141 2.187700 2.864327 43 H 4.116947 2.764291 1.091113 2.156398 3.514728 16 17 18 19 20 16 C 0.000000 17 C 1.385979 0.000000 18 C 2.436326 1.394870 0.000000 19 C 2.777241 2.372966 1.379899 0.000000 20 C 2.393676 2.724267 2.384654 1.362597 0.000000 21 C 3.563774 4.697307 5.012794 4.289299 3.022651 22 C 4.505074 5.670878 6.103900 5.494086 4.310752 23 C 6.452919 7.632624 8.241338 7.798430 6.687993 24 C 6.563997 7.639327 8.017397 7.405938 6.329962 25 C 7.873757 8.859430 9.116389 8.445070 7.445119 26 C 9.004811 10.028784 10.378015 9.771982 8.761022 27 C 10.233212 11.194499 11.453196 10.804668 9.848797 28 C 10.470788 11.329124 11.418256 10.681118 9.807378 29 C 9.521317 10.313640 10.289163 9.485505 8.655613 30 C 8.191399 9.040425 9.083999 8.297798 7.401496 31 C 11.832182 12.642989 12.671012 11.915149 11.092403 32 H 5.113326 5.390675 5.648654 5.519303 5.192108 33 H 4.441615 5.593812 6.490360 6.342311 5.340182 34 H 1.081341 2.121888 3.394924 3.856693 3.396461 35 H 3.402793 2.145869 1.086498 2.173430 3.384334 36 H 3.966630 4.883891 4.891571 3.935171 2.724088 37 H 7.306284 8.488939 9.175106 8.804650 7.712543 38 H 9.053052 10.147018 10.632812 10.110912 9.056374 39 H 11.115949 12.102952 12.421585 11.813015 10.844421 40 H 9.932090 10.625697 10.461498 9.597825 8.859124 41 H 7.524459 8.302918 8.232935 7.377458 6.522999 42 H 4.100822 5.064234 5.163419 4.230299 2.977283 43 H 4.486294 5.726252 6.203174 5.520626 4.211008 21 22 23 24 25 21 C 0.000000 22 C 1.382650 0.000000 23 C 3.808766 2.440646 0.000000 24 C 3.540874 2.236408 1.403084 0.000000 25 C 4.821312 3.620952 2.556719 1.475507 0.000000 26 C 6.038042 4.745733 3.023450 2.512070 1.403150 27 C 7.239836 6.006140 4.408718 3.784117 2.425946 28 C 7.442537 6.357646 5.226062 4.278526 2.803153 29 C 6.498611 5.572967 4.975729 3.767427 2.425066 30 C 5.130964 4.187598 3.801010 2.488325 1.403527 31 C 8.823319 7.772247 6.630259 5.708551 4.233189 32 H 6.654767 7.862847 9.922737 10.072901 11.416855 33 H 4.707663 5.335397 6.693777 7.281053 8.723035 34 H 3.893440 4.613829 6.267185 6.607928 7.982601 35 H 6.041747 7.089969 9.171567 8.915743 9.952365 36 H 1.083154 2.082868 4.466314 3.870859 4.929862 37 H 4.853672 3.501309 1.079050 2.235174 2.940439 38 H 6.216818 4.857285 2.717893 2.747141 2.166351 39 H 8.170490 6.891092 5.059566 4.656894 3.407033 40 H 6.980295 6.213654 5.919135 4.633545 3.406440 41 H 4.510487 3.805640 4.079635 2.681810 2.150112 42 H 2.713936 3.911601 6.140642 5.934070 7.125108 43 H 2.762988 3.486665 5.246853 5.397491 6.708459 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413714 1.402372 0.000000 29 C 2.790373 2.427358 1.402923 0.000000 30 C 2.417074 2.791783 2.414561 1.386478 0.000000 31 C 3.720747 2.453110 1.430037 2.455435 3.722427 32 H 12.545555 13.797346 14.029912 13.035989 11.707250 33 H 9.564095 10.914225 11.484799 10.801342 9.436174 34 H 8.999754 10.283002 10.659922 9.822860 8.473482 35 H 11.212050 12.240904 12.150326 11.002501 9.852237 36 H 6.255202 7.331301 7.329844 6.239806 4.938186 37 H 2.888704 4.220490 5.269858 5.303747 4.315782 38 H 1.082630 2.127887 3.386114 3.872838 3.406435 39 H 2.146789 1.082493 2.156816 3.408014 3.874265 40 H 3.873010 3.407782 2.156981 1.082645 2.146226 41 H 3.395718 3.873475 3.396567 2.143308 1.081714 42 H 8.317448 9.468881 9.593007 8.583563 7.298793 43 H 7.705071 8.955885 9.328905 8.529329 7.207485 31 32 33 34 35 31 C 0.000000 32 H 15.389252 0.000000 33 H 12.900763 4.167886 0.000000 34 H 12.047920 5.317670 4.001249 0.000000 35 H 13.359599 6.306595 7.477259 4.261810 0.000000 36 H 8.648696 6.847329 5.480130 4.530663 5.867167 37 H 6.601157 10.764471 7.309597 7.012571 10.088421 38 H 4.579124 12.537317 9.285457 8.919967 11.497572 39 H 2.674086 14.672711 11.620605 11.098093 13.212127 40 H 2.676954 13.383592 11.433573 10.333273 11.114963 41 H 4.596022 10.975485 9.024402 7.920246 8.985360 42 H 10.915151 4.602733 3.838501 4.568511 6.197525 43 H 10.701851 5.144212 2.759372 4.545400 7.283406 36 37 38 39 40 36 H 0.000000 37 H 5.542754 0.000000 38 H 6.605440 2.223702 0.000000 39 H 8.327664 4.661366 2.448816 0.000000 40 H 6.566087 6.325956 4.955441 4.301722 0.000000 41 H 4.141183 4.802691 4.301250 4.955961 2.473112 42 H 2.690346 7.118422 8.480169 10.391753 8.927249 43 H 3.303100 6.084893 7.656401 9.766903 9.066821 41 42 43 41 H 0.000000 42 H 6.579174 0.000000 43 H 6.715182 1.776942 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): 0.3073793 0.0579700 0.0548158 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93775 -24.69754 -24.69078 -19.17714 -14.41558 Alpha occ. eigenvalues -- -14.36348 -14.34980 -14.33423 -14.31786 -10.30262 Alpha occ. eigenvalues -- -10.28817 -10.27227 -10.26906 -10.26507 -10.26363 Alpha occ. eigenvalues -- -10.25037 -10.24981 -10.24952 -10.24465 -10.23375 Alpha occ. eigenvalues -- -10.23250 -10.22785 -10.22673 -10.22146 -10.21986 Alpha occ. eigenvalues -- -10.21876 -10.21276 -10.20191 -10.19318 -10.17583 Alpha occ. eigenvalues -- -8.02306 -5.98545 -5.98178 -5.97988 -1.23426 Alpha occ. eigenvalues -- -1.22383 -1.09726 -1.08647 -1.01836 -0.93618 Alpha occ. eigenvalues -- -0.92327 -0.90638 -0.88747 -0.86424 -0.85573 Alpha occ. eigenvalues -- -0.85273 -0.82470 -0.79326 -0.79157 -0.76590 Alpha occ. eigenvalues -- -0.75724 -0.73707 -0.68985 -0.68065 -0.65321 Alpha occ. eigenvalues -- -0.64738 -0.63420 -0.62702 -0.62132 -0.60985 Alpha occ. eigenvalues -- -0.59809 -0.58816 -0.56981 -0.56301 -0.54945 Alpha occ. eigenvalues -- -0.54277 -0.53341 -0.52228 -0.51650 -0.50958 Alpha occ. eigenvalues -- -0.49939 -0.48615 -0.48145 -0.47877 -0.47378 Alpha occ. eigenvalues -- -0.47051 -0.46406 -0.46065 -0.45252 -0.45052 Alpha occ. eigenvalues -- -0.44414 -0.44150 -0.43772 -0.43197 -0.42854 Alpha occ. eigenvalues -- -0.42516 -0.40761 -0.40405 -0.39666 -0.39285 Alpha occ. eigenvalues -- -0.38747 -0.38320 -0.38017 -0.36712 -0.35876 Alpha occ. eigenvalues -- -0.34635 -0.34218 -0.34167 -0.33359 -0.32726 Alpha occ. eigenvalues -- -0.30693 -0.29852 -0.29535 -0.28465 -0.27711 Alpha occ. eigenvalues -- -0.27306 -0.25389 -0.20651 Alpha virt. eigenvalues -- -0.17552 -0.09705 -0.05346 -0.04077 -0.02878 Alpha virt. eigenvalues -- -0.02582 -0.02074 -0.01969 -0.01260 -0.00937 Alpha virt. eigenvalues -- -0.00204 -0.00024 0.00748 0.00815 0.01011 Alpha virt. eigenvalues -- 0.01164 0.01790 0.01930 0.02272 0.02780 Alpha virt. eigenvalues -- 0.02810 0.03081 0.03371 0.03738 0.04105 Alpha virt. eigenvalues -- 0.04350 0.04804 0.04979 0.05571 0.05897 Alpha virt. eigenvalues -- 0.06058 0.06342 0.06611 0.06701 0.07069 Alpha virt. eigenvalues -- 0.07316 0.07541 0.07993 0.08108 0.08196 Alpha virt. eigenvalues -- 0.08719 0.08912 0.09296 0.09384 0.09759 Alpha virt. eigenvalues -- 0.09955 0.10177 0.10413 0.10530 0.10841 Alpha virt. eigenvalues -- 0.11111 0.11709 0.11831 0.11888 0.12087 Alpha virt. eigenvalues -- 0.12224 0.12331 0.12490 0.12779 0.12937 Alpha virt. eigenvalues -- 0.12981 0.13199 0.13286 0.13523 0.13759 Alpha virt. eigenvalues -- 0.13889 0.13968 0.14357 0.14605 0.14826 Alpha virt. eigenvalues -- 0.14948 0.15100 0.15375 0.15666 0.15843 Alpha virt. eigenvalues -- 0.16128 0.16321 0.16657 0.17041 0.17370 Alpha virt. eigenvalues -- 0.17452 0.17884 0.18075 0.18261 0.18345 Alpha virt. eigenvalues -- 0.18629 0.18805 0.18896 0.19351 0.19434 Alpha virt. eigenvalues -- 0.19875 0.20063 0.20234 0.20342 0.20710 Alpha virt. eigenvalues -- 0.20945 0.21352 0.21787 0.21911 0.22296 Alpha virt. eigenvalues -- 0.22515 0.22604 0.22807 0.23066 0.23291 Alpha virt. eigenvalues -- 0.23316 0.23921 0.24017 0.24164 0.24411 Alpha virt. eigenvalues -- 0.24827 0.24970 0.25022 0.25374 0.25527 Alpha virt. eigenvalues -- 0.25842 0.26091 0.26342 0.26412 0.26542 Alpha virt. eigenvalues -- 0.26914 0.27017 0.27219 0.27647 0.28028 Alpha virt. eigenvalues -- 0.28315 0.28462 0.28744 0.28789 0.29031 Alpha virt. eigenvalues -- 0.29600 0.29732 0.29925 0.30130 0.30351 Alpha virt. eigenvalues -- 0.30550 0.30770 0.30968 0.31137 0.31753 Alpha virt. eigenvalues -- 0.32070 0.32402 0.32592 0.32864 0.33417 Alpha virt. eigenvalues -- 0.33765 0.34077 0.34503 0.34768 0.34988 Alpha virt. eigenvalues -- 0.35215 0.35456 0.36099 0.36410 0.36538 Alpha virt. eigenvalues -- 0.36728 0.37265 0.37771 0.37911 0.38380 Alpha virt. eigenvalues -- 0.38752 0.39286 0.39532 0.40255 0.40945 Alpha virt. eigenvalues -- 0.41186 0.41343 0.41832 0.42282 0.42879 Alpha virt. eigenvalues -- 0.43302 0.43371 0.44006 0.44141 0.45228 Alpha virt. eigenvalues -- 0.45548 0.45589 0.46538 0.47176 0.47760 Alpha virt. eigenvalues -- 0.48319 0.49060 0.49456 0.50093 0.50326 Alpha virt. eigenvalues -- 0.51720 0.51879 0.52466 0.52863 0.53688 Alpha virt. eigenvalues -- 0.53951 0.54615 0.55582 0.55950 0.56578 Alpha virt. eigenvalues -- 0.56749 0.57207 0.58541 0.58848 0.59051 Alpha virt. eigenvalues -- 0.59520 0.59893 0.59986 0.60423 0.60834 Alpha virt. eigenvalues -- 0.61312 0.61747 0.61989 0.62296 0.62594 Alpha virt. eigenvalues -- 0.62793 0.63384 0.63627 0.63930 0.64279 Alpha virt. eigenvalues -- 0.64781 0.65639 0.65896 0.66426 0.67004 Alpha virt. eigenvalues -- 0.67201 0.67707 0.68184 0.68349 0.69014 Alpha virt. eigenvalues -- 0.69235 0.69884 0.70396 0.70629 0.70997 Alpha virt. eigenvalues -- 0.71344 0.71569 0.72039 0.72905 0.73623 Alpha virt. eigenvalues -- 0.73926 0.74427 0.75028 0.75105 0.76034 Alpha virt. eigenvalues -- 0.76554 0.76941 0.77347 0.77507 0.78559 Alpha virt. eigenvalues -- 0.78872 0.79360 0.79919 0.80315 0.80911 Alpha virt. eigenvalues -- 0.81270 0.82428 0.82537 0.83306 0.83985 Alpha virt. eigenvalues -- 0.84312 0.85504 0.86401 0.86650 0.87348 Alpha virt. eigenvalues -- 0.87848 0.88210 0.88381 0.88718 0.89381 Alpha virt. eigenvalues -- 0.89618 0.90014 0.90340 0.90687 0.91157 Alpha virt. eigenvalues -- 0.91680 0.92639 0.92815 0.93313 0.94133 Alpha virt. eigenvalues -- 0.94621 0.94988 0.95229 0.95663 0.96110 Alpha virt. eigenvalues -- 0.96516 0.97262 0.97532 0.98022 0.98344 Alpha virt. eigenvalues -- 0.99351 0.99916 1.00304 1.00328 1.01520 Alpha virt. eigenvalues -- 1.01871 1.02582 1.02939 1.03817 1.03986 Alpha virt. eigenvalues -- 1.04448 1.04771 1.05909 1.06204 1.06464 Alpha virt. 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Alpha virt. eigenvalues -- 2.33522 2.34446 2.36900 2.38629 2.39009 Alpha virt. eigenvalues -- 2.41481 2.41605 2.42003 2.42759 2.43911 Alpha virt. eigenvalues -- 2.45051 2.46051 2.47915 2.50027 2.51750 Alpha virt. eigenvalues -- 2.55862 2.57786 2.58894 2.59004 2.59188 Alpha virt. eigenvalues -- 2.60175 2.60559 2.61565 2.62525 2.62911 Alpha virt. eigenvalues -- 2.64383 2.65903 2.65982 2.66448 2.66848 Alpha virt. eigenvalues -- 2.67961 2.68686 2.69104 2.70460 2.70703 Alpha virt. eigenvalues -- 2.71131 2.72265 2.73180 2.73194 2.75627 Alpha virt. eigenvalues -- 2.76190 2.76343 2.77496 2.77784 2.78245 Alpha virt. eigenvalues -- 2.78886 2.79362 2.80399 2.82228 2.82712 Alpha virt. eigenvalues -- 2.83711 2.84663 2.85168 2.86398 2.87068 Alpha virt. eigenvalues -- 2.88082 2.88237 2.89778 2.90743 2.91653 Alpha virt. eigenvalues -- 2.92161 2.92855 2.94966 2.96350 2.96549 Alpha virt. eigenvalues -- 2.96893 2.98546 2.99393 3.01247 3.01897 Alpha virt. eigenvalues -- 3.04128 3.05838 3.06107 3.06989 3.07516 Alpha virt. eigenvalues -- 3.09304 3.10169 3.10823 3.11384 3.12382 Alpha virt. eigenvalues -- 3.13462 3.14309 3.17874 3.18828 3.19044 Alpha virt. eigenvalues -- 3.19305 3.20309 3.23637 3.25334 3.26130 Alpha virt. eigenvalues -- 3.30371 3.33012 3.35079 3.37733 3.41396 Alpha virt. eigenvalues -- 3.42553 3.45086 3.46339 3.50121 3.51652 Alpha virt. eigenvalues -- 3.54158 3.56103 3.57207 3.60034 3.63209 Alpha virt. eigenvalues -- 3.66007 3.66487 3.67153 3.71258 3.74387 Alpha virt. eigenvalues -- 3.78272 3.80310 3.80955 3.82573 3.84202 Alpha virt. eigenvalues -- 3.85436 3.86430 3.89033 3.89413 3.91454 Alpha virt. eigenvalues -- 3.93769 3.95128 3.95624 3.96896 3.97273 Alpha virt. eigenvalues -- 3.98349 3.99979 4.00683 4.04108 4.04887 Alpha virt. eigenvalues -- 4.07901 4.10482 4.12249 4.13053 4.13812 Alpha virt. eigenvalues -- 4.16814 4.18687 4.23630 4.27494 4.42259 Alpha virt. eigenvalues -- 4.47290 4.54867 4.60447 4.64349 4.80452 Alpha virt. eigenvalues -- 4.80993 4.83260 4.85637 4.87488 5.07119 Alpha virt. eigenvalues -- 5.11546 5.19308 5.43145 5.44376 5.68776 Alpha virt. eigenvalues -- 6.34169 6.40913 6.44882 6.52082 6.69561 Alpha virt. eigenvalues -- 6.79271 8.00683 17.25192 17.48222 17.51474 Alpha virt. eigenvalues -- 23.50136 23.56944 23.69204 23.75315 23.79480 Alpha virt. eigenvalues -- 23.86095 23.86874 23.90493 23.91984 23.93735 Alpha virt. eigenvalues -- 23.94612 23.96199 23.97590 23.99962 24.04319 Alpha virt. eigenvalues -- 24.05343 24.07844 24.08818 24.14583 24.17436 Alpha virt. eigenvalues -- 24.44438 35.47320 35.53359 35.62142 35.68188 Alpha virt. eigenvalues -- 35.87783 49.95095 66.79828 66.83909 189.18519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.868005 -0.000223 -0.000348 0.081746 -0.085193 -0.001929 2 F -0.000223 9.165208 0.000449 -0.000036 0.001771 0.000186 3 F -0.000348 0.000449 9.094552 -0.002643 -0.002812 -0.000118 4 O 0.081746 -0.000036 -0.002643 7.920533 0.199785 0.003675 5 H -0.085193 0.001771 -0.002812 0.199785 0.582505 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0.051585 -0.000000 0.000004 0.000046 0.000415 -0.000000 39 H -0.001831 -0.000000 -0.000000 0.000001 0.000000 -0.000000 40 H -0.000968 0.000000 0.000001 -0.000001 0.000009 -0.000000 41 H 0.009460 -0.000000 0.000046 0.000081 -0.000100 0.000002 42 H -0.010990 0.000086 -0.025214 0.002442 -0.004848 0.008468 43 H -0.040404 0.000010 0.008736 0.002687 0.003676 0.000152 7 8 9 10 11 12 1 S 0.008398 0.048047 0.168942 0.000026 0.000190 0.012679 2 F 0.000268 -0.000263 -0.000005 0.000000 -0.001241 -0.001208 3 F -0.008185 0.001275 -0.003533 0.000000 -0.001293 0.000708 4 O 0.015185 0.069671 0.002514 -0.000000 -0.003511 -0.007678 5 H -0.011407 -0.041742 -0.003052 -0.000000 -0.000113 0.006504 6 N -0.034747 0.009456 -0.000095 -0.000000 0.272336 0.361981 7 N 6.993199 0.087472 0.001500 0.000000 0.181710 0.027174 8 N 0.087472 8.154655 0.003012 0.000000 -0.223806 0.255541 9 N 0.001500 0.003012 7.096814 0.000005 0.000175 0.003249 10 N 0.000000 0.000000 0.000005 6.948177 -0.000000 -0.000000 11 C 0.181710 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-0.475920 0.798240 -0.873215 -0.897642 27 C -2.560275 -0.475920 11.687539 -1.081117 -2.083207 -0.498922 28 C 0.548268 0.798240 -1.081117 16.009490 0.163414 -0.043731 29 C -1.891222 -0.873215 -2.083207 0.163414 11.885958 -1.089621 30 C 0.554350 -0.897642 -0.498922 -0.043731 -1.089621 9.560768 31 C -2.058979 -1.684124 1.409565 -12.340096 -0.464123 -0.291500 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000001 33 H 0.000142 -0.000027 -0.000002 -0.000002 -0.000009 0.000004 34 H -0.001369 -0.000512 -0.000079 0.000032 0.000079 0.000687 35 H 0.000051 0.000008 0.000002 0.000001 -0.000012 -0.000028 36 H 0.065253 0.011432 0.005907 -0.000899 -0.040091 -0.029514 37 H -0.087119 -0.009357 0.041910 0.000936 -0.000618 -0.071761 38 H -0.040216 0.518681 0.014168 -0.007741 -0.049756 0.007972 39 H 0.068427 -0.038117 0.254571 0.007525 0.083199 0.012639 40 H 0.050530 0.030506 0.062339 -0.024726 0.284208 -0.033601 41 H -0.097496 -0.023552 -0.041698 -0.043032 0.075311 0.430718 42 H -0.000470 0.000434 -0.000249 -0.000055 -0.000351 -0.001469 43 H -0.002668 0.000291 0.000483 -0.000244 0.000107 -0.004126 31 32 33 34 35 36 1 S -0.019235 0.000154 0.001861 0.015789 0.000040 0.021321 2 F -0.000000 -0.000131 -0.000081 -0.024263 -0.006886 -0.000328 3 F -0.000000 -0.000090 -0.000043 0.001672 0.004159 0.014106 4 O 0.000002 -0.000200 -0.003775 0.011146 -0.000248 0.024301 5 H 0.000006 0.000266 -0.000967 -0.045344 -0.000485 0.011122 6 N -0.000000 -0.074968 -0.056960 0.002495 -0.000178 -0.000888 7 N 0.000000 -0.082961 0.011491 0.003039 0.002047 -0.000498 8 N -0.000000 0.014071 -0.101580 0.018400 -0.000585 -0.006450 9 N -0.003504 -0.000003 -0.000304 0.000819 0.000059 -0.067851 10 N -0.864063 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.444895 0.027438 0.010165 0.000126 0.001162 12 C 0.000000 0.021017 0.429756 -0.015199 0.000309 -0.003285 13 C 0.000056 0.010532 -0.003968 -0.082689 -0.002205 -0.030040 14 C -0.000377 -0.004990 0.014876 -0.108156 -0.010497 -0.232056 15 C -0.000229 0.001823 0.019513 -0.214292 -0.009343 -0.065246 16 C 0.000036 0.000285 -0.012327 0.443685 -0.098246 -0.036034 17 C 0.000001 -0.006682 -0.012745 0.052168 -0.251141 -0.025942 18 C 0.000001 -0.004361 0.001311 -0.076570 0.547632 0.012689 19 C 0.000003 0.006043 -0.005065 0.070230 -0.082772 0.120117 20 C 0.000019 -0.004612 0.010300 0.072296 0.130038 0.172476 21 C -0.002774 0.001076 0.010491 0.055148 -0.003460 0.255488 22 C 0.037787 0.000752 0.003286 0.034095 -0.004279 0.080801 23 C -0.017613 0.000030 -0.002386 0.004122 0.000009 -0.033367 24 C 0.351428 0.000043 0.001244 -0.011042 -0.000319 -0.049995 25 C -2.058979 0.000001 0.000142 -0.001369 0.000051 0.065253 26 C -1.684124 0.000001 -0.000027 -0.000512 0.000008 0.011432 27 C 1.409565 -0.000000 -0.000002 -0.000079 0.000002 0.005907 28 C -12.340096 0.000000 -0.000002 0.000032 0.000001 -0.000899 29 C -0.464123 0.000000 -0.000009 0.000079 -0.000012 -0.040091 30 C -0.291500 0.000001 0.000004 0.000687 -0.000028 -0.029514 31 C 23.859703 0.000000 0.000000 0.000001 -0.000000 -0.000959 32 H 0.000000 0.485503 0.000505 -0.000439 -0.000228 0.000233 33 H 0.000000 0.000505 0.488469 -0.002627 0.000016 -0.000424 34 H 0.000001 -0.000439 -0.002627 0.606060 -0.001394 -0.008345 35 H -0.000000 -0.000228 0.000016 -0.001394 0.561061 0.000115 36 H -0.000959 0.000233 -0.000424 -0.008345 0.000115 0.578711 37 H 0.003991 -0.000000 -0.000211 0.000667 -0.000003 0.000215 38 H 0.034318 0.000000 0.000017 -0.000067 0.000000 -0.000105 39 H -0.124858 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 40 H -0.089564 -0.000000 0.000000 -0.000003 0.000000 0.001034 41 H 0.038674 0.000000 0.000003 0.000096 -0.000019 -0.012334 42 H 0.000015 -0.000683 0.002103 0.007359 -0.001015 -0.031336 43 H -0.000007 0.000415 -0.008905 -0.004327 0.000249 -0.001834 37 38 39 40 41 42 1 S -0.245820 0.051585 -0.001831 -0.000968 0.009460 -0.010990 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000086 3 F -0.000005 0.000004 -0.000000 0.000001 0.000046 -0.025214 4 O -0.000519 0.000046 0.000001 -0.000001 0.000081 0.002442 5 H -0.002592 0.000415 0.000000 0.000009 -0.000100 -0.004848 6 N 0.000001 -0.000000 -0.000000 -0.000000 0.000002 0.008468 7 N 0.000038 -0.000004 0.000000 0.000000 -0.000013 0.005688 8 N 0.000214 -0.000033 0.000000 -0.000003 0.000162 -0.042656 9 N -0.008633 0.004002 -0.000088 -0.000646 0.009427 -0.007144 10 N 0.000008 -0.000424 0.001256 0.001234 -0.000653 -0.000000 11 C 0.000029 0.000000 -0.000000 -0.000000 0.000003 0.004388 12 C -0.000025 -0.000010 0.000000 -0.000000 0.000011 -0.015367 13 C -0.006986 0.001546 -0.000041 0.000056 0.000158 0.282610 14 C 0.008288 -0.004532 0.000399 0.000836 -0.008361 -0.051582 15 C -0.008909 0.000760 -0.000013 0.000382 -0.008194 -0.154676 16 C 0.005021 -0.000701 0.000011 0.000043 -0.001276 -0.007383 17 C 0.001172 -0.000141 0.000002 0.000025 -0.001024 0.014709 18 C -0.000182 0.000022 -0.000001 -0.000018 0.000168 -0.005990 19 C 0.000641 -0.000188 0.000007 -0.000182 0.003168 0.005566 20 C 0.000292 -0.000042 -0.000006 -0.000350 0.004854 0.011850 21 C 0.006767 0.003183 -0.000015 0.002431 -0.007386 0.182843 22 C 0.173317 -0.083658 0.007582 0.003496 -0.014428 0.121334 23 C 0.639311 -0.065532 0.016465 0.005402 0.004720 0.001901 24 C -0.255071 -0.001149 0.003951 0.001940 0.023143 0.017874 25 C -0.087119 -0.040216 0.068427 0.050530 -0.097496 -0.000470 26 C -0.009357 0.518681 -0.038117 0.030506 -0.023552 0.000434 27 C 0.041910 0.014168 0.254571 0.062339 -0.041698 -0.000249 28 C 0.000936 -0.007741 0.007525 -0.024726 -0.043032 -0.000055 29 C -0.000618 -0.049756 0.083199 0.284208 0.075311 -0.000351 30 C -0.071761 0.007972 0.012639 -0.033601 0.430718 -0.001469 31 C 0.003991 0.034318 -0.124858 -0.089564 0.038674 0.000015 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000683 33 H -0.000211 0.000017 -0.000000 0.000000 0.000003 0.002103 34 H 0.000667 -0.000067 -0.000000 -0.000003 0.000096 0.007359 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000019 -0.001015 36 H 0.000215 -0.000105 0.000007 0.001034 -0.012334 -0.031336 37 H 0.465264 -0.035215 0.005590 -0.000511 0.002540 0.000106 38 H -0.035215 0.613622 -0.038874 0.004197 -0.008068 -0.000033 39 H 0.005590 -0.038874 0.507665 -0.004393 0.003858 0.000000 40 H -0.000511 0.004197 -0.004393 0.500964 -0.027726 -0.000022 41 H 0.002540 -0.008068 0.003858 -0.027726 0.501940 0.000625 42 H 0.000106 -0.000033 0.000000 -0.000022 0.000625 0.474204 43 H -0.000091 0.000206 -0.000006 0.000046 -0.000806 -0.030801 43 1 S -0.040404 2 F 0.000010 3 F 0.008736 4 O 0.002687 5 H 0.003676 6 N 0.000152 7 N -0.012050 8 N -0.013447 9 N 0.004621 10 N 0.000000 11 C -0.007982 12 C 0.000510 13 C 0.521026 14 C 0.118130 15 C -0.007711 16 C 0.041372 17 C 0.028868 18 C -0.005430 19 C -0.022713 20 C -0.112775 21 C -0.136781 22 C -0.094299 23 C 0.045837 24 C -0.056026 25 C -0.002668 26 C 0.000291 27 C 0.000483 28 C -0.000244 29 C 0.000107 30 C -0.004126 31 C -0.000007 32 H 0.000415 33 H -0.008905 34 H -0.004327 35 H 0.000249 36 H -0.001834 37 H -0.000091 38 H 0.000206 39 H -0.000006 40 H 0.000046 41 H -0.000806 42 H -0.030801 43 H 0.531067 Mulliken charges: 1 1 S -0.466288 2 F -0.174028 3 F -0.107787 4 O -0.161965 5 H 0.237581 6 N -0.189118 7 N -0.099312 8 N 0.104656 9 N 0.271234 10 N -0.195697 11 C -0.114551 12 C 0.022081 13 C -0.641676 14 C 0.747292 15 C 1.419646 16 C -0.082136 17 C -0.576087 18 C -0.049460 19 C -0.072607 20 C -1.215700 21 C -0.470094 22 C 0.168657 23 C 0.728017 24 C -0.927501 25 C 0.870168 26 C -0.580204 27 C -0.739280 28 C 2.116106 29 C -0.512168 30 C -0.250517 31 C -1.773603 32 H 0.192702 33 H 0.189585 34 H 0.186467 35 H 0.227421 36 H 0.301326 37 H 0.377309 38 H 0.081743 39 H 0.235087 40 H 0.233034 41 H 0.186998 42 H 0.247726 43 H 0.254945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.466288 2 F -0.174028 3 F -0.107787 4 O 0.075616 6 N -0.189118 7 N -0.099312 8 N 0.104656 9 N 0.271234 10 N -0.195697 11 C 0.078151 12 C 0.211666 13 C -0.139006 14 C 0.747292 15 C 1.419646 16 C 0.104331 17 C -0.576087 18 C 0.177961 19 C -0.072607 20 C -1.215700 21 C -0.168768 22 C 0.168657 23 C 1.105326 24 C -0.927501 25 C 0.870168 26 C -0.498461 27 C -0.504194 28 C 2.116106 29 C -0.279134 30 C -0.063519 31 C -1.773603 Electronic spatial extent (au): = 102049.5003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1158 Y= -8.7037 Z= 5.9944 Tot= 10.5689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.8727 YY= -314.0981 ZZ= -187.1939 XY= -9.8627 XZ= 34.2969 YZ= -34.9463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.5156 YY= -83.7098 ZZ= 43.1943 XY= -9.8627 XZ= 34.2969 YZ= -34.9463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.7957 YYY= -5734.8341 ZZZ= -5215.6848 XYY= -562.6651 XXY= -1446.5809 XXZ= -1197.0990 XZZ= 17.6292 YZZ= -2301.7066 YYZ= -2045.5595 XYZ= 166.7696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8204.8915 YYYY= -83087.0756 ZZZZ= -111504.2697 XXXY= -8586.5721 XXXZ= -5590.4676 YYYX= -10821.1389 YYYZ= -38544.7405 ZZZX= -1484.8828 ZZZY= -51592.8545 XXYY= -12861.0091 XXZZ= -12902.5857 YYZZ= -35715.8855 XXYZ= -9365.9453 YYXZ= -1261.8161 ZZXY= -326.0889 N-N= 2.788120366107D+03 E-N=-9.688939764972D+03 KE= 1.749274998752D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=toluene)\\gaussian input\\0,1\S,2.1065309166,5.330162459 1,7.7137734647\F,-0.4014908326,7.4497981166,1.4499837806\F,2.946583495 7,10.1857315114,4.7897232144\O,2.6966405136,5.9187801899,5.0201099207\ H,1.7583941509,5.7286940693,4.898277673\N,5.2879014502,6.0514729256,1. 6467788875\N,4.9569804131,8.117612775,2.5061280468\N,4.7794337584,7.16 74014459,3.4656594482\N,1.8760049204,7.7146778472,8.7510852777\N,-0.04 34867727,9.1607020081,15.9809136995\C,5.2576428314,7.3992103245,1.4400 049777\C,4.9807632884,5.9438891512,2.9264644244\C,4.413670863,7.530137 7695,4.8202522694\C,2.8973718969,7.3223096359,5.1188113589\C,1.9947629 59,8.1158907476,4.1009689997\C,1.1625191655,7.4248250928,3.2110839105\ C,0.4004692912,8.143703533,2.3036524628\C,0.3826090927,9.5383122943,2. 2834001951\C,1.2345759091,10.2003116555,3.14365118\C,2.0284911311,9.50 8938703,4.0087357391\C,2.5512054879,7.8309831522,6.4679333756\C,2.1783 33989,7.1127738844,7.5890324182\C,1.678110322,5.4956079651,9.347243077 3\C,1.606419963,6.8423985696,9.734103714\C,1.2539994642,7.3236671105,1 1.0836600759\C,1.1014098254,6.4383211044,12.1614854616\C,0.7677693851, 6.9069050824,13.4235544772\C,0.5798987944,8.2811384595,13.6305212467\C ,0.7321437695,9.1752613476,12.5602134597\C,1.0668027952,8.6973356245,1 1.3024728347\C,0.2352018941,8.7681835849,14.930128092\H,5.4675553816,7 .8587253308,0.4862902574\H,4.8936258948,5.0318488389,3.4947192192\H,1. 1286834109,6.345117073,3.1622555202\H,-0.3316318471,10.0500014474,1.64 42513439\H,2.5812583709,8.904774134,6.6068287239\H,1.4890553288,4.6207 701345,9.9499590082\H,1.2496053312,5.3741720347,12.0283959611\H,0.6544 265167,6.2163842186,14.249463606\H,0.5875556876,10.2363068127,12.71957 47387\H,1.1846730337,9.3848811826,10.4757364225\H,4.6871047521,8.57113 29369,4.9660803356\H,4.9754230069,6.9067477155,5.5176376998\\Version=E S64L-G16RevA.03\HF=-1755.1155077\RMSD=5.450e-09\RMSF=2.826e-06\Dipole= 0.0455419,-3.4242978,2.3583895\Quadrupole=30.1223214,-62.2362156,32.11 38942,-7.3326876,25.4988796,-25.9817543\PG=C01 [X(C21H13F2N5O1S1)]\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 22 hours 3 minutes 20.0 seconds. Elapsed time: 0 days 5 hours 31 minutes 11.0 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 26 00:00:54 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-44928.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1065309166,5.3301624591,7.7137734647 F,0,-0.4014908326,7.4497981166,1.4499837806 F,0,2.9465834957,10.1857315114,4.7897232144 O,0,2.6966405136,5.9187801899,5.0201099207 H,0,1.7583941509,5.7286940693,4.898277673 N,0,5.2879014502,6.0514729256,1.6467788875 N,0,4.9569804131,8.117612775,2.5061280468 N,0,4.7794337584,7.1674014459,3.4656594482 N,0,1.8760049204,7.7146778472,8.7510852777 N,0,-0.0434867727,9.1607020081,15.9809136995 C,0,5.2576428314,7.3992103245,1.4400049777 C,0,4.9807632884,5.9438891512,2.9264644244 C,0,4.413670863,7.5301377695,4.8202522694 C,0,2.8973718969,7.3223096359,5.1188113589 C,0,1.994762959,8.1158907476,4.1009689997 C,0,1.1625191655,7.4248250928,3.2110839105 C,0,0.4004692912,8.143703533,2.3036524628 C,0,0.3826090927,9.5383122943,2.2834001951 C,0,1.2345759091,10.2003116555,3.14365118 C,0,2.0284911311,9.508938703,4.0087357391 C,0,2.5512054879,7.8309831522,6.4679333756 C,0,2.178333989,7.1127738844,7.5890324182 C,0,1.678110322,5.4956079651,9.3472430773 C,0,1.606419963,6.8423985696,9.734103714 C,0,1.2539994642,7.3236671105,11.0836600759 C,0,1.1014098254,6.4383211044,12.1614854616 C,0,0.7677693851,6.9069050824,13.4235544772 C,0,0.5798987944,8.2811384595,13.6305212467 C,0,0.7321437695,9.1752613476,12.5602134597 C,0,1.0668027952,8.6973356245,11.3024728347 C,0,0.2352018941,8.7681835849,14.930128092 H,0,5.4675553816,7.8587253308,0.4862902574 H,0,4.8936258948,5.0318488389,3.4947192192 H,0,1.1286834109,6.345117073,3.1622555202 H,0,-0.3316318471,10.0500014474,1.6442513439 H,0,2.5812583709,8.904774134,6.6068287239 H,0,1.4890553288,4.6207701345,9.9499590082 H,0,1.2496053312,5.3741720347,12.0283959611 H,0,0.6544265167,6.2163842186,14.249463606 H,0,0.5875556876,10.2363068127,12.7195747387 H,0,1.1846730337,9.3848811826,10.4757364225 H,0,4.6871047521,8.5711329369,4.9660803356 H,0,4.9754230069,6.9067477155,5.5176376998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7884 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6968 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3614 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3823 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.965 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4212 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3638 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3204 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.362 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3521 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4492 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3432 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3416 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1558 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5593 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0911 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.575 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4828 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4007 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3965 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.386 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0813 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3949 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3799 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0865 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3626 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3826 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0832 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4031 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0791 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4755 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4031 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4035 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.387 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0826 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4024 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0825 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4029 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.43 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3865 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0826 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8595 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.9137 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8435 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.6473 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.326 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.1153 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.5536 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.8174 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.8556 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.3947 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7484 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3273 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7662 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9066 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 113.0182 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5687 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.9335 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.2939 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.5846 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8128 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8249 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.6531 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.4933 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8238 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.3412 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1645 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.1049 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.6794 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1254 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.676 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.1075 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.0384 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5353 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.3526 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.5613 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.1976 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1389 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.8044 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.8469 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.8175 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.2759 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.4986 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7615 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.7375 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.166 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.813 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9671 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8343 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.192 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9708 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.318 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.4046 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2731 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5167 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.583 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9003 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7944 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7227 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.481 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8403 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2606 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8989 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8287 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0107 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1605 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.906 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8561 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.238 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7299 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.2354 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0346 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9408 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9928 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3603 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.9994 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0555 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3706 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -161.1911 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -40.25 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 78.7678 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1734 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7664 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1874 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8296 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0375 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.292 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0858 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6861 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1499 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.8663 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.3221 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.6941 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 101.1637 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.8277 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.3142 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -77.9239 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 160.0847 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 41.5983 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6971 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7791 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.757 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9621 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.9738 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.186 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.4339 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.5772 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.263 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.9849 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.3221 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.4819 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.2703 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1547 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.4907 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.8255 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.5105 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.2703 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3937 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.1669 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.2308 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.2752 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.3271 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.3914 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -52.0064 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.5207 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.0593 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0688 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.3926 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.8295 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -178.986 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5696 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.6148 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9393 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0785 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.4372 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7019 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5023 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.0565 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.6823 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.7589 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.114 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.1757 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.1208 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.0098 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6733 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.2092 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.9188 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.1987 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.4696 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7099 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9011 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3393 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.3994 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.5347 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 7.4032 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.6627 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8979 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6127 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1676 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.3218 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8477 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0347 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2165 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9011 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0187 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.861 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.482 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3604 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0846 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.97 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7583 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1871 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0362 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9783 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9816 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0329 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.116 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9974 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8695 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0119 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 2.106531 5.330162 7.713773 2 9 0 -0.401491 7.449798 1.449984 3 9 0 2.946583 10.185732 4.789723 4 8 0 2.696641 5.918780 5.020110 5 1 0 1.758394 5.728694 4.898278 6 7 0 5.287901 6.051473 1.646779 7 7 0 4.956980 8.117613 2.506128 8 7 0 4.779434 7.167401 3.465659 9 7 0 1.876005 7.714678 8.751085 10 7 0 -0.043487 9.160702 15.980914 11 6 0 5.257643 7.399210 1.440005 12 6 0 4.980763 5.943889 2.926464 13 6 0 4.413671 7.530138 4.820252 14 6 0 2.897372 7.322310 5.118811 15 6 0 1.994763 8.115891 4.100969 16 6 0 1.162519 7.424825 3.211084 17 6 0 0.400469 8.143704 2.303652 18 6 0 0.382609 9.538312 2.283400 19 6 0 1.234576 10.200312 3.143651 20 6 0 2.028491 9.508939 4.008736 21 6 0 2.551205 7.830983 6.467933 22 6 0 2.178334 7.112774 7.589032 23 6 0 1.678110 5.495608 9.347243 24 6 0 1.606420 6.842399 9.734104 25 6 0 1.253999 7.323667 11.083660 26 6 0 1.101410 6.438321 12.161485 27 6 0 0.767769 6.906905 13.423554 28 6 0 0.579899 8.281138 13.630521 29 6 0 0.732144 9.175261 12.560213 30 6 0 1.066803 8.697336 11.302473 31 6 0 0.235202 8.768184 14.930128 32 1 0 5.467555 7.858725 0.486290 33 1 0 4.893626 5.031849 3.494719 34 1 0 1.128683 6.345117 3.162256 35 1 0 -0.331632 10.050001 1.644251 36 1 0 2.581258 8.904774 6.606829 37 1 0 1.489055 4.620770 9.949959 38 1 0 1.249605 5.374172 12.028396 39 1 0 0.654427 6.216384 14.249464 40 1 0 0.587556 10.236307 12.719575 41 1 0 1.184673 9.384881 10.475736 42 1 0 4.687105 8.571133 4.966080 43 1 0 4.975423 6.906748 5.517638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072347 0.000000 3 F 5.729948 5.463405 0.000000 4 O 2.819667 4.968726 4.280470 0.000000 5 H 2.864794 4.417922 4.613975 0.965030 0.000000 6 N 6.888384 5.862016 5.696662 4.255773 4.809766 7 N 6.558545 5.502239 3.678807 4.032878 4.654059 8 N 5.344748 5.566388 3.771313 2.883297 3.639911 9 N 2.610569 7.652662 4.790056 4.221240 4.336138 10 N 9.361689 14.635685 11.629013 11.754045 11.740966 11 C 7.319196 5.659369 4.932171 4.644088 5.195673 12 C 5.617491 5.780693 5.059926 3.098580 3.783916 13 C 4.305259 5.878005 3.034049 2.363178 3.209639 14 C 3.365696 4.935488 2.882691 1.421242 1.971171 15 C 4.563456 3.635029 2.380039 2.482891 2.527900 16 C 5.054996 2.355467 3.646586 2.809675 2.465472 17 C 6.332146 1.361395 4.102819 4.195453 3.795828 18 C 7.083035 2.381446 3.643456 5.093656 4.821158 19 C 6.735330 3.620849 2.375023 4.897983 4.832025 20 C 5.585299 4.085595 1.382347 3.789266 3.892876 21 C 2.829127 5.834684 2.918485 2.402887 2.740801 22 C 1.788413 6.667608 4.227222 2.879866 3.054863 23 C 1.696803 8.397041 6.661627 4.465485 4.455790 24 C 2.572684 8.545600 6.117255 4.925788 4.964740 25 C 4.007119 9.775698 7.118279 6.389175 6.407598 26 C 4.692593 10.863612 8.472935 7.335798 7.327304 27 C 6.072890 12.042770 9.488992 8.678411 8.663132 28 C 6.785777 12.248255 9.348175 9.176084 9.173653 29 C 6.337326 11.300423 8.142807 8.444944 8.463881 30 C 5.029677 10.039112 6.940087 7.060087 7.092591 31 C 8.209606 13.559418 10.591923 10.601238 10.592291 32 H 8.362214 5.961680 5.503616 5.656578 6.144961 33 H 5.065304 6.169739 5.659551 2.817838 3.505032 34 H 4.764728 2.548260 4.550135 2.468173 1.946866 35 H 8.066016 2.608386 4.545230 6.134643 5.799189 36 H 3.772074 6.132438 2.253039 3.383364 3.699154 37 H 2.425910 9.155716 7.727950 5.238941 5.178757 38 H 4.399116 10.905831 8.856027 7.176809 7.157034 39 H 6.753461 12.902052 10.511726 9.457282 9.428747 40 H 7.171861 11.651031 8.273458 9.075849 9.102863 41 H 4.991894 9.366145 6.006366 6.638054 6.693647 42 H 4.971224 6.286027 2.380640 3.316601 4.081838 43 H 3.941976 6.764016 3.924001 2.533074 3.481478 6 7 8 9 10 6 N 0.000000 7 N 2.262062 0.000000 8 N 2.193664 1.362030 0.000000 9 N 8.054716 6.975260 6.055174 0.000000 10 N 15.606359 14.410502 13.559698 7.618783 0.000000 11 C 1.363843 1.320272 2.094205 8.061445 15.576998 12 C 1.320418 2.214119 1.352127 6.833844 14.353035 13 C 3.608554 2.448568 1.449235 4.682441 12.127875 14 C 4.402802 3.420615 2.509794 3.793489 11.402351 15 C 4.596698 3.364261 3.009592 4.668903 12.098726 16 C 4.620814 3.921078 3.634989 5.593272 12.943580 17 C 5.356856 4.561082 4.634518 6.628021 13.722203 18 C 6.051878 4.795088 5.133325 6.883809 13.709341 19 C 5.990237 4.312814 4.676350 6.167100 12.942548 20 C 5.306285 3.573467 3.653138 5.072721 12.155139 21 C 5.822344 4.643900 3.797235 2.383738 9.949742 22 C 6.790151 5.879328 4.875542 1.343152 8.919314 23 C 8.522718 8.026628 6.856101 2.306261 7.771898 24 C 8.920969 8.068213 7.033281 1.341593 6.864354 25 C 10.341449 9.376378 8.395656 2.445544 5.388994 26 C 11.324108 10.531447 9.469784 3.722890 4.828062 27 C 12.643409 11.756084 10.738761 4.869564 3.503973 28 C 13.067011 11.955656 11.054452 5.080321 2.585843 29 C 12.231763 10.956847 10.154948 4.236883 3.507564 30 C 10.865113 9.635624 8.805678 2.851316 4.830658 31 C 14.469197 13.306923 12.435698 6.479404 1.155806 32 H 2.155266 2.099394 3.134977 9.012592 16.496972 33 H 2.147084 3.240874 2.138801 6.628197 14.047333 34 H 4.436439 4.269438 3.754488 5.802517 13.176475 35 H 6.896912 5.696172 6.144095 7.799646 14.367107 36 H 6.330035 4.804105 4.209202 2.551773 9.737980 37 H 9.242345 8.925527 7.704418 3.340553 7.702732 38 H 11.159953 10.580391 9.433759 4.075673 5.624259 39 H 13.428475 12.650398 11.584928 5.828319 3.486260 40 H 12.736283 11.309077 10.612491 4.875205 3.491629 41 H 10.290704 8.907914 8.184174 2.498388 5.644963 42 H 4.210393 2.515925 2.056757 4.791874 12.002193 43 H 3.976517 3.245878 2.077731 4.551299 11.821587 11 12 13 14 15 11 C 0.000000 12 C 2.098615 0.000000 13 C 3.486474 2.534603 0.000000 14 C 4.371545 3.323695 1.559324 0.000000 15 C 4.270919 3.874694 2.590674 1.574953 0.000000 16 C 4.461773 4.105261 3.629118 2.580629 1.400749 17 C 4.989218 5.119196 4.776560 3.851536 2.402684 18 C 5.390086 5.871663 5.168930 4.390246 2.815294 19 C 5.189764 5.674348 4.477440 3.866399 2.416434 20 C 4.634302 4.753609 3.203638 2.601647 1.396505 21 C 5.726368 4.691042 2.504823 1.482805 2.448126 22 C 6.882930 5.564121 3.582885 2.581262 3.634079 23 C 8.886010 7.234284 5.667120 4.764774 5.872780 24 C 9.079292 7.650978 5.700840 4.816409 5.788333 25 C 10.441980 9.073720 7.018293 6.187091 7.066422 26 C 11.538965 10.028931 8.127536 7.321624 8.281561 27 C 12.806513 11.351899 9.364712 8.583503 9.480388 28 C 13.086931 11.807082 9.637565 8.873513 9.635430 29 C 12.136455 11.013703 8.727375 7.968445 8.618311 30 C 10.794283 9.646661 7.388035 6.593887 7.284288 31 C 14.459683 13.213059 11.009176 10.268380 10.990552 32 H 1.079254 3.139747 4.472345 5.324832 5.019196 33 H 3.155750 1.078111 2.868596 3.445129 4.275776 34 H 4.596256 3.880090 3.865795 2.812699 2.183327 35 H 6.189378 6.835625 6.241361 5.471685 3.897224 36 H 6.010476 5.298070 2.905033 2.195067 2.691774 37 H 9.712945 7.954379 6.582681 5.711537 6.832444 38 H 11.501268 9.853490 8.161914 7.365646 8.421186 39 H 13.662756 12.124428 10.235619 9.466926 10.411367 40 H 12.533456 11.559850 9.184868 8.461574 8.986477 41 H 10.108235 9.123718 6.771337 5.990341 6.550133 42 H 3.759272 3.338964 1.086141 2.187700 2.864327 43 H 4.116947 2.764291 1.091113 2.156398 3.514728 16 17 18 19 20 16 C 0.000000 17 C 1.385979 0.000000 18 C 2.436326 1.394870 0.000000 19 C 2.777241 2.372966 1.379899 0.000000 20 C 2.393676 2.724267 2.384654 1.362597 0.000000 21 C 3.563774 4.697307 5.012794 4.289299 3.022651 22 C 4.505074 5.670878 6.103900 5.494086 4.310752 23 C 6.452919 7.632624 8.241338 7.798430 6.687993 24 C 6.563997 7.639327 8.017397 7.405938 6.329962 25 C 7.873757 8.859430 9.116389 8.445070 7.445119 26 C 9.004811 10.028784 10.378015 9.771982 8.761022 27 C 10.233212 11.194499 11.453196 10.804668 9.848797 28 C 10.470788 11.329124 11.418256 10.681118 9.807378 29 C 9.521317 10.313640 10.289163 9.485505 8.655613 30 C 8.191399 9.040425 9.083999 8.297798 7.401496 31 C 11.832182 12.642989 12.671012 11.915149 11.092403 32 H 5.113326 5.390675 5.648654 5.519303 5.192108 33 H 4.441615 5.593812 6.490360 6.342311 5.340182 34 H 1.081341 2.121888 3.394924 3.856693 3.396461 35 H 3.402793 2.145869 1.086498 2.173430 3.384334 36 H 3.966630 4.883891 4.891571 3.935171 2.724088 37 H 7.306284 8.488939 9.175106 8.804650 7.712543 38 H 9.053052 10.147018 10.632812 10.110912 9.056374 39 H 11.115949 12.102952 12.421585 11.813015 10.844421 40 H 9.932090 10.625697 10.461498 9.597825 8.859124 41 H 7.524459 8.302918 8.232935 7.377458 6.522999 42 H 4.100822 5.064234 5.163419 4.230299 2.977283 43 H 4.486294 5.726252 6.203174 5.520626 4.211008 21 22 23 24 25 21 C 0.000000 22 C 1.382650 0.000000 23 C 3.808766 2.440646 0.000000 24 C 3.540874 2.236408 1.403084 0.000000 25 C 4.821312 3.620952 2.556719 1.475507 0.000000 26 C 6.038042 4.745733 3.023450 2.512070 1.403150 27 C 7.239836 6.006140 4.408718 3.784117 2.425946 28 C 7.442537 6.357646 5.226062 4.278526 2.803153 29 C 6.498611 5.572967 4.975729 3.767427 2.425066 30 C 5.130964 4.187598 3.801010 2.488325 1.403527 31 C 8.823319 7.772247 6.630259 5.708551 4.233189 32 H 6.654767 7.862847 9.922737 10.072901 11.416855 33 H 4.707663 5.335397 6.693777 7.281053 8.723035 34 H 3.893440 4.613829 6.267185 6.607928 7.982601 35 H 6.041747 7.089969 9.171567 8.915743 9.952365 36 H 1.083154 2.082868 4.466314 3.870859 4.929862 37 H 4.853672 3.501309 1.079050 2.235174 2.940439 38 H 6.216818 4.857285 2.717893 2.747141 2.166351 39 H 8.170490 6.891092 5.059566 4.656894 3.407033 40 H 6.980295 6.213654 5.919135 4.633545 3.406440 41 H 4.510487 3.805640 4.079635 2.681810 2.150112 42 H 2.713936 3.911601 6.140642 5.934070 7.125108 43 H 2.762988 3.486665 5.246853 5.397491 6.708459 26 27 28 29 30 26 C 0.000000 27 C 1.386977 0.000000 28 C 2.413714 1.402372 0.000000 29 C 2.790373 2.427358 1.402923 0.000000 30 C 2.417074 2.791783 2.414561 1.386478 0.000000 31 C 3.720747 2.453110 1.430037 2.455435 3.722427 32 H 12.545555 13.797346 14.029912 13.035989 11.707250 33 H 9.564095 10.914225 11.484799 10.801342 9.436174 34 H 8.999754 10.283002 10.659922 9.822860 8.473482 35 H 11.212050 12.240904 12.150326 11.002501 9.852237 36 H 6.255202 7.331301 7.329844 6.239806 4.938186 37 H 2.888704 4.220490 5.269858 5.303747 4.315782 38 H 1.082630 2.127887 3.386114 3.872838 3.406435 39 H 2.146789 1.082493 2.156816 3.408014 3.874265 40 H 3.873010 3.407782 2.156981 1.082645 2.146226 41 H 3.395718 3.873475 3.396567 2.143308 1.081714 42 H 8.317448 9.468881 9.593007 8.583563 7.298793 43 H 7.705071 8.955885 9.328905 8.529329 7.207485 31 32 33 34 35 31 C 0.000000 32 H 15.389252 0.000000 33 H 12.900763 4.167886 0.000000 34 H 12.047920 5.317670 4.001249 0.000000 35 H 13.359599 6.306595 7.477259 4.261810 0.000000 36 H 8.648696 6.847329 5.480130 4.530663 5.867167 37 H 6.601157 10.764471 7.309597 7.012571 10.088421 38 H 4.579124 12.537317 9.285457 8.919967 11.497572 39 H 2.674086 14.672711 11.620605 11.098093 13.212127 40 H 2.676954 13.383592 11.433573 10.333273 11.114963 41 H 4.596022 10.975485 9.024402 7.920246 8.985360 42 H 10.915151 4.602733 3.838501 4.568511 6.197525 43 H 10.701851 5.144212 2.759372 4.545400 7.283406 36 37 38 39 40 36 H 0.000000 37 H 5.542754 0.000000 38 H 6.605440 2.223702 0.000000 39 H 8.327664 4.661366 2.448816 0.000000 40 H 6.566087 6.325956 4.955441 4.301722 0.000000 41 H 4.141183 4.802691 4.301250 4.955961 2.473112 42 H 2.690346 7.118422 8.480169 10.391753 8.927249 43 H 3.303100 6.084893 7.656401 9.766903 9.066821 41 42 43 41 H 0.000000 42 H 6.579174 0.000000 43 H 6.715182 1.776942 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): 0.3073793 0.0579700 0.0548158 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 2788.1203661070 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.79D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-44928.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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2561 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2526 1716. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -1755.11550774 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 753 NBasis= 759 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 753 NOA= 108 NOB= 108 NVA= 645 NVB= 645 **** Warning!!: The largest alpha MO coefficient is 0.13065970D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30995710D-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= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 2.74D+03 2.56D+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= 8.35D+02 4.48D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 1.04D+01 3.89D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.67D-02 2.40D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.35D-04 1.21D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 4.85D-07 5.92D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 7.49D-10 2.24D-06. 3 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.06D-12 1.02D-07. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 6.19D-14 1.73D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 5.59D-14 2.14D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 3.18D-13 2.86D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 1.25D-13 2.16D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 2.44D-14 8.70D-09. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 1.50D-13 2.36D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 6.79D-14 1.45D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 8.78D-14 1.91D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 7.49D-15 4.56D-09. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 2.66D-14 9.30D-09. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 3.88D-14 1.13D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 4.37D-14 1.13D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 5.04D-14 1.57D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 5.73D-14 1.57D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 4.57D-14 1.22D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 7.80D-14 1.52D-08. 2 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 4.63D-14 1.40D-08. 1 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 6.27D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 911 with 132 vectors. Isotropic polarizability for W= 0.000000 585.25 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 -- -88.93775 -24.69754 -24.69078 -19.17714 -14.41558 Alpha occ. eigenvalues -- -14.36348 -14.34980 -14.33423 -14.31786 -10.30262 Alpha occ. eigenvalues -- -10.28817 -10.27227 -10.26906 -10.26507 -10.26363 Alpha occ. eigenvalues -- -10.25037 -10.24981 -10.24952 -10.24465 -10.23375 Alpha occ. eigenvalues -- -10.23250 -10.22785 -10.22673 -10.22146 -10.21986 Alpha occ. eigenvalues -- -10.21876 -10.21276 -10.20191 -10.19318 -10.17583 Alpha occ. eigenvalues -- -8.02306 -5.98545 -5.98178 -5.97988 -1.23426 Alpha occ. eigenvalues -- -1.22383 -1.09726 -1.08647 -1.01836 -0.93618 Alpha occ. eigenvalues -- -0.92327 -0.90638 -0.88747 -0.86424 -0.85573 Alpha occ. eigenvalues -- -0.85273 -0.82470 -0.79326 -0.79157 -0.76590 Alpha occ. eigenvalues -- -0.75724 -0.73707 -0.68985 -0.68065 -0.65321 Alpha occ. eigenvalues -- -0.64738 -0.63420 -0.62702 -0.62132 -0.60985 Alpha occ. eigenvalues -- -0.59809 -0.58816 -0.56981 -0.56301 -0.54945 Alpha occ. eigenvalues -- -0.54277 -0.53341 -0.52228 -0.51650 -0.50958 Alpha occ. eigenvalues -- -0.49939 -0.48615 -0.48145 -0.47877 -0.47378 Alpha occ. eigenvalues -- -0.47051 -0.46406 -0.46065 -0.45252 -0.45052 Alpha occ. eigenvalues -- -0.44414 -0.44150 -0.43772 -0.43197 -0.42854 Alpha occ. eigenvalues -- -0.42516 -0.40761 -0.40405 -0.39666 -0.39285 Alpha occ. eigenvalues -- -0.38747 -0.38320 -0.38017 -0.36712 -0.35876 Alpha occ. eigenvalues -- -0.34635 -0.34218 -0.34167 -0.33359 -0.32726 Alpha occ. eigenvalues -- -0.30693 -0.29852 -0.29535 -0.28465 -0.27711 Alpha occ. eigenvalues -- -0.27306 -0.25389 -0.20651 Alpha virt. eigenvalues -- -0.17552 -0.09705 -0.05346 -0.04077 -0.02878 Alpha virt. eigenvalues -- -0.02582 -0.02074 -0.01969 -0.01260 -0.00937 Alpha virt. eigenvalues -- -0.00204 -0.00024 0.00748 0.00815 0.01011 Alpha virt. eigenvalues -- 0.01164 0.01790 0.01930 0.02272 0.02780 Alpha virt. eigenvalues -- 0.02810 0.03081 0.03371 0.03738 0.04105 Alpha virt. eigenvalues -- 0.04350 0.04804 0.04979 0.05571 0.05897 Alpha virt. eigenvalues -- 0.06058 0.06342 0.06611 0.06701 0.07069 Alpha virt. eigenvalues -- 0.07316 0.07541 0.07993 0.08108 0.08196 Alpha virt. eigenvalues -- 0.08719 0.08912 0.09296 0.09384 0.09759 Alpha virt. eigenvalues -- 0.09955 0.10177 0.10413 0.10530 0.10841 Alpha virt. eigenvalues -- 0.11111 0.11709 0.11831 0.11888 0.12087 Alpha virt. eigenvalues -- 0.12224 0.12331 0.12490 0.12779 0.12937 Alpha virt. eigenvalues -- 0.12981 0.13199 0.13286 0.13523 0.13759 Alpha virt. eigenvalues -- 0.13889 0.13968 0.14357 0.14605 0.14826 Alpha virt. eigenvalues -- 0.14948 0.15100 0.15375 0.15666 0.15843 Alpha virt. eigenvalues -- 0.16128 0.16321 0.16657 0.17041 0.17370 Alpha virt. eigenvalues -- 0.17452 0.17884 0.18075 0.18261 0.18345 Alpha virt. eigenvalues -- 0.18629 0.18805 0.18896 0.19351 0.19434 Alpha virt. eigenvalues -- 0.19875 0.20063 0.20234 0.20342 0.20710 Alpha virt. eigenvalues -- 0.20945 0.21352 0.21787 0.21911 0.22296 Alpha virt. eigenvalues -- 0.22515 0.22604 0.22807 0.23066 0.23291 Alpha virt. eigenvalues -- 0.23316 0.23921 0.24017 0.24164 0.24411 Alpha virt. eigenvalues -- 0.24827 0.24970 0.25022 0.25374 0.25527 Alpha virt. eigenvalues -- 0.25842 0.26091 0.26342 0.26412 0.26542 Alpha virt. eigenvalues -- 0.26914 0.27017 0.27219 0.27647 0.28028 Alpha virt. eigenvalues -- 0.28315 0.28462 0.28744 0.28789 0.29031 Alpha virt. eigenvalues -- 0.29600 0.29732 0.29925 0.30130 0.30351 Alpha virt. eigenvalues -- 0.30550 0.30770 0.30968 0.31137 0.31753 Alpha virt. eigenvalues -- 0.32070 0.32402 0.32592 0.32864 0.33417 Alpha virt. eigenvalues -- 0.33765 0.34077 0.34503 0.34768 0.34988 Alpha virt. eigenvalues -- 0.35215 0.35456 0.36099 0.36410 0.36538 Alpha virt. eigenvalues -- 0.36728 0.37265 0.37771 0.37911 0.38380 Alpha virt. eigenvalues -- 0.38752 0.39286 0.39532 0.40255 0.40945 Alpha virt. eigenvalues -- 0.41186 0.41343 0.41832 0.42282 0.42879 Alpha virt. eigenvalues -- 0.43302 0.43371 0.44006 0.44141 0.45228 Alpha virt. eigenvalues -- 0.45548 0.45589 0.46538 0.47176 0.47760 Alpha virt. eigenvalues -- 0.48319 0.49060 0.49456 0.50093 0.50326 Alpha virt. eigenvalues -- 0.51720 0.51879 0.52466 0.52863 0.53688 Alpha virt. eigenvalues -- 0.53951 0.54615 0.55582 0.55950 0.56578 Alpha virt. eigenvalues -- 0.56749 0.57207 0.58541 0.58848 0.59051 Alpha virt. eigenvalues -- 0.59520 0.59893 0.59986 0.60423 0.60834 Alpha virt. eigenvalues -- 0.61312 0.61747 0.61989 0.62296 0.62594 Alpha virt. eigenvalues -- 0.62793 0.63384 0.63627 0.63930 0.64279 Alpha virt. eigenvalues -- 0.64781 0.65639 0.65896 0.66426 0.67004 Alpha virt. eigenvalues -- 0.67201 0.67707 0.68184 0.68349 0.69014 Alpha virt. eigenvalues -- 0.69235 0.69884 0.70396 0.70629 0.70997 Alpha virt. eigenvalues -- 0.71344 0.71569 0.72039 0.72905 0.73623 Alpha virt. eigenvalues -- 0.73926 0.74427 0.75028 0.75105 0.76034 Alpha virt. eigenvalues -- 0.76554 0.76941 0.77347 0.77507 0.78559 Alpha virt. eigenvalues -- 0.78872 0.79360 0.79919 0.80315 0.80911 Alpha virt. eigenvalues -- 0.81270 0.82428 0.82537 0.83306 0.83985 Alpha virt. eigenvalues -- 0.84312 0.85504 0.86401 0.86650 0.87348 Alpha virt. eigenvalues -- 0.87848 0.88210 0.88381 0.88718 0.89381 Alpha virt. eigenvalues -- 0.89618 0.90014 0.90340 0.90687 0.91157 Alpha virt. eigenvalues -- 0.91680 0.92639 0.92815 0.93313 0.94133 Alpha virt. eigenvalues -- 0.94621 0.94988 0.95229 0.95663 0.96110 Alpha virt. eigenvalues -- 0.96516 0.97262 0.97532 0.98022 0.98344 Alpha virt. eigenvalues -- 0.99350 0.99916 1.00304 1.00328 1.01520 Alpha virt. eigenvalues -- 1.01871 1.02582 1.02939 1.03817 1.03986 Alpha virt. eigenvalues -- 1.04448 1.04771 1.05909 1.06204 1.06464 Alpha virt. eigenvalues -- 1.07011 1.07780 1.08458 1.08840 1.10734 Alpha virt. eigenvalues -- 1.11217 1.11658 1.13002 1.13174 1.14250 Alpha virt. eigenvalues -- 1.14338 1.14888 1.16381 1.18596 1.18688 Alpha virt. eigenvalues -- 1.19155 1.20805 1.22643 1.22868 1.23725 Alpha virt. eigenvalues -- 1.25669 1.26564 1.26796 1.27168 1.28460 Alpha virt. eigenvalues -- 1.28949 1.30657 1.30941 1.31787 1.32143 Alpha virt. eigenvalues -- 1.33815 1.35250 1.36581 1.37653 1.38552 Alpha virt. eigenvalues -- 1.39156 1.40160 1.41183 1.43807 1.44942 Alpha virt. eigenvalues -- 1.45070 1.45925 1.46442 1.46898 1.47365 Alpha virt. eigenvalues -- 1.48013 1.48319 1.48756 1.49668 1.50683 Alpha virt. eigenvalues -- 1.50905 1.52135 1.52333 1.53333 1.53859 Alpha virt. eigenvalues -- 1.54597 1.55233 1.56260 1.57508 1.58385 Alpha virt. eigenvalues -- 1.58906 1.59281 1.60091 1.60344 1.61279 Alpha virt. eigenvalues -- 1.61974 1.63056 1.63364 1.63634 1.64356 Alpha virt. eigenvalues -- 1.65420 1.66249 1.66741 1.67321 1.68081 Alpha virt. eigenvalues -- 1.68680 1.68908 1.70133 1.70470 1.71578 Alpha virt. eigenvalues -- 1.72508 1.72909 1.73258 1.73823 1.74065 Alpha virt. eigenvalues -- 1.74359 1.74759 1.75592 1.76483 1.78015 Alpha virt. eigenvalues -- 1.79127 1.79752 1.80223 1.82000 1.82610 Alpha virt. eigenvalues -- 1.82868 1.83698 1.85423 1.85703 1.87355 Alpha virt. eigenvalues -- 1.87739 1.89317 1.89484 1.91626 1.91954 Alpha virt. eigenvalues -- 1.92214 1.93175 1.93493 1.93952 1.94555 Alpha virt. eigenvalues -- 1.95149 1.95535 1.96654 1.97247 1.97301 Alpha virt. eigenvalues -- 1.98437 1.98806 2.00789 2.02065 2.03055 Alpha virt. eigenvalues -- 2.03800 2.03896 2.05936 2.06284 2.06775 Alpha virt. eigenvalues -- 2.07079 2.07583 2.07831 2.08700 2.09241 Alpha virt. eigenvalues -- 2.09880 2.10680 2.11442 2.13143 2.14062 Alpha virt. eigenvalues -- 2.14458 2.18267 2.19617 2.21573 2.22086 Alpha virt. eigenvalues -- 2.23228 2.24543 2.25517 2.27896 2.28967 Alpha virt. eigenvalues -- 2.29372 2.30107 2.30437 2.31463 2.32070 Alpha virt. eigenvalues -- 2.33522 2.34446 2.36900 2.38629 2.39009 Alpha virt. eigenvalues -- 2.41481 2.41605 2.42003 2.42759 2.43911 Alpha virt. eigenvalues -- 2.45051 2.46051 2.47915 2.50027 2.51750 Alpha virt. eigenvalues -- 2.55862 2.57786 2.58894 2.59004 2.59188 Alpha virt. eigenvalues -- 2.60175 2.60559 2.61565 2.62525 2.62911 Alpha virt. eigenvalues -- 2.64383 2.65903 2.65982 2.66448 2.66848 Alpha virt. eigenvalues -- 2.67961 2.68686 2.69104 2.70460 2.70703 Alpha virt. eigenvalues -- 2.71131 2.72265 2.73180 2.73194 2.75627 Alpha virt. eigenvalues -- 2.76190 2.76343 2.77496 2.77784 2.78245 Alpha virt. eigenvalues -- 2.78886 2.79362 2.80399 2.82228 2.82712 Alpha virt. eigenvalues -- 2.83711 2.84663 2.85168 2.86398 2.87068 Alpha virt. eigenvalues -- 2.88082 2.88237 2.89778 2.90743 2.91653 Alpha virt. eigenvalues -- 2.92161 2.92855 2.94966 2.96350 2.96549 Alpha virt. eigenvalues -- 2.96893 2.98546 2.99393 3.01247 3.01897 Alpha virt. eigenvalues -- 3.04128 3.05838 3.06107 3.06989 3.07516 Alpha virt. eigenvalues -- 3.09304 3.10169 3.10823 3.11384 3.12382 Alpha virt. eigenvalues -- 3.13462 3.14309 3.17874 3.18828 3.19044 Alpha virt. eigenvalues -- 3.19305 3.20309 3.23637 3.25334 3.26130 Alpha virt. eigenvalues -- 3.30371 3.33012 3.35079 3.37733 3.41396 Alpha virt. eigenvalues -- 3.42553 3.45086 3.46339 3.50121 3.51652 Alpha virt. eigenvalues -- 3.54158 3.56103 3.57207 3.60034 3.63209 Alpha virt. eigenvalues -- 3.66007 3.66487 3.67153 3.71258 3.74387 Alpha virt. eigenvalues -- 3.78272 3.80310 3.80955 3.82573 3.84202 Alpha virt. eigenvalues -- 3.85436 3.86430 3.89033 3.89413 3.91454 Alpha virt. eigenvalues -- 3.93769 3.95128 3.95624 3.96896 3.97273 Alpha virt. eigenvalues -- 3.98349 3.99979 4.00683 4.04108 4.04887 Alpha virt. eigenvalues -- 4.07901 4.10482 4.12249 4.13053 4.13812 Alpha virt. eigenvalues -- 4.16814 4.18687 4.23630 4.27494 4.42259 Alpha virt. eigenvalues -- 4.47290 4.54867 4.60447 4.64349 4.80452 Alpha virt. eigenvalues -- 4.80993 4.83260 4.85637 4.87488 5.07119 Alpha virt. eigenvalues -- 5.11546 5.19308 5.43145 5.44376 5.68776 Alpha virt. eigenvalues -- 6.34169 6.40913 6.44882 6.52082 6.69561 Alpha virt. eigenvalues -- 6.79271 8.00683 17.25192 17.48222 17.51474 Alpha virt. eigenvalues -- 23.50136 23.56944 23.69204 23.75315 23.79480 Alpha virt. eigenvalues -- 23.86095 23.86874 23.90493 23.91984 23.93735 Alpha virt. eigenvalues -- 23.94612 23.96199 23.97590 23.99962 24.04319 Alpha virt. eigenvalues -- 24.05343 24.07844 24.08818 24.14583 24.17436 Alpha virt. eigenvalues -- 24.44438 35.47320 35.53359 35.62142 35.68188 Alpha virt. eigenvalues -- 35.87783 49.95095 66.79828 66.83909 189.18519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.868005 -0.000223 -0.000348 0.081746 -0.085193 -0.001929 2 F -0.000223 9.165208 0.000449 -0.000036 0.001771 0.000186 3 F -0.000348 0.000449 9.094552 -0.002643 -0.002812 -0.000118 4 O 0.081746 -0.000036 -0.002643 7.920533 0.199785 0.003675 5 H -0.085193 0.001771 -0.002812 0.199785 0.582505 -0.000362 6 N -0.001929 0.000186 -0.000118 0.003675 -0.000362 6.627332 7 N 0.008398 0.000268 -0.008185 0.015185 -0.011407 -0.034747 8 N 0.048047 -0.000263 0.001275 0.069671 -0.041742 0.009456 9 N 0.168942 -0.000005 -0.003533 0.002514 -0.003052 -0.000095 10 N 0.000026 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000190 -0.001241 -0.001293 -0.003511 -0.000113 0.272336 12 C 0.012679 -0.001208 0.000708 -0.007678 0.006504 0.361981 13 C -0.222008 0.000701 0.041376 -0.456470 0.223725 0.018257 14 C -0.326631 0.015354 -0.149638 0.603611 -0.047741 0.056461 15 C 0.226140 -0.054387 -0.731577 0.085109 -0.033243 -0.037709 16 C -0.113791 -0.241591 -0.004538 0.088231 -0.089071 -0.011457 17 C -0.112149 0.489935 -0.015720 0.034624 -0.058274 0.011274 18 C -0.005286 -0.188703 0.068951 0.006370 0.016324 -0.001775 19 C 0.087597 0.023078 -0.264706 0.067680 -0.046064 0.000331 20 C 0.253336 -0.008296 0.860703 0.054611 -0.038234 -0.004439 21 C -0.597724 0.004684 0.137155 -0.114169 0.010384 0.022686 22 C -1.523462 -0.000039 0.091839 -0.444871 0.115061 0.019323 23 C -5.068439 0.000036 0.001008 0.012323 0.010714 -0.000259 24 C 3.587314 -0.000055 -0.008114 -0.091860 0.082433 0.000586 25 C 0.429976 0.000001 -0.000421 -0.000199 0.008988 0.000007 26 C -0.548981 0.000001 0.000016 -0.002736 0.007763 0.000002 27 C -0.289298 0.000000 0.000006 -0.000076 0.000928 -0.000000 28 C -0.028757 -0.000000 -0.000005 0.000023 -0.000011 0.000000 29 C 0.108992 -0.000000 -0.000066 0.000483 -0.001764 -0.000001 30 C 0.728157 -0.000003 0.000097 0.004077 -0.006543 -0.000008 31 C -0.019235 -0.000000 -0.000000 0.000002 0.000006 -0.000000 32 H 0.000154 -0.000131 -0.000090 -0.000200 0.000266 -0.074968 33 H 0.001861 -0.000081 -0.000043 -0.003775 -0.000967 -0.056960 34 H 0.015789 -0.024263 0.001672 0.011146 -0.045344 0.002495 35 H 0.000040 -0.006886 0.004159 -0.000248 -0.000485 -0.000178 36 H 0.021321 -0.000328 0.014106 0.024301 0.011122 -0.000888 37 H -0.245820 0.000001 -0.000005 -0.000519 -0.002592 0.000001 38 H 0.051585 -0.000000 0.000004 0.000046 0.000415 -0.000000 39 H -0.001831 -0.000000 -0.000000 0.000001 0.000000 -0.000000 40 H -0.000968 0.000000 0.000001 -0.000001 0.000009 -0.000000 41 H 0.009460 -0.000000 0.000046 0.000081 -0.000100 0.000002 42 H -0.010990 0.000086 -0.025214 0.002442 -0.004848 0.008468 43 H -0.040404 0.000010 0.008737 0.002687 0.003676 0.000152 7 8 9 10 11 12 1 S 0.008398 0.048047 0.168942 0.000026 0.000190 0.012679 2 F 0.000268 -0.000263 -0.000005 0.000000 -0.001241 -0.001208 3 F -0.008185 0.001275 -0.003533 0.000000 -0.001293 0.000708 4 O 0.015185 0.069671 0.002514 -0.000000 -0.003511 -0.007678 5 H -0.011407 -0.041742 -0.003052 -0.000000 -0.000113 0.006504 6 N -0.034747 0.009456 -0.000095 -0.000000 0.272336 0.361981 7 N 6.993199 0.087472 0.001500 0.000000 0.181710 0.027174 8 N 0.087472 8.154655 0.003012 0.000000 -0.223806 0.255540 9 N 0.001500 0.003012 7.096815 0.000005 0.000175 0.003249 10 N 0.000000 0.000000 0.000005 6.948177 -0.000000 -0.000000 11 C 0.181710 -0.223806 0.000175 -0.000000 5.556963 -0.268095 12 C 0.027174 0.255540 0.003249 -0.000000 -0.268095 5.940131 13 C -0.574695 -0.249115 -0.057747 -0.000000 -0.023896 -0.445702 14 C -0.091423 -1.137788 0.284406 0.000002 0.145913 -0.444044 15 C 0.263760 0.295269 0.237714 0.000000 -0.077810 0.375809 16 C 0.202168 0.301016 0.037207 -0.000000 -0.028730 0.220182 17 C 0.018864 -0.065906 0.005158 0.000000 0.032304 -0.071859 18 C 0.055093 -0.007764 0.002191 -0.000000 0.001603 0.039479 19 C -0.012468 0.203261 -0.014354 -0.000000 0.031161 -0.049854 20 C 0.198229 0.075204 -0.036047 -0.000000 -0.024053 0.102746 21 C -0.065767 -0.191335 -0.030745 0.000018 0.025198 -0.273457 22 C -0.077977 -0.523016 -1.077474 -0.000030 0.036216 -0.214258 23 C -0.000189 -0.003008 -0.345274 0.000024 0.001109 -0.002126 24 C -0.003700 -0.033027 0.561952 -0.006132 0.001936 -0.007838 25 C 0.000032 -0.001151 -0.441741 0.044916 0.000023 -0.000503 26 C -0.000007 -0.000377 -0.240643 0.045877 0.000031 -0.000232 27 C 0.000002 0.000017 -0.053846 -0.041154 -0.000000 0.000001 28 C 0.000000 0.000007 0.008640 1.024617 0.000001 0.000004 29 C 0.000002 0.000130 0.185997 0.037761 0.000001 0.000104 30 C 0.000044 0.001515 0.503092 0.004224 0.000003 0.000762 31 C 0.000000 -0.000000 -0.003504 -0.864063 0.000000 0.000000 32 H -0.082961 0.014071 -0.000003 -0.000000 0.444895 0.021017 33 H 0.011491 -0.101580 -0.000304 -0.000000 0.027438 0.429756 34 H 0.003039 0.018400 0.000819 -0.000000 0.010165 -0.015199 35 H 0.002047 -0.000585 0.000059 -0.000000 0.000126 0.000309 36 H -0.000498 -0.006450 -0.067851 0.000008 0.001162 -0.003285 37 H 0.000038 0.000214 -0.008633 0.000008 0.000029 -0.000025 38 H -0.000004 -0.000033 0.004002 -0.000424 0.000000 -0.000010 39 H 0.000000 0.000000 -0.000088 0.001256 -0.000000 0.000000 40 H 0.000000 -0.000003 -0.000646 0.001234 -0.000000 -0.000000 41 H -0.000013 0.000162 0.009427 -0.000653 0.000003 0.000011 42 H 0.005688 -0.042656 -0.007144 -0.000000 0.004388 -0.015367 43 H -0.012050 -0.013447 0.004621 0.000000 -0.007982 0.000510 13 14 15 16 17 18 1 S -0.222008 -0.326631 0.226140 -0.113791 -0.112149 -0.005286 2 F 0.000701 0.015354 -0.054387 -0.241591 0.489935 -0.188703 3 F 0.041376 -0.149638 -0.731577 -0.004538 -0.015720 0.068951 4 O -0.456470 0.603611 0.085109 0.088231 0.034624 0.006370 5 H 0.223725 -0.047741 -0.033243 -0.089071 -0.058274 0.016324 6 N 0.018257 0.056461 -0.037709 -0.011457 0.011274 -0.001775 7 N -0.574695 -0.091423 0.263760 0.202168 0.018864 0.055093 8 N -0.249115 -1.137788 0.295269 0.301016 -0.065906 -0.007764 9 N -0.057747 0.284406 0.237714 0.037207 0.005158 0.002191 10 N -0.000000 0.000002 0.000000 -0.000000 0.000000 -0.000000 11 C -0.023896 0.145913 -0.077810 -0.028730 0.032304 0.001603 12 C -0.445702 -0.444044 0.375809 0.220182 -0.071859 0.039479 13 C 13.243893 -1.516857 -3.391902 -2.101315 -0.201271 -0.279547 14 C -1.516857 22.422661 2.307979 -0.528317 1.561738 -0.831359 15 C -3.391902 2.307979 19.331143 1.642183 -2.202728 -0.993381 16 C -2.101315 -0.528317 1.642183 12.177897 -1.849477 -1.436457 17 C -0.201271 1.561738 -2.202728 -1.849477 13.574509 -1.212850 18 C -0.279547 -0.831359 -0.993381 -1.436457 -1.212850 9.283938 19 C -0.894881 -0.508008 0.432970 0.436513 1.912600 -1.031887 20 C -0.030336 -5.858355 -4.898153 -0.717398 -4.413679 2.173549 21 C 1.047663 -3.075302 -3.892530 -1.138630 -0.405554 -0.079683 22 C 1.640895 -4.575962 -4.117417 -0.994544 -0.219193 -0.002269 23 C 0.101321 -0.002377 -0.271331 0.125664 0.036509 -0.004180 24 C 0.099580 -2.581128 0.442210 -0.208777 -0.062225 0.004292 25 C -0.000244 -0.189727 0.052525 -0.017337 -0.006261 0.002719 26 C -0.001609 -0.125872 0.033760 0.000120 -0.000675 0.000671 27 C -0.003095 0.043086 0.005200 0.001414 0.000148 0.000031 28 C -0.000315 -0.011187 0.000053 -0.000202 -0.000152 0.000095 29 C 0.000224 0.046939 0.004552 0.002854 0.000650 -0.000438 30 C -0.015006 0.044295 -0.007720 -0.006167 -0.003521 0.000457 31 C 0.000056 -0.000377 -0.000229 0.000036 0.000001 0.000001 32 H 0.010532 -0.004990 0.001823 0.000285 -0.006682 -0.004361 33 H -0.003968 0.014876 0.019513 -0.012327 -0.012745 0.001311 34 H 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23 C -0.020640 -0.090599 0.482525 0.853689 18.558501 -6.807713 24 C -0.085916 0.041288 0.965670 -6.858986 -6.807713 17.551768 25 C -0.013002 0.023202 -0.016573 -0.349386 -1.177893 1.077797 26 C -0.003684 -0.002418 0.233949 -1.806521 1.112135 -0.434199 27 C 0.000095 -0.001705 0.025800 0.625220 -0.422877 0.114371 28 C 0.000222 0.002509 -0.028629 -0.118569 -0.208851 -0.741863 29 C 0.004811 -0.009595 0.098528 -0.352343 0.301374 0.082920 30 C 0.015180 0.030946 -0.405440 0.036050 -2.498090 0.218894 31 C 0.000003 0.000019 -0.002774 0.037787 -0.017613 0.351428 32 H 0.006043 -0.004612 0.001076 0.000752 0.000030 0.000043 33 H -0.005065 0.010300 0.010491 0.003286 -0.002386 0.001244 34 H 0.070230 0.072296 0.055148 0.034095 0.004122 -0.011042 35 H -0.082772 0.130038 -0.003460 -0.004279 0.000009 -0.000319 36 H 0.120117 0.172476 0.255488 0.080801 -0.033367 -0.049995 37 H 0.000641 0.000292 0.006767 0.173317 0.639311 -0.255071 38 H -0.000188 -0.000042 0.003183 -0.083658 -0.065532 -0.001149 39 H 0.000007 -0.000006 -0.000015 0.007582 0.016465 0.003951 40 H -0.000182 -0.000350 0.002431 0.003496 0.005402 0.001940 41 H 0.003168 0.004854 -0.007386 -0.014428 0.004720 0.023143 42 H 0.005566 0.011850 0.182843 0.121334 0.001901 0.017874 43 H -0.022713 -0.112775 -0.136781 -0.094299 0.045837 -0.056026 25 26 27 28 29 30 1 S 0.429976 -0.548981 -0.289298 -0.028757 0.108992 0.728157 2 F 0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000003 3 F -0.000421 0.000016 0.000006 -0.000005 -0.000066 0.000097 4 O -0.000199 -0.002736 -0.000076 0.000023 0.000483 0.004077 5 H 0.008988 0.007763 0.000928 -0.000011 -0.001764 -0.006543 6 N 0.000007 0.000002 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000032 -0.000007 0.000002 0.000000 0.000002 0.000044 8 N -0.001151 -0.000377 0.000017 0.000007 0.000130 0.001515 9 N -0.441741 -0.240643 -0.053846 0.008640 0.185997 0.503092 10 N 0.044916 0.045877 -0.041154 1.024617 0.037761 0.004224 11 C 0.000023 0.000031 -0.000000 0.000001 0.000001 0.000003 12 C -0.000503 -0.000232 0.000001 0.000004 0.000104 0.000762 13 C -0.000244 -0.001609 -0.003095 -0.000315 0.000224 -0.015006 14 C -0.189727 -0.125872 0.043086 -0.011187 0.046939 0.044295 15 C 0.052525 0.033760 0.005200 0.000053 0.004552 -0.007720 16 C -0.017337 0.000120 0.001414 -0.000202 0.002854 -0.006167 17 C -0.006261 -0.000675 0.000148 -0.000152 0.000650 -0.003521 18 C 0.002719 0.000671 0.000031 0.000095 -0.000438 0.000457 19 C -0.013002 -0.003684 0.000095 0.000222 0.004811 0.015180 20 C 0.023202 -0.002418 -0.001705 0.002509 -0.009595 0.030946 21 C -0.016573 0.233949 0.025800 -0.028629 0.098528 -0.405440 22 C -0.349386 -1.806521 0.625220 -0.118569 -0.352343 0.036050 23 C -1.177893 1.112135 -0.422877 -0.208851 0.301374 -2.498090 24 C 1.077797 -0.434199 0.114371 -0.741863 0.082920 0.218894 25 C 9.911591 1.245286 -2.560275 0.548268 -1.891222 0.554350 26 C 1.245286 9.711419 -0.475920 0.798240 -0.873215 -0.897641 27 C -2.560275 -0.475920 11.687539 -1.081117 -2.083207 -0.498922 28 C 0.548268 0.798240 -1.081117 16.009490 0.163414 -0.043731 29 C -1.891222 -0.873215 -2.083207 0.163414 11.885958 -1.089622 30 C 0.554350 -0.897641 -0.498922 -0.043731 -1.089622 9.560768 31 C -2.058979 -1.684124 1.409564 -12.340095 -0.464123 -0.291499 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000001 33 H 0.000142 -0.000027 -0.000002 -0.000002 -0.000009 0.000004 34 H -0.001369 -0.000512 -0.000079 0.000032 0.000079 0.000687 35 H 0.000051 0.000008 0.000002 0.000001 -0.000012 -0.000028 36 H 0.065253 0.011432 0.005907 -0.000899 -0.040091 -0.029514 37 H -0.087119 -0.009357 0.041910 0.000936 -0.000618 -0.071761 38 H -0.040216 0.518681 0.014168 -0.007741 -0.049756 0.007972 39 H 0.068427 -0.038117 0.254571 0.007525 0.083199 0.012639 40 H 0.050530 0.030506 0.062339 -0.024726 0.284208 -0.033601 41 H -0.097496 -0.023552 -0.041698 -0.043032 0.075311 0.430718 42 H -0.000470 0.000434 -0.000249 -0.000055 -0.000351 -0.001469 43 H -0.002668 0.000291 0.000483 -0.000244 0.000107 -0.004126 31 32 33 34 35 36 1 S -0.019235 0.000154 0.001861 0.015789 0.000040 0.021321 2 F -0.000000 -0.000131 -0.000081 -0.024263 -0.006886 -0.000328 3 F -0.000000 -0.000090 -0.000043 0.001672 0.004159 0.014106 4 O 0.000002 -0.000200 -0.003775 0.011146 -0.000248 0.024301 5 H 0.000006 0.000266 -0.000967 -0.045344 -0.000485 0.011122 6 N -0.000000 -0.074968 -0.056960 0.002495 -0.000178 -0.000888 7 N 0.000000 -0.082961 0.011491 0.003039 0.002047 -0.000498 8 N -0.000000 0.014071 -0.101580 0.018400 -0.000585 -0.006450 9 N -0.003504 -0.000003 -0.000304 0.000819 0.000059 -0.067851 10 N -0.864063 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.444895 0.027438 0.010165 0.000126 0.001162 12 C 0.000000 0.021017 0.429756 -0.015199 0.000309 -0.003285 13 C 0.000056 0.010532 -0.003968 -0.082689 -0.002205 -0.030040 14 C -0.000377 -0.004990 0.014876 -0.108156 -0.010497 -0.232056 15 C -0.000229 0.001823 0.019513 -0.214292 -0.009343 -0.065246 16 C 0.000036 0.000285 -0.012327 0.443685 -0.098246 -0.036034 17 C 0.000001 -0.006682 -0.012745 0.052168 -0.251141 -0.025942 18 C 0.000001 -0.004361 0.001311 -0.076570 0.547632 0.012689 19 C 0.000003 0.006043 -0.005065 0.070230 -0.082772 0.120117 20 C 0.000019 -0.004612 0.010300 0.072296 0.130038 0.172476 21 C -0.002774 0.001076 0.010491 0.055148 -0.003460 0.255488 22 C 0.037787 0.000752 0.003286 0.034095 -0.004279 0.080801 23 C -0.017613 0.000030 -0.002386 0.004122 0.000009 -0.033367 24 C 0.351428 0.000043 0.001244 -0.011042 -0.000319 -0.049995 25 C -2.058979 0.000001 0.000142 -0.001369 0.000051 0.065253 26 C -1.684124 0.000001 -0.000027 -0.000512 0.000008 0.011432 27 C 1.409564 -0.000000 -0.000002 -0.000079 0.000002 0.005907 28 C -12.340095 0.000000 -0.000002 0.000032 0.000001 -0.000899 29 C -0.464123 0.000000 -0.000009 0.000079 -0.000012 -0.040091 30 C -0.291499 0.000001 0.000004 0.000687 -0.000028 -0.029514 31 C 23.859703 0.000000 0.000000 0.000001 -0.000000 -0.000959 32 H 0.000000 0.485503 0.000505 -0.000439 -0.000228 0.000233 33 H 0.000000 0.000505 0.488469 -0.002627 0.000016 -0.000424 34 H 0.000001 -0.000439 -0.002627 0.606060 -0.001394 -0.008345 35 H -0.000000 -0.000228 0.000016 -0.001394 0.561060 0.000115 36 H -0.000959 0.000233 -0.000424 -0.008345 0.000115 0.578711 37 H 0.003991 -0.000000 -0.000211 0.000667 -0.000003 0.000215 38 H 0.034318 0.000000 0.000017 -0.000067 0.000000 -0.000105 39 H -0.124858 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 40 H -0.089564 -0.000000 0.000000 -0.000003 0.000000 0.001034 41 H 0.038674 0.000000 0.000003 0.000096 -0.000019 -0.012334 42 H 0.000015 -0.000683 0.002103 0.007359 -0.001015 -0.031336 43 H -0.000007 0.000415 -0.008905 -0.004327 0.000249 -0.001834 37 38 39 40 41 42 1 S -0.245820 0.051585 -0.001831 -0.000968 0.009460 -0.010990 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000086 3 F -0.000005 0.000004 -0.000000 0.000001 0.000046 -0.025214 4 O -0.000519 0.000046 0.000001 -0.000001 0.000081 0.002442 5 H -0.002592 0.000415 0.000000 0.000009 -0.000100 -0.004848 6 N 0.000001 -0.000000 -0.000000 -0.000000 0.000002 0.008468 7 N 0.000038 -0.000004 0.000000 0.000000 -0.000013 0.005688 8 N 0.000214 -0.000033 0.000000 -0.000003 0.000162 -0.042656 9 N -0.008633 0.004002 -0.000088 -0.000646 0.009427 -0.007144 10 N 0.000008 -0.000424 0.001256 0.001234 -0.000653 -0.000000 11 C 0.000029 0.000000 -0.000000 -0.000000 0.000003 0.004388 12 C -0.000025 -0.000010 0.000000 -0.000000 0.000011 -0.015367 13 C -0.006986 0.001546 -0.000041 0.000056 0.000158 0.282610 14 C 0.008288 -0.004532 0.000399 0.000836 -0.008361 -0.051582 15 C -0.008909 0.000760 -0.000013 0.000382 -0.008194 -0.154676 16 C 0.005021 -0.000701 0.000011 0.000043 -0.001276 -0.007383 17 C 0.001172 -0.000141 0.000002 0.000025 -0.001024 0.014709 18 C -0.000182 0.000022 -0.000001 -0.000018 0.000168 -0.005990 19 C 0.000641 -0.000188 0.000007 -0.000182 0.003168 0.005566 20 C 0.000292 -0.000042 -0.000006 -0.000350 0.004854 0.011850 21 C 0.006767 0.003183 -0.000015 0.002431 -0.007386 0.182843 22 C 0.173317 -0.083658 0.007582 0.003496 -0.014428 0.121334 23 C 0.639311 -0.065532 0.016465 0.005402 0.004720 0.001901 24 C -0.255071 -0.001149 0.003951 0.001940 0.023143 0.017874 25 C -0.087119 -0.040216 0.068427 0.050530 -0.097496 -0.000470 26 C -0.009357 0.518681 -0.038117 0.030506 -0.023552 0.000434 27 C 0.041910 0.014168 0.254571 0.062339 -0.041698 -0.000249 28 C 0.000936 -0.007741 0.007525 -0.024726 -0.043032 -0.000055 29 C -0.000618 -0.049756 0.083199 0.284208 0.075311 -0.000351 30 C -0.071761 0.007972 0.012639 -0.033601 0.430718 -0.001469 31 C 0.003991 0.034318 -0.124858 -0.089564 0.038674 0.000015 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000683 33 H -0.000211 0.000017 -0.000000 0.000000 0.000003 0.002103 34 H 0.000667 -0.000067 -0.000000 -0.000003 0.000096 0.007359 35 H -0.000003 0.000000 -0.000000 0.000000 -0.000019 -0.001015 36 H 0.000215 -0.000105 0.000007 0.001034 -0.012334 -0.031336 37 H 0.465264 -0.035215 0.005590 -0.000511 0.002540 0.000106 38 H -0.035215 0.613622 -0.038874 0.004197 -0.008068 -0.000033 39 H 0.005590 -0.038874 0.507665 -0.004393 0.003858 0.000000 40 H -0.000511 0.004197 -0.004393 0.500964 -0.027726 -0.000022 41 H 0.002540 -0.008068 0.003858 -0.027726 0.501940 0.000625 42 H 0.000106 -0.000033 0.000000 -0.000022 0.000625 0.474204 43 H -0.000091 0.000206 -0.000006 0.000046 -0.000806 -0.030801 43 1 S -0.040404 2 F 0.000010 3 F 0.008737 4 O 0.002687 5 H 0.003676 6 N 0.000152 7 N -0.012050 8 N -0.013447 9 N 0.004621 10 N 0.000000 11 C -0.007982 12 C 0.000510 13 C 0.521026 14 C 0.118130 15 C -0.007711 16 C 0.041372 17 C 0.028868 18 C -0.005430 19 C -0.022713 20 C -0.112775 21 C -0.136781 22 C -0.094299 23 C 0.045837 24 C -0.056026 25 C -0.002668 26 C 0.000291 27 C 0.000483 28 C -0.000244 29 C 0.000107 30 C -0.004126 31 C -0.000007 32 H 0.000415 33 H -0.008905 34 H -0.004327 35 H 0.000249 36 H -0.001834 37 H -0.000091 38 H 0.000206 39 H -0.000006 40 H 0.000046 41 H -0.000806 42 H -0.030801 43 H 0.531067 Mulliken charges: 1 1 S -0.466288 2 F -0.174028 3 F -0.107787 4 O -0.161965 5 H 0.237581 6 N -0.189118 7 N -0.099312 8 N 0.104656 9 N 0.271234 10 N -0.195697 11 C -0.114551 12 C 0.022081 13 C -0.641676 14 C 0.747292 15 C 1.419646 16 C -0.082136 17 C -0.576087 18 C -0.049460 19 C -0.072606 20 C -1.215700 21 C -0.470094 22 C 0.168657 23 C 0.728017 24 C -0.927501 25 C 0.870168 26 C -0.580204 27 C -0.739280 28 C 2.116106 29 C -0.512168 30 C -0.250517 31 C -1.773603 32 H 0.192702 33 H 0.189585 34 H 0.186467 35 H 0.227421 36 H 0.301326 37 H 0.377309 38 H 0.081743 39 H 0.235087 40 H 0.233034 41 H 0.186998 42 H 0.247726 43 H 0.254945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.466288 2 F -0.174028 3 F -0.107787 4 O 0.075616 6 N -0.189118 7 N -0.099312 8 N 0.104656 9 N 0.271234 10 N -0.195697 11 C 0.078151 12 C 0.211666 13 C -0.139006 14 C 0.747292 15 C 1.419646 16 C 0.104331 17 C -0.576087 18 C 0.177961 19 C -0.072606 20 C -1.215700 21 C -0.168769 22 C 0.168657 23 C 1.105326 24 C -0.927501 25 C 0.870168 26 C -0.498461 27 C -0.504194 28 C 2.116106 29 C -0.279134 30 C -0.063519 31 C -1.773603 APT charges: 1 1 S 0.381962 2 F -0.796663 3 F -0.364603 4 O -0.467470 5 H 0.197116 6 N -0.566048 7 N -0.283386 8 N -0.413343 9 N -0.034721 10 N -0.558456 11 C 0.268591 12 C 0.412080 13 C 0.538913 14 C 0.068915 15 C 0.279716 16 C -0.222660 17 C 0.788016 18 C 0.450199 19 C -0.723991 20 C 0.147182 21 C 0.448582 22 C -0.024592 23 C -0.585526 24 C -0.014006 25 C 0.149729 26 C -0.155770 27 C 0.036750 28 C -0.041744 29 C -0.020049 30 C -0.185073 31 C 0.432169 32 H 0.081906 33 H 0.108088 34 H 0.099359 35 H 0.000750 36 H 0.070851 37 H 0.148747 38 H 0.085977 39 H 0.060923 40 H 0.064437 41 H 0.101991 42 H 0.048160 43 H -0.013007 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.381962 2 F -0.796663 3 F -0.364603 4 O -0.270354 6 N -0.566048 7 N -0.283386 8 N -0.413343 9 N -0.034721 10 N -0.558456 11 C 0.350497 12 C 0.520168 13 C 0.574065 14 C 0.068915 15 C 0.279716 16 C -0.123301 17 C 0.788016 18 C 0.450948 19 C -0.723991 20 C 0.147182 21 C 0.519433 22 C -0.024592 23 C -0.436779 24 C -0.014006 25 C 0.149729 26 C -0.069793 27 C 0.097673 28 C -0.041744 29 C 0.044388 30 C -0.083081 31 C 0.432169 Electronic spatial extent (au): = 102049.5003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1158 Y= -8.7037 Z= 5.9944 Tot= 10.5688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.8727 YY= -314.0978 ZZ= -187.1941 XY= -9.8627 XZ= 34.2968 YZ= -34.9464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.5155 YY= -83.7096 ZZ= 43.1941 XY= -9.8627 XZ= 34.2968 YZ= -34.9464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.7957 YYY= -5734.8313 ZZZ= -5215.6867 XYY= -562.6650 XXY= -1446.5809 XXZ= -1197.0991 XZZ= 17.6289 YZZ= -2301.7078 YYZ= -2045.5596 XYZ= 166.7694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8204.8915 YYYY= -83087.0426 ZZZZ= -111504.2881 XXXY= -8586.5723 XXXZ= -5590.4680 YYYX= -10821.1370 YYYZ= -38544.7369 ZZZX= -1484.8857 ZZZY= -51592.8666 XXYY= -12861.0095 XXZZ= -12902.5866 YYZZ= -35715.8919 XXYZ= -9365.9461 YYXZ= -1261.8173 ZZXY= -326.0911 N-N= 2.788120366107D+03 E-N=-9.688939767945D+03 KE= 1.749274998160D+03 Exact polarizability: 265.054 -51.092 481.260 -3.818-213.9471009.450 Approx polarizability: 409.284-275.8911556.776 314.578********2632.711 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 --- -3.0477 -0.0016 -0.0011 0.0014 2.1210 5.3277 Low frequencies --- 13.9059 16.7977 25.2381 Diagonal vibrational polarizability: 228.1157953 144.7296533 210.1505625 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.7863 16.7769 25.2343 Red. masses -- 7.6655 4.3289 8.6191 Frc consts -- 0.0009 0.0007 0.0032 IR Inten -- 0.5312 0.0631 2.3661 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.01 -0.00 -0.03 0.00 -0.01 0.24 0.03 0.06 2 9 -0.16 0.00 0.24 0.05 -0.06 -0.06 0.05 0.07 -0.11 3 9 0.11 -0.02 -0.02 -0.07 0.01 0.00 -0.04 0.04 0.01 4 8 0.11 -0.02 0.00 0.01 0.00 0.00 -0.10 0.04 0.00 5 1 0.12 -0.03 0.01 0.01 -0.01 -0.01 -0.12 0.06 0.09 6 7 -0.05 0.02 -0.11 0.05 0.04 0.03 -0.14 -0.13 0.02 7 7 -0.03 0.01 -0.09 0.00 0.04 0.03 -0.06 -0.09 -0.03 8 7 0.03 0.01 -0.08 0.01 0.03 0.02 -0.08 -0.06 -0.00 9 7 0.10 -0.01 -0.00 -0.03 -0.00 -0.00 0.03 0.02 0.02 10 7 -0.18 0.04 -0.08 0.10 0.00 0.03 -0.25 -0.07 -0.02 11 6 -0.07 0.02 -0.11 0.03 0.04 0.03 -0.09 -0.14 -0.01 12 6 0.02 0.01 -0.10 0.03 0.04 0.03 -0.13 -0.08 0.03 13 6 0.09 -0.01 -0.06 -0.02 0.03 0.02 -0.06 -0.01 -0.01 14 6 0.11 -0.02 0.00 -0.02 0.01 0.00 -0.07 0.04 -0.01 15 6 0.05 -0.02 0.06 -0.02 -0.01 -0.01 -0.04 0.05 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.03 -0.01 0.05 -0.05 17 6 -0.09 -0.01 0.17 0.02 -0.05 -0.04 0.03 0.06 -0.08 18 6 -0.08 -0.00 0.18 -0.01 -0.05 -0.05 0.05 0.06 -0.09 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.03 0.03 0.05 -0.06 20 6 0.05 -0.02 0.05 -0.04 -0.01 -0.02 -0.02 0.04 -0.02 21 6 0.15 -0.02 0.01 -0.03 0.01 -0.00 -0.05 0.05 -0.00 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.03 0.03 23 6 0.00 -0.01 -0.02 -0.03 -0.00 -0.01 0.28 0.01 0.07 24 6 0.03 -0.00 -0.01 -0.03 -0.00 -0.00 0.14 0.01 0.05 25 6 -0.00 0.00 -0.03 -0.02 -0.00 0.00 0.09 0.00 0.04 26 6 -0.16 0.00 -0.05 -0.23 -0.03 -0.05 -0.03 -0.02 0.01 27 6 -0.20 0.01 -0.07 -0.20 -0.02 -0.04 -0.10 -0.03 -0.01 28 6 -0.09 0.02 -0.05 0.04 -0.00 0.02 -0.06 -0.03 0.01 29 6 0.07 0.03 -0.03 0.25 0.02 0.07 0.07 -0.01 0.05 30 6 0.11 0.02 -0.01 0.22 0.02 0.06 0.14 0.00 0.06 31 6 -0.14 0.03 -0.07 0.07 0.00 0.03 -0.16 -0.05 -0.00 32 1 -0.13 0.03 -0.11 0.03 0.04 0.03 -0.08 -0.17 -0.03 33 1 0.06 0.01 -0.10 0.04 0.04 0.03 -0.16 -0.06 0.06 34 1 -0.04 -0.01 0.12 0.04 -0.03 -0.03 -0.02 0.05 -0.04 35 1 -0.13 -0.00 0.24 -0.01 -0.06 -0.06 0.09 0.07 -0.13 36 1 0.18 -0.02 0.02 -0.04 0.01 -0.00 -0.13 0.05 -0.02 37 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.41 0.01 0.10 38 1 -0.25 -0.01 -0.06 -0.42 -0.05 -0.09 -0.08 -0.02 -0.01 39 1 -0.32 0.00 -0.09 -0.36 -0.04 -0.08 -0.21 -0.05 -0.03 40 1 0.16 0.04 -0.02 0.43 0.04 0.11 0.11 -0.01 0.06 41 1 0.23 0.02 0.01 0.38 0.04 0.10 0.23 0.02 0.09 42 1 0.09 -0.01 -0.07 -0.03 0.03 0.02 -0.04 -0.01 -0.04 43 1 0.13 -0.01 -0.09 -0.01 0.04 0.03 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 29.3242 39.5117 43.0508 Red. masses -- 7.4401 7.1463 9.3759 Frc consts -- 0.0038 0.0066 0.0102 IR Inten -- 0.8579 1.2830 2.0744 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.07 -0.06 0.10 -0.04 0.02 0.06 -0.12 0.01 2 9 -0.13 0.01 0.09 -0.23 0.07 0.09 0.06 0.15 -0.10 3 9 -0.01 0.07 -0.08 0.07 -0.05 -0.10 -0.13 -0.00 0.21 4 8 0.04 0.07 -0.01 -0.09 -0.03 -0.04 -0.03 -0.04 -0.08 5 1 0.04 0.05 -0.04 -0.10 -0.02 0.01 -0.03 -0.03 -0.05 6 7 0.23 -0.21 0.20 0.13 0.06 0.04 0.18 -0.01 0.06 7 7 -0.07 -0.14 -0.10 0.24 0.04 0.14 -0.14 -0.02 -0.03 8 7 0.05 -0.03 0.03 0.01 -0.01 0.05 0.01 -0.01 0.01 9 7 -0.01 0.05 -0.03 -0.09 -0.03 -0.03 -0.02 -0.12 -0.02 10 7 0.03 -0.12 0.03 0.02 0.06 -0.03 0.03 0.26 -0.14 11 6 0.04 -0.24 0.01 0.30 0.08 0.13 -0.03 -0.02 0.00 12 6 0.23 -0.07 0.21 -0.05 0.01 -0.01 0.20 0.00 0.07 13 6 0.01 0.10 -0.01 -0.07 -0.05 0.04 -0.03 -0.01 0.00 14 6 0.01 0.08 -0.02 -0.08 -0.03 -0.03 -0.03 -0.04 -0.02 15 6 -0.02 0.05 -0.02 -0.05 -0.01 -0.04 -0.04 0.01 0.02 16 6 -0.05 0.04 0.02 -0.13 0.01 0.01 0.02 0.05 -0.06 17 6 -0.09 0.03 0.05 -0.13 0.04 0.03 -0.00 0.10 -0.01 18 6 -0.10 0.03 0.03 -0.05 0.04 -0.01 -0.08 0.11 0.13 19 6 -0.07 0.04 -0.01 0.03 0.01 -0.06 -0.13 0.07 0.21 20 6 -0.03 0.05 -0.04 0.02 -0.02 -0.07 -0.10 0.02 0.15 21 6 -0.01 0.08 -0.03 -0.12 -0.03 -0.04 -0.04 -0.10 -0.01 22 6 -0.01 0.07 -0.03 -0.06 -0.03 -0.02 -0.01 -0.13 -0.01 23 6 -0.01 0.04 -0.06 0.13 -0.03 0.03 0.07 -0.12 0.02 24 6 -0.01 0.04 -0.04 0.01 -0.03 -0.01 0.02 -0.11 -0.01 25 6 -0.01 0.01 -0.03 0.01 -0.02 -0.01 0.01 -0.07 -0.02 26 6 0.00 -0.02 -0.05 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 27 6 0.01 -0.05 -0.04 -0.01 0.01 -0.01 -0.00 0.06 -0.01 28 6 0.01 -0.06 0.00 0.01 0.02 -0.02 0.02 0.08 -0.08 29 6 0.00 -0.03 0.02 0.02 0.00 -0.03 0.03 0.02 -0.12 30 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.02 -0.05 -0.10 31 6 0.02 -0.09 0.02 0.01 0.04 -0.03 0.03 0.17 -0.11 32 1 -0.01 -0.35 -0.06 0.48 0.13 0.19 -0.10 -0.03 -0.02 33 1 0.35 -0.01 0.33 -0.23 -0.02 -0.09 0.34 0.01 0.11 34 1 -0.05 0.04 0.03 -0.20 0.01 0.04 0.08 0.06 -0.16 35 1 -0.14 0.01 0.06 -0.05 0.07 0.01 -0.10 0.13 0.17 36 1 -0.01 0.08 -0.03 -0.18 -0.02 -0.06 -0.08 -0.10 0.03 37 1 -0.01 0.03 -0.07 0.23 -0.03 0.06 0.11 -0.11 0.04 38 1 0.00 -0.01 -0.08 -0.03 -0.01 0.01 -0.02 -0.02 0.07 39 1 0.02 -0.07 -0.05 -0.03 0.02 -0.00 -0.02 0.11 0.03 40 1 0.00 -0.03 0.05 0.04 0.01 -0.04 0.04 0.03 -0.18 41 1 -0.01 0.02 0.02 0.03 -0.02 -0.03 0.03 -0.10 -0.13 42 1 -0.03 0.12 -0.10 -0.05 -0.06 0.08 -0.06 -0.00 0.01 43 1 0.01 0.18 0.05 -0.12 -0.08 0.05 -0.03 0.00 0.01 7 8 9 A A A Frequencies -- 55.0335 60.3144 84.2120 Red. masses -- 6.8722 9.0244 7.9329 Frc consts -- 0.0123 0.0193 0.0331 IR Inten -- 0.1166 0.7480 0.3085 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.02 -0.04 0.19 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 0.09 3 9 -0.15 0.05 0.09 -0.04 0.06 0.05 -0.01 0.10 -0.04 4 8 0.00 0.02 -0.01 0.09 0.04 0.02 0.09 0.09 0.03 5 1 0.00 0.03 -0.04 0.08 0.03 0.05 0.11 0.04 -0.03 6 7 -0.03 -0.09 -0.01 -0.19 -0.10 -0.01 -0.21 -0.05 0.13 7 7 0.28 -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 0.13 0.02 0.01 -0.13 0.00 -0.04 0.02 -0.10 0.04 10 7 -0.15 -0.03 -0.04 0.35 0.03 0.06 -0.05 0.23 -0.17 11 6 0.25 -0.07 0.02 0.03 -0.10 -0.02 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.04 -0.19 -0.04 -0.01 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.06 -0.02 0.01 0.17 0.07 14 6 0.02 0.02 -0.02 0.07 0.05 0.01 0.02 0.10 0.05 15 6 -0.01 0.01 0.00 0.04 0.03 0.03 0.01 0.07 0.03 16 6 0.05 -0.00 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.01 0.01 0.03 -0.00 0.04 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.10 -0.05 -0.00 0.08 0.07 -0.02 -0.10 19 6 -0.20 0.01 0.14 -0.07 0.02 0.09 0.08 0.01 -0.14 20 6 -0.12 0.02 0.08 -0.02 0.03 0.05 0.03 0.06 -0.05 21 6 0.07 0.02 -0.00 0.03 0.04 0.01 -0.02 0.04 0.05 22 6 0.05 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.03 0.01 23 6 -0.07 0.03 -0.04 0.06 -0.01 -0.02 -0.02 -0.12 -0.07 24 6 0.06 0.02 -0.00 -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 0.02 -0.00 -0.20 -0.02 -0.07 0.05 -0.10 0.04 27 6 0.06 0.00 -0.01 -0.13 -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 -0.15 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.09 0.02 0.01 -0.21 -0.02 -0.07 0.07 -0.13 -0.05 31 6 -0.06 -0.02 -0.02 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.42 -0.09 0.05 0.10 -0.14 -0.02 -0.09 -0.12 0.03 33 1 -0.40 -0.05 -0.07 -0.34 -0.02 -0.00 -0.21 0.08 0.20 34 1 0.15 -0.00 -0.11 0.12 0.01 -0.01 -0.05 0.03 0.15 35 1 -0.20 -0.03 0.15 -0.09 -0.03 0.11 0.12 -0.05 -0.17 36 1 0.12 0.01 0.01 -0.03 0.04 0.01 -0.04 0.04 0.10 37 1 -0.15 0.03 -0.06 0.12 -0.02 -0.02 -0.04 -0.15 -0.11 38 1 0.11 0.02 -0.00 -0.22 -0.02 -0.07 0.05 -0.10 0.08 39 1 0.05 -0.00 -0.01 -0.09 -0.01 -0.04 0.04 -0.00 0.05 40 1 0.04 0.01 0.01 -0.12 -0.01 -0.04 0.07 -0.07 -0.12 41 1 0.10 0.03 0.02 -0.24 -0.02 -0.07 0.08 -0.17 -0.08 42 1 0.00 0.02 -0.09 0.04 0.07 -0.08 -0.04 0.19 0.01 43 1 0.02 0.05 -0.02 0.08 0.11 0.01 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 103.7640 126.4422 138.4023 Red. masses -- 6.7633 7.7144 9.5100 Frc consts -- 0.0429 0.0727 0.1073 IR Inten -- 2.6544 1.2788 0.1883 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.08 0.07 -0.02 -0.00 -0.04 2 9 -0.04 -0.01 0.02 -0.07 0.05 0.05 -0.16 0.01 0.10 3 9 -0.12 0.04 0.09 -0.10 -0.05 0.19 -0.20 -0.01 0.21 4 8 -0.03 0.02 0.01 0.20 -0.04 -0.07 -0.06 -0.03 -0.01 5 1 -0.04 0.01 0.10 0.23 -0.15 -0.06 -0.06 0.01 -0.06 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.02 -0.11 0.04 0.06 7 7 0.01 -0.01 -0.15 0.06 0.02 -0.11 -0.00 0.00 0.17 8 7 -0.12 0.02 -0.15 0.02 0.09 -0.05 0.10 -0.03 0.15 9 7 0.17 -0.03 0.10 -0.21 -0.03 -0.10 0.25 0.02 -0.00 10 7 0.10 0.09 0.04 -0.15 -0.20 0.05 0.16 -0.24 0.04 11 6 0.17 -0.03 -0.09 0.03 -0.06 -0.07 -0.12 0.04 0.12 12 6 0.00 0.01 -0.09 -0.05 0.05 0.02 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.15 -0.06 0.01 -0.07 0.12 14 6 -0.03 0.02 0.01 0.05 -0.02 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.03 0.02 0.02 -0.02 -0.05 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.01 -0.05 17 6 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.02 18 6 0.14 0.00 -0.17 0.14 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 -0.08 20 6 -0.03 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.02 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.03 0.04 -0.02 -0.02 22 6 0.14 -0.02 0.08 -0.12 -0.08 -0.05 0.15 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.03 -0.00 0.05 0.02 0.03 -0.03 24 6 0.04 -0.03 0.06 -0.13 0.02 -0.04 0.15 0.04 -0.03 25 6 -0.03 -0.04 0.05 -0.04 0.07 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 0.00 0.07 -0.09 27 6 -0.09 -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 0.29 -0.05 -0.08 0.05 -0.13 -0.09 -0.21 0.08 0.11 33 1 -0.04 0.02 -0.07 -0.10 0.09 0.08 0.07 -0.04 0.06 34 1 -0.18 0.02 0.16 -0.12 -0.01 0.07 -0.01 -0.01 -0.04 35 1 0.27 0.01 -0.31 0.22 0.04 -0.14 0.16 0.00 -0.17 36 1 0.16 -0.02 0.09 -0.14 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.16 -0.03 -0.01 0.04 0.02 0.10 -0.08 0.04 -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 0.14 0.10 0.01 -0.11 0.07 -0.15 41 1 -0.05 -0.05 0.02 0.01 0.08 -0.02 0.04 0.06 -0.12 42 1 -0.09 0.07 -0.20 -0.11 0.20 -0.15 0.03 -0.09 0.19 43 1 0.02 0.11 -0.15 0.12 0.28 -0.03 -0.08 -0.12 0.15 13 14 15 A A A Frequencies -- 150.0489 163.2670 170.6165 Red. masses -- 8.4371 9.0912 9.4263 Frc consts -- 0.1119 0.1428 0.1617 IR Inten -- 8.7797 10.2540 0.3500 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.10 -0.07 -0.01 0.12 -0.04 0.01 0.09 -0.09 2 9 -0.01 -0.10 0.18 -0.14 0.14 -0.06 0.14 0.03 -0.11 3 9 -0.14 0.08 0.20 -0.06 -0.24 0.16 0.13 -0.22 0.03 4 8 -0.16 0.03 0.11 0.15 -0.07 0.03 -0.01 -0.01 0.24 5 1 -0.19 0.13 0.15 0.20 -0.16 -0.21 0.03 -0.06 0.01 6 7 0.09 0.03 -0.09 -0.06 -0.01 0.01 0.07 0.01 0.09 7 7 -0.06 -0.06 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.02 8 7 -0.05 -0.13 -0.03 0.08 0.05 0.01 -0.19 0.06 -0.02 9 7 -0.19 0.07 -0.05 0.01 0.12 -0.01 0.01 0.04 0.01 10 7 -0.11 0.09 -0.13 0.04 0.32 -0.07 0.05 -0.14 -0.07 11 6 0.02 0.05 0.01 -0.03 -0.01 -0.02 0.07 0.00 0.04 12 6 0.05 -0.08 -0.11 0.01 0.03 0.03 -0.10 0.05 0.05 13 6 0.01 -0.18 0.01 0.03 0.06 -0.01 -0.11 0.08 -0.01 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 -0.06 0.01 0.09 15 6 0.05 0.04 0.05 -0.00 -0.15 -0.08 -0.16 -0.09 0.16 16 6 0.07 0.00 0.07 -0.02 -0.09 -0.12 -0.19 -0.08 0.19 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.06 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.04 0.06 0.01 -0.00 0.07 -0.02 0.08 19 6 0.07 0.00 -0.03 0.05 -0.04 0.04 0.05 -0.03 0.11 20 6 0.00 0.04 0.06 -0.01 -0.15 0.01 -0.03 -0.10 0.11 21 6 0.01 0.10 0.01 -0.04 0.03 -0.07 -0.02 0.10 0.05 22 6 -0.08 0.10 -0.03 -0.02 0.10 -0.02 -0.01 0.08 0.01 23 6 0.00 0.04 -0.09 0.05 0.10 -0.03 0.05 0.01 -0.08 24 6 -0.12 0.02 -0.07 0.05 0.10 -0.01 0.04 -0.01 -0.03 25 6 -0.07 -0.02 -0.05 0.04 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.04 -0.06 0.02 -0.06 -0.03 0.02 0.00 -0.07 27 6 0.11 -0.06 -0.02 -0.03 -0.16 0.01 0.01 0.03 -0.09 28 6 0.13 -0.06 -0.00 -0.06 -0.18 0.09 0.01 0.04 -0.14 29 6 0.10 -0.04 0.01 -0.06 -0.12 0.14 0.02 0.03 -0.14 30 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.11 0.03 0.00 -0.12 31 6 0.05 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.01 -0.13 32 1 0.03 0.13 0.05 -0.07 -0.04 -0.04 0.19 -0.03 0.05 33 1 0.09 -0.14 -0.19 0.01 0.05 0.06 -0.15 0.07 0.08 34 1 0.08 0.00 0.10 -0.08 -0.09 -0.16 -0.27 -0.08 0.21 35 1 0.14 -0.06 -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 0.10 0.03 37 1 0.09 0.01 -0.10 0.07 0.10 -0.03 0.06 -0.01 -0.11 38 1 -0.01 -0.04 -0.09 0.05 -0.05 -0.09 0.02 -0.00 -0.06 39 1 0.15 -0.07 -0.03 -0.03 -0.23 -0.05 -0.01 0.06 -0.07 40 1 0.12 -0.04 0.05 -0.09 -0.13 0.21 0.02 0.03 -0.16 41 1 -0.03 -0.01 -0.01 -0.01 0.05 0.17 0.05 -0.03 -0.14 42 1 0.15 -0.23 0.07 -0.05 0.08 -0.03 -0.15 0.10 -0.06 43 1 -0.05 -0.30 -0.04 0.05 0.12 0.03 -0.03 0.13 -0.03 16 17 18 A A A Frequencies -- 188.2013 218.6016 235.2557 Red. masses -- 7.5017 7.0532 6.8584 Frc consts -- 0.1566 0.1986 0.2236 IR Inten -- 1.5322 7.3113 3.5790 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.00 -0.03 -0.01 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.08 0.11 0.14 -0.06 -0.03 0.04 0.04 -0.12 3 9 0.01 0.06 0.05 0.01 0.08 -0.03 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.02 -0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.06 -0.04 -0.05 0.14 0.09 -0.04 -0.04 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.05 -0.00 -0.06 0.06 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.16 0.00 -0.05 0.02 0.05 -0.09 -0.08 -0.01 0.02 10 7 0.17 -0.00 0.05 0.05 0.12 -0.13 -0.02 -0.04 0.11 11 6 0.04 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.01 0.01 -0.01 -0.05 -0.03 0.05 0.00 -0.02 15 6 0.05 0.04 0.02 -0.11 0.05 0.13 -0.13 0.00 0.09 16 6 0.08 0.01 0.04 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.04 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 19 6 0.04 0.01 0.01 -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 -0.00 -0.07 0.01 -0.06 -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 0.01 -0.06 0.01 25 6 0.19 0.01 0.05 0.03 0.13 -0.07 0.01 -0.08 0.05 26 6 0.09 0.01 0.03 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.13 -0.00 -0.02 0.02 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.01 -0.05 -0.02 -0.15 -0.04 -0.02 0.08 0.04 29 6 -0.11 -0.01 -0.03 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.07 0.02 31 6 -0.11 -0.00 -0.02 -0.00 -0.14 -0.05 -0.03 0.09 0.05 32 1 0.07 -0.02 -0.04 -0.07 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.03 -0.02 0.02 0.22 -0.11 -0.12 34 1 0.10 0.01 0.04 -0.24 0.05 0.28 -0.34 0.01 0.22 35 1 0.00 -0.03 0.06 0.11 0.00 -0.12 0.11 0.02 -0.18 36 1 -0.11 -0.01 -0.02 0.07 -0.10 -0.02 0.13 0.03 -0.02 37 1 0.54 -0.00 0.16 -0.07 0.15 0.14 0.17 -0.08 -0.09 38 1 0.13 0.01 0.06 0.11 0.05 -0.27 -0.04 -0.02 0.18 39 1 -0.20 -0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.16 -0.01 -0.06 -0.05 -0.06 0.18 0.01 0.03 -0.09 41 1 0.17 0.00 0.03 0.01 0.19 0.08 0.02 -0.10 -0.01 42 1 0.01 0.01 -0.05 -0.03 -0.02 0.04 0.16 -0.08 0.02 43 1 0.04 0.01 -0.06 -0.04 -0.01 0.05 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 269.8709 281.3569 287.4074 Red. masses -- 11.4346 6.1775 6.5452 Frc consts -- 0.4907 0.2881 0.3185 IR Inten -- 2.8895 2.5350 2.7417 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.05 0.18 -0.13 -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 0.04 -0.01 3 9 -0.11 0.13 -0.12 0.02 -0.05 0.01 -0.04 0.12 -0.04 4 8 0.17 0.01 0.48 -0.17 0.04 0.07 0.29 -0.09 -0.07 5 1 0.25 -0.07 -0.00 -0.19 0.17 -0.05 0.36 -0.30 -0.25 6 7 0.02 0.01 -0.10 -0.05 -0.02 -0.01 0.07 0.03 0.02 7 7 0.01 -0.05 0.03 0.10 0.04 -0.08 -0.15 -0.06 0.12 8 7 0.04 -0.10 -0.01 0.14 0.09 -0.01 -0.21 -0.12 0.02 9 7 -0.11 -0.01 0.03 0.06 0.00 0.02 0.10 0.02 0.01 10 7 0.08 -0.04 -0.15 -0.12 -0.02 -0.07 -0.10 0.00 -0.00 11 6 -0.00 0.02 -0.02 -0.02 -0.03 -0.07 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.06 0.06 0.03 -0.10 -0.09 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.05 0.13 -0.01 0.01 0.00 0.04 -0.05 0.00 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.00 -0.07 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.07 -0.01 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.01 0.00 0.00 0.02 -0.01 19 6 -0.07 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -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 -0.03 -0.04 -0.04 22 6 -0.05 -0.02 0.06 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.03 0.00 0.15 0.28 0.01 0.12 0.17 0.01 0.01 24 6 -0.04 0.01 0.05 0.12 0.02 0.04 0.11 0.01 0.01 25 6 0.03 0.02 -0.00 -0.10 0.01 -0.03 -0.06 0.00 -0.02 26 6 0.07 -0.03 -0.05 -0.17 -0.02 -0.07 -0.13 -0.00 -0.03 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 0.00 0.00 0.00 28 6 -0.02 -0.06 -0.13 0.19 -0.01 0.02 0.13 0.02 0.05 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.06 0.02 -0.06 -0.18 -0.00 -0.05 -0.13 -0.01 -0.02 31 6 -0.01 -0.07 -0.15 0.18 -0.01 0.01 0.12 0.01 0.05 32 1 -0.03 0.08 0.00 -0.08 -0.09 -0.11 0.12 0.13 0.17 33 1 0.10 -0.11 -0.15 0.09 0.09 0.08 -0.14 -0.13 -0.11 34 1 -0.04 -0.01 -0.05 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.00 -0.01 0.01 0.01 -0.02 36 1 0.02 0.06 0.19 0.19 -0.01 0.10 -0.02 -0.04 -0.09 37 1 -0.00 0.03 0.20 0.45 0.02 0.19 0.24 0.01 0.02 38 1 0.10 -0.02 -0.09 -0.29 -0.03 -0.11 -0.22 -0.01 -0.05 39 1 0.00 -0.04 -0.06 0.02 -0.02 -0.03 -0.00 -0.01 -0.00 40 1 0.01 -0.02 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.01 41 1 0.10 -0.01 -0.07 -0.27 -0.01 -0.07 -0.21 -0.01 -0.03 42 1 0.16 -0.02 -0.08 -0.02 0.02 0.05 0.01 -0.02 -0.09 43 1 0.11 -0.00 0.02 0.02 0.01 -0.02 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.3778 339.8217 350.1191 Red. masses -- 9.4231 7.2903 4.7032 Frc consts -- 0.5246 0.4960 0.3397 IR Inten -- 6.0615 11.5641 12.4708 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.07 -0.05 -0.03 -0.01 0.00 2 9 0.00 0.02 -0.02 -0.06 0.14 -0.06 -0.06 0.03 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.27 -0.09 0.01 -0.13 0.00 4 8 -0.06 0.01 0.32 -0.10 -0.23 -0.01 0.00 0.14 -0.16 5 1 0.01 0.09 -0.35 -0.13 -0.15 0.06 -0.06 0.22 0.17 6 7 0.01 0.01 0.03 -0.03 -0.02 0.11 0.03 0.02 0.05 7 7 -0.02 0.01 0.01 0.01 0.09 -0.08 -0.08 -0.01 0.06 8 7 -0.03 0.01 0.01 -0.02 0.15 -0.02 -0.10 -0.02 0.01 9 7 0.03 -0.12 -0.18 -0.08 0.05 -0.01 -0.13 -0.01 -0.03 10 7 -0.04 0.13 0.17 0.02 -0.01 0.01 0.02 0.00 -0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.01 0.01 0.02 0.07 12 6 -0.02 0.01 0.02 -0.04 0.11 0.11 -0.07 -0.01 0.03 13 6 0.01 0.00 0.00 -0.03 -0.09 0.01 0.07 -0.00 0.02 14 6 0.02 0.03 0.02 0.02 -0.24 0.02 0.09 0.09 0.03 15 6 0.01 -0.00 0.00 0.05 -0.07 0.06 -0.01 0.02 -0.00 16 6 -0.02 0.00 0.02 0.02 -0.05 0.02 0.02 -0.02 -0.03 17 6 -0.01 0.01 0.01 0.03 -0.04 0.01 -0.01 -0.03 -0.03 18 6 0.00 0.01 -0.01 0.05 -0.06 0.01 -0.02 -0.03 -0.04 19 6 -0.01 0.02 -0.01 0.02 -0.12 0.04 -0.04 -0.01 -0.03 20 6 -0.01 0.00 -0.02 0.05 -0.05 0.06 -0.04 -0.01 -0.02 21 6 0.09 0.01 -0.01 0.20 -0.12 0.01 0.33 0.01 0.12 22 6 0.05 -0.15 -0.16 -0.02 0.04 0.01 -0.00 0.00 0.00 23 6 0.08 -0.06 -0.12 0.04 0.02 -0.03 0.08 -0.01 0.03 24 6 0.02 -0.02 -0.12 -0.04 0.01 -0.02 -0.06 -0.01 -0.01 25 6 0.01 0.14 -0.10 -0.00 -0.03 0.01 -0.01 0.01 -0.00 26 6 0.02 0.15 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.02 0.01 0.01 0.02 0.02 -0.00 -0.00 28 6 -0.05 -0.00 0.16 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.01 30 6 -0.02 0.14 0.09 0.03 -0.03 0.00 0.03 0.02 0.01 31 6 -0.06 -0.02 0.21 -0.03 0.02 -0.01 -0.04 -0.01 -0.01 32 1 0.02 0.00 0.02 0.04 -0.14 -0.06 0.06 0.04 0.09 33 1 -0.02 0.02 0.03 -0.08 0.18 0.21 -0.10 -0.02 0.01 34 1 -0.05 0.00 -0.00 0.02 -0.06 0.03 0.07 -0.02 -0.04 35 1 0.02 -0.00 -0.04 0.07 -0.05 0.01 -0.00 -0.04 -0.07 36 1 0.13 -0.01 0.13 0.48 -0.12 -0.09 0.65 -0.01 0.24 37 1 0.12 -0.05 -0.09 0.12 0.01 -0.03 0.23 -0.02 0.07 38 1 0.03 0.16 -0.12 0.03 -0.02 0.05 0.04 0.01 -0.01 39 1 0.05 -0.09 -0.12 0.01 0.03 0.03 0.04 -0.00 -0.00 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.04 0.02 0.00 0.02 41 1 -0.05 0.27 0.19 0.05 -0.05 -0.00 0.05 0.02 0.02 42 1 0.02 -0.00 0.01 -0.16 -0.08 0.20 0.18 -0.03 0.02 43 1 0.02 -0.01 -0.01 0.08 -0.13 -0.10 0.04 -0.08 -0.03 25 26 27 A A A Frequencies -- 367.0529 380.4171 395.3975 Red. masses -- 7.7827 2.9129 2.0335 Frc consts -- 0.6178 0.2484 0.1873 IR Inten -- 2.9856 18.5902 1.5178 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.01 -0.00 2 9 0.07 -0.02 -0.18 -0.07 0.13 -0.07 0.01 -0.03 0.01 3 9 -0.07 0.05 0.19 0.01 0.07 -0.01 0.02 0.02 0.01 4 8 -0.00 0.02 0.01 -0.03 0.09 -0.07 -0.06 -0.05 0.01 5 1 -0.01 0.04 0.06 -0.15 0.11 0.77 -0.04 -0.02 -0.16 6 7 0.01 -0.00 0.02 0.00 0.01 -0.03 -0.01 0.02 -0.04 7 7 -0.02 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.04 0.07 8 7 -0.03 0.01 -0.01 0.01 -0.04 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.03 -0.02 -0.01 -0.02 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 11 6 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.03 12 6 -0.02 0.01 0.01 0.02 -0.03 -0.03 0.03 -0.06 -0.03 13 6 0.03 -0.02 0.01 -0.01 0.06 -0.01 -0.09 0.15 -0.06 14 6 0.02 0.01 0.00 0.00 0.06 0.01 -0.03 -0.05 -0.01 15 6 0.11 0.03 -0.11 -0.00 -0.01 0.04 -0.01 -0.01 0.01 16 6 -0.11 0.01 0.07 0.04 -0.12 0.04 0.02 0.01 -0.04 17 6 -0.23 -0.03 0.13 0.05 -0.12 0.02 -0.01 0.01 -0.01 18 6 -0.25 -0.04 0.23 0.06 -0.13 0.06 -0.02 0.01 0.02 19 6 0.25 -0.06 -0.24 0.03 -0.09 0.02 0.04 -0.01 -0.01 20 6 0.28 0.00 -0.21 0.02 -0.02 0.06 0.03 -0.01 0.00 21 6 0.02 0.01 -0.00 -0.08 0.05 -0.01 0.08 -0.03 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 -0.01 -0.02 -0.00 0.02 0.00 -0.00 24 6 -0.00 0.00 0.00 0.04 -0.02 -0.00 -0.02 0.00 -0.01 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 0.01 0.00 0.01 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 -0.01 32 1 0.02 -0.01 0.00 -0.02 0.04 0.01 -0.06 0.09 0.05 33 1 -0.03 0.02 0.02 0.03 -0.05 -0.06 0.06 -0.09 -0.09 34 1 -0.10 0.01 0.11 0.12 -0.12 0.14 0.04 0.01 -0.08 35 1 -0.41 0.03 0.46 0.02 -0.16 0.08 -0.03 0.04 0.06 36 1 0.01 0.01 0.00 -0.22 0.05 -0.01 0.20 -0.04 0.02 37 1 0.01 0.01 0.01 -0.04 -0.02 -0.02 0.06 0.00 0.01 38 1 -0.00 -0.01 0.01 -0.02 0.02 -0.03 0.01 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.02 -0.02 -0.03 0.03 0.01 0.01 40 1 0.00 -0.00 -0.01 -0.03 0.00 0.02 0.01 0.00 -0.00 41 1 0.01 -0.02 -0.01 -0.04 0.03 0.01 0.03 -0.01 0.00 42 1 0.08 -0.04 0.06 -0.07 0.10 -0.14 -0.41 0.29 -0.42 43 1 0.01 -0.08 -0.03 0.03 0.18 0.06 0.11 0.57 0.15 28 29 30 A A A Frequencies -- 406.6225 437.9332 444.4742 Red. masses -- 2.8835 2.2946 2.9454 Frc consts -- 0.2809 0.2593 0.3428 IR Inten -- 0.1028 8.3506 63.5369 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.01 0.03 -0.05 2 9 -0.00 0.00 -0.00 0.02 -0.03 0.02 -0.05 -0.10 -0.03 3 9 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.08 0.02 0.06 4 8 0.00 0.00 -0.00 0.02 -0.03 0.06 0.08 -0.06 0.02 5 1 0.00 -0.00 0.02 -0.09 -0.05 0.87 -0.01 -0.18 0.83 6 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 7 7 0.00 0.00 -0.00 -0.02 0.01 0.01 0.02 0.01 -0.02 8 7 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 -0.00 9 7 0.00 -0.00 0.00 -0.01 0.05 -0.10 -0.01 -0.05 0.07 10 7 0.00 0.00 -0.00 -0.04 -0.01 0.04 0.02 0.02 -0.01 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.03 0.01 14 6 -0.00 0.00 -0.00 0.03 -0.03 -0.02 -0.03 -0.04 0.04 15 6 0.00 0.00 -0.00 0.02 0.01 -0.04 -0.04 0.03 0.01 16 6 -0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.01 0.09 -0.08 17 6 0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.05 0.04 -0.11 18 6 0.00 -0.00 0.00 -0.02 0.05 -0.03 -0.05 0.06 -0.04 19 6 -0.00 0.00 0.00 -0.03 0.03 0.01 0.00 -0.05 0.01 20 6 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.04 0.06 21 6 -0.01 0.00 -0.00 0.06 0.00 -0.06 -0.00 -0.01 0.04 22 6 0.01 -0.00 0.00 -0.01 0.01 -0.07 0.01 0.01 0.06 23 6 -0.00 -0.00 -0.00 -0.04 0.07 -0.01 0.05 -0.08 0.00 24 6 -0.01 -0.00 -0.00 0.04 0.06 -0.05 -0.02 -0.08 0.04 25 6 0.01 0.00 0.00 0.08 -0.06 0.01 -0.05 0.05 -0.02 26 6 -0.20 -0.02 -0.05 -0.01 -0.05 0.03 0.01 0.05 -0.04 27 6 0.20 0.02 0.04 -0.05 -0.00 0.02 0.04 0.01 -0.03 28 6 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.02 -0.01 -0.01 29 6 -0.20 -0.02 -0.05 -0.03 -0.05 -0.03 0.02 0.04 0.03 30 6 0.20 0.02 0.05 0.00 -0.09 -0.01 -0.01 0.07 -0.00 31 6 -0.00 -0.00 -0.00 0.06 0.07 0.03 -0.05 -0.06 -0.00 32 1 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.01 -0.02 -0.02 33 1 -0.00 0.00 0.00 -0.03 0.01 0.02 0.02 0.02 0.01 34 1 -0.00 -0.00 0.01 -0.06 0.03 0.08 0.01 0.09 0.02 35 1 0.00 -0.00 -0.00 -0.02 0.06 -0.02 -0.04 0.16 0.04 36 1 -0.02 0.00 -0.00 0.08 -0.00 -0.06 -0.02 -0.00 0.00 37 1 0.03 -0.00 0.00 -0.06 0.12 0.04 0.10 -0.13 -0.05 38 1 -0.46 -0.05 -0.10 -0.07 -0.06 0.07 0.05 0.06 -0.08 39 1 0.42 0.04 0.09 -0.11 0.01 0.01 0.08 -0.01 -0.04 40 1 -0.45 -0.05 -0.10 -0.08 -0.04 -0.11 0.06 0.03 0.09 41 1 0.43 0.05 0.10 -0.04 -0.10 -0.03 0.02 0.10 0.03 42 1 0.01 -0.01 0.01 -0.07 0.03 -0.05 -0.03 -0.04 0.05 43 1 -0.01 -0.02 -0.00 0.04 0.07 0.00 -0.04 -0.06 -0.01 31 32 33 A A A Frequencies -- 451.6181 459.1068 482.5993 Red. masses -- 5.2707 5.6676 5.3082 Frc consts -- 0.6334 0.7038 0.7284 IR Inten -- 67.8887 0.8867 9.9405 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.03 0.06 0.04 -0.04 0.01 0.02 -0.01 2 9 -0.16 -0.12 -0.14 0.02 0.02 0.02 0.01 -0.03 -0.01 3 9 0.18 0.11 0.12 -0.04 -0.03 -0.03 -0.02 0.03 0.03 4 8 -0.00 0.05 0.02 -0.00 -0.03 -0.03 -0.07 0.02 -0.03 5 1 0.10 0.07 -0.73 0.01 -0.02 -0.10 -0.10 0.15 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 7 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.03 -0.01 0.00 8 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.01 0.04 -0.06 -0.10 -0.06 0.07 -0.03 -0.05 0.06 10 7 -0.04 -0.01 0.01 -0.10 -0.00 -0.07 -0.01 0.00 -0.04 11 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.01 13 6 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.06 0.05 0.00 14 6 -0.00 0.05 -0.02 -0.00 -0.03 0.06 0.06 -0.01 -0.00 15 6 -0.04 0.07 0.02 -0.04 -0.01 0.06 0.24 -0.06 -0.21 16 6 -0.04 0.06 -0.04 0.05 0.01 -0.04 -0.16 0.02 0.10 17 6 -0.10 -0.09 -0.14 0.01 0.03 0.01 -0.03 0.03 -0.00 18 6 0.05 -0.07 -0.03 -0.06 0.03 0.02 0.09 0.03 -0.11 19 6 -0.01 -0.12 0.10 0.05 0.01 -0.08 -0.21 -0.05 0.25 20 6 0.05 0.07 0.18 -0.04 -0.02 -0.02 0.18 -0.07 -0.12 21 6 0.02 0.01 -0.02 0.05 -0.03 0.09 -0.01 0.01 0.01 22 6 -0.03 -0.01 -0.05 -0.12 -0.00 0.05 -0.01 0.02 0.03 23 6 -0.06 0.06 -0.01 -0.13 -0.08 -0.04 -0.02 -0.07 0.01 24 6 0.03 0.05 -0.03 0.05 -0.08 0.08 -0.01 -0.06 0.05 25 6 0.09 -0.03 0.02 0.27 0.10 0.07 0.03 0.04 0.03 26 6 -0.00 -0.03 0.02 0.02 0.06 -0.03 0.01 0.03 -0.00 27 6 -0.06 -0.01 0.01 -0.16 -0.01 -0.07 -0.02 -0.00 -0.01 28 6 0.03 0.01 0.01 0.09 -0.00 0.01 0.01 -0.01 -0.01 29 6 -0.05 -0.03 -0.03 -0.18 0.03 -0.01 -0.03 0.03 0.01 30 6 0.01 -0.05 -0.00 0.01 0.10 0.01 0.00 0.06 0.01 31 6 0.09 0.05 0.02 0.28 -0.05 0.06 0.05 -0.05 -0.00 32 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.02 0.01 33 1 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.04 -0.02 -0.02 34 1 0.04 0.05 -0.02 0.09 0.01 -0.12 -0.46 0.02 0.26 35 1 0.16 0.07 -0.05 -0.12 0.02 0.08 0.28 0.07 -0.28 36 1 0.06 0.00 0.04 0.17 -0.03 0.09 -0.06 0.02 -0.01 37 1 -0.12 0.10 0.03 -0.19 -0.14 -0.14 -0.01 -0.11 -0.05 38 1 -0.06 -0.05 0.04 -0.12 0.05 -0.12 -0.00 0.04 -0.04 39 1 -0.13 -0.00 0.00 -0.39 -0.06 -0.13 -0.05 -0.01 -0.02 40 1 -0.12 -0.03 -0.08 -0.43 -0.00 -0.00 -0.07 0.02 0.05 41 1 -0.04 -0.07 -0.02 -0.16 0.10 -0.01 -0.02 0.06 0.01 42 1 0.11 -0.04 0.05 -0.04 0.01 -0.01 -0.06 0.11 -0.13 43 1 -0.06 -0.09 -0.02 0.03 0.03 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 536.1657 539.2266 552.7622 Red. masses -- 6.3766 8.0520 6.3821 Frc consts -- 1.0800 1.3794 1.1489 IR Inten -- 317.8770 38.0701 9.7536 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.02 0.16 0.13 -0.08 -0.03 -0.01 2 9 -0.05 0.05 -0.05 -0.03 0.04 -0.02 0.02 0.00 0.03 3 9 0.09 -0.06 0.09 0.05 -0.04 0.06 -0.01 0.04 0.00 4 8 0.04 -0.10 0.06 0.01 -0.05 0.03 0.07 0.02 -0.01 5 1 0.07 -0.24 0.06 0.05 -0.12 -0.17 0.12 -0.19 -0.04 6 7 -0.01 -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 0.04 0.00 0.00 8 7 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.02 -0.01 0.01 0.01 -0.07 0.04 -0.15 0.01 -0.03 10 7 0.04 -0.05 -0.13 -0.07 0.11 0.24 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.01 13 6 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 -0.16 -0.04 -0.03 14 6 -0.07 -0.03 -0.06 -0.04 -0.02 -0.02 -0.14 0.05 -0.06 15 6 0.01 0.17 -0.10 0.01 0.10 -0.05 -0.04 -0.02 -0.04 16 6 0.04 -0.06 0.10 0.02 -0.03 0.07 -0.01 -0.05 -0.01 17 6 0.07 -0.15 0.02 0.05 -0.09 0.00 0.04 -0.01 -0.01 18 6 0.03 -0.16 0.01 0.01 -0.10 0.00 0.04 -0.02 0.05 19 6 -0.15 0.27 -0.04 -0.10 0.15 -0.02 0.00 0.02 0.05 20 6 -0.01 0.22 -0.13 0.01 0.13 -0.09 0.06 -0.01 -0.04 21 6 0.04 -0.08 -0.03 0.02 -0.05 -0.01 0.02 0.07 0.01 22 6 -0.04 -0.03 -0.02 -0.06 -0.00 0.01 0.39 0.03 0.10 23 6 -0.00 0.02 -0.03 -0.03 -0.13 0.05 0.11 -0.01 0.03 24 6 -0.02 0.03 0.05 0.01 -0.12 -0.05 -0.18 0.00 -0.05 25 6 -0.03 0.04 0.11 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.11 0.05 0.03 -0.21 0.11 0.01 0.02 27 6 -0.02 -0.02 0.10 0.03 0.05 -0.20 -0.09 -0.01 -0.02 28 6 0.01 -0.02 -0.04 -0.02 0.03 0.06 -0.12 -0.01 -0.02 29 6 -0.02 0.07 0.06 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.03 0.07 0.08 0.05 -0.10 -0.15 0.10 0.00 0.02 31 6 0.03 -0.03 -0.13 -0.05 0.00 0.25 0.25 0.05 0.06 32 1 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 33 1 0.04 0.01 0.02 0.02 0.00 0.01 0.08 0.01 0.02 34 1 0.11 -0.07 0.32 0.03 -0.04 0.20 -0.09 -0.05 0.06 35 1 -0.04 -0.41 -0.12 -0.05 -0.25 -0.05 0.02 -0.03 0.06 36 1 0.25 -0.09 -0.00 0.18 -0.06 0.02 -0.23 0.09 -0.05 37 1 0.05 0.01 -0.04 -0.00 -0.18 -0.01 0.27 -0.00 0.09 38 1 -0.03 -0.00 0.07 0.04 0.02 -0.14 0.27 0.02 0.06 39 1 -0.05 0.05 0.16 0.07 -0.08 -0.30 -0.01 -0.01 -0.01 40 1 -0.04 0.05 0.15 0.06 -0.08 -0.27 0.01 -0.01 -0.01 41 1 -0.03 0.04 0.06 0.03 -0.05 -0.11 0.25 0.02 0.06 42 1 -0.13 -0.02 -0.00 -0.08 -0.00 -0.01 -0.03 -0.09 0.11 43 1 -0.10 -0.02 -0.01 -0.04 0.01 -0.00 -0.33 -0.18 -0.02 37 38 39 A A A Frequencies -- 560.5119 573.4553 577.6714 Red. masses -- 3.5548 6.7693 3.5960 Frc consts -- 0.6580 1.3116 0.7070 IR Inten -- 30.5810 8.9915 36.1738 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.00 0.01 0.04 -0.01 0.02 0.00 -0.00 2 9 -0.01 -0.01 0.05 -0.02 0.01 0.00 -0.02 -0.00 0.00 3 9 -0.04 0.03 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 4 8 0.06 0.05 -0.03 -0.02 -0.00 -0.00 -0.03 -0.00 0.00 5 1 0.11 -0.14 -0.08 -0.03 0.05 -0.02 -0.05 0.09 -0.02 6 7 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -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 0.03 0.02 0.01 0.04 -0.04 0.01 0.10 0.01 0.01 10 7 0.02 0.01 0.01 -0.03 -0.13 0.06 -0.07 0.01 -0.04 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.01 0.04 0.01 0.02 0.08 0.02 0.01 14 6 -0.10 0.05 -0.01 0.03 -0.01 0.04 0.06 -0.02 0.03 15 6 -0.07 -0.03 0.02 0.00 0.01 0.03 -0.01 0.01 0.05 16 6 -0.07 -0.02 0.01 -0.01 0.03 0.03 -0.03 0.03 0.03 17 6 0.20 0.01 -0.18 0.06 -0.00 -0.06 0.10 0.00 -0.10 18 6 -0.00 0.01 0.07 -0.03 -0.00 -0.01 -0.04 0.01 0.00 19 6 -0.00 -0.03 0.07 -0.02 -0.02 -0.01 -0.00 -0.01 -0.03 20 6 0.13 -0.05 -0.09 0.01 0.01 -0.02 -0.00 0.01 -0.01 21 6 0.06 0.07 0.05 -0.02 -0.04 0.02 -0.02 -0.03 -0.02 22 6 -0.12 0.04 -0.03 -0.05 -0.05 0.00 -0.13 -0.02 -0.04 23 6 -0.03 0.02 -0.01 0.00 -0.03 0.01 0.01 0.02 0.00 24 6 0.04 0.01 0.00 0.00 -0.02 0.01 0.02 0.01 0.00 25 6 0.02 -0.00 -0.00 -0.05 0.11 -0.07 -0.16 -0.04 -0.02 26 6 -0.03 -0.01 -0.01 0.01 0.10 -0.04 0.04 -0.02 0.03 27 6 0.02 0.00 -0.00 -0.01 -0.20 0.10 -0.01 0.04 -0.01 28 6 0.05 0.01 0.01 -0.06 -0.16 0.05 -0.20 0.01 -0.06 29 6 0.02 -0.00 0.00 0.00 -0.23 0.04 -0.02 0.05 -0.01 30 6 -0.03 -0.01 -0.01 0.02 0.09 -0.05 0.05 -0.02 0.03 31 6 -0.08 -0.00 -0.01 0.06 0.50 -0.16 0.22 -0.08 0.08 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.02 0.00 0.01 33 1 0.08 0.00 0.01 -0.02 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.41 -0.02 0.23 -0.09 0.03 0.09 -0.15 0.03 0.12 35 1 -0.30 0.02 0.40 -0.14 -0.02 0.09 -0.21 -0.01 0.19 36 1 0.33 0.05 0.13 -0.02 -0.05 0.05 0.06 -0.04 0.00 37 1 -0.04 0.04 0.02 -0.01 -0.06 -0.03 -0.06 0.03 -0.00 38 1 -0.10 -0.01 -0.02 0.17 0.15 -0.20 0.40 0.01 0.15 39 1 -0.03 -0.01 -0.02 0.14 -0.33 0.01 0.32 0.11 0.09 40 1 -0.03 -0.01 -0.02 0.07 -0.25 0.23 0.31 0.09 0.03 41 1 -0.10 -0.01 -0.02 0.09 0.25 0.09 0.41 -0.02 0.08 42 1 -0.00 -0.08 0.10 0.01 0.03 -0.02 0.03 0.04 -0.04 43 1 -0.27 -0.16 -0.02 0.09 0.05 0.01 0.15 0.07 0.01 40 41 42 A A A Frequencies -- 585.6860 597.4430 631.0373 Red. masses -- 3.6836 8.2643 8.5269 Frc consts -- 0.7445 1.7380 2.0006 IR Inten -- 54.2176 22.3329 446.0949 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.01 0.15 0.09 -0.00 -0.18 -0.03 2 9 -0.04 0.01 0.00 -0.00 -0.10 0.00 -0.09 -0.14 -0.09 3 9 -0.00 -0.03 0.02 -0.04 0.08 -0.06 -0.03 0.03 -0.05 4 8 -0.06 -0.02 0.01 -0.00 0.06 0.08 -0.05 -0.10 -0.05 5 1 -0.08 0.15 -0.12 -0.01 0.08 0.13 -0.09 0.06 0.02 6 7 0.02 0.01 0.02 0.00 0.02 0.06 0.06 0.00 0.01 7 7 -0.04 -0.00 0.00 -0.05 0.01 0.04 -0.09 -0.00 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.08 0.01 0.02 9 7 -0.07 -0.03 -0.06 0.04 -0.21 -0.08 -0.06 0.14 0.18 10 7 0.03 0.01 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.01 0.01 -0.00 0.02 0.06 0.02 -0.00 -0.01 12 6 -0.04 -0.00 -0.00 -0.05 -0.01 0.04 -0.09 -0.00 -0.03 13 6 0.13 0.02 0.01 0.04 -0.02 -0.11 0.15 0.02 0.06 14 6 0.10 -0.03 0.02 0.04 0.05 -0.23 0.08 -0.08 0.03 15 6 -0.02 0.02 0.09 -0.09 -0.07 -0.11 -0.02 -0.04 -0.05 16 6 -0.04 0.05 0.07 -0.10 -0.13 -0.09 -0.07 -0.11 -0.04 17 6 0.18 -0.01 -0.17 0.01 -0.01 -0.04 0.01 -0.05 -0.07 18 6 -0.07 -0.01 0.01 0.14 0.05 0.18 0.13 0.04 0.18 19 6 -0.01 -0.01 -0.05 0.18 0.16 0.06 0.12 0.37 0.04 20 6 -0.00 0.03 -0.02 -0.08 -0.03 0.11 -0.08 0.04 0.01 21 6 -0.05 -0.07 -0.04 0.09 0.04 -0.21 -0.03 0.10 0.04 22 6 0.21 -0.08 0.04 -0.01 -0.04 -0.18 0.00 0.25 0.15 23 6 0.02 0.01 0.02 -0.03 -0.15 0.08 0.02 -0.00 -0.06 24 6 -0.04 -0.00 -0.01 -0.01 -0.13 0.02 -0.01 0.01 0.04 25 6 0.07 -0.00 0.03 -0.02 0.04 0.03 0.01 0.01 -0.02 26 6 -0.01 -0.01 0.02 -0.02 0.06 0.08 0.02 -0.00 -0.07 27 6 -0.01 0.01 0.01 -0.02 -0.01 0.09 0.01 -0.01 -0.07 28 6 0.09 0.02 0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.00 29 6 -0.00 0.02 0.00 -0.01 0.02 0.04 0.01 -0.03 -0.03 30 6 -0.02 -0.01 0.01 -0.01 0.06 0.02 0.01 0.01 -0.04 31 6 -0.07 -0.05 -0.02 0.02 -0.04 -0.05 -0.02 0.06 0.03 32 1 0.03 0.01 0.02 0.02 0.01 0.06 0.02 -0.00 -0.01 33 1 -0.10 -0.01 -0.01 -0.11 0.01 0.05 -0.28 -0.01 -0.08 34 1 -0.26 0.05 0.23 -0.14 -0.13 -0.10 -0.14 -0.11 0.02 35 1 -0.37 -0.05 0.31 0.08 0.12 0.30 0.07 0.03 0.23 36 1 -0.38 -0.05 -0.11 0.23 0.03 -0.12 -0.02 0.14 -0.20 37 1 0.04 -0.01 -0.00 0.02 -0.26 -0.06 -0.02 0.06 0.01 38 1 -0.17 -0.03 -0.00 -0.01 0.06 0.05 0.02 0.00 -0.10 39 1 -0.18 0.02 -0.01 -0.02 0.01 0.11 0.01 -0.06 -0.11 40 1 -0.15 0.01 -0.04 -0.02 0.00 0.11 -0.01 -0.03 -0.04 41 1 -0.16 -0.04 -0.03 -0.01 0.07 0.03 -0.01 0.02 -0.03 42 1 0.05 0.06 -0.07 0.13 -0.05 -0.04 -0.01 0.08 -0.05 43 1 0.23 0.11 0.02 -0.10 -0.11 -0.08 0.31 0.17 0.08 43 44 45 A A A Frequencies -- 647.4419 657.1092 661.3501 Red. masses -- 6.6873 3.9518 7.0871 Frc consts -- 1.6516 1.0054 1.8263 IR Inten -- 308.1326 49.2951 39.5099 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.10 0.05 0.00 0.01 0.00 -0.01 -0.02 0.03 2 9 0.05 0.09 0.05 0.03 0.03 0.03 0.02 0.03 0.02 3 9 0.07 -0.02 0.06 0.01 0.01 0.02 0.02 -0.00 0.02 4 8 -0.01 -0.09 -0.01 0.02 0.01 0.01 -0.01 -0.03 0.00 5 1 0.01 -0.07 -0.22 0.04 -0.10 0.03 -0.01 -0.00 -0.06 6 7 0.00 0.01 0.05 0.15 -0.00 -0.00 -0.04 0.01 0.02 7 7 -0.04 0.02 0.02 -0.17 -0.02 -0.08 0.02 0.01 0.03 8 7 0.04 0.00 -0.01 0.28 0.02 0.09 -0.05 -0.01 -0.03 9 7 -0.05 -0.00 0.05 0.05 -0.01 -0.00 0.03 -0.05 0.05 10 7 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.05 0.01 11 6 -0.00 0.01 0.04 0.02 -0.01 -0.03 -0.00 0.01 0.03 12 6 -0.04 0.00 0.03 -0.20 -0.01 -0.08 0.03 0.00 0.03 13 6 -0.01 -0.03 -0.10 -0.04 0.02 0.08 0.01 -0.02 -0.07 14 6 0.04 -0.05 -0.11 -0.07 0.02 -0.03 0.04 -0.02 -0.05 15 6 0.04 0.03 0.01 -0.03 0.01 -0.00 0.03 0.00 -0.02 16 6 0.01 0.07 0.06 0.01 0.00 -0.01 -0.01 0.02 0.02 17 6 0.05 0.01 -0.01 -0.00 0.01 0.02 0.02 0.00 -0.01 18 6 -0.12 -0.05 -0.10 -0.02 -0.01 -0.03 -0.04 -0.02 -0.03 19 6 -0.04 -0.18 -0.11 -0.02 -0.07 -0.00 0.00 -0.06 -0.05 20 6 -0.07 0.03 0.07 0.02 -0.00 -0.01 -0.05 0.01 0.05 21 6 0.05 0.26 -0.17 0.01 -0.01 0.00 0.01 0.10 -0.08 22 6 0.03 0.30 -0.06 -0.03 -0.02 -0.02 -0.02 0.11 -0.03 23 6 -0.01 -0.11 0.02 0.00 -0.00 0.01 0.01 -0.10 0.02 24 6 0.05 -0.10 0.03 -0.07 0.00 -0.02 -0.05 -0.06 -0.00 25 6 -0.01 0.04 -0.02 0.01 -0.01 0.00 0.01 -0.07 0.02 26 6 -0.04 0.13 0.06 0.02 -0.03 -0.01 0.08 -0.24 -0.18 27 6 -0.02 -0.02 0.11 -0.01 0.00 -0.03 0.05 0.03 -0.28 28 6 -0.01 -0.04 0.01 0.02 0.01 0.00 0.02 0.07 -0.02 29 6 0.02 -0.07 -0.05 -0.02 0.02 0.02 -0.08 0.21 0.20 30 6 0.01 0.06 -0.11 0.01 -0.01 0.04 -0.05 -0.06 0.32 31 6 0.00 -0.08 0.02 -0.00 0.02 -0.01 -0.01 0.24 -0.10 32 1 0.01 -0.00 0.03 -0.03 -0.01 -0.04 0.02 0.00 0.03 33 1 -0.11 0.02 0.05 -0.73 -0.05 -0.23 0.13 0.02 0.08 34 1 -0.00 0.07 0.07 0.03 0.00 -0.01 -0.04 0.02 0.04 35 1 -0.22 -0.11 -0.04 0.00 -0.02 -0.05 -0.09 -0.03 0.01 36 1 0.11 0.29 -0.42 0.15 -0.02 0.07 0.07 0.11 -0.16 37 1 -0.15 -0.10 -0.00 0.17 -0.02 0.04 0.08 -0.14 -0.02 38 1 0.00 0.14 0.02 -0.02 -0.03 -0.01 0.03 -0.25 -0.12 39 1 0.02 -0.05 0.09 -0.07 0.01 -0.03 -0.01 0.07 -0.26 40 1 0.04 -0.08 0.01 -0.07 0.02 0.00 -0.11 0.21 0.15 41 1 0.02 0.10 -0.08 -0.03 -0.02 0.03 -0.08 -0.09 0.29 42 1 -0.09 -0.01 -0.12 -0.03 0.01 0.16 -0.01 -0.01 -0.09 43 1 0.02 0.05 -0.05 -0.17 -0.01 0.15 0.04 0.01 -0.06 46 47 48 A A A Frequencies -- 669.3326 689.4298 705.8562 Red. masses -- 3.4233 3.5180 5.1319 Frc consts -- 0.9036 0.9852 1.5065 IR Inten -- 2.8911 27.6115 46.9271 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 -0.01 -0.03 0.03 0.01 6 7 0.03 0.00 0.01 0.24 0.02 0.07 -0.00 0.01 0.03 7 7 -0.02 -0.00 -0.01 0.22 0.02 0.06 -0.01 0.01 0.02 8 7 0.05 0.00 0.01 -0.08 -0.01 -0.03 0.01 -0.00 -0.02 9 7 -0.20 -0.02 -0.06 0.01 -0.00 0.00 0.04 -0.03 -0.01 10 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.26 -0.01 -0.06 -0.01 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.10 -0.00 -0.02 -0.01 -0.01 0.02 13 6 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.07 -0.01 -0.07 14 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.05 -0.03 0.01 15 6 -0.03 0.00 0.01 0.01 -0.00 0.00 -0.23 0.01 0.29 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.07 0.02 -0.02 17 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.07 -0.00 0.05 18 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.07 0.02 -0.06 19 6 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.11 0.06 0.11 20 6 0.03 0.00 -0.03 -0.01 -0.00 0.01 0.26 -0.04 -0.25 21 6 0.05 -0.00 0.03 -0.00 0.00 -0.00 -0.01 0.08 -0.06 22 6 0.09 -0.02 0.02 -0.00 0.00 -0.00 -0.01 0.06 -0.05 23 6 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.04 0.00 24 6 0.32 -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 -0.00 -0.01 26 6 -0.08 -0.04 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 27 6 0.06 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 0.01 28 6 -0.08 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 6 0.04 0.03 0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.02 30 6 -0.08 -0.01 0.02 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 -0.03 -0.00 -0.01 -0.80 -0.05 -0.19 -0.00 0.00 0.02 33 1 -0.14 -0.01 -0.03 -0.31 -0.01 -0.05 -0.03 0.01 0.04 34 1 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.61 0.02 -0.40 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.01 0.05 0.03 -0.03 36 1 -0.17 0.01 -0.01 -0.02 0.00 -0.01 -0.13 0.10 -0.17 37 1 -0.68 0.01 -0.19 0.02 -0.00 0.00 0.04 -0.05 -0.00 38 1 0.11 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 39 1 0.33 0.04 0.04 -0.01 -0.00 -0.00 -0.05 0.01 0.00 40 1 0.29 0.06 0.09 -0.01 -0.00 -0.00 -0.05 0.00 0.01 41 1 0.09 0.00 0.06 -0.00 0.00 -0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.02 0.00 -0.01 -0.06 0.08 -0.01 -0.08 43 1 -0.07 -0.02 0.01 0.02 0.00 -0.02 0.10 0.00 -0.08 49 50 51 A A A Frequencies -- 738.8210 742.6435 755.3311 Red. masses -- 6.3707 2.8747 6.7177 Frc consts -- 2.0489 0.9341 2.2581 IR Inten -- 75.8808 5.1825 39.3459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.06 -0.00 0.01 0.01 0.01 -0.01 -0.03 2 9 -0.08 -0.05 -0.09 -0.01 -0.01 -0.01 -0.09 -0.05 -0.10 3 9 -0.09 -0.08 -0.08 -0.01 -0.01 -0.01 -0.17 -0.15 -0.15 4 8 0.00 -0.08 -0.07 0.00 -0.00 -0.01 0.02 0.04 0.04 5 1 0.01 -0.12 -0.10 0.00 -0.01 -0.01 0.05 -0.04 -0.01 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.08 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.04 8 7 -0.07 0.02 0.07 -0.00 0.00 0.01 0.12 -0.01 -0.04 9 7 0.03 -0.10 -0.13 -0.01 -0.01 -0.02 0.00 0.04 0.06 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.03 11 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 -0.01 0.03 0.06 12 6 0.03 0.04 -0.07 0.00 0.00 -0.01 -0.02 -0.02 0.05 13 6 -0.11 0.03 0.29 -0.03 -0.00 0.02 -0.11 -0.08 -0.26 14 6 -0.02 -0.05 0.15 -0.00 -0.00 0.01 -0.00 0.03 -0.10 15 6 0.15 0.04 0.06 0.03 0.01 0.00 0.18 0.13 0.06 16 6 0.07 0.13 0.09 0.01 0.02 0.01 0.12 0.26 0.14 17 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 18 6 0.05 0.01 0.05 0.01 0.00 0.01 0.09 -0.03 0.10 19 6 0.04 0.04 0.03 0.01 0.00 0.00 0.08 -0.07 0.07 20 6 -0.01 -0.00 0.03 -0.00 0.00 0.01 0.04 0.01 0.08 21 6 0.01 0.22 0.00 0.02 0.02 0.01 -0.00 -0.08 -0.01 22 6 0.06 0.03 -0.12 -0.02 -0.00 -0.02 -0.03 -0.00 0.04 23 6 -0.02 -0.05 -0.00 0.08 -0.00 0.02 -0.01 0.02 0.01 24 6 0.02 -0.04 -0.09 0.05 -0.00 0.00 -0.03 0.01 0.04 25 6 0.06 -0.01 -0.03 -0.21 -0.02 -0.05 0.01 0.01 0.03 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.03 -0.01 27 6 0.02 0.05 0.04 -0.12 -0.01 -0.02 0.02 -0.03 -0.01 28 6 -0.06 0.01 0.01 0.22 0.02 0.05 -0.01 -0.01 -0.02 29 6 0.02 -0.01 0.06 -0.11 -0.01 -0.02 0.01 0.01 -0.03 30 6 -0.04 -0.04 0.06 0.11 0.01 0.03 -0.00 0.02 -0.03 31 6 0.03 -0.02 -0.04 -0.06 -0.01 -0.02 -0.00 0.01 0.02 32 1 0.00 -0.02 -0.09 0.00 -0.00 -0.01 0.02 -0.00 0.06 33 1 0.11 -0.01 -0.13 0.00 -0.00 -0.01 -0.18 0.02 0.09 34 1 0.12 0.13 0.18 0.00 0.02 0.04 0.23 0.26 0.35 35 1 0.06 0.07 0.09 0.02 0.01 0.01 0.15 0.12 0.16 36 1 0.19 0.22 -0.00 -0.03 0.02 0.00 -0.18 -0.08 0.00 37 1 0.12 -0.07 0.01 -0.63 0.02 -0.17 0.07 0.02 0.03 38 1 -0.11 0.03 0.09 0.36 0.04 0.09 -0.02 -0.03 -0.06 39 1 0.06 0.06 0.05 -0.26 -0.02 -0.05 0.02 -0.02 -0.01 40 1 0.07 -0.00 0.06 -0.29 -0.03 -0.06 0.02 0.01 -0.01 41 1 -0.10 0.01 0.09 0.31 0.03 0.08 -0.02 -0.01 -0.07 42 1 -0.28 0.08 0.23 -0.04 0.00 0.02 -0.05 -0.10 -0.20 43 1 0.02 0.16 0.31 -0.02 0.01 0.03 -0.17 -0.08 -0.22 52 53 54 A A A Frequencies -- 785.7193 791.5657 807.3370 Red. masses -- 6.8898 1.7575 3.7104 Frc consts -- 2.5060 0.6488 1.4249 IR Inten -- 10.3187 56.3464 110.9150 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.05 0.02 -0.00 0.00 0.00 0.00 -0.07 -0.07 5 1 0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.07 -0.08 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.06 7 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.03 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.01 0.00 0.00 0.09 -0.01 -0.04 9 7 -0.01 0.15 0.05 -0.04 0.00 -0.01 0.04 -0.09 -0.06 10 7 0.05 -0.07 -0.17 0.01 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.01 0.01 -0.03 -0.10 -0.19 14 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.13 15 6 -0.00 0.01 -0.02 -0.00 0.01 0.00 0.06 -0.07 0.02 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.05 -0.06 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 18 6 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.06 0.03 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.03 20 6 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.05 -0.02 -0.01 21 6 -0.02 -0.13 0.03 -0.01 -0.01 -0.02 0.01 0.20 0.17 22 6 -0.02 0.03 0.09 0.04 0.01 0.01 -0.03 -0.09 -0.04 23 6 -0.01 -0.09 -0.07 -0.17 0.00 -0.04 -0.03 0.06 0.01 24 6 0.05 -0.05 -0.12 0.13 -0.00 0.04 0.01 0.03 -0.01 25 6 0.04 -0.07 -0.19 -0.08 -0.01 -0.01 -0.01 -0.00 -0.01 26 6 -0.03 0.31 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 27 6 -0.02 0.25 -0.02 -0.04 -0.01 -0.01 -0.01 0.02 0.00 28 6 -0.03 0.04 0.12 0.07 0.01 0.01 0.01 0.01 0.01 29 6 -0.01 -0.20 0.14 -0.04 0.00 -0.01 -0.01 -0.02 0.00 30 6 -0.02 -0.21 0.19 0.00 0.01 -0.00 -0.00 -0.03 0.01 31 6 0.03 -0.05 -0.13 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.03 33 1 -0.04 -0.00 0.03 0.01 -0.00 -0.00 -0.19 0.02 0.07 34 1 -0.09 -0.00 0.07 0.04 0.01 -0.02 -0.39 -0.06 0.18 35 1 0.05 -0.00 -0.04 -0.01 0.00 0.02 0.07 -0.02 -0.19 36 1 -0.08 -0.13 0.03 0.09 -0.01 -0.00 -0.45 0.21 0.21 37 1 0.08 -0.02 0.05 0.87 -0.03 0.24 0.21 0.06 0.08 38 1 -0.09 0.27 0.27 0.20 0.02 0.03 0.01 0.01 0.04 39 1 0.01 0.11 -0.15 0.02 -0.00 0.00 -0.00 0.01 -0.00 40 1 0.02 -0.18 -0.03 0.06 0.01 0.02 0.02 -0.01 -0.01 41 1 -0.09 0.05 0.41 0.24 0.02 0.04 0.04 -0.01 0.03 42 1 0.07 -0.03 -0.06 0.01 0.01 0.01 -0.12 -0.07 -0.26 43 1 -0.02 -0.05 -0.09 0.00 0.00 0.01 0.11 0.03 -0.17 55 56 57 A A A Frequencies -- 842.1386 846.0922 853.8203 Red. masses -- 1.5921 1.3517 3.7993 Frc consts -- 0.6652 0.5701 1.6319 IR Inten -- 69.0769 18.1041 434.7644 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 -0.00 -0.00 0.01 0.00 0.00 0.00 0.05 0.03 0.04 3 9 0.01 0.00 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 -0.15 -0.02 5 1 -0.00 0.04 0.01 -0.00 -0.03 0.00 -0.01 -0.28 0.01 6 7 -0.00 0.00 0.01 -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 -0.00 -0.00 -0.02 -0.06 -0.03 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 13 6 -0.05 -0.03 -0.02 0.02 0.01 -0.00 0.18 0.06 -0.03 14 6 0.03 -0.00 0.01 -0.01 0.00 0.00 -0.10 0.06 0.02 15 6 0.05 -0.01 -0.05 -0.01 0.01 -0.01 -0.09 0.11 -0.10 16 6 -0.12 -0.02 0.10 0.00 0.00 -0.01 -0.02 0.05 -0.07 17 6 0.03 0.00 -0.03 -0.01 -0.00 0.00 -0.06 -0.03 0.01 18 6 0.04 0.02 -0.05 0.01 -0.01 0.00 0.10 -0.07 0.02 19 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.08 0.04 20 6 -0.02 0.01 0.01 0.00 0.01 0.00 0.04 0.07 0.03 21 6 0.00 0.03 0.03 -0.01 0.01 -0.00 -0.07 0.11 0.03 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.03 -0.04 0.01 23 6 -0.01 0.03 0.04 0.00 0.00 0.02 -0.02 0.07 0.14 24 6 -0.01 0.01 0.02 -0.03 0.00 -0.00 -0.01 0.02 0.05 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 0.00 0.00 26 6 -0.00 0.02 -0.01 -0.11 -0.01 -0.02 0.02 0.03 -0.01 27 6 -0.00 0.02 -0.02 -0.09 -0.01 -0.02 0.03 0.04 -0.03 28 6 0.00 0.00 0.01 0.04 0.00 0.01 -0.00 0.01 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.01 -0.05 -0.01 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.02 -0.05 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 -0.07 0.01 -0.00 0.00 -0.00 0.00 0.07 -0.01 0.04 34 1 0.66 -0.03 -0.52 -0.03 0.00 0.03 -0.05 0.05 0.10 35 1 -0.31 0.02 0.33 0.01 -0.00 0.01 -0.08 -0.02 0.28 36 1 -0.06 0.03 0.07 0.06 0.01 0.02 0.46 0.07 0.25 37 1 -0.01 0.05 0.06 0.00 0.01 0.04 -0.17 0.14 0.20 38 1 0.02 0.02 0.02 0.63 0.07 0.14 -0.15 0.01 -0.01 39 1 0.03 0.01 -0.02 0.60 0.06 0.13 -0.13 -0.01 -0.10 40 1 0.00 -0.02 -0.02 -0.27 -0.03 -0.07 0.14 -0.03 -0.02 41 1 -0.01 -0.02 0.01 -0.27 -0.03 -0.06 0.12 -0.03 0.05 42 1 -0.10 -0.02 -0.04 0.03 0.00 -0.01 0.31 0.03 -0.07 43 1 0.00 0.03 -0.00 0.01 -0.00 -0.01 0.14 -0.01 -0.06 58 59 60 A A A Frequencies -- 865.2756 867.0460 869.8805 Red. masses -- 1.4656 1.7392 1.6282 Frc consts -- 0.6465 0.7703 0.7259 IR Inten -- 14.7318 35.6747 37.1077 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 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.04 0.00 0.00 0.01 0.00 5 1 0.00 -0.00 0.00 0.01 0.06 -0.03 0.00 0.01 0.00 6 7 0.04 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 8 7 0.05 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 13 6 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.01 -0.00 0.00 14 6 -0.00 -0.00 -0.01 0.04 -0.02 -0.00 0.00 -0.00 -0.00 15 6 0.01 -0.01 0.00 0.01 -0.02 0.03 0.00 -0.00 0.01 16 6 -0.00 -0.00 0.01 0.07 -0.02 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.09 -0.00 0.09 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.11 0.02 -0.13 -0.01 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 21 6 0.01 0.01 0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 22 6 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.00 23 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.03 -0.01 0.01 24 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.07 0.00 -0.02 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 0.01 0.03 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 0.01 0.02 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.01 -0.02 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.13 -0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 33 1 0.94 0.04 0.21 -0.00 0.01 0.00 -0.00 0.00 -0.00 34 1 0.02 -0.00 -0.01 -0.36 -0.02 0.23 -0.00 -0.00 0.00 35 1 -0.01 0.00 -0.00 -0.58 -0.02 0.62 0.01 0.00 -0.02 36 1 -0.07 0.01 -0.00 0.03 -0.02 -0.04 -0.01 -0.00 -0.02 37 1 0.01 0.01 0.01 -0.01 0.00 0.02 -0.09 -0.00 -0.01 38 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.17 0.02 0.04 39 1 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.18 0.02 0.04 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.69 0.07 0.16 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.58 0.06 0.13 42 1 -0.03 -0.00 -0.02 -0.11 -0.01 -0.01 -0.01 -0.00 0.00 43 1 -0.01 0.01 0.02 -0.00 0.03 0.03 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 885.3857 890.5616 899.8311 Red. masses -- 2.4510 2.7843 1.4095 Frc consts -- 1.1320 1.3011 0.6724 IR Inten -- 196.4695 10.7364 8.6904 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.07 0.02 -0.00 -0.07 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 4 8 0.00 0.01 -0.01 0.02 0.11 0.01 -0.00 -0.00 0.00 5 1 0.03 -0.14 0.04 0.04 0.04 0.00 -0.00 0.01 -0.00 6 7 -0.00 0.01 0.03 -0.00 -0.00 0.01 0.04 0.00 0.01 7 7 -0.00 0.02 0.00 0.00 0.02 -0.01 0.03 -0.00 0.01 8 7 0.03 -0.01 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 9 7 -0.02 0.03 -0.03 -0.02 -0.05 0.00 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.18 -0.01 -0.04 12 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 13 6 0.07 -0.02 -0.07 -0.03 -0.07 -0.01 -0.00 0.01 0.00 14 6 -0.09 0.01 0.07 0.01 -0.06 0.02 0.00 0.00 0.00 15 6 0.05 -0.03 0.00 0.04 -0.05 0.07 0.00 -0.00 0.00 16 6 -0.00 -0.01 0.04 0.04 -0.03 0.03 0.00 -0.00 0.00 17 6 0.01 0.01 0.01 0.04 0.01 0.01 -0.00 0.00 0.00 18 6 -0.00 0.03 -0.03 -0.08 0.05 0.00 0.00 0.00 -0.00 19 6 -0.00 0.01 -0.01 -0.00 0.05 -0.01 -0.00 0.00 -0.00 20 6 -0.02 -0.03 0.00 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 21 6 -0.16 -0.00 0.01 -0.12 -0.00 -0.11 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.02 0.05 0.01 0.01 0.00 0.00 -0.00 23 6 0.05 -0.03 -0.17 -0.03 0.04 0.17 -0.00 -0.00 0.00 24 6 0.03 -0.01 -0.08 -0.01 0.02 0.08 -0.00 -0.00 0.00 25 6 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.00 26 6 -0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 -0.00 27 6 -0.01 -0.04 0.05 0.02 0.04 -0.05 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 29 6 -0.01 0.06 0.01 0.01 -0.06 -0.01 0.00 -0.00 -0.00 30 6 -0.01 0.04 -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 0.03 -0.01 0.01 0.00 -0.03 -0.01 0.94 0.06 0.24 33 1 0.04 -0.00 0.05 -0.02 0.01 0.01 -0.14 -0.01 -0.03 34 1 0.12 -0.01 -0.07 -0.03 -0.03 0.04 -0.00 -0.00 0.00 35 1 -0.13 0.01 0.09 0.16 0.03 -0.29 -0.00 0.00 0.00 36 1 0.75 -0.06 0.26 0.74 -0.04 -0.04 0.00 -0.00 -0.01 37 1 -0.03 -0.11 -0.31 -0.17 0.13 0.25 -0.00 0.00 0.01 38 1 0.01 -0.03 -0.01 -0.03 0.03 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.09 -0.03 -0.00 -0.10 -0.00 -0.00 -0.00 40 1 0.01 0.06 0.06 -0.00 -0.06 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.05 -0.01 -0.01 -0.05 0.01 0.00 -0.00 -0.00 42 1 0.08 -0.01 -0.14 -0.18 -0.02 -0.09 0.01 0.00 0.01 43 1 0.10 -0.00 -0.09 0.07 0.07 0.03 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 912.7542 934.2113 970.2838 Red. masses -- 3.8527 5.3223 5.6463 Frc consts -- 1.8911 2.7368 3.1319 IR Inten -- 324.9182 118.8153 13.1777 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.02 0.02 -0.07 0.00 0.00 -0.00 2 9 -0.06 -0.03 -0.06 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.03 0.03 0.03 0.01 0.00 0.00 0.01 0.01 0.00 4 8 -0.04 -0.13 0.00 -0.02 -0.05 -0.01 -0.00 0.01 0.01 5 1 -0.06 -0.10 0.09 -0.01 -0.08 -0.03 0.04 -0.22 0.01 6 7 0.01 -0.00 -0.03 0.00 0.00 0.00 -0.08 0.33 0.23 7 7 -0.00 -0.07 0.04 -0.00 -0.02 0.02 0.05 -0.07 -0.19 8 7 -0.02 0.03 -0.00 0.01 0.01 -0.01 -0.03 -0.17 0.04 9 7 -0.02 -0.06 0.05 0.03 0.24 -0.09 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.05 0.09 -0.24 12 6 0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.01 -0.11 0.15 13 6 0.03 0.21 -0.02 0.01 0.08 -0.04 0.07 -0.06 0.07 14 6 -0.06 0.12 -0.16 -0.04 0.04 0.05 -0.09 0.04 -0.08 15 6 0.12 -0.10 0.11 0.04 -0.03 0.01 0.01 -0.02 0.02 16 6 0.08 -0.03 0.10 0.02 -0.07 0.05 0.02 -0.00 0.02 17 6 0.04 0.03 0.05 0.03 0.01 0.02 0.01 0.01 0.01 18 6 -0.05 0.09 -0.08 -0.03 0.07 -0.03 -0.01 0.02 -0.02 19 6 -0.00 0.05 -0.02 0.00 0.03 -0.01 0.00 0.00 0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 21 6 0.02 0.01 0.00 0.00 -0.01 0.03 0.05 -0.01 0.01 22 6 -0.01 -0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.00 -0.01 23 6 0.01 0.06 -0.03 -0.08 -0.28 0.29 -0.00 -0.01 0.01 24 6 -0.02 0.03 0.07 0.05 -0.05 -0.18 0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.02 -0.03 -0.09 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.07 0.03 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 -0.00 -0.08 0.09 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.12 0.02 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.06 -0.02 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.06 0.08 0.04 -0.03 0.03 0.01 0.14 -0.20 -0.38 33 1 0.03 -0.05 -0.05 0.02 -0.02 -0.00 0.03 -0.39 -0.27 34 1 0.05 -0.02 0.10 0.05 -0.06 0.01 0.04 -0.00 0.04 35 1 -0.18 0.04 0.02 -0.05 0.06 -0.01 -0.04 0.01 0.01 36 1 0.04 0.00 0.09 -0.05 -0.01 0.09 -0.17 -0.00 -0.00 37 1 0.01 0.03 -0.08 -0.16 -0.05 0.62 0.01 -0.01 0.02 38 1 0.00 0.03 -0.02 -0.01 -0.08 0.10 -0.00 0.00 -0.00 39 1 0.02 0.01 -0.06 -0.09 -0.02 0.14 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.05 0.11 0.10 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.00 0.07 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.32 0.22 0.00 0.10 -0.01 0.00 -0.18 43 1 -0.41 -0.31 -0.14 -0.13 -0.13 -0.12 0.05 0.12 0.25 67 68 69 A A A Frequencies -- 980.2425 983.7338 1002.2305 Red. masses -- 1.3427 3.0598 1.3576 Frc consts -- 0.7602 1.7446 0.8034 IR Inten -- 0.5781 121.3039 0.5146 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.12 0.53 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.02 0.11 0.05 -0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.01 -0.14 0.01 -0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.04 0.01 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.02 0.02 -0.07 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.03 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.17 0.10 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.22 -0.03 0.12 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.02 0.03 -0.02 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 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.09 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 24 6 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 25 6 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.01 26 6 0.11 0.01 0.02 -0.00 0.00 0.00 0.04 0.01 0.01 27 6 -0.12 -0.01 -0.03 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 28 6 0.03 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.03 0.00 0.01 -0.00 0.00 -0.00 -0.12 -0.01 -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 -0.05 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.06 -0.11 -0.08 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.07 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.09 -0.01 -0.04 -0.00 0.00 0.00 36 1 0.01 -0.00 0.00 0.30 -0.01 0.02 -0.00 -0.00 -0.01 37 1 -0.02 -0.00 0.00 -0.00 0.01 -0.04 -0.01 -0.00 -0.01 38 1 -0.61 -0.07 -0.13 0.00 0.00 -0.00 -0.18 -0.02 -0.04 39 1 0.68 0.07 0.15 -0.00 -0.00 0.00 0.20 0.02 0.04 40 1 0.19 0.02 0.05 -0.00 0.01 0.01 -0.61 -0.06 -0.14 41 1 -0.21 -0.02 -0.05 0.00 0.00 0.00 0.68 0.06 0.15 42 1 0.00 -0.00 0.00 0.16 -0.04 0.33 0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.31 -0.27 -0.27 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1012.6315 1021.2523 1028.5750 Red. masses -- 3.6522 4.8635 4.1024 Frc consts -- 2.2065 2.9886 2.5571 IR Inten -- 73.5045 717.2670 73.0477 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.01 0.01 0.01 3 9 -0.01 -0.01 -0.01 0.05 0.04 0.04 0.01 0.01 0.01 4 8 -0.00 0.12 -0.00 0.01 0.08 0.00 -0.00 0.02 -0.00 5 1 0.09 -0.28 -0.08 0.04 -0.14 0.13 -0.02 0.09 0.02 6 7 -0.00 0.04 0.01 0.00 0.04 -0.01 -0.01 -0.06 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.16 0.05 0.00 0.30 -0.09 8 7 0.02 0.05 -0.02 0.00 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.09 -0.04 0.00 0.00 -0.01 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.07 0.01 0.03 -0.27 -0.03 13 6 0.07 0.08 -0.07 0.05 0.02 -0.03 -0.02 0.13 0.00 14 6 -0.18 -0.16 0.22 -0.09 -0.09 -0.02 -0.03 -0.05 0.12 15 6 -0.00 0.05 -0.07 0.08 -0.17 0.07 0.03 -0.04 -0.00 16 6 0.02 -0.08 0.05 -0.07 0.29 -0.06 -0.03 0.08 -0.02 17 6 0.03 0.01 0.02 -0.07 -0.02 -0.06 -0.02 -0.00 -0.02 18 6 -0.01 0.07 -0.03 0.07 -0.23 0.06 0.03 -0.07 0.02 19 6 0.01 -0.02 0.01 -0.02 0.13 -0.03 -0.00 0.04 -0.01 20 6 0.00 0.04 0.02 -0.09 -0.14 -0.06 -0.03 -0.03 -0.02 21 6 0.08 -0.07 -0.05 0.01 0.02 0.03 0.03 -0.04 -0.03 22 6 -0.01 0.09 -0.02 -0.00 -0.01 -0.00 -0.00 0.05 -0.01 23 6 0.00 0.06 -0.01 -0.01 -0.03 0.04 -0.00 0.01 0.01 24 6 -0.00 -0.02 0.02 0.01 0.02 -0.02 -0.00 -0.01 0.00 25 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 27 6 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.04 0.15 0.04 -0.02 0.17 0.04 0.02 -0.31 -0.08 33 1 -0.02 0.03 0.02 -0.03 0.11 0.06 0.06 -0.44 -0.25 34 1 0.13 -0.09 0.08 -0.08 0.31 -0.33 -0.02 0.08 -0.13 35 1 -0.06 0.14 0.09 -0.11 -0.55 0.01 -0.05 -0.16 0.03 36 1 -0.24 0.00 -0.58 0.00 0.03 -0.06 -0.05 -0.01 -0.30 37 1 0.02 0.08 0.02 -0.03 0.01 0.11 -0.01 0.04 0.05 38 1 0.01 -0.00 0.01 -0.02 -0.03 0.05 -0.01 -0.02 0.04 39 1 -0.01 0.00 -0.01 -0.00 0.03 0.02 -0.00 0.03 0.00 40 1 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.03 41 1 -0.02 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.03 0.00 42 1 0.19 0.02 0.14 0.01 0.02 0.06 0.25 0.02 0.25 43 1 0.07 -0.18 -0.30 0.05 -0.09 -0.14 -0.26 -0.16 -0.06 73 74 75 A A A Frequencies -- 1032.8358 1084.3584 1142.3961 Red. masses -- 2.8909 2.3321 1.4165 Frc consts -- 1.8169 1.6156 1.0892 IR Inten -- 13.2171 30.4240 8.2232 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.02 0.01 -0.01 -0.14 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.00 -0.01 -0.01 0.02 0.01 -0.07 -0.00 0.01 0.02 15 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 0.01 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 0.00 0.03 0.00 0.01 0.13 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.00 -0.00 0.02 -0.08 -0.08 -0.00 -0.02 0.01 25 6 0.01 -0.01 -0.02 0.04 -0.07 -0.15 -0.01 -0.04 0.05 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.18 0.10 -0.01 -0.02 0.05 0.02 0.02 -0.09 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.05 0.02 29 6 -0.01 0.20 -0.05 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.18 0.09 0.00 0.05 -0.04 0.02 0.00 -0.08 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.01 32 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 34 1 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.01 -0.03 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.00 36 1 -0.00 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.01 37 1 -0.01 0.05 0.03 -0.14 0.61 0.57 -0.01 0.00 0.00 38 1 0.06 0.25 -0.37 -0.06 -0.08 0.27 -0.08 0.02 0.37 39 1 0.07 -0.43 -0.10 -0.01 -0.03 0.05 0.11 -0.29 -0.35 40 1 0.07 0.26 -0.35 -0.06 0.06 0.21 -0.11 -0.03 0.50 41 1 0.05 -0.45 -0.12 -0.02 0.15 0.03 0.12 -0.40 -0.40 42 1 0.01 0.00 0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.01 -0.01 -0.00 -0.02 0.02 0.05 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1150.6858 1156.0532 1158.0925 Red. masses -- 2.5428 1.9560 2.0209 Frc consts -- 1.9837 1.5402 1.5969 IR Inten -- 44.2157 151.4104 70.5178 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.00 -0.00 -0.00 3 9 0.02 0.01 0.01 0.04 0.03 0.04 -0.01 -0.01 -0.01 4 8 0.00 -0.08 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.06 0.20 0.00 0.01 -0.02 -0.05 0.00 -0.01 0.01 6 7 0.01 -0.01 -0.03 -0.00 -0.02 0.01 0.01 -0.12 0.01 7 7 0.00 0.03 -0.03 0.00 -0.01 -0.00 0.01 -0.01 -0.03 8 7 0.00 -0.11 0.07 0.00 0.02 -0.02 0.01 -0.02 -0.05 9 7 0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.00 -0.03 0.00 0.04 -0.01 0.01 0.20 -0.10 12 6 -0.01 0.13 0.02 -0.00 -0.04 0.01 -0.02 -0.11 0.08 13 6 -0.03 -0.04 -0.03 -0.00 -0.00 0.01 -0.01 0.00 0.04 14 6 -0.02 0.17 0.15 0.02 -0.00 -0.00 -0.00 0.00 -0.01 15 6 0.02 -0.00 -0.00 -0.03 0.01 -0.03 0.01 -0.00 0.01 16 6 -0.01 0.02 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.01 17 6 -0.00 0.01 -0.00 -0.06 -0.07 -0.07 0.01 0.01 0.01 18 6 0.03 -0.01 0.03 0.04 0.03 0.04 -0.01 -0.00 -0.01 19 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 20 6 -0.06 -0.05 -0.05 -0.14 -0.09 -0.14 0.03 0.02 0.03 21 6 0.02 -0.10 -0.06 -0.00 0.01 0.01 0.00 -0.00 -0.00 22 6 0.00 0.07 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 23 6 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 0.00 -0.03 -0.02 0.13 0.03 -0.06 0.68 0.10 33 1 -0.06 0.27 0.22 -0.01 -0.01 0.06 -0.13 0.20 0.59 34 1 -0.05 0.03 -0.09 0.34 0.00 0.49 -0.07 -0.00 -0.09 35 1 0.04 0.03 0.06 0.27 0.60 0.25 -0.05 -0.10 -0.05 36 1 0.02 -0.07 -0.34 0.02 0.02 -0.05 -0.01 -0.01 0.02 37 1 -0.01 0.03 0.05 -0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.00 0.01 -0.03 -0.01 -0.00 0.02 0.00 0.00 -0.01 39 1 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 40 1 0.01 -0.00 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.39 -0.08 -0.51 -0.12 0.02 0.10 -0.04 0.01 0.06 43 1 -0.27 0.07 0.26 0.05 -0.02 -0.04 -0.01 0.03 0.07 79 80 81 A A A Frequencies -- 1197.9345 1202.6601 1213.4407 Red. masses -- 4.7298 1.4814 1.6718 Frc consts -- 3.9991 1.2625 1.4504 IR Inten -- 123.9136 5.6011 16.7808 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 0.04 0.03 0.04 -0.00 -0.00 -0.00 0.00 0.02 0.00 4 8 0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 5 1 -0.00 -0.02 0.04 -0.00 0.01 -0.00 -0.02 0.20 -0.06 6 7 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 7 7 -0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 8 7 0.01 0.06 -0.03 -0.00 -0.01 0.01 -0.00 -0.03 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 0.00 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 -0.02 -0.00 0.01 0.00 -0.00 0.02 0.01 13 6 0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.00 14 6 0.03 0.05 0.01 -0.00 -0.01 0.00 0.02 -0.05 0.00 15 6 -0.08 0.08 -0.08 -0.00 -0.00 -0.00 -0.11 -0.00 -0.11 16 6 0.02 0.05 0.03 0.00 0.00 0.00 0.03 0.05 0.02 17 6 0.20 0.21 0.22 -0.01 -0.00 -0.01 0.02 0.05 0.03 18 6 0.12 -0.01 0.12 -0.01 0.00 -0.01 -0.02 0.03 -0.03 19 6 -0.02 -0.18 -0.01 0.00 0.01 0.00 0.06 0.02 0.06 20 6 -0.17 -0.02 -0.17 0.01 -0.00 0.01 0.00 -0.09 0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.03 0.01 22 6 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.03 0.01 23 6 0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.01 24 6 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 0.01 -0.01 -0.02 26 6 -0.00 -0.00 0.00 -0.00 -0.04 0.03 0.00 0.00 -0.01 27 6 0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.00 0.00 0.01 28 6 -0.00 0.00 0.01 -0.04 0.05 0.15 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.01 0.00 0.03 -0.02 -0.00 0.01 0.01 30 6 -0.00 0.01 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.01 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 32 1 -0.01 0.06 0.04 0.00 -0.00 -0.00 0.01 -0.03 -0.02 33 1 0.04 -0.12 -0.12 -0.00 0.01 0.01 -0.02 0.06 0.07 34 1 -0.35 0.10 -0.49 0.03 -0.00 0.04 0.39 0.03 0.54 35 1 0.04 -0.28 0.02 -0.01 -0.02 -0.01 -0.28 -0.54 -0.21 36 1 0.02 0.01 -0.04 0.01 0.01 -0.04 0.02 0.04 -0.04 37 1 -0.01 0.03 0.04 0.03 -0.11 -0.15 0.01 -0.04 -0.06 38 1 -0.01 -0.01 0.06 -0.06 -0.10 0.34 0.01 0.00 -0.03 39 1 0.02 -0.07 -0.05 0.14 -0.50 -0.38 -0.02 0.05 0.05 40 1 0.02 0.02 -0.08 0.10 0.13 -0.50 -0.02 -0.01 0.08 41 1 -0.01 0.06 0.04 -0.05 0.27 0.14 0.01 -0.02 -0.02 42 1 -0.28 0.02 0.16 0.03 -0.00 -0.02 0.11 -0.01 -0.05 43 1 0.20 0.00 -0.11 -0.02 -0.00 0.01 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1222.4885 1227.2718 1231.6328 Red. masses -- 2.2010 1.6354 2.5464 Frc consts -- 1.9380 1.4513 2.2759 IR Inten -- 38.3472 40.4369 50.1122 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 -0.03 -0.01 5 1 -0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.06 -0.02 6 7 0.00 0.01 -0.02 0.01 0.08 -0.07 -0.00 0.06 -0.01 7 7 -0.00 0.02 0.01 -0.02 0.02 0.08 -0.02 -0.02 0.07 8 7 -0.00 -0.04 0.00 0.02 -0.05 -0.08 0.03 0.06 -0.11 9 7 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.04 -0.03 10 7 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.01 -0.02 -0.05 11 6 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.02 0.01 -0.08 -0.01 13 6 0.00 0.02 0.00 -0.01 0.04 0.05 -0.02 -0.03 0.05 14 6 -0.00 -0.06 -0.04 -0.00 -0.06 -0.02 0.01 0.13 0.04 15 6 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 17 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 18 6 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.02 19 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.02 0.02 20 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.05 0.02 21 6 -0.00 0.03 0.02 -0.00 0.02 0.01 -0.00 -0.08 -0.01 22 6 -0.01 -0.03 0.03 -0.00 -0.02 0.00 0.01 0.11 -0.02 23 6 -0.02 0.06 0.07 0.00 -0.00 -0.00 0.01 -0.05 -0.04 24 6 -0.01 0.02 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.03 25 6 0.03 -0.03 -0.10 0.00 -0.01 -0.00 -0.03 0.06 0.09 26 6 0.02 -0.06 -0.07 -0.01 0.02 0.02 0.01 -0.05 -0.03 27 6 -0.02 0.02 0.08 0.01 -0.01 -0.02 -0.00 0.02 0.00 28 6 -0.04 0.07 0.16 0.02 -0.03 -0.07 -0.04 0.06 0.14 29 6 -0.02 0.03 0.08 0.00 0.00 -0.02 -0.00 -0.03 0.02 30 6 0.02 -0.02 -0.09 -0.01 -0.00 0.03 0.01 0.01 -0.03 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 -0.02 32 1 0.02 -0.10 -0.05 0.09 -0.53 -0.24 0.04 -0.28 -0.10 33 1 -0.04 0.10 0.15 -0.15 0.33 0.60 -0.04 0.07 0.24 34 1 -0.10 0.00 -0.13 -0.05 0.00 -0.06 0.10 0.00 0.13 35 1 0.09 0.14 0.06 0.05 0.09 0.04 -0.11 -0.19 -0.08 36 1 0.04 0.05 -0.12 0.01 0.03 -0.02 -0.05 -0.10 0.15 37 1 0.09 -0.27 -0.37 0.00 -0.00 -0.01 -0.07 0.19 0.29 38 1 0.09 -0.01 -0.38 -0.04 0.00 0.17 0.07 0.00 -0.35 39 1 -0.07 0.18 0.22 0.01 -0.03 -0.04 0.01 -0.01 -0.02 40 1 -0.06 0.01 0.28 0.00 -0.00 -0.01 0.04 0.00 -0.17 41 1 0.10 -0.29 -0.32 -0.04 0.12 0.12 0.09 -0.30 -0.27 42 1 0.11 0.00 -0.04 0.08 0.02 0.03 -0.26 0.02 0.14 43 1 -0.12 -0.02 0.06 -0.09 -0.03 0.06 0.22 0.05 -0.07 85 86 87 A A A Frequencies -- 1243.5130 1257.5744 1289.9245 Red. masses -- 2.3918 4.0856 1.6057 Frc consts -- 2.1791 3.8069 1.5741 IR Inten -- 16.2728 188.8911 69.9990 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 0.03 0.00 0.03 0.01 0.01 0.07 -0.04 0.00 5 1 -0.01 0.09 0.02 -0.06 0.43 0.01 -0.14 0.90 0.01 6 7 0.01 -0.02 -0.02 0.00 -0.01 -0.00 -0.01 0.01 0.03 7 7 0.01 0.03 -0.03 0.00 0.01 -0.02 -0.00 -0.02 0.01 8 7 -0.02 -0.07 0.07 -0.01 -0.03 0.03 0.01 0.05 -0.06 9 7 -0.00 0.04 0.02 0.03 -0.17 -0.13 -0.01 0.01 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 6 -0.01 0.06 0.02 -0.00 0.03 0.01 0.01 -0.03 -0.02 13 6 0.01 0.04 -0.03 0.03 0.02 -0.01 0.02 -0.03 0.03 14 6 -0.00 -0.15 -0.04 -0.02 -0.11 -0.11 -0.14 0.00 -0.01 15 6 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 -0.03 0.00 16 6 0.02 -0.00 0.02 0.02 0.00 0.02 0.02 -0.00 0.03 17 6 0.02 0.02 0.02 0.02 0.03 0.02 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.02 19 6 -0.01 -0.02 -0.01 -0.00 -0.03 -0.00 0.01 0.00 0.01 20 6 -0.01 0.04 -0.02 -0.02 0.04 -0.02 0.01 0.03 0.01 21 6 -0.01 0.06 0.02 -0.05 -0.07 0.15 0.02 0.02 0.00 22 6 0.01 -0.07 -0.03 -0.01 0.24 0.10 -0.00 -0.05 -0.02 23 6 0.03 -0.06 -0.10 -0.01 -0.08 0.03 0.00 -0.01 -0.01 24 6 0.01 -0.05 -0.05 0.03 0.18 -0.08 0.00 0.02 -0.00 25 6 -0.03 0.04 0.14 -0.02 0.14 -0.00 0.00 -0.01 -0.00 26 6 0.01 -0.02 -0.02 -0.01 -0.03 0.07 0.00 0.00 -0.01 27 6 0.00 0.03 -0.02 0.01 -0.04 -0.04 -0.00 0.01 0.01 28 6 -0.02 0.02 0.08 0.00 0.04 -0.04 -0.00 -0.01 0.01 29 6 0.01 -0.04 -0.02 -0.00 -0.04 0.02 0.00 0.00 -0.00 30 6 -0.00 0.03 0.01 0.00 -0.05 0.01 -0.00 0.01 0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 32 1 -0.00 0.05 0.00 -0.01 0.09 0.04 -0.01 0.03 0.03 33 1 -0.01 0.05 0.00 0.01 -0.01 -0.06 0.01 -0.04 -0.04 34 1 -0.03 0.00 -0.04 0.01 -0.00 0.04 -0.03 -0.01 -0.02 35 1 0.07 0.14 0.07 0.05 0.13 0.07 0.02 0.10 0.05 36 1 -0.01 0.05 0.13 -0.07 -0.10 0.43 0.07 0.05 -0.26 37 1 -0.13 0.41 0.53 0.03 -0.24 -0.16 -0.01 0.03 0.05 38 1 0.06 0.04 -0.33 -0.06 -0.07 0.31 -0.00 -0.00 0.01 39 1 0.02 -0.03 -0.07 0.02 -0.08 -0.07 -0.00 0.01 0.01 40 1 0.06 0.00 -0.24 0.02 -0.02 -0.09 -0.00 0.00 0.01 41 1 0.04 -0.15 -0.14 0.05 -0.23 -0.13 0.00 -0.00 -0.00 42 1 0.24 -0.01 -0.08 0.08 0.00 -0.04 -0.05 0.00 -0.08 43 1 -0.20 -0.06 0.05 -0.09 -0.04 0.04 0.11 0.04 0.03 88 89 90 A A A Frequencies -- 1308.1338 1311.4956 1316.3715 Red. masses -- 2.8212 2.4981 3.5766 Frc consts -- 2.8444 2.5316 3.6516 IR Inten -- 26.3725 64.7701 290.7682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 5 1 0.01 -0.09 0.00 -0.03 0.24 -0.01 0.01 -0.05 0.00 6 7 0.01 0.17 -0.06 0.00 0.02 -0.02 0.01 0.03 -0.03 7 7 0.04 -0.01 -0.17 0.01 0.00 -0.03 0.01 0.01 -0.04 8 7 0.02 -0.03 -0.09 -0.00 -0.01 -0.00 0.00 -0.03 0.02 9 7 0.01 0.00 -0.02 0.02 0.02 -0.09 -0.07 -0.03 0.25 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 -0.02 0.03 -0.01 -0.03 0.03 12 6 -0.01 -0.04 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.03 13 6 -0.01 0.01 0.04 0.02 0.00 -0.00 -0.01 0.02 -0.01 14 6 0.02 0.00 -0.01 -0.04 -0.03 0.02 -0.01 -0.02 0.09 15 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.03 -0.02 16 6 -0.00 -0.00 -0.01 0.02 0.01 0.02 0.01 -0.00 0.02 17 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.04 -0.01 18 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 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 0.02 0.00 -0.05 -0.02 0.02 -0.03 -0.09 22 6 -0.01 -0.02 0.04 0.02 0.13 -0.04 0.07 0.01 -0.25 23 6 0.00 -0.00 -0.01 -0.01 0.08 0.05 -0.00 -0.06 0.00 24 6 0.00 -0.00 -0.01 -0.02 -0.11 0.06 0.00 0.17 0.00 25 6 -0.00 0.02 0.01 0.00 -0.16 0.06 0.02 0.03 -0.11 26 6 -0.00 -0.00 0.01 0.01 0.04 -0.06 0.01 -0.01 -0.05 27 6 0.00 -0.01 -0.01 -0.01 0.08 0.03 -0.01 -0.01 0.03 28 6 -0.00 0.01 -0.00 0.00 -0.10 0.04 -0.00 -0.03 0.02 29 6 -0.00 -0.01 0.01 0.01 0.04 -0.07 -0.00 0.02 0.01 30 6 0.00 -0.00 -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 -0.17 0.58 0.56 -0.02 0.06 0.07 -0.02 0.08 0.08 33 1 -0.06 0.07 0.24 -0.02 0.03 0.06 -0.02 0.04 0.09 34 1 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.04 -0.01 0.04 35 1 -0.01 -0.03 -0.02 0.04 0.07 0.04 0.01 0.06 0.06 36 1 0.05 0.04 -0.21 -0.20 -0.14 0.75 -0.17 -0.12 0.62 37 1 -0.00 0.01 0.01 0.03 -0.07 -0.16 -0.03 -0.00 0.10 38 1 0.00 0.00 -0.01 0.04 0.07 -0.23 -0.08 -0.09 0.40 39 1 0.00 -0.01 -0.01 0.02 -0.03 -0.06 -0.05 0.15 0.17 40 1 0.00 -0.00 -0.01 -0.02 0.01 0.08 0.01 0.03 -0.05 41 1 0.00 -0.01 -0.01 -0.04 0.20 0.12 0.04 -0.14 -0.10 42 1 0.01 0.01 0.02 -0.05 0.01 0.03 0.06 -0.01 0.03 43 1 -0.12 0.03 0.16 -0.03 -0.03 0.01 0.11 -0.03 -0.14 91 92 93 A A A Frequencies -- 1327.3748 1339.6756 1353.6492 Red. masses -- 2.5429 6.2184 2.1531 Frc consts -- 2.6398 6.5755 2.3245 IR Inten -- 56.6437 11.8573 27.3391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.04 0.02 -0.01 0.01 -0.01 0.00 5 1 -0.02 0.11 -0.01 0.06 -0.45 -0.03 -0.01 0.08 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.03 0.03 -0.14 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.02 0.00 0.06 -0.02 8 7 -0.00 -0.00 0.01 0.01 0.04 -0.07 -0.02 -0.05 0.16 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.03 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 0.01 -0.00 0.01 0.01 0.01 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.03 -0.03 0.12 13 6 0.01 -0.00 -0.00 -0.01 -0.02 0.02 -0.02 0.00 -0.05 14 6 -0.03 -0.01 0.03 0.09 0.08 0.02 -0.02 0.06 -0.03 15 6 -0.01 -0.03 -0.01 -0.06 -0.30 -0.04 0.00 -0.03 0.01 16 6 0.01 0.01 0.02 0.12 -0.05 0.14 0.01 -0.01 0.02 17 6 -0.00 0.02 -0.00 -0.10 0.30 -0.12 -0.02 0.03 -0.02 18 6 -0.00 -0.02 -0.00 -0.04 -0.23 -0.04 -0.01 -0.03 -0.01 19 6 0.00 0.00 0.00 0.11 -0.03 0.12 0.02 -0.00 0.02 20 6 -0.01 0.01 -0.01 -0.03 0.31 -0.07 -0.00 0.03 -0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.02 22 6 0.02 0.01 -0.06 -0.01 -0.01 0.04 -0.01 -0.01 0.03 23 6 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.01 -0.07 0.03 0.00 -0.01 -0.01 0.00 0.03 -0.01 25 6 0.00 0.06 -0.03 -0.00 -0.00 0.01 -0.00 -0.03 0.02 26 6 -0.02 -0.03 0.11 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.09 -0.03 0.00 0.01 -0.00 -0.00 0.02 0.01 28 6 -0.01 0.24 -0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.04 0.08 0.00 -0.00 -0.00 0.01 0.00 -0.02 30 6 0.03 -0.11 -0.08 -0.00 0.01 0.01 -0.00 0.01 0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.03 -0.03 33 1 -0.01 0.01 0.03 0.02 -0.02 -0.08 -0.02 -0.05 0.13 34 1 0.01 0.01 0.01 0.19 -0.06 0.20 0.00 -0.01 0.00 35 1 0.02 0.04 0.02 0.09 0.10 0.10 -0.01 -0.01 -0.00 36 1 -0.10 -0.05 0.35 0.10 0.02 -0.28 0.07 0.03 -0.24 37 1 -0.01 0.07 0.05 0.00 -0.00 -0.01 -0.00 -0.01 0.01 38 1 0.09 0.05 -0.42 0.00 0.00 -0.00 0.02 0.01 -0.09 39 1 0.08 -0.32 -0.20 -0.00 0.01 -0.00 0.02 -0.08 -0.06 40 1 -0.09 -0.10 0.42 0.01 0.00 -0.03 -0.02 -0.02 0.09 41 1 -0.08 0.31 0.26 0.00 -0.02 -0.01 -0.01 0.05 0.04 42 1 -0.03 0.01 0.02 0.04 -0.02 -0.08 -0.20 0.00 0.29 43 1 0.01 -0.01 -0.02 -0.19 0.08 0.25 0.55 -0.08 -0.59 94 95 96 A A A Frequencies -- 1355.2397 1376.1045 1396.2487 Red. masses -- 2.1735 1.4276 3.1627 Frc consts -- 2.3521 1.5928 3.6327 IR Inten -- 284.3833 22.7835 5.0708 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 -0.01 0.01 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.13 0.01 0.01 -0.07 0.00 0.01 -0.04 -0.00 6 7 -0.01 -0.01 0.03 -0.00 -0.01 0.02 0.03 0.02 -0.12 7 7 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.05 0.09 0.16 8 7 0.01 0.01 -0.04 0.03 0.00 -0.05 0.00 0.12 -0.05 9 7 -0.01 -0.07 0.05 0.00 0.01 -0.02 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.05 -0.15 -0.18 12 6 0.01 0.01 -0.02 -0.00 0.01 0.01 -0.04 -0.07 0.21 13 6 -0.03 0.00 0.03 -0.12 0.01 0.10 0.02 -0.03 -0.00 14 6 0.03 -0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 16 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.01 -0.01 17 6 0.01 -0.01 0.00 0.02 -0.00 0.02 0.01 -0.00 0.01 18 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 19 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 -0.00 -0.07 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 24 6 0.02 0.17 -0.07 -0.00 -0.04 0.01 -0.00 0.00 -0.00 25 6 -0.00 -0.13 0.05 -0.00 0.01 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.07 0.07 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.10 -0.00 0.00 0.02 0.00 -0.00 -0.00 30 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.03 -0.02 0.37 0.03 33 1 0.02 -0.01 -0.06 0.03 -0.06 -0.09 0.09 -0.42 -0.29 34 1 0.01 -0.01 0.02 -0.00 0.02 0.00 0.02 0.00 0.02 35 1 -0.02 -0.02 -0.00 0.04 0.09 0.04 0.01 0.00 0.00 36 1 0.06 0.02 -0.21 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 -0.04 0.07 0.00 0.00 -0.02 -0.00 0.00 0.00 38 1 0.07 0.05 -0.34 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.11 -0.39 -0.30 -0.01 0.05 0.03 0.00 -0.00 0.00 40 1 -0.11 -0.10 0.51 0.01 0.01 -0.06 -0.00 -0.00 0.00 41 1 -0.07 0.25 0.21 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.18 -0.03 -0.12 0.62 -0.12 -0.33 0.11 -0.01 -0.37 43 1 -0.01 0.04 0.05 0.53 0.10 -0.34 -0.37 0.00 0.34 97 98 99 A A A Frequencies -- 1398.0401 1439.9953 1442.9401 Red. masses -- 3.2309 3.2320 3.0177 Frc consts -- 3.7206 3.9486 3.7019 IR Inten -- 89.8009 226.5159 30.5145 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 0.01 -0.00 -0.04 0.05 -0.00 0.02 -0.01 6 7 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 8 7 -0.01 0.01 0.02 0.02 -0.06 -0.06 -0.00 0.02 0.01 9 7 0.00 -0.01 -0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 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 -0.02 -0.01 -0.00 0.00 0.00 12 6 0.00 -0.01 -0.00 -0.01 0.05 0.02 0.00 -0.02 -0.01 13 6 0.02 -0.01 -0.03 0.00 0.03 0.05 -0.01 -0.01 -0.00 14 6 0.04 0.04 0.03 -0.00 -0.03 -0.01 -0.01 0.00 0.01 15 6 -0.14 -0.04 -0.14 -0.01 0.14 -0.02 0.01 -0.03 0.01 16 6 0.06 0.12 0.06 0.11 -0.03 0.13 -0.01 0.00 -0.01 17 6 0.12 -0.07 0.12 -0.09 -0.10 -0.10 0.01 0.01 0.01 18 6 -0.12 -0.14 -0.13 -0.07 0.02 -0.08 0.01 0.00 0.02 19 6 0.02 0.13 0.01 0.18 0.00 0.19 -0.03 -0.00 -0.03 20 6 0.08 -0.10 0.10 -0.10 -0.04 -0.10 0.01 0.01 0.01 21 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.04 22 6 -0.01 -0.01 0.03 -0.01 -0.00 0.03 -0.01 -0.02 0.04 23 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.02 -0.02 24 6 0.00 0.02 -0.00 -0.01 0.00 0.04 -0.01 -0.09 0.06 25 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.12 -0.06 26 6 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.04 -0.07 -0.16 27 6 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.04 0.02 0.16 28 6 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.12 -0.05 29 6 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.04 0.05 0.17 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 -0.01 -0.01 0.07 0.02 0.00 -0.02 -0.00 33 1 -0.01 0.01 0.03 0.03 -0.02 -0.11 -0.01 0.00 0.03 34 1 -0.21 0.16 -0.27 -0.45 -0.00 -0.58 0.06 0.00 0.08 35 1 0.15 0.70 0.25 -0.17 -0.17 -0.13 0.02 0.00 0.01 36 1 0.01 0.01 -0.08 -0.04 -0.00 0.14 -0.03 -0.00 0.10 37 1 -0.00 0.00 0.01 -0.01 0.02 0.04 -0.00 0.04 0.00 38 1 -0.00 -0.01 0.00 -0.01 -0.03 0.08 -0.08 -0.19 0.45 39 1 0.01 -0.03 -0.02 0.00 -0.04 -0.00 0.07 -0.38 -0.13 40 1 -0.01 -0.01 0.03 -0.01 -0.02 0.07 -0.06 -0.19 0.34 41 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.08 -0.42 -0.18 42 1 -0.14 0.01 0.14 -0.10 0.08 -0.15 0.07 -0.02 -0.01 43 1 -0.08 0.04 0.10 -0.04 -0.23 -0.16 0.03 0.05 0.01 100 101 102 A A A Frequencies -- 1454.2735 1461.4511 1479.5435 Red. masses -- 2.5160 4.5708 1.3258 Frc consts -- 3.1351 5.7519 1.7100 IR Inten -- 55.6334 456.7357 3.2046 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.00 6 7 0.01 0.04 -0.05 0.00 0.00 -0.00 -0.01 -0.01 0.02 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.03 0.04 8 7 -0.05 0.19 0.14 -0.00 0.00 0.00 0.01 -0.08 -0.06 9 7 0.00 -0.00 -0.00 0.05 0.03 -0.17 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.04 -0.04 12 6 0.02 -0.15 -0.04 0.00 -0.00 -0.00 -0.01 0.06 0.01 13 6 -0.03 -0.07 -0.08 -0.00 0.00 0.00 -0.02 -0.00 -0.06 14 6 0.00 -0.04 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 15 6 -0.00 0.04 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 16 6 0.03 -0.01 0.04 -0.02 -0.01 -0.03 0.01 0.00 0.01 17 6 -0.03 -0.03 -0.03 0.01 0.04 0.01 -0.01 -0.01 -0.01 18 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 19 6 0.05 -0.01 0.05 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 -0.00 0.01 0.02 -0.03 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 -0.00 0.07 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.20 -0.16 0.00 -0.00 -0.00 24 6 0.00 0.01 -0.00 -0.09 0.16 0.36 -0.00 -0.00 0.01 25 6 0.00 -0.01 0.00 0.02 -0.05 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.01 0.01 0.04 -0.07 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.01 0.01 -0.06 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.00 -0.02 0.00 0.07 -0.00 0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.07 -0.02 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.09 -0.07 -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 0.02 -0.18 -0.06 0.00 -0.00 -0.00 -0.01 0.11 0.03 33 1 -0.06 0.02 0.26 -0.00 -0.00 0.00 0.03 -0.00 -0.11 34 1 -0.13 -0.00 -0.16 0.08 -0.02 0.11 -0.02 0.00 -0.03 35 1 -0.05 -0.07 -0.05 0.03 0.03 0.03 -0.01 -0.03 -0.01 36 1 -0.02 -0.00 0.09 -0.02 0.01 0.07 0.01 -0.00 -0.02 37 1 -0.00 -0.00 0.01 -0.12 0.25 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.02 -0.05 -0.00 0.20 -0.00 -0.00 0.01 39 1 -0.00 0.02 0.01 -0.08 0.23 0.24 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.06 0.03 0.27 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.07 0.25 0.20 -0.00 -0.00 0.00 42 1 0.54 -0.23 0.01 0.02 -0.00 -0.02 0.20 -0.16 0.70 43 1 0.07 0.48 0.36 0.00 -0.00 -0.00 0.17 0.53 0.28 103 104 105 A A A Frequencies -- 1531.4568 1539.9820 1541.4578 Red. masses -- 4.5323 6.6651 3.9620 Frc consts -- 6.2629 9.3129 5.5467 IR Inten -- 92.8877 720.7109 202.6515 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 5 1 0.00 -0.04 0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 6 7 0.01 -0.01 -0.04 -0.01 0.01 0.03 0.05 -0.06 -0.17 7 7 0.01 -0.03 -0.03 -0.01 0.02 0.02 0.03 -0.11 -0.08 8 7 -0.00 0.01 -0.01 -0.01 0.00 0.03 0.03 -0.01 -0.12 9 7 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 11 6 -0.01 0.06 0.04 0.01 -0.04 -0.03 -0.05 0.21 0.17 12 6 -0.01 0.01 0.06 0.01 -0.02 -0.05 -0.07 0.08 0.27 13 6 0.02 -0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 0.02 14 6 0.04 0.01 -0.05 0.01 -0.04 -0.06 -0.01 -0.01 0.01 15 6 -0.06 -0.10 -0.06 0.11 0.31 0.10 0.02 0.06 0.02 16 6 0.03 0.07 0.03 -0.09 -0.16 -0.09 -0.02 -0.03 -0.02 17 6 0.01 -0.15 0.02 0.00 0.29 -0.01 -0.00 0.06 -0.01 18 6 0.02 0.12 0.02 -0.08 -0.28 -0.09 -0.01 -0.06 -0.01 19 6 0.01 -0.04 0.01 0.06 0.09 0.06 0.01 0.02 0.01 20 6 -0.01 0.09 -0.02 -0.01 -0.21 0.01 -0.00 -0.04 0.00 21 6 -0.09 -0.09 0.28 -0.06 -0.05 0.16 0.00 0.00 -0.02 22 6 0.08 0.08 -0.26 0.05 0.05 -0.15 -0.00 -0.00 0.01 23 6 -0.00 0.03 0.01 -0.01 0.05 0.04 0.00 -0.00 -0.00 24 6 -0.02 -0.10 0.05 0.00 -0.10 -0.01 -0.00 0.01 0.02 25 6 -0.02 0.03 0.07 -0.02 0.03 0.07 0.01 -0.02 -0.03 26 6 0.02 0.04 -0.09 0.01 0.03 -0.08 -0.00 -0.01 0.02 27 6 0.01 -0.09 -0.02 0.01 -0.07 -0.02 -0.01 0.02 0.01 28 6 -0.02 0.06 0.06 -0.02 0.05 0.05 0.01 -0.01 -0.03 29 6 0.01 0.02 -0.05 0.01 0.01 -0.05 -0.01 -0.01 0.03 30 6 0.01 -0.06 -0.02 0.01 -0.05 -0.01 -0.00 0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.02 -0.15 -0.04 -0.01 0.11 0.03 0.07 -0.55 -0.16 33 1 0.02 -0.08 -0.08 -0.02 0.07 0.08 0.11 -0.37 -0.40 34 1 -0.08 0.08 -0.12 0.13 -0.19 0.22 0.03 -0.04 0.04 35 1 -0.06 -0.09 -0.08 0.09 0.26 0.21 0.02 0.05 0.04 36 1 0.15 -0.02 -0.50 0.06 -0.00 -0.22 -0.01 -0.00 0.04 37 1 -0.00 0.04 0.03 0.01 -0.01 -0.05 -0.00 0.01 0.01 38 1 -0.07 -0.03 0.34 -0.06 -0.02 0.27 0.02 0.01 -0.10 39 1 -0.06 0.17 0.20 -0.05 0.13 0.16 0.02 -0.07 -0.06 40 1 -0.05 -0.03 0.24 -0.04 -0.02 0.19 0.02 0.01 -0.10 41 1 -0.05 0.15 0.15 -0.04 0.11 0.12 0.02 -0.07 -0.07 42 1 -0.08 0.02 -0.03 0.05 -0.01 0.02 0.05 -0.04 0.08 43 1 -0.07 -0.05 0.03 -0.02 0.03 0.03 -0.05 0.12 0.17 106 107 108 A A A Frequencies -- 1547.6151 1592.8455 1616.3037 Red. masses -- 3.3089 6.4061 7.8074 Frc consts -- 4.6693 9.5762 12.0173 IR Inten -- 50.1872 0.3509 95.3967 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.03 6 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.03 -0.03 -0.00 0.03 0.00 0.00 0.00 -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 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.01 -0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.12 0.06 -0.12 16 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.26 -0.08 0.31 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.20 0.19 -0.23 18 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.15 0.03 0.15 19 6 0.02 0.00 0.02 0.01 0.00 0.01 -0.25 0.04 -0.27 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.15 -0.22 0.18 21 6 -0.05 -0.04 0.14 -0.02 -0.01 0.05 -0.02 -0.00 0.04 22 6 0.04 0.04 -0.14 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 0.00 -0.03 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.01 24 6 -0.04 0.01 0.16 -0.01 -0.08 0.05 -0.00 0.00 0.01 25 6 0.04 -0.10 -0.15 0.00 0.34 -0.15 0.00 0.00 -0.01 26 6 -0.01 -0.04 0.07 -0.02 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.02 0.09 0.06 -0.04 0.26 0.04 -0.00 0.00 -0.00 28 6 0.03 -0.00 -0.15 0.01 -0.31 0.09 0.00 -0.00 0.00 29 6 -0.03 -0.07 0.15 0.02 0.15 -0.14 0.00 0.00 -0.00 30 6 -0.02 0.13 0.03 0.03 -0.23 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.01 0.07 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.05 0.06 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.35 -0.06 -0.42 35 1 -0.01 0.02 0.01 -0.00 0.01 0.00 0.03 -0.24 0.06 36 1 0.07 -0.01 -0.23 0.02 -0.00 -0.08 0.02 0.01 -0.10 37 1 -0.03 0.08 0.13 -0.01 0.07 0.05 -0.00 0.01 0.01 38 1 0.08 0.03 -0.38 0.09 -0.12 -0.38 0.00 -0.00 -0.01 39 1 0.08 -0.28 -0.24 0.10 -0.21 -0.35 0.00 -0.00 -0.00 40 1 0.10 0.02 -0.45 -0.07 0.10 0.24 -0.00 0.00 0.00 41 1 0.10 -0.29 -0.31 -0.06 0.08 0.25 -0.00 -0.00 0.00 42 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.05 0.01 -0.02 43 1 -0.02 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1645.5972 2327.8904 3085.7128 Red. masses -- 5.6290 12.6800 1.0660 Frc consts -- 8.9811 40.4850 5.9803 IR Inten -- 22.4312 171.4916 8.1565 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.02 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.06 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -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 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.33 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.34 -0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.34 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 0.36 0.04 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.54 0.59 112 113 114 A A A Frequencies -- 3145.0325 3172.1808 3190.4235 Red. masses -- 1.0888 1.1007 1.0885 Frc consts -- 6.3452 6.5259 6.5277 IR Inten -- 69.9837 0.8544 5.4783 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 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 0.65 -0.48 0.58 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 38 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.11 0.81 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.35 0.41 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.23 0.89 0.13 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.18 0.20 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3197.3079 3204.1164 3205.7356 Red. masses -- 1.0903 1.0880 1.0954 Frc consts -- 6.5669 6.5810 6.6327 IR Inten -- 1.3263 14.7326 6.3957 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.00 -0.00 -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 0.05 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.06 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.01 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.03 0.99 0.12 0.00 0.02 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.03 38 1 0.01 -0.05 -0.01 -0.00 0.01 0.00 0.08 -0.53 -0.07 39 1 0.01 0.04 -0.04 0.00 0.01 -0.01 -0.09 -0.53 0.63 40 1 -0.12 0.89 0.13 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 1 -0.04 -0.26 0.30 -0.00 -0.00 0.00 -0.01 -0.04 0.05 42 1 0.00 0.00 -0.00 0.01 0.04 0.01 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3206.9270 3214.4174 3250.9129 Red. masses -- 1.0905 1.0943 1.0973 Frc consts -- 6.6078 6.6619 6.8326 IR Inten -- 1.9989 1.3299 1.4844 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 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.19 -0.42 0.87 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.11 0.07 34 1 0.02 0.99 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.02 38 1 -0.00 0.00 0.00 -0.00 0.04 0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 0.01 0.04 -0.05 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.05 -0.39 -0.06 -0.00 0.00 0.00 41 1 0.00 0.00 -0.00 -0.10 -0.58 0.69 0.00 0.00 -0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3251.0084 3266.1191 3796.4400 Red. masses -- 1.0936 1.1000 1.0663 Frc consts -- 6.8097 6.9136 9.0550 IR Inten -- 20.1566 1.7386 45.2556 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.13 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 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 -0.02 -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 -0.01 -0.02 0.04 -0.03 -0.05 0.11 -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 0.08 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 -- 5871.38202******************** X -0.20957 -0.69084 0.69197 Y 0.01678 0.70504 0.70897 Z 0.97765 -0.16019 0.13617 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01475 0.00278 0.00263 Rotational constants (GHZ): 0.30738 0.05797 0.05482 Zero-point vibrational energy 790108.0 (Joules/Mol) 188.84035 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.84 24.14 36.31 42.19 56.85 (Kelvin) 61.94 79.18 86.78 121.16 149.29 181.92 199.13 215.89 234.90 245.48 270.78 314.52 338.48 388.28 404.81 413.52 442.25 488.93 503.74 528.11 547.34 568.89 585.04 630.09 639.50 649.78 660.55 694.35 771.42 775.83 795.30 806.45 825.07 831.14 842.67 859.59 907.92 931.52 945.43 951.54 963.02 991.94 1015.57 1063.00 1068.50 1086.75 1130.47 1138.89 1161.58 1211.65 1217.34 1228.46 1244.94 1247.49 1251.56 1273.87 1281.32 1294.66 1313.25 1344.12 1396.02 1410.35 1415.37 1441.99 1456.95 1469.35 1479.89 1486.02 1560.15 1643.65 1655.58 1663.30 1666.24 1723.56 1730.36 1745.87 1758.89 1765.77 1772.04 1789.14 1809.37 1855.91 1882.11 1886.95 1893.96 1909.80 1927.49 1947.60 1949.89 1979.91 2008.89 2011.47 2071.83 2076.07 2092.38 2102.70 2128.73 2203.42 2215.69 2217.81 2226.67 2291.75 2325.50 2367.65 3349.32 4439.65 4525.00 4564.06 4590.31 4600.21 4610.01 4612.34 4614.05 4624.83 4677.34 4677.48 4699.22 5462.23 Zero-point correction= 0.300936 (Hartree/Particle) Thermal correction to Energy= 0.326294 Thermal correction to Enthalpy= 0.327238 Thermal correction to Gibbs Free Energy= 0.241117 Sum of electronic and zero-point Energies= -1754.814571 Sum of electronic and thermal Energies= -1754.789214 Sum of electronic and thermal Enthalpies= -1754.788270 Sum of electronic and thermal Free Energies= -1754.874390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.752 96.585 181.256 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.040 Vibrational 202.975 90.623 100.212 Vibration 1 0.593 1.986 7.373 Vibration 2 0.593 1.986 6.983 Vibration 3 0.593 1.985 6.173 Vibration 4 0.593 1.984 5.875 Vibration 5 0.594 1.981 5.283 Vibration 6 0.595 1.980 5.114 Vibration 7 0.596 1.976 4.628 Vibration 8 0.597 1.973 4.447 Vibration 9 0.601 1.960 3.790 Vibration 10 0.605 1.946 3.382 Vibration 11 0.611 1.927 2.999 Vibration 12 0.614 1.915 2.826 Vibration 13 0.618 1.903 2.672 Vibration 14 0.623 1.888 2.512 Vibration 15 0.626 1.879 2.429 Vibration 16 0.633 1.856 2.245 Vibration 17 0.646 1.813 1.971 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.729 1.597 Vibration 20 0.681 1.708 1.525 Vibration 21 0.685 1.697 1.489 Vibration 22 0.697 1.660 1.376 Vibration 23 0.720 1.596 1.213 Vibration 24 0.727 1.575 1.166 Vibration 25 0.740 1.540 1.092 Vibration 26 0.750 1.512 1.038 Vibration 27 0.762 1.480 0.980 Vibration 28 0.771 1.456 0.939 Vibration 29 0.798 1.387 0.833 Vibration 30 0.804 1.373 0.813 Vibration 31 0.810 1.357 0.791 Vibration 32 0.817 1.341 0.769 Vibration 33 0.839 1.289 0.703 Vibration 34 0.891 1.170 0.574 Vibration 35 0.894 1.163 0.567 Vibration 36 0.908 1.134 0.538 Vibration 37 0.916 1.117 0.523 Vibration 38 0.930 1.089 0.498 Vibration 39 0.934 1.080 0.490 Vibration 40 0.943 1.062 0.475 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.124123-110 -110.906146 -255.370839 Total V=0 0.327187D+28 27.514796 63.355160 Vib (Bot) 0.131606-126 -126.880725 -292.153665 Vib (Bot) 1 0.150284D+02 1.176914 2.709944 Vib (Bot) 2 0.123484D+02 1.091610 2.513525 Vib (Bot) 3 0.820696D+01 0.914182 2.104982 Vib (Bot) 4 0.706078D+01 0.848853 1.954555 Vib (Bot) 5 0.523670D+01 0.719058 1.655691 Vib (Bot) 6 0.480485D+01 0.681680 1.569625 Vib (Bot) 7 0.375438D+01 0.574539 1.322924 Vib (Bot) 8 0.342365D+01 0.534489 1.230706 Vib (Bot) 9 0.244390D+01 0.388083 0.893595 Vib (Bot) 10 0.197636D+01 0.295867 0.681259 Vib (Bot) 11 0.161374D+01 0.207833 0.478553 Vib (Bot) 12 0.146979D+01 0.167256 0.385121 Vib (Bot) 13 0.135133D+01 0.130762 0.301091 Vib (Bot) 14 0.123699D+01 0.092368 0.212684 Vib (Bot) 15 0.118092D+01 0.072222 0.166297 Vib (Bot) 16 0.106413D+01 0.026994 0.062157 Vib (Bot) 17 0.905387D+00 -0.043166 -0.099393 Vib (Bot) 18 0.835265D+00 -0.078176 -0.180006 Vib (Bot) 19 0.716172D+00 -0.144983 -0.333835 Vib (Bot) 20 0.682847D+00 -0.165677 -0.381485 Vib (Bot) 21 0.666310D+00 -0.176324 -0.406000 Vib (Bot) 22 0.616113D+00 -0.210340 -0.484325 Vib (Bot) 23 0.546480D+00 -0.262426 -0.604258 Vib (Bot) 24 0.526921D+00 -0.278255 -0.640705 Vib (Bot) 25 0.496997D+00 -0.303647 -0.699172 Vib (Bot) 26 0.475143D+00 -0.323176 -0.744139 Vib (Bot) 27 0.452290D+00 -0.344583 -0.793431 Vib (Bot) 28 0.436198D+00 -0.360316 -0.829659 Vib (Bot) 29 0.395391D+00 -0.402973 -0.927880 Vib (Bot) 30 0.387545D+00 -0.411678 -0.947924 Vib (Bot) 31 0.379218D+00 -0.421111 -0.969644 Vib (Bot) 32 0.370749D+00 -0.430920 -0.992230 Vib (Bot) 33 0.345780D+00 -0.461200 -1.061953 Vib (Bot) 34 0.296566D+00 -0.527878 -1.215485 Vib (Bot) 35 0.294033D+00 -0.531604 -1.224063 Vib (Bot) 36 0.283152D+00 -0.547980 -1.261771 Vib (Bot) 37 0.277148D+00 -0.557289 -1.283204 Vib (Bot) 38 0.267465D+00 -0.572732 -1.318765 Vib (Bot) 39 0.264401D+00 -0.577736 -1.330287 Vib (Bot) 40 0.258694D+00 -0.587214 -1.352111 Vib (Bot) 41 0.250588D+00 -0.601040 -1.383945 Vib (V=0) 0.346911D+12 11.540218 26.572334 Vib (V=0) 1 0.155367D+02 1.191360 2.743208 Vib (V=0) 2 0.128585D+02 1.109190 2.554005 Vib (V=0) 3 0.872217D+01 0.940625 2.165868 Vib (V=0) 4 0.757846D+01 0.879581 2.025310 Vib (V=0) 5 0.576051D+01 0.760461 1.751027 Vib (V=0) 6 0.533079D+01 0.726792 1.673500 Vib (V=0) 7 0.428753D+01 0.632207 1.455711 Vib (V=0) 8 0.395996D+01 0.597691 1.376235 Vib (V=0) 9 0.299452D+01 0.476328 1.096785 Vib (V=0) 10 0.253863D+01 0.404600 0.931625 Vib (V=0) 11 0.218942D+01 0.340330 0.783638 Vib (V=0) 12 0.205251D+01 0.312285 0.719064 Vib (V=0) 13 0.194087D+01 0.287996 0.663135 Vib (V=0) 14 0.183422D+01 0.263452 0.606622 Vib (V=0) 15 0.178241D+01 0.251008 0.577968 Vib (V=0) 16 0.167574D+01 0.224207 0.516256 Vib (V=0) 17 0.153428D+01 0.185903 0.428058 Vib (V=0) 18 0.147348D+01 0.168345 0.387629 Vib (V=0) 19 0.137344D+01 0.137811 0.317321 Vib (V=0) 20 0.134633D+01 0.129153 0.297385 Vib (V=0) 21 0.133305D+01 0.124846 0.287468 Vib (V=0) 22 0.129347D+01 0.111756 0.257329 Vib (V=0) 23 0.124070D+01 0.093668 0.215678 Vib (V=0) 24 0.122639D+01 0.088629 0.204077 Vib (V=0) 25 0.120499D+01 0.080982 0.186468 Vib (V=0) 26 0.118975D+01 0.075457 0.173747 Vib (V=0) 27 0.117422D+01 0.069748 0.160600 Vib (V=0) 28 0.116353D+01 0.065777 0.151456 Vib (V=0) 29 0.113744D+01 0.055930 0.128783 Vib (V=0) 30 0.113261D+01 0.054079 0.124522 Vib (V=0) 31 0.112754D+01 0.052132 0.120038 Vib (V=0) 32 0.112246D+01 0.050170 0.115522 Vib (V=0) 33 0.110792D+01 0.044507 0.102482 Vib (V=0) 34 0.108134D+01 0.033961 0.078197 Vib (V=0) 35 0.108005D+01 0.033443 0.077005 Vib (V=0) 36 0.107461D+01 0.031250 0.071957 Vib (V=0) 37 0.107167D+01 0.030063 0.069222 Vib (V=0) 38 0.106704D+01 0.028182 0.064891 Vib (V=0) 39 0.106560D+01 0.027596 0.063542 Vib (V=0) 40 0.106296D+01 0.026516 0.061056 Vib (V=0) 41 0.105928D+01 0.025011 0.057590 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277700D+08 7.443576 17.139467 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 0.000003799 0.000001268 2 9 -0.000002184 0.000000296 -0.000001604 3 9 -0.000004038 -0.000004036 -0.000002778 4 8 -0.000000302 0.000002598 0.000001529 5 1 -0.000002279 -0.000000837 -0.000001213 6 7 0.000002679 0.000002941 -0.000001795 7 7 -0.000001988 -0.000003022 -0.000001337 8 7 0.000004498 0.000000522 -0.000003293 9 7 0.000000302 0.000000265 0.000003901 10 7 0.000001739 -0.000002265 -0.000001568 11 6 -0.000002063 0.000003186 -0.000001906 12 6 -0.000006341 0.000002631 0.000004844 13 6 0.000002830 -0.000000022 0.000003932 14 6 -0.000008562 0.000007581 0.000000444 15 6 0.000003760 -0.000002859 0.000001304 16 6 0.000000421 0.000000473 0.000000439 17 6 0.000000287 0.000008090 0.000003361 18 6 0.000001088 -0.000008084 0.000000891 19 6 -0.000004949 0.000005251 -0.000001774 20 6 0.000008357 -0.000000728 0.000005815 21 6 0.000001762 -0.000005883 -0.000001596 22 6 0.000001800 -0.000003008 -0.000002380 23 6 0.000002664 -0.000002130 -0.000005861 24 6 -0.000001759 0.000002413 0.000003053 25 6 0.000001346 0.000001505 -0.000001334 26 6 0.000000371 0.000001600 -0.000000134 27 6 0.000000957 0.000002104 -0.000001704 28 6 0.000001598 -0.000002871 -0.000002293 29 6 0.000000641 -0.000003281 0.000002386 30 6 0.000001514 -0.000004209 -0.000001025 31 6 0.000000191 0.000001416 0.000005567 32 1 -0.000000170 0.000001031 -0.000002486 33 1 -0.000000780 -0.000001375 -0.000000467 34 1 -0.000001196 -0.000000795 -0.000001253 35 1 -0.000001761 0.000002025 -0.000000551 36 1 -0.000000685 0.000001233 0.000000313 37 1 -0.000000445 -0.000001877 0.000000713 38 1 0.000001049 -0.000002983 -0.000001049 39 1 0.000000745 -0.000001848 0.000001867 40 1 0.000000487 0.000000642 0.000001507 41 1 0.000000874 0.000000177 -0.000001003 42 1 -0.000001452 0.000000973 -0.000001744 43 1 -0.000000663 -0.000000642 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008562 RMS 0.000002823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006621 RMS 0.000001522 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 --- 0.00080 0.00199 0.00250 0.00516 0.00542 Eigenvalues --- 0.00762 0.00900 0.01276 0.01483 0.01504 Eigenvalues --- 0.01532 0.01597 0.01725 0.01808 0.01830 Eigenvalues --- 0.01911 0.02093 0.02261 0.02292 0.02309 Eigenvalues --- 0.02405 0.02462 0.02629 0.02634 0.02702 Eigenvalues --- 0.02775 0.02896 0.03123 0.03208 0.03434 Eigenvalues --- 0.03661 0.04183 0.04246 0.04519 0.05089 Eigenvalues --- 0.05613 0.05796 0.06308 0.06480 0.07002 Eigenvalues --- 0.07231 0.08144 0.08316 0.09643 0.10733 Eigenvalues --- 0.10865 0.10996 0.11284 0.11488 0.11647 Eigenvalues --- 0.11681 0.11887 0.11937 0.12644 0.12753 Eigenvalues --- 0.13050 0.14968 0.15520 0.15786 0.15927 Eigenvalues --- 0.17364 0.17493 0.17576 0.17743 0.19260 Eigenvalues --- 0.19323 0.19426 0.19591 0.19988 0.20950 Eigenvalues --- 0.21511 0.22225 0.22893 0.23217 0.23963 Eigenvalues --- 0.25423 0.26275 0.26472 0.27043 0.28009 Eigenvalues --- 0.28831 0.29484 0.30582 0.32918 0.32979 Eigenvalues --- 0.33985 0.34322 0.34483 0.34816 0.35656 Eigenvalues --- 0.35737 0.36007 0.36211 0.36284 0.36306 Eigenvalues --- 0.36389 0.36612 0.36806 0.36909 0.37309 Eigenvalues --- 0.37447 0.37604 0.37823 0.39675 0.41273 Eigenvalues --- 0.41584 0.41606 0.42087 0.42961 0.44388 Eigenvalues --- 0.45321 0.45330 0.46112 0.47327 0.47909 Eigenvalues --- 0.49939 0.50782 0.50899 0.51911 0.52276 Eigenvalues --- 0.53894 0.59938 1.22057 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028310 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37961 -0.00000 0.00000 -0.00002 -0.00002 3.37959 R2 3.20649 -0.00000 0.00000 -0.00002 -0.00002 3.20648 R3 2.57266 0.00000 0.00000 0.00001 0.00001 2.57267 R4 2.61226 -0.00001 0.00000 -0.00002 -0.00002 2.61224 R5 1.82364 0.00000 0.00000 0.00001 0.00001 1.82365 R6 2.68576 -0.00000 0.00000 0.00001 0.00001 2.68577 R7 2.57729 -0.00000 0.00000 -0.00000 -0.00000 2.57729 R8 2.49523 0.00000 0.00000 0.00001 0.00001 2.49524 R9 2.57386 0.00000 0.00000 -0.00000 -0.00000 2.57386 R10 2.49495 -0.00000 0.00000 -0.00000 -0.00000 2.49495 R11 2.55515 -0.00000 0.00000 -0.00001 -0.00001 2.55514 R12 2.73866 0.00000 0.00000 0.00001 0.00001 2.73866 R13 2.53819 0.00000 0.00000 0.00001 0.00001 2.53820 R14 2.53524 -0.00000 0.00000 -0.00001 -0.00001 2.53524 R15 2.18416 -0.00000 0.00000 -0.00000 -0.00000 2.18416 R16 2.03949 0.00000 0.00000 0.00001 0.00001 2.03950 R17 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R18 2.94670 0.00000 0.00000 0.00003 0.00003 2.94673 R19 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.97623 -0.00001 0.00000 -0.00006 -0.00006 2.97617 R22 2.80210 -0.00000 0.00000 -0.00000 -0.00000 2.80209 R23 2.64703 0.00000 0.00000 -0.00000 -0.00000 2.64703 R24 2.63901 -0.00000 0.00000 -0.00000 -0.00000 2.63901 R25 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R26 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R27 2.63592 -0.00001 0.00000 -0.00002 -0.00002 2.63590 R28 2.60763 0.00000 0.00000 0.00001 0.00001 2.60764 R29 2.05318 0.00000 0.00000 0.00001 0.00001 2.05319 R30 2.57493 0.00001 0.00000 0.00002 0.00002 2.57495 R31 2.61283 -0.00000 0.00000 -0.00001 -0.00001 2.61282 R32 2.04686 0.00000 0.00000 0.00000 0.00000 2.04687 R33 2.65145 0.00000 0.00000 0.00002 0.00002 2.65146 R34 2.03911 0.00000 0.00000 0.00001 0.00001 2.03911 R35 2.78830 -0.00000 0.00000 -0.00001 -0.00001 2.78830 R36 2.65157 -0.00000 0.00000 0.00000 0.00000 2.65157 R37 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R38 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R39 2.04587 0.00000 0.00000 0.00001 0.00001 2.04588 R40 2.65010 -0.00000 0.00000 -0.00000 -0.00000 2.65010 R41 2.04562 0.00000 0.00000 0.00001 0.00001 2.04562 R42 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R43 2.70238 0.00000 0.00000 0.00001 0.00001 2.70239 R44 2.62006 0.00000 0.00000 0.00001 0.00001 2.62007 R45 2.04590 0.00000 0.00000 0.00000 0.00000 2.04591 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04415 A1 1.55089 0.00000 0.00000 0.00000 0.00000 1.55089 A2 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91835 A3 1.79496 0.00000 0.00000 0.00000 0.00000 1.79496 A4 1.79153 0.00000 0.00000 0.00000 0.00000 1.79154 A5 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A6 2.11386 0.00000 0.00000 0.00001 0.00001 2.11387 A7 2.26114 -0.00000 0.00000 -0.00001 -0.00001 2.26113 A8 1.96904 -0.00000 0.00000 -0.00000 -0.00000 1.96904 A9 2.00461 -0.00000 0.00000 -0.00001 -0.00001 2.00460 A10 2.15364 0.00000 0.00000 -0.00000 -0.00000 2.15364 A11 2.12491 0.00000 0.00000 0.00001 0.00001 2.12492 A12 1.92557 -0.00000 0.00000 -0.00000 -0.00000 1.92557 A13 2.21249 0.00000 0.00000 -0.00001 -0.00001 2.21248 A14 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A15 1.97254 0.00000 0.00000 0.00000 0.00000 1.97254 A16 1.87743 -0.00000 0.00000 -0.00001 -0.00001 1.87742 A17 1.90125 -0.00000 0.00000 0.00000 0.00000 1.90125 A18 1.92499 -0.00000 0.00000 -0.00002 -0.00002 1.92498 A19 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A20 1.90939 0.00000 0.00000 0.00002 0.00002 1.90941 A21 1.82933 0.00000 0.00000 -0.00000 -0.00000 1.82933 A22 1.95171 -0.00000 0.00000 -0.00001 -0.00001 1.95171 A23 1.94872 -0.00000 0.00000 -0.00003 -0.00003 1.94868 A24 1.94593 -0.00000 0.00000 -0.00003 -0.00003 1.94590 A25 1.93424 -0.00000 0.00000 -0.00005 -0.00005 1.93419 A26 1.85600 0.00000 0.00000 0.00011 0.00011 1.85612 A27 2.09727 0.00000 0.00000 0.00001 0.00001 2.09728 A28 2.13113 -0.00000 0.00000 -0.00001 -0.00001 2.13112 A29 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A30 2.07913 -0.00000 0.00000 -0.00001 -0.00001 2.07912 A31 2.14110 0.00000 0.00000 0.00001 0.00001 2.14111 A32 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A33 2.06016 0.00000 0.00000 -0.00000 -0.00000 2.06016 A34 2.08628 -0.00000 0.00000 -0.00001 -0.00001 2.08628 A35 2.13546 0.00000 0.00000 0.00001 0.00001 2.13547 A36 2.05183 0.00000 0.00000 0.00000 0.00000 2.05184 A37 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A38 2.14918 -0.00000 0.00000 -0.00001 -0.00001 2.14917 A39 2.10843 -0.00000 0.00000 -0.00001 -0.00001 2.10842 A40 2.05682 -0.00000 0.00000 -0.00000 -0.00000 2.05681 A41 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A42 2.13412 -0.00000 0.00000 0.00000 0.00000 2.13412 A43 2.24272 -0.00000 0.00000 -0.00001 -0.00001 2.24271 A44 2.03787 0.00000 0.00000 0.00001 0.00001 2.03788 A45 2.00255 0.00000 0.00000 -0.00000 -0.00000 2.00255 A46 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 A47 2.19585 -0.00000 0.00000 -0.00000 -0.00000 2.19585 A48 2.12873 0.00000 0.00000 0.00000 0.00000 2.12873 A49 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A50 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A51 2.23351 -0.00000 0.00000 -0.00000 -0.00000 2.23351 A52 1.99523 -0.00000 0.00000 -0.00001 -0.00001 1.99522 A53 2.10146 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A54 2.18643 0.00000 0.00000 0.00001 0.00001 2.18644 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08712 A57 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A58 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A59 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A60 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A61 2.09161 0.00000 0.00000 0.00000 0.00000 2.09161 A62 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A63 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A64 2.09141 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A65 2.09458 0.00000 0.00000 0.00000 0.00000 2.09459 A66 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A67 2.09275 0.00000 0.00000 0.00000 0.00000 2.09276 A68 2.09188 -0.00000 0.00000 -0.00001 -0.00001 2.09188 A69 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A70 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A71 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A72 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A73 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A74 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 -0.00629 0.00000 0.00000 -0.00000 -0.00000 -0.00629 D2 3.08922 0.00000 0.00000 0.00002 0.00002 3.08925 D3 -0.00097 -0.00000 0.00000 0.00001 0.00001 -0.00096 D4 3.13061 -0.00000 0.00000 0.00000 0.00000 3.13061 D5 -2.81331 0.00000 0.00000 0.00004 0.00004 -2.81327 D6 -0.70250 -0.00000 0.00000 0.00000 0.00000 -0.70249 D7 1.37476 0.00000 0.00000 0.00012 0.00012 1.37488 D8 0.00303 0.00000 0.00000 0.00002 0.00002 0.00304 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13752 D10 -0.00327 -0.00000 0.00000 -0.00003 -0.00003 -0.00330 D11 3.13862 -0.00000 0.00000 -0.00001 -0.00001 3.13861 D12 -0.00065 -0.00000 0.00000 -0.00002 -0.00002 -0.00068 D13 -3.12923 -0.00000 0.00000 0.00001 0.00001 -3.12922 D14 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00149 D15 -3.13611 0.00000 0.00000 0.00001 0.00001 -3.13610 D16 0.00262 0.00000 0.00000 0.00003 0.00003 0.00265 D17 -3.13926 0.00000 0.00000 0.00001 0.00001 -3.13925 D18 3.12976 0.00000 0.00000 -0.00001 -0.00001 3.12975 D19 -0.01211 -0.00000 0.00000 -0.00003 -0.00003 -0.01214 D20 1.76564 -0.00000 0.00000 0.00001 0.00001 1.76565 D21 -0.36351 0.00000 0.00000 0.00004 0.00004 -0.36347 D22 -2.43149 -0.00000 0.00000 0.00002 0.00002 -2.43147 D23 -1.36003 0.00000 0.00000 0.00006 0.00006 -1.35997 D24 2.79401 0.00000 0.00000 0.00009 0.00009 2.79409 D25 0.72603 0.00000 0.00000 0.00007 0.00007 0.72609 D26 0.01217 -0.00000 0.00000 -0.00000 -0.00000 0.01216 D27 -3.08538 -0.00000 0.00000 -0.00003 -0.00003 -3.08541 D28 -0.01321 0.00000 0.00000 0.00001 0.00001 -0.01320 D29 3.14093 -0.00000 0.00000 -0.00002 -0.00002 3.14092 D30 1.13401 0.00000 0.00000 0.00003 0.00003 1.13404 D31 -0.98063 0.00000 0.00000 0.00006 0.00006 -0.98057 D32 -3.04445 -0.00000 0.00000 -0.00003 -0.00003 -3.04448 D33 -3.04695 -0.00000 0.00000 0.00001 0.00001 -3.04694 D34 1.12160 0.00000 0.00000 0.00003 0.00003 1.12163 D35 -0.94221 -0.00000 0.00000 -0.00006 -0.00006 -0.94227 D36 -0.96555 0.00000 0.00000 0.00003 0.00003 -0.96553 D37 -3.08019 0.00000 0.00000 0.00005 0.00005 -3.08014 D38 1.13918 -0.00000 0.00000 -0.00004 -0.00004 1.13914 D39 -0.03761 -0.00000 0.00000 -0.00009 -0.00009 -0.03770 D40 -3.13270 -0.00000 0.00000 -0.00008 -0.00008 -3.13278 D41 2.00408 0.00000 0.00000 -0.00011 -0.00011 2.00397 D42 -1.09101 0.00000 0.00000 -0.00011 -0.00011 -1.09112 D43 -2.16893 -0.00000 0.00000 -0.00012 -0.00012 -2.16904 D44 1.01916 -0.00000 0.00000 -0.00011 -0.00011 1.01905 D45 0.09018 0.00000 0.00000 0.00018 0.00018 0.09036 D46 -3.04090 0.00000 0.00000 0.00010 0.00010 -3.04080 D47 -1.94212 -0.00000 0.00000 0.00023 0.00023 -1.94189 D48 1.20999 -0.00000 0.00000 0.00015 0.00015 1.21014 D49 2.22340 0.00000 0.00000 0.00022 0.00022 2.22362 D50 -0.90768 0.00000 0.00000 0.00015 0.00015 -0.90753 D51 -3.11577 -0.00000 0.00000 -0.00002 -0.00002 -3.11579 D52 -0.03594 -0.00000 0.00000 -0.00001 -0.00001 -0.03595 D53 -0.01865 -0.00000 0.00000 -0.00002 -0.00002 -0.01868 D54 3.06118 -0.00000 0.00000 -0.00002 -0.00002 3.06116 D55 0.06684 -0.00000 0.00000 -0.00001 -0.00001 0.06683 D56 -3.12390 0.00000 0.00000 0.00001 0.00001 -3.12388 D57 -3.02936 -0.00000 0.00000 -0.00000 -0.00000 -3.02937 D58 0.06309 0.00000 0.00000 0.00002 0.00002 0.06311 D59 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D60 -0.05373 0.00000 0.00000 0.00003 0.00003 -0.05370 D61 0.05999 -0.00000 0.00000 -0.00001 -0.00001 0.05998 D62 -3.13639 0.00000 0.00000 0.00003 0.00003 -3.13636 D63 -3.11545 0.00000 0.00000 -0.00000 -0.00000 -3.11546 D64 0.08825 0.00000 0.00000 -0.00003 -0.00003 0.08822 D65 0.08172 -0.00000 0.00000 -0.00004 -0.00004 0.08168 D66 -2.99776 -0.00000 0.00000 -0.00007 -0.00007 -2.99782 D67 -0.03690 0.00000 0.00000 0.00004 0.00004 -0.03686 D68 3.03994 0.00000 0.00000 0.00007 0.00007 3.04001 D69 3.05643 -0.00000 0.00000 -0.00000 -0.00000 3.05643 D70 -0.03508 -0.00000 0.00000 -0.00003 -0.00003 -0.03511 D71 0.06411 -0.00000 0.00000 -0.00014 -0.00014 0.06397 D72 -3.12779 -0.00000 0.00000 -0.00011 -0.00011 -3.12790 D73 -3.08782 -0.00000 0.00000 -0.00007 -0.00007 -3.08788 D74 0.00347 -0.00000 0.00000 -0.00004 -0.00004 0.00343 D75 0.00820 -0.00000 0.00000 -0.00001 -0.00001 0.00818 D76 3.13653 0.00000 0.00000 0.00001 0.00001 3.13654 D77 -3.12241 0.00000 0.00000 -0.00001 -0.00001 -3.12242 D78 0.00592 0.00000 0.00000 0.00002 0.00002 0.00594 D79 -3.02639 -0.00000 0.00000 -0.00025 -0.00025 -3.02664 D80 0.11405 -0.00000 0.00000 -0.00025 -0.00025 0.11380 D81 0.12921 -0.00000 0.00000 -0.00028 -0.00028 0.12893 D82 -3.01353 -0.00000 0.00000 -0.00028 -0.00028 -3.01381 D83 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D84 0.01069 -0.00000 0.00000 -0.00002 -0.00002 0.01067 D85 0.00293 -0.00000 0.00000 -0.00001 -0.00001 0.00292 D86 -3.12976 -0.00000 0.00000 -0.00002 -0.00002 -3.12978 D87 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D88 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D89 -0.00378 -0.00000 0.00000 0.00001 0.00001 -0.00377 D90 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D91 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D92 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D93 3.13255 0.00000 0.00000 0.00002 0.00002 3.13257 D94 -0.00629 0.00000 0.00000 0.00001 0.00001 -0.00628 D95 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D96 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D97 3.13737 -0.00000 0.00000 0.00001 0.00001 3.13738 D98 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00326 D99 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D102 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D103 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D104 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.242726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7884 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6968 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3614 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3823 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.362 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3521 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4492 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3432 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3416 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1558 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5593 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0861 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0911 -DE/DX = 0.0 ! ! R21 R(14,15) 1.575 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4828 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4007 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3965 -DE/DX = 0.0 ! ! R25 R(16,17) 1.386 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3949 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3799 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0865 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3626 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3826 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0832 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0791 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4755 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4035 -DE/DX = 0.0 ! ! R38 R(26,27) 1.387 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0826 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4024 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0825 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4029 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3865 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0826 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8595 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.9137 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8435 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6473 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.326 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.1153 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.5536 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.8174 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.8556 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.3947 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7484 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3273 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7662 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9066 -DE/DX = 0.0 ! ! A15 A(8,13,14) 113.0182 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5687 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9335 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2939 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5846 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8128 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8249 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.6531 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.4933 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8238 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3412 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1645 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.1049 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.6794 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1254 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.676 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.1075 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.0384 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5353 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.3526 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5613 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1976 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1389 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.8044 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8469 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8175 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.2759 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.4986 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7615 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.7375 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.166 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.813 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9671 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8343 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.192 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9708 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.318 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.4046 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2731 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5167 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.583 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9003 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7944 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7227 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.481 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8403 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2606 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8989 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8287 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0107 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1605 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.906 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8561 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.238 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7299 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.2354 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0346 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9408 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9928 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3603 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9994 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0555 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3706 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -161.1911 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -40.25 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 78.7678 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1734 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7664 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1874 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8296 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0375 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.292 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0858 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6861 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1499 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.8663 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.3221 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6941 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 101.1637 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.8277 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.3142 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -77.9239 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 160.0847 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.5983 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6971 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7791 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.757 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9621 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.9738 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.186 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4339 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.5772 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.263 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.9849 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3221 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.4819 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2703 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1547 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4907 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8255 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.5105 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.2703 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3937 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.1669 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.2308 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2752 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3271 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.3914 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0064 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.5207 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0593 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0688 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3926 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.8295 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.986 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5696 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.6148 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9393 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0785 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4372 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7019 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5023 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0565 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6823 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.7589 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.114 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.1757 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.1208 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0098 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6733 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.2092 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.9188 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.1987 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4696 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7099 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9011 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3393 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.3994 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.5347 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.4032 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.6627 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8979 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6127 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1676 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3218 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8477 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0347 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2165 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9011 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0187 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.861 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.482 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3604 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0846 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.97 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7583 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1871 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0362 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9783 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9816 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0329 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.116 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9974 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8695 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0119 -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 0.415810D+01 0.105688D+02 0.352539D+02 x 0.455408D-01 0.115753D+00 0.386111D+00 y -0.342429D+01 -0.870368D+01 -0.290324D+02 z 0.235838D+01 0.599441D+01 0.199952D+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 0.585255D+03 0.867258D+02 0.964955D+02 aniso 0.764932D+03 0.113351D+03 0.126120D+03 xx 0.265054D+03 0.392770D+02 0.437016D+02 yx -0.510917D+02 -0.757101D+01 -0.842388D+01 yy 0.481260D+03 0.713153D+02 0.793490D+02 zx -0.381805D+01 -0.565777D+00 -0.629511D+00 zy -0.213947D+03 -0.317037D+02 -0.352751D+02 zz 0.100945D+04 0.149585D+03 0.166436D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.87878083 17.74102807 0.01632664 9 -0.70763713 10.23799163 -10.04782036 9 5.57945553 18.40461245 -10.65670785 8 5.05599305 14.18645078 -3.77458174 1 3.28355430 13.78288357 -3.62876332 7 10.02365222 9.10718605 -7.54302175 7 9.40303508 12.65574248 -9.84420568 7 9.03735261 13.12848195 -7.34069515 7 3.44764763 21.90891181 -2.58750363 7 -0.31329633 34.68940221 2.87142212 6 9.98541340 10.22978215 -9.86266312 6 9.41563411 10.98000896 -6.01037332 6 8.32212306 15.62140228 -6.46090111 6 5.44851308 15.84675630 -5.84885618 6 3.77265691 15.10362335 -8.19346777 6 2.21096637 12.96891283 -8.08902157 6 0.79761040 12.31905574 -10.19612978 6 0.77944876 13.78230170 -12.38854150 6 2.37870478 15.83995142 -12.47910772 6 3.85344851 16.45373811 -10.45953276 6 4.77201310 18.48781398 -5.20163242 6 4.03642768 19.45856165 -2.89004382 6 3.03723688 20.45577725 1.50075720 6 2.90841275 22.50074121 -0.18200475 6 2.21978812 25.11302991 0.50820362 6 1.89952112 25.83966645 3.03807384 6 1.24805569 28.30241147 3.65464121 6 0.90372125 30.09557260 1.73395530 6 1.22327685 29.39003987 -0.80152349 6 1.87647579 26.92402798 -1.39889264 6 0.23078761 32.63640448 2.36179742 1 10.40679676 9.24044255 -11.59563183 1 9.22930064 10.88573194 -3.98376879 1 2.13629885 11.73515840 -6.46177991 1 -0.55137429 13.32837714 -13.88467752 1 4.83760412 19.85534960 -6.72320942 1 2.65801317 20.45390071 3.50429244 1 2.17072965 24.49344037 4.55455773 1 1.00928141 28.84627831 5.61212412 1 0.95830734 30.77386326 -2.28494443 1 2.12378967 26.37573354 -3.35253826 1 8.84710216 16.96721815 -7.91897241 1 9.36238595 16.04455975 -4.73167000 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.415810D+01 0.105688D+02 0.352539D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.415810D+01 0.105688D+02 0.352539D+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 0.585255D+03 0.867258D+02 0.964955D+02 aniso 0.764932D+03 0.113351D+03 0.126120D+03 xx 0.264673D+03 0.392206D+02 0.436388D+02 yx -0.378182D+02 -0.560408D+01 -0.623539D+01 yy 0.639207D+03 0.947206D+02 0.105391D+03 zx 0.316269D+02 0.468663D+01 0.521458D+01 zy 0.322836D+03 0.478393D+02 0.532284D+02 zz 0.851884D+03 0.126236D+03 0.140457D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1065309166,5.3 301624591,7.7137734647\F,-0.4014908326,7.4497981166,1.4499837806\F,2.9 465834957,10.1857315114,4.7897232144\O,2.6966405136,5.9187801899,5.020 1099207\H,1.7583941509,5.7286940693,4.898277673\N,5.2879014502,6.05147 29256,1.6467788875\N,4.9569804131,8.117612775,2.5061280468\N,4.7794337 584,7.1674014459,3.4656594482\N,1.8760049204,7.7146778472,8.7510852777 \N,-0.0434867727,9.1607020081,15.9809136995\C,5.2576428314,7.399210324 5,1.4400049777\C,4.9807632884,5.9438891512,2.9264644244\C,4.413670863, 7.5301377695,4.8202522694\C,2.8973718969,7.3223096359,5.1188113589\C,1 .994762959,8.1158907476,4.1009689997\C,1.1625191655,7.4248250928,3.211 0839105\C,0.4004692912,8.143703533,2.3036524628\C,0.3826090927,9.53831 22943,2.2834001951\C,1.2345759091,10.2003116555,3.14365118\C,2.0284911 311,9.508938703,4.0087357391\C,2.5512054879,7.8309831522,6.4679333756\ C,2.178333989,7.1127738844,7.5890324182\C,1.678110322,5.4956079651,9.3 472430773\C,1.606419963,6.8423985696,9.734103714\C,1.2539994642,7.3236 671105,11.0836600759\C,1.1014098254,6.4383211044,12.1614854616\C,0.767 7693851,6.9069050824,13.4235544772\C,0.5798987944,8.2811384595,13.6305 212467\C,0.7321437695,9.1752613476,12.5602134597\C,1.0668027952,8.6973 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