Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_chloroform.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28446.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= 28448. 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=chloroform) -------------------------------------------------------------------- 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=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 1 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1755.12277660 A.U. after 23 cycles NFock= 23 Conv=0.61D-09 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93284 -24.69938 -24.69445 -19.17197 -14.41635 Alpha occ. eigenvalues -- -14.36006 -14.35232 -14.33405 -14.32048 -10.29939 Alpha occ. eigenvalues -- -10.28449 -10.27143 -10.26458 -10.26414 -10.25967 Alpha occ. eigenvalues -- -10.25125 -10.24859 -10.24754 -10.24104 -10.23337 Alpha occ. eigenvalues -- -10.22999 -10.22946 -10.22460 -10.21718 -10.21602 Alpha occ. eigenvalues -- -10.21372 -10.20848 -10.19949 -10.19189 -10.17186 Alpha occ. eigenvalues -- -8.01780 -5.98022 -5.97653 -5.97464 -1.23796 Alpha occ. eigenvalues -- -1.22984 -1.09768 -1.08189 -1.01364 -0.93610 Alpha occ. eigenvalues -- -0.92558 -0.90270 -0.88620 -0.86445 -0.85045 Alpha occ. eigenvalues -- -0.84876 -0.82184 -0.78949 -0.78779 -0.76383 Alpha occ. eigenvalues -- -0.75689 -0.73507 -0.68741 -0.67669 -0.64935 Alpha occ. eigenvalues -- -0.64726 -0.63372 -0.62704 -0.61834 -0.60903 Alpha occ. eigenvalues -- -0.59385 -0.58366 -0.56691 -0.56071 -0.55132 Alpha occ. eigenvalues -- -0.54317 -0.53200 -0.51956 -0.51558 -0.50787 Alpha occ. eigenvalues -- -0.49567 -0.48591 -0.48231 -0.47632 -0.47401 Alpha occ. eigenvalues -- -0.46599 -0.46151 -0.45838 -0.45151 -0.44910 Alpha occ. eigenvalues -- -0.44291 -0.44230 -0.43420 -0.43075 -0.42561 Alpha occ. eigenvalues -- -0.42363 -0.40479 -0.40168 -0.39610 -0.38914 Alpha occ. eigenvalues -- -0.38730 -0.38159 -0.37852 -0.36665 -0.35837 Alpha occ. eigenvalues -- -0.34874 -0.33922 -0.33620 -0.32977 -0.32308 Alpha occ. eigenvalues -- -0.30911 -0.29978 -0.29387 -0.28533 -0.27506 Alpha occ. eigenvalues -- -0.27172 -0.25328 -0.20359 Alpha virt. eigenvalues -- -0.17231 -0.09309 -0.04907 -0.03792 -0.02414 Alpha virt. eigenvalues -- -0.02300 -0.01925 -0.01723 -0.00873 -0.00657 Alpha virt. eigenvalues -- 0.00212 0.00334 0.00799 0.00859 0.01118 Alpha virt. eigenvalues -- 0.01288 0.01971 0.02131 0.02450 0.02837 Alpha virt. eigenvalues -- 0.02954 0.03294 0.03618 0.03974 0.04336 Alpha virt. eigenvalues -- 0.04547 0.04928 0.05173 0.05693 0.05884 Alpha virt. eigenvalues -- 0.06187 0.06597 0.06619 0.06870 0.07170 Alpha virt. eigenvalues -- 0.07507 0.07662 0.08080 0.08273 0.08487 Alpha virt. eigenvalues -- 0.08769 0.09147 0.09585 0.09704 0.10008 Alpha virt. eigenvalues -- 0.10258 0.10316 0.10647 0.10680 0.11090 Alpha virt. eigenvalues -- 0.11302 0.11766 0.12053 0.12156 0.12272 Alpha virt. eigenvalues -- 0.12507 0.12583 0.12648 0.12817 0.12982 Alpha virt. eigenvalues -- 0.13062 0.13278 0.13490 0.13748 0.13924 Alpha virt. eigenvalues -- 0.14118 0.14210 0.14561 0.14748 0.15009 Alpha virt. eigenvalues -- 0.15200 0.15434 0.15534 0.15819 0.16039 Alpha virt. eigenvalues -- 0.16396 0.16497 0.16809 0.17245 0.17483 Alpha virt. eigenvalues -- 0.17718 0.18073 0.18240 0.18525 0.18616 Alpha virt. eigenvalues -- 0.18762 0.19000 0.19109 0.19568 0.19653 Alpha virt. eigenvalues -- 0.20118 0.20350 0.20451 0.20568 0.20939 Alpha virt. eigenvalues -- 0.21042 0.21566 0.21829 0.22065 0.22425 Alpha virt. eigenvalues -- 0.22550 0.22829 0.22914 0.23245 0.23365 Alpha virt. eigenvalues -- 0.23574 0.23976 0.24104 0.24262 0.24553 Alpha virt. eigenvalues -- 0.24934 0.25028 0.25219 0.25645 0.25701 Alpha virt. eigenvalues -- 0.25781 0.26050 0.26455 0.26604 0.26716 Alpha virt. eigenvalues -- 0.27066 0.27274 0.27426 0.27774 0.28094 Alpha virt. eigenvalues -- 0.28375 0.28472 0.28852 0.28902 0.29157 Alpha virt. eigenvalues -- 0.29656 0.29772 0.30159 0.30269 0.30444 Alpha virt. eigenvalues -- 0.30682 0.30849 0.31112 0.31361 0.31909 Alpha virt. eigenvalues -- 0.32245 0.32525 0.32792 0.33132 0.33607 Alpha virt. eigenvalues -- 0.33920 0.34474 0.34742 0.34962 0.35241 Alpha virt. eigenvalues -- 0.35454 0.35643 0.36092 0.36539 0.36692 Alpha 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3.10248 3.11004 3.11572 3.12476 Alpha virt. eigenvalues -- 3.13497 3.14619 3.18240 3.19047 3.19192 Alpha virt. eigenvalues -- 3.19534 3.20706 3.23719 3.25625 3.26390 Alpha virt. eigenvalues -- 3.30439 3.33199 3.35142 3.37774 3.41720 Alpha virt. eigenvalues -- 3.43390 3.45253 3.46496 3.50321 3.51656 Alpha virt. eigenvalues -- 3.54381 3.56445 3.57319 3.60089 3.62940 Alpha virt. eigenvalues -- 3.66224 3.66715 3.66916 3.71640 3.74541 Alpha virt. eigenvalues -- 3.78093 3.80417 3.81073 3.82320 3.84160 Alpha virt. eigenvalues -- 3.85357 3.86592 3.89085 3.89339 3.91909 Alpha virt. eigenvalues -- 3.93667 3.95606 3.96083 3.96846 3.97651 Alpha virt. eigenvalues -- 3.98582 3.99959 4.00655 4.04108 4.05181 Alpha virt. eigenvalues -- 4.07874 4.10594 4.12426 4.13265 4.13975 Alpha virt. eigenvalues -- 4.16931 4.18975 4.24385 4.27274 4.42581 Alpha virt. eigenvalues -- 4.46889 4.55066 4.60394 4.64401 4.80450 Alpha virt. eigenvalues -- 4.81384 4.83872 4.86054 4.88032 5.07449 Alpha virt. eigenvalues -- 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0.130829 0.021186 23 C -5.257219 0.000028 0.001167 0.007955 0.022613 -0.000268 24 C 3.991790 -0.000041 -0.008408 -0.083759 0.059478 0.000735 25 C 0.426037 0.000001 -0.000427 -0.000062 0.007720 0.000010 26 C -0.479264 0.000000 -0.000008 -0.002836 0.007218 0.000004 27 C -0.260045 0.000000 0.000006 -0.000098 0.001001 -0.000000 28 C -0.025953 -0.000000 -0.000006 0.000038 0.000047 0.000000 29 C 0.095621 -0.000000 -0.000058 0.000526 -0.001714 -0.000001 30 C 0.714005 -0.000002 0.000037 0.004613 -0.006090 -0.000008 31 C -0.020066 -0.000000 -0.000000 0.000002 0.000009 -0.000000 32 H 0.000173 -0.000109 -0.000050 -0.000178 0.000198 -0.072725 33 H 0.002408 -0.000088 -0.000057 -0.003524 -0.000371 -0.055789 34 H 0.013298 -0.021964 0.001404 0.010290 -0.035749 0.002884 35 H -0.000005 -0.005403 0.004236 -0.000309 -0.000626 -0.000200 36 H 0.021316 -0.000289 0.013633 0.023755 0.009568 -0.000844 37 H -0.234266 0.000000 -0.000009 -0.000477 -0.001553 0.000001 38 H 0.046418 0.000000 0.000004 0.000052 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0.773358 22 C -0.007570 1.571795 1.076222 23.235568 1.340507 -6.865867 23 C -0.031990 -0.109654 0.495181 1.340507 18.867593 -7.456667 24 C -0.037568 0.099344 0.773358 -6.865867 -7.456667 18.123120 25 C -0.011337 0.027175 -0.043686 -0.250082 -1.248613 1.103729 26 C -0.003085 -0.000420 0.176100 -1.661301 1.169013 -0.426612 27 C 0.000001 -0.001605 0.022551 0.588044 -0.337401 0.104278 28 C 0.000170 0.002366 -0.028179 -0.128314 -0.183414 -0.736241 29 C 0.004602 -0.008911 0.102733 -0.377392 0.247349 0.039482 30 C 0.014705 0.029458 -0.357329 -0.149385 -2.509507 0.338740 31 C -0.000007 -0.000001 -0.002943 0.039568 -0.009640 0.347727 32 H 0.005604 -0.004762 0.001200 0.000717 0.000032 0.000028 33 H -0.005347 0.013465 0.012014 0.003040 -0.002909 0.002016 34 H 0.062973 0.040708 0.031765 0.022653 0.001449 -0.006368 35 H -0.099420 0.156725 -0.002880 -0.004775 0.000031 -0.000484 36 H 0.135336 0.146499 0.267054 0.083531 -0.032506 -0.045439 37 H 0.000513 0.000023 0.009527 0.161727 0.630210 -0.252003 38 H -0.000187 -0.000013 0.000396 -0.071302 -0.053498 -0.004254 39 H 0.000007 -0.000006 0.000210 0.007167 0.013884 0.003825 40 H -0.000194 -0.000334 0.002091 0.004948 0.006076 0.002721 41 H 0.003326 0.004690 -0.005206 -0.024162 -0.002999 0.020847 42 H 0.005501 0.022628 0.170913 0.127497 -0.000088 0.026478 43 H -0.025891 -0.126060 -0.140789 -0.093552 0.054574 -0.075627 25 26 27 28 29 30 1 S 0.426037 -0.479264 -0.260045 -0.025953 0.095621 0.714005 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000427 -0.000008 0.000006 -0.000006 -0.000058 0.000037 4 O -0.000062 -0.002836 -0.000098 0.000038 0.000526 0.004613 5 H 0.007720 0.007218 0.001001 0.000047 -0.001714 -0.006090 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000009 -0.000019 0.000002 0.000000 0.000005 0.000078 8 N -0.001450 -0.000508 0.000010 0.000004 0.000166 0.001650 9 N -0.436001 -0.227337 -0.054325 0.009327 0.176465 0.503211 10 N 0.043457 0.043540 -0.037561 0.974441 0.033882 0.005838 11 C 0.000016 0.000026 -0.000001 0.000001 0.000002 0.000011 12 C -0.000701 -0.000354 -0.000003 0.000001 0.000122 0.000835 13 C 0.002569 0.001373 -0.002160 -0.000195 -0.001209 -0.022721 14 C -0.228601 -0.163095 0.037305 -0.013432 0.058779 0.059568 15 C 0.024682 0.020115 0.004792 -0.000550 0.009567 0.004602 16 C -0.021762 -0.001886 0.001078 -0.000268 0.003593 -0.004067 17 C -0.006263 -0.000859 0.000078 -0.000112 0.000665 -0.002216 18 C 0.002227 0.000514 0.000025 0.000087 -0.000298 0.000738 19 C -0.011337 -0.003085 0.000001 0.000170 0.004602 0.014705 20 C 0.027175 -0.000420 -0.001605 0.002366 -0.008911 0.029458 21 C -0.043686 0.176100 0.022551 -0.028179 0.102733 -0.357329 22 C -0.250082 -1.661301 0.588044 -0.128314 -0.377392 -0.149385 23 C -1.248613 1.169013 -0.337401 -0.183414 0.247349 -2.509507 24 C 1.103729 -0.426612 0.104278 -0.736241 0.039482 0.338740 25 C 9.774859 1.215356 -2.360275 0.561797 -1.946444 0.597502 26 C 1.215356 9.280041 -0.364919 0.695951 -0.723845 -0.846332 27 C -2.360275 -0.364919 11.258635 -1.075195 -1.993491 -0.448215 28 C 0.561797 0.695951 -1.075195 15.876783 0.266493 -0.106774 29 C -1.946444 -0.723845 -1.993491 0.266493 11.445834 -0.880584 30 C 0.597502 -0.846332 -0.448215 -0.106774 -0.880584 9.328477 31 C -2.040967 -1.636908 1.303403 -12.161037 -0.382689 -0.339275 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000206 -0.000012 -0.000000 -0.000001 -0.000010 0.000026 34 H -0.001156 -0.000388 -0.000067 0.000015 0.000078 0.000487 35 H 0.000025 0.000001 0.000001 0.000000 -0.000008 -0.000018 36 H 0.059989 0.008556 0.005549 -0.001035 -0.036253 -0.027516 37 H -0.085051 -0.005641 0.037381 0.001825 -0.001027 -0.067424 38 H -0.033894 0.502854 0.009954 -0.009984 -0.042763 0.005966 39 H 0.064244 -0.032011 0.269170 0.003290 0.074576 0.014145 40 H 0.051712 0.029483 0.060997 -0.031090 0.284669 -0.026055 41 H -0.097842 -0.018297 -0.039956 -0.036906 0.073609 0.434009 42 H 0.000378 0.001109 -0.000208 0.000006 -0.000498 -0.001405 43 H -0.003798 -0.000882 0.000393 -0.000342 0.000186 -0.004669 31 32 33 34 35 36 1 S -0.020066 0.000173 0.002408 0.013298 -0.000005 0.021316 2 F -0.000000 -0.000109 -0.000088 -0.021964 -0.005403 -0.000289 3 F -0.000000 -0.000050 -0.000057 0.001404 0.004236 0.013633 4 O 0.000002 -0.000178 -0.003524 0.010290 -0.000309 0.023755 5 H 0.000009 0.000198 -0.000371 -0.035749 -0.000626 0.009568 6 N -0.000000 -0.072725 -0.055789 0.002884 -0.000200 -0.000844 7 N 0.000000 -0.078571 0.011574 0.000950 0.002295 -0.002157 8 N -0.000000 0.013450 -0.094779 0.017423 -0.000356 -0.003763 9 N -0.003755 -0.000001 -0.000320 0.001124 0.000058 -0.064916 10 N -0.803791 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.441836 0.026401 0.010401 0.000251 0.001006 12 C 0.000000 0.020284 0.427243 -0.017882 0.000463 -0.002998 13 C 0.000077 0.010327 -0.010439 -0.065790 -0.003286 -0.032517 14 C -0.000498 -0.004004 0.014599 -0.085073 -0.014099 -0.212969 15 C -0.000232 0.001068 0.022819 -0.181709 -0.016906 -0.079118 16 C 0.000035 0.000521 -0.014877 0.431996 -0.094881 -0.043764 17 C 0.000002 -0.006565 -0.014535 0.066016 -0.254181 -0.025808 18 C 0.000000 -0.004310 0.001924 -0.068192 0.547594 0.011864 19 C -0.000007 0.005604 -0.005347 0.062973 -0.099420 0.135336 20 C -0.000001 -0.004762 0.013465 0.040708 0.156725 0.146499 21 C -0.002943 0.001200 0.012014 0.031765 -0.002880 0.267054 22 C 0.039568 0.000717 0.003040 0.022653 -0.004775 0.083531 23 C -0.009640 0.000032 -0.002909 0.001449 0.000031 -0.032506 24 C 0.347727 0.000028 0.002016 -0.006368 -0.000484 -0.045439 25 C -2.040967 0.000001 0.000206 -0.001156 0.000025 0.059989 26 C -1.636908 0.000000 -0.000012 -0.000388 0.000001 0.008556 27 C 1.303403 -0.000000 -0.000000 -0.000067 0.000001 0.005549 28 C -12.161037 0.000000 -0.000001 0.000015 0.000000 -0.001035 29 C -0.382689 0.000000 -0.000010 0.000078 -0.000008 -0.036253 30 C -0.339275 0.000002 0.000026 0.000487 -0.000018 -0.027516 31 C 23.631472 0.000000 0.000000 0.000001 -0.000000 -0.000881 32 H 0.000000 0.477899 0.000433 -0.000434 -0.000238 0.000217 33 H 0.000000 0.000433 0.474586 -0.003420 0.000027 -0.000386 34 H 0.000001 -0.000434 -0.003420 0.574485 -0.001202 -0.007652 35 H -0.000000 -0.000238 0.000027 -0.001202 0.560389 -0.000023 36 H -0.000881 0.000217 -0.000386 -0.007652 -0.000023 0.572148 37 H 0.004481 -0.000000 -0.000230 0.000436 -0.000002 0.000428 38 H 0.034044 0.000000 0.000019 -0.000045 0.000000 -0.000198 39 H -0.125524 -0.000000 -0.000000 -0.000000 -0.000000 0.000012 40 H -0.092330 -0.000000 0.000000 -0.000002 0.000000 0.000955 41 H 0.038367 0.000000 0.000005 0.000042 -0.000017 -0.011505 42 H 0.000016 -0.000780 0.002161 0.007066 -0.001057 -0.029364 43 H -0.000007 0.000531 -0.009224 -0.002993 0.000247 -0.001085 37 38 39 40 41 42 1 S -0.234266 0.046418 -0.001660 -0.001104 0.010991 -0.009175 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000047 3 F -0.000009 0.000004 -0.000000 0.000003 -0.000015 -0.026420 4 O -0.000477 0.000052 0.000001 -0.000002 0.000160 0.002433 5 H -0.001553 0.000270 0.000001 0.000002 0.000042 -0.003497 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008669 7 N 0.000024 -0.000003 0.000000 0.000000 -0.000009 0.007969 8 N 0.000224 -0.000041 0.000001 -0.000002 0.000118 -0.052549 9 N -0.008021 0.003514 -0.000087 -0.000742 0.010757 -0.006800 10 N 0.000004 -0.000422 0.001424 0.001399 -0.000661 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000002 0.003758 12 C 0.000000 -0.000019 0.000000 -0.000000 0.000003 -0.014602 13 C -0.005942 0.001588 -0.000045 0.000082 -0.000352 0.282003 14 C 0.008889 -0.006218 0.000509 0.000878 -0.010053 -0.067199 15 C -0.007177 0.000079 0.000012 0.000335 -0.006905 -0.141442 16 C 0.004983 -0.000717 0.000013 0.000046 -0.001388 -0.012080 17 C 0.001017 -0.000118 0.000002 0.000020 -0.000923 0.011874 18 C -0.000107 0.000014 -0.000001 -0.000020 0.000312 -0.002861 19 C 0.000513 -0.000187 0.000007 -0.000194 0.003326 0.005501 20 C 0.000023 -0.000013 -0.000006 -0.000334 0.004690 0.022628 21 C 0.009527 0.000396 0.000210 0.002091 -0.005206 0.170913 22 C 0.161727 -0.071302 0.007167 0.004948 -0.024162 0.127497 23 C 0.630210 -0.053498 0.013884 0.006076 -0.002999 -0.000088 24 C -0.252003 -0.004254 0.003825 0.002721 0.020847 0.026478 25 C -0.085051 -0.033894 0.064244 0.051712 -0.097842 0.000378 26 C -0.005641 0.502854 -0.032011 0.029483 -0.018297 0.001109 27 C 0.037381 0.009954 0.269170 0.060997 -0.039956 -0.000208 28 C 0.001825 -0.009984 0.003290 -0.031090 -0.036906 0.000006 29 C -0.001027 -0.042763 0.074576 0.284669 0.073609 -0.000498 30 C -0.067424 0.005966 0.014145 -0.026055 0.434009 -0.001405 31 C 0.004481 0.034044 -0.125524 -0.092330 0.038367 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000780 33 H -0.000230 0.000019 -0.000000 0.000000 0.000005 0.002161 34 H 0.000436 -0.000045 -0.000000 -0.000002 0.000042 0.007066 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000017 -0.001057 36 H 0.000428 -0.000198 0.000012 0.000955 -0.011505 -0.029364 37 H 0.449728 -0.032333 0.005110 -0.000502 0.002407 0.000113 38 H -0.032333 0.589563 -0.036056 0.004077 -0.007784 -0.000023 39 H 0.005110 -0.036056 0.499500 -0.004208 0.003768 -0.000001 40 H -0.000502 0.004077 -0.004208 0.496458 -0.027866 -0.000026 41 H 0.002407 -0.007784 0.003768 -0.027866 0.502868 0.000645 42 H 0.000113 -0.000023 -0.000001 -0.000026 0.000645 0.476727 43 H -0.000195 0.000240 -0.000006 0.000056 -0.000985 -0.036478 43 1 S -0.046698 2 F 0.000015 3 F 0.008815 4 O 0.001385 5 H 0.001394 6 N -0.000496 7 N -0.011843 8 N -0.002104 9 N 0.004149 10 N 0.000000 11 C -0.007420 12 C 0.002447 13 C 0.530341 14 C 0.127223 15 C -0.009068 16 C 0.053589 17 C 0.031525 18 C -0.007995 19 C -0.025891 20 C -0.126060 21 C -0.140789 22 C -0.093552 23 C 0.054574 24 C -0.075627 25 C -0.003798 26 C -0.000882 27 C 0.000393 28 C -0.000342 29 C 0.000186 30 C -0.004669 31 C -0.000007 32 H 0.000531 33 H -0.009224 34 H -0.002993 35 H 0.000247 36 H -0.001085 37 H -0.000195 38 H 0.000240 39 H -0.000006 40 H 0.000056 41 H -0.000985 42 H -0.036478 43 H 0.526015 Mulliken charges: 1 1 S -0.457308 2 F -0.174177 3 F -0.112460 4 O -0.166624 5 H 0.246307 6 N -0.203520 7 N -0.127822 8 N 0.127886 9 N 0.270133 10 N -0.218467 11 C -0.112600 12 C 0.009736 13 C -0.652234 14 C 0.768538 15 C 1.399412 16 C -0.063551 17 C -0.609550 18 C -0.043588 19 C -0.193006 20 C -1.115255 21 C -0.438531 22 C 0.175812 23 C 0.714005 24 C -0.972800 25 C 0.854712 26 C -0.554439 27 C -0.729132 28 C 2.146386 29 C -0.521811 30 C -0.259111 31 C -1.778653 32 H 0.198207 33 H 0.201349 34 H 0.202143 35 H 0.228034 36 H 0.301561 37 H 0.382887 38 H 0.100818 39 H 0.238733 40 H 0.237470 41 H 0.186863 42 H 0.248565 43 H 0.265083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.457308 2 F -0.174177 3 F -0.112460 4 O 0.079684 6 N -0.203520 7 N -0.127822 8 N 0.127886 9 N 0.270133 10 N -0.218467 11 C 0.085607 12 C 0.211085 13 C -0.138586 14 C 0.768538 15 C 1.399412 16 C 0.138592 17 C -0.609550 18 C 0.184446 19 C -0.193006 20 C -1.115255 21 C -0.136970 22 C 0.175812 23 C 1.096892 24 C -0.972800 25 C 0.854712 26 C -0.453621 27 C -0.490399 28 C 2.146386 29 C -0.284340 30 C -0.072248 31 C -1.778653 Electronic spatial extent (au): = 102135.2207 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2941 Y= -9.9475 Z= 6.9539 Tot= 12.1407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.2682 YY= -334.1128 ZZ= -181.6410 XY= -10.9127 XZ= 38.6075 YZ= -36.1706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.7392 YY= -99.1055 ZZ= 53.3663 XY= -10.9127 XZ= 38.6075 YZ= -36.1706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1191.6523 YYY= -5988.1832 ZZZ= -5250.6228 XYY= -589.4142 XXY= -1448.7177 XXZ= -1186.5656 XZZ= 65.5279 YZZ= -2342.5506 YYZ= -2118.6324 XYZ= 181.2883 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8124.8002 YYYY= -86067.0200 ZZZZ= -113588.1593 XXXY= -8597.5766 XXXZ= -5598.1370 YYYX= -11185.2474 YYYZ= -39637.6873 ZZZX= -981.2059 ZZZY= -52861.7801 XXYY= -12916.5138 XXZZ= -12810.1235 YYZZ= -36663.5284 XXYZ= -9326.6338 YYXZ= -1283.1252 ZZXY= -131.3798 N-N= 2.787754872508D+03 E-N=-9.687970300480D+03 KE= 1.749278209164D+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 -0.001516436 0.001539077 0.004500502 2 9 -0.002111178 -0.002898658 -0.003252396 3 9 0.003027448 0.002928963 0.002824288 4 8 0.000371769 0.000921300 -0.000357108 5 1 0.000439352 0.000017991 0.000288217 6 7 0.000285572 0.001558004 -0.001751254 7 7 0.000034212 -0.001998040 -0.000185080 8 7 -0.000163222 -0.001984408 -0.001870684 9 7 -0.000443408 -0.000089566 0.002582106 10 7 -0.000226474 0.000355191 0.000861368 11 6 0.001081097 0.002018271 -0.003685957 12 6 -0.001480541 -0.000014801 0.005395729 13 6 0.001175249 0.000712874 0.003708236 14 6 -0.002599081 -0.004144847 -0.001827294 15 6 0.002350746 0.000459353 0.002450724 16 6 0.000161004 -0.001575403 -0.001614270 17 6 0.001909581 0.003757268 0.003932990 18 6 -0.001730364 -0.005653574 -0.000547707 19 6 0.003035914 0.012567163 0.002743252 20 6 -0.006581777 -0.008340477 -0.006918610 21 6 -0.000083414 -0.000162385 0.002113931 22 6 0.000448538 -0.002570652 -0.002013322 23 6 0.001666560 -0.003799999 -0.005918320 24 6 0.000046694 0.005630311 -0.000933859 25 6 -0.000328077 0.000300900 0.000842722 26 6 0.000511556 -0.002013904 -0.000433775 27 6 -0.000221245 -0.000838660 0.001699439 28 6 0.000376805 -0.000748500 -0.001245810 29 6 -0.000301241 0.002290584 0.000085503 30 6 0.000019484 0.000580535 -0.000381976 31 6 0.000366404 -0.000475818 -0.001386692 32 1 -0.000010375 -0.000085044 0.000195288 33 1 0.000171927 0.000651130 0.000134067 34 1 -0.000296739 0.000505338 0.001186291 35 1 0.000534765 -0.000256601 -0.000211787 36 1 0.000232002 0.000011973 0.000018848 37 1 0.000307188 0.000240366 -0.000286848 38 1 -0.000353897 0.000886267 0.000235027 39 1 0.000144343 0.000197268 -0.000889292 40 1 0.000169853 -0.000660928 -0.000418524 41 1 -0.000287090 0.000010376 0.000861885 42 1 0.000060610 -0.000111364 0.000095220 43 1 -0.000194113 0.000283126 -0.000625068 ------------------------------------------------------------------- Cartesian Forces: Max 0.012567163 RMS 0.002395935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007609997 RMS 0.001237371 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-1.39035916D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05415439 RMS(Int)= 0.00138370 Iteration 2 RMS(Cart)= 0.00220543 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00001554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00155 0.00000 -0.00577 -0.00578 3.38185 R2 3.22244 -0.00525 0.00000 -0.01494 -0.01495 3.20749 R3 2.56141 0.00479 0.00000 0.00886 0.00886 2.57027 R4 2.59435 0.00505 0.00000 0.00998 0.00998 2.60433 R5 1.82556 -0.00047 0.00000 -0.00086 -0.00086 1.82470 R6 2.69239 -0.00105 0.00000 -0.00250 -0.00250 2.68989 R7 2.57700 0.00029 0.00000 0.00092 0.00093 2.57793 R8 2.48990 0.00398 0.00000 0.00650 0.00650 2.49640 R9 2.57499 0.00119 0.00000 0.00191 0.00191 2.57691 R10 2.49371 0.00024 0.00000 0.00045 0.00045 2.49417 R11 2.55979 -0.00276 0.00000 -0.00533 -0.00534 2.55445 R12 2.73367 0.00159 0.00000 0.00410 0.00410 2.73776 R13 2.53329 0.00115 0.00000 0.00206 0.00206 2.53536 R14 2.54204 -0.00303 0.00000 -0.00534 -0.00534 2.53671 R15 2.18375 0.00096 0.00000 0.00073 0.00073 2.18448 R16 2.04061 -0.00021 0.00000 -0.00058 -0.00058 2.04003 R17 2.03882 -0.00050 0.00000 -0.00138 -0.00138 2.03744 R18 2.94403 0.00079 0.00000 0.00292 0.00292 2.94696 R19 2.05332 -0.00008 0.00000 -0.00022 -0.00022 2.05310 R20 2.06356 -0.00066 0.00000 -0.00191 -0.00191 2.06165 R21 2.97774 0.00019 0.00000 0.00076 0.00076 2.97850 R22 2.80067 0.00002 0.00000 0.00005 0.00005 2.80072 R23 2.64700 -0.00098 0.00000 -0.00244 -0.00246 2.64454 R24 2.63931 0.00097 0.00000 0.00218 0.00218 2.64149 R25 2.62107 -0.00064 0.00000 -0.00167 -0.00169 2.61938 R26 2.04515 -0.00058 0.00000 -0.00161 -0.00161 2.04353 R27 2.63921 0.00034 0.00000 0.00067 0.00067 2.63988 R28 2.59432 0.00507 0.00000 0.01030 0.01032 2.60464 R29 2.05420 -0.00034 0.00000 -0.00096 -0.00096 2.05324 R30 2.57028 0.00166 0.00000 0.00343 0.00345 2.57373 R31 2.61740 -0.00236 0.00000 -0.00489 -0.00489 2.61251 R32 2.04651 0.00002 0.00000 0.00004 0.00004 2.04655 R33 2.64155 0.00373 0.00000 0.00807 0.00807 2.64963 R34 2.04038 -0.00040 0.00000 -0.00112 -0.00112 2.03926 R35 2.78828 -0.00016 0.00000 -0.00045 -0.00045 2.78783 R36 2.65118 0.00027 0.00000 0.00060 0.00060 2.65178 R37 2.65174 0.00072 0.00000 0.00158 0.00158 2.65332 R38 2.62092 -0.00040 0.00000 -0.00082 -0.00082 2.62010 R39 2.04862 -0.00096 0.00000 -0.00269 -0.00269 2.04594 R40 2.65020 0.00036 0.00000 0.00080 0.00080 2.65100 R41 2.04793 -0.00082 0.00000 -0.00230 -0.00230 2.04562 R42 2.65071 0.00043 0.00000 0.00095 0.00095 2.65166 R43 2.70252 -0.00055 0.00000 -0.00134 -0.00134 2.70118 R44 2.62073 -0.00081 0.00000 -0.00169 -0.00169 2.61904 R45 2.04811 -0.00073 0.00000 -0.00205 -0.00205 2.04606 R46 2.04580 -0.00068 0.00000 -0.00190 -0.00190 2.04390 A1 1.54841 -0.00022 0.00000 -0.00127 -0.00131 1.54711 A2 1.91707 0.00010 0.00000 0.00063 0.00063 1.91770 A3 1.79240 0.00138 0.00000 0.00746 0.00746 1.79985 A4 1.78857 0.00216 0.00000 0.00810 0.00811 1.79668 A5 1.90663 -0.00005 0.00000 -0.00101 -0.00101 1.90562 A6 2.11008 0.00106 0.00000 0.00465 0.00465 2.11473 A7 2.26629 -0.00101 0.00000 -0.00356 -0.00356 2.26273 A8 1.97121 -0.00146 0.00000 -0.00557 -0.00558 1.96563 A9 2.00931 -0.00265 0.00000 -0.01087 -0.01086 1.99845 A10 2.15094 0.00133 0.00000 0.00545 0.00545 2.15639 A11 2.12291 0.00132 0.00000 0.00542 0.00542 2.12833 A12 1.92786 -0.00085 0.00000 -0.00368 -0.00368 1.92417 A13 2.21064 0.00085 0.00000 0.00448 0.00447 2.21512 A14 2.14468 0.00000 0.00000 -0.00079 -0.00079 2.14389 A15 1.97745 -0.00091 0.00000 -0.00444 -0.00444 1.97301 A16 1.87540 0.00033 0.00000 0.00145 0.00145 1.87685 A17 1.90493 0.00007 0.00000 -0.00114 -0.00114 1.90379 A18 1.92341 0.00023 0.00000 0.00135 0.00135 1.92476 A19 1.87685 0.00043 0.00000 0.00234 0.00233 1.87918 A20 1.90503 -0.00014 0.00000 0.00053 0.00053 1.90555 A21 1.82617 0.00007 0.00000 0.00212 0.00212 1.82829 A22 1.94565 0.00012 0.00000 0.00586 0.00585 1.95150 A23 1.94158 0.00057 0.00000 0.00496 0.00497 1.94655 A24 1.93866 0.00046 0.00000 0.00090 0.00086 1.93952 A25 1.94179 -0.00107 0.00000 -0.01063 -0.01063 1.93116 A26 1.87138 -0.00014 0.00000 -0.00310 -0.00314 1.86825 A27 2.09670 -0.00115 0.00000 -0.00411 -0.00411 2.09259 A28 2.12502 0.00189 0.00000 0.00796 0.00795 2.13297 A29 2.06004 -0.00073 0.00000 -0.00353 -0.00354 2.05650 A30 2.08645 -0.00091 0.00000 -0.00556 -0.00563 2.08082 A31 2.13706 -0.00025 0.00000 -0.00113 -0.00117 2.13588 A32 2.05723 0.00119 0.00000 0.00788 0.00785 2.06508 A33 2.06522 -0.00132 0.00000 -0.00448 -0.00451 2.06071 A34 2.08791 0.00002 0.00000 0.00082 0.00079 2.08870 A35 2.12863 0.00132 0.00000 0.00438 0.00435 2.13298 A36 2.03718 0.00265 0.00000 0.01236 0.01235 2.04953 A37 2.08838 -0.00145 0.00000 -0.00644 -0.00651 2.08186 A38 2.15529 -0.00117 0.00000 -0.00472 -0.00479 2.15050 A39 2.14444 -0.00761 0.00000 -0.02901 -0.02892 2.11551 A40 2.07028 -0.00200 0.00000 -0.00814 -0.00816 2.06212 A41 2.10592 -0.00327 0.00000 -0.01320 -0.01323 2.09269 A42 2.10567 0.00528 0.00000 0.02155 0.02158 2.12725 A43 2.24000 0.00008 0.00000 0.00034 0.00034 2.24034 A44 2.04314 -0.00008 0.00000 -0.00046 -0.00046 2.04268 A45 2.00005 0.00001 0.00000 0.00013 0.00012 2.00017 A46 1.95694 0.00125 0.00000 0.00500 0.00499 1.96193 A47 2.19389 0.00002 0.00000 0.00003 0.00003 2.19392 A48 2.13142 -0.00127 0.00000 -0.00513 -0.00512 2.12629 A49 1.95083 0.00075 0.00000 0.00313 0.00311 1.95394 A50 2.09741 -0.00053 0.00000 -0.00252 -0.00251 2.09490 A51 2.23482 -0.00023 0.00000 -0.00065 -0.00064 2.23418 A52 1.99727 -0.00033 0.00000 -0.00128 -0.00130 1.99597 A53 2.09582 0.00118 0.00000 0.00474 0.00474 2.10056 A54 2.18998 -0.00085 0.00000 -0.00336 -0.00336 2.18662 A55 2.12461 -0.00147 0.00000 -0.00594 -0.00594 2.11867 A56 2.08679 0.00049 0.00000 0.00185 0.00185 2.08864 A57 2.07179 0.00098 0.00000 0.00409 0.00409 2.07588 A58 2.11030 -0.00059 0.00000 -0.00243 -0.00243 2.10786 A59 2.10506 0.00047 0.00000 0.00228 0.00228 2.10734 A60 2.06777 0.00013 0.00000 0.00018 0.00018 2.06794 A61 2.09387 -0.00065 0.00000 -0.00264 -0.00264 2.09123 A62 2.09918 -0.00010 0.00000 -0.00133 -0.00133 2.09785 A63 2.09013 0.00075 0.00000 0.00397 0.00397 2.09411 A64 2.08640 0.00143 0.00000 0.00592 0.00592 2.09233 A65 2.09661 -0.00058 0.00000 -0.00242 -0.00242 2.09419 A66 2.10017 -0.00085 0.00000 -0.00351 -0.00351 2.09667 A67 2.09609 -0.00094 0.00000 -0.00405 -0.00405 2.09204 A68 2.08920 0.00081 0.00000 0.00410 0.00410 2.09330 A69 2.09790 0.00014 0.00000 -0.00004 -0.00004 2.09785 A70 2.10791 -0.00023 0.00000 -0.00088 -0.00088 2.10703 A71 2.07803 0.00072 0.00000 0.00419 0.00419 2.08223 A72 2.09724 -0.00049 0.00000 -0.00332 -0.00331 2.09393 A73 3.13997 0.00007 0.00000 0.00382 0.00382 3.14379 A74 3.14122 0.00001 0.00000 0.00070 0.00070 3.14192 D1 -0.00665 -0.00016 0.00000 -0.01041 -0.01042 -0.01707 D2 3.08902 -0.00023 0.00000 -0.01299 -0.01301 3.07602 D3 -0.00192 0.00019 0.00000 0.01198 0.01196 0.01004 D4 3.12453 0.00018 0.00000 0.00920 0.00918 3.13371 D5 -2.82711 -0.00067 0.00000 -0.01376 -0.01376 -2.84087 D6 -0.73024 -0.00001 0.00000 -0.00829 -0.00830 -0.73854 D7 1.35762 0.00028 0.00000 -0.00495 -0.00494 1.35268 D8 0.00358 -0.00008 0.00000 -0.00270 -0.00269 0.00089 D9 3.13782 -0.00004 0.00000 -0.00164 -0.00164 3.13618 D10 -0.00431 0.00005 0.00000 0.00204 0.00205 -0.00226 D11 3.13431 0.00017 0.00000 0.00686 0.00687 3.14118 D12 -0.00145 -0.00003 0.00000 -0.00072 -0.00072 -0.00217 D13 -3.12404 -0.00009 0.00000 -0.00489 -0.00490 -3.12895 D14 -0.00134 0.00006 0.00000 0.00215 0.00214 0.00080 D15 -3.13572 0.00003 0.00000 0.00110 0.00110 -3.13461 D16 0.00384 -0.00002 0.00000 -0.00093 -0.00093 0.00291 D17 -3.13492 -0.00014 0.00000 -0.00554 -0.00552 -3.14044 D18 3.12419 0.00008 0.00000 0.00386 0.00384 3.12804 D19 -0.01456 -0.00004 0.00000 -0.00075 -0.00075 -0.01531 D20 1.77699 -0.00002 0.00000 -0.00102 -0.00102 1.77598 D21 -0.35188 0.00004 0.00000 -0.00090 -0.00090 -0.35278 D22 -2.41554 -0.00002 0.00000 -0.00172 -0.00172 -2.41725 D23 -1.34123 -0.00011 0.00000 -0.00621 -0.00621 -1.34744 D24 2.81308 -0.00005 0.00000 -0.00609 -0.00609 2.80699 D25 0.74942 -0.00011 0.00000 -0.00691 -0.00691 0.74251 D26 0.01379 0.00009 0.00000 0.00586 0.00584 0.01963 D27 -3.08378 0.00012 0.00000 0.00819 0.00817 -3.07560 D28 -0.01566 0.00008 0.00000 0.00355 0.00354 -0.01212 D29 3.14153 -0.00003 0.00000 -0.00363 -0.00367 3.13786 D30 1.13690 0.00007 0.00000 0.01021 0.01021 1.14711 D31 -0.96463 -0.00036 0.00000 0.00146 0.00146 -0.96317 D32 -3.04798 0.00022 0.00000 0.01180 0.01180 -3.03618 D33 -3.04444 0.00004 0.00000 0.01001 0.01001 -3.03443 D34 1.13722 -0.00038 0.00000 0.00127 0.00127 1.13848 D35 -0.94613 0.00020 0.00000 0.01160 0.01160 -0.93453 D36 -0.96972 0.00026 0.00000 0.01280 0.01280 -0.95692 D37 -3.07125 -0.00017 0.00000 0.00405 0.00406 -3.06719 D38 1.12858 0.00041 0.00000 0.01439 0.01439 1.14298 D39 -0.07917 0.00047 0.00000 0.09688 0.09688 0.01771 D40 3.12088 0.00038 0.00000 0.09051 0.09049 -3.07181 D41 1.95008 0.00092 0.00000 0.10373 0.10375 2.05383 D42 -1.13305 0.00083 0.00000 0.09736 0.09736 -1.03569 D43 -2.20813 -0.00022 0.00000 0.08921 0.08921 -2.11891 D44 0.99193 -0.00031 0.00000 0.08283 0.08282 1.07475 D45 0.13922 -0.00034 0.00000 -0.01470 -0.01471 0.12452 D46 -2.99998 -0.00040 0.00000 -0.01884 -0.01884 -3.01882 D47 -1.88944 -0.00010 0.00000 -0.01379 -0.01377 -1.90321 D48 1.25453 -0.00017 0.00000 -0.01792 -0.01790 1.23663 D49 2.27072 0.00007 0.00000 -0.00648 -0.00649 2.26423 D50 -0.86848 0.00000 0.00000 -0.01061 -0.01063 -0.87911 D51 -3.11096 -0.00015 0.00000 -0.00780 -0.00779 -3.11875 D52 -0.04621 0.00031 0.00000 0.01108 0.01107 -0.03514 D53 -0.02569 0.00003 0.00000 -0.00128 -0.00129 -0.02698 D54 3.03907 0.00048 0.00000 0.01761 0.01757 3.05663 D55 0.06885 0.00001 0.00000 0.00117 0.00116 0.07001 D56 -3.12760 0.00013 0.00000 0.00510 0.00509 -3.12252 D57 -3.01546 -0.00006 0.00000 -0.00505 -0.00508 -3.02054 D58 0.07127 0.00006 0.00000 -0.00112 -0.00115 0.07012 D59 -3.13631 -0.00025 0.00000 -0.01113 -0.01108 3.13579 D60 -0.05230 0.00013 0.00000 0.00337 0.00339 -0.04892 D61 0.07863 -0.00063 0.00000 -0.02879 -0.02880 0.04982 D62 -3.12055 -0.00024 0.00000 -0.01429 -0.01434 -3.13489 D63 -3.11707 0.00039 0.00000 0.01350 0.01352 -3.10355 D64 0.09539 -0.00010 0.00000 -0.00441 -0.00440 0.09099 D65 0.08283 0.00004 0.00000 -0.00101 -0.00101 0.08183 D66 -2.98789 -0.00045 0.00000 -0.01893 -0.01892 -3.00682 D67 -0.03648 -0.00006 0.00000 -0.00199 -0.00199 -0.03847 D68 3.03126 0.00044 0.00000 0.01664 0.01666 3.04792 D69 3.04528 0.00023 0.00000 0.00742 0.00739 3.05267 D70 -0.04033 0.00007 0.00000 0.00322 0.00321 -0.03711 D71 0.05450 -0.00014 0.00000 -0.00541 -0.00541 0.04909 D72 -3.13732 -0.00015 0.00000 -0.00797 -0.00797 3.13789 D73 -3.08943 -0.00007 0.00000 -0.00137 -0.00137 -3.09080 D74 0.00194 -0.00009 0.00000 -0.00393 -0.00392 -0.00199 D75 0.01030 -0.00018 0.00000 -0.01163 -0.01164 -0.00134 D76 3.13531 -0.00004 0.00000 -0.00391 -0.00394 3.13138 D77 -3.11467 -0.00017 0.00000 -0.00856 -0.00857 -3.12324 D78 0.01034 -0.00003 0.00000 -0.00084 -0.00086 0.00948 D79 -3.00738 0.00004 0.00000 0.00181 0.00182 -3.00556 D80 0.13347 0.00003 0.00000 0.00143 0.00144 0.13490 D81 0.15165 -0.00009 0.00000 -0.00625 -0.00626 0.14540 D82 -2.99069 -0.00010 0.00000 -0.00663 -0.00663 -2.99732 D83 -3.13750 -0.00005 0.00000 -0.00228 -0.00228 -3.13977 D84 0.01625 -0.00010 0.00000 -0.00438 -0.00438 0.01187 D85 0.00484 -0.00004 0.00000 -0.00190 -0.00190 0.00294 D86 -3.12460 -0.00009 0.00000 -0.00401 -0.00401 -3.12861 D87 3.13639 0.00006 0.00000 0.00272 0.00272 3.13911 D88 -0.00378 0.00007 0.00000 0.00314 0.00315 -0.00063 D89 -0.00592 0.00005 0.00000 0.00235 0.00235 -0.00358 D90 3.13709 0.00006 0.00000 0.00277 0.00277 3.13986 D91 -0.00059 0.00000 0.00000 0.00005 0.00005 -0.00054 D92 -3.13873 -0.00001 0.00000 -0.00030 -0.00030 -3.13903 D93 3.12910 0.00005 0.00000 0.00213 0.00213 3.13123 D94 -0.00904 0.00004 0.00000 0.00178 0.00178 -0.00726 D95 -0.00265 0.00003 0.00000 0.00138 0.00137 -0.00128 D96 3.14077 0.00001 0.00000 0.00039 0.00039 3.14116 D97 3.13550 0.00004 0.00000 0.00171 0.00171 3.13722 D98 -0.00426 0.00002 0.00000 0.00073 0.00073 -0.00353 D99 0.00157 -0.00002 0.00000 -0.00093 -0.00093 0.00065 D100 -3.14000 -0.00004 0.00000 -0.00163 -0.00162 3.14156 D101 3.14133 0.00000 0.00000 0.00006 0.00006 3.14139 D102 -0.00024 -0.00001 0.00000 -0.00064 -0.00064 -0.00087 D103 0.00276 -0.00002 0.00000 -0.00096 -0.00096 0.00181 D104 -3.14027 -0.00003 0.00000 -0.00138 -0.00138 3.14154 D105 -3.13885 -0.00001 0.00000 -0.00026 -0.00026 -3.13911 D106 0.00130 -0.00002 0.00000 -0.00068 -0.00068 0.00062 Item Value Threshold Converged? Maximum Force 0.007610 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.278847 0.001800 NO RMS Displacement 0.054639 0.001200 NO Predicted change in Energy=-7.388073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.094005 5.331294 7.712955 2 9 0 -0.432290 7.452159 1.449551 3 9 0 3.036364 10.178020 4.669816 4 8 0 2.648936 5.922446 5.021018 5 1 0 1.708045 5.738017 4.906697 6 7 0 5.286965 6.070766 1.672720 7 7 0 4.983621 8.127321 2.553097 8 7 0 4.767260 7.168600 3.498378 9 7 0 1.839826 7.717793 8.749019 10 7 0 -0.007606 9.141166 16.000670 11 6 0 5.291492 7.421429 1.481206 12 6 0 4.953119 5.949343 2.945097 13 6 0 4.381671 7.521473 4.849567 14 6 0 2.858241 7.326909 5.120177 15 6 0 1.989154 8.123842 4.074307 16 6 0 1.128753 7.434223 3.212601 17 6 0 0.391338 8.146590 2.279828 18 6 0 0.432627 9.540968 2.205558 19 6 0 1.316895 10.195127 3.036160 20 6 0 2.086839 9.510422 3.926838 21 6 0 2.496810 7.837125 6.463904 22 6 0 2.140062 7.115940 7.588130 23 6 0 1.694362 5.496724 9.354251 24 6 0 1.598988 6.842079 9.737488 25 6 0 1.256391 7.320537 11.090295 26 6 0 1.158867 6.436188 12.175450 27 6 0 0.833890 6.899559 13.441174 28 6 0 0.599606 8.267711 13.644287 29 6 0 0.696591 9.161120 12.566614 30 6 0 1.022768 8.688237 11.305342 31 6 0 0.263809 8.749297 14.947552 32 1 0 5.530931 7.889564 0.538381 33 1 0 4.836973 5.031930 3.499446 34 1 0 1.054236 6.355405 3.209948 35 1 0 -0.256612 10.058555 1.544050 36 1 0 2.509638 8.911127 6.602525 37 1 0 1.530793 4.619654 9.961302 38 1 0 1.344797 5.377602 12.045114 39 1 0 0.763500 6.209439 14.272185 40 1 0 0.515927 10.217249 12.722357 41 1 0 1.097948 9.375317 10.473418 42 1 0 4.663240 8.558455 5.010092 43 1 0 4.926229 6.889280 5.552433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078874 0.000000 3 F 5.799956 5.461866 0.000000 4 O 2.811394 4.958765 4.287581 0.000000 5 H 2.861725 4.412615 4.640493 0.965588 0.000000 6 N 6.872136 5.887948 5.560335 4.265243 4.835081 7 N 6.541542 5.568280 3.532376 4.050044 4.688028 8 N 5.318331 5.595839 3.663998 2.891129 3.659061 9 N 2.614080 7.649530 4.911651 4.216151 4.324386 10 N 9.360455 14.654971 11.778330 11.746069 11.730350 11 C 7.309396 5.723951 4.780338 4.664795 5.235356 12 C 5.593656 5.787723 4.952810 3.101521 3.797768 13 C 4.269577 5.893991 2.983187 2.364033 3.214382 14 C 3.359915 4.931204 2.891953 1.423431 1.973094 15 C 4.587927 3.633716 2.381371 2.485501 2.542451 16 C 5.060356 2.354893 3.645666 2.804781 2.466304 17 C 6.351680 1.360131 4.103038 4.190190 3.799393 18 C 7.128320 2.383852 3.641133 5.092400 4.835832 19 C 6.792140 3.619509 2.371855 4.895895 4.849508 20 C 5.639135 4.088936 1.378152 3.792988 3.915948 21 C 2.828704 5.819928 2.998277 2.402303 2.730072 22 C 1.789599 6.664246 4.323915 2.876360 3.045553 23 C 1.697331 8.416094 6.757176 4.457506 4.454115 24 C 2.574150 8.555010 6.235050 4.918659 4.956550 25 C 4.008130 9.788406 7.249555 6.382003 6.398846 26 C 4.691389 10.890770 8.594233 7.325990 7.322827 27 C 6.071230 12.070940 9.619559 8.668805 8.657403 28 C 6.785018 12.265460 9.493587 9.168467 9.163704 29 C 6.338639 11.304159 8.298677 8.440183 8.450740 30 C 5.032083 10.039008 7.092547 7.055972 7.079269 31 C 8.208030 13.578039 10.740585 10.593206 10.581701 32 H 8.356537 6.048269 5.341222 5.680623 6.190784 33 H 5.036581 6.150179 5.576218 2.809929 3.502728 34 H 4.733602 2.551789 4.546695 2.451631 1.920310 35 H 8.119592 2.614019 4.541847 6.135056 5.816728 36 H 3.771075 6.110374 2.370195 3.384196 3.686056 37 H 2.424604 9.182956 7.820614 5.230098 5.179883 38 H 4.396710 10.942019 8.961051 7.164884 7.156734 39 H 6.750176 12.938091 10.635837 9.445704 9.424795 40 H 7.173353 11.645642 8.437864 9.072248 9.086759 41 H 4.996639 9.352558 6.171190 6.637511 6.677615 42 H 4.931633 6.313934 2.320669 3.317541 4.086409 43 H 3.888016 6.772311 3.894409 2.530461 3.478375 6 7 8 9 10 6 N 0.000000 7 N 2.257543 0.000000 8 N 2.192797 1.363640 0.000000 9 N 8.041734 6.959929 6.036615 0.000000 10 N 15.580437 14.379758 13.527663 7.617443 0.000000 11 C 1.364180 1.319855 2.099458 8.051269 15.551616 12 C 1.321038 2.213184 1.351759 6.819496 14.326358 13 C 3.607834 2.450137 1.448762 4.658888 12.092818 14 C 4.400177 3.427506 2.509910 3.789255 11.396918 15 C 4.567089 3.358708 2.993669 4.694689 12.135079 16 C 4.639071 3.971817 3.659365 5.589093 12.951435 17 C 5.352083 4.600446 4.646506 6.643224 13.762625 18 C 5.990894 4.778150 5.107695 6.936934 13.807924 19 C 5.884792 4.237221 4.612865 6.248792 13.074542 20 C 5.210863 3.491630 3.585020 5.150531 12.259710 21 C 5.818972 4.643582 3.794234 2.380676 9.945980 22 C 6.781406 5.870287 4.861174 1.341653 8.915428 23 C 8.499543 7.999684 6.821225 2.306645 7.768755 24 C 8.901494 8.045064 7.005074 1.342367 6.862536 25 C 10.319795 9.350234 8.365792 2.445358 5.387408 26 C 11.290796 10.491823 9.425948 3.721108 4.828031 27 C 12.610047 11.716565 10.695933 4.868031 3.504845 28 C 13.042865 11.927019 11.023468 5.079784 2.585377 29 C 12.218787 10.941567 10.137721 4.238421 3.505571 30 C 10.854581 9.623137 8.790859 2.853792 4.828346 31 C 14.443954 13.277274 12.404163 6.478398 1.155978 32 H 2.157375 2.101228 3.140790 9.003796 16.471924 33 H 2.149094 3.240143 2.137808 6.614739 14.022709 34 H 4.512216 4.360184 3.811958 5.758000 13.133565 35 H 6.830100 5.675199 6.116414 7.860394 14.487838 36 H 6.331207 4.809658 4.215328 2.545610 9.732141 37 H 9.214942 8.894225 7.664283 3.341197 7.699657 38 H 11.117901 10.530925 9.379106 4.072565 5.624930 39 H 13.387587 12.602568 11.533646 5.825716 3.489598 40 H 12.729910 11.302297 10.604238 4.877233 3.489897 41 H 10.291754 8.909962 8.184414 2.504260 5.641595 42 H 4.209000 2.515024 2.056160 4.760038 11.956135 43 H 3.981490 3.245313 2.079046 4.520010 11.771975 11 12 13 14 15 11 C 0.000000 12 C 2.103452 0.000000 13 C 3.490507 2.534789 0.000000 14 C 4.378556 3.319213 1.559462 0.000000 15 C 4.257110 3.845602 2.586119 1.576153 0.000000 16 C 4.508468 4.111229 3.642629 2.577109 1.399429 17 C 5.017485 5.106890 4.787180 3.850334 2.402851 18 C 5.350298 5.820785 5.163728 4.390975 2.814826 19 C 5.090059 5.590805 4.453057 3.865947 2.412447 20 C 4.540353 4.675539 3.173894 2.605159 1.397817 21 C 5.728030 4.688196 2.501684 1.482078 2.459694 22 C 6.878906 5.552657 3.562161 2.578968 3.658632 23 C 8.867280 7.204277 5.622580 4.757264 5.904782 24 C 9.062915 7.627827 5.665392 4.810441 5.819516 25 C 10.422418 9.049321 6.982437 6.181283 7.099741 26 C 11.507221 9.991635 8.076686 7.311506 8.316614 27 C 12.774326 11.315414 9.316074 8.574358 9.516916 28 C 13.064093 11.781366 9.602499 8.868314 9.671404 29 C 12.125424 11.000325 8.707530 7.967841 8.652511 30 C 10.786123 9.635502 7.370250 6.593818 7.317124 31 C 14.435488 13.186672 10.974226 10.263117 11.027033 32 H 1.079537 3.144934 4.476898 5.334108 5.010174 33 H 3.160631 1.078165 2.868441 3.436434 4.242694 34 H 4.698861 3.928909 3.888430 2.801291 2.179119 35 H 6.143276 6.781583 6.235134 5.472923 3.897279 36 H 6.015465 5.302787 2.916935 2.197414 2.698630 37 H 9.690450 7.918808 6.532832 5.703318 6.866305 38 H 11.460793 9.805977 8.099054 7.351534 8.455223 39 H 13.622803 12.079879 10.178326 9.454942 10.448152 40 H 12.529409 11.554155 9.175620 8.463666 9.018953 41 H 10.112535 9.125528 6.771061 5.995981 6.580962 42 H 3.760394 3.340015 1.086453 2.187886 2.866237 43 H 4.122073 2.771715 1.090978 2.157531 3.512180 16 17 18 19 20 16 C 0.000000 17 C 1.386115 0.000000 18 C 2.436616 1.396964 0.000000 19 C 2.772926 2.371750 1.378315 0.000000 20 C 2.395551 2.728993 2.387499 1.361961 0.000000 21 C 3.550335 4.694175 5.029656 4.324558 3.066710 22 C 4.502144 5.683163 6.145581 5.556925 4.375092 23 C 6.464803 7.665972 8.309734 7.882622 6.761702 24 C 6.568555 7.666608 8.085442 7.498687 6.412621 25 C 7.879548 8.891288 9.194968 8.551959 7.536601 26 C 9.018294 10.071639 10.467369 9.883380 8.851647 27 C 10.246781 11.239510 11.548901 10.925126 9.945305 28 C 10.478300 11.367013 11.510586 10.805637 9.908835 29 C 9.521896 10.341201 10.371376 9.606430 8.757885 30 C 8.190008 9.063773 9.158683 8.410504 7.500037 31 C 11.840043 12.682696 12.767680 12.044944 11.196379 32 H 5.170876 5.432690 5.612425 5.414113 5.096135 33 H 4.427661 5.563474 6.434580 6.266114 5.272836 34 H 1.081392 2.124360 3.397500 3.852617 3.396223 35 H 3.404470 2.148678 1.086527 2.172779 3.386722 36 H 3.947109 4.874159 4.903467 3.973695 2.774386 37 H 7.323142 8.528933 9.250776 8.893213 7.787398 38 H 9.071364 10.194959 10.722990 10.216191 9.139871 39 H 11.133189 12.153505 12.522461 11.934831 10.939558 40 H 9.927550 10.646575 10.538849 9.719282 8.962618 41 H 7.515867 8.315287 8.296240 7.485508 6.622226 42 H 4.121585 5.086563 5.169993 4.215818 2.952546 43 H 4.493618 5.732016 6.198828 5.503412 4.192265 21 22 23 24 25 21 C 0.000000 22 C 1.382483 0.000000 23 C 3.804668 2.437148 0.000000 24 C 3.537309 2.233272 1.402122 0.000000 25 C 4.817571 3.617719 2.555770 1.475256 0.000000 26 C 6.031125 4.740075 3.021342 2.510400 1.403263 27 C 7.233714 6.000919 4.405826 3.782323 2.425359 28 C 7.439266 6.354260 5.223148 4.277180 2.802032 29 C 6.498986 5.572403 4.974196 3.767788 2.425004 30 C 5.131930 4.187855 3.800467 2.489677 1.404076 31 C 8.819900 7.768480 6.626518 5.706571 4.231432 32 H 6.657362 7.861008 9.907800 10.058875 11.399051 33 H 4.704625 5.322947 6.661139 7.257710 8.699383 34 H 3.855482 4.574484 6.236950 6.568286 7.941801 35 H 6.059790 7.136801 9.252882 8.995632 10.045730 36 H 1.082987 2.081033 4.460360 3.865001 4.923482 37 H 4.849443 3.497800 1.079129 2.234707 2.940185 38 H 6.206955 4.849637 2.716088 2.744894 2.166678 39 H 8.162289 6.884276 5.055744 4.654218 3.406157 40 H 6.982630 6.214195 5.917449 4.634030 3.406296 41 H 4.516531 3.809944 4.080652 2.685131 2.151223 42 H 2.706900 3.885043 6.087704 5.889301 7.078695 43 H 2.762475 3.458058 5.180540 5.346723 6.657448 26 27 28 29 30 26 C 0.000000 27 C 1.386500 0.000000 28 C 2.413449 1.402848 0.000000 29 C 2.791409 2.428655 1.403198 0.000000 30 C 2.418127 2.792279 2.413830 1.385936 0.000000 31 C 3.719699 2.452693 1.429400 2.454743 3.720947 32 H 12.515934 13.766785 14.008060 13.025594 11.699951 33 H 9.527510 10.878909 11.460513 10.789185 9.425961 34 H 8.966476 10.248055 10.617864 9.774822 8.424873 35 H 11.320414 12.357589 12.261972 11.100041 9.939688 36 H 6.245590 7.322681 7.324521 6.238589 4.937301 37 H 2.888005 4.218193 5.266859 5.301741 4.314846 38 H 1.082664 2.127525 3.386059 3.873906 3.407532 39 H 2.145700 1.082497 2.158147 3.409673 3.874767 40 H 3.874133 3.409526 2.158160 1.082730 2.145390 41 H 3.396925 3.873846 3.395519 2.142064 1.081586 42 H 8.253908 9.407391 9.547093 8.555615 7.273242 43 H 7.632999 8.887046 9.278893 8.499991 7.181171 31 32 33 34 35 31 C 0.000000 32 H 15.365739 0.000000 33 H 12.876016 4.173195 0.000000 34 H 12.005284 5.434309 4.018021 0.000000 35 H 13.477346 6.261913 7.418567 4.266950 0.000000 36 H 8.643461 6.851690 5.485778 4.489932 5.878512 37 H 6.597113 10.746388 7.270239 6.987182 10.179715 38 H 4.578320 12.499543 9.238140 8.893856 11.608108 39 H 2.675200 14.634500 11.577202 11.067019 13.336481 40 H 2.677674 13.379748 11.428957 10.280541 11.206094 41 H 4.594079 10.980153 9.026716 7.866369 9.057332 42 H 10.869431 4.603966 3.840392 4.595526 6.202313 43 H 10.652047 5.148490 2.769922 4.556818 7.278275 36 37 38 39 40 36 H 0.000000 37 H 5.536809 0.000000 38 H 6.592756 2.225163 0.000000 39 H 8.316958 4.658311 2.447387 0.000000 40 H 6.567585 6.323484 4.956599 4.304161 0.000000 41 H 4.146342 4.802702 4.302661 4.956336 2.470895 42 H 2.701523 7.059806 8.403656 10.320476 8.912398 43 H 3.321216 6.009852 7.567479 9.686309 9.051738 41 42 43 41 H 0.000000 42 H 6.574687 0.000000 43 H 6.712095 1.774667 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): 0.3075093 0.0577460 0.0547101 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 2787.9886383291 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-28448.chk" B after Tr= -0.040210 0.006050 -0.002767 Rot= 0.999999 0.000042 -0.000340 0.001124 Ang= 0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38256123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2331 2149. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3365 1785. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01960 SCF Done: E(RB3LYP) = -1755.12333042 A.U. after 16 cycles NFock= 16 Conv=0.37D-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 0.000214940 0.001445776 0.002632648 2 9 -0.001567192 -0.001152927 -0.001353470 3 9 0.001140162 0.001369752 0.002958389 4 8 0.000203922 0.001493250 0.000227896 5 1 0.000451538 -0.000178255 0.000194232 6 7 0.000614920 -0.001224118 -0.001270764 7 7 0.000019939 0.001326984 0.000967394 8 7 0.000393425 0.000051966 -0.002623592 9 7 -0.000561338 -0.001122589 0.002220912 10 7 -0.000024862 -0.000081027 0.000102420 11 6 -0.000746894 -0.001527248 0.002200476 12 6 -0.000106407 0.001009225 0.000216166 13 6 0.000848144 0.000543667 0.001582139 14 6 -0.000112203 -0.001899235 -0.002046511 15 6 0.001948001 0.000380364 0.002214139 16 6 -0.000712479 -0.000182074 -0.000520431 17 6 0.001710171 0.002690027 0.001166469 18 6 -0.000981656 -0.004666119 -0.000335610 19 6 0.001709813 0.006288691 0.000618584 20 6 -0.004090131 -0.004986718 -0.002415000 21 6 -0.000166469 0.000372906 -0.000142117 22 6 -0.000122603 -0.000742661 -0.002475843 23 6 -0.000117418 -0.002321534 -0.002936739 24 6 0.000564007 0.003527204 0.000171378 25 6 -0.000140526 -0.000077013 0.000277950 26 6 0.000123432 -0.000257374 -0.000414878 27 6 -0.000125912 0.000328702 0.000515968 28 6 0.000117548 -0.000583923 -0.000348350 29 6 -0.000129619 0.000298570 0.000294841 30 6 0.000219661 -0.000486709 -0.000420738 31 6 -0.000005253 0.000295807 0.000069448 32 1 -0.000086566 -0.000081149 0.000196756 33 1 0.000030940 -0.000041707 -0.000221657 34 1 -0.000595595 0.000260594 -0.000406518 35 1 -0.000079460 -0.000043627 -0.000095001 36 1 0.000427853 0.000715022 -0.000402624 37 1 -0.000030058 0.000042839 0.000103816 38 1 -0.000077630 0.000124130 0.000044206 39 1 -0.000002953 0.000065417 -0.000023933 40 1 0.000010532 -0.000095566 0.000016507 41 1 -0.000029545 0.000060926 -0.000016599 42 1 -0.000019807 -0.000672719 -0.000195125 43 1 -0.000116375 -0.000267526 -0.000327235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288691 RMS 0.001367908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612860 RMS 0.000798576 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.54D-04 DEPred=-7.39D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5203D-01 Trust test= 7.50D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00547 0.00975 0.01076 0.01089 Eigenvalues --- 0.01284 0.01364 0.01489 0.01513 0.01607 Eigenvalues --- 0.01690 0.01694 0.01755 0.01773 0.01903 Eigenvalues --- 0.01936 0.01998 0.02055 0.02057 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02164 0.02173 Eigenvalues --- 0.02181 0.02189 0.02192 0.02222 0.02241 Eigenvalues --- 0.02284 0.02285 0.02411 0.02439 0.02469 Eigenvalues --- 0.02503 0.02585 0.04204 0.05231 0.05484 Eigenvalues --- 0.06785 0.07477 0.09496 0.12276 0.12908 Eigenvalues --- 0.15983 0.15989 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.16200 0.17182 0.19331 0.22002 0.22051 Eigenvalues --- 0.22077 0.22968 0.23486 0.23571 0.23682 Eigenvalues --- 0.23783 0.24077 0.24394 0.24971 0.24978 Eigenvalues --- 0.24979 0.24989 0.24996 0.24999 0.24999 Eigenvalues --- 0.25000 0.25566 0.26477 0.26969 0.28688 Eigenvalues --- 0.33368 0.34340 0.34585 0.35090 0.35159 Eigenvalues --- 0.35251 0.35495 0.35533 0.35547 0.35663 Eigenvalues --- 0.35719 0.35738 0.36012 0.36035 0.36126 Eigenvalues --- 0.38575 0.40980 0.41439 0.41548 0.42175 Eigenvalues --- 0.42570 0.42793 0.43914 0.45152 0.45188 Eigenvalues --- 0.45955 0.46408 0.46482 0.46767 0.47539 Eigenvalues --- 0.47938 0.48590 0.50016 0.50474 0.51983 Eigenvalues --- 0.52730 0.53227 0.53934 0.54196 0.55157 Eigenvalues --- 0.58723 0.62107 1.30707 RFO step: Lambda=-2.25363485D-03 EMin= 2.29985737D-03 Quartic linear search produced a step of -0.17086. Iteration 1 RMS(Cart)= 0.09332799 RMS(Int)= 0.00452767 Iteration 2 RMS(Cart)= 0.00801878 RMS(Int)= 0.00009846 Iteration 3 RMS(Cart)= 0.00005556 RMS(Int)= 0.00009365 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38185 -0.00092 0.00099 -0.01425 -0.01327 3.36858 R2 3.20749 -0.00202 0.00255 -0.03433 -0.03178 3.17571 R3 2.57027 0.00236 -0.00151 0.02121 0.01969 2.58997 R4 2.60433 0.00304 -0.00171 0.02486 0.02315 2.62748 R5 1.82470 -0.00043 0.00015 -0.00238 -0.00224 1.82246 R6 2.68989 -0.00142 0.00043 -0.00791 -0.00748 2.68241 R7 2.57793 -0.00017 -0.00016 0.00154 0.00138 2.57931 R8 2.49640 -0.00051 -0.00111 0.01198 0.01087 2.50727 R9 2.57691 -0.00144 -0.00033 0.00126 0.00093 2.57784 R10 2.49417 0.00027 -0.00008 0.00127 0.00119 2.49536 R11 2.55445 -0.00001 0.00091 -0.01044 -0.00953 2.54493 R12 2.73776 0.00065 -0.00070 0.00948 0.00878 2.74654 R13 2.53536 0.00161 -0.00035 0.00662 0.00627 2.54162 R14 2.53671 -0.00132 0.00091 -0.01248 -0.01156 2.52515 R15 2.18448 0.00007 -0.00013 0.00148 0.00136 2.18584 R16 2.04003 -0.00023 0.00010 -0.00170 -0.00160 2.03843 R17 2.03744 -0.00008 0.00024 -0.00290 -0.00266 2.03478 R18 2.94696 0.00062 -0.00050 0.00771 0.00721 2.95417 R19 2.05310 -0.00068 0.00004 -0.00213 -0.00210 2.05100 R20 2.06165 -0.00011 0.00033 -0.00401 -0.00369 2.05796 R21 2.97850 -0.00040 -0.00013 0.00007 -0.00006 2.97844 R22 2.80072 -0.00018 -0.00001 -0.00036 -0.00037 2.80035 R23 2.64454 0.00096 0.00042 -0.00304 -0.00269 2.64185 R24 2.64149 -0.00077 -0.00037 0.00281 0.00254 2.64403 R25 2.61938 -0.00030 0.00029 -0.00400 -0.00388 2.61550 R26 2.04353 -0.00022 0.00028 -0.00368 -0.00341 2.04013 R27 2.63988 -0.00150 -0.00011 -0.00162 -0.00182 2.63805 R28 2.60464 0.00285 -0.00176 0.02529 0.02358 2.62822 R29 2.05324 0.00009 0.00016 -0.00165 -0.00148 2.05176 R30 2.57373 0.00143 -0.00059 0.00928 0.00884 2.58258 R31 2.61251 -0.00034 0.00084 -0.01018 -0.00934 2.60317 R32 2.04655 0.00066 -0.00001 0.00174 0.00173 2.04828 R33 2.64963 0.00193 -0.00138 0.01942 0.01805 2.66768 R34 2.03926 0.00003 0.00019 -0.00211 -0.00192 2.03734 R35 2.78783 -0.00003 0.00008 -0.00095 -0.00087 2.78696 R36 2.65178 0.00003 -0.00010 0.00124 0.00114 2.65292 R37 2.65332 -0.00033 -0.00027 0.00242 0.00214 2.65546 R38 2.62010 0.00040 0.00014 -0.00084 -0.00070 2.61941 R39 2.04594 -0.00014 0.00046 -0.00558 -0.00513 2.04081 R40 2.65100 -0.00031 -0.00014 0.00095 0.00081 2.65181 R41 2.04562 -0.00006 0.00039 -0.00464 -0.00424 2.04138 R42 2.65166 -0.00001 -0.00016 0.00183 0.00167 2.65333 R43 2.70118 0.00024 0.00023 -0.00210 -0.00187 2.69930 R44 2.61904 0.00029 0.00029 -0.00278 -0.00249 2.61655 R45 2.04606 -0.00009 0.00035 -0.00422 -0.00387 2.04220 R46 2.04390 0.00005 0.00032 -0.00358 -0.00326 2.04065 A1 1.54711 0.00082 0.00022 0.00017 0.00038 1.54748 A2 1.91770 0.00047 -0.00011 0.00380 0.00369 1.92139 A3 1.79985 -0.00173 -0.00127 0.00820 0.00692 1.80678 A4 1.79668 -0.00162 -0.00139 0.00962 0.00825 1.80493 A5 1.90562 0.00085 0.00017 0.00079 0.00096 1.90657 A6 2.11473 0.00010 -0.00079 0.00953 0.00872 2.12344 A7 2.26273 -0.00095 0.00061 -0.01016 -0.00957 2.25316 A8 1.96563 0.00044 0.00095 -0.00885 -0.00787 1.95776 A9 1.99845 0.00192 0.00186 -0.01352 -0.01166 1.98679 A10 2.15639 -0.00094 -0.00093 0.00690 0.00597 2.16235 A11 2.12833 -0.00098 -0.00093 0.00661 0.00569 2.13401 A12 1.92417 0.00057 0.00063 -0.00508 -0.00446 1.91971 A13 2.21512 -0.00050 -0.00076 0.00644 0.00566 2.22078 A14 2.14389 -0.00007 0.00013 -0.00137 -0.00125 2.14264 A15 1.97301 -0.00023 0.00076 -0.00994 -0.00920 1.96380 A16 1.87685 0.00017 -0.00025 0.00621 0.00599 1.88285 A17 1.90379 -0.00029 0.00020 -0.00784 -0.00767 1.89611 A18 1.92476 0.00032 -0.00023 0.00724 0.00701 1.93178 A19 1.87918 -0.00004 -0.00040 0.00178 0.00131 1.88049 A20 1.90555 0.00006 -0.00009 0.00267 0.00257 1.90813 A21 1.82829 -0.00167 -0.00036 -0.00069 -0.00114 1.82715 A22 1.95150 0.00078 -0.00100 0.01873 0.01771 1.96922 A23 1.94655 0.00139 -0.00085 0.01616 0.01538 1.96193 A24 1.93952 0.00216 -0.00015 0.01264 0.01212 1.95164 A25 1.93116 0.00010 0.00182 -0.02322 -0.02139 1.90976 A26 1.86825 -0.00261 0.00054 -0.02284 -0.02233 1.84592 A27 2.09259 0.00207 0.00070 -0.00014 0.00027 2.09286 A28 2.13297 -0.00129 -0.00136 0.01133 0.00967 2.14264 A29 2.05650 -0.00075 0.00061 -0.00929 -0.00886 2.04764 A30 2.08082 -0.00030 0.00096 -0.01289 -0.01219 2.06863 A31 2.13588 0.00088 0.00020 0.00243 0.00263 2.13851 A32 2.06508 -0.00058 -0.00134 0.01183 0.01051 2.07559 A33 2.06071 -0.00028 0.00077 -0.00973 -0.00890 2.05181 A34 2.08870 -0.00041 -0.00013 0.00008 0.00000 2.08870 A35 2.13298 0.00069 -0.00074 0.01042 0.00942 2.14240 A36 2.04953 0.00141 -0.00211 0.02965 0.02752 2.07705 A37 2.08186 -0.00081 0.00111 -0.01651 -0.01545 2.06641 A38 2.15050 -0.00061 0.00082 -0.01209 -0.01133 2.13917 A39 2.11551 -0.00361 0.00494 -0.06825 -0.06290 2.05262 A40 2.06212 -0.00177 0.00139 -0.02182 -0.02089 2.04123 A41 2.09269 -0.00079 0.00226 -0.02815 -0.02635 2.06634 A42 2.12725 0.00261 -0.00369 0.05204 0.04835 2.17560 A43 2.24034 0.00098 -0.00006 0.00461 0.00455 2.24489 A44 2.04268 -0.00109 0.00008 -0.00620 -0.00612 2.03656 A45 2.00017 0.00011 -0.00002 0.00158 0.00156 2.00173 A46 1.96193 -0.00073 -0.00085 0.00729 0.00643 1.96836 A47 2.19392 0.00043 -0.00001 0.00138 0.00136 2.19528 A48 2.12629 0.00030 0.00088 -0.00906 -0.00820 2.11810 A49 1.95394 0.00000 -0.00053 0.00584 0.00530 1.95924 A50 2.09490 0.00012 0.00043 -0.00400 -0.00360 2.09131 A51 2.23418 -0.00011 0.00011 -0.00165 -0.00156 2.23262 A52 1.99597 -0.00052 0.00022 -0.00439 -0.00415 1.99182 A53 2.10056 0.00062 -0.00081 0.01137 0.01055 2.11112 A54 2.18662 -0.00010 0.00057 -0.00694 -0.00638 2.18024 A55 2.11867 0.00017 0.00101 -0.01093 -0.00991 2.10875 A56 2.08864 -0.00025 -0.00032 0.00269 0.00237 2.09101 A57 2.07588 0.00008 -0.00070 0.00824 0.00754 2.08342 A58 2.10786 -0.00005 0.00042 -0.00490 -0.00449 2.10338 A59 2.10734 0.00007 -0.00039 0.00471 0.00432 2.11166 A60 2.06794 -0.00001 -0.00003 0.00022 0.00019 2.06813 A61 2.09123 -0.00007 0.00045 -0.00538 -0.00493 2.08630 A62 2.09785 0.00007 0.00023 -0.00224 -0.00201 2.09584 A63 2.09411 -0.00000 -0.00068 0.00762 0.00694 2.10104 A64 2.09233 0.00011 -0.00101 0.01192 0.01091 2.10323 A65 2.09419 0.00002 0.00041 -0.00464 -0.00423 2.08996 A66 2.09667 -0.00013 0.00060 -0.00727 -0.00667 2.08999 A67 2.09204 -0.00004 0.00069 -0.00806 -0.00737 2.08467 A68 2.09330 -0.00001 -0.00070 0.00786 0.00716 2.10046 A69 2.09785 0.00005 0.00001 0.00020 0.00020 2.09806 A70 2.10703 -0.00002 0.00015 -0.00181 -0.00166 2.10537 A71 2.08223 0.00005 -0.00072 0.00841 0.00769 2.08992 A72 2.09393 -0.00003 0.00057 -0.00660 -0.00603 2.08789 A73 3.14379 -0.00024 -0.00065 -0.00458 -0.00523 3.13855 A74 3.14192 -0.00003 -0.00012 -0.00014 -0.00026 3.14166 D1 -0.01707 0.00038 0.00178 0.00185 0.00365 -0.01341 D2 3.07602 0.00025 0.00222 -0.00763 -0.00544 3.07058 D3 0.01004 -0.00040 -0.00204 -0.00033 -0.00237 0.00767 D4 3.13371 -0.00010 -0.00157 0.01017 0.00859 -3.14088 D5 -2.84087 -0.00080 0.00235 -0.03504 -0.03266 -2.87353 D6 -0.73854 0.00119 0.00142 -0.01011 -0.00883 -0.74737 D7 1.35268 -0.00065 0.00084 -0.01534 -0.01439 1.33829 D8 0.00089 0.00012 0.00046 -0.00061 -0.00014 0.00075 D9 3.13618 0.00003 0.00028 -0.00212 -0.00184 3.13435 D10 -0.00226 -0.00007 -0.00035 0.00165 0.00129 -0.00096 D11 3.14118 -0.00003 -0.00117 0.01148 0.01031 -3.13169 D12 -0.00217 0.00007 0.00012 0.00164 0.00179 -0.00038 D13 -3.12895 0.00001 0.00084 -0.00912 -0.00835 -3.13730 D14 0.00080 -0.00012 -0.00037 -0.00065 -0.00103 -0.00024 D15 -3.13461 -0.00003 -0.00019 0.00082 0.00063 -3.13398 D16 0.00291 0.00000 0.00016 -0.00219 -0.00203 0.00088 D17 -3.14044 -0.00003 0.00094 -0.01153 -0.01055 3.13219 D18 3.12804 0.00008 -0.00066 0.01001 0.00931 3.13734 D19 -0.01531 0.00005 0.00013 0.00067 0.00078 -0.01453 D20 1.77598 0.00033 0.00017 0.00782 0.00797 1.78395 D21 -0.35278 -0.00005 0.00015 0.00071 0.00086 -0.35192 D22 -2.41725 -0.00007 0.00029 -0.00169 -0.00137 -2.41862 D23 -1.34744 0.00024 0.00106 -0.00554 -0.00451 -1.35195 D24 2.80699 -0.00014 0.00104 -0.01266 -0.01162 2.79536 D25 0.74251 -0.00016 0.00118 -0.01506 -0.01385 0.72867 D26 0.01963 -0.00025 -0.00100 -0.00305 -0.00405 0.01558 D27 -3.07560 -0.00012 -0.00140 0.00571 0.00431 -3.07130 D28 -0.01212 -0.00007 -0.00060 0.00292 0.00231 -0.00981 D29 3.13786 0.00007 0.00063 -0.00179 -0.00119 3.13668 D30 1.14711 -0.00027 -0.00174 -0.01367 -0.01543 1.13168 D31 -0.96317 -0.00136 -0.00025 -0.04252 -0.04280 -1.00597 D32 -3.03618 0.00045 -0.00202 -0.00704 -0.00898 -3.04516 D33 -3.03443 0.00002 -0.00171 -0.00731 -0.00906 -3.04349 D34 1.13848 -0.00106 -0.00022 -0.03616 -0.03643 1.10205 D35 -0.93453 0.00074 -0.00198 -0.00069 -0.00261 -0.93714 D36 -0.95692 0.00026 -0.00219 0.00110 -0.00111 -0.95802 D37 -3.06719 -0.00082 -0.00069 -0.02775 -0.02848 -3.09567 D38 1.14298 0.00098 -0.00246 0.00773 0.00534 1.14832 D39 0.01771 -0.00060 -0.01655 -0.10035 -0.11696 -0.09925 D40 -3.07181 -0.00117 -0.01546 -0.14376 -0.15943 3.05195 D41 2.05383 -0.00081 -0.01773 -0.08125 -0.09879 1.95504 D42 -1.03569 -0.00137 -0.01663 -0.12466 -0.14126 -1.17694 D43 -2.11891 -0.00106 -0.01524 -0.11669 -0.13185 -2.25076 D44 1.07475 -0.00163 -0.01415 -0.16010 -0.17431 0.90044 D45 0.12452 -0.00055 0.00251 -0.03577 -0.03328 0.09124 D46 -3.01882 -0.00048 0.00322 -0.03926 -0.03606 -3.05489 D47 -1.90321 0.00060 0.00235 -0.03031 -0.02773 -1.93095 D48 1.23663 0.00067 0.00306 -0.03381 -0.03052 1.20611 D49 2.26423 -0.00046 0.00111 -0.01778 -0.01688 2.24735 D50 -0.87911 -0.00039 0.00182 -0.02128 -0.01967 -0.89878 D51 -3.11875 0.00000 0.00133 -0.02024 -0.01894 -3.13769 D52 -0.03514 -0.00013 -0.00189 0.00830 0.00637 -0.02877 D53 -0.02698 0.00052 0.00022 0.02189 0.02179 -0.00519 D54 3.05663 0.00039 -0.00300 0.05043 0.04710 3.10373 D55 0.07001 -0.00094 -0.00020 -0.02642 -0.02674 0.04327 D56 -3.12252 0.00022 -0.00087 0.01984 0.01881 -3.10371 D57 -3.02054 -0.00157 0.00087 -0.06922 -0.06842 -3.08895 D58 0.07012 -0.00042 0.00020 -0.02296 -0.02286 0.04726 D59 3.13579 -0.00005 0.00189 -0.02397 -0.02212 3.11367 D60 -0.04892 -0.00016 -0.00058 -0.00331 -0.00405 -0.05297 D61 0.04982 0.00003 0.00492 -0.05108 -0.04628 0.00354 D62 -3.13489 -0.00008 0.00245 -0.03041 -0.02821 3.12009 D63 -3.10355 -0.00029 -0.00231 0.01015 0.00772 -3.09583 D64 0.09099 -0.00007 0.00075 -0.01103 -0.01032 0.08067 D65 0.08183 -0.00018 0.00017 -0.01061 -0.01052 0.07131 D66 -3.00682 0.00004 0.00323 -0.03179 -0.02856 -3.03538 D67 -0.03847 0.00026 0.00034 0.00899 0.00935 -0.02913 D68 3.04792 0.00003 -0.00285 0.03100 0.02811 3.07603 D69 3.05267 0.00117 -0.00126 0.05533 0.05388 3.10655 D70 -0.03711 0.00002 -0.00055 0.00804 0.00753 -0.02959 D71 0.04909 0.00030 0.00093 0.00115 0.00206 0.05115 D72 3.13789 0.00012 0.00136 -0.00872 -0.00735 3.13055 D73 -3.09080 0.00023 0.00023 0.00458 0.00481 -3.08598 D74 -0.00199 0.00006 0.00067 -0.00528 -0.00460 -0.00659 D75 -0.00134 0.00037 0.00199 -0.00131 0.00068 -0.00066 D76 3.13138 0.00022 0.00067 0.00378 0.00444 3.13581 D77 -3.12324 0.00003 0.00146 -0.01283 -0.01136 -3.13460 D78 0.00948 -0.00012 0.00015 -0.00774 -0.00760 0.00188 D79 -3.00556 -0.00011 -0.00031 -0.00321 -0.00352 -3.00908 D80 0.13490 -0.00011 -0.00025 -0.00381 -0.00405 0.13086 D81 0.14540 0.00005 0.00107 -0.00850 -0.00744 0.13795 D82 -2.99732 0.00005 0.00113 -0.00910 -0.00797 -3.00529 D83 -3.13977 -0.00001 0.00039 -0.00455 -0.00415 3.13926 D84 0.01187 -0.00002 0.00075 -0.00870 -0.00795 0.00392 D85 0.00294 -0.00001 0.00032 -0.00395 -0.00362 -0.00068 D86 -3.12861 -0.00002 0.00068 -0.00810 -0.00742 -3.13603 D87 3.13911 0.00000 -0.00046 0.00492 0.00446 -3.13961 D88 -0.00063 0.00001 -0.00054 0.00613 0.00560 0.00497 D89 -0.00358 0.00000 -0.00040 0.00433 0.00393 0.00035 D90 3.13986 0.00002 -0.00047 0.00554 0.00507 -3.13825 D91 -0.00054 0.00001 -0.00001 0.00058 0.00057 0.00003 D92 -3.13903 0.00001 0.00005 -0.00034 -0.00028 -3.13931 D93 3.13123 0.00002 -0.00036 0.00466 0.00430 3.13553 D94 -0.00726 0.00002 -0.00030 0.00375 0.00345 -0.00381 D95 -0.00128 0.00000 -0.00023 0.00248 0.00224 0.00097 D96 3.14116 0.00001 -0.00007 0.00089 0.00083 -3.14120 D97 3.13722 0.00001 -0.00029 0.00337 0.00308 3.14030 D98 -0.00353 0.00001 -0.00012 0.00179 0.00166 -0.00187 D99 0.00065 -0.00001 0.00016 -0.00210 -0.00194 -0.00129 D100 3.14156 -0.00000 0.00028 -0.00302 -0.00274 3.13882 D101 3.14139 -0.00002 -0.00001 -0.00051 -0.00052 3.14087 D102 -0.00087 -0.00001 0.00011 -0.00143 -0.00132 -0.00220 D103 0.00181 0.00001 0.00016 -0.00135 -0.00118 0.00063 D104 3.14154 -0.00000 0.00024 -0.00255 -0.00231 3.13923 D105 -3.13911 0.00000 0.00004 -0.00042 -0.00038 -3.13949 D106 0.00062 -0.00001 0.00012 -0.00163 -0.00151 -0.00088 Item Value Threshold Converged? Maximum Force 0.003613 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.606070 0.001800 NO RMS Displacement 0.096958 0.001200 NO Predicted change in Energy=-1.317929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.042914 5.334599 7.702806 2 9 0 -0.260599 7.487915 1.281036 3 9 0 2.715646 10.175441 4.986829 4 8 0 2.666261 5.893391 4.996007 5 1 0 1.728630 5.689765 4.898746 6 7 0 5.337617 6.023252 1.705924 7 7 0 4.999780 8.086539 2.537801 8 7 0 4.779523 7.146255 3.501238 9 7 0 1.838576 7.735050 8.722168 10 7 0 0.068184 9.137237 15.997119 11 6 0 5.331327 7.369289 1.479824 12 6 0 4.986644 5.921308 2.981382 13 6 0 4.379553 7.514235 4.849201 14 6 0 2.852068 7.296739 5.100854 15 6 0 1.968517 8.108581 4.078886 16 6 0 1.210388 7.430025 3.120123 17 6 0 0.448553 8.171616 2.233963 18 6 0 0.357776 9.563231 2.297055 19 6 0 1.125482 10.247375 3.233477 20 6 0 1.909373 9.506477 4.072699 21 6 0 2.494961 7.815232 6.442351 22 6 0 2.121681 7.110121 7.565336 23 6 0 1.651772 5.517032 9.326954 24 6 0 1.582429 6.873665 9.711091 25 6 0 1.254366 7.351325 11.067277 26 6 0 1.141316 6.451656 12.139029 27 6 0 0.835400 6.907904 13.411668 28 6 0 0.638004 8.280668 13.625547 29 6 0 0.747044 9.190675 12.561854 30 6 0 1.053458 8.723325 11.295022 31 6 0 0.323043 8.755785 14.935287 32 1 0 5.579389 7.821265 0.532322 33 1 0 4.881022 5.018097 3.557975 34 1 0 1.220337 6.354507 3.026988 35 1 0 -0.337400 10.066027 1.631651 36 1 0 2.531298 8.890475 6.574166 37 1 0 1.481204 4.645704 9.938529 38 1 0 1.295400 5.392558 11.994583 39 1 0 0.752190 6.209694 14.231742 40 1 0 0.591990 10.247040 12.728969 41 1 0 1.135892 9.420327 10.474353 42 1 0 4.649457 8.553912 5.004744 43 1 0 4.924534 6.890687 5.556421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154164 0.000000 3 F 5.591319 5.460195 0.000000 4 O 2.833297 4.990994 4.282344 0.000000 5 H 2.843883 4.503132 4.593827 0.964405 0.000000 6 N 6.876912 5.802223 5.905908 4.240007 4.830126 7 N 6.556944 5.441452 3.946963 4.037076 4.692442 8 N 5.331445 5.518048 3.955065 2.875740 3.658189 9 N 2.615916 7.735506 4.547254 4.238047 4.337492 10 N 9.335697 14.811868 11.371605 11.759975 11.739507 11 C 7.326604 5.596715 5.197630 4.652353 5.243020 12 C 5.594785 5.734021 5.222729 3.073055 3.787421 13 C 4.284129 5.853503 3.141584 2.363060 3.218469 14 C 3.357808 4.931151 2.884188 1.419472 1.971123 15 C 4.564351 3.630723 2.377914 2.497002 2.565226 16 C 5.107337 2.355715 3.645230 2.828383 2.541767 17 C 6.363875 1.370552 4.090635 4.211583 3.859955 18 C 7.067047 2.391990 3.628944 5.106972 4.863309 19 C 6.704621 3.653473 2.368130 4.943449 4.889654 20 C 5.531734 4.071456 1.390404 3.805229 3.909260 21 C 2.818977 5.859984 2.781696 2.411375 2.736346 22 C 1.782577 6.731301 4.049405 2.894556 3.046737 23 C 1.680515 8.501666 6.455175 4.464072 4.432242 24 C 2.571765 8.651005 5.874058 4.936360 4.957990 25 C 4.001081 9.903751 6.861692 6.401510 6.405972 26 C 4.662700 10.997054 8.215781 7.325291 7.303911 27 C 6.043549 12.193845 9.229845 8.672061 8.645899 28 C 6.762540 12.402536 9.084834 9.180516 9.168386 29 C 6.337108 11.453016 7.888356 8.473342 8.481928 30 C 5.036516 10.175111 6.683173 7.091350 7.111307 31 C 8.183596 13.725403 10.330139 10.605341 10.588121 32 H 8.372933 5.897216 5.795326 5.668112 6.199782 33 H 5.033354 6.141719 5.773099 2.781949 3.490900 34 H 4.855937 2.554629 4.547138 2.486033 2.050298 35 H 8.056750 2.602977 4.537651 6.144246 5.839012 36 H 3.762526 6.146469 2.050551 3.389884 3.700791 37 H 2.405941 9.277081 7.524704 5.233509 5.152737 38 H 4.356774 11.026864 8.602423 7.149137 7.115260 39 H 6.712582 13.052983 10.249425 9.437294 9.398328 40 H 7.176320 11.806559 8.028435 9.113482 9.130887 41 H 5.019694 9.497445 5.760099 6.692801 6.734673 42 H 4.943438 6.253878 2.523748 3.318360 4.092164 43 H 3.915624 6.746940 3.999154 2.531493 3.476860 6 7 8 9 10 6 N 0.000000 7 N 2.250180 0.000000 8 N 2.189923 1.364133 0.000000 9 N 8.025038 6.954362 6.021126 0.000000 10 N 15.546771 14.372816 13.502139 7.617436 0.000000 11 C 1.364910 1.320487 2.107213 8.048890 15.542785 12 C 1.326789 2.210241 1.346717 6.793866 14.280856 13 C 3.608477 2.460646 1.453405 4.637370 12.062260 14 C 4.396053 3.435941 2.509283 3.785921 11.395878 15 C 4.618483 3.400586 3.026798 4.660094 12.112542 16 C 4.583993 3.889679 3.600625 5.645402 13.039794 17 C 5.366307 4.562152 4.627598 6.649779 13.802231 18 C 6.138380 4.877169 5.181088 6.842302 13.709744 19 C 6.157818 4.490363 4.800068 6.078323 12.855382 20 C 5.430225 3.731320 3.759651 4.975996 12.071376 21 C 5.807378 4.646853 3.783768 2.373781 9.946383 22 C 6.771724 5.874773 4.856163 1.344970 8.911846 23 C 8.480674 7.994006 6.810005 2.306570 7.752724 24 C 8.882981 8.037751 6.989849 1.336250 6.850609 25 C 10.299109 9.344550 8.349475 2.447056 5.375858 26 C 11.253540 10.475885 9.398428 3.715940 4.821702 27 C 12.572869 11.703514 10.669093 4.866410 3.499014 28 C 13.009985 11.916412 10.997304 5.077617 2.585103 29 C 12.204801 10.944703 10.125972 4.248938 3.502107 30 C 10.844133 9.626415 8.781445 2.865776 4.822013 31 C 14.409329 13.267155 12.376925 6.476232 1.156696 32 H 2.160705 2.104344 3.147997 9.004149 16.470128 33 H 2.156133 3.235768 2.131333 6.580820 13.959334 34 H 4.336697 4.186100 3.676899 5.892639 13.315230 35 H 6.968168 5.764111 6.180884 7.774558 14.401174 36 H 6.308422 4.799162 4.188043 2.535505 9.742683 37 H 9.194855 8.887660 7.653129 3.339358 7.673135 38 H 11.072208 10.507649 9.346201 4.060912 5.616848 39 H 13.340053 12.582242 11.499577 5.819136 3.486392 40 H 12.722771 11.311776 10.597231 4.890657 3.490966 41 H 10.299513 8.927344 8.189736 2.530628 5.632148 42 H 4.214264 2.535147 2.063721 4.731895 11.923114 43 H 3.968553 3.247736 2.076083 4.500893 11.731977 11 12 13 14 15 11 C 0.000000 12 C 2.114269 0.000000 13 C 3.504223 2.528779 0.000000 14 C 4.389060 3.307626 1.563280 0.000000 15 C 4.313950 3.885585 2.599947 1.576124 0.000000 16 C 4.435809 4.068856 3.611150 2.576077 1.398008 17 C 5.005391 5.120234 4.767010 3.842052 2.391236 18 C 5.497040 5.929446 5.185221 4.384035 2.808098 19 C 5.389602 5.804049 4.546383 3.895439 2.449462 20 C 4.795866 4.849125 3.267074 2.613182 1.399161 21 C 5.733281 4.666234 2.486044 1.481882 2.439090 22 C 6.884944 5.534792 3.555093 2.577201 3.629836 23 C 8.862699 7.179909 5.610694 4.740041 5.861627 24 C 9.058346 7.601621 5.645548 4.800548 5.778911 25 C 10.418310 9.019786 6.961164 6.176879 7.065483 26 C 11.489860 9.946372 8.047164 7.292239 8.270161 27 C 12.759120 11.269298 9.286793 8.560828 9.477679 28 C 13.052834 11.737781 9.571357 8.862313 9.640467 29 C 12.130312 10.974899 8.688533 7.980266 8.638499 30 C 10.792204 9.614460 7.353463 6.605896 7.299853 31 C 14.424103 13.140749 10.941931 10.258696 10.999450 32 H 1.078692 3.155801 4.491026 5.346484 5.069425 33 H 3.170109 1.076757 2.854722 3.418967 4.278448 34 H 4.508186 3.791413 3.827019 2.802011 2.177852 35 H 6.279323 6.880837 6.254112 5.465988 3.890734 36 H 6.008867 5.268090 2.878470 2.193978 2.674790 37 H 9.684578 7.894123 6.521516 5.684220 6.823812 38 H 11.434873 9.754109 8.066598 7.319332 8.395720 39 H 13.598697 12.024323 10.143553 9.432087 10.400274 40 H 12.541372 11.534314 9.159946 8.485303 9.016195 41 H 10.134593 9.122283 6.767338 6.027386 6.581484 42 H 3.780653 3.337408 1.085344 2.195525 2.871057 43 H 4.124704 2.752159 1.089026 2.160448 3.521989 16 17 18 19 20 16 C 0.000000 17 C 1.384063 0.000000 18 C 2.440278 1.395998 0.000000 19 C 2.820908 2.401258 1.390796 0.000000 20 C 2.389066 2.701259 2.358725 1.366641 0.000000 21 C 3.582696 4.693115 4.980616 4.252959 2.969592 22 C 4.548924 5.687677 6.073211 5.440568 4.241004 23 C 6.509924 7.668447 8.213746 7.731984 6.602214 24 C 6.624863 7.673187 7.981320 7.317800 6.231377 25 C 7.947665 8.907842 9.089180 8.352972 7.348322 26 C 9.072080 10.077129 10.351825 9.680733 8.659534 27 C 10.311602 11.255564 11.437374 10.715960 9.753069 28 C 10.555337 11.393681 11.404307 10.587761 9.714726 29 C 9.615657 10.382337 10.278931 9.395661 8.574176 30 C 8.278057 9.097971 9.063819 8.204658 7.314907 31 C 11.922379 12.715370 12.664047 11.823751 11.003445 32 H 5.092932 5.416993 5.780482 5.746263 5.370589 33 H 4.413917 5.598614 6.535129 6.446296 5.407513 34 H 1.079589 2.127540 3.401870 3.899495 3.391637 35 H 3.399956 2.137590 1.085742 2.176869 3.364491 36 H 3.975944 4.867438 4.844634 3.870103 2.650205 37 H 7.369969 8.535735 9.156216 8.744312 7.630099 38 H 9.105742 10.183812 10.597910 10.017739 8.947488 39 H 11.187816 12.160923 12.403166 11.721947 10.743091 40 H 10.032343 10.699211 10.456925 9.510467 8.787204 41 H 7.619157 8.362759 8.215478 7.287962 6.448788 42 H 4.079475 5.046878 5.173860 4.292272 3.046990 43 H 4.474518 5.719608 6.214598 5.576398 4.258519 21 22 23 24 25 21 C 0.000000 22 C 1.377539 0.000000 23 C 3.783335 2.421166 0.000000 24 C 3.521921 2.225077 1.411673 0.000000 25 C 4.810844 3.615799 2.559547 1.474796 0.000000 26 C 6.011974 4.723702 3.006967 2.503508 1.403865 27 C 7.221411 5.989575 4.391569 3.775380 2.422463 28 C 7.433924 6.348042 5.209924 4.265508 2.790758 29 C 6.511173 5.584221 4.977827 3.767393 2.423705 30 C 5.143051 4.201676 3.809407 2.491965 1.405211 31 C 8.816565 7.762698 6.611236 5.693913 4.219167 32 H 6.666497 7.869229 9.903597 10.056015 11.397892 33 H 4.672994 5.296175 6.630091 7.223897 8.659457 34 H 3.927224 4.688281 6.370014 6.714006 8.101916 35 H 6.019234 7.070578 9.157939 8.896869 9.946575 36 H 1.083902 2.078428 4.442018 3.848139 4.918088 37 H 4.826684 3.480749 1.078115 2.241826 2.940393 38 H 6.175401 4.821928 2.694204 2.736859 2.167567 39 H 8.141843 6.864928 5.034478 4.643968 3.401373 40 H 7.004038 6.232441 5.921977 4.633380 3.403694 41 H 4.547575 3.843333 4.101020 2.695821 2.155543 42 H 2.693366 3.876960 6.073735 5.863412 7.051749 43 H 2.746358 3.455412 5.178303 5.332095 6.637157 26 27 28 29 30 26 C 0.000000 27 C 1.386130 0.000000 28 C 2.410051 1.403279 0.000000 29 C 2.799367 2.437424 1.404081 0.000000 30 C 2.424984 2.797052 2.408297 1.384619 0.000000 31 C 3.714517 2.449201 1.428410 2.449916 3.712963 32 H 12.501519 13.755626 14.002174 13.035969 11.710400 33 H 9.469687 10.818211 11.401911 10.750349 9.393660 34 H 9.112902 10.406537 10.787894 9.958993 8.602298 35 H 11.209606 12.252266 12.165215 11.018693 9.854850 36 H 6.232784 7.318340 7.326554 6.255085 4.949589 37 H 2.866912 4.194915 5.245765 5.298829 4.318568 38 H 1.079952 2.125090 3.381331 3.879199 3.412028 39 H 2.142291 1.080251 2.160890 3.416841 3.877297 40 H 3.880042 3.416893 2.161617 1.080683 2.142630 41 H 3.403555 3.876905 3.387734 2.135791 1.079863 42 H 8.223416 9.377247 9.512343 8.529022 7.247586 43 H 7.605012 8.855858 9.242141 8.474518 7.160679 31 32 33 34 35 31 C 0.000000 32 H 15.360596 0.000000 33 H 12.813614 4.183305 0.000000 34 H 12.181086 5.232215 3.933008 0.000000 35 H 13.384306 6.423074 7.511607 4.260151 0.000000 36 H 8.648865 6.851128 5.441868 4.553266 5.834364 37 H 6.572799 10.740393 7.239400 7.124427 10.084218 38 H 4.572146 12.475360 9.174598 9.019354 11.484673 39 H 2.676140 14.614141 11.506365 11.215464 13.221982 40 H 2.676567 13.398386 11.394945 10.472587 11.137639 41 H 4.582823 11.006619 9.013429 8.054169 8.987819 42 H 10.833942 4.626457 3.827369 4.528550 6.207494 43 H 10.612042 5.151348 2.739028 4.517367 7.292088 36 37 38 39 40 36 H 0.000000 37 H 5.517221 0.000000 38 H 6.568393 2.195375 0.000000 39 H 8.306039 4.627008 2.442881 0.000000 40 H 6.594148 6.320777 4.959850 4.310934 0.000000 41 H 4.176046 4.816988 4.308070 4.957153 2.462230 42 H 2.657623 7.046571 8.372676 10.286960 8.887822 43 H 3.280630 6.008273 7.540883 9.650564 9.026709 41 42 43 41 H 0.000000 42 H 6.558387 0.000000 43 H 6.703651 1.773791 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): 0.3076850 0.0582716 0.0548820 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 2788.5005063039 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.41D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.012299 0.003171 -0.000302 Rot= 0.999999 -0.000403 -0.000074 -0.001048 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= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2877 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 971 317. Error on total polarization charges = 0.01981 SCF Done: E(RB3LYP) = -1755.12210015 A.U. after 17 cycles NFock= 17 Conv=0.80D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001436925 -0.000110979 -0.002382429 2 9 0.000005329 0.002027352 0.002417748 3 9 0.004253105 0.002357484 -0.001886050 4 8 -0.000339651 0.002122266 0.000156327 5 1 -0.001609870 -0.000239657 -0.001240265 6 7 0.000312275 -0.003958759 0.000629607 7 7 -0.000983100 0.005608009 0.002300569 8 7 0.000755220 0.003922802 -0.001410767 9 7 -0.000919402 -0.002438757 0.001563256 10 7 0.000359941 -0.000423330 -0.001546056 11 6 -0.002513244 -0.005664708 0.009057634 12 6 0.002593294 0.001410763 -0.007654447 13 6 -0.001442019 -0.000462413 -0.004149801 14 6 0.001227413 0.004426044 0.000144404 15 6 0.000019751 0.000849061 0.001682969 16 6 -0.000213799 -0.000086360 0.000522282 17 6 -0.000174728 0.001380260 -0.003152299 18 6 0.001174160 -0.001829619 -0.001278759 19 6 -0.001617595 -0.004676174 -0.001593146 20 6 -0.000824651 -0.000803843 0.001849962 21 6 -0.000438777 -0.001852288 0.002796479 22 6 0.001401243 0.002228049 -0.003527153 23 6 -0.001456930 0.000515041 0.003749080 24 6 0.000160347 -0.000371544 0.001316210 25 6 0.000162710 -0.000798657 -0.000827612 26 6 -0.000505534 0.003063387 -0.000103453 27 6 0.000140989 0.002213819 -0.001800819 28 6 -0.000347792 0.000472753 0.001236818 29 6 0.000246779 -0.003470234 0.000331995 30 6 0.000367893 -0.001946113 -0.000272387 31 6 -0.000678455 0.000653820 0.003032828 32 1 -0.000102865 0.000077629 -0.000123098 33 1 -0.000185163 -0.001227180 -0.000604594 34 1 0.000806243 -0.001101777 -0.000776764 35 1 -0.000838028 0.000490535 -0.000321195 36 1 -0.000165609 -0.001971812 0.000189455 37 1 -0.000540513 -0.000323033 0.000851777 38 1 0.000391987 -0.001369387 -0.000326353 39 1 -0.000248407 -0.000273021 0.001526774 40 1 -0.000246336 0.000987341 0.000779991 41 1 0.000396921 0.000145114 -0.001575436 42 1 -0.000269848 0.000937488 -0.000371558 43 1 0.000449791 -0.000489371 0.000788278 ------------------------------------------------------------------- Cartesian Forces: Max 0.009057634 RMS 0.002041888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990774 RMS 0.001864347 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= 1.23D-03 DEPred=-1.32D-03 R=-9.33D-01 Trust test=-9.33D-01 RLast= 4.04D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00811 0.01001 0.01076 0.01090 Eigenvalues --- 0.01362 0.01425 0.01469 0.01511 0.01608 Eigenvalues --- 0.01690 0.01695 0.01757 0.01773 0.01903 Eigenvalues --- 0.01975 0.02048 0.02055 0.02098 0.02114 Eigenvalues --- 0.02121 0.02156 0.02157 0.02162 0.02177 Eigenvalues --- 0.02188 0.02191 0.02211 0.02216 0.02264 Eigenvalues --- 0.02284 0.02315 0.02413 0.02442 0.02481 Eigenvalues --- 0.02519 0.03194 0.04328 0.05443 0.06539 Eigenvalues --- 0.06748 0.07423 0.09436 0.12760 0.13242 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16082 Eigenvalues --- 0.16120 0.17192 0.20004 0.22002 0.22057 Eigenvalues --- 0.22142 0.22973 0.23490 0.23571 0.23697 Eigenvalues --- 0.23771 0.24078 0.24607 0.24970 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25562 0.26470 0.26957 0.27032 0.29326 Eigenvalues --- 0.33522 0.34557 0.34628 0.35091 0.35172 Eigenvalues --- 0.35261 0.35510 0.35540 0.35565 0.35700 Eigenvalues --- 0.35717 0.35926 0.36012 0.36050 0.36134 Eigenvalues --- 0.38612 0.40994 0.41368 0.41422 0.42221 Eigenvalues --- 0.42657 0.42743 0.43946 0.45153 0.45227 Eigenvalues --- 0.45935 0.46390 0.46468 0.46617 0.47495 Eigenvalues --- 0.47951 0.48497 0.50072 0.50464 0.51945 Eigenvalues --- 0.52730 0.53413 0.53955 0.54257 0.55108 Eigenvalues --- 0.58975 0.62390 1.30745 RFO step: Lambda=-4.65971673D-04 EMin= 2.29679895D-03 Quartic linear search produced a step of -0.66210. Iteration 1 RMS(Cart)= 0.06197453 RMS(Int)= 0.00188238 Iteration 2 RMS(Cart)= 0.00277534 RMS(Int)= 0.00003795 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00003777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36858 0.00121 0.00879 -0.00269 0.00610 3.37468 R2 3.17571 0.00465 0.02104 -0.00438 0.01665 3.19236 R3 2.58997 -0.00269 -0.01304 0.00418 -0.00886 2.58111 R4 2.62748 0.00236 -0.01533 0.00897 -0.00636 2.62112 R5 1.82246 0.00174 0.00148 0.00025 0.00173 1.82419 R6 2.68241 -0.00152 0.00495 -0.00444 0.00052 2.68293 R7 2.57931 -0.00086 -0.00091 -0.00066 -0.00156 2.57774 R8 2.50727 -0.00671 -0.00720 -0.00223 -0.00943 2.49784 R9 2.57784 -0.00428 -0.00062 -0.00399 -0.00461 2.57322 R10 2.49536 0.00021 -0.00079 0.00052 -0.00026 2.49510 R11 2.54493 0.00430 0.00631 0.00114 0.00744 2.55236 R12 2.74654 -0.00211 -0.00581 0.00062 -0.00519 2.74135 R13 2.54162 0.00205 -0.00415 0.00393 -0.00021 2.54141 R14 2.52515 0.00138 0.00765 -0.00247 0.00519 2.53034 R15 2.18584 -0.00164 -0.00090 -0.00016 -0.00106 2.18478 R16 2.03843 0.00012 0.00106 -0.00052 0.00053 2.03897 R17 2.03478 0.00073 0.00176 0.00009 0.00185 2.03662 R18 2.95417 -0.00108 -0.00478 0.00119 -0.00359 2.95059 R19 2.05100 0.00078 0.00139 -0.00070 0.00069 2.05169 R20 2.05796 0.00102 0.00244 0.00016 0.00261 2.06057 R21 2.97844 -0.00053 0.00004 -0.00159 -0.00156 2.97689 R22 2.80035 0.00289 0.00024 0.00248 0.00273 2.80308 R23 2.64185 0.00220 0.00178 0.00235 0.00417 2.64602 R24 2.64403 -0.00049 -0.00168 -0.00067 -0.00237 2.64166 R25 2.61550 0.00102 0.00257 -0.00048 0.00214 2.61764 R26 2.04013 0.00117 0.00226 0.00017 0.00243 2.04255 R27 2.63805 -0.00407 0.00121 -0.00527 -0.00405 2.63400 R28 2.62822 -0.00129 -0.01562 0.00638 -0.00927 2.61895 R29 2.05176 0.00096 0.00098 0.00080 0.00178 2.05354 R30 2.58258 0.00084 -0.00586 0.00373 -0.00218 2.58040 R31 2.60317 0.00224 0.00619 -0.00045 0.00573 2.60890 R32 2.04828 -0.00194 -0.00114 -0.00049 -0.00163 2.04664 R33 2.66768 -0.00112 -0.01195 0.00461 -0.00734 2.66033 R34 2.03734 0.00083 0.00127 0.00048 0.00175 2.03910 R35 2.78696 0.00018 0.00058 -0.00002 0.00055 2.78751 R36 2.65292 -0.00045 -0.00075 -0.00009 -0.00084 2.65208 R37 2.65546 -0.00189 -0.00142 -0.00145 -0.00287 2.65260 R38 2.61941 0.00153 0.00046 0.00143 0.00189 2.62130 R39 2.04081 0.00144 0.00339 0.00025 0.00364 2.04446 R40 2.65181 -0.00130 -0.00054 -0.00122 -0.00176 2.65005 R41 2.04138 0.00135 0.00281 0.00045 0.00326 2.04464 R42 2.65333 -0.00075 -0.00111 -0.00029 -0.00140 2.65193 R43 2.69930 0.00151 0.00124 0.00124 0.00248 2.70178 R44 2.61655 0.00196 0.00165 0.00128 0.00292 2.61948 R45 2.04220 0.00112 0.00256 0.00025 0.00281 2.04500 R46 2.04065 0.00132 0.00216 0.00076 0.00291 2.04356 A1 1.54748 0.00202 -0.00025 0.00462 0.00426 1.55174 A2 1.92139 -0.00011 -0.00245 0.00206 -0.00039 1.92101 A3 1.80678 -0.00461 -0.00458 -0.01000 -0.01458 1.79219 A4 1.80493 -0.00593 -0.00546 -0.01041 -0.01587 1.78905 A5 1.90657 0.00168 -0.00063 0.00446 0.00382 1.91039 A6 2.12344 -0.00280 -0.00577 -0.00209 -0.00784 2.11560 A7 2.25316 0.00112 0.00634 -0.00236 0.00400 2.25715 A8 1.95776 0.00346 0.00521 0.00463 0.00979 1.96755 A9 1.98679 0.00699 0.00772 0.01272 0.02045 2.00724 A10 2.16235 -0.00346 -0.00395 -0.00620 -0.01015 2.15220 A11 2.13401 -0.00353 -0.00376 -0.00654 -0.01031 2.12370 A12 1.91971 0.00187 0.00295 0.00323 0.00617 1.92588 A13 2.22078 -0.00205 -0.00375 -0.00410 -0.00784 2.21294 A14 2.14264 0.00019 0.00083 0.00087 0.00171 2.14436 A15 1.96380 0.00131 0.00609 -0.00055 0.00555 1.96936 A16 1.88285 -0.00068 -0.00397 0.00039 -0.00359 1.87926 A17 1.89611 -0.00005 0.00508 -0.00313 0.00197 1.89809 A18 1.93178 -0.00077 -0.00464 0.00127 -0.00338 1.92840 A19 1.88049 -0.00015 -0.00087 -0.00027 -0.00110 1.87939 A20 1.90813 0.00035 -0.00170 0.00230 0.00060 1.90872 A21 1.82715 0.00325 0.00075 -0.00189 -0.00109 1.82606 A22 1.96922 -0.00310 -0.01173 -0.00407 -0.01577 1.95345 A23 1.96193 -0.00338 -0.01018 -0.00182 -0.01199 1.94994 A24 1.95164 -0.00323 -0.00802 0.00505 -0.00296 1.94868 A25 1.90976 0.00004 0.01416 0.00018 0.01427 1.92404 A26 1.84592 0.00612 0.01478 0.00268 0.01739 1.86331 A27 2.09286 -0.00546 -0.00018 -0.00290 -0.00305 2.08981 A28 2.14264 0.00629 -0.00641 0.00702 0.00065 2.14329 A29 2.04764 -0.00084 0.00586 -0.00411 0.00189 2.04953 A30 2.06863 0.00146 0.00807 -0.00106 0.00718 2.07581 A31 2.13851 -0.00070 -0.00174 0.00248 0.00071 2.13923 A32 2.07559 -0.00076 -0.00696 -0.00134 -0.00834 2.06725 A33 2.05181 0.00132 0.00589 -0.00018 0.00562 2.05743 A34 2.08870 -0.00098 -0.00000 -0.00202 -0.00210 2.08660 A35 2.14240 -0.00036 -0.00624 0.00199 -0.00418 2.13822 A36 2.07705 -0.00130 -0.01822 0.00601 -0.01221 2.06484 A37 2.06641 0.00074 0.01023 -0.00355 0.00667 2.07309 A38 2.13917 0.00055 0.00750 -0.00253 0.00497 2.14414 A39 2.05262 0.00425 0.04164 -0.01292 0.02864 2.08126 A40 2.04123 0.00326 0.01383 -0.00366 0.01007 2.05130 A41 2.06634 -0.00004 0.01745 -0.00687 0.01049 2.07683 A42 2.17560 -0.00323 -0.03201 0.01046 -0.02170 2.15390 A43 2.24489 -0.00131 -0.00301 0.00129 -0.00173 2.24316 A44 2.03656 0.00111 0.00405 -0.00248 0.00157 2.03813 A45 2.00173 0.00021 -0.00103 0.00120 0.00016 2.00189 A46 1.96836 -0.00368 -0.00425 -0.00523 -0.00952 1.95883 A47 2.19528 0.00111 -0.00090 0.00252 0.00164 2.19692 A48 2.11810 0.00257 0.00543 0.00258 0.00803 2.12613 A49 1.95924 -0.00133 -0.00351 -0.00119 -0.00477 1.95446 A50 2.09131 0.00126 0.00238 0.00212 0.00453 2.09584 A51 2.23262 0.00007 0.00103 -0.00080 0.00026 2.23288 A52 1.99182 -0.00047 0.00275 -0.00250 0.00018 1.99200 A53 2.11112 -0.00086 -0.00699 0.00205 -0.00493 2.10618 A54 2.18024 0.00133 0.00422 0.00040 0.00463 2.18487 A55 2.10875 0.00300 0.00656 0.00273 0.00929 2.11805 A56 2.09101 -0.00152 -0.00157 -0.00216 -0.00373 2.08728 A57 2.08342 -0.00149 -0.00499 -0.00057 -0.00556 2.07786 A58 2.10338 0.00090 0.00297 0.00036 0.00334 2.10671 A59 2.11166 -0.00062 -0.00286 -0.00004 -0.00290 2.10876 A60 2.06813 -0.00028 -0.00013 -0.00032 -0.00045 2.06768 A61 2.08630 0.00096 0.00326 0.00032 0.00358 2.08988 A62 2.09584 0.00033 0.00133 0.00089 0.00222 2.09805 A63 2.10104 -0.00129 -0.00459 -0.00120 -0.00580 2.09525 A64 2.10323 -0.00223 -0.00722 -0.00096 -0.00818 2.09505 A65 2.08996 0.00087 0.00280 0.00053 0.00333 2.09329 A66 2.08999 0.00136 0.00442 0.00043 0.00485 2.09484 A67 2.08467 0.00155 0.00488 0.00083 0.00571 2.09038 A68 2.10046 -0.00141 -0.00474 -0.00123 -0.00597 2.09448 A69 2.09806 -0.00014 -0.00014 0.00041 0.00027 2.09833 A70 2.10537 0.00031 0.00110 0.00002 0.00112 2.10649 A71 2.08992 -0.00113 -0.00509 -0.00067 -0.00576 2.08415 A72 2.08789 0.00081 0.00399 0.00065 0.00465 2.09254 A73 3.13855 0.00028 0.00346 -0.00346 0.00000 3.13856 A74 3.14166 0.00001 0.00018 -0.00090 -0.00072 3.14094 D1 -0.01341 0.00036 -0.00242 0.02293 0.02047 0.00706 D2 3.07058 0.00057 0.00360 0.02031 0.02388 3.09446 D3 0.00767 -0.00038 0.00157 -0.02419 -0.02269 -0.01502 D4 -3.14088 -0.00028 -0.00569 -0.00775 -0.01348 3.12882 D5 -2.87353 0.00190 0.02162 0.00509 0.02670 -2.84683 D6 -0.74737 -0.00169 0.00584 0.00772 0.01359 -0.73378 D7 1.33829 0.00163 0.00953 0.00699 0.01652 1.35481 D8 0.00075 0.00013 0.00009 0.00457 0.00468 0.00543 D9 3.13435 0.00013 0.00122 0.00182 0.00303 3.13738 D10 -0.00096 -0.00008 -0.00086 -0.00223 -0.00306 -0.00402 D11 -3.13169 -0.00032 -0.00683 -0.00260 -0.00940 -3.14109 D12 -0.00038 0.00006 -0.00118 0.00323 0.00201 0.00163 D13 -3.13730 0.00013 0.00553 -0.00005 0.00550 -3.13179 D14 -0.00024 -0.00012 0.00068 -0.00487 -0.00421 -0.00444 D15 -3.13398 -0.00012 -0.00042 -0.00217 -0.00259 -3.13657 D16 0.00088 0.00002 0.00134 -0.00059 0.00076 0.00164 D17 3.13219 0.00023 0.00699 -0.00027 0.00672 3.13891 D18 3.13734 -0.00008 -0.00616 0.00301 -0.00314 3.13420 D19 -0.01453 0.00013 -0.00052 0.00332 0.00283 -0.01171 D20 1.78395 -0.00054 -0.00528 0.00084 -0.00443 1.77952 D21 -0.35192 0.00006 -0.00057 -0.00067 -0.00124 -0.35316 D22 -2.41862 0.00005 0.00090 -0.00191 -0.00103 -2.41965 D23 -1.35195 -0.00045 0.00299 -0.00317 -0.00016 -1.35212 D24 2.79536 0.00016 0.00770 -0.00468 0.00302 2.79838 D25 0.72867 0.00014 0.00917 -0.00592 0.00323 0.73190 D26 0.01558 -0.00019 0.00268 -0.01488 -0.01222 0.00335 D27 -3.07130 -0.00034 -0.00285 -0.01240 -0.01527 -3.08657 D28 -0.00981 -0.00013 -0.00153 -0.00383 -0.00537 -0.01518 D29 3.13668 0.00012 0.00079 0.00617 0.00691 -3.13960 D30 1.13168 -0.00001 0.01022 -0.02417 -0.01395 1.11772 D31 -1.00597 0.00351 0.02834 -0.02087 0.00749 -0.99848 D32 -3.04516 -0.00213 0.00595 -0.02730 -0.02138 -3.06655 D33 -3.04349 -0.00053 0.00600 -0.02315 -0.01714 -3.06063 D34 1.10205 0.00299 0.02412 -0.01985 0.00430 1.10635 D35 -0.93714 -0.00265 0.00173 -0.02628 -0.02457 -0.96172 D36 -0.95802 -0.00064 0.00073 -0.01978 -0.01905 -0.97707 D37 -3.09567 0.00287 0.01886 -0.01648 0.00239 -3.09328 D38 1.14832 -0.00276 -0.00354 -0.02291 -0.02648 1.12184 D39 -0.09925 0.00100 0.07744 -0.01243 0.06500 -0.03425 D40 3.05195 0.00236 0.10556 -0.01342 0.09220 -3.13904 D41 1.95504 0.00085 0.06541 -0.01411 0.05121 2.00625 D42 -1.17694 0.00221 0.09353 -0.01510 0.07841 -1.09853 D43 -2.25076 0.00290 0.08730 -0.00950 0.07778 -2.17298 D44 0.90044 0.00426 0.11541 -0.01049 0.10498 1.00542 D45 0.09124 0.00153 0.02203 -0.00506 0.01698 0.10822 D46 -3.05489 0.00149 0.02388 -0.00402 0.01987 -3.03502 D47 -1.93095 -0.00050 0.01836 -0.00177 0.01656 -1.91438 D48 1.20611 -0.00054 0.02021 -0.00072 0.01945 1.22556 D49 2.24735 -0.00022 0.01118 -0.00941 0.00179 2.24914 D50 -0.89878 -0.00026 0.01302 -0.00836 0.00468 -0.89409 D51 -3.13769 0.00046 0.01254 0.00346 0.01599 -3.12171 D52 -0.02877 0.00046 -0.00422 0.00657 0.00232 -0.02645 D53 -0.00519 -0.00079 -0.01442 0.00446 -0.00978 -0.01497 D54 3.10373 -0.00079 -0.03118 0.00758 -0.02344 3.08029 D55 0.04327 0.00276 0.01771 0.00990 0.02763 0.07090 D56 -3.10371 -0.00097 -0.01245 -0.00669 -0.01909 -3.12280 D57 -3.08895 0.00412 0.04530 0.00892 0.05427 -3.03469 D58 0.04726 0.00038 0.01514 -0.00766 0.00755 0.05480 D59 3.11367 0.00112 0.01465 0.01055 0.02525 3.13891 D60 -0.05297 0.00038 0.00268 0.00085 0.00360 -0.04937 D61 0.00354 0.00112 0.03064 0.00748 0.03819 0.04173 D62 3.12009 0.00038 0.01867 -0.00222 0.01654 3.13663 D63 -3.09583 -0.00050 -0.00511 -0.01293 -0.01797 -3.11380 D64 0.08067 -0.00040 0.00683 -0.01033 -0.00346 0.07721 D65 0.07131 0.00022 0.00696 -0.00305 0.00393 0.07524 D66 -3.03538 0.00033 0.01891 -0.00045 0.01844 -3.01694 D67 -0.02913 -0.00057 -0.00619 0.00010 -0.00611 -0.03523 D68 3.07603 -0.00068 -0.01861 -0.00263 -0.02123 3.05480 D69 3.10655 -0.00357 -0.03567 -0.01150 -0.04710 3.05945 D70 -0.02959 0.00021 -0.00498 0.00529 0.00027 -0.02932 D71 0.05115 0.00033 -0.00137 0.01119 0.00982 0.06097 D72 3.13055 0.00036 0.00486 0.00812 0.01298 -3.13965 D73 -3.08598 0.00036 -0.00318 0.01017 0.00698 -3.07900 D74 -0.00659 0.00039 0.00305 0.00710 0.01014 0.00355 D75 -0.00066 0.00037 -0.00045 0.02185 0.02138 0.02071 D76 3.13581 0.00011 -0.00294 0.01140 0.00842 -3.13895 D77 -3.13460 0.00026 0.00752 0.00375 0.01126 -3.12334 D78 0.00188 -0.00001 0.00504 -0.00671 -0.00170 0.00018 D79 -3.00908 -0.00014 0.00233 -0.00874 -0.00640 -3.01549 D80 0.13086 -0.00016 0.00268 -0.00925 -0.00657 0.12429 D81 0.13795 0.00014 0.00493 0.00240 0.00732 0.14528 D82 -3.00529 0.00012 0.00528 0.00189 0.00716 -2.99813 D83 3.13926 0.00001 0.00275 -0.00104 0.00171 3.14098 D84 0.00392 0.00008 0.00526 -0.00109 0.00417 0.00809 D85 -0.00068 0.00004 0.00240 -0.00052 0.00188 0.00119 D86 -3.13603 0.00011 0.00491 -0.00058 0.00434 -3.13170 D87 -3.13961 -0.00005 -0.00295 0.00035 -0.00261 3.14096 D88 0.00497 -0.00005 -0.00371 0.00087 -0.00284 0.00213 D89 0.00035 -0.00007 -0.00260 -0.00016 -0.00276 -0.00240 D90 -3.13825 -0.00007 -0.00336 0.00037 -0.00299 -3.14124 D91 0.00003 0.00002 -0.00038 0.00071 0.00033 0.00036 D92 -3.13931 0.00002 0.00019 0.00042 0.00061 -3.13870 D93 3.13553 -0.00005 -0.00285 0.00076 -0.00208 3.13345 D94 -0.00381 -0.00004 -0.00228 0.00048 -0.00180 -0.00561 D95 0.00097 -0.00005 -0.00149 -0.00023 -0.00171 -0.00074 D96 -3.14120 -0.00000 -0.00055 0.00029 -0.00025 -3.14145 D97 3.14030 -0.00005 -0.00204 0.00006 -0.00197 3.13832 D98 -0.00187 -0.00001 -0.00110 0.00058 -0.00052 -0.00239 D99 -0.00129 0.00002 0.00128 -0.00044 0.00084 -0.00045 D100 3.13882 0.00005 0.00182 0.00012 0.00194 3.14076 D101 3.14087 -0.00003 0.00034 -0.00096 -0.00062 3.14026 D102 -0.00220 0.00001 0.00088 -0.00040 0.00048 -0.00172 D103 0.00063 0.00004 0.00078 0.00063 0.00142 0.00204 D104 3.13923 0.00004 0.00153 0.00011 0.00163 3.14087 D105 -3.13949 0.00001 0.00025 0.00007 0.00032 -3.13917 D106 -0.00088 0.00001 0.00100 -0.00046 0.00054 -0.00035 Item Value Threshold Converged? Maximum Force 0.006991 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.386624 0.001800 NO RMS Displacement 0.062122 0.001200 NO Predicted change in Energy=-7.122987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.112590 5.343023 7.710350 2 9 0 -0.384742 7.456683 1.403186 3 9 0 2.904327 10.215114 4.782237 4 8 0 2.667210 5.936591 5.004884 5 1 0 1.727769 5.742427 4.897204 6 7 0 5.311321 6.006346 1.701313 7 7 0 4.985985 8.091310 2.522180 8 7 0 4.776287 7.157346 3.490652 9 7 0 1.863142 7.726309 8.746162 10 7 0 -0.006374 9.124939 15.998760 11 6 0 5.299194 7.351377 1.474456 12 6 0 4.974949 5.924099 2.976946 13 6 0 4.389704 7.541959 4.834916 14 6 0 2.866071 7.338487 5.108889 15 6 0 1.978950 8.136314 4.080269 16 6 0 1.159541 7.440146 3.183320 17 6 0 0.404480 8.157543 2.270085 18 6 0 0.383656 9.551027 2.245660 19 6 0 1.219424 10.236071 3.113355 20 6 0 1.998437 9.530859 3.985349 21 6 0 2.515388 7.844107 6.458566 22 6 0 2.158748 7.123529 7.580866 23 6 0 1.682974 5.504672 9.336116 24 6 0 1.607977 6.854245 9.729679 25 6 0 1.261068 7.326839 11.083265 26 6 0 1.137735 6.434159 12.159135 27 6 0 0.811612 6.893409 13.426758 28 6 0 0.602064 8.263888 13.637607 29 6 0 0.723209 9.165600 12.569146 30 6 0 1.050900 8.696630 11.306553 31 6 0 0.265913 8.741819 14.942478 32 1 0 5.534595 7.793258 0.518676 33 1 0 4.868413 5.023743 3.559630 34 1 0 1.123204 6.360523 3.146158 35 1 0 -0.317325 10.052253 1.583631 36 1 0 2.538846 8.917788 6.598668 37 1 0 1.505240 4.627185 9.938413 38 1 0 1.302425 5.373806 12.021318 39 1 0 0.721231 6.198390 14.251044 40 1 0 0.560629 10.222974 12.732291 41 1 0 1.144113 9.389627 10.481626 42 1 0 4.664687 8.583317 4.971753 43 1 0 4.939433 6.926268 5.547451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.105247 0.000000 3 F 5.739160 5.463048 0.000000 4 O 2.824795 4.959568 4.290869 0.000000 5 H 2.867298 4.428266 4.626277 0.965321 0.000000 6 N 6.839619 5.885362 5.744513 4.231994 4.808869 7 N 6.536558 5.522644 3.735197 4.022854 4.666258 8 N 5.309698 5.575243 3.810822 2.869032 3.643329 9 N 2.610591 7.684073 4.794885 4.224545 4.332273 10 N 9.353643 14.695475 11.639203 11.754953 11.734273 11 C 7.285211 5.685358 4.987764 4.625244 5.201827 12 C 5.562001 5.792394 5.095033 3.072190 3.776848 13 C 4.276527 5.880423 3.058574 2.360737 3.213735 14 C 3.364106 4.930922 2.895366 1.419745 1.971789 15 C 4.582338 3.635341 2.381279 2.483425 2.541884 16 C 5.079392 2.356684 3.647089 2.802114 2.478413 17 C 6.358902 1.365865 4.098017 4.187087 3.806000 18 C 7.110510 2.384633 3.637171 5.088427 4.831435 19 C 6.772889 3.636347 2.371604 4.915232 4.861417 20 C 5.605946 4.080357 1.387037 3.795454 3.906015 21 C 2.825708 5.841037 2.929681 2.403093 2.734090 22 C 1.785805 6.689100 4.236285 2.881499 3.048807 23 C 1.689325 8.427169 6.664667 4.462605 4.445500 24 C 2.572182 8.582793 6.119898 4.928260 4.960172 25 C 4.004644 9.819850 7.123580 6.391927 6.402774 26 C 4.683227 10.911184 8.475559 7.332815 7.318625 27 C 6.064122 12.096066 9.494258 8.676791 8.655483 28 C 6.778312 12.300667 9.355494 9.176330 9.166221 29 C 6.336433 11.350181 8.154429 8.451255 8.460848 30 C 5.030561 10.083412 6.950373 7.066916 7.089796 31 C 8.201568 13.615702 10.600110 10.601476 10.584937 32 H 8.332703 5.994514 5.564319 5.638721 6.153808 33 H 4.992491 6.177789 5.683549 2.786996 3.488446 34 H 4.779753 2.552140 4.550497 2.453271 1.952871 35 H 8.100494 2.602707 4.542757 6.127895 5.808336 36 H 3.767821 6.138014 2.261869 3.382922 3.692660 37 H 2.417760 9.188481 7.731012 5.234923 5.167888 38 H 4.386543 10.951239 8.854866 7.170056 7.146313 39 H 6.741530 12.956617 10.514671 9.452346 9.418882 40 H 7.172336 11.700201 8.288325 9.084249 9.100884 41 H 4.999293 9.407005 6.021862 6.651164 6.695408 42 H 4.951022 6.284958 2.407809 3.316047 4.086771 43 H 3.895617 6.767799 3.942552 2.537092 3.484119 6 7 8 9 10 6 N 0.000000 7 N 2.264230 0.000000 8 N 2.193809 1.361691 0.000000 9 N 8.029826 6.973043 6.035770 0.000000 10 N 15.569858 14.408686 13.535066 7.619148 0.000000 11 C 1.364082 1.320351 2.091920 8.051381 15.564382 12 C 1.321798 2.214438 1.350651 6.798174 14.304775 13 C 3.609287 2.450732 1.450662 4.659973 12.102179 14 C 4.400615 3.428095 2.510064 3.792892 11.403142 15 C 4.615289 3.387023 3.021774 4.685305 12.123090 16 C 4.635667 3.937359 3.640780 5.614460 12.978188 17 C 5.387786 4.588913 4.647889 6.652311 13.768847 18 C 6.094502 4.836183 5.155086 6.911947 13.765225 19 C 6.052112 4.374525 4.719340 6.200145 12.991183 20 C 5.349225 3.624721 3.687104 5.093137 12.186307 21 C 5.816017 4.654041 3.793655 2.381680 9.950634 22 C 6.764315 5.875387 4.856182 1.344858 8.919324 23 C 8.467987 8.001894 6.816844 2.305684 7.768594 24 C 8.881911 8.055390 7.003964 1.338996 6.860288 25 C 10.303847 9.367582 8.368587 2.446245 5.385320 26 C 11.268002 10.508382 9.428926 3.720786 4.826179 27 C 12.590485 11.737554 10.701145 4.869026 3.502002 28 C 13.028764 11.949948 11.027658 5.079915 2.585856 29 C 12.212349 10.966627 10.142957 4.241016 3.506592 30 C 10.846632 9.644507 8.794100 2.856021 4.828880 31 C 14.431472 13.302859 12.409606 6.478945 1.156137 32 H 2.154423 2.098532 3.132421 9.009749 16.495718 33 H 2.148259 3.240385 2.136705 6.575381 13.975526 34 H 4.444473 4.278557 3.754812 5.811448 13.194973 35 H 6.932883 5.731602 6.161339 7.840045 14.448270 36 H 6.336181 4.825900 4.214862 2.547142 9.740779 37 H 9.178134 8.894732 7.659966 3.339779 7.696920 38 H 11.089357 10.544528 9.381950 4.071280 5.621744 39 H 13.364190 12.622898 11.539026 5.825996 3.485486 40 H 12.729159 11.330231 10.610265 4.880481 3.492419 41 H 10.291069 8.932994 8.188374 2.509076 5.642025 42 H 4.213631 2.519069 2.059006 4.778000 11.987788 43 H 3.972069 3.242184 2.076158 4.509477 11.769665 11 12 13 14 15 11 C 0.000000 12 C 2.097554 0.000000 13 C 3.486573 2.532200 0.000000 14 C 4.373712 3.315575 1.561383 0.000000 15 C 4.293065 3.884228 2.595089 1.575301 0.000000 16 C 4.479377 4.110758 3.629337 2.574955 1.400213 17 C 5.024057 5.135865 4.779049 3.845659 2.399202 18 C 5.440195 5.896555 5.175811 4.388143 2.812857 19 C 5.258514 5.719762 4.502520 3.884533 2.433265 20 C 4.685053 4.783849 3.224227 2.611823 1.397907 21 C 5.730071 4.675206 2.498118 1.483327 2.455494 22 C 6.870412 5.528626 3.562652 2.580152 3.648595 23 C 8.848337 7.173010 5.633625 4.757316 5.885328 24 C 9.056541 7.602702 5.671830 4.813418 5.804926 25 C 10.422872 9.026239 6.991173 6.186222 7.086082 26 C 11.503104 9.964786 8.089914 7.315116 8.298979 27 C 12.775197 11.290328 9.329689 8.579385 9.500756 28 C 13.070499 11.757824 9.610138 8.872493 9.656853 29 C 12.137677 10.981573 8.711929 7.974061 8.642764 30 C 10.794806 9.615999 7.373124 6.599275 7.307148 31 C 14.444891 13.163910 10.982173 10.267894 11.013116 32 H 1.078975 3.138479 4.472567 5.328967 5.044328 33 H 3.154585 1.077735 2.863028 3.430396 4.278804 34 H 4.606004 3.880083 3.862346 2.801127 2.181353 35 H 6.233132 6.855009 6.247283 5.470464 3.895753 36 H 6.027497 5.292792 2.903343 2.195611 2.695648 37 H 9.667154 7.885613 6.546886 5.703273 6.845162 38 H 11.450818 9.777061 8.116437 7.354362 8.435010 39 H 13.620879 12.052994 10.194427 9.459343 10.429865 40 H 12.547466 11.538340 9.177046 8.470631 9.012395 41 H 10.126612 9.110731 6.770012 6.003218 6.576102 42 H 3.761829 3.338705 1.085710 2.191671 2.864915 43 H 4.110892 2.759184 1.090405 2.158955 3.518706 16 17 18 19 20 16 C 0.000000 17 C 1.385198 0.000000 18 C 2.436600 1.393854 0.000000 19 C 2.797441 2.386529 1.385889 0.000000 20 C 2.391250 2.714559 2.373698 1.365489 0.000000 21 C 3.567736 4.700802 5.020601 4.311781 3.037955 22 C 4.520738 5.687797 6.124387 5.525297 4.329974 23 C 6.471240 7.655133 8.266546 7.830950 6.703761 24 C 6.587806 7.667629 8.048735 7.440663 6.349334 25 C 7.901409 8.893590 9.155333 8.484387 7.468723 26 C 9.032040 10.064841 10.419237 9.812612 8.783002 27 C 10.263917 11.235441 11.500567 10.849239 9.874457 28 C 10.501497 11.369736 11.466511 10.725228 9.834691 29 C 9.553079 10.353185 10.336258 9.529120 8.685689 30 C 8.220551 9.075584 9.125513 8.338271 7.429252 31 C 11.864683 12.686612 12.723123 11.961192 11.121281 32 H 5.134795 5.433067 5.710026 5.596463 5.247999 33 H 4.442561 5.604491 6.506601 6.378295 5.360232 34 H 1.080874 2.124464 3.396637 3.876881 3.394305 35 H 3.400476 2.140595 1.086685 2.176107 3.376812 36 H 3.968691 4.885705 4.898419 3.952992 2.738125 37 H 7.325540 8.513421 9.202207 8.838705 7.728404 38 H 9.077465 10.180473 10.670370 10.148907 9.074266 39 H 11.145788 12.144217 12.469298 11.857453 10.868353 40 H 9.964219 10.665277 10.509627 9.641478 8.891305 41 H 7.554203 8.336336 8.272574 7.417112 6.553734 42 H 4.097728 5.062574 5.166746 4.249126 2.996617 43 H 4.487847 5.729133 6.208565 5.542390 4.227707 21 22 23 24 25 21 C 0.000000 22 C 1.380573 0.000000 23 C 3.800811 2.434741 0.000000 24 C 3.536015 2.234561 1.407787 0.000000 25 C 4.819618 3.621320 2.559458 1.475088 0.000000 26 C 6.031780 4.741123 3.021699 2.509951 1.403419 27 C 7.236186 6.003515 4.406951 3.782079 2.425249 28 C 7.441482 6.356712 5.223453 4.274442 2.799466 29 C 6.503649 5.577972 4.977553 3.766663 2.424496 30 C 5.135611 4.193175 3.804042 2.488222 1.403694 31 C 8.822856 7.771423 6.627101 5.704151 4.229188 32 H 6.663369 7.856170 9.890393 10.056971 11.405749 33 H 4.679210 5.284101 6.614084 7.214616 8.655765 34 H 3.887318 4.617485 6.273867 6.619782 7.996902 35 H 6.055176 7.118650 9.207753 8.960588 10.008108 36 H 1.083038 2.080517 4.458195 3.863672 4.927012 37 H 4.845443 3.495258 1.079043 2.239178 2.942522 38 H 6.206277 4.848962 2.715189 2.745300 2.167024 39 H 8.163952 6.885755 5.055958 4.653946 3.405826 40 H 6.988542 6.220749 5.920814 4.632596 3.405510 41 H 4.522614 3.818258 4.086006 2.684913 2.151917 42 H 2.715977 3.901049 6.116890 5.913631 7.107316 43 H 2.747463 3.450492 5.194174 5.347412 6.658533 26 27 28 29 30 26 C 0.000000 27 C 1.387132 0.000000 28 C 2.412619 1.402348 0.000000 29 C 2.792976 2.430260 1.403342 0.000000 30 C 2.419342 2.793589 2.412993 1.386167 0.000000 31 C 3.719189 2.451900 1.429722 2.453857 3.719973 32 H 12.517181 13.774429 14.023470 13.047858 11.717418 33 H 9.479384 10.831136 11.413408 10.747516 9.385005 34 H 9.013290 10.299117 10.675434 9.839775 8.488502 35 H 11.271605 12.309039 12.220550 11.070249 9.911859 36 H 6.249025 7.328319 7.329759 6.245363 4.942375 37 H 2.886490 4.217280 5.265489 5.303729 4.317247 38 H 1.081881 2.127288 3.384593 3.874702 3.408125 39 H 2.145961 1.081974 2.157960 3.410736 3.875554 40 H 3.875136 3.410466 2.158548 1.082168 2.145418 41 H 3.398363 3.874980 3.394307 2.141283 1.081405 42 H 8.289556 9.443998 9.576219 8.578735 7.293969 43 H 7.642607 8.895137 9.276455 8.490899 7.170922 31 32 33 34 35 31 C 0.000000 32 H 15.385215 0.000000 33 H 12.828730 4.166703 0.000000 34 H 12.064770 5.330738 3.998066 0.000000 35 H 13.435631 6.362559 7.488816 4.259751 0.000000 36 H 8.649645 6.870617 5.461339 4.523657 5.881778 37 H 6.595969 10.723393 7.221984 7.020338 10.126968 38 H 4.577231 12.493029 9.189068 8.931640 11.552348 39 H 2.674776 14.638648 11.527587 11.113342 13.281348 40 H 2.676865 13.409558 11.389764 10.350312 11.184478 41 H 4.592395 11.003867 8.991406 7.936309 9.041525 42 H 10.899069 4.605521 3.834861 4.562424 6.201418 43 H 10.649157 5.137555 2.752468 4.544214 7.288151 36 37 38 39 40 36 H 0.000000 37 H 5.534574 0.000000 38 H 6.594974 2.221952 0.000000 39 H 8.322122 4.656409 2.447327 0.000000 40 H 6.575575 6.325417 4.956831 4.304612 0.000000 41 H 4.152743 4.806907 4.303782 4.956949 2.469901 42 H 2.697763 7.092305 8.444059 10.360694 8.930718 43 H 3.291509 6.029926 7.586100 9.699257 9.036820 41 42 43 41 H 0.000000 42 H 6.588117 0.000000 43 H 6.694675 1.775591 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): 0.3055999 0.0579875 0.0547098 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.4031932551 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.55D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.032091 -0.007219 0.004467 Rot= 0.999999 -0.000055 -0.000125 -0.001356 Ang= -0.16 deg. B after Tr= 0.017148 -0.009447 0.004533 Rot= 1.000000 0.000343 -0.000040 -0.000206 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2175 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3232 1002. Error on total polarization charges = 0.01969 SCF Done: E(RB3LYP) = -1755.12381855 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001080898 -0.000346142 -0.000922373 2 9 0.000212151 0.000429732 0.000316050 3 9 0.000832549 -0.000439451 0.001244959 4 8 -0.000120296 -0.000038660 0.000547334 5 1 -0.000085505 -0.000047484 -0.000111366 6 7 -0.000556904 0.001154829 0.000732503 7 7 -0.000346298 -0.001173411 -0.000534017 8 7 -0.000415894 0.000354134 0.001684321 9 7 -0.000565868 -0.000334319 0.000821959 10 7 0.000117952 -0.000033475 -0.000409046 11 6 0.000798267 0.000528594 -0.001563568 12 6 0.000320280 -0.000314634 0.000068330 13 6 -0.000101135 -0.000346367 -0.000495221 14 6 0.000103444 0.000601533 -0.001015426 15 6 0.000394529 0.000135984 0.001057258 16 6 -0.000308081 -0.000011486 0.000231586 17 6 -0.000144164 0.000266255 -0.000165164 18 6 -0.000023862 -0.000392509 -0.000101971 19 6 -0.000205281 -0.000853681 -0.000016986 20 6 -0.000174099 -0.000711652 -0.001146523 21 6 0.000037661 0.000195872 0.000394673 22 6 0.001027334 0.000373311 -0.000260894 23 6 0.001233070 -0.000062288 0.000607251 24 6 -0.000751858 0.000664543 -0.000714936 25 6 0.000048350 -0.000321088 -0.000162965 26 6 -0.000095019 0.000605633 0.000012830 27 6 0.000049772 0.000282822 -0.000517342 28 6 -0.000038474 0.000275144 0.000202957 29 6 0.000109472 -0.000669666 -0.000090561 30 6 0.000003701 -0.000036211 0.000142641 31 6 -0.000195529 -0.000031256 0.000646085 32 1 0.000084282 0.000130526 -0.000312425 33 1 -0.000115190 -0.000174153 0.000050037 34 1 0.000095345 -0.000136803 -0.000448147 35 1 -0.000065580 0.000173354 -0.000069147 36 1 -0.000063327 0.000357340 -0.000208052 37 1 -0.000021835 -0.000054254 0.000196612 38 1 0.000108777 -0.000327296 -0.000064085 39 1 -0.000037307 -0.000090657 0.000248645 40 1 -0.000048706 0.000212614 0.000127550 41 1 0.000078821 0.000003636 -0.000230305 42 1 -0.000109559 0.000275305 -0.000053269 43 1 0.000014912 -0.000074218 0.000280206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684321 RMS 0.000492279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383122 RMS 0.000421878 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= -4.88D-04 DEPred=-7.12D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.2426D-01 6.0110D-01 Trust test= 6.85D-01 RLast= 2.00D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00811 0.00981 0.01071 0.01089 Eigenvalues --- 0.01361 0.01432 0.01508 0.01592 0.01625 Eigenvalues --- 0.01690 0.01707 0.01755 0.01774 0.01942 Eigenvalues --- 0.01991 0.02051 0.02055 0.02115 0.02121 Eigenvalues --- 0.02138 0.02156 0.02157 0.02175 0.02188 Eigenvalues --- 0.02191 0.02198 0.02210 0.02220 0.02269 Eigenvalues --- 0.02288 0.02335 0.02433 0.02448 0.02480 Eigenvalues --- 0.02527 0.03161 0.04369 0.05438 0.06305 Eigenvalues --- 0.06849 0.07512 0.09493 0.12507 0.12903 Eigenvalues --- 0.15987 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16020 0.16046 Eigenvalues --- 0.16227 0.17141 0.19869 0.22002 0.22063 Eigenvalues --- 0.22155 0.22976 0.23488 0.23628 0.23699 Eigenvalues --- 0.23792 0.24078 0.24806 0.24972 0.24976 Eigenvalues --- 0.24989 0.24997 0.24999 0.25000 0.25143 Eigenvalues --- 0.25735 0.26506 0.26915 0.27362 0.33085 Eigenvalues --- 0.33773 0.34592 0.34741 0.35107 0.35167 Eigenvalues --- 0.35272 0.35515 0.35542 0.35568 0.35697 Eigenvalues --- 0.35730 0.35988 0.36035 0.36130 0.36367 Eigenvalues --- 0.38626 0.40919 0.41022 0.41437 0.42186 Eigenvalues --- 0.42511 0.43156 0.44108 0.45159 0.45219 Eigenvalues --- 0.45502 0.46287 0.46421 0.46706 0.47462 Eigenvalues --- 0.47933 0.48509 0.49966 0.50827 0.51988 Eigenvalues --- 0.52758 0.53447 0.54124 0.54255 0.55006 Eigenvalues --- 0.59196 0.62708 1.30748 RFO step: Lambda=-1.83810621D-04 EMin= 2.40965006D-03 Quartic linear search produced a step of -0.15707. Iteration 1 RMS(Cart)= 0.02939615 RMS(Int)= 0.00020358 Iteration 2 RMS(Cart)= 0.00042817 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37468 0.00029 0.00113 -0.00115 -0.00003 3.37465 R2 3.19236 0.00048 0.00238 -0.00273 -0.00036 3.19200 R3 2.58111 -0.00054 -0.00170 0.00224 0.00054 2.58165 R4 2.62112 0.00104 -0.00264 0.00671 0.00408 2.62520 R5 1.82419 0.00010 0.00008 0.00011 0.00019 1.82438 R6 2.68293 0.00008 0.00109 -0.00220 -0.00111 2.68182 R7 2.57774 -0.00028 0.00003 -0.00061 -0.00058 2.57716 R8 2.49784 0.00043 -0.00023 0.00018 -0.00004 2.49779 R9 2.57322 0.00087 0.00058 -0.00042 0.00016 2.57338 R10 2.49510 0.00003 -0.00015 0.00034 0.00019 2.49529 R11 2.55236 -0.00003 0.00033 -0.00013 0.00020 2.55256 R12 2.74135 -0.00031 -0.00056 0.00021 -0.00036 2.74100 R13 2.54141 0.00030 -0.00095 0.00241 0.00146 2.54287 R14 2.53034 -0.00072 0.00100 -0.00272 -0.00171 2.52863 R15 2.18478 -0.00041 -0.00005 -0.00021 -0.00026 2.18452 R16 2.03897 0.00035 0.00017 0.00038 0.00055 2.03952 R17 2.03662 0.00018 0.00013 0.00025 0.00037 2.03700 R18 2.95059 -0.00034 -0.00057 0.00004 -0.00053 2.95005 R19 2.05169 0.00023 0.00022 0.00004 0.00026 2.05196 R20 2.06057 0.00023 0.00017 0.00034 0.00051 2.06107 R21 2.97689 -0.00172 0.00025 -0.00557 -0.00531 2.97157 R22 2.80308 0.00009 -0.00037 0.00122 0.00085 2.80393 R23 2.64602 0.00034 -0.00023 0.00141 0.00118 2.64720 R24 2.64166 -0.00177 -0.00003 -0.00302 -0.00304 2.63862 R25 2.61764 0.00024 0.00027 0.00003 0.00030 2.61795 R26 2.04255 0.00015 0.00015 0.00017 0.00033 2.04288 R27 2.63400 -0.00045 0.00092 -0.00299 -0.00206 2.63194 R28 2.61895 -0.00021 -0.00225 0.00383 0.00157 2.62052 R29 2.05354 0.00016 -0.00005 0.00059 0.00054 2.05408 R30 2.58040 -0.00028 -0.00105 0.00164 0.00059 2.58099 R31 2.60890 -0.00035 0.00057 -0.00128 -0.00071 2.60819 R32 2.04664 0.00033 -0.00001 0.00057 0.00056 2.04720 R33 2.66033 0.00015 -0.00168 0.00330 0.00162 2.66195 R34 2.03910 0.00016 0.00003 0.00041 0.00043 2.03953 R35 2.78751 -0.00015 0.00005 -0.00037 -0.00032 2.78720 R36 2.65208 -0.00022 -0.00005 -0.00033 -0.00037 2.65171 R37 2.65260 -0.00011 0.00011 -0.00066 -0.00054 2.65205 R38 2.62130 0.00005 -0.00019 0.00063 0.00044 2.62174 R39 2.04446 0.00034 0.00023 0.00050 0.00073 2.04519 R40 2.65005 -0.00010 0.00015 -0.00064 -0.00049 2.64956 R41 2.04464 0.00025 0.00016 0.00045 0.00060 2.04524 R42 2.65193 -0.00012 -0.00004 -0.00022 -0.00026 2.65167 R43 2.70178 0.00021 -0.00010 0.00079 0.00070 2.70248 R44 2.61948 0.00014 -0.00007 0.00061 0.00054 2.62002 R45 2.04500 0.00024 0.00017 0.00035 0.00052 2.04552 R46 2.04356 0.00019 0.00005 0.00051 0.00056 2.04412 A1 1.55174 -0.00023 -0.00073 0.00156 0.00073 1.55247 A2 1.92101 0.00006 -0.00052 0.00138 0.00086 1.92187 A3 1.79219 0.00123 0.00120 -0.00024 0.00096 1.79316 A4 1.78905 0.00127 0.00120 0.00002 0.00122 1.79027 A5 1.91039 -0.00079 -0.00075 -0.00015 -0.00091 1.90949 A6 2.11560 0.00014 -0.00014 -0.00004 -0.00017 2.11543 A7 2.25715 0.00064 0.00088 0.00019 0.00107 2.25822 A8 1.96755 0.00005 -0.00030 0.00142 0.00106 1.96861 A9 2.00724 -0.00143 -0.00138 0.00015 -0.00123 2.00601 A10 2.15220 0.00070 0.00066 -0.00004 0.00061 2.15281 A11 2.12370 0.00073 0.00073 -0.00007 0.00065 2.12435 A12 1.92588 -0.00029 -0.00027 0.00024 -0.00003 1.92585 A13 2.21294 0.00012 0.00034 -0.00110 -0.00075 2.21218 A14 2.14436 0.00017 -0.00007 0.00087 0.00079 2.14515 A15 1.96936 0.00011 0.00057 -0.00050 0.00007 1.96943 A16 1.87926 -0.00018 -0.00038 -0.00239 -0.00278 1.87648 A17 1.89809 0.00026 0.00090 0.00210 0.00300 1.90108 A18 1.92840 -0.00023 -0.00057 -0.00218 -0.00276 1.92564 A19 1.87939 -0.00001 -0.00003 0.00159 0.00156 1.88095 A20 1.90872 0.00007 -0.00050 0.00154 0.00105 1.90977 A21 1.82606 0.00038 0.00035 0.00308 0.00343 1.82950 A22 1.95345 0.00038 -0.00031 0.00246 0.00216 1.95561 A23 1.94994 -0.00011 -0.00053 0.00110 0.00057 1.95051 A24 1.94868 -0.00056 -0.00144 -0.00063 -0.00207 1.94661 A25 1.92404 0.00014 0.00112 -0.00204 -0.00093 1.92310 A26 1.86331 -0.00024 0.00078 -0.00388 -0.00311 1.86020 A27 2.08981 0.00206 0.00044 0.00481 0.00524 2.09506 A28 2.14329 -0.00238 -0.00162 -0.00342 -0.00504 2.13825 A29 2.04953 0.00032 0.00109 -0.00149 -0.00038 2.04914 A30 2.07581 -0.00047 0.00079 -0.00246 -0.00166 2.07415 A31 2.13923 0.00050 -0.00052 0.00303 0.00250 2.14172 A32 2.06725 -0.00004 -0.00034 -0.00066 -0.00101 2.06624 A33 2.05743 0.00017 0.00051 -0.00030 0.00021 2.05764 A34 2.08660 -0.00026 0.00033 -0.00182 -0.00150 2.08510 A35 2.13822 0.00009 -0.00082 0.00202 0.00121 2.13943 A36 2.06484 -0.00023 -0.00240 0.00361 0.00121 2.06604 A37 2.07309 0.00022 0.00138 -0.00165 -0.00027 2.07282 A38 2.14414 0.00000 0.00100 -0.00196 -0.00096 2.14318 A39 2.08126 0.00016 0.00538 -0.00907 -0.00370 2.07756 A40 2.05130 -0.00153 0.00170 -0.00707 -0.00537 2.04593 A41 2.07683 0.00142 0.00249 -0.00017 0.00232 2.07915 A42 2.15390 0.00012 -0.00419 0.00746 0.00326 2.15717 A43 2.24316 -0.00033 -0.00044 -0.00023 -0.00068 2.24248 A44 2.03813 -0.00007 0.00071 -0.00194 -0.00123 2.03690 A45 2.00189 0.00039 -0.00027 0.00218 0.00191 2.00380 A46 1.95883 0.00003 0.00049 -0.00164 -0.00122 1.95761 A47 2.19692 -0.00027 -0.00047 0.00057 0.00011 2.19703 A48 2.12613 0.00026 0.00003 0.00152 0.00156 2.12769 A49 1.95446 -0.00003 -0.00008 -0.00016 -0.00035 1.95411 A50 2.09584 0.00014 -0.00015 0.00125 0.00108 2.09692 A51 2.23288 -0.00012 0.00020 -0.00106 -0.00087 2.23201 A52 1.99200 0.00018 0.00062 -0.00080 -0.00022 1.99178 A53 2.10618 -0.00017 -0.00088 0.00108 0.00022 2.10640 A54 2.18487 -0.00001 0.00028 -0.00019 0.00010 2.18497 A55 2.11805 0.00027 0.00010 0.00137 0.00146 2.11951 A56 2.08728 -0.00010 0.00021 -0.00105 -0.00084 2.08645 A57 2.07786 -0.00017 -0.00031 -0.00032 -0.00063 2.07723 A58 2.10671 0.00010 0.00018 0.00016 0.00034 2.10705 A59 2.10876 -0.00008 -0.00022 -0.00004 -0.00027 2.10849 A60 2.06768 -0.00002 0.00004 -0.00012 -0.00007 2.06761 A61 2.08988 0.00019 0.00021 0.00042 0.00063 2.09051 A62 2.09805 -0.00000 -0.00003 0.00041 0.00037 2.09843 A63 2.09525 -0.00019 -0.00018 -0.00082 -0.00100 2.09424 A64 2.09505 -0.00035 -0.00043 -0.00082 -0.00125 2.09380 A65 2.09329 0.00011 0.00014 0.00031 0.00046 2.09375 A66 2.09484 0.00024 0.00029 0.00051 0.00079 2.09564 A67 2.09038 0.00022 0.00026 0.00062 0.00088 2.09126 A68 2.09448 -0.00021 -0.00019 -0.00089 -0.00107 2.09341 A69 2.09833 -0.00001 -0.00007 0.00027 0.00019 2.09852 A70 2.10649 0.00001 0.00009 -0.00006 0.00003 2.10652 A71 2.08415 -0.00017 -0.00030 -0.00057 -0.00087 2.08328 A72 2.09254 0.00015 0.00022 0.00062 0.00084 2.09338 A73 3.13856 0.00024 0.00082 0.00840 0.00922 3.14778 A74 3.14094 0.00004 0.00015 0.00137 0.00152 3.14246 D1 0.00706 -0.00065 -0.00379 -0.02067 -0.02446 -0.01740 D2 3.09446 -0.00031 -0.00290 -0.01129 -0.01419 3.08027 D3 -0.01502 0.00070 0.00394 0.02170 0.02565 0.01064 D4 3.12882 0.00017 0.00077 0.00593 0.00669 3.13552 D5 -2.84683 0.00024 0.00094 0.00397 0.00490 -2.84193 D6 -0.73378 0.00002 -0.00075 0.00649 0.00574 -0.72804 D7 1.35481 -0.00010 -0.00033 0.00398 0.00365 1.35846 D8 0.00543 -0.00020 -0.00071 -0.00399 -0.00471 0.00072 D9 3.13738 -0.00000 -0.00019 0.00080 0.00061 3.13799 D10 -0.00402 0.00010 0.00028 0.00176 0.00203 -0.00199 D11 -3.14109 -0.00000 -0.00014 -0.00077 -0.00091 3.14118 D12 0.00163 -0.00013 -0.00060 -0.00304 -0.00364 -0.00200 D13 -3.13179 -0.00009 0.00045 -0.00283 -0.00238 -3.13417 D14 -0.00444 0.00021 0.00082 0.00441 0.00523 0.00079 D15 -3.13657 0.00002 0.00031 -0.00030 0.00001 -3.13655 D16 0.00164 0.00002 0.00020 0.00080 0.00100 0.00264 D17 3.13891 0.00011 0.00060 0.00320 0.00381 -3.14047 D18 3.13420 -0.00003 -0.00097 0.00056 -0.00041 3.13380 D19 -0.01171 0.00006 -0.00057 0.00297 0.00240 -0.00930 D20 1.77952 -0.00030 -0.00056 -0.00880 -0.00936 1.77016 D21 -0.35316 0.00005 0.00006 -0.00406 -0.00400 -0.35717 D22 -2.41965 -0.00007 0.00038 -0.00571 -0.00533 -2.42498 D23 -1.35212 -0.00024 0.00073 -0.00855 -0.00781 -1.35993 D24 2.79838 0.00011 0.00135 -0.00380 -0.00245 2.79593 D25 0.73190 -0.00001 0.00167 -0.00545 -0.00378 0.72812 D26 0.00335 0.00043 0.00256 0.01375 0.01630 0.01965 D27 -3.08657 0.00012 0.00172 0.00484 0.00655 -3.08002 D28 -0.01518 0.00011 0.00048 0.00299 0.00346 -0.01172 D29 -3.13960 -0.00008 -0.00090 -0.00292 -0.00382 3.13976 D30 1.11772 0.00042 0.00462 0.02820 0.03281 1.15054 D31 -0.99848 0.00003 0.00555 0.02365 0.02920 -0.96928 D32 -3.06655 0.00059 0.00477 0.03023 0.03500 -3.03155 D33 -3.06063 0.00009 0.00412 0.02324 0.02736 -3.03327 D34 1.10635 -0.00030 0.00505 0.01869 0.02374 1.13009 D35 -0.96172 0.00026 0.00427 0.02527 0.02954 -0.93218 D36 -0.97707 0.00003 0.00317 0.02482 0.02799 -0.94909 D37 -3.09328 -0.00036 0.00410 0.02028 0.02437 -3.06890 D38 1.12184 0.00020 0.00332 0.02685 0.03017 1.15201 D39 -0.03425 -0.00020 0.00816 -0.00835 -0.00019 -0.03444 D40 -3.13904 -0.00011 0.01056 -0.00529 0.00528 -3.13376 D41 2.00625 0.00016 0.00747 -0.00328 0.00418 2.01044 D42 -1.09853 0.00026 0.00987 -0.00022 0.00965 -1.08889 D43 -2.17298 -0.00014 0.00849 -0.00863 -0.00014 -2.17311 D44 1.00542 -0.00005 0.01089 -0.00557 0.00533 1.01075 D45 0.10822 -0.00000 0.00256 -0.00736 -0.00480 0.10342 D46 -3.03502 0.00010 0.00254 -0.00225 0.00030 -3.03472 D47 -1.91438 -0.00050 0.00175 -0.01055 -0.00880 -1.92318 D48 1.22556 -0.00040 0.00174 -0.00544 -0.00370 1.22186 D49 2.24914 0.00024 0.00237 -0.00622 -0.00384 2.24530 D50 -0.89409 0.00034 0.00235 -0.00110 0.00125 -0.89284 D51 -3.12171 0.00006 0.00046 0.00270 0.00319 -3.11852 D52 -0.02645 -0.00010 -0.00137 0.00030 -0.00106 -0.02751 D53 -0.01497 -0.00008 -0.00189 -0.00024 -0.00211 -0.01708 D54 3.08029 -0.00024 -0.00372 -0.00265 -0.00636 3.07394 D55 0.07090 -0.00027 -0.00014 -0.00760 -0.00772 0.06318 D56 -3.12280 0.00005 0.00004 -0.00277 -0.00270 -3.12550 D57 -3.03469 -0.00021 0.00222 -0.00473 -0.00251 -3.03719 D58 0.05480 0.00010 0.00241 0.00009 0.00251 0.05731 D59 3.13891 0.00002 -0.00049 0.00379 0.00330 -3.14097 D60 -0.04937 0.00003 0.00007 0.00113 0.00121 -0.04816 D61 0.04173 0.00015 0.00127 0.00599 0.00726 0.04899 D62 3.13663 0.00016 0.00183 0.00334 0.00518 -3.14137 D63 -3.11380 0.00002 0.00161 -0.00405 -0.00244 -3.11624 D64 0.07721 0.00002 0.00216 -0.00414 -0.00197 0.07523 D65 0.07524 -0.00000 0.00104 -0.00140 -0.00037 0.07487 D66 -3.01694 -0.00001 0.00159 -0.00149 0.00009 -3.01684 D67 -0.03523 0.00001 -0.00051 0.00112 0.00061 -0.03463 D68 3.05480 0.00002 -0.00108 0.00123 0.00015 3.05495 D69 3.05945 0.00017 -0.00106 0.00417 0.00313 3.06259 D70 -0.02932 -0.00007 -0.00122 -0.00053 -0.00176 -0.03107 D71 0.06097 -0.00019 -0.00187 -0.00057 -0.00244 0.05854 D72 -3.13965 0.00017 -0.00089 0.00956 0.00868 -3.13098 D73 -3.07900 -0.00029 -0.00185 -0.00559 -0.00745 -3.08645 D74 0.00355 0.00008 -0.00087 0.00454 0.00367 0.00722 D75 0.02071 -0.00062 -0.00346 -0.01927 -0.02273 -0.00202 D76 -3.13895 -0.00042 -0.00202 -0.01305 -0.01507 3.12917 D77 -3.12334 -0.00005 0.00002 -0.00197 -0.00195 -3.12530 D78 0.00018 0.00015 0.00146 0.00426 0.00571 0.00589 D79 -3.01549 0.00009 0.00156 0.00079 0.00235 -3.01314 D80 0.12429 0.00008 0.00167 0.00012 0.00179 0.12607 D81 0.14528 -0.00012 0.00002 -0.00580 -0.00578 0.13950 D82 -2.99813 -0.00013 0.00013 -0.00647 -0.00634 -3.00448 D83 3.14098 0.00002 0.00038 -0.00002 0.00036 3.14134 D84 0.00809 0.00002 0.00059 -0.00006 0.00054 0.00862 D85 0.00119 0.00003 0.00027 0.00065 0.00092 0.00211 D86 -3.13170 0.00003 0.00048 0.00061 0.00110 -3.13060 D87 3.14096 -0.00001 -0.00029 -0.00004 -0.00033 3.14063 D88 0.00213 -0.00001 -0.00043 0.00018 -0.00026 0.00187 D89 -0.00240 -0.00002 -0.00018 -0.00069 -0.00088 -0.00328 D90 -3.14124 -0.00002 -0.00033 -0.00048 -0.00080 3.14114 D91 0.00036 -0.00001 -0.00014 -0.00017 -0.00031 0.00005 D92 -3.13870 -0.00001 -0.00005 -0.00011 -0.00016 -3.13886 D93 3.13345 -0.00002 -0.00035 -0.00013 -0.00048 3.13297 D94 -0.00561 -0.00001 -0.00026 -0.00007 -0.00033 -0.00594 D95 -0.00074 -0.00001 -0.00008 -0.00027 -0.00036 -0.00110 D96 -3.14145 -0.00001 -0.00009 -0.00010 -0.00019 3.14154 D97 3.13832 -0.00001 -0.00017 -0.00033 -0.00051 3.13782 D98 -0.00239 -0.00001 -0.00018 -0.00016 -0.00034 -0.00273 D99 -0.00045 0.00001 0.00017 0.00023 0.00040 -0.00005 D100 3.14076 0.00001 0.00013 0.00027 0.00039 3.14115 D101 3.14026 0.00001 0.00018 0.00005 0.00023 3.14049 D102 -0.00172 0.00001 0.00013 0.00009 0.00022 -0.00149 D103 0.00204 0.00000 -0.00004 0.00026 0.00023 0.00227 D104 3.14087 0.00000 0.00011 0.00004 0.00015 3.14101 D105 -3.13917 0.00001 0.00001 0.00022 0.00023 -3.13894 D106 -0.00035 0.00001 0.00015 0.00000 0.00015 -0.00019 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.172291 0.001800 NO RMS Displacement 0.029356 0.001200 NO Predicted change in Energy=-1.069937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093786 5.329903 7.718201 2 9 0 -0.389165 7.463374 1.414156 3 9 0 2.939728 10.172207 4.794682 4 8 0 2.665698 5.910486 5.015176 5 1 0 1.725741 5.719537 4.905386 6 7 0 5.291911 6.065163 1.654993 7 7 0 4.970638 8.124993 2.535789 8 7 0 4.770425 7.164727 3.480370 9 7 0 1.857799 7.716664 8.747996 10 7 0 -0.016197 9.162468 15.988510 11 6 0 5.279883 7.415698 1.465807 12 6 0 4.965893 5.946574 2.930431 13 6 0 4.394037 7.512302 4.837351 14 6 0 2.870866 7.311251 5.114061 15 6 0 1.987403 8.111112 4.088177 16 6 0 1.159228 7.424329 3.191067 17 6 0 0.412417 8.152650 2.279451 18 6 0 0.408780 9.545197 2.255265 19 6 0 1.253670 10.221602 3.122234 20 6 0 2.024080 9.503604 3.991924 21 6 0 2.523350 7.824164 6.462296 22 6 0 2.159285 7.109555 7.585566 23 6 0 1.689564 5.497435 9.349674 24 6 0 1.603661 6.849628 9.734987 25 6 0 1.255931 7.327965 11.086160 26 6 0 1.135798 6.442134 12.167781 27 6 0 0.808274 6.908292 13.432775 28 6 0 0.594275 8.278978 13.635943 29 6 0 0.713071 9.173715 12.561554 30 6 0 1.042142 8.698180 11.301461 31 6 0 0.256418 8.763805 14.938233 32 1 0 5.507572 7.884431 0.520682 33 1 0 4.862454 5.029299 3.487070 34 1 0 1.111764 6.345154 3.148803 35 1 0 -0.287140 10.055025 1.593994 36 1 0 2.552035 8.898744 6.596688 37 1 0 1.516028 4.622747 9.957650 38 1 0 1.304329 5.381138 12.036660 39 1 0 0.720191 6.218247 14.261892 40 1 0 0.547376 10.231790 12.718732 41 1 0 1.133709 9.386097 10.471724 42 1 0 4.673102 8.549238 4.998454 43 1 0 4.945190 6.876395 5.531195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.103360 0.000000 3 F 5.719308 5.463265 0.000000 4 O 2.823207 4.971016 4.276211 0.000000 5 H 2.863424 4.438749 4.616524 0.965419 0.000000 6 N 6.894280 5.855564 5.679632 4.267523 4.837570 7 N 6.553335 5.515731 3.663098 4.045263 4.683008 8 N 5.337620 5.565950 3.758165 2.891129 3.659146 9 N 2.610134 7.674518 4.777966 4.224799 4.332622 10 N 9.356207 14.677800 11.621482 11.755084 11.735577 11 C 7.320804 5.669484 4.914883 4.658073 5.228728 12 C 5.617118 5.768572 5.043487 3.104571 3.801391 13 C 4.284077 5.882149 3.031820 2.363174 3.215344 14 C 3.363204 4.933583 2.879551 1.419160 1.971905 15 C 4.574223 3.635660 2.377854 2.482371 2.540853 16 C 5.074935 2.357214 3.645901 2.808656 2.483173 17 C 6.354125 1.366152 4.097841 4.193896 3.813187 18 C 7.102930 2.382891 3.639709 5.091357 4.836653 19 C 6.764423 3.636517 2.375355 4.915564 4.865293 20 C 5.595513 4.078135 1.389194 3.790674 3.904175 21 C 2.825448 5.839232 2.909917 2.403452 2.736714 22 C 1.785789 6.686261 4.216392 2.881167 3.050160 23 C 1.689132 8.435548 6.645627 4.462210 4.449981 24 C 2.572395 8.578127 6.101739 4.928135 4.961557 25 C 4.004672 9.811847 7.106868 6.391676 6.403883 26 C 4.685463 10.909120 8.457553 7.333689 7.322059 27 C 6.066318 12.090872 9.476966 8.677650 8.658594 28 C 6.779768 12.288387 9.340951 9.177046 9.168074 29 C 6.335561 11.331578 8.141209 8.450398 8.460127 30 C 5.029016 10.066389 6.936264 7.065730 7.088681 31 C 8.203443 13.601785 10.586566 10.602505 10.586996 32 H 8.365633 5.978888 5.485875 5.672141 6.181799 33 H 5.065407 6.148268 5.644132 2.817328 3.510985 34 H 4.782729 2.551902 4.549364 2.467184 1.963148 35 H 8.093299 2.599885 4.546517 6.131961 5.814935 36 H 3.768874 6.129404 2.240366 3.382866 3.694675 37 H 2.418472 9.202729 7.712306 5.235271 5.174195 38 H 4.390326 10.956333 8.836013 7.171804 7.151725 39 H 6.745059 12.955514 10.497058 9.454177 9.423590 40 H 7.171136 11.676244 8.277528 9.083266 9.099305 41 H 4.995633 9.383792 6.009033 6.648366 6.691658 42 H 4.941053 6.297050 2.383304 3.315563 4.086907 43 H 3.912177 6.763868 3.927685 2.528900 3.477759 6 7 8 9 10 6 N 0.000000 7 N 2.263165 0.000000 8 N 2.193853 1.361774 0.000000 9 N 8.051787 6.960461 6.044494 0.000000 10 N 15.595481 14.384735 13.540912 7.617562 0.000000 11 C 1.363775 1.320451 2.093083 8.051802 15.556625 12 C 1.321776 2.213882 1.350755 6.829168 14.341431 13 C 3.609403 2.450520 1.450473 4.665556 12.104609 14 C 4.402198 3.423259 2.509729 3.794226 11.402447 15 C 4.585418 3.363004 3.001714 4.678280 12.113534 16 C 4.613667 3.930289 3.632057 5.608291 12.968319 17 C 5.343876 4.565507 4.627140 6.642386 13.752881 18 C 6.026270 4.786045 5.117760 6.899185 13.745149 19 C 5.977973 4.307614 4.673361 6.187802 12.972101 20 C 5.287990 3.564141 3.643410 5.083407 12.173626 21 C 5.819723 4.636505 3.791581 2.383052 9.949327 22 C 6.787916 5.868140 4.865566 1.345630 8.919453 23 C 8.515123 8.006156 6.835224 2.305493 7.772788 24 C 8.916550 8.049319 7.017685 1.338091 6.861467 25 C 10.335894 9.356449 8.380116 2.445473 5.386720 26 C 11.310795 10.503013 9.444774 3.720301 4.829626 27 C 12.630520 11.728169 10.715165 4.868483 3.506115 28 C 13.058021 11.932715 11.037094 5.079834 2.586078 29 C 12.230369 10.942699 10.147219 4.239884 3.503711 30 C 10.864974 9.622819 8.798922 2.854619 4.827429 31 C 14.459713 13.283545 12.418370 6.479194 1.155999 32 H 2.154740 2.099243 3.133865 9.002094 16.474195 33 H 2.148012 3.240364 2.137421 6.627762 14.041735 34 H 4.447864 4.293544 3.763966 5.812795 13.193470 35 H 6.859193 5.679457 6.123005 7.826139 14.424707 36 H 6.321112 4.789493 4.199941 2.550961 9.740210 37 H 9.234282 8.904161 7.681661 3.339520 7.702471 38 H 11.142159 10.546901 9.402399 4.071403 5.626665 39 H 13.411114 12.617586 11.556013 5.826015 3.491692 40 H 12.738827 11.300273 10.610766 4.879529 3.486046 41 H 10.298252 8.904576 8.187748 2.506501 5.639789 42 H 4.210972 2.516591 2.056920 4.762161 11.964402 43 H 3.975331 3.245321 2.078356 4.537163 11.798175 11 12 13 14 15 11 C 0.000000 12 C 2.098103 0.000000 13 C 3.487314 2.532759 0.000000 14 C 4.373102 3.319597 1.561102 0.000000 15 C 4.266245 3.859664 2.590699 1.572489 0.000000 16 C 4.467258 4.091747 3.630699 2.576897 1.400839 17 C 4.989723 5.101439 4.775582 3.845378 2.398706 18 C 5.374538 5.845786 5.165472 4.384643 2.812155 19 C 5.179501 5.665090 4.488188 3.879798 2.434251 20 C 4.619618 4.736401 3.208850 2.604351 1.396296 21 C 5.721034 4.686730 2.497434 1.483775 2.450719 22 C 6.876286 5.558764 3.564969 2.579800 3.642031 23 C 8.872738 7.220993 5.633376 4.756661 5.882463 24 C 9.067214 7.643435 5.675576 4.813716 5.798712 25 C 10.428378 9.065758 6.994948 6.186619 7.079558 26 C 11.517530 10.012185 8.092996 7.315791 8.294017 27 C 12.785190 11.336223 9.332944 8.580074 9.495191 28 C 13.069521 11.796574 9.614635 8.873660 9.650328 29 C 12.126911 11.011788 8.716255 7.974334 8.634302 30 C 10.786255 9.645792 7.377413 6.599373 7.298605 31 C 14.441566 13.202396 10.986991 10.269353 11.006636 32 H 1.079265 3.139362 4.473485 5.327277 5.016971 33 H 3.155099 1.077933 2.864957 3.438143 4.257325 34 H 4.620796 3.880832 3.871272 2.808919 2.183524 35 H 6.162322 6.801454 6.236843 5.467373 3.895291 36 H 5.997209 5.289940 2.900079 2.195444 2.689202 37 H 9.699411 7.939515 6.545985 5.702981 6.844092 38 H 11.475513 9.831082 8.119003 7.355390 8.431947 39 H 13.636879 12.103793 10.197730 9.460596 10.425606 40 H 12.528181 11.562751 9.181970 8.471079 9.003191 41 H 10.108401 9.131651 6.773995 6.002271 6.565368 42 H 3.759347 3.337111 1.085849 2.189528 2.869414 43 H 4.114638 2.762060 1.090673 2.160075 3.515016 16 17 18 19 20 16 C 0.000000 17 C 1.385359 0.000000 18 C 2.436591 1.392762 0.000000 19 C 2.799713 2.387164 1.386722 0.000000 20 C 2.390131 2.712029 2.372111 1.365802 0.000000 21 C 3.566741 4.696822 5.013230 4.303000 3.028618 22 C 4.517834 5.682821 6.116268 5.516005 4.320186 23 C 6.474768 7.659590 8.267734 7.828714 6.698266 24 C 6.584124 7.661719 8.039905 7.431097 6.340592 25 C 7.896273 8.885366 9.144314 8.473326 7.460002 26 C 9.030318 10.061223 10.412278 9.804091 8.775322 27 C 10.260704 11.229505 11.491284 10.838988 9.866281 28 C 10.495000 11.358650 11.452404 10.711987 9.826044 29 C 9.542821 10.337050 10.317470 9.512680 8.675605 30 C 8.210658 9.060398 9.107812 8.322579 7.419045 31 C 11.857705 12.674486 12.707929 11.947281 11.112767 32 H 5.123549 5.396834 5.636010 5.506916 5.177447 33 H 4.420144 5.569245 6.461106 6.333753 5.322654 34 H 1.081046 2.124124 3.396009 3.879136 3.393963 35 H 3.400468 2.139687 1.086972 2.176548 3.375778 36 H 3.963845 4.875773 4.884608 3.937961 2.725690 37 H 7.332313 8.522494 9.207782 8.839622 7.724685 38 H 9.079659 10.182333 10.668509 10.143946 9.068105 39 H 11.144979 12.141480 12.462932 11.849196 10.861213 40 H 9.951512 10.645169 10.486885 9.622460 8.880770 41 H 7.540368 8.315948 8.249911 7.397801 6.541741 42 H 4.108452 5.069881 5.167346 4.243762 2.990189 43 H 4.484411 5.722648 6.199455 5.533608 4.219533 21 22 23 24 25 21 C 0.000000 22 C 1.380197 0.000000 23 C 3.800765 2.435497 0.000000 24 C 3.536389 2.235238 1.408642 0.000000 25 C 4.820028 3.621865 2.560129 1.474920 0.000000 26 C 6.032235 4.742327 3.023382 2.510664 1.403222 27 C 7.236566 6.004631 4.408958 3.782820 2.425516 28 C 7.442405 6.357977 5.225777 4.275437 2.800645 29 C 6.503794 5.577880 4.978428 3.766166 2.424516 30 C 5.135698 4.192805 3.804392 2.487225 1.403407 31 C 8.824024 7.772976 6.629863 5.705515 4.230737 32 H 6.649210 7.856465 9.910904 10.060554 11.402430 33 H 4.704748 5.332191 6.682552 7.278035 8.719921 34 H 3.893493 4.622389 6.285164 6.623766 7.999271 35 H 6.047806 7.110536 9.210296 8.951283 9.995956 36 H 1.083332 2.081665 4.460010 3.866162 4.929765 37 H 4.845747 3.496395 1.079272 2.239701 2.942684 38 H 6.207086 4.850836 2.716952 2.746591 2.167009 39 H 8.164805 6.887580 5.058572 4.655324 3.406431 40 H 6.988857 6.220610 5.921931 4.632223 3.405810 41 H 4.521752 3.816328 4.085299 2.682780 2.151367 42 H 2.700000 3.883956 6.094925 5.894479 7.087223 43 H 2.762341 3.469304 5.203980 5.370139 6.683725 26 27 28 29 30 26 C 0.000000 27 C 1.387367 0.000000 28 C 2.413037 1.402089 0.000000 29 C 2.792005 2.429039 1.403203 0.000000 30 C 2.418476 2.793008 2.413736 1.386454 0.000000 31 C 3.720063 2.452320 1.430092 2.454620 3.721260 32 H 12.523879 13.775282 14.010932 13.024288 11.697326 33 H 9.551900 10.903396 11.479433 10.804620 9.440348 34 H 9.019532 10.303850 10.676497 9.836646 8.485719 35 H 11.264222 12.298724 12.204089 11.048281 9.891559 36 H 6.251219 7.330395 7.332670 6.247961 4.945188 37 H 2.887806 4.219139 5.267589 5.304372 4.317355 38 H 1.082269 2.127771 3.385168 3.874111 3.407643 39 H 2.146662 1.082292 2.157378 3.409691 3.875290 40 H 3.874439 3.409334 2.157996 1.082443 2.146022 41 H 3.397578 3.874694 3.395436 2.142296 1.081701 42 H 8.267506 9.421644 9.555945 8.559924 7.275572 43 H 7.664484 8.919084 9.305087 8.521411 7.200601 31 32 33 34 35 31 C 0.000000 32 H 15.369245 0.000000 33 H 12.895396 4.167423 0.000000 34 H 12.065329 5.347852 3.989182 0.000000 35 H 13.417579 6.280300 7.440428 4.258815 0.000000 36 H 8.652712 6.832414 5.475433 4.525828 5.867270 37 H 6.598575 10.753017 7.296044 7.034950 10.134683 38 H 4.578174 12.512053 9.267121 8.942059 11.551072 39 H 2.674395 14.646366 11.604686 11.120710 13.274458 40 H 2.676905 13.375577 11.441564 10.344468 11.157395 41 H 4.594191 10.973099 9.037180 7.929250 9.015563 42 H 10.878986 4.603124 3.835376 4.578463 6.201753 43 H 10.678916 5.141756 2.756276 4.544576 7.278909 36 37 38 39 40 36 H 0.000000 37 H 5.536563 0.000000 38 H 6.597243 2.223119 0.000000 39 H 8.324426 4.658914 2.448189 0.000000 40 H 6.578380 6.326391 4.956513 4.303456 0.000000 41 H 4.155125 4.806240 4.303235 4.956980 2.471442 42 H 2.678700 7.069517 8.421510 10.337810 8.913770 43 H 3.309436 6.035858 7.603468 9.721566 9.069737 41 42 43 41 H 0.000000 42 H 6.571478 0.000000 43 H 6.725683 1.776584 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): 0.3078735 0.0579185 0.0547674 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 2788.1458542223 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.25D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= -0.008770 0.000207 0.003022 Rot= 1.000000 0.000070 0.000106 0.000356 Ang= 0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38191872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3416 2743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1971 1850. Error on total polarization charges = 0.01968 SCF Done: E(RB3LYP) = -1755.12388656 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001001285 -0.000570174 -0.000282543 2 9 0.000407632 0.000287514 0.000315687 3 9 0.000027967 0.000054332 0.000195981 4 8 -0.000072028 -0.000346728 0.000121844 5 1 -0.000028002 0.000057301 -0.000288237 6 7 -0.000024484 0.000686398 0.000673742 7 7 0.000416170 -0.000703822 -0.000299552 8 7 -0.000276209 -0.000271326 0.001093671 9 7 0.000330346 0.000103690 0.000137204 10 7 0.000013967 -0.000300254 -0.000026722 11 6 -0.000087708 0.000527428 -0.001240939 12 6 0.000009361 -0.000403025 0.000016618 13 6 -0.000160997 0.000032317 -0.000610677 14 6 0.000518840 0.000651546 -0.000256469 15 6 -0.000166180 -0.000499014 0.000025833 16 6 -0.000008483 0.000009553 0.000306363 17 6 -0.000381736 -0.000497534 -0.000094962 18 6 0.000159712 0.000795681 0.000071691 19 6 -0.000050650 -0.001139676 0.000065818 20 6 -0.000081156 0.000693881 -0.000478724 21 6 -0.000456573 0.000112590 0.000529424 22 6 -0.000841114 0.000364476 0.000131874 23 6 -0.000881872 0.000294856 0.000208166 24 6 0.000493919 -0.000180571 -0.000421528 25 6 0.000143107 -0.000222325 -0.000008740 26 6 -0.000095831 0.000140576 0.000133059 27 6 0.000088152 -0.000114479 -0.000363691 28 6 -0.000050915 -0.000113021 0.000268115 29 6 0.000037721 -0.000124000 -0.000173530 30 6 -0.000123383 0.000310615 0.000254365 31 6 0.000015319 0.000551957 -0.000151189 32 1 0.000052826 0.000063481 -0.000090296 33 1 -0.000025190 -0.000070975 0.000121092 34 1 0.000079925 -0.000125592 -0.000064413 35 1 0.000045545 0.000075413 0.000034877 36 1 0.000055556 -0.000046781 0.000029839 37 1 -0.000024514 0.000018712 0.000023413 38 1 0.000023686 -0.000098139 -0.000010303 39 1 0.000004137 -0.000054520 0.000013225 40 1 -0.000001524 0.000061163 0.000001348 41 1 0.000021416 -0.000023687 0.000015791 42 1 0.000017998 0.000027137 0.000042130 43 1 -0.000126039 -0.000014974 0.000031346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240939 RMS 0.000348193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927213 RMS 0.000201848 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= -6.80D-05 DEPred=-1.07D-04 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.1352D-01 3.2583D-01 Trust test= 6.36D-01 RLast= 1.09D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00259 0.00779 0.00987 0.01055 0.01088 Eigenvalues --- 0.01326 0.01411 0.01511 0.01607 0.01623 Eigenvalues --- 0.01690 0.01754 0.01770 0.01777 0.01973 Eigenvalues --- 0.02050 0.02055 0.02115 0.02121 0.02132 Eigenvalues --- 0.02140 0.02156 0.02157 0.02167 0.02189 Eigenvalues --- 0.02192 0.02198 0.02218 0.02261 0.02278 Eigenvalues --- 0.02304 0.02386 0.02447 0.02478 0.02497 Eigenvalues --- 0.02880 0.03226 0.04718 0.05438 0.06763 Eigenvalues --- 0.06838 0.07517 0.09476 0.12046 0.12870 Eigenvalues --- 0.15953 0.15991 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16019 0.16033 Eigenvalues --- 0.16184 0.17132 0.20176 0.21989 0.22010 Eigenvalues --- 0.22082 0.22950 0.23458 0.23571 0.23702 Eigenvalues --- 0.23759 0.23893 0.24752 0.24877 0.24975 Eigenvalues --- 0.24986 0.24992 0.24999 0.25000 0.25133 Eigenvalues --- 0.25355 0.26456 0.26958 0.28586 0.31396 Eigenvalues --- 0.33646 0.34588 0.34701 0.35088 0.35165 Eigenvalues --- 0.35263 0.35479 0.35532 0.35548 0.35689 Eigenvalues --- 0.35718 0.35994 0.36018 0.36089 0.36137 Eigenvalues --- 0.38643 0.40974 0.41070 0.41440 0.42182 Eigenvalues --- 0.42425 0.43099 0.43927 0.45048 0.45212 Eigenvalues --- 0.45293 0.46047 0.46421 0.46625 0.47489 Eigenvalues --- 0.47991 0.48573 0.49867 0.50831 0.52186 Eigenvalues --- 0.52776 0.53395 0.54178 0.54285 0.54903 Eigenvalues --- 0.59287 0.62730 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.21027588D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61398 0.38602 Iteration 1 RMS(Cart)= 0.01306832 RMS(Int)= 0.00005823 Iteration 2 RMS(Cart)= 0.00010257 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37465 0.00038 0.00001 0.00106 0.00107 3.37573 R2 3.19200 0.00028 0.00014 0.00058 0.00073 3.19272 R3 2.58165 -0.00058 -0.00021 -0.00055 -0.00076 2.58090 R4 2.62520 0.00016 -0.00157 0.00244 0.00087 2.62606 R5 1.82438 0.00005 -0.00007 0.00018 0.00011 1.82449 R6 2.68182 0.00031 0.00043 -0.00010 0.00033 2.68215 R7 2.57716 -0.00003 0.00022 -0.00040 -0.00018 2.57698 R8 2.49779 0.00024 0.00002 0.00018 0.00020 2.49799 R9 2.57338 0.00060 -0.00006 0.00090 0.00084 2.57422 R10 2.49529 -0.00004 -0.00007 0.00006 -0.00001 2.49528 R11 2.55256 -0.00003 -0.00008 0.00013 0.00005 2.55261 R12 2.74100 -0.00020 0.00014 -0.00062 -0.00048 2.74051 R13 2.54287 -0.00028 -0.00056 0.00050 -0.00007 2.54280 R14 2.52863 -0.00032 0.00066 -0.00133 -0.00068 2.52795 R15 2.18452 -0.00013 0.00010 -0.00023 -0.00013 2.18439 R16 2.03952 0.00012 -0.00021 0.00057 0.00036 2.03988 R17 2.03700 0.00013 -0.00014 0.00047 0.00033 2.03732 R18 2.95005 -0.00016 0.00021 -0.00079 -0.00058 2.94947 R19 2.05196 0.00004 -0.00010 0.00026 0.00016 2.05212 R20 2.06107 -0.00003 -0.00020 0.00028 0.00009 2.06116 R21 2.97157 -0.00045 0.00205 -0.00443 -0.00238 2.96920 R22 2.80393 0.00038 -0.00033 0.00117 0.00085 2.80477 R23 2.64720 -0.00020 -0.00046 0.00046 0.00001 2.64721 R24 2.63862 0.00014 0.00117 -0.00178 -0.00060 2.63802 R25 2.61795 0.00006 -0.00012 0.00035 0.00023 2.61818 R26 2.04288 0.00012 -0.00013 0.00044 0.00032 2.04320 R27 2.63194 0.00034 0.00080 -0.00071 0.00008 2.63202 R28 2.62052 -0.00060 -0.00061 -0.00005 -0.00066 2.61986 R29 2.05408 -0.00002 -0.00021 0.00031 0.00010 2.05418 R30 2.58099 -0.00066 -0.00023 -0.00058 -0.00081 2.58019 R31 2.60819 -0.00027 0.00027 -0.00073 -0.00046 2.60774 R32 2.04720 -0.00004 -0.00021 0.00028 0.00006 2.04726 R33 2.66195 -0.00020 -0.00062 0.00052 -0.00010 2.66185 R34 2.03953 0.00000 -0.00017 0.00028 0.00011 2.03964 R35 2.78720 -0.00005 0.00012 -0.00029 -0.00017 2.78703 R36 2.65171 -0.00010 0.00014 -0.00039 -0.00024 2.65146 R37 2.65205 0.00023 0.00021 -0.00001 0.00020 2.65225 R38 2.62174 -0.00023 -0.00017 -0.00005 -0.00022 2.62153 R39 2.04519 0.00010 -0.00028 0.00067 0.00039 2.04558 R40 2.64956 0.00017 0.00019 -0.00006 0.00013 2.64969 R41 2.04524 0.00004 -0.00023 0.00048 0.00025 2.04548 R42 2.65167 -0.00002 0.00010 -0.00019 -0.00009 2.65158 R43 2.70248 -0.00008 -0.00027 0.00031 0.00004 2.70252 R44 2.62002 -0.00022 -0.00021 0.00006 -0.00015 2.61987 R45 2.04552 0.00006 -0.00020 0.00046 0.00026 2.04578 R46 2.04412 -0.00002 -0.00022 0.00032 0.00010 2.04422 A1 1.55247 -0.00039 -0.00028 -0.00041 -0.00067 1.55180 A2 1.92187 -0.00009 -0.00033 0.00011 -0.00022 1.92165 A3 1.79316 0.00083 -0.00037 0.00288 0.00251 1.79566 A4 1.79027 0.00076 -0.00047 0.00298 0.00251 1.79278 A5 1.90949 -0.00040 0.00035 -0.00158 -0.00123 1.90825 A6 2.11543 0.00028 0.00007 0.00052 0.00058 2.11601 A7 2.25822 0.00012 -0.00041 0.00106 0.00065 2.25887 A8 1.96861 -0.00026 -0.00041 -0.00007 -0.00047 1.96814 A9 2.00601 -0.00093 0.00048 -0.00352 -0.00305 2.00296 A10 2.15281 0.00048 -0.00024 0.00179 0.00155 2.15436 A11 2.12435 0.00045 -0.00025 0.00173 0.00148 2.12583 A12 1.92585 -0.00026 0.00001 -0.00075 -0.00074 1.92511 A13 2.21218 0.00020 0.00029 0.00018 0.00048 2.21266 A14 2.14515 0.00006 -0.00031 0.00057 0.00027 2.14541 A15 1.96943 0.00012 -0.00003 0.00051 0.00049 1.96991 A16 1.87648 0.00008 0.00107 -0.00043 0.00064 1.87712 A17 1.90108 -0.00007 -0.00116 0.00103 -0.00013 1.90095 A18 1.92564 0.00000 0.00106 -0.00114 -0.00008 1.92556 A19 1.88095 -0.00016 -0.00060 -0.00047 -0.00108 1.87987 A20 1.90977 0.00003 -0.00041 0.00057 0.00016 1.90993 A21 1.82950 -0.00015 -0.00133 0.00160 0.00027 1.82977 A22 1.95561 -0.00008 -0.00083 0.00015 -0.00068 1.95493 A23 1.95051 0.00002 -0.00022 0.00005 -0.00017 1.95033 A24 1.94661 0.00016 0.00080 -0.00065 0.00016 1.94676 A25 1.92310 0.00023 0.00036 0.00111 0.00147 1.92457 A26 1.86020 -0.00016 0.00120 -0.00217 -0.00097 1.85923 A27 2.09506 0.00002 -0.00202 0.00344 0.00142 2.09648 A28 2.13825 -0.00012 0.00194 -0.00372 -0.00178 2.13648 A29 2.04914 0.00010 0.00015 0.00019 0.00034 2.04948 A30 2.07415 -0.00016 0.00064 -0.00125 -0.00061 2.07354 A31 2.14172 0.00007 -0.00096 0.00157 0.00061 2.14233 A32 2.06624 0.00009 0.00039 -0.00052 -0.00013 2.06611 A33 2.05764 -0.00001 -0.00008 0.00012 0.00004 2.05768 A34 2.08510 0.00001 0.00058 -0.00095 -0.00037 2.08473 A35 2.13943 0.00001 -0.00047 0.00087 0.00041 2.13984 A36 2.06604 -0.00024 -0.00047 -0.00018 -0.00064 2.06540 A37 2.07282 0.00021 0.00010 0.00068 0.00079 2.07361 A38 2.14318 0.00002 0.00037 -0.00053 -0.00016 2.14302 A39 2.07756 0.00047 0.00143 -0.00066 0.00077 2.07833 A40 2.04593 0.00004 0.00207 -0.00301 -0.00094 2.04499 A41 2.07915 0.00014 -0.00089 0.00223 0.00134 2.08049 A42 2.15717 -0.00018 -0.00126 0.00102 -0.00024 2.15692 A43 2.24248 -0.00030 0.00026 -0.00134 -0.00107 2.24141 A44 2.03690 0.00017 0.00047 -0.00019 0.00028 2.03718 A45 2.00380 0.00013 -0.00074 0.00153 0.00079 2.00459 A46 1.95761 0.00033 0.00047 0.00009 0.00057 1.95818 A47 2.19703 -0.00026 -0.00004 -0.00079 -0.00084 2.19620 A48 2.12769 -0.00008 -0.00060 0.00067 0.00007 2.12776 A49 1.95411 0.00004 0.00013 -0.00010 0.00006 1.95417 A50 2.09692 0.00002 -0.00042 0.00079 0.00038 2.09730 A51 2.23201 -0.00005 0.00034 -0.00068 -0.00033 2.23167 A52 1.99178 0.00028 0.00009 0.00054 0.00064 1.99242 A53 2.10640 -0.00013 -0.00008 -0.00029 -0.00037 2.10603 A54 2.18497 -0.00015 -0.00004 -0.00025 -0.00030 2.18467 A55 2.11951 -0.00007 -0.00057 0.00078 0.00022 2.11973 A56 2.08645 0.00007 0.00032 -0.00034 -0.00002 2.08643 A57 2.07723 0.00000 0.00024 -0.00044 -0.00020 2.07703 A58 2.10705 -0.00003 -0.00013 0.00015 0.00002 2.10707 A59 2.10849 0.00001 0.00010 -0.00015 -0.00005 2.10844 A60 2.06761 0.00001 0.00003 0.00000 0.00003 2.06764 A61 2.09051 0.00007 -0.00024 0.00060 0.00036 2.09087 A62 2.09843 -0.00007 -0.00014 0.00001 -0.00013 2.09830 A63 2.09424 -0.00000 0.00039 -0.00062 -0.00023 2.09401 A64 2.09380 -0.00004 0.00048 -0.00096 -0.00048 2.09332 A65 2.09375 0.00013 -0.00018 0.00064 0.00046 2.09421 A66 2.09564 -0.00009 -0.00031 0.00032 0.00001 2.09565 A67 2.09126 -0.00001 -0.00034 0.00057 0.00023 2.09149 A68 2.09341 0.00002 0.00041 -0.00066 -0.00024 2.09316 A69 2.09852 -0.00000 -0.00007 0.00008 0.00001 2.09853 A70 2.10652 0.00001 -0.00001 0.00008 0.00007 2.10659 A71 2.08328 -0.00002 0.00034 -0.00067 -0.00033 2.08295 A72 2.09338 0.00001 -0.00032 0.00059 0.00026 2.09365 A73 3.14778 -0.00059 -0.00356 -0.01531 -0.01887 3.12891 A74 3.14246 -0.00005 -0.00059 -0.00095 -0.00154 3.14092 D1 -0.01740 0.00047 0.00944 0.00220 0.01164 -0.00576 D2 3.08027 0.00020 0.00548 0.00138 0.00686 3.08713 D3 0.01064 -0.00047 -0.00990 -0.00141 -0.01131 -0.00068 D4 3.13552 -0.00012 -0.00258 -0.00082 -0.00340 3.13212 D5 -2.84193 0.00021 -0.00189 0.01109 0.00920 -2.83273 D6 -0.72804 0.00026 -0.00222 0.01140 0.00918 -0.71885 D7 1.35846 0.00002 -0.00141 0.00876 0.00736 1.36581 D8 0.00072 0.00014 0.00182 0.00043 0.00225 0.00297 D9 3.13799 -0.00004 -0.00024 -0.00073 -0.00097 3.13703 D10 -0.00199 -0.00006 -0.00079 0.00004 -0.00075 -0.00274 D11 3.14118 -0.00005 0.00035 -0.00181 -0.00146 3.13972 D12 -0.00200 0.00011 0.00140 0.00069 0.00209 0.00009 D13 -3.13417 0.00009 0.00092 0.00099 0.00191 -3.13226 D14 0.00079 -0.00015 -0.00202 -0.00070 -0.00272 -0.00193 D15 -3.13655 0.00002 -0.00000 0.00044 0.00044 -3.13612 D16 0.00264 -0.00003 -0.00038 -0.00048 -0.00086 0.00177 D17 -3.14047 -0.00004 -0.00147 0.00129 -0.00018 -3.14065 D18 3.13380 -0.00001 0.00016 -0.00082 -0.00066 3.13314 D19 -0.00930 -0.00002 -0.00093 0.00095 0.00002 -0.00928 D20 1.77016 0.00011 0.00361 -0.00419 -0.00058 1.76958 D21 -0.35717 -0.00002 0.00155 -0.00278 -0.00123 -0.35840 D22 -2.42498 -0.00006 0.00206 -0.00377 -0.00171 -2.42669 D23 -1.35993 0.00009 0.00301 -0.00381 -0.00080 -1.36072 D24 2.79593 -0.00004 0.00095 -0.00240 -0.00145 2.79448 D25 0.72812 -0.00008 0.00146 -0.00339 -0.00193 0.72619 D26 0.01965 -0.00034 -0.00629 -0.00241 -0.00870 0.01095 D27 -3.08002 -0.00008 -0.00253 -0.00158 -0.00411 -3.08413 D28 -0.01172 -0.00001 -0.00134 0.00135 0.00002 -0.01171 D29 3.13976 0.00008 0.00148 0.00101 0.00249 -3.14094 D30 1.15054 -0.00024 -0.01267 -0.00177 -0.01443 1.13610 D31 -0.96928 -0.00013 -0.01127 -0.00260 -0.01387 -0.98315 D32 -3.03155 -0.00018 -0.01351 -0.00020 -0.01371 -3.04526 D33 -3.03327 -0.00005 -0.01056 -0.00279 -0.01335 -3.04662 D34 1.13009 0.00005 -0.00917 -0.00361 -0.01278 1.11731 D35 -0.93218 0.00001 -0.01140 -0.00122 -0.01262 -0.94480 D36 -0.94909 -0.00011 -0.01080 -0.00304 -0.01385 -0.96293 D37 -3.06890 -0.00001 -0.00941 -0.00387 -0.01328 -3.08218 D38 1.15201 -0.00005 -0.01165 -0.00148 -0.01312 1.13889 D39 -0.03444 0.00003 0.00007 0.00457 0.00464 -0.02980 D40 -3.13376 -0.00000 -0.00204 0.00705 0.00502 -3.12874 D41 2.01044 -0.00011 -0.00161 0.00626 0.00464 2.01508 D42 -1.08889 -0.00014 -0.00372 0.00874 0.00502 -1.08387 D43 -2.17311 0.00015 0.00005 0.00587 0.00592 -2.16719 D44 1.01075 0.00012 -0.00206 0.00835 0.00630 1.01705 D45 0.10342 0.00011 0.00185 0.00045 0.00230 0.10572 D46 -3.03472 0.00007 -0.00011 0.00208 0.00197 -3.03275 D47 -1.92318 0.00013 0.00340 -0.00225 0.00115 -1.92204 D48 1.22186 0.00009 0.00143 -0.00061 0.00082 1.22268 D49 2.24530 -0.00009 0.00148 -0.00078 0.00071 2.24601 D50 -0.89284 -0.00013 -0.00048 0.00086 0.00038 -0.89246 D51 -3.11852 -0.00002 -0.00123 0.00127 0.00003 -3.11849 D52 -0.02751 -0.00008 0.00041 -0.00336 -0.00295 -0.03046 D53 -0.01708 0.00001 0.00081 -0.00119 -0.00038 -0.01746 D54 3.07394 -0.00005 0.00245 -0.00582 -0.00336 3.07057 D55 0.06318 -0.00008 0.00298 -0.00677 -0.00379 0.05939 D56 -3.12550 0.00003 0.00104 -0.00071 0.00033 -3.12517 D57 -3.03719 -0.00011 0.00097 -0.00442 -0.00345 -3.04065 D58 0.05731 0.00000 -0.00097 0.00164 0.00067 0.05798 D59 -3.14097 -0.00007 -0.00127 -0.00004 -0.00132 3.14090 D60 -0.04816 0.00001 -0.00047 0.00098 0.00051 -0.04765 D61 0.04899 -0.00002 -0.00280 0.00432 0.00151 0.05050 D62 -3.14137 0.00007 -0.00200 0.00534 0.00334 -3.13804 D63 -3.11624 0.00005 0.00094 0.00002 0.00096 -3.11528 D64 0.07523 0.00006 0.00076 0.00051 0.00127 0.07650 D65 0.07487 -0.00003 0.00014 -0.00105 -0.00090 0.07396 D66 -3.01684 -0.00003 -0.00004 -0.00056 -0.00060 -3.01744 D67 -0.03463 0.00004 -0.00023 0.00138 0.00115 -0.03348 D68 3.05495 0.00004 -0.00006 0.00091 0.00085 3.05580 D69 3.06259 0.00009 -0.00121 0.00430 0.00308 3.06567 D70 -0.03107 -0.00002 0.00068 -0.00174 -0.00106 -0.03213 D71 0.05854 0.00018 0.00094 0.00302 0.00396 0.06250 D72 -3.13098 -0.00010 -0.00335 0.00211 -0.00124 -3.13222 D73 -3.08645 0.00022 0.00287 0.00141 0.00428 -3.08216 D74 0.00722 -0.00006 -0.00141 0.00050 -0.00092 0.00630 D75 -0.00202 0.00038 0.00878 0.00038 0.00916 0.00714 D76 3.12917 0.00029 0.00582 0.00074 0.00655 3.13572 D77 -3.12530 0.00001 0.00075 -0.00028 0.00048 -3.12482 D78 0.00589 -0.00009 -0.00220 0.00007 -0.00213 0.00376 D79 -3.01314 -0.00009 -0.00091 -0.00256 -0.00347 -3.01661 D80 0.12607 -0.00006 -0.00069 -0.00202 -0.00271 0.12336 D81 0.13950 0.00002 0.00223 -0.00295 -0.00072 0.13878 D82 -3.00448 0.00004 0.00245 -0.00241 0.00004 -3.00444 D83 3.14134 0.00002 -0.00014 0.00091 0.00077 -3.14107 D84 0.00862 0.00002 -0.00021 0.00107 0.00086 0.00949 D85 0.00211 -0.00001 -0.00036 0.00038 0.00002 0.00214 D86 -3.13060 -0.00001 -0.00042 0.00054 0.00011 -3.13049 D87 3.14063 -0.00002 0.00013 -0.00086 -0.00073 3.13990 D88 0.00187 -0.00003 0.00010 -0.00106 -0.00096 0.00091 D89 -0.00328 0.00001 0.00034 -0.00033 0.00000 -0.00328 D90 3.14114 -0.00000 0.00031 -0.00053 -0.00022 3.14092 D91 0.00005 0.00000 0.00012 -0.00014 -0.00002 0.00003 D92 -3.13886 0.00000 0.00006 -0.00008 -0.00002 -3.13888 D93 3.13297 0.00000 0.00019 -0.00029 -0.00011 3.13286 D94 -0.00594 -0.00000 0.00013 -0.00024 -0.00011 -0.00605 D95 -0.00110 0.00000 0.00014 -0.00015 -0.00001 -0.00111 D96 3.14154 -0.00000 0.00007 -0.00023 -0.00015 3.14139 D97 3.13782 0.00000 0.00020 -0.00020 -0.00001 3.13781 D98 -0.00273 -0.00000 0.00013 -0.00028 -0.00015 -0.00288 D99 -0.00005 -0.00000 -0.00015 0.00019 0.00003 -0.00002 D100 3.14115 0.00000 -0.00015 0.00025 0.00010 3.14125 D101 3.14049 0.00000 -0.00009 0.00027 0.00018 3.14067 D102 -0.00149 0.00001 -0.00009 0.00033 0.00025 -0.00125 D103 0.00227 -0.00000 -0.00009 0.00006 -0.00003 0.00224 D104 3.14101 0.00001 -0.00006 0.00025 0.00020 3.14121 D105 -3.13894 -0.00000 -0.00009 -0.00001 -0.00010 -3.13904 D106 -0.00019 0.00000 -0.00006 0.00019 0.00013 -0.00006 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.074146 0.001800 NO RMS Displacement 0.013078 0.001200 NO Predicted change in Energy=-3.616635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.113623 5.335722 7.716727 2 9 0 -0.402915 7.468792 1.426489 3 9 0 2.942567 10.176771 4.791078 4 8 0 2.670274 5.919164 5.013986 5 1 0 1.731265 5.726867 4.898081 6 7 0 5.299701 6.040778 1.669819 7 7 0 4.967638 8.108530 2.521708 8 7 0 4.772673 7.160785 3.480565 9 7 0 1.863747 7.721538 8.747866 10 7 0 -0.028542 9.134375 15.993034 11 6 0 5.278694 7.388022 1.459780 12 6 0 4.975407 5.936499 2.947053 13 6 0 4.394464 7.525210 4.832336 14 6 0 2.872715 7.320533 5.112450 15 6 0 1.985503 8.116978 4.089076 16 6 0 1.152218 7.429531 3.197217 17 6 0 0.402470 8.157821 2.287807 18 6 0 0.401327 9.550362 2.260602 19 6 0 1.250990 10.226121 3.122838 20 6 0 2.024342 9.508885 3.989874 21 6 0 2.524668 7.832985 6.461217 22 6 0 2.165178 7.116427 7.584422 23 6 0 1.695385 5.501029 9.345289 24 6 0 1.609663 6.852580 9.732693 25 6 0 1.258912 7.328451 11.083858 26 6 0 1.134473 6.440759 12.163299 27 6 0 0.803248 6.904748 13.428002 28 6 0 0.589700 8.275213 13.633595 29 6 0 0.712859 9.171744 12.561257 30 6 0 1.045580 8.698501 11.301349 31 6 0 0.247815 8.757970 14.935623 32 1 0 5.503380 7.845195 0.508079 33 1 0 4.877603 5.025911 3.515889 34 1 0 1.104584 6.350191 3.155054 35 1 0 -0.296195 10.060837 1.601434 36 1 0 2.549295 8.907739 6.595301 37 1 0 1.521239 4.625583 9.952107 38 1 0 1.302624 5.379683 12.030659 39 1 0 0.711851 6.213004 14.255512 40 1 0 0.547640 10.229785 12.720092 41 1 0 1.140710 9.387858 10.473138 42 1 0 4.668596 8.565564 4.979884 43 1 0 4.948031 6.900958 5.534862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.102820 0.000000 3 F 5.716846 5.463137 0.000000 4 O 2.820474 4.971516 4.272125 0.000000 5 H 2.871229 4.431815 4.613063 0.965479 0.000000 6 N 6.871193 5.883729 5.692520 4.255835 4.822236 7 N 6.543859 5.518298 3.678121 4.035178 4.668360 8 N 5.324140 5.576810 3.763363 2.883242 3.649060 9 N 2.611093 7.668390 4.779979 4.223849 4.337869 10 N 9.354993 14.666239 11.636060 11.754177 11.739080 11 C 7.306093 5.682281 4.932764 4.646910 5.212063 12 C 5.594687 5.795376 5.051017 3.096151 3.791426 13 C 4.279697 5.883692 3.023323 2.363306 3.214186 14 C 3.361243 4.933361 2.875110 1.419335 1.971962 15 C 4.572927 3.635114 2.377294 2.480878 2.536092 16 C 5.072899 2.357003 3.645966 2.808264 2.475338 17 C 6.353382 1.365751 4.098123 4.193634 3.806412 18 C 7.103833 2.382327 3.640549 5.090661 4.831578 19 C 6.764906 3.635363 2.376319 4.913316 4.860601 20 C 5.595775 4.077315 1.389654 3.788421 3.900564 21 C 2.825170 5.835398 2.908150 2.403828 2.740186 22 C 1.786358 6.681273 4.215781 2.880226 3.055419 23 C 1.689516 8.425103 6.645214 4.459309 4.453083 24 C 2.572733 8.568735 6.102986 4.925684 4.965429 25 C 4.004881 9.800314 7.109620 6.389161 6.407185 26 C 4.685280 10.894930 8.460297 7.330991 7.324560 27 C 6.066101 12.075152 9.480468 8.674839 8.660725 28 C 6.780286 12.273917 9.345695 9.174825 9.170956 29 C 6.336141 11.319367 8.146003 8.448198 8.463367 30 C 5.029763 10.056002 6.940279 7.063659 7.092433 31 C 8.203992 13.586101 10.591812 10.600284 10.589639 32 H 8.351797 5.989114 5.508003 5.660325 6.163464 33 H 5.038115 6.182001 5.648171 2.813272 3.507312 34 H 4.780813 2.551815 4.549448 2.468359 1.954331 35 H 8.095106 2.600134 4.547180 6.131794 5.810489 36 H 3.769180 6.123948 2.240608 3.383308 3.696982 37 H 2.419119 9.190885 7.711814 5.232463 5.176882 38 H 4.389722 10.941740 8.838156 7.169045 7.153875 39 H 6.744650 12.938453 10.500622 9.451327 9.425341 40 H 7.172017 11.664996 8.282980 9.081360 9.102807 41 H 4.996416 9.375898 6.012893 6.646333 6.695735 42 H 4.944702 6.288860 2.368715 3.316306 4.085683 43 H 3.904404 6.770066 3.912295 2.534445 3.483040 6 7 8 9 10 6 N 0.000000 7 N 2.260880 0.000000 8 N 2.193394 1.362219 0.000000 9 N 8.045464 6.967708 6.043241 0.000000 10 N 15.592146 14.404541 13.546534 7.620322 0.000000 11 C 1.363680 1.320446 2.095535 8.055389 15.570227 12 C 1.321881 2.213300 1.350782 6.820427 14.333999 13 C 3.608949 2.451080 1.450218 4.666310 12.112537 14 C 4.402243 3.423681 2.509663 3.794084 11.405894 15 C 4.598622 3.368953 3.008805 4.677128 12.115927 16 C 4.632838 3.933800 3.641456 5.603682 12.962778 17 C 5.370908 4.571422 4.638473 6.637623 13.746733 18 C 6.054772 4.795649 5.129040 6.896946 13.745454 19 C 6.001701 4.319609 4.682574 6.187839 12.979640 20 C 5.304564 3.574843 3.650520 5.085164 12.183203 21 C 5.819821 4.643680 3.793371 2.382856 9.953292 22 C 6.779733 5.871041 4.862369 1.345594 8.921282 23 C 8.496780 8.004247 6.827846 2.305628 7.769533 24 C 8.904232 8.053057 7.013467 1.337733 6.861645 25 C 10.325222 9.363418 8.377630 2.444831 5.386920 26 C 11.297001 10.508801 9.441652 3.719867 4.824421 27 C 12.618217 11.736204 10.713234 4.867799 3.498928 28 C 13.050239 11.944378 11.037356 5.079379 2.585988 29 C 12.225608 10.955643 10.148153 4.239055 3.511149 30 C 10.859438 9.633935 8.798889 2.853791 4.832767 31 C 14.452898 13.296759 12.419488 6.478716 1.155928 32 H 2.155700 2.100254 3.136563 9.008680 16.493877 33 H 2.148511 3.240223 2.137744 6.612361 14.022442 34 H 4.461016 4.291395 3.770663 5.808311 13.185196 35 H 6.890545 5.689143 6.134726 7.823628 14.423873 36 H 6.328078 4.804298 4.206761 2.551585 9.747512 37 H 9.212809 8.900529 7.673325 3.339527 7.695701 38 H 11.124778 10.549839 9.397748 4.071348 5.618730 39 H 13.396929 12.624853 11.553703 5.825522 3.478731 40 H 12.737284 11.315615 10.613130 4.878731 3.499151 41 H 10.295561 8.916687 8.188228 2.505188 5.648066 42 H 4.210626 2.518122 2.057229 4.772552 11.986497 43 H 3.975191 3.246185 2.078075 4.528748 11.795244 11 12 13 14 15 11 C 0.000000 12 C 2.100210 0.000000 13 C 3.489243 2.532941 0.000000 14 C 4.374390 3.320512 1.560794 0.000000 15 C 4.276644 3.872755 2.589541 1.571231 0.000000 16 C 4.477523 4.111994 3.632482 2.576840 1.400842 17 C 5.005575 5.126463 4.776070 3.844707 2.398381 18 C 5.394973 5.869703 5.163352 4.383256 2.812030 19 C 5.200285 5.683575 4.483161 3.876982 2.433435 20 C 4.635757 4.749547 3.203466 2.601692 1.395978 21 C 5.726869 4.685310 2.498823 1.484223 2.449165 22 C 6.875971 5.549306 3.565220 2.579324 3.640169 23 C 8.864654 7.203166 5.634632 4.755379 5.878362 24 C 9.065847 7.629701 5.676359 4.812580 5.795721 25 C 10.430008 9.053036 6.996565 6.185639 7.076488 26 C 11.516822 9.997311 8.096085 7.315050 8.290177 27 C 12.786770 11.322310 9.336341 8.579276 9.491194 28 C 13.075761 11.785846 9.617738 8.873189 9.647339 29 C 12.135539 11.003137 8.717884 7.973499 8.631918 30 C 10.793196 9.636723 7.378330 6.598461 7.296472 31 C 14.449389 13.192294 10.990487 10.268937 11.003546 32 H 1.079457 3.141731 4.475633 5.328781 5.027213 33 H 3.157218 1.078106 2.865825 3.440039 4.271707 34 H 4.623228 3.898419 3.875211 2.810561 2.184022 35 H 6.184125 6.827199 6.234615 5.466123 3.895265 36 H 6.011051 5.293769 2.902426 2.196058 2.687811 37 H 9.688609 7.919631 6.547924 5.701887 6.839628 38 H 11.471096 9.813831 8.122722 7.354842 8.427803 39 H 13.636990 12.088656 10.201949 9.459997 10.421312 40 H 12.540061 11.556371 9.183108 8.470298 9.001436 41 H 10.117454 9.124622 6.773110 6.000888 6.563921 42 H 3.761643 3.337441 1.085935 2.189261 2.862474 43 H 4.117385 2.761826 1.090720 2.159030 3.513628 16 17 18 19 20 16 C 0.000000 17 C 1.385481 0.000000 18 C 2.437008 1.392806 0.000000 19 C 2.799321 2.386446 1.386373 0.000000 20 C 2.390108 2.711618 2.371977 1.365375 0.000000 21 C 3.563719 4.693250 5.010302 4.300480 3.027624 22 C 4.513500 5.678536 6.113776 5.514677 4.320239 23 C 6.466293 7.651028 8.262232 7.825783 6.697134 24 C 6.576821 7.654234 8.035561 7.429644 6.340969 25 C 7.888010 8.876478 9.139047 8.471977 7.460884 26 C 9.020455 10.050346 10.405313 9.801656 8.775542 27 C 10.250177 11.217609 11.483537 10.836438 9.866654 28 C 10.485685 11.347939 11.445805 10.710712 9.827589 29 C 9.534861 10.328027 10.312318 9.512363 8.677688 30 C 8.203573 9.052616 9.103616 8.322491 7.421076 31 C 11.847906 12.662991 12.700694 11.945866 11.114376 32 H 5.131944 5.411512 5.657727 5.530696 5.195621 33 H 4.444933 5.598559 6.487175 6.352085 5.335056 34 H 1.081213 2.124290 3.396426 3.878828 3.394146 35 H 3.401205 2.140259 1.087026 2.176183 3.375527 36 H 3.960290 4.870907 4.880199 3.934682 2.724923 37 H 7.323034 8.512922 9.201461 8.836173 7.723210 38 H 9.069410 10.171111 10.661187 10.141001 9.067823 39 H 11.133721 12.128644 12.454407 11.846190 10.861344 40 H 9.944450 10.637043 10.482555 9.622993 8.883527 41 H 7.534866 8.310092 8.247354 7.398767 6.544323 42 H 4.102851 5.060965 5.154988 4.229196 2.976921 43 H 4.489117 5.725836 6.197793 5.526543 4.211441 21 22 23 24 25 21 C 0.000000 22 C 1.379955 0.000000 23 C 3.800473 2.435338 0.000000 24 C 3.535673 2.234565 1.408588 0.000000 25 C 4.819284 3.621095 2.559805 1.474831 0.000000 26 C 6.031970 4.741835 3.023061 2.510627 1.403094 27 C 7.236090 6.003923 4.408501 3.782636 2.425317 28 C 7.441953 6.357469 5.225725 4.275657 2.800957 29 C 6.502723 5.576957 4.978148 3.766106 2.424584 30 C 5.134558 4.191897 3.804240 2.487226 1.403513 31 C 8.823560 7.772458 6.629854 5.705754 4.231068 32 H 6.656781 7.858074 9.904152 10.061801 11.407438 33 H 4.700099 5.317938 6.658389 7.257052 8.698895 34 H 3.891791 4.618580 6.276077 6.616105 7.990416 35 H 6.044674 7.108027 9.204647 8.946652 9.990028 36 H 1.083366 2.081995 4.460636 3.866500 4.930150 37 H 4.845679 3.496411 1.079333 2.239526 2.941967 38 H 6.207315 4.850702 2.716652 2.746697 2.167035 39 H 8.164660 6.887074 5.058116 4.655214 3.406301 40 H 6.987618 6.219690 5.921803 4.632274 3.406011 41 H 4.519787 3.814920 4.084991 2.682501 2.151303 42 H 2.706926 3.892392 6.106400 5.905978 7.100344 43 H 2.756719 3.462859 5.201813 5.363658 6.677103 26 27 28 29 30 26 C 0.000000 27 C 1.387252 0.000000 28 C 2.413249 1.402157 0.000000 29 C 2.791846 2.428721 1.403155 0.000000 30 C 2.418317 2.792656 2.413788 1.386374 0.000000 31 C 3.720404 2.452725 1.430111 2.454606 3.721279 32 H 12.526131 13.780424 14.021710 13.037942 11.708748 33 H 9.528406 10.880275 11.459147 10.786645 9.422616 34 H 9.008750 10.292317 10.666332 9.828086 8.478217 35 H 11.256321 12.289726 12.196153 11.042028 9.886590 36 H 6.252225 7.331197 7.333327 6.247786 4.944879 37 H 2.886836 4.218050 5.266965 5.303652 4.316869 38 H 1.082475 2.127855 3.385522 3.874156 3.407714 39 H 2.146588 1.082422 2.157408 3.409493 3.875068 40 H 3.874417 3.409156 2.157918 1.082579 2.146069 41 H 3.397362 3.874394 3.395597 2.142429 1.081756 42 H 8.282890 9.437686 9.571228 8.572778 7.287306 43 H 7.661017 8.915206 9.299091 8.512542 7.191151 31 32 33 34 35 31 C 0.000000 32 H 15.382073 0.000000 33 H 12.875307 4.169758 0.000000 34 H 12.054596 5.347048 4.014921 0.000000 35 H 13.408729 6.303934 7.468856 4.259673 0.000000 36 H 8.653336 6.849080 5.474704 4.523665 5.862180 37 H 6.598005 10.743045 7.269824 7.024799 10.128118 38 H 4.578675 12.509795 9.241587 8.930704 11.542884 39 H 2.674833 14.649735 11.580250 11.108251 13.264527 40 H 2.676698 13.393241 11.425683 10.336895 11.151913 41 H 4.594322 10.987043 9.021877 7.923578 9.012476 42 H 10.894818 4.605740 3.836158 4.576032 6.188612 43 H 10.673089 5.144759 2.756268 4.554001 7.277266 36 37 38 39 40 36 H 0.000000 37 H 5.537319 0.000000 38 H 6.598825 2.221900 0.000000 39 H 8.325661 4.657715 2.448144 0.000000 40 H 6.577803 6.325877 4.956694 4.303372 0.000000 41 H 4.153582 4.805781 4.303203 4.956811 2.471715 42 H 2.686651 7.081829 8.437596 10.355078 8.925398 43 H 3.302368 6.035917 7.602542 9.719478 9.059363 41 42 43 41 H 0.000000 42 H 6.580120 0.000000 43 H 6.713191 1.776794 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): 0.3071553 0.0579839 0.0547632 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 2788.1297494064 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.003492 0.000390 -0.001182 Rot= 1.000000 -0.000065 -0.000021 -0.000085 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2860 1271. EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01969 SCF Done: E(RB3LYP) = -1755.12390950 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000094475 -0.000267838 -0.000268549 2 9 0.000215708 0.000114539 0.000196559 3 9 -0.000087210 0.000202080 -0.000107176 4 8 -0.000001364 -0.000346782 0.000296270 5 1 0.000109441 0.000056278 -0.000114887 6 7 -0.000057777 -0.000185846 0.000162294 7 7 -0.000096913 0.000248231 -0.000015015 8 7 0.000027190 -0.000030128 0.000084945 9 7 -0.000004978 0.000044353 -0.000238331 10 7 -0.000004683 0.000479960 -0.000134461 11 6 0.000000183 -0.000049077 0.000278490 12 6 0.000044778 -0.000118154 -0.000355252 13 6 0.000064316 0.000013686 -0.000222451 14 6 0.000184640 0.000386797 -0.000413258 15 6 -0.000144228 -0.000505539 -0.000119268 16 6 0.000058955 0.000139846 0.000138618 17 6 -0.000243473 -0.000466089 -0.000166433 18 6 0.000111066 0.000629732 0.000065225 19 6 0.000119294 -0.000574907 0.000070357 20 6 -0.000261625 0.000652995 -0.000101436 21 6 -0.000077666 0.000063577 0.000308620 22 6 -0.000026717 0.000211404 0.000257871 23 6 0.000061730 0.000185738 0.000244719 24 6 -0.000001841 -0.000253875 -0.000163518 25 6 0.000018300 -0.000050542 0.000016494 26 6 -0.000044047 -0.000009978 0.000113488 27 6 0.000017834 -0.000187119 0.000046567 28 6 -0.000022930 0.000638308 -0.000137195 29 6 0.000053987 -0.000033850 -0.000177504 30 6 -0.000056082 0.000260442 0.000107991 31 6 0.000031413 -0.001051856 0.000219316 32 1 -0.000020105 -0.000013225 0.000077474 33 1 0.000023799 0.000033228 -0.000018390 34 1 -0.000019176 -0.000018851 -0.000037123 35 1 0.000038825 -0.000010676 0.000053992 36 1 0.000008016 -0.000087171 0.000028034 37 1 0.000023575 0.000041618 -0.000013591 38 1 -0.000009256 0.000036500 0.000033298 39 1 0.000010802 -0.000002218 -0.000047281 40 1 0.000014815 -0.000015644 -0.000035176 41 1 -0.000005102 -0.000032852 0.000056690 42 1 0.000034218 -0.000101891 0.000081750 43 1 0.000006766 -0.000025201 -0.000052766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051856 RMS 0.000211232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089133 RMS 0.000133558 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.29D-05 DEPred=-3.62D-05 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 7.1352D-01 1.6928D-01 Trust test= 6.34D-01 RLast= 5.64D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00252 0.00757 0.00934 0.01028 0.01087 Eigenvalues --- 0.01195 0.01415 0.01511 0.01610 0.01672 Eigenvalues --- 0.01692 0.01755 0.01773 0.01964 0.02010 Eigenvalues --- 0.02053 0.02055 0.02115 0.02121 0.02130 Eigenvalues --- 0.02154 0.02156 0.02157 0.02188 0.02189 Eigenvalues --- 0.02192 0.02210 0.02243 0.02261 0.02304 Eigenvalues --- 0.02312 0.02437 0.02450 0.02481 0.02510 Eigenvalues --- 0.03145 0.04296 0.05150 0.05450 0.06694 Eigenvalues --- 0.06871 0.07535 0.09487 0.12673 0.13046 Eigenvalues --- 0.15832 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16018 0.16048 Eigenvalues --- 0.16188 0.17083 0.20184 0.21693 0.22008 Eigenvalues --- 0.22129 0.22952 0.23340 0.23528 0.23675 Eigenvalues --- 0.23742 0.23946 0.24653 0.24848 0.24976 Eigenvalues --- 0.24990 0.24996 0.24999 0.25099 0.25258 Eigenvalues --- 0.25851 0.26390 0.26967 0.28501 0.31368 Eigenvalues --- 0.33546 0.34588 0.34856 0.35136 0.35171 Eigenvalues --- 0.35320 0.35489 0.35531 0.35549 0.35697 Eigenvalues --- 0.35708 0.35987 0.36034 0.36123 0.36439 Eigenvalues --- 0.38688 0.41006 0.41232 0.41447 0.42168 Eigenvalues --- 0.42435 0.43158 0.43800 0.45102 0.45185 Eigenvalues --- 0.45388 0.45957 0.46427 0.46683 0.47741 Eigenvalues --- 0.48302 0.48590 0.49676 0.50745 0.52304 Eigenvalues --- 0.52735 0.53342 0.53790 0.54270 0.55023 Eigenvalues --- 0.59273 0.63168 1.30672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.48870036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18927 -0.15334 -0.03593 Iteration 1 RMS(Cart)= 0.00671144 RMS(Int)= 0.00004609 Iteration 2 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37573 0.00018 0.00020 0.00076 0.00096 3.37668 R2 3.19272 0.00013 0.00012 0.00045 0.00057 3.19329 R3 2.58090 -0.00031 -0.00012 -0.00054 -0.00066 2.58023 R4 2.62606 -0.00002 0.00031 0.00062 0.00093 2.62700 R5 1.82449 -0.00010 0.00003 -0.00005 -0.00002 1.82447 R6 2.68215 0.00026 0.00002 0.00036 0.00039 2.68254 R7 2.57698 0.00008 -0.00005 -0.00003 -0.00008 2.57690 R8 2.49799 -0.00034 0.00004 -0.00028 -0.00025 2.49775 R9 2.57422 -0.00009 0.00016 0.00018 0.00034 2.57456 R10 2.49528 -0.00007 0.00001 -0.00005 -0.00004 2.49524 R11 2.55261 0.00017 0.00002 0.00024 0.00026 2.55287 R12 2.74051 -0.00019 -0.00010 -0.00049 -0.00059 2.73993 R13 2.54280 -0.00023 0.00004 -0.00014 -0.00010 2.54271 R14 2.52795 0.00002 -0.00019 -0.00035 -0.00053 2.52742 R15 2.18439 0.00003 -0.00003 -0.00005 -0.00009 2.18430 R16 2.03988 -0.00008 0.00009 0.00003 0.00012 2.04000 R17 2.03732 -0.00004 0.00008 0.00008 0.00016 2.03748 R18 2.94947 -0.00000 -0.00013 -0.00024 -0.00037 2.94911 R19 2.05212 -0.00008 0.00004 -0.00005 -0.00001 2.05211 R20 2.06116 -0.00002 0.00003 0.00004 0.00007 2.06124 R21 2.96920 0.00020 -0.00064 -0.00073 -0.00137 2.96783 R22 2.80477 0.00022 0.00019 0.00077 0.00096 2.80573 R23 2.64721 -0.00010 0.00004 -0.00001 0.00003 2.64724 R24 2.63802 0.00059 -0.00022 0.00035 0.00012 2.63814 R25 2.61818 -0.00001 0.00005 0.00010 0.00016 2.61833 R26 2.04320 0.00002 0.00007 0.00018 0.00025 2.04345 R27 2.63202 0.00030 -0.00006 0.00022 0.00016 2.63218 R28 2.61986 -0.00034 -0.00007 -0.00050 -0.00057 2.61930 R29 2.05418 -0.00006 0.00004 -0.00002 0.00002 2.05420 R30 2.58019 -0.00043 -0.00013 -0.00070 -0.00083 2.57935 R31 2.60774 -0.00009 -0.00011 -0.00031 -0.00042 2.60731 R32 2.04726 -0.00008 0.00003 -0.00010 -0.00007 2.04720 R33 2.66185 -0.00016 0.00004 -0.00010 -0.00007 2.66178 R34 2.03964 -0.00005 0.00004 0.00000 0.00004 2.03968 R35 2.78703 0.00007 -0.00004 0.00003 -0.00001 2.78702 R36 2.65146 0.00005 -0.00006 -0.00005 -0.00011 2.65136 R37 2.65225 0.00016 0.00002 0.00022 0.00024 2.65250 R38 2.62153 -0.00016 -0.00003 -0.00023 -0.00026 2.62127 R39 2.04558 -0.00004 0.00010 0.00012 0.00022 2.04580 R40 2.64969 0.00007 0.00001 0.00010 0.00010 2.64980 R41 2.04548 -0.00004 0.00007 0.00007 0.00014 2.04562 R42 2.65158 0.00008 -0.00003 0.00005 0.00002 2.65160 R43 2.70252 -0.00012 0.00003 -0.00010 -0.00007 2.70245 R44 2.61987 -0.00016 -0.00001 -0.00020 -0.00021 2.61966 R45 2.04578 -0.00002 0.00007 0.00010 0.00016 2.04594 R46 2.04422 -0.00006 0.00004 -0.00002 0.00002 2.04424 A1 1.55180 -0.00016 -0.00010 -0.00050 -0.00061 1.55119 A2 1.92165 -0.00005 -0.00001 -0.00020 -0.00021 1.92144 A3 1.79566 -0.00011 0.00051 0.00051 0.00102 1.79668 A4 1.79278 -0.00025 0.00052 0.00028 0.00080 1.79359 A5 1.90825 0.00012 -0.00027 -0.00016 -0.00042 1.90783 A6 2.11601 -0.00015 0.00010 -0.00018 -0.00008 2.11594 A7 2.25887 0.00003 0.00016 0.00033 0.00050 2.25937 A8 1.96814 -0.00009 -0.00005 -0.00031 -0.00036 1.96778 A9 2.00296 0.00023 -0.00062 -0.00043 -0.00105 2.00191 A10 2.15436 -0.00010 0.00032 0.00031 0.00062 2.15498 A11 2.12583 -0.00014 0.00030 0.00012 0.00042 2.12626 A12 1.92511 0.00001 -0.00014 -0.00021 -0.00035 1.92476 A13 2.21266 -0.00001 0.00006 0.00005 0.00012 2.21278 A14 2.14541 -0.00000 0.00008 0.00015 0.00023 2.14565 A15 1.96991 -0.00010 0.00009 -0.00004 0.00006 1.96997 A16 1.87712 0.00008 0.00002 0.00069 0.00071 1.87783 A17 1.90095 -0.00003 0.00008 -0.00043 -0.00035 1.90060 A18 1.92556 0.00005 -0.00011 0.00025 0.00014 1.92570 A19 1.87987 0.00003 -0.00015 -0.00047 -0.00061 1.87926 A20 1.90993 -0.00004 0.00007 -0.00002 0.00005 1.90998 A21 1.82977 -0.00020 0.00018 -0.00072 -0.00054 1.82923 A22 1.95493 0.00006 -0.00005 -0.00024 -0.00029 1.95464 A23 1.95033 -0.00008 -0.00001 -0.00114 -0.00116 1.94918 A24 1.94676 0.00019 -0.00004 0.00121 0.00117 1.94793 A25 1.92457 0.00013 0.00025 0.00115 0.00140 1.92597 A26 1.85923 -0.00009 -0.00029 -0.00021 -0.00051 1.85872 A27 2.09648 -0.00019 0.00046 0.00025 0.00071 2.09719 A28 2.13648 0.00034 -0.00052 0.00000 -0.00052 2.13596 A29 2.04948 -0.00015 0.00005 -0.00022 -0.00017 2.04932 A30 2.07354 0.00008 -0.00018 -0.00003 -0.00021 2.07333 A31 2.14233 -0.00000 0.00020 0.00036 0.00056 2.14289 A32 2.06611 -0.00008 -0.00006 -0.00040 -0.00046 2.06565 A33 2.05768 -0.00004 0.00001 -0.00008 -0.00006 2.05761 A34 2.08473 0.00008 -0.00012 -0.00006 -0.00019 2.08454 A35 2.13984 -0.00004 0.00012 0.00018 0.00030 2.14014 A36 2.06540 -0.00011 -0.00008 -0.00043 -0.00051 2.06490 A37 2.07361 0.00007 0.00014 0.00046 0.00060 2.07421 A38 2.14302 0.00003 -0.00006 -0.00006 -0.00012 2.14290 A39 2.07833 0.00029 0.00001 0.00059 0.00060 2.07893 A40 2.04499 0.00036 -0.00037 0.00016 -0.00021 2.04479 A41 2.08049 -0.00028 0.00034 -0.00014 0.00020 2.08068 A42 2.15692 -0.00008 0.00007 -0.00001 0.00006 2.15698 A43 2.24141 -0.00017 -0.00023 -0.00088 -0.00111 2.24030 A44 2.03718 0.00012 0.00001 0.00038 0.00039 2.03757 A45 2.00459 0.00005 0.00022 0.00050 0.00072 2.00531 A46 1.95818 0.00014 0.00006 0.00036 0.00042 1.95861 A47 2.19620 -0.00011 -0.00015 -0.00051 -0.00066 2.19554 A48 2.12776 -0.00002 0.00007 0.00011 0.00018 2.12794 A49 1.95417 0.00004 -0.00000 0.00010 0.00009 1.95426 A50 2.09730 -0.00001 0.00011 0.00019 0.00030 2.09760 A51 2.23167 -0.00003 -0.00009 -0.00029 -0.00038 2.23129 A52 1.99242 0.00007 0.00011 0.00035 0.00046 1.99288 A53 2.10603 0.00001 -0.00006 -0.00007 -0.00013 2.10589 A54 2.18467 -0.00009 -0.00005 -0.00028 -0.00033 2.18434 A55 2.11973 -0.00009 0.00009 0.00000 0.00010 2.11982 A56 2.08643 0.00008 -0.00003 0.00008 0.00005 2.08648 A57 2.07703 0.00001 -0.00006 -0.00009 -0.00015 2.07688 A58 2.10707 0.00002 0.00002 0.00009 0.00011 2.10718 A59 2.10844 0.00002 -0.00002 0.00004 0.00002 2.10846 A60 2.06764 -0.00004 0.00000 -0.00013 -0.00013 2.06751 A61 2.09087 -0.00004 0.00009 0.00006 0.00015 2.09102 A62 2.09830 -0.00001 -0.00001 -0.00007 -0.00008 2.09822 A63 2.09401 0.00005 -0.00008 0.00001 -0.00007 2.09395 A64 2.09332 0.00005 -0.00014 -0.00015 -0.00028 2.09304 A65 2.09421 -0.00024 0.00010 -0.00034 -0.00024 2.09397 A66 2.09565 0.00019 0.00003 0.00049 0.00052 2.09617 A67 2.09149 -0.00001 0.00008 0.00013 0.00021 2.09169 A68 2.09316 0.00004 -0.00008 -0.00003 -0.00012 2.09305 A69 2.09853 -0.00003 0.00001 -0.00010 -0.00009 2.09844 A70 2.10659 -0.00003 0.00001 -0.00005 -0.00003 2.10655 A71 2.08295 0.00003 -0.00009 -0.00011 -0.00020 2.08275 A72 2.09365 0.00001 0.00008 0.00015 0.00023 2.09388 A73 3.12891 0.00109 -0.00324 0.03006 0.02682 3.15572 A74 3.14092 0.00004 -0.00024 0.00085 0.00062 3.14153 D1 -0.00576 -0.00008 0.00132 0.00059 0.00192 -0.00385 D2 3.08713 -0.00005 0.00079 -0.00011 0.00068 3.08781 D3 -0.00068 0.00007 -0.00122 -0.00055 -0.00176 -0.00244 D4 3.13212 0.00003 -0.00040 0.00005 -0.00035 3.13177 D5 -2.83273 0.00002 0.00192 0.00649 0.00841 -2.82433 D6 -0.71885 0.00017 0.00194 0.00737 0.00931 -0.70954 D7 1.36581 0.00003 0.00152 0.00615 0.00767 1.37348 D8 0.00297 -0.00002 0.00026 0.00011 0.00036 0.00334 D9 3.13703 0.00000 -0.00016 -0.00014 -0.00030 3.13672 D10 -0.00274 0.00000 -0.00007 -0.00021 -0.00028 -0.00301 D11 3.13972 0.00002 -0.00031 -0.00014 -0.00045 3.13927 D12 0.00009 -0.00003 0.00027 -0.00016 0.00011 0.00019 D13 -3.13226 -0.00002 0.00028 0.00015 0.00043 -3.13183 D14 -0.00193 0.00003 -0.00033 0.00003 -0.00029 -0.00222 D15 -3.13612 0.00001 0.00008 0.00028 0.00036 -3.13576 D16 0.00177 0.00002 -0.00013 0.00024 0.00011 0.00189 D17 -3.14065 -0.00000 0.00010 0.00018 0.00028 -3.14036 D18 3.13314 0.00001 -0.00014 -0.00011 -0.00025 3.13289 D19 -0.00928 -0.00001 0.00009 -0.00017 -0.00008 -0.00936 D20 1.76958 0.00002 -0.00045 -0.00084 -0.00129 1.76829 D21 -0.35840 -0.00004 -0.00038 -0.00161 -0.00199 -0.36039 D22 -2.42669 -0.00002 -0.00052 -0.00174 -0.00226 -2.42895 D23 -1.36072 0.00003 -0.00043 -0.00046 -0.00089 -1.36161 D24 2.79448 -0.00002 -0.00036 -0.00123 -0.00159 2.79289 D25 0.72619 -0.00001 -0.00050 -0.00136 -0.00186 0.72433 D26 0.01095 0.00006 -0.00106 -0.00047 -0.00154 0.00942 D27 -3.08413 0.00004 -0.00054 0.00022 -0.00033 -3.08445 D28 -0.01171 -0.00001 0.00013 0.00006 0.00018 -0.01152 D29 -3.14094 -0.00002 0.00033 0.00009 0.00043 -3.14051 D30 1.13610 0.00002 -0.00155 -0.00299 -0.00454 1.13156 D31 -0.98315 -0.00003 -0.00158 -0.00292 -0.00449 -0.98764 D32 -3.04526 -0.00012 -0.00134 -0.00417 -0.00550 -3.05076 D33 -3.04662 0.00009 -0.00154 -0.00195 -0.00350 -3.05011 D34 1.11731 0.00004 -0.00157 -0.00188 -0.00345 1.11387 D35 -0.94480 -0.00005 -0.00133 -0.00313 -0.00446 -0.94926 D36 -0.96293 0.00010 -0.00161 -0.00211 -0.00373 -0.96666 D37 -3.08218 0.00004 -0.00164 -0.00204 -0.00368 -3.08586 D38 1.13889 -0.00005 -0.00140 -0.00329 -0.00469 1.13420 D39 -0.02980 -0.00002 0.00087 -0.00040 0.00047 -0.02933 D40 -3.12874 -0.00006 0.00114 -0.00144 -0.00030 -3.12905 D41 2.01508 -0.00010 0.00103 -0.00067 0.00036 2.01544 D42 -1.08387 -0.00014 0.00130 -0.00171 -0.00041 -1.08428 D43 -2.16719 0.00010 0.00112 0.00130 0.00242 -2.16478 D44 1.01705 0.00007 0.00138 0.00026 0.00164 1.01869 D45 0.10572 -0.00010 0.00026 -0.00221 -0.00195 0.10377 D46 -3.03275 -0.00010 0.00038 -0.00182 -0.00143 -3.03419 D47 -1.92204 0.00011 -0.00010 -0.00135 -0.00145 -1.92349 D48 1.22268 0.00012 0.00002 -0.00095 -0.00093 1.22174 D49 2.24601 -0.00014 -0.00000 -0.00335 -0.00335 2.24266 D50 -0.89246 -0.00013 0.00012 -0.00295 -0.00283 -0.89530 D51 -3.11849 -0.00001 0.00012 -0.00031 -0.00018 -3.11867 D52 -0.03046 -0.00003 -0.00060 -0.00196 -0.00256 -0.03301 D53 -0.01746 0.00003 -0.00015 0.00069 0.00054 -0.01691 D54 3.07057 0.00002 -0.00086 -0.00096 -0.00183 3.06874 D55 0.05939 0.00002 -0.00100 -0.00055 -0.00154 0.05785 D56 -3.12517 -0.00001 -0.00003 -0.00009 -0.00012 -3.12529 D57 -3.04065 -0.00001 -0.00074 -0.00157 -0.00231 -3.04296 D58 0.05798 -0.00005 0.00022 -0.00112 -0.00090 0.05708 D59 3.14090 -0.00002 -0.00013 -0.00079 -0.00092 3.13998 D60 -0.04765 0.00000 0.00014 0.00031 0.00045 -0.04720 D61 0.05050 -0.00001 0.00055 0.00077 0.00132 0.05182 D62 -3.13804 0.00002 0.00082 0.00187 0.00268 -3.13535 D63 -3.11528 0.00001 0.00009 0.00016 0.00026 -3.11502 D64 0.07650 0.00002 0.00017 0.00068 0.00085 0.07735 D65 0.07396 -0.00002 -0.00018 -0.00095 -0.00113 0.07283 D66 -3.01744 -0.00001 -0.00011 -0.00043 -0.00054 -3.01798 D67 -0.03348 0.00000 0.00024 0.00054 0.00078 -0.03270 D68 3.05580 -0.00001 0.00017 0.00002 0.00019 3.05599 D69 3.06567 0.00001 0.00070 0.00096 0.00166 3.06733 D70 -0.03213 0.00003 -0.00026 0.00049 0.00023 -0.03191 D71 0.06250 -0.00005 0.00066 0.00040 0.00107 0.06357 D72 -3.13222 -0.00002 0.00008 -0.00036 -0.00028 -3.13250 D73 -3.08216 -0.00005 0.00054 0.00001 0.00056 -3.08161 D74 0.00630 -0.00002 -0.00004 -0.00075 -0.00079 0.00551 D75 0.00714 -0.00005 0.00092 0.00041 0.00133 0.00847 D76 3.13572 -0.00004 0.00070 0.00038 0.00108 3.13680 D77 -3.12482 -0.00001 0.00002 -0.00024 -0.00022 -3.12504 D78 0.00376 0.00001 -0.00020 -0.00028 -0.00047 0.00329 D79 -3.01661 -0.00001 -0.00057 -0.00193 -0.00250 -3.01911 D80 0.12336 -0.00001 -0.00045 -0.00155 -0.00200 0.12136 D81 0.13878 -0.00003 -0.00034 -0.00189 -0.00224 0.13654 D82 -3.00444 -0.00002 -0.00022 -0.00152 -0.00174 -3.00617 D83 -3.14107 0.00001 0.00016 0.00044 0.00060 -3.14047 D84 0.00949 0.00000 0.00018 0.00045 0.00063 0.01012 D85 0.00214 0.00000 0.00004 0.00007 0.00010 0.00224 D86 -3.13049 -0.00000 0.00006 0.00007 0.00013 -3.13036 D87 3.13990 -0.00000 -0.00015 -0.00036 -0.00051 3.13939 D88 0.00091 -0.00000 -0.00019 -0.00049 -0.00068 0.00023 D89 -0.00328 0.00000 -0.00003 0.00001 -0.00002 -0.00330 D90 3.14092 -0.00000 -0.00007 -0.00012 -0.00019 3.14072 D91 0.00003 -0.00000 -0.00001 -0.00003 -0.00005 -0.00002 D92 -3.13888 -0.00000 -0.00001 -0.00009 -0.00010 -3.13898 D93 3.13286 0.00000 -0.00004 -0.00004 -0.00007 3.13279 D94 -0.00605 -0.00000 -0.00003 -0.00010 -0.00013 -0.00618 D95 -0.00111 -0.00000 -0.00001 -0.00008 -0.00009 -0.00120 D96 3.14139 -0.00001 -0.00004 -0.00024 -0.00028 3.14111 D97 3.13781 0.00000 -0.00002 -0.00002 -0.00004 3.13777 D98 -0.00288 -0.00000 -0.00004 -0.00018 -0.00022 -0.00310 D99 -0.00002 0.00000 0.00002 0.00015 0.00018 0.00016 D100 3.14125 0.00000 0.00003 0.00008 0.00012 3.14137 D101 3.14067 0.00001 0.00004 0.00032 0.00036 3.14102 D102 -0.00125 0.00001 0.00005 0.00024 0.00030 -0.00095 D103 0.00224 -0.00000 0.00000 -0.00012 -0.00012 0.00212 D104 3.14121 -0.00000 0.00004 0.00001 0.00006 3.14127 D105 -3.13904 -0.00000 -0.00001 -0.00005 -0.00006 -3.13910 D106 -0.00006 0.00000 0.00003 0.00009 0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.033852 0.001800 NO RMS Displacement 0.006714 0.001200 NO Predicted change in Energy=-1.746444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.117439 5.339207 7.713057 2 9 0 -0.408237 7.468181 1.434105 3 9 0 2.940780 10.181304 4.790863 4 8 0 2.674493 5.924205 5.015949 5 1 0 1.736370 5.731398 4.893969 6 7 0 5.301836 6.031213 1.675296 7 7 0 4.965894 8.102205 2.515547 8 7 0 4.774343 7.159590 3.480387 9 7 0 1.866034 7.724049 8.748011 10 7 0 -0.033852 9.152288 15.983089 11 6 0 5.277231 7.377023 1.456917 12 6 0 4.979388 5.932748 2.953324 13 6 0 4.396711 7.531152 4.830039 14 6 0 2.875642 7.326100 5.112486 15 6 0 1.985515 8.119722 4.090561 16 6 0 1.150386 7.430931 3.201442 17 6 0 0.397927 8.158210 2.293337 18 6 0 0.396153 9.550799 2.264425 19 6 0 1.246998 10.227212 3.124499 20 6 0 2.022562 9.511664 3.990259 21 6 0 2.527361 7.838547 6.461754 22 6 0 2.167474 7.120683 7.583721 23 6 0 1.696474 5.502477 9.341435 24 6 0 1.611239 6.853454 9.730821 25 6 0 1.259780 7.327006 11.082612 26 6 0 1.131553 6.437217 12.159807 27 6 0 0.799049 6.898900 13.424870 28 6 0 0.587959 8.269343 13.633492 29 6 0 0.715090 9.167991 12.563379 30 6 0 1.048968 8.697112 11.303011 31 6 0 0.244431 8.749209 14.936117 32 1 0 5.499865 7.829475 0.502409 33 1 0 4.884349 5.024863 3.527088 34 1 0 1.104486 6.351415 3.158459 35 1 0 -0.302826 10.060765 1.606392 36 1 0 2.551831 8.913201 6.596373 37 1 0 1.521725 4.626428 9.947245 38 1 0 1.297777 5.375974 12.025124 39 1 0 0.704668 6.205296 14.250586 40 1 0 0.551901 10.226104 12.724410 41 1 0 1.147217 9.388089 10.476504 42 1 0 4.669936 8.572459 4.972399 43 1 0 4.951080 6.910788 5.535432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094844 0.000000 3 F 5.715156 5.463037 0.000000 4 O 2.815480 4.971588 4.271353 0.000000 5 H 2.871635 4.425654 4.611170 0.965468 0.000000 6 N 6.861036 5.893046 5.701280 4.251393 4.812722 7 N 6.539264 5.518405 3.687926 4.030659 4.659125 8 N 5.318687 5.580469 3.769623 2.879844 3.642421 9 N 2.611858 7.663615 4.780397 4.221531 4.340634 10 N 9.357407 14.650916 11.626403 11.748779 11.739027 11 C 7.299060 5.686245 4.943499 4.642374 5.201837 12 C 5.585526 5.804489 5.057934 3.093062 3.784681 13 C 4.279193 5.884204 3.023999 2.362811 3.212571 14 C 3.359403 4.933005 2.873999 1.419539 1.971995 15 C 4.568496 3.634737 2.377619 2.480187 2.532120 16 C 5.066080 2.356730 3.646412 2.808123 2.469096 17 C 6.346406 1.365401 4.098371 4.193583 3.800543 18 C 7.098446 2.381968 3.640818 5.090570 4.826853 19 C 6.760557 3.634486 2.376505 4.912351 4.856218 20 C 5.592641 4.076583 1.390147 3.787732 3.897308 21 C 2.824977 5.833710 2.907113 2.403477 2.742935 22 C 1.786865 6.676288 4.214910 2.877861 3.057896 23 C 1.689818 8.415443 6.644353 4.454684 4.453532 24 C 2.573043 8.561056 6.102905 4.921791 4.966870 25 C 4.005099 9.792645 7.110477 6.385426 6.408775 26 C 4.685208 10.884601 8.461254 7.326565 7.325051 27 C 6.065937 12.064828 9.481944 8.670483 8.661287 28 C 6.780601 12.266185 9.347911 9.171441 9.172746 29 C 6.336544 11.314237 8.148160 8.445419 8.465993 30 C 5.030400 10.051320 6.941891 7.061055 7.095336 31 C 8.204198 13.578341 10.594686 10.596961 10.591402 32 H 8.344800 5.992017 5.520041 5.655513 6.152367 33 H 5.027619 6.193695 5.653624 2.812293 3.503903 34 H 4.774412 2.551253 4.550249 2.469352 1.948254 35 H 8.089632 2.600439 4.547127 6.131935 5.806022 36 H 3.769498 6.123650 2.240364 3.383324 3.699598 37 H 2.419612 9.180080 7.710942 5.227885 5.177125 38 H 4.389432 10.929661 8.838845 7.164107 7.153464 39 H 6.744280 12.926548 10.502152 9.446573 9.425246 40 H 7.172609 11.661860 8.285525 9.079212 9.106105 41 H 4.997140 9.373925 6.014364 6.644451 6.699491 42 H 4.947764 6.287034 2.368822 3.316163 4.084555 43 H 3.904028 6.771547 3.910493 2.534967 3.483791 6 7 8 9 10 6 N 0.000000 7 N 2.260064 0.000000 8 N 2.193134 1.362399 0.000000 9 N 8.043240 6.971064 6.043570 0.000000 10 N 15.586007 14.403987 13.542790 7.615497 0.000000 11 C 1.363635 1.320423 2.096331 8.057092 15.568200 12 C 1.321750 2.213227 1.350918 6.817633 14.327344 13 C 3.608528 2.450907 1.449906 4.668193 12.109851 14 C 4.401979 3.422803 2.509291 3.794036 11.400445 15 C 4.603625 3.371000 3.011932 4.675754 12.106869 16 C 4.639274 3.934357 3.644791 5.600222 12.951293 17 C 5.380931 4.573712 4.643205 6.633750 13.732587 18 C 6.066324 4.800419 5.134686 6.894523 13.731186 19 C 6.012347 4.326277 4.688190 6.186510 12.966857 20 C 5.312837 3.581139 3.655752 5.084906 12.173166 21 C 5.820167 4.646344 3.794531 2.382736 9.946937 22 C 6.776478 5.872047 4.861547 1.345543 8.917547 23 C 8.488103 8.002528 6.824309 2.305707 7.773462 24 C 8.898768 8.054395 7.011910 1.337451 6.861620 25 C 10.320605 9.366473 8.376993 2.444494 5.387005 26 C 11.290751 10.511237 9.440555 3.719644 4.831901 27 C 12.612710 11.739841 10.712781 4.867478 3.509412 28 C 13.047157 11.950019 11.038248 5.079247 2.585894 29 C 12.224073 10.961942 10.149481 4.238712 3.500797 30 C 10.857569 9.639282 8.799764 2.853502 4.825227 31 C 14.450405 13.303435 12.420980 6.478673 1.155883 32 H 2.156067 2.100531 3.137432 9.011425 16.493129 33 H 2.148526 3.240355 2.138070 6.607107 14.013434 34 H 4.463188 4.288248 3.771556 5.805788 13.176185 35 H 6.903208 5.694026 6.140547 7.820928 14.407883 36 H 6.331302 4.810255 4.209998 2.552243 9.739269 37 H 9.202597 8.897947 7.669204 3.339457 7.702899 38 H 11.116688 10.550804 9.395761 4.071344 5.630211 39 H 13.390376 12.628042 11.552927 5.825266 3.497391 40 H 12.737422 11.323213 10.615295 4.878419 3.480687 41 H 10.295180 8.922591 8.189500 2.504679 5.636755 42 H 4.210477 2.518899 2.057474 4.778798 11.987374 43 H 3.974586 3.246444 2.077583 4.527644 11.790988 11 12 13 14 15 11 C 0.000000 12 C 2.100923 0.000000 13 C 3.489560 2.533075 0.000000 14 C 4.374175 3.321017 1.560600 0.000000 15 C 4.280547 3.878072 2.589809 1.570508 0.000000 16 C 4.480751 4.119147 3.633317 2.576739 1.400859 17 C 5.011733 5.135956 4.776854 3.844357 2.398318 18 C 5.403915 5.879704 5.163896 4.382762 2.812263 19 C 5.210297 5.692316 4.483113 3.875697 2.433145 20 C 4.644070 4.756753 3.203786 2.600737 1.396043 21 C 5.729152 4.685465 2.500290 1.484731 2.448513 22 C 6.875612 5.546046 3.566616 2.578896 3.637769 23 C 8.860100 7.195181 5.635556 4.753951 5.874113 24 C 9.064828 7.624080 5.677657 4.811562 5.792759 25 C 10.430552 9.047914 6.998333 6.184934 7.074169 26 C 11.516151 9.990978 8.098360 7.314143 8.286906 27 C 12.787283 11.316446 9.338845 8.578489 9.488279 28 C 13.078780 11.781778 9.620410 8.873035 9.645884 29 C 12.139777 11.000190 8.719984 7.973478 8.631425 30 C 10.796593 9.633648 7.380122 6.598410 7.295885 31 C 14.453401 13.188616 10.993539 10.268994 11.002441 32 H 1.079520 3.142524 4.475972 5.328484 5.030878 33 H 3.157945 1.078189 2.866524 3.441524 4.277721 34 H 4.621571 3.902849 3.876171 2.811624 2.184476 35 H 6.193695 6.837875 6.235101 5.465688 3.895541 36 H 6.016781 5.296030 2.904062 2.196739 2.688757 37 H 9.682730 7.910551 6.548950 5.700545 6.835126 38 H 11.468533 9.806212 8.125110 7.353721 8.423682 39 H 13.636687 12.082038 10.204694 9.459081 10.417856 40 H 12.546011 11.554638 9.185119 8.470607 9.001969 41 H 10.121974 9.122672 6.774215 6.000995 6.564432 42 H 3.762511 3.337738 1.085928 2.189184 2.861595 43 H 4.118013 2.761276 1.090759 2.158427 3.513367 16 17 18 19 20 16 C 0.000000 17 C 1.385563 0.000000 18 C 2.437358 1.392891 0.000000 19 C 2.799008 2.385901 1.386074 0.000000 20 C 2.390057 2.711240 2.371759 1.364935 0.000000 21 C 3.562561 4.691735 5.009135 4.299107 3.026951 22 C 4.509445 5.674145 6.110479 5.512029 4.318653 23 C 6.458844 7.642959 8.256138 7.821473 6.694401 24 C 6.571046 7.647920 8.031138 7.426870 6.339505 25 C 7.882614 8.870459 9.135181 8.470119 7.460298 26 C 9.013330 10.042273 10.399702 9.798682 8.774260 27 C 10.243289 11.209718 11.478259 10.834018 9.865871 28 C 10.480788 11.342291 11.442666 10.710112 9.828194 29 C 9.531669 10.324438 10.311000 9.513008 8.679054 30 C 8.200544 9.049226 9.102252 8.322769 7.422111 31 C 11.843192 12.657516 12.697927 11.945875 11.115525 32 H 5.134353 5.417127 5.667058 5.541785 5.204469 33 H 4.453952 5.609634 6.497871 6.360569 5.341886 34 H 1.081346 2.124186 3.396629 3.878565 3.394397 35 H 3.401770 2.140716 1.087034 2.175847 3.375168 36 H 3.960647 4.870876 4.880497 3.934859 2.725823 37 H 7.314983 8.504041 9.194676 8.831428 7.720237 38 H 9.061011 10.161606 10.654263 10.136972 9.065776 39 H 11.125845 12.119561 12.448118 11.843131 10.860167 40 H 9.942740 10.635185 10.482918 9.625042 8.885869 41 H 7.533724 8.308926 8.247958 7.400409 6.546210 42 H 4.102025 5.059549 5.153203 4.227227 2.975785 43 H 4.490359 5.726992 6.198105 5.525530 4.210503 21 22 23 24 25 21 C 0.000000 22 C 1.379731 0.000000 23 C 3.800021 2.435157 0.000000 24 C 3.535037 2.234020 1.408553 0.000000 25 C 4.818792 3.620595 2.559551 1.474826 0.000000 26 C 6.031568 4.741394 3.022597 2.510642 1.403038 27 C 7.235674 6.003398 4.407925 3.782554 2.425226 28 C 7.441820 6.357201 5.225524 4.275825 2.801131 29 C 6.502428 5.576548 4.977954 3.766106 2.424580 30 C 5.134253 4.191575 3.804305 2.487369 1.403641 31 C 8.823599 7.772253 6.629491 5.705888 4.231205 32 H 6.659554 7.858257 9.899954 10.061691 11.409272 33 H 4.699412 5.313205 6.648106 7.248676 8.690415 34 H 3.892030 4.615698 6.268999 6.610960 7.985493 35 H 6.043406 7.104571 9.198156 8.941858 9.985685 36 H 1.083330 2.082237 4.460946 3.866787 4.930695 37 H 4.845375 3.496361 1.079354 2.239307 2.941223 38 H 6.207030 4.850405 2.716090 2.746821 2.167094 39 H 8.164289 6.886568 5.057410 4.655132 3.406236 40 H 6.987398 6.219356 5.921758 4.632337 3.406078 41 H 4.519302 3.814479 4.085100 2.682487 2.151303 42 H 2.710615 3.897304 6.111853 5.912122 7.107392 43 H 2.755580 3.462370 5.202063 5.362752 6.676087 26 27 28 29 30 26 C 0.000000 27 C 1.387117 0.000000 28 C 2.413281 1.402211 0.000000 29 C 2.791673 2.428578 1.403165 0.000000 30 C 2.418273 2.792546 2.413847 1.386264 0.000000 31 C 3.720241 2.452573 1.430075 2.454951 3.721485 32 H 12.526590 13.782367 14.026605 13.044259 11.713935 33 H 9.518512 10.870501 11.450984 10.779740 9.415973 34 H 9.001798 10.285535 10.661687 9.825338 8.475796 35 H 11.249982 12.283645 12.192367 11.040324 9.884903 36 H 6.252958 7.331987 7.334330 6.248496 4.945476 37 H 2.885589 4.216665 5.266039 5.302888 4.316488 38 H 1.082592 2.127750 3.385598 3.874098 3.407830 39 H 2.146480 1.082498 2.157479 3.409449 3.875034 40 H 3.874331 3.409108 2.157926 1.082665 2.145988 41 H 3.397264 3.874293 3.395723 2.142481 1.081766 42 H 8.290853 9.446102 9.579611 8.580119 7.294080 43 H 7.661292 8.915309 9.298444 8.510618 7.189047 31 32 33 34 35 31 C 0.000000 32 H 15.388223 0.000000 33 H 12.867228 4.170538 0.000000 34 H 12.049993 5.344026 4.022809 0.000000 35 H 13.405269 6.314164 7.480385 4.260130 0.000000 36 H 8.654613 6.855783 5.475429 4.525131 5.862241 37 H 6.596791 10.737319 7.258403 7.016929 10.120811 38 H 4.578442 12.508004 9.230569 8.922253 11.535127 39 H 2.674559 14.650742 11.569640 11.100293 13.257275 40 H 2.677201 13.401622 11.419884 10.335666 11.152050 41 H 4.594708 10.993516 9.016556 7.923194 9.012990 42 H 10.903761 4.606692 3.836709 4.575571 6.186552 43 H 10.672638 5.145529 2.755833 4.556225 7.277584 36 37 38 39 40 36 H 0.000000 37 H 5.537679 0.000000 38 H 6.599694 2.220260 0.000000 39 H 8.326569 4.656088 2.447904 0.000000 40 H 6.578470 6.325313 4.956722 4.303423 0.000000 41 H 4.153778 4.805600 4.303250 4.956786 2.471791 42 H 2.690682 7.087417 8.445703 10.363955 8.932325 43 H 3.300250 6.036793 7.603839 9.720270 9.056793 41 42 43 41 H 0.000000 42 H 6.585588 0.000000 43 H 6.709738 1.776850 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): 0.3067053 0.0580308 0.0547863 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 2788.2574735341 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.62D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.001379 -0.001602 0.002021 Rot= 1.000000 0.000068 -0.000011 -0.000062 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2322 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3251 1014. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12390721 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000329639 -0.000039483 -0.000019767 2 9 0.000055377 -0.000024998 0.000081668 3 9 -0.000152399 0.000098329 -0.000304072 4 8 -0.000023619 -0.000339925 0.000244146 5 1 0.000139262 0.000029934 -0.000056583 6 7 0.000001034 -0.000507471 -0.000152622 7 7 -0.000183575 0.000522327 0.000106648 8 7 0.000101432 0.000062906 -0.000392640 9 7 -0.000053898 0.000031896 -0.000427188 10 7 -0.000013114 -0.000500945 0.000347955 11 6 -0.000035835 -0.000208300 0.000756087 12 6 0.000035838 0.000054167 -0.000327501 13 6 0.000068771 0.000030339 0.000055769 14 6 -0.000014135 0.000139360 -0.000217451 15 6 -0.000151519 -0.000300422 -0.000160373 16 6 0.000119884 0.000187085 0.000007247 17 6 -0.000117487 -0.000364541 -0.000211819 18 6 0.000036251 0.000426311 0.000068674 19 6 0.000135931 -0.000142478 0.000041837 20 6 -0.000107383 0.000503880 0.000222287 21 6 0.000125780 0.000004985 0.000010523 22 6 0.000174139 0.000093539 0.000216715 23 6 0.000239916 0.000103164 0.000124176 24 6 -0.000116203 -0.000312988 0.000126405 25 6 -0.000043133 0.000013596 0.000052996 26 6 0.000026178 -0.000217786 0.000012711 27 6 0.000010386 -0.000096887 0.000034297 28 6 0.000024554 -0.000676282 0.000250689 29 6 -0.000031931 0.000288167 0.000020869 30 6 -0.000003237 0.000086767 0.000078007 31 6 0.000020909 0.001076783 -0.000687159 32 1 -0.000045197 -0.000049658 0.000128070 33 1 0.000041996 0.000094069 -0.000059820 34 1 -0.000066984 0.000056232 0.000000271 35 1 0.000022768 -0.000068143 0.000046545 36 1 -0.000003484 -0.000071291 0.000028360 37 1 0.000032198 0.000041679 -0.000045573 38 1 -0.000027406 0.000114175 0.000022807 39 1 0.000015365 0.000024091 -0.000086290 40 1 0.000020075 -0.000068426 -0.000034452 41 1 -0.000025100 -0.000010043 0.000086050 42 1 0.000056616 -0.000091693 0.000070617 43 1 0.000040618 0.000007978 -0.000059120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076783 RMS 0.000220030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290278 RMS 0.000154025 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= 2.29D-06 DEPred=-1.75D-05 R=-1.31D-01 Trust test=-1.31D-01 RLast= 3.54D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 -1 1 0 Eigenvalues --- 0.00266 0.00634 0.00841 0.01040 0.01086 Eigenvalues --- 0.01158 0.01460 0.01511 0.01610 0.01688 Eigenvalues --- 0.01728 0.01756 0.01778 0.01973 0.02046 Eigenvalues --- 0.02054 0.02108 0.02115 0.02121 0.02140 Eigenvalues --- 0.02156 0.02157 0.02174 0.02186 0.02189 Eigenvalues --- 0.02192 0.02219 0.02259 0.02288 0.02307 Eigenvalues --- 0.02396 0.02448 0.02481 0.02493 0.03060 Eigenvalues --- 0.03411 0.04733 0.05446 0.06430 0.06796 Eigenvalues --- 0.07512 0.08301 0.09486 0.12643 0.13001 Eigenvalues --- 0.15680 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16015 0.16029 0.16060 Eigenvalues --- 0.16187 0.17010 0.19849 0.21623 0.22044 Eigenvalues --- 0.22157 0.22951 0.23161 0.23506 0.23672 Eigenvalues --- 0.23739 0.24008 0.24557 0.24868 0.24977 Eigenvalues --- 0.24990 0.24997 0.25070 0.25220 0.25742 Eigenvalues --- 0.25897 0.26314 0.26971 0.29042 0.31390 Eigenvalues --- 0.33533 0.34590 0.34850 0.35151 0.35190 Eigenvalues --- 0.35345 0.35523 0.35539 0.35562 0.35705 Eigenvalues --- 0.35712 0.35985 0.36036 0.36127 0.36671 Eigenvalues --- 0.38719 0.41011 0.41406 0.41521 0.42149 Eigenvalues --- 0.42359 0.43183 0.43645 0.44939 0.45182 Eigenvalues --- 0.45472 0.45933 0.46436 0.46724 0.47781 Eigenvalues --- 0.48414 0.48740 0.49683 0.50896 0.52565 Eigenvalues --- 0.52712 0.53276 0.53782 0.54332 0.55233 Eigenvalues --- 0.59496 0.64024 1.30721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.08899716D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32306 0.16533 0.25429 0.25732 Iteration 1 RMS(Cart)= 0.00487238 RMS(Int)= 0.00002193 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37668 0.00004 -0.00119 0.00192 0.00073 3.37741 R2 3.19329 0.00000 -0.00066 0.00086 0.00019 3.19349 R3 2.58023 -0.00007 0.00070 -0.00111 -0.00041 2.57982 R4 2.62700 -0.00023 -0.00212 0.00305 0.00093 2.62793 R5 1.82447 -0.00013 -0.00009 -0.00005 -0.00014 1.82433 R6 2.68254 0.00028 -0.00015 0.00066 0.00051 2.68305 R7 2.57690 0.00012 0.00030 -0.00028 0.00002 2.57692 R8 2.49775 -0.00039 0.00008 -0.00053 -0.00045 2.49730 R9 2.57456 -0.00033 -0.00070 0.00065 -0.00005 2.57451 R10 2.49524 -0.00005 -0.00001 -0.00004 -0.00006 2.49518 R11 2.55287 0.00016 -0.00025 0.00056 0.00031 2.55317 R12 2.73993 -0.00007 0.00074 -0.00126 -0.00052 2.73941 R13 2.54271 -0.00016 -0.00028 0.00019 -0.00009 2.54262 R14 2.52742 0.00028 0.00115 -0.00149 -0.00035 2.52707 R15 2.18430 0.00014 0.00019 -0.00021 -0.00002 2.18429 R16 2.04000 -0.00014 -0.00041 0.00031 -0.00010 2.03990 R17 2.03748 -0.00011 -0.00037 0.00034 -0.00003 2.03745 R18 2.94911 0.00005 0.00068 -0.00085 -0.00017 2.94894 R19 2.05211 -0.00006 -0.00014 0.00004 -0.00010 2.05200 R20 2.06124 -0.00002 -0.00023 0.00025 0.00002 2.06126 R21 2.96783 0.00044 0.00351 -0.00397 -0.00046 2.96737 R22 2.80573 0.00006 -0.00130 0.00223 0.00092 2.80666 R23 2.64724 -0.00004 -0.00033 0.00035 0.00002 2.64726 R24 2.63814 0.00056 0.00101 -0.00039 0.00061 2.63875 R25 2.61833 -0.00003 -0.00030 0.00037 0.00007 2.61840 R26 2.04345 -0.00005 -0.00041 0.00054 0.00012 2.04357 R27 2.63218 0.00025 0.00038 -0.00013 0.00025 2.63243 R28 2.61930 -0.00008 0.00032 -0.00058 -0.00026 2.61904 R29 2.05420 -0.00008 -0.00020 0.00013 -0.00008 2.05412 R30 2.57935 -0.00015 0.00082 -0.00152 -0.00070 2.57866 R31 2.60731 0.00010 0.00070 -0.00104 -0.00034 2.60698 R32 2.04720 -0.00007 -0.00013 0.00000 -0.00013 2.04707 R33 2.66178 -0.00014 -0.00032 0.00035 0.00003 2.66181 R34 2.03968 -0.00006 -0.00020 0.00015 -0.00005 2.03963 R35 2.78702 0.00011 0.00017 -0.00004 0.00013 2.78715 R36 2.65136 0.00006 0.00029 -0.00032 -0.00003 2.65133 R37 2.65250 0.00013 -0.00013 0.00045 0.00032 2.65282 R38 2.62127 -0.00003 0.00017 -0.00038 -0.00021 2.62106 R39 2.04580 -0.00012 -0.00054 0.00054 0.00001 2.04581 R40 2.64980 0.00009 -0.00001 0.00017 0.00016 2.64995 R41 2.04562 -0.00008 -0.00038 0.00037 -0.00000 2.04562 R42 2.65160 0.00003 0.00010 -0.00006 0.00004 2.65164 R43 2.70245 -0.00012 -0.00015 -0.00002 -0.00017 2.70228 R44 2.61966 -0.00011 0.00008 -0.00034 -0.00027 2.61939 R45 2.04594 -0.00007 -0.00038 0.00040 0.00002 2.04596 R46 2.04424 -0.00007 -0.00021 0.00013 -0.00008 2.04416 A1 1.55119 0.00004 0.00057 -0.00097 -0.00039 1.55080 A2 1.92144 0.00000 0.00003 -0.00013 -0.00009 1.92134 A3 1.79668 -0.00048 -0.00222 0.00204 -0.00018 1.79650 A4 1.79359 -0.00054 -0.00214 0.00169 -0.00045 1.79314 A5 1.90783 0.00027 0.00115 -0.00097 0.00018 1.90801 A6 2.11594 -0.00023 -0.00020 -0.00027 -0.00047 2.11546 A7 2.25937 -0.00004 -0.00094 0.00123 0.00029 2.25966 A8 1.96778 0.00006 0.00021 -0.00037 -0.00016 1.96762 A9 2.00191 0.00061 0.00259 -0.00214 0.00045 2.00236 A10 2.15498 -0.00029 -0.00137 0.00127 -0.00010 2.15488 A11 2.12626 -0.00032 -0.00121 0.00087 -0.00034 2.12592 A12 1.92476 0.00014 0.00062 -0.00062 0.00000 1.92476 A13 2.21278 -0.00008 -0.00013 0.00004 -0.00009 2.21268 A14 2.14565 -0.00006 -0.00050 0.00059 0.00009 2.14574 A15 1.96997 -0.00014 -0.00031 -0.00001 -0.00031 1.96966 A16 1.87783 0.00004 -0.00009 0.00066 0.00056 1.87839 A17 1.90060 0.00001 -0.00047 0.00018 -0.00029 1.90032 A18 1.92570 0.00006 0.00066 -0.00040 0.00025 1.92595 A19 1.87926 0.00009 0.00056 -0.00068 -0.00012 1.87914 A20 1.90998 -0.00006 -0.00039 0.00028 -0.00011 1.90987 A21 1.82923 -0.00010 -0.00065 -0.00013 -0.00079 1.82844 A22 1.95464 0.00008 -0.00001 0.00037 0.00036 1.95500 A23 1.94918 -0.00005 0.00073 -0.00207 -0.00134 1.94784 A24 1.94793 0.00009 -0.00034 0.00180 0.00146 1.94939 A25 1.92597 -0.00002 -0.00146 0.00220 0.00074 1.92671 A26 1.85872 -0.00001 0.00164 -0.00203 -0.00039 1.85833 A27 2.09719 -0.00019 -0.00256 0.00288 0.00032 2.09751 A28 2.13596 0.00037 0.00255 -0.00227 0.00029 2.13625 A29 2.04932 -0.00018 0.00004 -0.00061 -0.00058 2.04874 A30 2.07333 0.00020 0.00088 -0.00077 0.00011 2.07344 A31 2.14289 -0.00005 -0.00133 0.00184 0.00052 2.14341 A32 2.06565 -0.00014 0.00064 -0.00133 -0.00068 2.06497 A33 2.05761 -0.00005 -0.00003 -0.00016 -0.00019 2.05742 A34 2.08454 0.00014 0.00070 -0.00064 0.00007 2.08461 A35 2.14014 -0.00009 -0.00073 0.00088 0.00015 2.14029 A36 2.06490 -0.00002 0.00036 -0.00055 -0.00019 2.06471 A37 2.07421 -0.00003 -0.00074 0.00100 0.00025 2.07446 A38 2.14290 0.00005 0.00041 -0.00049 -0.00008 2.14282 A39 2.07893 0.00013 0.00015 -0.00008 0.00007 2.07900 A40 2.04479 0.00034 0.00200 -0.00191 0.00010 2.04489 A41 2.08068 -0.00031 -0.00141 0.00074 -0.00066 2.08002 A42 2.15698 -0.00004 -0.00076 0.00128 0.00052 2.15751 A43 2.24030 0.00013 0.00147 -0.00206 -0.00059 2.23971 A44 2.03757 -0.00003 -0.00009 0.00027 0.00018 2.03775 A45 2.00531 -0.00010 -0.00138 0.00178 0.00040 2.00571 A46 1.95861 -0.00005 -0.00026 0.00044 0.00019 1.95879 A47 2.19554 0.00012 0.00085 -0.00105 -0.00021 2.19533 A48 2.12794 -0.00007 -0.00056 0.00063 0.00007 2.12801 A49 1.95426 0.00002 -0.00000 0.00013 0.00014 1.95441 A50 2.09760 -0.00003 -0.00068 0.00086 0.00018 2.09779 A51 2.23129 0.00001 0.00065 -0.00101 -0.00035 2.23094 A52 1.99288 -0.00007 -0.00058 0.00078 0.00020 1.99308 A53 2.10589 0.00007 0.00022 -0.00009 0.00013 2.10602 A54 2.18434 -0.00000 0.00035 -0.00066 -0.00031 2.18402 A55 2.11982 -0.00007 -0.00055 0.00050 -0.00005 2.11977 A56 2.08648 0.00005 0.00019 -0.00009 0.00010 2.08658 A57 2.07688 0.00002 0.00036 -0.00041 -0.00004 2.07684 A58 2.10718 -0.00005 -0.00017 0.00014 -0.00003 2.10715 A59 2.10846 0.00004 0.00008 0.00004 0.00012 2.10858 A60 2.06751 0.00001 0.00009 -0.00018 -0.00009 2.06742 A61 2.09102 -0.00003 -0.00044 0.00051 0.00006 2.09108 A62 2.09822 -0.00002 0.00003 -0.00018 -0.00015 2.09807 A63 2.09395 0.00005 0.00042 -0.00033 0.00009 2.09404 A64 2.09304 0.00010 0.00076 -0.00076 -0.00000 2.09304 A65 2.09397 0.00020 -0.00019 0.00040 0.00021 2.09418 A66 2.09617 -0.00030 -0.00056 0.00036 -0.00020 2.09597 A67 2.09169 -0.00009 -0.00049 0.00043 -0.00005 2.09164 A68 2.09305 0.00007 0.00048 -0.00039 0.00009 2.09314 A69 2.09844 0.00002 0.00000 -0.00004 -0.00004 2.09841 A70 2.10655 0.00004 -0.00002 0.00008 0.00006 2.10662 A71 2.08275 0.00003 0.00053 -0.00057 -0.00004 2.08271 A72 2.09388 -0.00007 -0.00051 0.00048 -0.00003 2.09385 A73 3.15572 -0.00129 -0.01087 -0.00589 -0.01677 3.13896 A74 3.14153 -0.00000 -0.00002 0.00054 0.00052 3.14205 D1 -0.00385 -0.00017 -0.00096 -0.00345 -0.00441 -0.00825 D2 3.08781 -0.00009 -0.00032 -0.00295 -0.00327 3.08454 D3 -0.00244 0.00015 0.00038 0.00399 0.00437 0.00193 D4 3.13177 0.00005 0.00025 0.00141 0.00167 3.13344 D5 -2.82433 -0.00002 -0.01166 0.01955 0.00790 -2.81643 D6 -0.70954 0.00007 -0.01248 0.02185 0.00937 -0.70017 D7 1.37348 0.00008 -0.00989 0.01809 0.00820 1.38168 D8 0.00334 -0.00005 -0.00019 -0.00067 -0.00085 0.00248 D9 3.13672 0.00002 0.00054 -0.00039 0.00015 3.13687 D10 -0.00301 0.00002 0.00004 0.00013 0.00017 -0.00284 D11 3.13927 0.00004 0.00129 -0.00090 0.00039 3.13966 D12 0.00019 -0.00004 -0.00021 -0.00075 -0.00096 -0.00077 D13 -3.13183 -0.00003 -0.00065 0.00019 -0.00047 -3.13230 D14 -0.00222 0.00006 0.00024 0.00089 0.00114 -0.00108 D15 -3.13576 -0.00001 -0.00047 0.00062 0.00015 -3.13561 D16 0.00189 0.00001 0.00011 0.00040 0.00051 0.00240 D17 -3.14036 -0.00000 -0.00108 0.00138 0.00031 -3.14006 D18 3.13289 0.00000 0.00061 -0.00065 -0.00004 3.13285 D19 -0.00936 -0.00001 -0.00058 0.00033 -0.00025 -0.00961 D20 1.76829 -0.00002 0.00358 -0.00571 -0.00213 1.76616 D21 -0.36039 -0.00003 0.00301 -0.00565 -0.00264 -0.36303 D22 -2.42895 0.00000 0.00378 -0.00644 -0.00267 -2.43162 D23 -1.36161 -0.00001 0.00302 -0.00454 -0.00152 -1.36314 D24 2.79289 -0.00002 0.00245 -0.00448 -0.00204 2.79085 D25 0.72433 0.00002 0.00322 -0.00528 -0.00206 0.72227 D26 0.00942 0.00013 0.00130 0.00190 0.00320 0.01261 D27 -3.08445 0.00005 0.00064 0.00148 0.00212 -3.08234 D28 -0.01152 -0.00001 -0.00102 0.00119 0.00017 -0.01136 D29 -3.14051 -0.00004 -0.00058 -0.00042 -0.00099 -3.14151 D30 1.13156 0.00010 0.00202 0.00263 0.00465 1.13621 D31 -0.98764 0.00001 0.00262 0.00128 0.00390 -0.98374 D32 -3.05076 -0.00002 0.00173 0.00125 0.00298 -3.04778 D33 -3.05011 0.00009 0.00215 0.00318 0.00534 -3.04478 D34 1.11387 0.00001 0.00276 0.00183 0.00459 1.11845 D35 -0.94926 -0.00003 0.00187 0.00180 0.00367 -0.94559 D36 -0.96666 0.00011 0.00241 0.00287 0.00528 -0.96138 D37 -3.08586 0.00003 0.00301 0.00151 0.00453 -3.08134 D38 1.13420 -0.00001 0.00213 0.00149 0.00361 1.13781 D39 -0.02933 -0.00000 -0.00264 0.00196 -0.00068 -0.03001 D40 -3.12905 -0.00001 -0.00372 0.00196 -0.00176 -3.13081 D41 2.01544 -0.00001 -0.00369 0.00321 -0.00048 2.01496 D42 -1.08428 -0.00002 -0.00477 0.00321 -0.00156 -1.08584 D43 -2.16478 0.00001 -0.00463 0.00564 0.00102 -2.16376 D44 1.01869 0.00000 -0.00570 0.00564 -0.00006 1.01862 D45 0.10377 -0.00012 0.00138 -0.00609 -0.00471 0.09906 D46 -3.03419 -0.00011 -0.00011 -0.00365 -0.00377 -3.03795 D47 -1.92349 0.00004 0.00266 -0.00604 -0.00338 -1.92686 D48 1.22174 0.00005 0.00117 -0.00360 -0.00244 1.21931 D49 2.24266 -0.00006 0.00289 -0.00822 -0.00533 2.23733 D50 -0.89530 -0.00004 0.00140 -0.00579 -0.00439 -0.89968 D51 -3.11867 -0.00001 -0.00071 0.00040 -0.00032 -3.11899 D52 -0.03301 0.00002 0.00351 -0.00504 -0.00153 -0.03454 D53 -0.01691 0.00001 0.00037 0.00036 0.00072 -0.01619 D54 3.06874 0.00004 0.00459 -0.00508 -0.00048 3.06826 D55 0.05785 0.00009 0.00497 -0.00428 0.00068 0.05853 D56 -3.12529 -0.00002 0.00061 -0.00100 -0.00040 -3.12569 D57 -3.04296 0.00009 0.00398 -0.00436 -0.00039 -3.04335 D58 0.05708 -0.00003 -0.00038 -0.00109 -0.00147 0.05561 D59 3.13998 0.00002 0.00045 -0.00073 -0.00029 3.13969 D60 -0.04720 -0.00000 -0.00088 0.00123 0.00035 -0.04685 D61 0.05182 -0.00001 -0.00353 0.00436 0.00083 0.05265 D62 -3.13535 -0.00003 -0.00486 0.00632 0.00146 -3.13389 D63 -3.11502 -0.00001 -0.00004 -0.00005 -0.00009 -3.11511 D64 0.07735 -0.00001 -0.00072 0.00090 0.00018 0.07753 D65 0.07283 0.00001 0.00132 -0.00206 -0.00073 0.07210 D66 -3.01798 0.00001 0.00065 -0.00110 -0.00046 -3.01844 D67 -0.03270 -0.00003 -0.00127 0.00129 0.00002 -0.03268 D68 3.05599 -0.00003 -0.00060 0.00034 -0.00026 3.05573 D69 3.06733 -0.00007 -0.00351 0.00354 0.00002 3.06735 D70 -0.03191 0.00004 0.00084 0.00026 0.00110 -0.03081 D71 0.06357 -0.00008 -0.00212 0.00129 -0.00083 0.06274 D72 -3.13250 0.00001 -0.00141 0.00182 0.00041 -3.13209 D73 -3.08161 -0.00009 -0.00065 -0.00110 -0.00176 -3.08336 D74 0.00551 -0.00000 0.00006 -0.00057 -0.00051 0.00500 D75 0.00847 -0.00012 0.00026 -0.00390 -0.00364 0.00483 D76 3.13680 -0.00009 -0.00020 -0.00221 -0.00241 3.13439 D77 -3.12504 -0.00001 0.00041 -0.00109 -0.00068 -3.12572 D78 0.00329 0.00002 -0.00006 0.00061 0.00054 0.00383 D79 -3.01911 0.00000 0.00286 -0.00491 -0.00204 -3.02115 D80 0.12136 -0.00001 0.00228 -0.00415 -0.00187 0.11949 D81 0.13654 -0.00003 0.00337 -0.00671 -0.00334 0.13320 D82 -3.00617 -0.00003 0.00279 -0.00595 -0.00317 -3.00934 D83 -3.14047 -0.00001 -0.00090 0.00120 0.00030 -3.14017 D84 0.01012 -0.00001 -0.00101 0.00123 0.00022 0.01034 D85 0.00224 0.00000 -0.00032 0.00045 0.00013 0.00237 D86 -3.13036 -0.00000 -0.00043 0.00047 0.00005 -3.13031 D87 3.13939 0.00001 0.00080 -0.00100 -0.00019 3.13920 D88 0.00023 0.00001 0.00102 -0.00131 -0.00029 -0.00006 D89 -0.00330 0.00000 0.00024 -0.00026 -0.00002 -0.00332 D90 3.14072 0.00000 0.00045 -0.00057 -0.00012 3.14060 D91 -0.00002 -0.00000 0.00012 -0.00020 -0.00007 -0.00009 D92 -3.13898 -0.00000 0.00012 -0.00027 -0.00014 -3.13913 D93 3.13279 0.00000 0.00023 -0.00022 0.00001 3.13279 D94 -0.00618 0.00000 0.00023 -0.00029 -0.00006 -0.00624 D95 -0.00120 -0.00000 0.00016 -0.00024 -0.00008 -0.00128 D96 3.14111 -0.00000 0.00031 -0.00054 -0.00023 3.14089 D97 3.13777 0.00000 0.00016 -0.00017 -0.00001 3.13776 D98 -0.00310 0.00000 0.00031 -0.00047 -0.00016 -0.00326 D99 0.00016 0.00000 -0.00024 0.00043 0.00019 0.00034 D100 3.14137 0.00000 -0.00023 0.00034 0.00011 3.14148 D101 3.14102 0.00000 -0.00039 0.00072 0.00033 3.14136 D102 -0.00095 0.00000 -0.00039 0.00064 0.00025 -0.00070 D103 0.00212 -0.00000 0.00004 -0.00017 -0.00013 0.00198 D104 3.14127 -0.00000 -0.00018 0.00014 -0.00004 3.14123 D105 -3.13910 -0.00000 0.00003 -0.00008 -0.00005 -3.13915 D106 0.00006 -0.00000 -0.00019 0.00023 0.00004 0.00010 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.030554 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-1.324050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109470 5.340939 7.710861 2 9 0 -0.409428 7.461721 1.439124 3 9 0 2.940970 10.182050 4.788474 4 8 0 2.678224 5.923767 5.020039 5 1 0 1.741057 5.730882 4.891601 6 7 0 5.300152 6.035291 1.671500 7 7 0 4.964780 8.104976 2.516013 8 7 0 4.775527 7.160425 3.479376 9 7 0 1.865400 7.726288 8.747562 10 7 0 -0.032277 9.136120 15.990001 11 6 0 5.275274 7.381565 1.455962 12 6 0 4.979825 5.934436 2.949629 13 6 0 4.400074 7.529770 4.829950 14 6 0 2.879062 7.326205 5.113290 15 6 0 1.987324 8.117705 4.091497 16 6 0 1.151298 7.427532 3.204277 17 6 0 0.397070 8.153344 2.296413 18 6 0 0.394570 9.546024 2.265516 19 6 0 1.245840 10.223790 3.123879 20 6 0 2.022273 9.509915 3.989659 21 6 0 2.530690 7.839966 6.462573 22 6 0 2.166838 7.122717 7.583434 23 6 0 1.692958 5.504781 9.340432 24 6 0 1.608953 6.855846 9.729828 25 6 0 1.258372 7.329289 11.081962 26 6 0 1.126094 6.438785 12.158056 27 6 0 0.794174 6.900246 13.423233 28 6 0 0.587812 8.271277 13.633269 29 6 0 0.719200 9.170718 12.564308 30 6 0 1.052327 8.700059 11.303814 31 6 0 0.244616 8.751085 14.935902 32 1 0 5.496254 7.835862 0.502004 33 1 0 4.885969 5.025445 3.521801 34 1 0 1.106342 6.347911 3.161319 35 1 0 -0.305301 10.054929 1.607678 36 1 0 2.557905 8.914479 6.597244 37 1 0 1.517251 4.629131 9.946495 38 1 0 1.288587 5.377078 12.022451 39 1 0 0.696546 6.205956 14.247992 40 1 0 0.559786 10.229265 12.726347 41 1 0 1.153819 9.391585 10.478215 42 1 0 4.675220 8.570170 4.974801 43 1 0 4.954102 6.906673 5.533217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083590 0.000000 3 F 5.715601 5.462921 0.000000 4 O 2.811350 4.972107 4.272661 0.000000 5 H 2.869844 4.420406 4.611217 0.965392 0.000000 6 N 6.865600 5.889653 5.698849 4.254370 4.809249 7 N 6.540577 5.518658 3.684308 4.031893 4.655334 8 N 5.322016 5.580069 3.769556 2.881258 3.639503 9 N 2.612319 7.658858 4.781422 4.219501 4.343448 10 N 9.355995 14.651753 11.636511 11.747599 11.743714 11 C 7.301385 5.685293 4.939365 4.644620 5.197986 12 C 5.591110 5.801575 5.057717 3.095817 3.781839 13 C 4.282230 5.885036 3.027423 2.362234 3.210945 14 C 3.358709 4.932751 2.874925 1.419811 1.972119 15 C 4.563458 3.634532 2.378389 2.480503 2.529375 16 C 5.057792 2.356439 3.646913 2.808879 2.464447 17 C 6.337048 1.365184 4.098468 4.194379 3.796001 18 C 7.090514 2.381943 3.640604 5.091484 4.823345 19 C 6.754886 3.634190 2.376149 4.912977 4.853483 20 C 5.588856 4.075966 1.390638 3.788457 3.895340 21 C 2.825028 5.832873 2.907971 2.403016 2.745853 22 C 1.787250 6.671178 4.215520 2.875758 3.060140 23 C 1.689920 8.407159 6.644901 4.451077 4.454832 24 C 2.573265 8.554340 6.103678 4.918762 4.969048 25 C 4.005275 9.786901 7.111778 6.382662 6.411588 26 C 4.685066 10.876569 8.462657 7.322953 7.326710 27 C 6.065694 12.057478 9.483567 8.666996 8.663298 28 C 6.780652 12.261608 9.349803 9.168879 9.176074 29 C 6.336877 11.312126 8.150010 8.443722 8.470365 30 C 5.030959 10.048996 6.943553 7.059543 7.099776 31 C 8.204146 13.573992 10.596617 10.594362 10.594760 32 H 8.346411 5.991265 5.514336 5.657742 6.148253 33 H 5.035544 6.189848 5.654914 2.815287 3.502065 34 H 4.766402 2.550311 4.551276 2.470941 1.943570 35 H 8.080944 2.600765 4.546636 6.132873 5.802509 36 H 3.769805 6.125503 2.241679 3.383254 3.702938 37 H 2.419804 9.171206 7.711490 5.224357 5.178406 38 H 4.389188 10.919515 8.840167 7.159869 7.153945 39 H 6.743789 12.917710 10.503773 9.442552 9.426491 40 H 7.173030 11.661907 8.287467 9.078120 9.111207 41 H 4.997925 9.374075 6.015971 6.643888 6.704912 42 H 4.949447 6.291528 2.374973 3.315643 4.083844 43 H 3.909679 6.770313 3.916049 2.531616 3.481065 6 7 8 9 10 6 N 0.000000 7 N 2.260370 0.000000 8 N 2.193074 1.362374 0.000000 9 N 8.045350 6.970062 6.045066 0.000000 10 N 15.590684 14.407713 13.547475 7.618512 0.000000 11 C 1.363646 1.320392 2.095913 8.056892 15.571989 12 C 1.321512 2.213480 1.351080 6.821027 14.332594 13 C 3.608244 2.450319 1.449632 4.670211 12.114983 14 C 4.401597 3.420900 2.508733 3.794141 11.404145 15 C 4.600833 3.368613 3.010839 4.674079 12.111580 16 C 4.636888 3.933863 3.644456 5.597071 12.953565 17 C 5.377442 4.573241 4.642863 6.629909 13.735521 18 C 6.061587 4.798561 5.133938 6.891422 13.737238 19 C 6.007527 4.323123 4.687140 6.184430 12.975118 20 C 5.309555 3.578245 3.655257 5.083657 12.180685 21 C 5.820752 4.644391 3.794804 2.382584 9.950914 22 C 6.778726 5.871292 4.863124 1.345495 8.919656 23 C 8.491514 8.002408 6.826080 2.305716 7.770446 24 C 8.901400 8.053635 7.013424 1.337266 6.861708 25 C 10.323140 9.365610 8.378437 2.444487 5.386952 26 C 11.293956 10.510980 9.442384 3.719638 4.827135 27 C 12.615673 11.739369 10.714437 4.867419 3.502920 28 C 13.049510 11.949012 11.039587 5.079308 2.585856 29 C 12.225764 10.960337 10.150422 4.238833 3.507319 30 C 10.859396 9.637783 8.800825 2.853724 4.829789 31 C 14.452625 13.302296 12.422212 6.478635 1.155874 32 H 2.155977 2.100266 3.136943 9.010235 16.496466 33 H 2.148243 3.240575 2.138255 6.612637 14.019372 34 H 4.461540 4.288502 3.771507 5.803637 13.177467 35 H 6.898020 5.692201 6.139725 7.817445 14.414227 36 H 6.330293 4.806745 4.208997 2.552494 9.745873 37 H 9.206691 8.898259 7.671208 3.339316 7.696619 38 H 11.120616 10.551218 9.398043 4.071412 5.622857 39 H 13.393673 12.627883 11.554748 5.825149 3.485920 40 H 12.738530 11.321109 10.615871 4.878550 3.492412 41 H 10.296360 8.920508 8.190152 2.504939 5.643746 42 H 4.210458 2.519106 2.057605 4.779220 11.992308 43 H 3.973905 3.246470 2.077148 4.532534 11.797404 11 12 13 14 15 11 C 0.000000 12 C 2.100598 0.000000 13 C 3.488802 2.533143 0.000000 14 C 4.372751 3.321394 1.560512 0.000000 15 C 4.277681 3.876285 2.590819 1.570265 0.000000 16 C 4.479497 4.117256 3.634255 2.576774 1.400870 17 C 5.009878 5.133409 4.778252 3.844378 2.398438 18 C 5.400142 5.876745 5.165817 4.382934 2.812679 19 C 5.205433 5.689601 4.485266 3.875715 2.433449 20 C 4.640206 4.755295 3.206400 2.601004 1.396367 21 C 5.727917 4.687226 2.501255 1.485220 2.448344 22 C 6.875703 5.549510 3.568572 2.578814 3.635362 23 C 8.861161 7.199338 5.636799 4.753226 5.870720 24 C 9.065051 7.627770 5.679202 4.811116 5.790185 25 C 10.430633 9.051501 6.999867 6.184795 7.072452 26 C 11.516916 9.995036 8.100020 7.313627 8.284315 27 C 12.787787 11.320285 9.340413 8.578073 9.486154 28 C 13.078635 11.785193 9.621933 8.873163 9.645083 29 C 12.138955 11.003113 8.721343 7.974014 8.631657 30 C 10.795920 9.636717 7.381591 6.599016 7.295949 31 C 14.453093 13.191909 10.994986 10.269094 11.001788 32 H 1.079470 3.142131 4.475090 5.326670 5.027572 33 H 3.157618 1.078172 2.866879 3.442965 4.276536 34 H 4.621329 3.901237 3.876828 2.812434 2.184842 35 H 6.189727 6.834607 6.236988 5.465841 3.895937 36 H 6.013876 5.296362 2.904192 2.197243 2.690573 37 H 9.684409 7.915136 6.550069 5.699877 6.831700 38 H 11.470062 9.810810 8.126961 7.352905 8.420173 39 H 13.637552 12.086075 10.206278 9.458388 10.415147 40 H 12.544592 11.557098 9.186303 8.471448 9.003177 41 H 10.120653 9.125229 6.775501 6.002056 6.565643 42 H 3.762323 3.337844 1.085872 2.189249 2.865263 43 H 4.117364 2.760586 1.090772 2.158272 3.513820 16 17 18 19 20 16 C 0.000000 17 C 1.385598 0.000000 18 C 2.437605 1.393024 0.000000 19 C 2.799011 2.385761 1.385935 0.000000 20 C 2.389925 2.710840 2.371369 1.364566 0.000000 21 C 3.562207 4.691208 5.008885 4.298876 3.026966 22 C 4.505691 5.669820 6.106849 5.509312 4.316808 23 C 6.453120 7.636257 8.250569 7.817576 6.691810 24 C 6.566513 7.642501 8.026689 7.423844 6.337543 25 C 7.879025 8.866047 9.131801 8.468139 7.459185 26 C 9.008242 10.036095 10.394826 9.795762 8.772553 27 C 10.238780 11.204199 11.474078 10.831742 9.864629 28 C 10.478229 11.339074 11.440634 10.709462 9.828077 29 C 9.530770 10.323201 10.310740 9.513569 8.679727 30 C 8.199489 9.047736 9.101600 8.322892 7.422501 31 C 11.840815 12.654534 12.696184 11.945509 11.115580 32 H 5.132997 5.415014 5.662315 5.535563 5.199494 33 H 4.451809 5.606740 6.495117 6.358590 5.341359 34 H 1.081410 2.123845 3.396617 3.878569 3.394606 35 H 3.402062 2.140959 1.086994 2.175642 3.374682 36 H 3.962547 4.872955 4.882903 3.937013 2.727810 37 H 7.309068 8.496978 9.188780 8.827341 7.717577 38 H 9.054468 10.153732 10.647871 10.132967 9.063354 39 H 11.120372 12.112896 12.442948 11.840211 10.858503 40 H 9.943310 10.635763 10.484421 9.626946 8.887409 41 H 7.534433 8.309500 8.249165 7.401843 6.547486 42 H 4.105898 5.064590 5.159116 4.233323 2.981904 43 H 4.489607 5.726922 6.199466 5.528055 4.213676 21 22 23 24 25 21 C 0.000000 22 C 1.379552 0.000000 23 C 3.799600 2.435020 0.000000 24 C 3.534550 2.233711 1.408569 0.000000 25 C 4.818541 3.620453 2.559419 1.474897 0.000000 26 C 6.031146 4.741105 3.022037 2.510654 1.403023 27 C 7.235285 6.003078 4.407312 3.782469 2.425099 28 C 7.441752 6.357123 5.225256 4.275865 2.801099 29 C 6.502581 5.576654 4.978020 3.766240 2.424648 30 C 5.134484 4.191821 3.804613 2.487646 1.403810 31 C 8.823467 7.772085 6.629139 5.705835 4.231083 32 H 6.657550 7.857496 9.900344 10.061028 11.408409 33 H 4.702872 5.318748 6.654438 7.254571 8.696159 34 H 3.892721 4.613033 6.263898 6.607263 7.982656 35 H 6.043088 7.100634 9.191973 8.936880 9.981796 36 H 1.083262 2.082287 4.460858 3.866725 4.930954 37 H 4.845021 3.496282 1.079327 2.239110 2.940605 38 H 6.206519 4.850098 2.715336 2.746909 2.167154 39 H 8.163750 6.886112 5.056543 4.654959 3.406064 40 H 6.987709 6.219551 5.921930 4.632475 3.406154 41 H 4.519809 3.814935 4.085642 2.682760 2.151397 42 H 2.710290 3.897700 6.111401 5.911952 7.107183 43 H 2.758200 3.466830 5.205309 5.366950 6.680239 26 27 28 29 30 26 C 0.000000 27 C 1.387007 0.000000 28 C 2.413302 1.402294 0.000000 29 C 2.791784 2.428666 1.403187 0.000000 30 C 2.418373 2.792473 2.413708 1.386124 0.000000 31 C 3.720237 2.452711 1.429984 2.454747 3.721165 32 H 12.526519 13.781985 14.025424 13.042288 11.712149 33 H 9.524657 10.876397 11.456498 10.784812 9.421216 34 H 8.997218 10.281507 10.659734 9.825188 8.475596 35 H 11.244371 12.278770 12.189909 11.039890 9.884021 36 H 6.253141 7.332258 7.334890 6.249187 4.946164 37 H 2.884243 4.215271 5.265110 5.302437 4.316355 38 H 1.082596 2.127598 3.385588 3.874211 3.407999 39 H 2.146288 1.082496 2.157605 3.409563 3.874960 40 H 3.874454 3.409246 2.158010 1.082678 2.145849 41 H 3.397303 3.874177 3.395559 2.142303 1.081722 42 H 8.290853 9.446013 9.579420 8.579706 7.293738 43 H 7.665576 8.919495 9.302552 8.514490 7.193043 31 32 33 34 35 31 C 0.000000 32 H 15.386838 0.000000 33 H 12.872617 4.170140 0.000000 34 H 12.048179 5.343902 4.020503 0.000000 35 H 13.403133 6.309106 7.477223 4.260108 0.000000 36 H 8.655127 6.851954 5.477483 4.527681 5.864669 37 H 6.595778 10.738436 7.265123 7.011538 10.114190 38 H 4.578427 12.508828 9.237199 8.916018 11.527804 39 H 2.674910 14.650802 11.575666 11.095152 13.251257 40 H 2.677029 13.398943 11.424503 10.336991 11.153634 41 H 4.594330 10.990988 9.021298 7.924845 9.014182 42 H 10.903509 4.606433 3.836756 4.578651 6.192545 43 H 10.676685 5.144943 2.754896 4.554490 7.278922 36 37 38 39 40 36 H 0.000000 37 H 5.537567 0.000000 38 H 6.599791 2.218402 0.000000 39 H 8.326746 4.654332 2.447567 0.000000 40 H 6.579289 6.325015 4.956847 4.303617 0.000000 41 H 4.154638 4.805807 4.303382 4.956667 2.471574 42 H 2.689589 7.086768 8.445974 10.363948 8.931733 43 H 3.302303 6.039550 7.608273 9.724458 9.060395 41 42 43 41 H 0.000000 42 H 6.585024 0.000000 43 H 6.713415 1.776746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3070394 0.0580157 0.0548001 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 2788.4184554811 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.64D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.001237 -0.000890 0.000252 Rot= 1.000000 -0.000004 -0.000021 -0.000099 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3519 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2857 1272. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392069 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025209 0.000115678 0.000246901 2 9 -0.000038292 -0.000090876 -0.000003920 3 9 -0.000236190 -0.000146318 -0.000376311 4 8 -0.000084959 -0.000247004 0.000062927 5 1 0.000087170 -0.000006642 -0.000060612 6 7 0.000099982 -0.000390847 -0.000274211 7 7 0.000003400 0.000299466 0.000101797 8 7 0.000060241 0.000044488 -0.000420545 9 7 0.000086114 0.000053692 -0.000448149 10 7 -0.000059737 0.000135214 0.000114299 11 6 -0.000135887 -0.000106269 0.000485696 12 6 -0.000015420 0.000130793 -0.000064514 13 6 -0.000059902 0.000064947 0.000182534 14 6 -0.000043366 -0.000035615 0.000192121 15 6 -0.000176152 -0.000011713 -0.000147144 16 6 0.000147441 0.000175638 -0.000043934 17 6 -0.000031380 -0.000224230 -0.000218426 18 6 -0.000013131 0.000226000 0.000064998 19 6 0.000006646 0.000055978 -0.000022113 20 6 0.000299228 0.000346765 0.000483786 21 6 0.000161114 -0.000065312 -0.000321532 22 6 -0.000057632 -0.000000004 0.000114578 23 6 -0.000085883 0.000079860 -0.000047062 24 6 0.000014369 -0.000352035 0.000364787 25 6 -0.000045423 0.000141426 0.000024775 26 6 0.000038550 -0.000186369 -0.000040328 27 6 -0.000037647 -0.000054748 0.000251073 28 6 -0.000012036 0.000025771 -0.000083834 29 6 -0.000034294 0.000188373 0.000040979 30 6 0.000053144 -0.000060293 -0.000080558 31 6 0.000105396 -0.000255111 -0.000133707 32 1 -0.000031469 -0.000049414 0.000080794 33 1 0.000032818 0.000092977 -0.000023917 34 1 -0.000077540 0.000075067 0.000031011 35 1 -0.000009261 -0.000085148 0.000023699 36 1 0.000011592 -0.000013585 0.000029040 37 1 0.000011123 0.000014655 -0.000062614 38 1 -0.000038366 0.000122873 0.000027670 39 1 0.000010012 0.000043568 -0.000067473 40 1 0.000019972 -0.000077591 -0.000029459 41 1 -0.000020641 -0.000002519 0.000048434 42 1 0.000071536 -0.000016244 0.000016842 43 1 -0.000000452 0.000044658 -0.000018383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485696 RMS 0.000153100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443237 RMS 0.000101557 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.35D-05 DEPred=-1.32D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 3.5676D-01 9.2878D-02 Trust test= 1.02D+00 RLast= 3.10D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00264 0.00493 0.00813 0.01039 0.01084 Eigenvalues --- 0.01151 0.01458 0.01511 0.01610 0.01688 Eigenvalues --- 0.01745 0.01756 0.01778 0.01973 0.02050 Eigenvalues --- 0.02055 0.02115 0.02117 0.02121 0.02140 Eigenvalues --- 0.02156 0.02157 0.02180 0.02189 0.02192 Eigenvalues --- 0.02209 0.02249 0.02262 0.02287 0.02308 Eigenvalues --- 0.02397 0.02449 0.02481 0.02505 0.03261 Eigenvalues --- 0.03648 0.04740 0.05448 0.06764 0.07028 Eigenvalues --- 0.07656 0.08635 0.09491 0.12810 0.13139 Eigenvalues --- 0.15747 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16014 0.16052 0.16088 Eigenvalues --- 0.16168 0.17155 0.20241 0.22042 0.22106 Eigenvalues --- 0.22592 0.22991 0.23216 0.23545 0.23677 Eigenvalues --- 0.23819 0.24089 0.24736 0.24871 0.24978 Eigenvalues --- 0.24997 0.25021 0.25190 0.25438 0.25792 Eigenvalues --- 0.26015 0.26154 0.27011 0.29522 0.33429 Eigenvalues --- 0.33645 0.34591 0.34807 0.35157 0.35189 Eigenvalues --- 0.35330 0.35527 0.35546 0.35648 0.35702 Eigenvalues --- 0.35770 0.36028 0.36040 0.36165 0.36890 Eigenvalues --- 0.38595 0.41008 0.41143 0.41447 0.42197 Eigenvalues --- 0.42392 0.43170 0.43956 0.45171 0.45293 Eigenvalues --- 0.45706 0.46268 0.46453 0.47048 0.47791 Eigenvalues --- 0.48499 0.48657 0.50034 0.51174 0.51812 Eigenvalues --- 0.52693 0.53265 0.54202 0.54691 0.55476 Eigenvalues --- 0.59548 0.63529 1.30861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.48547176D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89114 0.01487 0.04613 0.07427 -0.02641 Iteration 1 RMS(Cart)= 0.00359159 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37741 -0.00006 -0.00022 0.00008 -0.00014 3.37727 R2 3.19349 -0.00007 -0.00012 0.00027 0.00015 3.19364 R3 2.57982 0.00007 0.00016 -0.00025 -0.00009 2.57973 R4 2.62793 -0.00044 -0.00012 -0.00117 -0.00129 2.62664 R5 1.82433 -0.00008 0.00002 -0.00009 -0.00008 1.82425 R6 2.68305 0.00025 -0.00014 0.00061 0.00047 2.68352 R7 2.57692 0.00009 -0.00000 0.00015 0.00015 2.57707 R8 2.49730 -0.00011 0.00006 -0.00011 -0.00005 2.49725 R9 2.57451 -0.00023 -0.00006 -0.00014 -0.00020 2.57431 R10 2.49518 -0.00001 0.00002 -0.00005 -0.00004 2.49514 R11 2.55317 0.00002 -0.00005 0.00005 -0.00001 2.55316 R12 2.73941 0.00010 0.00013 0.00006 0.00019 2.73960 R13 2.54262 -0.00010 0.00006 -0.00037 -0.00031 2.54231 R14 2.52707 0.00042 0.00008 0.00067 0.00074 2.52781 R15 2.18429 0.00016 0.00001 0.00008 0.00009 2.18437 R16 2.03990 -0.00010 -0.00000 -0.00016 -0.00017 2.03973 R17 2.03745 -0.00009 -0.00002 -0.00015 -0.00017 2.03728 R18 2.94894 0.00003 0.00007 0.00002 0.00008 2.94903 R19 2.05200 0.00000 0.00001 0.00001 0.00002 2.05202 R20 2.06126 -0.00004 -0.00000 -0.00007 -0.00007 2.06119 R21 2.96737 0.00036 0.00015 0.00116 0.00131 2.96868 R22 2.80666 -0.00012 -0.00021 -0.00030 -0.00051 2.80615 R23 2.64726 -0.00002 0.00003 -0.00017 -0.00014 2.64712 R24 2.63875 0.00023 -0.00013 0.00052 0.00039 2.63914 R25 2.61840 -0.00003 -0.00002 -0.00003 -0.00005 2.61835 R26 2.04357 -0.00007 -0.00004 -0.00011 -0.00015 2.04341 R27 2.63243 0.00015 -0.00010 0.00051 0.00041 2.63284 R28 2.61904 0.00009 0.00015 -0.00038 -0.00023 2.61881 R29 2.05412 -0.00005 0.00002 -0.00013 -0.00012 2.05400 R30 2.57866 0.00011 0.00021 -0.00013 0.00008 2.57874 R31 2.60698 0.00023 0.00008 0.00037 0.00045 2.60742 R32 2.04707 -0.00001 0.00003 -0.00004 -0.00001 2.04706 R33 2.66181 -0.00013 0.00005 -0.00053 -0.00048 2.66133 R34 2.03963 -0.00005 0.00001 -0.00011 -0.00010 2.03953 R35 2.78715 0.00008 -0.00001 0.00016 0.00015 2.78730 R36 2.65133 0.00010 0.00001 0.00014 0.00015 2.65148 R37 2.65282 -0.00003 -0.00008 0.00005 -0.00003 2.65278 R38 2.62106 0.00007 0.00007 -0.00001 0.00006 2.62113 R39 2.04581 -0.00013 -0.00002 -0.00022 -0.00024 2.04557 R40 2.64995 -0.00003 -0.00005 0.00005 0.00000 2.64996 R41 2.04562 -0.00008 -0.00001 -0.00015 -0.00016 2.04546 R42 2.65164 0.00005 -0.00001 0.00007 0.00007 2.65170 R43 2.70228 -0.00007 0.00004 -0.00017 -0.00013 2.70215 R44 2.61939 0.00002 0.00007 -0.00005 0.00002 2.61941 R45 2.04596 -0.00008 -0.00002 -0.00014 -0.00016 2.04581 R46 2.04416 -0.00004 0.00002 -0.00011 -0.00009 2.04407 A1 1.55080 0.00017 0.00015 0.00007 0.00022 1.55102 A2 1.92134 0.00005 0.00006 0.00001 0.00007 1.92142 A3 1.79650 -0.00039 -0.00017 -0.00066 -0.00083 1.79567 A4 1.79314 -0.00032 -0.00011 -0.00059 -0.00071 1.79243 A5 1.90801 0.00016 0.00006 0.00023 0.00028 1.90830 A6 2.11546 -0.00006 0.00003 -0.00010 -0.00008 2.11539 A7 2.25966 -0.00010 -0.00008 -0.00013 -0.00021 2.25945 A8 1.96762 0.00014 0.00010 0.00016 0.00027 1.96789 A9 2.00236 0.00041 0.00016 0.00076 0.00093 2.00329 A10 2.15488 -0.00021 -0.00011 -0.00041 -0.00052 2.15437 A11 2.12592 -0.00020 -0.00006 -0.00035 -0.00041 2.12551 A12 1.92476 0.00015 0.00007 0.00026 0.00033 1.92509 A13 2.21268 -0.00005 -0.00004 0.00005 0.00001 2.21269 A14 2.14574 -0.00010 -0.00002 -0.00031 -0.00034 2.14540 A15 1.96966 -0.00005 0.00001 -0.00004 -0.00003 1.96962 A16 1.87839 -0.00001 -0.00023 0.00007 -0.00016 1.87823 A17 1.90032 0.00002 0.00015 -0.00001 0.00014 1.90045 A18 1.92595 0.00006 -0.00011 0.00036 0.00025 1.92621 A19 1.87914 0.00002 0.00016 -0.00001 0.00015 1.87929 A20 1.90987 -0.00004 0.00003 -0.00039 -0.00036 1.90951 A21 1.82844 0.00002 0.00021 -0.00013 0.00009 1.82852 A22 1.95500 0.00002 0.00008 0.00035 0.00042 1.95542 A23 1.94784 0.00005 0.00028 0.00024 0.00051 1.94835 A24 1.94939 -0.00002 -0.00033 -0.00019 -0.00052 1.94886 A25 1.92671 -0.00011 -0.00031 -0.00038 -0.00069 1.92602 A26 1.85833 0.00002 0.00005 0.00011 0.00016 1.85850 A27 2.09751 -0.00008 -0.00003 -0.00036 -0.00039 2.09712 A28 2.13625 0.00014 -0.00003 0.00031 0.00028 2.13653 A29 2.04874 -0.00006 0.00005 0.00004 0.00010 2.04884 A30 2.07344 0.00020 -0.00001 0.00066 0.00065 2.07410 A31 2.14341 -0.00007 -0.00007 -0.00030 -0.00038 2.14303 A32 2.06497 -0.00013 0.00010 -0.00030 -0.00021 2.06476 A33 2.05742 -0.00002 0.00003 0.00002 0.00005 2.05747 A34 2.08461 0.00015 -0.00001 0.00051 0.00049 2.08510 A35 2.14029 -0.00013 -0.00003 -0.00055 -0.00059 2.13970 A36 2.06471 0.00003 0.00013 -0.00042 -0.00029 2.06442 A37 2.07446 -0.00009 -0.00013 -0.00002 -0.00015 2.07432 A38 2.14282 0.00006 0.00000 0.00044 0.00044 2.14327 A39 2.07900 0.00005 -0.00020 0.00124 0.00104 2.08004 A40 2.04489 0.00016 -0.00009 0.00094 0.00085 2.04574 A41 2.08002 -0.00007 0.00005 0.00004 0.00009 2.08011 A42 2.15751 -0.00009 0.00004 -0.00104 -0.00101 2.15650 A43 2.23971 0.00036 0.00020 0.00084 0.00104 2.24075 A44 2.03775 -0.00016 -0.00010 -0.00016 -0.00026 2.03749 A45 2.00571 -0.00021 -0.00010 -0.00068 -0.00078 2.00493 A46 1.95879 -0.00016 -0.00012 -0.00013 -0.00025 1.95855 A47 2.19533 0.00026 0.00013 0.00043 0.00056 2.19589 A48 2.12801 -0.00010 0.00001 -0.00033 -0.00032 2.12769 A49 1.95441 -0.00000 -0.00004 0.00002 -0.00002 1.95439 A50 2.09779 -0.00004 -0.00004 -0.00024 -0.00028 2.09751 A51 2.23094 0.00005 0.00007 0.00024 0.00030 2.23125 A52 1.99308 -0.00014 -0.00010 -0.00012 -0.00022 1.99285 A53 2.10602 0.00006 0.00002 -0.00004 -0.00002 2.10600 A54 2.18402 0.00008 0.00008 0.00016 0.00024 2.18426 A55 2.11977 -0.00001 0.00002 -0.00016 -0.00014 2.11963 A56 2.08658 -0.00000 -0.00004 0.00011 0.00007 2.08665 A57 2.07684 0.00002 0.00001 0.00005 0.00007 2.07690 A58 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A59 2.10858 0.00002 -0.00002 0.00004 0.00002 2.10860 A60 2.06742 -0.00002 0.00002 -0.00004 -0.00002 2.06739 A61 2.09108 -0.00007 -0.00002 -0.00016 -0.00018 2.09090 A62 2.09807 0.00002 0.00004 -0.00001 0.00003 2.09810 A63 2.09404 0.00004 -0.00002 0.00017 0.00015 2.09419 A64 2.09304 0.00009 0.00002 0.00023 0.00025 2.09329 A65 2.09418 -0.00008 -0.00001 -0.00014 -0.00015 2.09403 A66 2.09597 -0.00000 -0.00001 -0.00009 -0.00010 2.09587 A67 2.09164 -0.00004 -0.00000 -0.00014 -0.00014 2.09150 A68 2.09314 0.00004 -0.00002 0.00019 0.00017 2.09331 A69 2.09841 -0.00000 0.00002 -0.00004 -0.00003 2.09838 A70 2.10662 0.00000 -0.00001 0.00002 0.00001 2.10663 A71 2.08271 0.00003 0.00002 0.00014 0.00016 2.08287 A72 2.09385 -0.00003 -0.00001 -0.00016 -0.00017 2.09369 A73 3.13896 0.00020 0.00045 0.00134 0.00179 3.14075 A74 3.14205 -0.00004 -0.00000 -0.00115 -0.00115 3.14090 D1 -0.00825 0.00004 -0.00090 0.00201 0.00110 -0.00715 D2 3.08454 0.00003 -0.00041 0.00142 0.00101 3.08554 D3 0.00193 -0.00005 0.00091 -0.00230 -0.00139 0.00054 D4 3.13344 -0.00001 0.00019 -0.00059 -0.00040 3.13304 D5 -2.81643 0.00001 -0.00196 0.00125 -0.00071 -2.81714 D6 -0.70017 0.00002 -0.00218 0.00113 -0.00106 -0.70123 D7 1.38168 0.00010 -0.00187 0.00166 -0.00020 1.38148 D8 0.00248 0.00001 -0.00017 0.00040 0.00022 0.00271 D9 3.13687 0.00001 0.00007 0.00005 0.00013 3.13700 D10 -0.00284 0.00000 0.00010 -0.00004 0.00006 -0.00278 D11 3.13966 0.00001 0.00005 0.00038 0.00043 3.14009 D12 -0.00077 0.00002 -0.00010 0.00051 0.00041 -0.00036 D13 -3.13230 0.00001 -0.00014 0.00048 0.00033 -3.13197 D14 -0.00108 -0.00002 0.00017 -0.00057 -0.00040 -0.00148 D15 -3.13561 -0.00001 -0.00007 -0.00023 -0.00030 -3.13591 D16 0.00240 -0.00001 0.00000 -0.00030 -0.00030 0.00209 D17 -3.14006 -0.00002 0.00005 -0.00071 -0.00066 -3.14071 D18 3.13285 -0.00001 0.00005 -0.00027 -0.00022 3.13263 D19 -0.00961 -0.00002 0.00010 -0.00067 -0.00057 -0.01018 D20 1.76616 0.00000 0.00013 0.00023 0.00036 1.76652 D21 -0.36303 -0.00003 0.00043 -0.00025 0.00018 -0.36286 D22 -2.43162 0.00001 0.00044 0.00018 0.00062 -2.43100 D23 -1.36314 -0.00000 0.00008 0.00018 0.00026 -1.36287 D24 2.79085 -0.00003 0.00038 -0.00030 0.00008 2.79093 D25 0.72227 0.00001 0.00039 0.00013 0.00052 0.72279 D26 0.01261 -0.00002 0.00064 -0.00113 -0.00049 0.01213 D27 -3.08234 -0.00002 0.00017 -0.00059 -0.00042 -3.08276 D28 -0.01136 -0.00002 0.00006 -0.00065 -0.00059 -0.01195 D29 -3.14151 -0.00000 -0.00015 0.00016 0.00001 -3.14149 D30 1.13621 0.00002 0.00148 0.00097 0.00245 1.13866 D31 -0.98374 -0.00001 0.00143 0.00074 0.00217 -0.98157 D32 -3.04778 0.00004 0.00177 0.00098 0.00275 -3.04503 D33 -3.04478 0.00001 0.00111 0.00129 0.00240 -3.04238 D34 1.11845 -0.00002 0.00106 0.00106 0.00212 1.12057 D35 -0.94559 0.00003 0.00140 0.00129 0.00270 -0.94289 D36 -0.96138 0.00001 0.00118 0.00102 0.00220 -0.95918 D37 -3.08134 -0.00002 0.00113 0.00079 0.00192 -3.07941 D38 1.13781 0.00003 0.00147 0.00103 0.00250 1.14031 D39 -0.03001 0.00002 -0.00020 -0.00087 -0.00107 -0.03108 D40 -3.13081 0.00003 0.00012 -0.00089 -0.00077 -3.13158 D41 2.01496 0.00005 -0.00009 -0.00093 -0.00103 2.01393 D42 -1.08584 0.00007 0.00022 -0.00095 -0.00073 -1.08657 D43 -2.16376 -0.00007 -0.00062 -0.00145 -0.00207 -2.16583 D44 1.01862 -0.00006 -0.00031 -0.00146 -0.00177 1.01685 D45 0.09906 -0.00003 0.00046 0.00007 0.00053 0.09960 D46 -3.03795 -0.00003 0.00046 -0.00037 0.00008 -3.03787 D47 -1.92686 -0.00002 0.00022 0.00033 0.00054 -1.92632 D48 1.21931 -0.00002 0.00022 -0.00012 0.00009 1.21940 D49 2.23733 0.00005 0.00076 0.00071 0.00147 2.23881 D50 -0.89968 0.00004 0.00076 0.00027 0.00103 -0.89866 D51 -3.11899 -0.00001 0.00014 -0.00036 -0.00022 -3.11921 D52 -0.03454 0.00004 0.00052 0.00069 0.00121 -0.03334 D53 -0.01619 -0.00001 -0.00017 -0.00033 -0.00050 -0.01669 D54 3.06826 0.00003 0.00022 0.00071 0.00092 3.06918 D55 0.05853 0.00009 0.00005 0.00229 0.00234 0.06087 D56 -3.12569 0.00001 -0.00003 0.00051 0.00048 -3.12521 D57 -3.04335 0.00011 0.00036 0.00229 0.00265 -3.04071 D58 0.05561 0.00002 0.00028 0.00051 0.00079 0.05640 D59 3.13969 0.00003 0.00027 0.00030 0.00057 3.14026 D60 -0.04685 -0.00002 -0.00007 -0.00048 -0.00056 -0.04741 D61 0.05265 -0.00001 -0.00009 -0.00069 -0.00078 0.05187 D62 -3.13389 -0.00006 -0.00043 -0.00148 -0.00191 -3.13580 D63 -3.11511 -0.00001 -0.00012 0.00028 0.00015 -3.11496 D64 0.07753 -0.00002 -0.00021 0.00010 -0.00012 0.07742 D65 0.07210 0.00004 0.00022 0.00109 0.00131 0.07341 D66 -3.01844 0.00003 0.00013 0.00091 0.00104 -3.01740 D67 -0.03268 -0.00004 -0.00011 -0.00090 -0.00101 -0.03370 D68 3.05573 -0.00003 -0.00003 -0.00072 -0.00075 3.05498 D69 3.06735 -0.00008 -0.00022 -0.00168 -0.00190 3.06545 D70 -0.03081 0.00001 -0.00014 0.00011 -0.00002 -0.03083 D71 0.06274 0.00001 -0.00026 -0.00008 -0.00034 0.06239 D72 -3.13209 0.00000 0.00027 -0.00071 -0.00044 -3.13253 D73 -3.08336 0.00002 -0.00026 0.00036 0.00010 -3.08326 D74 0.00500 0.00001 0.00027 -0.00027 0.00000 0.00500 D75 0.00483 0.00005 -0.00077 0.00223 0.00146 0.00629 D76 3.13439 0.00003 -0.00055 0.00137 0.00082 3.13521 D77 -3.12572 0.00001 0.00002 0.00036 0.00038 -3.12534 D78 0.00383 -0.00001 0.00024 -0.00050 -0.00026 0.00357 D79 -3.02115 -0.00002 0.00069 -0.00089 -0.00021 -3.02136 D80 0.11949 -0.00003 0.00057 -0.00102 -0.00045 0.11904 D81 0.13320 0.00000 0.00046 0.00001 0.00047 0.13367 D82 -3.00934 -0.00001 0.00034 -0.00011 0.00023 -3.00911 D83 -3.14017 -0.00001 -0.00012 -0.00020 -0.00032 -3.14049 D84 0.01034 -0.00001 -0.00011 -0.00029 -0.00040 0.00994 D85 0.00237 -0.00000 -0.00000 -0.00008 -0.00008 0.00229 D86 -3.13031 -0.00001 0.00001 -0.00016 -0.00016 -3.13047 D87 3.13920 0.00001 0.00010 0.00018 0.00028 3.13947 D88 -0.00006 0.00001 0.00014 0.00021 0.00035 0.00029 D89 -0.00332 0.00000 -0.00002 0.00006 0.00004 -0.00328 D90 3.14060 0.00000 0.00002 0.00009 0.00011 3.14071 D91 -0.00009 0.00000 0.00001 0.00004 0.00004 -0.00005 D92 -3.13913 0.00000 0.00002 0.00000 0.00002 -3.13910 D93 3.13279 0.00001 -0.00000 0.00013 0.00013 3.13292 D94 -0.00624 0.00000 0.00002 0.00009 0.00010 -0.00614 D95 -0.00128 -0.00000 0.00001 0.00002 0.00002 -0.00126 D96 3.14089 0.00000 0.00005 0.00007 0.00012 3.14101 D97 3.13776 0.00000 -0.00001 0.00005 0.00005 3.13780 D98 -0.00326 0.00000 0.00004 0.00011 0.00015 -0.00311 D99 0.00034 -0.00000 -0.00003 -0.00003 -0.00006 0.00028 D100 3.14148 0.00000 -0.00002 0.00002 -0.00000 3.14147 D101 3.14136 -0.00000 -0.00007 -0.00009 -0.00016 3.14119 D102 -0.00070 -0.00000 -0.00006 -0.00004 -0.00010 -0.00080 D103 0.00198 0.00000 0.00003 -0.00000 0.00003 0.00201 D104 3.14123 -0.00000 -0.00001 -0.00004 -0.00004 3.14119 D105 -3.13915 -0.00000 0.00002 -0.00005 -0.00003 -3.13918 D106 0.00010 -0.00000 -0.00002 -0.00009 -0.00010 -0.00001 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.019680 0.001800 NO RMS Displacement 0.003592 0.001200 NO Predicted change in Energy=-3.742935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108079 5.337439 7.713312 2 9 0 -0.405515 7.461009 1.434498 3 9 0 2.939971 10.180603 4.789391 4 8 0 2.677374 5.920212 5.018514 5 1 0 1.740293 5.727259 4.889859 6 7 0 5.299721 6.041957 1.668145 7 7 0 4.965381 8.109761 2.519583 8 7 0 4.775146 7.162013 3.479459 9 7 0 1.865053 7.723476 8.747662 10 7 0 -0.029979 9.142726 15.988847 11 6 0 5.275441 7.389106 1.457554 12 6 0 4.978993 5.937623 2.945867 13 6 0 4.399257 7.526960 4.831216 14 6 0 2.878034 7.322827 5.113260 15 6 0 1.987177 8.116101 4.091004 16 6 0 1.153146 7.426700 3.201429 17 6 0 0.399312 8.152571 2.293325 18 6 0 0.395043 9.545518 2.265101 19 6 0 1.245107 10.222316 3.125226 20 6 0 2.021602 9.508677 3.991210 21 6 0 2.529544 7.835775 6.462524 22 6 0 2.165881 7.118994 7.584036 23 6 0 1.690405 5.502731 9.342524 24 6 0 1.608084 6.853880 9.731075 25 6 0 1.258027 7.328892 11.082878 26 6 0 1.125094 6.439290 12.159741 27 6 0 0.794063 6.902072 13.424704 28 6 0 0.589269 8.273528 13.633519 29 6 0 0.721217 9.172108 12.563859 30 6 0 1.053488 8.700043 11.303655 31 6 0 0.247166 8.754722 14.935853 32 1 0 5.496779 7.846276 0.505153 33 1 0 4.884787 5.027145 3.515445 34 1 0 1.108549 6.347174 3.157796 35 1 0 -0.305017 10.054620 1.607717 36 1 0 2.556758 8.910247 6.597486 37 1 0 1.513849 4.627496 9.948844 38 1 0 1.286279 5.377416 12.024904 39 1 0 0.695946 6.208588 14.249973 40 1 0 0.563009 10.230885 12.725024 41 1 0 1.155356 9.390873 10.477581 42 1 0 4.674861 8.566758 4.979552 43 1 0 4.952967 6.901634 5.532695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088808 0.000000 3 F 5.718180 5.462946 0.000000 4 O 2.815254 4.972267 4.274621 0.000000 5 H 2.873867 4.421527 4.613197 0.965352 0.000000 6 N 6.872188 5.883708 5.695523 4.256348 4.811237 7 N 6.544062 5.517682 3.680041 4.034074 4.657866 8 N 5.326145 5.577681 3.767714 2.882951 3.641165 9 N 2.611917 7.662032 4.781300 4.221158 4.345467 10 N 9.356067 14.655998 11.632954 11.750003 11.746779 11 C 7.305889 5.681458 4.934371 4.646293 5.199974 12 C 5.597401 5.796367 5.055598 3.097356 3.783191 13 C 4.283687 5.884545 3.028710 2.362541 3.211300 14 C 3.360783 4.932958 2.876736 1.420060 1.972359 15 C 4.566913 3.634714 2.378598 2.481648 2.530946 16 C 5.063002 2.356406 3.646689 2.809729 2.466503 17 C 6.342011 1.365134 4.098561 4.195194 3.797678 18 C 7.094041 2.382430 3.640334 5.092462 4.824744 19 C 6.757016 3.634271 2.375658 4.913657 4.854346 20 C 5.591130 4.076839 1.389956 3.789785 3.896899 21 C 2.825559 5.834043 2.909646 2.403414 2.746276 22 C 1.787174 6.674269 4.216954 2.877604 3.062130 23 C 1.690001 8.412170 6.646421 4.454824 4.458601 24 C 2.573122 8.558994 6.104199 4.921722 4.972336 25 C 4.005303 9.791632 7.111199 6.385565 6.414927 26 C 4.685196 10.881981 8.462461 7.326400 7.330527 27 C 6.065865 12.063020 9.482737 8.670349 8.667128 28 C 6.780579 12.266454 9.347798 9.171510 9.179320 29 C 6.336867 11.316362 8.147532 8.445923 8.473238 30 C 5.030888 10.053067 6.941650 7.061690 7.102529 31 C 8.204018 13.578890 10.594103 10.596885 10.597969 32 H 8.350754 5.987420 5.508271 5.659434 6.150372 33 H 5.042665 6.183958 5.653616 2.815929 3.502430 34 H 4.771933 2.550054 4.550977 2.470988 1.945106 35 H 8.084127 2.601331 4.546303 6.133639 5.803603 36 H 3.769792 6.126320 2.242735 3.383491 3.703244 37 H 2.419656 9.176429 7.713026 5.228103 5.182092 38 H 4.389395 10.925211 8.840698 7.163748 7.158029 39 H 6.743957 12.923551 10.503102 9.446113 9.430486 40 H 7.172888 11.665600 8.284126 9.079799 9.113641 41 H 4.997919 9.377529 6.013654 6.645558 6.707224 42 H 4.948769 6.292878 2.377078 3.315973 4.084421 43 H 3.910905 6.769154 3.918710 2.530986 3.480469 6 7 8 9 10 6 N 0.000000 7 N 2.261093 0.000000 8 N 2.193300 1.362269 0.000000 9 N 8.046366 6.967798 6.044654 0.000000 10 N 15.591760 14.402837 13.546115 7.618411 0.000000 11 C 1.363726 1.320374 2.095225 8.055323 15.568595 12 C 1.321486 2.213614 1.351076 6.822516 14.334638 13 C 3.608474 2.450265 1.449732 4.668978 12.112868 14 C 4.401592 3.421029 2.508825 3.794144 11.403814 15 C 4.598399 3.367359 3.009493 4.674776 12.111216 16 C 4.632770 3.932508 3.642286 5.599606 12.956180 17 C 5.372108 4.571871 4.640694 6.632570 13.737978 18 C 6.056993 4.797307 5.132355 6.892341 13.736233 19 C 6.003198 4.320895 4.685308 6.183876 12.971666 20 C 5.306679 3.576099 3.653864 5.082842 12.177282 21 C 5.820458 4.642752 3.794121 2.382439 9.950383 22 C 6.780761 5.870902 4.863914 1.345333 8.919538 23 C 8.497883 8.004660 6.829669 2.305661 7.770644 24 C 8.904956 8.053216 7.014836 1.337659 6.861617 25 C 10.326117 9.363986 8.379138 2.444874 5.386789 26 C 11.298627 10.510514 9.444178 3.720074 4.827506 27 C 12.619724 11.737975 10.715619 4.867900 3.503485 28 C 13.051377 11.945574 11.039110 5.079545 2.585836 29 C 12.226084 10.955774 10.148948 4.239134 3.506524 30 C 10.859971 9.633860 8.799677 2.854018 4.829171 31 C 14.454047 13.298168 12.421283 6.478791 1.155921 32 H 2.155679 2.099937 3.136155 9.007967 16.491532 33 H 2.148146 3.240486 2.137984 6.615519 14.024218 34 H 4.458490 4.288261 3.769797 5.806299 13.181322 35 H 6.893345 5.691316 6.138294 7.818072 14.412637 36 H 6.328454 4.803283 4.207096 2.551497 9.743866 37 H 9.214310 8.901301 7.675466 3.339353 7.697555 38 H 11.127075 10.552375 9.401149 4.071768 5.623427 39 H 13.398690 12.627136 11.556507 5.825557 3.487093 40 H 12.737274 11.315082 10.613225 4.878712 3.491170 41 H 10.295493 8.915563 8.188065 2.505295 5.642752 42 H 4.210759 2.518868 2.057582 4.775437 11.986319 43 H 3.974170 3.246316 2.077305 4.532841 11.797600 11 12 13 14 15 11 C 0.000000 12 C 2.099943 0.000000 13 C 3.488308 2.533106 0.000000 14 C 4.372200 3.321206 1.560557 0.000000 15 C 4.275075 3.874025 2.590971 1.570960 0.000000 16 C 4.476140 4.113364 3.633660 2.577037 1.400794 17 C 5.005799 5.128867 4.778267 3.845070 2.398811 18 C 5.396344 5.873070 5.166551 4.383789 2.812836 19 C 5.201135 5.686182 4.485979 3.876308 2.433009 20 C 4.636751 4.753034 3.207188 2.602001 1.396571 21 C 5.726184 4.687180 2.500472 1.484949 2.448847 22 C 6.875762 5.551743 3.568252 2.579427 3.636953 23 C 8.864741 7.205634 5.638021 4.754985 5.873350 24 C 9.065711 7.631619 5.679111 4.812162 5.792004 25 C 10.430249 9.054952 6.999274 6.185531 7.073730 26 C 11.518000 9.999984 8.100027 7.314802 8.286096 27 C 12.787988 11.324744 9.340019 8.579049 9.487642 28 C 13.076564 11.787792 9.620494 8.873392 9.645647 29 C 12.135487 11.004377 8.719418 7.973903 8.631748 30 C 10.793014 9.638111 7.379889 6.598991 7.296238 31 C 14.450363 13.194165 10.993223 10.269135 11.002100 32 H 1.079381 3.141360 4.474521 5.326018 5.024783 33 H 3.156958 1.078083 2.866368 3.442415 4.274233 34 H 4.619462 3.897817 3.875692 2.811906 2.184484 35 H 6.186197 6.830891 6.237804 5.466565 3.895988 36 H 6.010325 5.295095 2.903101 2.196827 2.690268 37 H 9.689069 7.922458 6.551533 5.701639 6.834376 38 H 11.472977 9.817275 8.127750 7.354532 8.422495 39 H 13.638598 12.091349 10.206155 9.459522 10.416838 40 H 12.539482 11.557030 9.183693 8.470838 9.002603 41 H 10.116475 9.125342 6.773368 6.001698 6.565465 42 H 3.761918 3.337773 1.085883 2.189482 2.866401 43 H 4.116842 2.760738 1.090734 2.158397 3.514159 16 17 18 19 20 16 C 0.000000 17 C 1.385571 0.000000 18 C 2.437380 1.393240 0.000000 19 C 2.798165 2.385638 1.385813 0.000000 20 C 2.390104 2.711763 2.372026 1.364608 0.000000 21 C 3.563222 4.692596 5.009758 4.299176 3.027209 22 C 4.508609 5.672801 6.108597 5.509938 4.317383 23 C 6.457813 7.640666 8.253000 7.818412 6.692821 24 C 6.570492 7.646427 8.028521 7.423971 6.337585 25 C 7.882753 8.869728 9.132982 8.467366 7.458301 26 C 9.012609 10.040331 10.396419 9.795312 8.772100 27 C 10.243023 11.208353 11.475355 10.830822 9.863673 28 C 10.481582 11.342429 11.441006 10.707573 9.826051 29 C 9.533525 10.326032 10.310686 9.511319 8.677245 30 C 8.202280 9.050619 9.101859 8.321102 7.420443 31 C 11.844034 12.657774 12.696266 11.943225 11.113157 32 H 5.129629 5.410688 5.657964 5.530557 5.195481 33 H 4.447652 5.601906 6.491291 6.355261 5.339317 34 H 1.081328 2.123626 3.396381 3.877684 3.394606 35 H 3.401782 2.141011 1.086932 2.175738 3.375241 36 H 3.962857 4.873853 4.883251 3.936819 2.727120 37 H 7.313909 8.501489 9.191223 8.828136 7.718623 38 H 9.059305 10.158338 10.649936 10.133066 9.063567 39 H 11.124889 12.117280 12.444388 11.839408 10.857723 40 H 9.945380 10.637976 10.483699 9.624004 8.884176 41 H 7.536602 8.311861 8.249050 7.399762 6.545019 42 H 4.106571 5.066328 5.161692 4.235872 2.983926 43 H 4.488778 5.726616 6.200158 5.529110 4.214943 21 22 23 24 25 21 C 0.000000 22 C 1.379788 0.000000 23 C 3.800217 2.435295 0.000000 24 C 3.535058 2.234099 1.408316 0.000000 25 C 4.818854 3.620794 2.559424 1.474974 0.000000 26 C 6.031661 4.741551 3.022157 2.510693 1.403103 27 C 7.235721 6.003528 4.407469 3.782572 2.425199 28 C 7.441738 6.357271 5.225175 4.275798 2.800954 29 C 6.502470 5.576824 4.978017 3.766348 2.424647 30 C 5.134419 4.191981 3.804537 2.487750 1.403792 31 C 8.823322 7.772148 6.629006 5.705700 4.230868 32 H 6.655438 7.857124 9.903525 10.061035 11.407145 33 H 4.703280 5.321815 6.662215 7.260014 8.701578 34 H 3.893120 4.615762 6.269170 6.611678 7.987055 35 H 6.043770 7.102086 9.193945 8.938324 9.982553 36 H 1.083257 2.081983 4.460602 3.866265 4.930124 37 H 4.845526 3.496430 1.079274 2.238993 2.940922 38 H 6.207199 4.850578 2.715546 2.746845 2.167134 39 H 8.164201 6.886527 5.056702 4.654979 3.406098 40 H 6.987326 6.219552 5.921805 4.632502 3.406062 41 H 4.519669 3.815128 4.085619 2.683015 2.151439 42 H 2.708492 3.895425 6.109891 5.908980 7.103355 43 H 2.758655 3.467433 5.207306 5.368139 6.681291 26 27 28 29 30 26 C 0.000000 27 C 1.387041 0.000000 28 C 2.413205 1.402296 0.000000 29 C 2.791903 2.428873 1.403221 0.000000 30 C 2.418473 2.792642 2.413644 1.386132 0.000000 31 C 3.720051 2.452545 1.429915 2.454647 3.721022 32 H 12.526797 13.781214 14.022132 13.037492 11.708091 33 H 9.531699 10.883143 11.461496 10.788412 9.424715 34 H 9.002431 10.286701 10.664017 9.828749 8.479036 35 H 11.245489 12.279565 12.189829 11.039430 9.883907 36 H 6.252517 7.331492 7.333634 6.247831 4.944900 37 H 2.884752 4.215851 5.265475 5.302836 4.316606 38 H 1.082468 2.127508 3.385399 3.874204 3.407967 39 H 2.146267 1.082412 2.157631 3.409702 3.875044 40 H 3.874491 3.409389 2.158078 1.082595 2.145772 41 H 3.397413 3.874299 3.395417 2.142169 1.081675 42 H 8.287465 9.442053 9.574403 8.574349 7.288785 43 H 7.667079 8.920779 9.303080 8.514694 7.193343 31 32 33 34 35 31 C 0.000000 32 H 15.382744 0.000000 33 H 12.877425 4.169399 0.000000 34 H 12.052423 5.342320 4.016262 0.000000 35 H 13.402755 6.305020 7.473218 4.259821 0.000000 36 H 8.653714 6.847793 5.476967 4.527485 5.864907 37 H 6.596116 10.742792 7.274034 7.017114 10.116143 38 H 4.578162 12.511125 9.245694 8.921751 11.529364 39 H 2.674814 14.650941 11.583276 11.100713 13.252189 40 H 2.677046 13.392300 11.426855 10.339859 11.152535 41 H 4.594092 10.985584 9.023421 7.927519 9.013752 42 H 10.898061 4.605962 3.836214 4.578639 6.195336 43 H 10.676979 5.144342 2.754570 4.552704 7.279640 36 37 38 39 40 36 H 0.000000 37 H 5.537257 0.000000 38 H 6.599385 2.219053 0.000000 39 H 8.325992 4.654947 2.447502 0.000000 40 H 6.577678 6.325286 4.956758 4.303721 0.000000 41 H 4.153321 4.806022 4.303392 4.956706 2.471334 42 H 2.687388 7.085453 8.443422 10.360185 8.925749 43 H 3.303047 6.041656 7.610297 9.725917 9.060091 41 42 43 41 H 0.000000 42 H 6.579849 0.000000 43 H 6.713424 1.776499 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): 0.3070730 0.0579976 0.0547951 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 2788.2358216018 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.64D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.001859 -0.001483 0.000985 Rot= 1.000000 0.000033 0.000001 -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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2559 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2548 1388. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392520 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045768 0.000084180 0.000069244 2 9 -0.000012131 -0.000038565 -0.000017146 3 9 -0.000117401 -0.000083403 -0.000144864 4 8 -0.000041713 -0.000042376 0.000080074 5 1 0.000035674 -0.000001083 -0.000038432 6 7 0.000029190 -0.000088757 -0.000114030 7 7 -0.000023035 0.000025270 -0.000002416 8 7 0.000059890 -0.000014338 -0.000131409 9 7 0.000023747 0.000033015 -0.000163744 10 7 0.000007676 0.000038192 0.000056432 11 6 -0.000006226 0.000025922 0.000083530 12 6 -0.000043191 0.000053793 0.000066457 13 6 -0.000042752 0.000034807 0.000083974 14 6 -0.000011173 -0.000014272 0.000089963 15 6 -0.000070119 -0.000014554 -0.000019022 16 6 0.000075753 0.000087487 0.000013846 17 6 -0.000023260 -0.000059064 -0.000077699 18 6 0.000010534 0.000033176 0.000029595 19 6 -0.000023536 0.000091964 -0.000003781 20 6 0.000170136 0.000096495 0.000170745 21 6 0.000062167 -0.000081436 -0.000162521 22 6 0.000000181 -0.000041480 0.000070720 23 6 0.000043427 0.000031582 -0.000062442 24 6 -0.000047582 -0.000118156 0.000147514 25 6 -0.000015538 0.000071427 0.000002132 26 6 0.000016605 -0.000070085 -0.000041939 27 6 -0.000016645 0.000002620 0.000103401 28 6 0.000026421 -0.000019401 -0.000030185 29 6 -0.000015266 0.000073163 0.000037176 30 6 0.000035230 -0.000059688 -0.000048242 31 6 -0.000019658 -0.000064552 -0.000060677 32 1 -0.000006849 -0.000014294 0.000011621 33 1 0.000009499 0.000027292 0.000008475 34 1 -0.000043355 0.000012362 0.000014470 35 1 -0.000016934 -0.000032326 0.000007256 36 1 0.000013307 0.000005416 0.000014088 37 1 0.000007047 -0.000005334 -0.000026363 38 1 -0.000015271 0.000038662 0.000006021 39 1 0.000004758 0.000016588 -0.000021147 40 1 0.000008966 -0.000030198 -0.000006281 41 1 -0.000007439 0.000002201 0.000012047 42 1 0.000036377 -0.000005180 -0.000002828 43 1 -0.000011743 0.000012929 -0.000003612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170745 RMS 0.000058271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201405 RMS 0.000032217 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= -4.51D-06 DEPred=-3.74D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 3.5676D-01 3.4203D-02 Trust test= 1.20D+00 RLast= 1.14D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00292 0.00463 0.00811 0.01048 0.01081 Eigenvalues --- 0.01164 0.01450 0.01511 0.01608 0.01711 Eigenvalues --- 0.01750 0.01756 0.01782 0.01973 0.02048 Eigenvalues --- 0.02055 0.02109 0.02116 0.02117 0.02121 Eigenvalues --- 0.02141 0.02156 0.02157 0.02188 0.02190 Eigenvalues --- 0.02192 0.02226 0.02263 0.02292 0.02307 Eigenvalues --- 0.02396 0.02459 0.02478 0.02504 0.03171 Eigenvalues --- 0.03756 0.04740 0.05438 0.06818 0.07171 Eigenvalues --- 0.07686 0.08588 0.09465 0.12108 0.12984 Eigenvalues --- 0.15784 0.15925 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16019 0.16080 Eigenvalues --- 0.16173 0.17160 0.20344 0.22042 0.22111 Eigenvalues --- 0.22537 0.22889 0.23165 0.23413 0.23596 Eigenvalues --- 0.23792 0.23946 0.24672 0.24877 0.24920 Eigenvalues --- 0.24996 0.25021 0.25206 0.25478 0.25777 Eigenvalues --- 0.26122 0.26564 0.27035 0.30953 0.31395 Eigenvalues --- 0.33578 0.34593 0.35033 0.35162 0.35237 Eigenvalues --- 0.35462 0.35531 0.35536 0.35551 0.35700 Eigenvalues --- 0.35769 0.36027 0.36034 0.36182 0.37169 Eigenvalues --- 0.39039 0.40797 0.41016 0.41455 0.42155 Eigenvalues --- 0.42363 0.43510 0.43685 0.44829 0.45205 Eigenvalues --- 0.45369 0.45995 0.46420 0.46718 0.47712 Eigenvalues --- 0.48443 0.48697 0.50266 0.51109 0.52496 Eigenvalues --- 0.52707 0.53264 0.54201 0.54242 0.54872 Eigenvalues --- 0.59808 0.65055 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.41714745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02725 0.39700 -0.19153 -0.33044 -0.00880 RFO-DIIS coefs: 0.10652 Iteration 1 RMS(Cart)= 0.00368598 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37727 -0.00008 0.00043 -0.00051 -0.00008 3.37719 R2 3.19364 -0.00007 0.00019 -0.00029 -0.00010 3.19354 R3 2.57973 0.00004 -0.00031 0.00023 -0.00008 2.57965 R4 2.62664 -0.00020 0.00006 -0.00040 -0.00035 2.62629 R5 1.82425 -0.00003 -0.00010 -0.00000 -0.00010 1.82415 R6 2.68352 0.00004 0.00041 -0.00005 0.00036 2.68388 R7 2.57707 0.00004 0.00007 0.00003 0.00010 2.57717 R8 2.49725 0.00005 -0.00026 0.00025 -0.00002 2.49723 R9 2.57431 -0.00003 -0.00005 -0.00002 -0.00007 2.57424 R10 2.49514 -0.00000 -0.00006 0.00003 -0.00002 2.49512 R11 2.55316 -0.00005 0.00016 -0.00019 -0.00002 2.55314 R12 2.73960 0.00007 -0.00027 0.00034 0.00008 2.73967 R13 2.54231 -0.00005 -0.00022 0.00007 -0.00015 2.54216 R14 2.52781 0.00014 -0.00000 0.00029 0.00029 2.52809 R15 2.18437 0.00006 0.00002 0.00004 0.00005 2.18443 R16 2.03973 -0.00002 -0.00011 0.00003 -0.00008 2.03965 R17 2.03728 -0.00002 -0.00005 -0.00002 -0.00008 2.03721 R18 2.94903 0.00002 -0.00004 0.00003 -0.00001 2.94902 R19 2.05202 0.00000 -0.00009 0.00010 0.00000 2.05203 R20 2.06119 -0.00002 -0.00004 -0.00001 -0.00005 2.06114 R21 2.96868 0.00009 0.00032 -0.00003 0.00030 2.96898 R22 2.80615 -0.00014 0.00043 -0.00064 -0.00021 2.80593 R23 2.64712 -0.00003 -0.00011 0.00002 -0.00009 2.64702 R24 2.63914 0.00006 0.00068 -0.00040 0.00028 2.63942 R25 2.61835 -0.00001 0.00001 -0.00002 -0.00001 2.61834 R26 2.04341 -0.00001 0.00004 -0.00006 -0.00002 2.04340 R27 2.63284 0.00004 0.00037 -0.00015 0.00022 2.63306 R28 2.61881 0.00006 -0.00035 0.00036 0.00001 2.61882 R29 2.05400 -0.00001 -0.00010 0.00004 -0.00006 2.05394 R30 2.57874 0.00008 -0.00047 0.00044 -0.00003 2.57871 R31 2.60742 0.00004 -0.00011 0.00018 0.00007 2.60749 R32 2.04706 0.00001 -0.00014 0.00015 0.00001 2.04707 R33 2.66133 -0.00003 -0.00018 0.00005 -0.00013 2.66120 R34 2.03953 -0.00001 -0.00007 0.00001 -0.00006 2.03947 R35 2.78730 0.00001 0.00011 -0.00003 0.00008 2.78738 R36 2.65148 0.00003 0.00003 0.00004 0.00007 2.65155 R37 2.65278 -0.00004 0.00023 -0.00024 -0.00001 2.65277 R38 2.62113 0.00005 -0.00017 0.00023 0.00006 2.62118 R39 2.04557 -0.00004 -0.00007 -0.00008 -0.00015 2.04542 R40 2.64996 -0.00002 0.00013 -0.00014 -0.00001 2.64995 R41 2.04546 -0.00003 -0.00006 -0.00004 -0.00010 2.04536 R42 2.65170 0.00001 0.00006 -0.00001 0.00005 2.65175 R43 2.70215 -0.00001 -0.00017 0.00008 -0.00009 2.70206 R44 2.61941 0.00003 -0.00020 0.00020 -0.00000 2.61941 R45 2.04581 -0.00003 -0.00004 -0.00006 -0.00010 2.04571 R46 2.04407 -0.00001 -0.00010 0.00005 -0.00005 2.04402 A1 1.55102 0.00005 -0.00031 0.00036 0.00005 1.55108 A2 1.92142 0.00002 -0.00016 0.00028 0.00012 1.92154 A3 1.79567 -0.00009 -0.00021 -0.00015 -0.00036 1.79530 A4 1.79243 -0.00004 -0.00040 0.00013 -0.00027 1.79216 A5 1.90830 0.00003 0.00020 -0.00011 0.00010 1.90839 A6 2.11539 0.00003 -0.00026 0.00034 0.00008 2.11547 A7 2.25945 -0.00007 0.00005 -0.00023 -0.00018 2.25927 A8 1.96789 0.00001 -0.00021 0.00031 0.00011 1.96799 A9 2.00329 0.00006 0.00040 -0.00003 0.00037 2.00366 A10 2.15437 -0.00004 -0.00013 -0.00009 -0.00022 2.15415 A11 2.12551 -0.00002 -0.00027 0.00012 -0.00015 2.12536 A12 1.92509 0.00003 0.00000 0.00016 0.00017 1.92526 A13 2.21269 0.00000 0.00002 0.00004 0.00006 2.21275 A14 2.14540 -0.00004 -0.00003 -0.00020 -0.00023 2.14517 A15 1.96962 -0.00001 -0.00017 0.00011 -0.00007 1.96956 A16 1.87823 -0.00001 0.00063 -0.00053 0.00011 1.87834 A17 1.90045 0.00000 -0.00051 0.00042 -0.00008 1.90037 A18 1.92621 0.00003 0.00045 -0.00005 0.00040 1.92661 A19 1.87929 -0.00001 -0.00025 0.00009 -0.00015 1.87914 A20 1.90951 -0.00001 -0.00017 -0.00004 -0.00022 1.90930 A21 1.82852 0.00002 -0.00085 0.00092 0.00007 1.82859 A22 1.95542 0.00001 -0.00007 0.00050 0.00043 1.95585 A23 1.94835 -0.00002 -0.00087 0.00054 -0.00032 1.94803 A24 1.94886 -0.00000 0.00108 -0.00081 0.00027 1.94913 A25 1.92602 -0.00001 0.00058 -0.00068 -0.00011 1.92591 A26 1.85850 0.00000 0.00015 -0.00048 -0.00033 1.85817 A27 2.09712 -0.00005 -0.00041 0.00047 0.00006 2.09718 A28 2.13653 0.00006 0.00072 -0.00059 0.00013 2.13666 A29 2.04884 -0.00001 -0.00027 0.00009 -0.00019 2.04865 A30 2.07410 0.00007 0.00025 0.00013 0.00038 2.07448 A31 2.14303 -0.00002 0.00001 0.00011 0.00013 2.14316 A32 2.06476 -0.00005 -0.00028 -0.00019 -0.00047 2.06429 A33 2.05747 -0.00001 -0.00012 0.00007 -0.00005 2.05742 A34 2.08510 0.00006 0.00019 0.00014 0.00033 2.08543 A35 2.13970 -0.00005 -0.00005 -0.00026 -0.00031 2.13939 A36 2.06442 0.00003 -0.00027 0.00028 0.00001 2.06443 A37 2.07432 -0.00005 0.00020 -0.00041 -0.00022 2.07410 A38 2.14327 0.00002 0.00007 0.00014 0.00021 2.14347 A39 2.08004 -0.00002 0.00052 -0.00036 0.00016 2.08019 A40 2.04574 0.00003 0.00068 -0.00052 0.00016 2.04590 A41 2.08011 -0.00002 -0.00061 0.00053 -0.00008 2.08003 A42 2.15650 -0.00002 -0.00012 0.00001 -0.00011 2.15639 A43 2.24075 0.00002 -0.00030 0.00050 0.00020 2.24095 A44 2.03749 -0.00000 0.00026 -0.00032 -0.00006 2.03743 A45 2.00493 -0.00002 0.00004 -0.00017 -0.00014 2.00479 A46 1.95855 -0.00001 0.00025 -0.00032 -0.00007 1.95848 A47 2.19589 -0.00000 -0.00016 0.00024 0.00008 2.19597 A48 2.12769 0.00002 -0.00011 0.00013 0.00002 2.12771 A49 1.95439 0.00001 0.00011 -0.00004 0.00008 1.95447 A50 2.09751 -0.00003 -0.00001 -0.00015 -0.00016 2.09734 A51 2.23125 0.00002 -0.00010 0.00018 0.00008 2.23133 A52 1.99285 -0.00006 0.00015 -0.00033 -0.00018 1.99268 A53 2.10600 0.00001 0.00004 0.00001 0.00005 2.10605 A54 2.18426 0.00005 -0.00019 0.00031 0.00013 2.18439 A55 2.11963 -0.00000 -0.00018 0.00015 -0.00003 2.11960 A56 2.08665 -0.00000 0.00015 -0.00014 0.00001 2.08666 A57 2.07690 0.00001 0.00003 -0.00001 0.00003 2.07693 A58 2.10715 -0.00000 -0.00002 0.00002 0.00000 2.10715 A59 2.10860 0.00000 0.00009 -0.00003 0.00005 2.10866 A60 2.06739 -0.00000 -0.00006 0.00001 -0.00005 2.06734 A61 2.09090 -0.00002 -0.00005 -0.00005 -0.00010 2.09080 A62 2.09810 0.00001 -0.00011 0.00012 0.00001 2.09811 A63 2.09419 0.00001 0.00016 -0.00007 0.00008 2.09427 A64 2.09329 0.00003 0.00012 0.00001 0.00013 2.09342 A65 2.09403 -0.00002 -0.00007 -0.00001 -0.00007 2.09396 A66 2.09587 -0.00001 -0.00005 -0.00001 -0.00006 2.09581 A67 2.09150 -0.00001 -0.00009 0.00001 -0.00008 2.09142 A68 2.09331 0.00001 0.00015 -0.00006 0.00009 2.09340 A69 2.09838 0.00000 -0.00006 0.00005 -0.00001 2.09837 A70 2.10663 0.00000 0.00001 0.00001 0.00002 2.10664 A71 2.08287 0.00001 0.00007 0.00000 0.00007 2.08294 A72 2.09369 -0.00001 -0.00008 -0.00001 -0.00009 2.09360 A73 3.14075 0.00004 0.00004 0.00033 0.00037 3.14111 A74 3.14090 0.00004 0.00032 0.00138 0.00170 3.14260 D1 -0.00715 -0.00001 0.00007 -0.00033 -0.00025 -0.00740 D2 3.08554 0.00001 -0.00036 0.00089 0.00053 3.08607 D3 0.00054 0.00001 -0.00022 0.00039 0.00017 0.00072 D4 3.13304 0.00000 0.00023 -0.00007 0.00016 3.13320 D5 -2.81714 0.00001 0.00387 0.00025 0.00412 -2.81302 D6 -0.70123 0.00003 0.00460 0.00013 0.00473 -0.69650 D7 1.38148 0.00003 0.00415 0.00023 0.00438 1.38586 D8 0.00271 -0.00000 0.00001 -0.00009 -0.00008 0.00263 D9 3.13700 0.00000 0.00003 0.00013 0.00016 3.13716 D10 -0.00278 -0.00000 -0.00013 0.00010 -0.00004 -0.00281 D11 3.14009 0.00001 0.00031 0.00010 0.00041 3.14050 D12 -0.00036 -0.00001 -0.00019 0.00002 -0.00017 -0.00052 D13 -3.13197 -0.00000 -0.00002 0.00011 0.00009 -3.13188 D14 -0.00148 0.00001 0.00011 0.00004 0.00015 -0.00133 D15 -3.13591 -0.00000 0.00010 -0.00017 -0.00008 -3.13599 D16 0.00209 0.00000 0.00021 -0.00008 0.00013 0.00222 D17 -3.14071 -0.00001 -0.00021 -0.00008 -0.00029 -3.14101 D18 3.13263 0.00000 0.00003 -0.00017 -0.00015 3.13248 D19 -0.01018 -0.00001 -0.00040 -0.00018 -0.00057 -0.01075 D20 1.76652 0.00000 -0.00014 -0.00096 -0.00109 1.76543 D21 -0.36286 -0.00002 -0.00103 -0.00060 -0.00163 -0.36449 D22 -2.43100 -0.00001 -0.00091 -0.00048 -0.00139 -2.43239 D23 -1.36287 0.00001 0.00006 -0.00085 -0.00078 -1.36366 D24 2.79093 -0.00002 -0.00083 -0.00049 -0.00132 2.78961 D25 0.72279 -0.00000 -0.00070 -0.00038 -0.00108 0.72171 D26 0.01213 0.00001 0.00010 0.00017 0.00026 0.01239 D27 -3.08276 -0.00001 0.00051 -0.00100 -0.00048 -3.08325 D28 -0.01195 -0.00000 -0.00027 0.00014 -0.00013 -0.01208 D29 -3.14149 -0.00000 -0.00016 -0.00003 -0.00019 3.14150 D30 1.13866 0.00001 -0.00110 -0.00000 -0.00110 1.13756 D31 -0.98157 -0.00002 -0.00109 -0.00073 -0.00182 -0.98339 D32 -3.04503 -0.00001 -0.00233 0.00082 -0.00150 -3.04654 D33 -3.04238 0.00001 -0.00009 -0.00063 -0.00073 -3.04311 D34 1.12057 -0.00001 -0.00008 -0.00136 -0.00144 1.11913 D35 -0.94289 -0.00001 -0.00132 0.00019 -0.00113 -0.94402 D36 -0.95918 0.00001 -0.00020 -0.00066 -0.00085 -0.96004 D37 -3.07941 -0.00001 -0.00018 -0.00139 -0.00157 -3.08098 D38 1.14031 -0.00001 -0.00142 0.00017 -0.00125 1.13906 D39 -0.03108 -0.00001 -0.00064 0.00070 0.00005 -0.03103 D40 -3.13158 -0.00001 -0.00189 0.00170 -0.00019 -3.13177 D41 2.01393 0.00002 -0.00105 0.00165 0.00060 2.01453 D42 -1.08657 0.00002 -0.00230 0.00265 0.00036 -1.08621 D43 -2.16583 0.00001 0.00037 0.00004 0.00041 -2.16542 D44 1.01685 0.00001 -0.00088 0.00104 0.00017 1.01702 D45 0.09960 -0.00002 -0.00215 -0.00082 -0.00297 0.09663 D46 -3.03787 -0.00002 -0.00215 -0.00032 -0.00247 -3.04034 D47 -1.92632 -0.00002 -0.00093 -0.00186 -0.00279 -1.92911 D48 1.21940 -0.00002 -0.00093 -0.00136 -0.00229 1.21711 D49 2.23881 -0.00002 -0.00266 -0.00019 -0.00285 2.23596 D50 -0.89866 -0.00001 -0.00266 0.00031 -0.00235 -0.90101 D51 -3.11921 -0.00001 -0.00053 0.00014 -0.00039 -3.11960 D52 -0.03334 0.00001 -0.00081 0.00112 0.00031 -0.03303 D53 -0.01669 -0.00000 0.00068 -0.00083 -0.00015 -0.01684 D54 3.06918 0.00002 0.00040 0.00015 0.00055 3.06973 D55 0.06087 0.00003 0.00119 0.00020 0.00139 0.06226 D56 -3.12521 0.00002 0.00007 0.00075 0.00082 -3.12439 D57 -3.04071 0.00003 -0.00003 0.00117 0.00114 -3.03956 D58 0.05640 0.00002 -0.00114 0.00172 0.00058 0.05698 D59 3.14026 0.00000 -0.00054 0.00079 0.00025 3.14051 D60 -0.04741 -0.00001 0.00006 -0.00061 -0.00055 -0.04796 D61 0.05187 -0.00002 -0.00029 -0.00016 -0.00044 0.05143 D62 -3.13580 -0.00003 0.00031 -0.00156 -0.00124 -3.13704 D63 -3.11496 -0.00000 0.00019 -0.00016 0.00003 -3.11493 D64 0.07742 0.00000 0.00036 -0.00027 0.00009 0.07750 D65 0.07341 0.00002 -0.00041 0.00126 0.00085 0.07427 D66 -3.01740 0.00002 -0.00024 0.00115 0.00091 -3.01649 D67 -0.03370 -0.00001 -0.00002 -0.00042 -0.00043 -0.03413 D68 3.05498 -0.00001 -0.00019 -0.00032 -0.00051 3.05447 D69 3.06545 -0.00002 -0.00029 -0.00056 -0.00086 3.06459 D70 -0.03083 -0.00001 0.00081 -0.00109 -0.00028 -0.03112 D71 0.06239 -0.00002 -0.00024 -0.00027 -0.00051 0.06188 D72 -3.13253 0.00000 -0.00070 0.00104 0.00034 -3.13219 D73 -3.08326 -0.00002 -0.00024 -0.00076 -0.00100 -3.08427 D74 0.00500 -0.00000 -0.00070 0.00055 -0.00015 0.00485 D75 0.00629 -0.00001 0.00033 -0.00040 -0.00007 0.00622 D76 3.13521 -0.00000 0.00021 -0.00022 -0.00000 3.13520 D77 -3.12534 -0.00000 -0.00017 0.00012 -0.00005 -3.12540 D78 0.00357 0.00000 -0.00029 0.00029 0.00001 0.00358 D79 -3.02136 -0.00001 -0.00137 -0.00054 -0.00191 -3.02327 D80 0.11904 -0.00001 -0.00120 -0.00085 -0.00205 0.11699 D81 0.13367 -0.00001 -0.00124 -0.00073 -0.00197 0.13170 D82 -3.00911 -0.00002 -0.00107 -0.00104 -0.00211 -3.01123 D83 -3.14049 -0.00000 0.00015 -0.00030 -0.00015 -3.14064 D84 0.00994 -0.00001 0.00009 -0.00041 -0.00032 0.00962 D85 0.00229 -0.00000 -0.00002 0.00001 -0.00001 0.00228 D86 -3.13047 -0.00000 -0.00008 -0.00010 -0.00018 -3.13065 D87 3.13947 0.00000 -0.00009 0.00023 0.00014 3.13962 D88 0.00029 0.00000 -0.00015 0.00034 0.00018 0.00047 D89 -0.00328 0.00000 0.00008 -0.00007 0.00001 -0.00328 D90 3.14071 0.00000 0.00001 0.00003 0.00005 3.14076 D91 -0.00005 0.00000 -0.00001 0.00004 0.00004 -0.00001 D92 -3.13910 -0.00000 -0.00007 0.00001 -0.00005 -3.13916 D93 3.13292 0.00000 0.00005 0.00015 0.00020 3.13312 D94 -0.00614 0.00000 -0.00001 0.00012 0.00011 -0.00603 D95 -0.00126 -0.00000 -0.00002 -0.00004 -0.00006 -0.00132 D96 3.14101 -0.00000 -0.00012 0.00003 -0.00010 3.14091 D97 3.13780 0.00000 0.00004 -0.00001 0.00003 3.13783 D98 -0.00311 -0.00000 -0.00006 0.00006 -0.00001 -0.00312 D99 0.00028 0.00000 0.00007 -0.00002 0.00005 0.00034 D100 3.14147 0.00000 0.00002 0.00005 0.00007 3.14155 D101 3.14119 0.00000 0.00018 -0.00008 0.00009 3.14129 D102 -0.00080 0.00000 0.00013 -0.00002 0.00011 -0.00069 D103 0.00201 -0.00000 -0.00010 0.00008 -0.00003 0.00198 D104 3.14119 -0.00000 -0.00004 -0.00003 -0.00007 3.14112 D105 -3.13918 -0.00000 -0.00005 0.00001 -0.00005 -3.13922 D106 -0.00001 -0.00000 0.00001 -0.00010 -0.00009 -0.00009 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.017264 0.001800 NO RMS Displacement 0.003686 0.001200 NO Predicted change in Energy=-1.118384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105714 5.337816 7.711887 2 9 0 -0.408179 7.458403 1.438456 3 9 0 2.939600 10.181854 4.787851 4 8 0 2.681068 5.920528 5.018959 5 1 0 1.744696 5.726529 4.887147 6 7 0 5.302528 6.040655 1.669174 7 7 0 4.964171 8.109564 2.517143 8 7 0 4.776870 7.163114 3.478821 9 7 0 1.866311 7.723603 8.747259 10 7 0 -0.028257 9.143020 15.988547 11 6 0 5.275092 7.387451 1.456372 12 6 0 4.982947 5.938197 2.947326 13 6 0 4.401016 7.529483 4.830247 14 6 0 2.880187 7.323595 5.113113 15 6 0 1.987431 8.116190 4.091747 16 6 0 1.153018 7.426177 3.203084 17 6 0 0.397037 8.151049 2.295978 18 6 0 0.390673 9.544118 2.268515 19 6 0 1.241351 10.221707 3.127415 20 6 0 2.020213 9.508958 3.991982 21 6 0 2.532030 7.836090 6.462510 22 6 0 2.166952 7.119284 7.583592 23 6 0 1.687442 5.502936 9.340907 24 6 0 1.607192 6.853916 9.730232 25 6 0 1.257197 7.328874 11.082117 26 6 0 1.119853 6.438649 12.157962 27 6 0 0.789122 6.901364 13.423062 28 6 0 0.589072 8.273358 13.632906 29 6 0 0.725471 9.172590 12.564319 30 6 0 1.057401 8.700536 11.304022 31 6 0 0.247196 8.754480 14.935275 32 1 0 5.494596 7.843298 0.502964 33 1 0 4.891427 5.028754 3.518915 34 1 0 1.108961 6.346634 3.159533 35 1 0 -0.311461 10.052326 1.612708 36 1 0 2.560297 8.910471 6.598016 37 1 0 1.509087 4.627599 9.946499 38 1 0 1.277144 5.376382 12.022256 39 1 0 0.687537 6.207448 14.247479 40 1 0 0.570989 10.231735 12.726331 41 1 0 1.162625 9.391840 10.478802 42 1 0 4.675688 8.569718 4.977268 43 1 0 4.955694 6.905706 5.532301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083254 0.000000 3 F 5.719270 5.462898 0.000000 4 O 2.814683 4.972777 4.275412 0.000000 5 H 2.874124 4.419019 4.613845 0.965299 0.000000 6 N 6.872261 5.888583 5.697288 4.255296 4.807514 7 N 6.545130 5.518127 3.680950 4.032806 4.654116 8 N 5.327816 5.579877 3.768542 2.882435 3.638851 9 N 2.611760 7.659128 4.782453 4.220797 4.347823 10 N 9.356096 14.652216 11.633699 11.749756 11.749760 11 C 7.305985 5.683742 4.935784 4.644658 5.195437 12 C 5.598211 5.801030 5.056819 3.096873 3.780737 13 C 4.286685 5.885376 3.028630 2.362747 3.210905 14 C 3.361064 4.933014 2.877319 1.420250 1.972567 15 C 4.564949 3.634774 2.378687 2.482295 2.530229 16 C 5.059465 2.356329 3.646521 2.810573 2.464742 17 C 6.337659 1.365091 4.098565 4.196028 3.795871 18 C 7.089755 2.382723 3.640164 5.093256 4.823338 19 C 6.754028 3.634471 2.375434 4.914353 4.853518 20 C 5.589582 4.077053 1.389773 3.790546 3.896665 21 C 2.825608 5.833404 2.910877 2.403212 2.748074 22 C 1.787131 6.671506 4.218114 2.877268 3.064128 23 C 1.689948 8.406201 6.647593 4.454313 4.459737 24 C 2.573092 8.554571 6.105540 4.921434 4.974473 25 C 4.005340 9.787260 7.112507 6.385352 6.417384 26 C 4.685226 10.875780 8.464136 7.326063 7.332278 27 C 6.065940 12.057139 9.484357 8.670089 8.669210 28 C 6.780566 12.262270 9.348922 9.171278 9.182053 29 C 6.336929 11.314081 8.148278 8.445870 8.476623 30 C 5.030933 10.050882 6.942440 7.061640 7.105869 31 C 8.203964 13.574736 10.595124 10.596619 10.600748 32 H 8.350481 5.988826 5.509728 5.657491 6.145203 33 H 5.043484 6.190100 5.654579 2.816218 3.501552 34 H 4.768139 2.549481 4.550996 2.471953 1.942508 35 H 8.078943 2.601567 4.546176 6.134292 5.801918 36 H 3.769777 6.127105 2.244323 3.383455 3.705370 37 H 2.419476 9.169305 7.714127 5.227413 5.182683 38 H 4.389453 10.917507 8.842677 7.163328 7.158980 39 H 6.743994 12.916523 10.504868 9.445743 9.432109 40 H 7.172899 11.664744 8.284459 9.079786 9.117416 41 H 4.998034 9.377284 6.014040 6.645717 6.711178 42 H 4.952585 6.293165 2.376734 3.316392 4.084428 43 H 3.915515 6.770242 3.918161 2.531407 3.480975 6 7 8 9 10 6 N 0.000000 7 N 2.261397 0.000000 8 N 2.193411 1.362232 0.000000 9 N 8.046066 6.968504 6.044993 0.000000 10 N 15.591228 14.403858 13.546310 7.618424 0.000000 11 C 1.363780 1.320361 2.094959 8.055421 15.568932 12 C 1.321477 2.213649 1.351064 6.822046 14.333754 13 C 3.608561 2.450324 1.449773 4.669625 12.113201 14 C 4.401634 3.420497 2.508798 3.794071 11.403703 15 C 4.600714 3.367552 3.010815 4.673605 12.109964 16 C 4.635837 3.932229 3.643836 5.597779 12.954190 17 C 5.376847 4.572674 4.643067 6.630272 13.735041 18 C 6.062984 4.799651 5.135440 6.889550 13.732285 19 C 6.008395 4.323537 4.688110 6.181727 12.968585 20 C 5.310193 3.577757 3.655883 5.081716 12.175702 21 C 5.820250 4.642847 3.794022 2.382417 9.950302 22 C 6.780532 5.871456 4.864436 1.345254 8.919514 23 C 8.497851 8.005949 6.831164 2.305597 7.770776 24 C 8.904917 8.054478 7.015882 1.337810 6.861574 25 C 10.326069 9.365357 8.380076 2.445075 5.386704 26 C 11.299019 10.512666 9.445957 3.720376 4.827542 27 C 12.620045 11.740096 10.717209 4.868218 3.503547 28 C 13.051149 11.946904 11.039734 5.079677 2.585818 29 C 12.225492 10.956385 10.148798 4.239225 3.506325 30 C 10.859391 9.634384 8.799539 2.854080 4.828998 31 C 14.453741 13.299465 12.421784 6.478872 1.155950 32 H 2.155564 2.099801 3.135843 9.008173 16.492255 33 H 2.148136 3.240405 2.137808 6.614312 14.022204 34 H 4.461030 4.287567 3.771225 5.804507 13.179402 35 H 6.900258 5.694263 6.141746 7.814567 14.407352 36 H 6.328440 4.803498 4.206641 2.551375 9.743550 37 H 9.214175 8.902641 7.677115 3.339315 7.697974 38 H 11.127950 10.555171 9.403764 4.072121 5.623443 39 H 13.399243 12.629665 11.558543 5.825861 3.487301 40 H 12.736299 11.315087 10.612365 4.878688 3.490910 41 H 10.294599 8.915380 8.187168 2.505280 5.642464 42 H 4.211006 2.519362 2.057697 4.777169 11.987662 43 H 3.973959 3.246617 2.077261 4.533122 11.797391 11 12 13 14 15 11 C 0.000000 12 C 2.099673 0.000000 13 C 3.488153 2.533027 0.000000 14 C 4.371658 3.321379 1.560552 0.000000 15 C 4.276094 3.876399 2.591331 1.571117 0.000000 16 C 4.477052 4.116777 3.634256 2.577178 1.400744 17 C 5.008337 5.133375 4.779195 3.845382 2.399032 18 C 5.400772 5.878131 5.167598 4.384078 2.812968 19 C 5.205426 5.690380 4.486779 3.876575 2.433059 20 C 4.639434 4.755989 3.207683 2.602364 1.396721 21 C 5.726001 4.686737 2.500280 1.484836 2.448584 22 C 6.875701 5.551554 3.569344 2.579480 3.635798 23 C 8.865017 7.206086 5.640606 4.755175 5.871352 24 C 9.066140 7.631649 5.680818 4.812370 5.790547 25 C 10.430813 9.054834 7.000694 6.185720 7.072367 26 C 11.519126 10.000488 8.102553 7.315177 8.284362 27 C 12.789131 11.325056 9.342205 8.579399 9.486052 28 C 13.077140 11.787312 9.621386 8.873451 9.644367 29 C 12.135578 11.003361 8.719249 7.973836 8.630933 30 C 10.793022 9.637157 7.379763 6.598930 7.295432 31 C 14.450928 13.193547 10.993927 10.269126 11.000815 32 H 1.079336 3.141035 4.474346 5.325288 5.025340 33 H 3.156696 1.078043 2.865963 3.442797 4.277101 34 H 4.619599 3.901233 3.876601 2.812146 2.184504 35 H 6.191573 6.836521 6.238968 5.466756 3.896044 36 H 6.010508 5.294448 2.901790 2.196689 2.690807 37 H 9.689263 7.922991 6.554405 5.701748 6.832071 38 H 11.474576 9.818501 8.131385 7.355111 8.420453 39 H 13.640032 12.092001 10.208916 9.459923 10.414985 40 H 12.539159 11.555465 9.182560 8.470582 9.002104 41 H 10.116036 9.123904 6.772128 6.001523 6.565216 42 H 3.762147 3.337660 1.085886 2.189772 2.866455 43 H 4.116708 2.760237 1.090709 2.158258 3.514406 16 17 18 19 20 16 C 0.000000 17 C 1.385564 0.000000 18 C 2.437265 1.393355 0.000000 19 C 2.797948 2.385746 1.385817 0.000000 20 C 2.390055 2.712019 2.372125 1.364593 0.000000 21 C 3.562802 4.692269 5.009228 4.298823 3.027202 22 C 4.506783 5.670626 6.106147 5.508110 4.316449 23 C 6.454250 7.636012 8.248120 7.814940 6.691035 24 C 6.567908 7.642982 8.024608 7.421122 6.336194 25 C 7.880322 8.866346 9.128951 8.464397 7.456874 26 C 9.009226 10.035612 10.391188 9.791684 8.770443 27 C 10.239912 11.203903 11.470258 10.827259 9.862069 28 C 10.479358 11.339214 11.436939 10.704526 9.824576 29 C 9.532339 10.324256 10.307944 9.509045 8.676086 30 C 8.201118 9.048916 9.099261 8.318937 7.419332 31 C 11.841841 12.654581 12.692159 11.940128 11.111637 32 H 5.129711 5.412459 5.662154 5.534859 5.197981 33 H 4.452313 5.607481 6.496830 6.359488 5.342274 34 H 1.081319 2.123317 3.396138 3.877467 3.394649 35 H 3.401566 2.140954 1.086900 2.175834 3.375337 36 H 3.963474 4.874829 4.883990 3.937516 2.727873 37 H 7.309752 8.495989 9.185556 8.824150 7.716552 38 H 9.055102 10.152530 10.643839 10.129001 9.061768 39 H 11.121179 12.111992 12.438531 11.835405 10.855930 40 H 9.944955 10.637283 10.481948 9.622301 8.883215 41 H 7.536577 8.311697 8.247903 7.398498 6.544311 42 H 4.106656 5.066701 5.162185 4.236236 2.984043 43 H 4.489598 5.727654 6.201043 5.529528 4.215039 21 22 23 24 25 21 C 0.000000 22 C 1.379825 0.000000 23 C 3.800277 2.435296 0.000000 24 C 3.535251 2.234237 1.408247 0.000000 25 C 4.819049 3.620947 2.559487 1.475017 0.000000 26 C 6.032019 4.741787 3.022170 2.510740 1.403141 27 C 7.236071 6.003775 4.407558 3.782656 2.425259 28 C 7.441832 6.357342 5.225219 4.275775 2.800887 29 C 6.502458 5.576879 4.978166 3.766396 2.424654 30 C 5.134398 4.192024 3.804658 2.487789 1.403787 31 C 8.823358 7.772166 6.629012 5.705629 4.230754 32 H 6.655302 7.857016 9.903583 10.061474 11.407833 33 H 4.702408 5.321154 6.662279 7.259330 8.700587 34 H 3.892719 4.613960 6.265449 6.609058 7.984617 35 H 6.042990 7.099065 9.187906 8.933379 9.977354 36 H 1.083262 2.081929 4.460563 3.866342 4.930180 37 H 4.845514 3.496371 1.079243 2.238946 2.941082 38 H 6.207711 4.850897 2.715510 2.746891 2.167138 39 H 8.164580 6.886763 5.056737 4.655019 3.406116 40 H 6.987149 6.219503 5.921917 4.632493 3.406013 41 H 4.519538 3.815157 4.085806 2.683106 2.151456 42 H 2.709137 3.897491 6.113601 5.911879 7.105980 43 H 2.757726 3.468500 5.211019 5.370081 6.682695 26 27 28 29 30 26 C 0.000000 27 C 1.387071 0.000000 28 C 2.413161 1.402291 0.000000 29 C 2.791970 2.428983 1.403247 0.000000 30 C 2.418521 2.792726 2.413610 1.386132 0.000000 31 C 3.719955 2.452449 1.429868 2.454586 3.720932 32 H 12.527985 13.782513 14.022999 13.037940 11.708391 33 H 9.531302 10.882450 11.459953 10.786376 9.422826 34 H 8.998906 10.283484 10.661805 9.827670 8.477984 35 H 11.238759 12.272909 12.184451 11.035713 9.880420 36 H 6.252821 7.331768 7.333574 6.247565 4.944619 37 H 2.884783 4.216023 5.265698 5.303205 4.316909 38 H 1.082391 2.127439 3.385278 3.874194 3.407954 39 H 2.146260 1.082360 2.157633 3.409771 3.875077 40 H 3.874506 3.409456 2.158112 1.082543 2.145723 41 H 3.397461 3.874357 3.395341 2.142092 1.081648 42 H 8.291428 9.445646 9.576446 8.575023 7.289509 43 H 7.670150 8.923254 9.303637 8.513685 7.192418 31 32 33 34 35 31 C 0.000000 32 H 15.383662 0.000000 33 H 12.875682 4.169104 0.000000 34 H 12.050247 5.341456 4.021569 0.000000 35 H 13.397287 6.310439 7.479301 4.259392 0.000000 36 H 8.653591 6.848258 5.475652 4.528002 5.865503 37 H 6.596317 10.742688 7.274269 7.012709 10.109111 38 H 4.577993 12.512660 9.246118 8.917260 11.521580 39 H 2.674759 14.652492 11.582923 11.096824 13.244566 40 H 2.677043 13.392432 11.424260 10.339586 11.150046 41 H 4.593951 10.985504 9.021115 7.927664 9.012036 42 H 10.899889 4.606267 3.835591 4.579061 6.195971 43 H 10.677258 5.144291 2.753326 4.554112 7.280615 36 37 38 39 40 36 H 0.000000 37 H 5.537180 0.000000 38 H 6.599897 2.218837 0.000000 39 H 8.326334 4.655029 2.447432 0.000000 40 H 6.577182 6.325649 4.956696 4.303762 0.000000 41 H 4.152794 4.806389 4.303402 4.956712 2.471203 42 H 2.686600 7.089493 8.448630 10.364481 8.925179 43 H 3.300418 6.045992 7.615122 9.729289 9.057713 41 42 43 41 H 0.000000 42 H 6.579086 0.000000 43 H 6.710895 1.776344 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): 0.3068661 0.0580064 0.0548082 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 2788.1826686689 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.65D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.000931 -0.001161 0.000817 Rot= 1.000000 0.000022 -0.000022 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1215. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3344 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2575 1775. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392626 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006099 0.000066225 0.000031654 2 9 -0.000004681 -0.000009710 -0.000031241 3 9 -0.000083342 -0.000075663 -0.000059071 4 8 -0.000012004 0.000093978 0.000025430 5 1 0.000004022 -0.000003263 -0.000029300 6 7 0.000008451 0.000047573 -0.000039494 7 7 0.000005269 -0.000069159 -0.000025197 8 7 0.000018302 -0.000023334 -0.000036358 9 7 0.000014106 0.000036342 -0.000026742 10 7 -0.000036724 -0.000003553 -0.000008370 11 6 0.000004065 0.000060035 -0.000082113 12 6 -0.000026132 0.000023925 0.000132159 13 6 -0.000032241 -0.000009199 0.000051301 14 6 0.000000750 -0.000075741 0.000102338 15 6 -0.000032045 0.000039330 -0.000012985 16 6 0.000022534 0.000010645 0.000018343 17 6 -0.000008851 0.000035700 0.000017735 18 6 0.000023366 -0.000066497 0.000010109 19 6 -0.000064215 0.000089516 -0.000036747 20 6 0.000171281 -0.000013935 0.000109174 21 6 0.000018404 -0.000039867 -0.000131129 22 6 -0.000038155 -0.000074104 0.000047240 23 6 0.000021603 0.000011498 -0.000054751 24 6 -0.000035067 -0.000026083 0.000062420 25 6 0.000006496 0.000041065 -0.000013678 26 6 0.000008115 -0.000001716 -0.000028850 27 6 -0.000011744 0.000029524 0.000015254 28 6 -0.000022600 -0.000023054 -0.000035265 29 6 -0.000013302 0.000000428 0.000033259 30 6 0.000028735 -0.000058105 -0.000031944 31 6 0.000070966 0.000012902 0.000043631 32 1 0.000005673 0.000003502 -0.000020792 33 1 -0.000003440 -0.000006437 0.000009641 34 1 -0.000021010 -0.000013129 0.000001498 35 1 -0.000020670 0.000001250 -0.000003078 36 1 0.000020654 0.000018830 0.000012118 37 1 0.000000373 -0.000018704 -0.000005679 38 1 -0.000001872 -0.000010101 -0.000006679 39 1 -0.000000559 -0.000000972 0.000006656 40 1 -0.000000127 -0.000000555 0.000006272 41 1 0.000001224 0.000006353 -0.000007500 42 1 0.000001228 0.000001506 -0.000006064 43 1 0.000007064 -0.000007245 -0.000003206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171281 RMS 0.000041666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125909 RMS 0.000023602 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.06D-06 DEPred=-1.12D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 3.5676D-01 3.8061D-02 Trust test= 9.50D-01 RLast= 1.27D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00246 0.00323 0.00810 0.01054 0.01081 Eigenvalues --- 0.01175 0.01439 0.01511 0.01607 0.01734 Eigenvalues --- 0.01756 0.01779 0.01928 0.01975 0.02047 Eigenvalues --- 0.02054 0.02113 0.02116 0.02121 0.02137 Eigenvalues --- 0.02156 0.02157 0.02182 0.02187 0.02192 Eigenvalues --- 0.02193 0.02261 0.02281 0.02306 0.02338 Eigenvalues --- 0.02421 0.02461 0.02485 0.02506 0.03334 Eigenvalues --- 0.03887 0.04754 0.05453 0.06807 0.07381 Eigenvalues --- 0.07766 0.08575 0.09452 0.12593 0.12939 Eigenvalues --- 0.15787 0.15841 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16023 0.16094 Eigenvalues --- 0.16204 0.17110 0.20314 0.21549 0.22044 Eigenvalues --- 0.22152 0.22982 0.23355 0.23475 0.23662 Eigenvalues --- 0.23843 0.23992 0.24576 0.24873 0.24952 Eigenvalues --- 0.25018 0.25083 0.25212 0.25540 0.25781 Eigenvalues --- 0.26173 0.26834 0.27050 0.31053 0.31856 Eigenvalues --- 0.33563 0.34593 0.34957 0.35156 0.35244 Eigenvalues --- 0.35381 0.35527 0.35544 0.35595 0.35702 Eigenvalues --- 0.35812 0.36028 0.36057 0.36230 0.37158 Eigenvalues --- 0.38969 0.40995 0.41296 0.41496 0.42186 Eigenvalues --- 0.43076 0.43476 0.43752 0.44620 0.45302 Eigenvalues --- 0.45400 0.45996 0.46432 0.46848 0.47775 Eigenvalues --- 0.48559 0.48674 0.50341 0.51053 0.52697 Eigenvalues --- 0.53252 0.53785 0.54179 0.54289 0.55256 Eigenvalues --- 0.60022 0.65903 1.30759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.55500883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48085 -0.08632 -0.13709 -0.10692 -0.12966 RFO-DIIS coefs: -0.02837 0.00752 Iteration 1 RMS(Cart)= 0.00410773 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37719 -0.00007 0.00026 -0.00038 -0.00012 3.37707 R2 3.19354 -0.00004 0.00017 -0.00032 -0.00015 3.19338 R3 2.57965 0.00003 -0.00030 0.00025 -0.00005 2.57960 R4 2.62629 -0.00013 -0.00031 0.00016 -0.00015 2.62614 R5 1.82415 0.00000 -0.00012 0.00004 -0.00008 1.82407 R6 2.68388 -0.00009 0.00056 -0.00044 0.00013 2.68401 R7 2.57717 0.00000 0.00010 -0.00004 0.00007 2.57724 R8 2.49723 0.00010 -0.00018 0.00023 0.00006 2.49729 R9 2.57424 0.00005 -0.00006 0.00007 0.00002 2.57426 R10 2.49512 -0.00000 -0.00005 0.00003 -0.00002 2.49510 R11 2.55314 -0.00007 0.00010 -0.00017 -0.00007 2.55307 R12 2.73967 0.00005 -0.00012 0.00018 0.00007 2.73974 R13 2.54216 -0.00001 -0.00024 0.00016 -0.00008 2.54208 R14 2.52809 0.00003 0.00026 -0.00015 0.00011 2.52821 R15 2.18443 0.00000 0.00004 -0.00002 0.00003 2.18446 R16 2.03965 0.00002 -0.00011 0.00009 -0.00002 2.03963 R17 2.03721 0.00001 -0.00008 0.00006 -0.00002 2.03719 R18 2.94902 0.00000 -0.00008 0.00005 -0.00003 2.94898 R19 2.05203 0.00000 -0.00002 0.00001 -0.00001 2.05202 R20 2.06114 0.00001 -0.00004 0.00002 -0.00001 2.06113 R21 2.96898 -0.00001 0.00033 -0.00033 -0.00000 2.96898 R22 2.80593 -0.00010 0.00009 -0.00025 -0.00016 2.80577 R23 2.64702 -0.00001 -0.00010 0.00004 -0.00006 2.64697 R24 2.63942 -0.00004 0.00048 -0.00032 0.00016 2.63958 R25 2.61834 -0.00000 0.00002 -0.00002 -0.00001 2.61833 R26 2.04340 0.00001 0.00000 0.00003 0.00004 2.04344 R27 2.63306 -0.00003 0.00037 -0.00028 0.00009 2.63315 R28 2.61882 0.00003 -0.00027 0.00032 0.00005 2.61887 R29 2.05394 0.00002 -0.00009 0.00008 -0.00001 2.05393 R30 2.57871 0.00010 -0.00031 0.00033 0.00002 2.57873 R31 2.60749 0.00002 0.00005 -0.00005 -0.00000 2.60749 R32 2.04707 0.00002 -0.00005 0.00008 0.00003 2.04710 R33 2.66120 0.00001 -0.00027 0.00025 -0.00001 2.66119 R34 2.03947 0.00001 -0.00008 0.00006 -0.00002 2.03946 R35 2.78738 -0.00003 0.00013 -0.00013 0.00000 2.78738 R36 2.65155 -0.00001 0.00007 -0.00005 0.00002 2.65158 R37 2.65277 -0.00004 0.00011 -0.00013 -0.00003 2.65275 R38 2.62118 0.00003 -0.00005 0.00010 0.00005 2.62123 R39 2.04542 0.00001 -0.00013 0.00007 -0.00006 2.04536 R40 2.64995 -0.00002 0.00006 -0.00008 -0.00002 2.64993 R41 2.04536 0.00000 -0.00009 0.00004 -0.00004 2.04532 R42 2.65175 -0.00001 0.00006 -0.00004 0.00002 2.65177 R43 2.70206 0.00003 -0.00015 0.00013 -0.00002 2.70203 R44 2.61941 0.00004 -0.00010 0.00012 0.00002 2.61943 R45 2.04571 0.00000 -0.00008 0.00003 -0.00005 2.04566 R46 2.04402 0.00001 -0.00008 0.00006 -0.00002 2.04400 A1 1.55108 0.00001 -0.00010 0.00010 -0.00000 1.55108 A2 1.92154 0.00001 0.00002 0.00009 0.00011 1.92165 A3 1.79530 0.00005 -0.00035 0.00032 -0.00003 1.79527 A4 1.79216 0.00007 -0.00036 0.00038 0.00002 1.79218 A5 1.90839 -0.00001 0.00012 -0.00012 0.00001 1.90840 A6 2.11547 0.00004 -0.00011 0.00024 0.00013 2.11560 A7 2.25927 -0.00003 -0.00001 -0.00013 -0.00014 2.25913 A8 1.96799 -0.00002 0.00004 -0.00004 0.00000 1.96800 A9 2.00366 -0.00008 0.00045 -0.00046 -0.00001 2.00365 A10 2.15415 0.00003 -0.00022 0.00019 -0.00003 2.15412 A11 2.12536 0.00005 -0.00023 0.00027 0.00004 2.12540 A12 1.92526 -0.00002 0.00014 -0.00012 0.00002 1.92528 A13 2.21275 0.00002 0.00004 0.00004 0.00008 2.21284 A14 2.14517 0.00001 -0.00018 0.00008 -0.00011 2.14506 A15 1.96956 0.00001 -0.00011 0.00005 -0.00006 1.96949 A16 1.87834 -0.00001 0.00027 -0.00024 0.00004 1.87837 A17 1.90037 -0.00000 -0.00014 0.00008 -0.00006 1.90031 A18 1.92661 -0.00001 0.00040 -0.00020 0.00020 1.92681 A19 1.87914 0.00001 -0.00017 0.00015 -0.00002 1.87912 A20 1.90930 0.00000 -0.00027 0.00017 -0.00010 1.90920 A21 1.82859 0.00002 -0.00024 0.00035 0.00012 1.82871 A22 1.95585 -0.00001 0.00039 -0.00018 0.00022 1.95607 A23 1.94803 0.00001 -0.00048 0.00026 -0.00022 1.94781 A24 1.94913 -0.00000 0.00049 -0.00019 0.00030 1.94943 A25 1.92591 0.00000 0.00011 -0.00004 0.00007 1.92598 A26 1.85817 -0.00001 -0.00027 -0.00020 -0.00047 1.85770 A27 2.09718 -0.00001 0.00006 0.00008 0.00013 2.09732 A28 2.13666 -0.00002 0.00017 -0.00015 0.00002 2.13668 A29 2.04865 0.00003 -0.00021 0.00008 -0.00014 2.04851 A30 2.07448 -0.00000 0.00044 -0.00026 0.00017 2.07465 A31 2.14316 0.00001 0.00012 0.00012 0.00025 2.14340 A32 2.06429 -0.00001 -0.00055 0.00014 -0.00041 2.06388 A33 2.05742 0.00001 -0.00006 0.00003 -0.00004 2.05738 A34 2.08543 -0.00000 0.00035 -0.00017 0.00018 2.08562 A35 2.13939 -0.00000 -0.00030 0.00014 -0.00015 2.13924 A36 2.06443 0.00003 -0.00026 0.00036 0.00010 2.06453 A37 2.07410 -0.00002 0.00001 -0.00020 -0.00019 2.07391 A38 2.14347 -0.00001 0.00024 -0.00016 0.00008 2.14355 A39 2.08019 -0.00004 0.00064 -0.00075 -0.00011 2.08009 A40 2.04590 -0.00002 0.00043 -0.00046 -0.00004 2.04586 A41 2.08003 0.00003 -0.00013 0.00009 -0.00004 2.07999 A42 2.15639 -0.00001 -0.00033 0.00042 0.00009 2.15648 A43 2.24095 0.00002 0.00017 -0.00008 0.00009 2.24104 A44 2.03743 -0.00001 -0.00001 -0.00004 -0.00005 2.03738 A45 2.00479 -0.00001 -0.00016 0.00012 -0.00004 2.00475 A46 1.95848 0.00002 0.00000 0.00003 0.00003 1.95851 A47 2.19597 -0.00002 0.00009 -0.00012 -0.00003 2.19594 A48 2.12771 -0.00000 -0.00008 0.00010 0.00002 2.12773 A49 1.95447 0.00001 0.00009 -0.00000 0.00008 1.95455 A50 2.09734 -0.00002 -0.00010 -0.00003 -0.00012 2.09722 A51 2.23133 0.00001 0.00001 0.00003 0.00004 2.23137 A52 1.99268 -0.00002 -0.00004 -0.00008 -0.00012 1.99256 A53 2.10605 -0.00002 0.00002 -0.00001 0.00000 2.10605 A54 2.18439 0.00004 0.00002 0.00010 0.00011 2.18451 A55 2.11960 -0.00000 -0.00008 0.00006 -0.00002 2.11958 A56 2.08666 -0.00000 0.00007 -0.00008 -0.00000 2.08665 A57 2.07693 0.00000 0.00001 0.00001 0.00002 2.07695 A58 2.10715 -0.00000 0.00001 -0.00002 -0.00001 2.10714 A59 2.10866 -0.00000 0.00007 -0.00003 0.00004 2.10870 A60 2.06734 0.00001 -0.00008 0.00005 -0.00003 2.06731 A61 2.09080 0.00000 -0.00008 0.00004 -0.00004 2.09076 A62 2.09811 0.00000 -0.00004 0.00005 0.00001 2.09812 A63 2.09427 -0.00001 0.00011 -0.00009 0.00003 2.09430 A64 2.09342 -0.00000 0.00012 -0.00006 0.00006 2.09348 A65 2.09396 0.00000 -0.00007 0.00005 -0.00002 2.09393 A66 2.09581 -0.00000 -0.00005 0.00001 -0.00003 2.09577 A67 2.09142 0.00000 -0.00008 0.00004 -0.00004 2.09138 A68 2.09340 -0.00001 0.00012 -0.00009 0.00003 2.09343 A69 2.09837 0.00000 -0.00004 0.00005 0.00001 2.09838 A70 2.10664 -0.00000 0.00003 -0.00002 0.00001 2.10665 A71 2.08294 0.00000 0.00006 -0.00002 0.00004 2.08298 A72 2.09360 -0.00000 -0.00008 0.00004 -0.00005 2.09355 A73 3.14111 0.00001 0.00014 -0.00001 0.00013 3.14124 A74 3.14260 -0.00007 0.00055 -0.00221 -0.00167 3.14094 D1 -0.00740 0.00001 -0.00011 0.00020 0.00009 -0.00731 D2 3.08607 0.00001 0.00016 0.00047 0.00063 3.08670 D3 0.00072 -0.00001 -0.00003 -0.00001 -0.00004 0.00067 D4 3.13320 -0.00000 0.00018 -0.00009 0.00008 3.13328 D5 -2.81302 0.00002 0.00516 -0.00048 0.00467 -2.80835 D6 -0.69650 0.00002 0.00582 -0.00059 0.00523 -0.69126 D7 1.38586 0.00000 0.00542 -0.00079 0.00463 1.39049 D8 0.00263 0.00000 -0.00003 0.00005 0.00002 0.00265 D9 3.13716 -0.00000 0.00009 -0.00006 0.00003 3.13719 D10 -0.00281 -0.00000 -0.00002 -0.00003 -0.00006 -0.00287 D11 3.14050 -0.00000 0.00037 -0.00020 0.00018 3.14067 D12 -0.00052 0.00000 -0.00008 0.00002 -0.00006 -0.00058 D13 -3.13188 0.00000 0.00018 0.00003 0.00020 -3.13168 D14 -0.00133 -0.00000 0.00007 -0.00004 0.00003 -0.00130 D15 -3.13599 0.00000 -0.00005 0.00007 0.00001 -3.13597 D16 0.00222 -0.00000 0.00007 0.00001 0.00008 0.00230 D17 -3.14101 -0.00000 -0.00031 0.00017 -0.00014 -3.14115 D18 3.13248 -0.00000 -0.00022 0.00001 -0.00021 3.13227 D19 -0.01075 -0.00000 -0.00059 0.00016 -0.00043 -0.01118 D20 1.76543 -0.00002 -0.00107 -0.00048 -0.00155 1.76388 D21 -0.36449 -0.00001 -0.00169 -0.00010 -0.00179 -0.36628 D22 -2.43239 -0.00000 -0.00145 -0.00021 -0.00166 -2.43405 D23 -1.36366 -0.00001 -0.00076 -0.00048 -0.00124 -1.36489 D24 2.78961 -0.00000 -0.00138 -0.00009 -0.00147 2.78814 D25 0.72171 0.00000 -0.00113 -0.00021 -0.00134 0.72037 D26 0.01239 -0.00001 0.00022 -0.00034 -0.00012 0.01227 D27 -3.08325 -0.00001 -0.00004 -0.00059 -0.00063 -3.08387 D28 -0.01208 0.00001 -0.00025 0.00034 0.00009 -0.01200 D29 3.14150 0.00000 -0.00020 0.00013 -0.00007 3.14143 D30 1.13756 -0.00000 0.00040 -0.00002 0.00039 1.13794 D31 -0.98339 0.00001 -0.00020 0.00008 -0.00012 -0.98350 D32 -3.04654 0.00002 -0.00025 0.00048 0.00023 -3.04631 D33 -3.04311 -0.00001 0.00096 -0.00043 0.00053 -3.04258 D34 1.11913 -0.00001 0.00036 -0.00033 0.00003 1.11916 D35 -0.94402 0.00001 0.00031 0.00006 0.00037 -0.94364 D36 -0.96004 -0.00001 0.00076 -0.00024 0.00051 -0.95953 D37 -3.08098 -0.00000 0.00016 -0.00015 0.00001 -3.08097 D38 1.13906 0.00002 0.00011 0.00025 0.00035 1.13941 D39 -0.03103 0.00000 -0.00040 0.00087 0.00047 -0.03056 D40 -3.13177 -0.00000 -0.00083 0.00088 0.00006 -3.13171 D41 2.01453 0.00001 -0.00012 0.00108 0.00096 2.01549 D42 -1.08621 0.00001 -0.00055 0.00109 0.00054 -1.08567 D43 -2.16542 0.00000 0.00013 0.00080 0.00093 -2.16450 D44 1.01702 -0.00000 -0.00030 0.00081 0.00051 1.01753 D45 0.09663 0.00000 -0.00264 -0.00046 -0.00310 0.09353 D46 -3.04034 0.00000 -0.00230 -0.00028 -0.00258 -3.04292 D47 -1.92911 -0.00003 -0.00212 -0.00103 -0.00315 -1.93226 D48 1.21711 -0.00003 -0.00179 -0.00085 -0.00263 1.21447 D49 2.23596 -0.00002 -0.00262 -0.00066 -0.00328 2.23268 D50 -0.90101 -0.00001 -0.00228 -0.00047 -0.00276 -0.90377 D51 -3.11960 -0.00000 -0.00041 0.00002 -0.00038 -3.11999 D52 -0.03303 0.00000 -0.00021 0.00014 -0.00007 -0.03310 D53 -0.01684 -0.00000 0.00000 0.00001 0.00001 -0.01683 D54 3.06973 0.00000 0.00021 0.00012 0.00032 3.07006 D55 0.06226 -0.00001 0.00151 -0.00088 0.00063 0.06289 D56 -3.12439 0.00001 0.00049 0.00035 0.00085 -3.12354 D57 -3.03956 -0.00001 0.00109 -0.00087 0.00022 -3.03934 D58 0.05698 0.00001 0.00007 0.00037 0.00044 0.05742 D59 3.14051 -0.00001 0.00008 -0.00026 -0.00019 3.14032 D60 -0.04796 -0.00001 -0.00033 -0.00013 -0.00046 -0.04842 D61 0.05143 -0.00001 -0.00013 -0.00037 -0.00050 0.05092 D62 -3.13704 -0.00001 -0.00054 -0.00024 -0.00077 -3.13782 D63 -3.11493 0.00001 0.00013 0.00007 0.00020 -3.11473 D64 0.07750 0.00001 0.00021 0.00020 0.00041 0.07792 D65 0.07427 0.00000 0.00055 -0.00008 0.00048 0.07474 D66 -3.01649 0.00001 0.00064 0.00005 0.00069 -3.01580 D67 -0.03413 0.00001 -0.00047 0.00043 -0.00004 -0.03417 D68 3.05447 0.00000 -0.00056 0.00029 -0.00027 3.05420 D69 3.06459 0.00000 -0.00087 0.00066 -0.00021 3.06439 D70 -0.03112 -0.00001 0.00016 -0.00059 -0.00043 -0.03154 D71 0.06188 0.00000 -0.00034 0.00020 -0.00013 0.06175 D72 -3.13219 0.00001 -0.00004 0.00050 0.00046 -3.13174 D73 -3.08427 0.00000 -0.00067 0.00002 -0.00064 -3.08491 D74 0.00485 0.00000 -0.00037 0.00031 -0.00006 0.00479 D75 0.00622 0.00000 0.00017 -0.00018 -0.00001 0.00621 D76 3.13520 0.00000 0.00011 0.00004 0.00015 3.13535 D77 -3.12540 -0.00000 -0.00006 -0.00009 -0.00015 -3.12555 D78 0.00358 0.00000 -0.00012 0.00013 0.00001 0.00360 D79 -3.02327 -0.00001 -0.00199 -0.00022 -0.00221 -3.02548 D80 0.11699 -0.00001 -0.00202 -0.00022 -0.00224 0.11475 D81 0.13170 -0.00001 -0.00193 -0.00045 -0.00239 0.12932 D82 -3.01123 -0.00001 -0.00195 -0.00046 -0.00241 -3.01364 D83 -3.14064 0.00000 -0.00002 -0.00001 -0.00003 -3.14067 D84 0.00962 -0.00000 -0.00015 -0.00007 -0.00022 0.00940 D85 0.00228 -0.00000 0.00001 -0.00001 -0.00000 0.00228 D86 -3.13065 -0.00000 -0.00012 -0.00007 -0.00019 -3.13084 D87 3.13962 -0.00000 0.00004 -0.00000 0.00003 3.13965 D88 0.00047 0.00000 0.00003 0.00002 0.00006 0.00052 D89 -0.00328 0.00000 0.00002 -0.00001 0.00001 -0.00327 D90 3.14076 0.00000 0.00001 0.00002 0.00003 3.14079 D91 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00003 D92 -3.13916 0.00000 -0.00007 0.00003 -0.00004 -3.13920 D93 3.13312 0.00000 0.00014 0.00002 0.00016 3.13329 D94 -0.00603 0.00000 0.00006 0.00009 0.00015 -0.00588 D95 -0.00132 0.00000 -0.00005 0.00009 0.00004 -0.00128 D96 3.14091 0.00000 -0.00010 0.00015 0.00005 3.14096 D97 3.13783 0.00000 0.00003 0.00003 0.00006 3.13789 D98 -0.00312 0.00000 -0.00002 0.00008 0.00006 -0.00305 D99 0.00034 -0.00000 0.00007 -0.00011 -0.00003 0.00030 D100 3.14155 -0.00000 0.00008 -0.00004 0.00004 3.14158 D101 3.14129 -0.00000 0.00012 -0.00016 -0.00004 3.14125 D102 -0.00069 -0.00000 0.00013 -0.00009 0.00003 -0.00065 D103 0.00198 0.00000 -0.00006 0.00006 0.00001 0.00199 D104 3.14112 0.00000 -0.00005 0.00004 -0.00001 3.14110 D105 -3.13922 -0.00000 -0.00006 -0.00000 -0.00006 -3.13929 D106 -0.00009 -0.00000 -0.00005 -0.00003 -0.00009 -0.00018 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.019926 0.001800 NO RMS Displacement 0.004108 0.001200 NO Predicted change in Energy=-6.283779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.103762 5.337942 7.710938 2 9 0 -0.411352 7.455161 1.444048 3 9 0 2.940503 10.181605 4.786792 4 8 0 2.685078 5.920063 5.019989 5 1 0 1.749381 5.725316 4.884826 6 7 0 5.303891 6.042241 1.667635 7 7 0 4.962329 8.110886 2.514991 8 7 0 4.778435 7.164547 3.477450 9 7 0 1.868286 7.723683 8.747167 10 7 0 -0.030133 9.143779 15.987322 11 6 0 5.273285 7.388897 1.454160 12 6 0 4.986304 5.939818 2.946319 13 6 0 4.403475 7.530645 4.829234 14 6 0 2.883088 7.323406 5.113393 15 6 0 1.988367 8.115145 4.093087 16 6 0 1.152807 7.424540 3.206011 17 6 0 0.394701 8.148641 2.300068 18 6 0 0.387030 9.541754 2.272769 19 6 0 1.238801 10.220150 3.129991 20 6 0 2.020011 9.507995 3.992945 21 6 0 2.535471 7.835849 6.462856 22 6 0 2.168640 7.119282 7.583518 23 6 0 1.684389 5.503143 9.339583 24 6 0 1.606495 6.854061 9.729571 25 6 0 1.256433 7.329140 11.081398 26 6 0 1.113744 6.438409 12.156142 27 6 0 0.783053 6.901253 13.421234 28 6 0 0.588485 8.273868 13.632109 29 6 0 0.730231 9.173611 12.564637 30 6 0 1.062062 8.701395 11.304365 31 6 0 0.246735 8.755140 14.934441 32 1 0 5.490460 7.844676 0.500195 33 1 0 4.897640 5.030569 3.518646 34 1 0 1.108922 6.344961 3.162675 35 1 0 -0.317086 10.049221 1.618525 36 1 0 2.565268 8.910161 6.598729 37 1 0 1.503863 4.627814 9.944528 38 1 0 1.266599 5.375634 12.019600 39 1 0 0.677285 6.206965 14.244781 40 1 0 0.580013 10.233217 12.727479 41 1 0 1.171389 9.393087 10.480014 42 1 0 4.677578 8.571050 4.976087 43 1 0 4.959279 6.907279 5.530752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076887 0.000000 3 F 5.719427 5.462818 0.000000 4 O 2.813894 4.973104 4.275555 0.000000 5 H 2.874466 4.415891 4.613773 0.965258 0.000000 6 N 6.874473 5.891548 5.696409 4.255748 4.804716 7 N 6.546640 5.518455 3.679231 4.032443 4.650817 8 N 5.330365 5.581494 3.767627 2.882762 3.636930 9 N 2.611700 7.655351 4.782845 4.220432 4.350320 10 N 9.356091 14.645941 11.634158 11.749345 11.752360 11 C 7.307501 5.685033 4.934322 4.644506 5.191808 12 C 5.601152 5.804117 5.056225 3.097764 3.779086 13 C 4.289621 5.886233 3.028147 2.362890 3.210377 14 C 3.361051 4.933030 2.877372 1.420318 1.972670 15 C 4.562348 3.634782 2.378665 2.482527 2.528883 16 C 5.054956 2.356278 3.646387 2.811018 2.462049 17 C 6.332332 1.365066 4.098518 4.196469 3.793236 18 C 7.084694 2.382869 3.640048 5.093613 4.821208 19 C 6.750496 3.634636 2.375345 4.914729 4.852183 20 C 5.587471 4.077074 1.389694 3.790830 3.895813 21 C 2.825530 5.832420 2.911326 2.403015 2.749994 22 C 1.787069 6.668004 4.218445 2.876893 3.066245 23 C 1.689866 8.398927 6.647837 4.453548 4.460767 24 C 2.573086 8.548855 6.105996 4.920961 4.976549 25 C 4.005351 9.781406 7.112996 6.384920 6.419716 26 C 4.685190 10.867781 8.464980 7.325466 7.333797 27 C 6.065945 12.049332 9.485193 8.669565 8.671037 28 C 6.780560 12.256378 9.349390 9.170862 9.184648 29 C 6.336982 11.310340 8.148388 8.445633 8.479912 30 C 5.030971 10.047383 6.942501 7.061400 7.109145 31 C 8.203950 13.568852 10.595564 10.596204 10.603421 32 H 8.351542 5.989489 5.508034 5.657106 6.141038 33 H 5.047330 6.194191 5.654357 2.817918 3.501521 34 H 4.763454 2.549011 4.551076 2.472736 1.939060 35 H 8.073051 2.601630 4.546134 6.134566 5.799584 36 H 3.769714 6.127644 2.245103 3.383409 3.707610 37 H 2.419315 9.160792 7.714322 5.226496 5.183182 38 H 4.389399 10.907899 8.843801 7.162613 7.159633 39 H 6.743971 12.907436 10.505878 9.445122 9.433458 40 H 7.172950 11.662599 8.284267 9.079647 9.121173 41 H 4.998130 9.375997 6.013676 6.645677 6.715114 42 H 4.955495 6.294261 2.376373 3.316582 4.084222 43 H 3.920460 6.770894 3.917926 2.531297 3.481049 6 7 8 9 10 6 N 0.000000 7 N 2.261408 0.000000 8 N 2.193423 1.362241 0.000000 9 N 8.046763 6.968720 6.045785 0.000000 10 N 15.592459 14.404695 13.547568 7.618432 0.000000 11 C 1.363815 1.320350 2.094973 8.055685 15.569800 12 C 1.321508 2.213630 1.351027 6.823053 14.335193 13 C 3.608573 2.450453 1.449808 4.670615 12.114537 14 C 4.401694 3.419804 2.508762 3.793990 11.403638 15 C 4.601352 3.366728 3.011167 4.672058 12.108066 16 C 4.637763 3.932053 3.645059 5.595159 12.950561 17 C 5.379316 4.572838 4.644545 6.626999 13.729956 18 C 6.065336 4.799939 5.136809 6.886025 13.726667 19 C 6.009855 4.323411 4.688970 6.179099 12.964556 20 C 5.310592 3.576800 3.656007 5.080297 12.173776 21 C 5.820251 4.642298 3.793967 2.382392 9.950299 22 C 6.781407 5.871793 4.865478 1.345211 8.919479 23 C 8.500012 8.007513 6.833593 2.305552 7.770859 24 C 8.906436 8.055520 7.017594 1.337869 6.861545 25 C 10.327485 9.366329 8.381623 2.445130 5.386674 26 C 11.301463 10.514780 9.448648 3.720534 4.827569 27 C 12.622320 11.742048 10.719666 4.868370 3.503569 28 C 13.052350 11.947694 11.040986 5.079690 2.585819 29 C 12.225731 10.956068 10.148954 4.239167 3.506253 30 C 10.859593 9.633996 8.799655 2.853976 4.828942 31 C 14.454853 13.300174 12.422920 6.478865 1.155964 32 H 2.155573 2.099808 3.135857 9.008182 16.492899 33 H 2.148200 3.240350 2.137703 6.615684 14.023884 34 H 4.463692 4.287975 3.773080 5.802074 13.175827 35 H 6.903165 5.695000 6.143394 7.810347 14.400156 36 H 6.327772 4.802255 4.205670 2.551334 9.743529 37 H 9.216711 8.904538 7.679905 3.339293 7.698210 38 H 11.131364 10.558296 9.407525 4.072367 5.623455 39 H 13.402135 12.632280 11.561653 5.826034 3.487372 40 H 12.735754 11.313880 10.611622 4.878554 3.490806 41 H 10.293870 8.913858 8.186152 2.505062 5.642362 42 H 4.211056 2.519886 2.057750 4.778200 11.989072 43 H 3.973754 3.247075 2.077244 4.534984 11.799831 11 12 13 14 15 11 C 0.000000 12 C 2.099697 0.000000 13 C 3.488236 2.532941 0.000000 14 C 4.371192 3.321753 1.560535 0.000000 15 C 4.275752 3.877467 2.591582 1.571114 0.000000 16 C 4.477565 4.119167 3.634962 2.577248 1.400714 17 C 5.009327 5.136084 4.780049 3.845501 2.399127 18 C 5.401889 5.880556 5.168356 4.384121 2.813015 19 C 5.205907 5.691991 4.487318 3.876685 2.433197 20 C 4.638944 4.756702 3.207833 2.602448 1.396804 21 C 5.725595 4.686956 2.500262 1.484752 2.448088 22 C 6.876085 5.552836 3.570685 2.579462 3.634192 23 C 8.866574 7.208825 5.643354 4.755094 5.868618 24 C 9.067184 7.633575 5.682796 4.812388 5.788447 25 C 10.431797 9.056581 7.002430 6.185719 7.070362 26 C 11.521182 10.003308 8.105486 7.315335 8.281864 27 C 12.791046 11.327645 9.344841 8.579545 9.483704 28 C 13.077958 11.788754 9.622741 8.873394 9.642500 29 C 12.135372 11.003801 8.719434 7.973650 8.629625 30 C 10.792756 9.637579 7.379906 6.598722 7.294125 31 C 14.451672 13.194872 10.995139 10.269042 10.998993 32 H 1.079328 3.141048 4.474453 5.324632 5.024608 33 H 3.156727 1.078032 2.865698 3.443652 4.278839 34 H 4.620687 3.904490 3.877801 2.812529 2.184638 35 H 6.193270 6.839312 6.239838 5.466743 3.896052 36 H 6.009508 5.293813 2.900548 2.196594 2.691302 37 H 9.691155 7.926139 6.557470 5.701609 6.829025 38 H 11.477599 9.822369 8.135442 7.355444 8.417569 39 H 13.642587 12.095217 10.212206 9.460141 10.412348 40 H 12.538129 11.555076 9.181777 8.470269 9.001245 41 H 10.114761 9.123334 6.770996 6.001177 6.564559 42 H 3.762489 3.337463 1.085882 2.189900 2.866948 43 H 4.116936 2.759711 1.090702 2.158221 3.514561 16 17 18 19 20 16 C 0.000000 17 C 1.385561 0.000000 18 C 2.437202 1.393402 0.000000 19 C 2.797965 2.385882 1.385845 0.000000 20 C 2.389999 2.712068 2.372082 1.364604 0.000000 21 C 3.562018 4.691432 5.008268 4.298166 3.026918 22 C 4.504184 5.667564 6.102997 5.505805 4.315120 23 C 6.449422 7.629988 8.242171 7.810745 6.688648 24 C 6.564154 7.638186 8.019644 7.417561 6.334291 25 C 7.876646 8.861485 9.123786 8.460681 7.454973 26 C 9.004379 10.029163 10.384601 9.787166 8.768208 27 C 10.235298 11.197639 11.463741 10.822775 9.859909 28 C 10.475846 11.334389 11.431655 10.700720 9.822720 29 C 9.530042 10.321072 10.304168 9.506126 8.674632 30 C 8.198898 9.045898 9.095691 8.316143 7.417892 31 C 11.838393 12.649787 12.686859 11.936310 11.109799 32 H 5.129638 5.412828 5.662781 5.534917 5.197110 33 H 4.455627 5.611039 6.499892 6.361596 5.343506 34 H 1.081339 2.123078 3.395961 3.877503 3.394734 35 H 3.401419 2.140876 1.086894 2.175898 3.375325 36 H 3.963918 4.875424 4.884420 3.937985 2.728519 37 H 7.304281 8.489065 9.178781 8.819433 7.713878 38 H 9.049327 10.144903 10.636302 10.123994 9.059317 39 H 11.115892 12.104797 12.431176 11.830448 10.853564 40 H 9.943596 10.635351 10.479329 9.620080 8.882095 41 H 7.535692 8.310440 8.245981 7.396717 6.543350 42 H 4.107513 5.067794 5.163235 4.237072 2.984475 43 H 4.490123 5.728322 6.201643 5.529984 4.215195 21 22 23 24 25 21 C 0.000000 22 C 1.379825 0.000000 23 C 3.800186 2.435193 0.000000 24 C 3.535298 2.234254 1.408239 0.000000 25 C 4.819089 3.620956 2.559557 1.475018 0.000000 26 C 6.032218 4.741865 3.022146 2.510741 1.403153 27 C 7.236260 6.003858 4.407607 3.782679 2.425286 28 C 7.441828 6.357312 5.225295 4.275745 2.800856 29 C 6.502325 5.576812 4.978326 3.766398 2.424657 30 C 5.134229 4.191932 3.804797 2.487776 1.403773 31 C 8.823331 7.772118 6.629086 5.705587 4.230710 32 H 6.654725 7.857109 9.904733 10.062201 11.408533 33 H 4.702958 5.322908 6.665704 7.261704 8.702702 34 H 3.892170 4.611554 6.260512 6.605368 7.981012 35 H 6.041825 7.095388 9.180820 8.927390 9.970996 36 H 1.083280 2.081916 4.460494 3.866389 4.930213 37 H 4.845383 3.496242 1.079235 2.238954 2.941234 38 H 6.208067 4.851062 2.715382 2.746909 2.167144 39 H 8.164831 6.886863 5.056738 4.655028 3.406125 40 H 6.986894 6.219378 5.922085 4.632474 3.405993 41 H 4.519211 3.815022 4.086003 2.683121 2.151458 42 H 2.709174 3.898858 6.116480 5.913984 7.107840 43 H 2.757881 3.470801 5.215716 5.373460 6.685709 26 27 28 29 30 26 C 0.000000 27 C 1.387097 0.000000 28 C 2.413148 1.402282 0.000000 29 C 2.792003 2.429024 1.403256 0.000000 30 C 2.418534 2.792757 2.413597 1.386141 0.000000 31 C 3.719932 2.452413 1.429855 2.454558 3.720901 32 H 12.529738 13.784157 14.023578 13.037508 11.707893 33 H 9.534475 10.885336 11.461673 10.787124 9.423590 34 H 8.993955 10.278798 10.658358 9.825557 8.475972 35 H 11.230611 12.264744 12.177773 11.030908 9.875939 36 H 6.253106 7.332024 7.333552 6.247306 4.944312 37 H 2.884733 4.216109 5.265917 5.303560 4.317222 38 H 1.082358 2.127419 3.385230 3.874195 3.407945 39 H 2.146270 1.082337 2.157623 3.409791 3.875085 40 H 3.874515 3.409472 2.158119 1.082519 2.145717 41 H 3.397478 3.874379 3.395310 2.142065 1.081639 42 H 8.294713 9.448601 9.577876 8.575005 7.289447 43 H 7.674880 8.927520 9.306094 8.514497 7.193174 31 32 33 34 35 31 C 0.000000 32 H 15.384182 0.000000 33 H 12.877256 4.169135 0.000000 34 H 12.046859 5.341893 4.026006 0.000000 35 H 13.390525 6.311757 7.482693 4.259042 0.000000 36 H 8.653539 6.847198 5.475226 4.528539 5.865821 37 H 6.596546 10.744142 7.278179 7.007004 10.100982 38 H 4.577935 12.515345 9.250391 8.911205 11.512290 39 H 2.674733 14.654774 11.586427 11.091368 13.235333 40 H 2.677026 13.391195 11.424187 10.338460 11.146636 41 H 4.593896 10.984023 9.020929 7.927070 9.009554 42 H 10.901150 4.606735 3.835045 4.580310 6.197167 43 H 10.679515 5.144645 2.752165 4.555133 7.281301 36 37 38 39 40 36 H 0.000000 37 H 5.537097 0.000000 38 H 6.600399 2.218434 0.000000 39 H 8.326696 4.655011 2.447414 0.000000 40 H 6.576724 6.326046 4.956673 4.303762 0.000000 41 H 4.152168 4.806778 4.303408 4.956711 2.471162 42 H 2.685110 7.092741 8.453196 10.368217 8.923951 43 H 3.299000 6.051221 7.621481 9.734486 9.057191 41 42 43 41 H 0.000000 42 H 6.577410 0.000000 43 H 6.709885 1.776272 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): 0.3067879 0.0580142 0.0548263 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 2788.2456731766 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.67D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.002568 -0.002008 0.001372 Rot= 1.000000 0.000038 -0.000016 -0.000114 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2694. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3344 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2694. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3020 861. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392681 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025285 0.000056746 0.000006725 2 9 -0.000011835 0.000003466 -0.000030315 3 9 -0.000058894 -0.000067092 -0.000035162 4 8 0.000011404 0.000140473 -0.000016094 5 1 -0.000008482 -0.000010367 -0.000012205 6 7 -0.000001332 0.000063028 -0.000018054 7 7 0.000006754 -0.000054207 -0.000006137 8 7 0.000008691 -0.000011173 -0.000023229 9 7 -0.000003244 0.000029799 0.000030166 10 7 0.000029377 -0.000012385 -0.000022507 11 6 0.000001288 0.000018185 -0.000069589 12 6 -0.000007438 0.000022654 0.000104953 13 6 -0.000026891 -0.000006295 0.000016046 14 6 0.000017193 -0.000125228 0.000116548 15 6 -0.000027499 0.000101886 -0.000023026 16 6 -0.000014666 -0.000039931 0.000004565 17 6 0.000017691 0.000075419 0.000054102 18 6 0.000023051 -0.000102524 0.000000938 19 6 -0.000078299 0.000074996 -0.000062644 20 6 0.000153180 -0.000059683 0.000113677 21 6 0.000006775 -0.000004193 -0.000102593 22 6 -0.000041344 -0.000082423 0.000022861 23 6 0.000004486 -0.000002675 -0.000020647 24 6 -0.000017768 0.000009227 0.000019561 25 6 0.000015889 0.000019365 -0.000018107 26 6 -0.000008441 0.000029202 -0.000009880 27 6 0.000005043 0.000033142 -0.000028536 28 6 0.000024954 -0.000009573 -0.000017882 29 6 0.000001009 -0.000034273 0.000026230 30 6 0.000012065 -0.000042804 -0.000017876 31 6 -0.000054190 0.000024328 0.000053212 32 1 0.000006786 0.000008310 -0.000024267 33 1 -0.000006259 -0.000022438 0.000001895 34 1 -0.000006081 -0.000014236 -0.000013805 35 1 -0.000017550 0.000017896 -0.000006621 36 1 0.000021250 0.000017149 0.000008656 37 1 -0.000002341 -0.000019792 0.000005162 38 1 0.000003442 -0.000029151 -0.000010802 39 1 -0.000000518 -0.000009139 0.000019358 40 1 -0.000001783 0.000013538 0.000011054 41 1 0.000003766 0.000006198 -0.000013885 42 1 -0.000013475 0.000008654 -0.000006382 43 1 0.000008950 -0.000014077 -0.000005462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153180 RMS 0.000041761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126418 RMS 0.000023010 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -5.47D-07 DEPred=-6.28D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.31D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00324 0.00812 0.01056 0.01080 Eigenvalues --- 0.01174 0.01452 0.01514 0.01608 0.01742 Eigenvalues --- 0.01757 0.01776 0.01974 0.02039 0.02051 Eigenvalues --- 0.02076 0.02113 0.02119 0.02122 0.02146 Eigenvalues --- 0.02156 0.02157 0.02185 0.02189 0.02192 Eigenvalues --- 0.02259 0.02274 0.02292 0.02309 0.02407 Eigenvalues --- 0.02456 0.02481 0.02506 0.03202 0.03473 Eigenvalues --- 0.03997 0.04755 0.05463 0.06871 0.07337 Eigenvalues --- 0.07835 0.08587 0.09472 0.12525 0.13002 Eigenvalues --- 0.15775 0.15806 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16009 0.16052 0.16147 Eigenvalues --- 0.16180 0.17184 0.20345 0.21281 0.22043 Eigenvalues --- 0.22157 0.22989 0.23358 0.23564 0.23725 Eigenvalues --- 0.23887 0.24209 0.24511 0.24874 0.24971 Eigenvalues --- 0.25018 0.25199 0.25339 0.25611 0.25789 Eigenvalues --- 0.26123 0.26886 0.27079 0.31086 0.32611 Eigenvalues --- 0.33551 0.34601 0.34921 0.35156 0.35219 Eigenvalues --- 0.35387 0.35527 0.35544 0.35630 0.35704 Eigenvalues --- 0.35819 0.36031 0.36069 0.36292 0.37086 Eigenvalues --- 0.38707 0.40977 0.41253 0.41468 0.42176 Eigenvalues --- 0.42899 0.43651 0.44488 0.44574 0.45357 Eigenvalues --- 0.45534 0.46029 0.46447 0.47014 0.48005 Eigenvalues --- 0.48683 0.48712 0.50233 0.50974 0.52698 Eigenvalues --- 0.53194 0.53435 0.54214 0.54401 0.56316 Eigenvalues --- 0.59631 0.64144 1.30993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.63683013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37787 -0.07161 -0.03088 -0.20163 -0.02921 RFO-DIIS coefs: -0.00446 -0.01331 -0.02676 Iteration 1 RMS(Cart)= 0.00385778 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37707 -0.00005 0.00003 -0.00023 -0.00020 3.37687 R2 3.19338 -0.00001 0.00001 -0.00017 -0.00015 3.19323 R3 2.57960 0.00002 -0.00014 0.00016 0.00002 2.57962 R4 2.62614 -0.00009 -0.00026 0.00013 -0.00013 2.62601 R5 1.82407 0.00001 -0.00008 0.00004 -0.00004 1.82403 R6 2.68401 -0.00013 0.00033 -0.00044 -0.00011 2.68390 R7 2.57724 -0.00002 0.00007 -0.00005 0.00003 2.57726 R8 2.49729 0.00007 -0.00003 0.00013 0.00009 2.49738 R9 2.57426 0.00003 -0.00002 0.00004 0.00002 2.57428 R10 2.49510 0.00001 -0.00003 0.00002 -0.00001 2.49509 R11 2.55307 -0.00005 0.00001 -0.00010 -0.00010 2.55297 R12 2.73974 0.00003 0.00001 0.00007 0.00008 2.73982 R13 2.54208 0.00002 -0.00014 0.00012 -0.00001 2.54207 R14 2.52821 -0.00001 0.00021 -0.00018 0.00003 2.52824 R15 2.18446 -0.00003 0.00003 -0.00003 0.00000 2.18446 R16 2.03963 0.00003 -0.00005 0.00007 0.00002 2.03966 R17 2.03719 0.00002 -0.00005 0.00007 0.00002 2.03720 R18 2.94898 -0.00001 -0.00006 0.00002 -0.00004 2.94894 R19 2.05202 0.00000 0.00001 -0.00001 -0.00000 2.05202 R20 2.06113 0.00001 -0.00002 0.00002 0.00001 2.06114 R21 2.96898 -0.00000 0.00012 -0.00012 0.00000 2.96898 R22 2.80577 -0.00006 -0.00010 -0.00006 -0.00016 2.80562 R23 2.64697 0.00003 -0.00006 0.00007 0.00001 2.64698 R24 2.63958 -0.00008 0.00020 -0.00018 0.00002 2.63960 R25 2.61833 -0.00000 0.00001 -0.00002 -0.00001 2.61832 R26 2.04344 0.00002 0.00001 0.00005 0.00005 2.04349 R27 2.63315 -0.00006 0.00019 -0.00022 -0.00004 2.63311 R28 2.61887 0.00000 -0.00007 0.00015 0.00008 2.61894 R29 2.05393 0.00002 -0.00004 0.00007 0.00003 2.05396 R30 2.57873 0.00010 -0.00008 0.00022 0.00014 2.57886 R31 2.60749 0.00003 0.00006 -0.00003 0.00003 2.60752 R32 2.04710 0.00002 0.00002 0.00003 0.00005 2.04715 R33 2.66119 0.00002 -0.00014 0.00019 0.00005 2.66124 R34 2.03946 0.00002 -0.00004 0.00006 0.00002 2.03948 R35 2.78738 -0.00003 0.00006 -0.00011 -0.00005 2.78733 R36 2.65158 -0.00002 0.00005 -0.00005 -0.00001 2.65157 R37 2.65275 -0.00003 0.00001 -0.00005 -0.00005 2.65270 R38 2.62123 0.00001 0.00003 0.00001 0.00004 2.62127 R39 2.04536 0.00003 -0.00009 0.00010 0.00001 2.04537 R40 2.64993 -0.00001 -0.00000 -0.00003 -0.00003 2.64990 R41 2.04532 0.00002 -0.00006 0.00006 0.00000 2.04532 R42 2.65177 -0.00002 0.00003 -0.00005 -0.00001 2.65176 R43 2.70203 0.00004 -0.00007 0.00011 0.00004 2.70207 R44 2.61943 0.00003 -0.00001 0.00005 0.00004 2.61947 R45 2.04566 0.00002 -0.00006 0.00005 -0.00000 2.04566 R46 2.04400 0.00002 -0.00003 0.00004 0.00001 2.04401 A1 1.55108 0.00001 0.00001 0.00001 0.00002 1.55110 A2 1.92165 0.00002 0.00010 0.00006 0.00016 1.92181 A3 1.79527 0.00005 -0.00020 0.00026 0.00006 1.79533 A4 1.79218 0.00005 -0.00013 0.00021 0.00008 1.79226 A5 1.90840 -0.00001 0.00003 -0.00002 0.00001 1.90840 A6 2.11560 0.00003 0.00003 0.00010 0.00013 2.11573 A7 2.25913 -0.00002 -0.00007 -0.00008 -0.00014 2.25899 A8 1.96800 -0.00002 0.00009 -0.00011 -0.00002 1.96798 A9 2.00365 -0.00007 0.00020 -0.00030 -0.00011 2.00354 A10 2.15412 0.00003 -0.00012 0.00014 0.00002 2.15414 A11 2.12540 0.00004 -0.00007 0.00016 0.00009 2.12549 A12 1.92528 -0.00003 0.00010 -0.00014 -0.00004 1.92524 A13 2.21284 0.00000 0.00005 -0.00002 0.00003 2.21287 A14 2.14506 0.00002 -0.00015 0.00016 0.00000 2.14507 A15 1.96949 0.00002 -0.00005 0.00002 -0.00004 1.96946 A16 1.87837 -0.00000 0.00003 -0.00003 -0.00001 1.87836 A17 1.90031 -0.00001 0.00003 -0.00011 -0.00008 1.90023 A18 1.92681 -0.00002 0.00022 -0.00019 0.00003 1.92684 A19 1.87912 0.00001 -0.00005 0.00014 0.00009 1.87921 A20 1.90920 0.00001 -0.00017 0.00019 0.00001 1.90921 A21 1.82871 0.00000 0.00011 0.00003 0.00014 1.82885 A22 1.95607 -0.00001 0.00037 -0.00029 0.00008 1.95615 A23 1.94781 0.00003 -0.00018 0.00027 0.00008 1.94789 A24 1.94943 -0.00001 0.00016 -0.00004 0.00012 1.94956 A25 1.92598 0.00001 -0.00005 0.00015 0.00010 1.92608 A26 1.85770 -0.00002 -0.00041 -0.00010 -0.00051 1.85720 A27 2.09732 0.00002 0.00021 -0.00007 0.00014 2.09746 A28 2.13668 -0.00006 -0.00008 -0.00001 -0.00009 2.13659 A29 2.04851 0.00004 -0.00013 0.00009 -0.00004 2.04847 A30 2.07465 -0.00004 0.00029 -0.00030 -0.00000 2.07465 A31 2.14340 0.00003 0.00018 0.00012 0.00030 2.14371 A32 2.06388 0.00000 -0.00046 0.00016 -0.00030 2.06358 A33 2.05738 0.00001 -0.00003 0.00002 -0.00001 2.05737 A34 2.08562 -0.00003 0.00025 -0.00021 0.00004 2.08565 A35 2.13924 0.00002 -0.00024 0.00022 -0.00003 2.13921 A36 2.06453 0.00002 -0.00007 0.00024 0.00017 2.06469 A37 2.07391 -0.00000 -0.00011 -0.00004 -0.00015 2.07377 A38 2.14355 -0.00002 0.00017 -0.00020 -0.00003 2.14352 A39 2.08009 -0.00004 0.00026 -0.00052 -0.00026 2.07982 A40 2.04586 -0.00003 0.00009 -0.00021 -0.00012 2.04574 A41 2.07999 0.00004 0.00006 -0.00007 -0.00001 2.07998 A42 2.15648 -0.00001 -0.00016 0.00030 0.00014 2.15662 A43 2.24104 0.00004 0.00023 -0.00003 0.00020 2.24124 A44 2.03738 -0.00002 -0.00010 -0.00001 -0.00011 2.03727 A45 2.00475 -0.00002 -0.00013 0.00004 -0.00009 2.00466 A46 1.95851 0.00002 -0.00005 0.00010 0.00005 1.95856 A47 2.19594 -0.00000 0.00009 -0.00009 0.00000 2.19594 A48 2.12773 -0.00002 -0.00002 -0.00003 -0.00004 2.12769 A49 1.95455 -0.00001 0.00006 -0.00002 0.00004 1.95459 A50 2.09722 -0.00000 -0.00010 0.00002 -0.00008 2.09714 A51 2.23137 0.00001 0.00004 0.00000 0.00005 2.23142 A52 1.99256 0.00000 -0.00010 0.00002 -0.00008 1.99248 A53 2.10605 -0.00002 0.00000 -0.00004 -0.00003 2.10602 A54 2.18451 0.00002 0.00010 0.00002 0.00012 2.18462 A55 2.11958 0.00000 -0.00001 -0.00000 -0.00001 2.11957 A56 2.08665 -0.00000 0.00001 -0.00001 -0.00000 2.08665 A57 2.07695 -0.00000 -0.00000 0.00001 0.00001 2.07696 A58 2.10714 -0.00000 0.00001 -0.00002 -0.00001 2.10713 A59 2.10870 -0.00001 0.00004 -0.00003 0.00001 2.10871 A60 2.06731 0.00001 -0.00005 0.00005 0.00000 2.06732 A61 2.09076 0.00001 -0.00005 0.00005 0.00000 2.09076 A62 2.09812 0.00000 0.00001 0.00001 0.00001 2.09813 A63 2.09430 -0.00001 0.00005 -0.00006 -0.00001 2.09428 A64 2.09348 -0.00002 0.00007 -0.00006 0.00001 2.09349 A65 2.09393 0.00001 -0.00004 0.00005 0.00001 2.09394 A66 2.09577 0.00000 -0.00003 0.00001 -0.00002 2.09576 A67 2.09138 0.00001 -0.00004 0.00003 -0.00001 2.09137 A68 2.09343 -0.00001 0.00005 -0.00007 -0.00002 2.09341 A69 2.09838 0.00000 -0.00001 0.00003 0.00002 2.09840 A70 2.10665 -0.00000 0.00002 -0.00002 0.00000 2.10665 A71 2.08298 -0.00000 0.00003 -0.00002 0.00002 2.08299 A72 2.09355 0.00001 -0.00005 0.00003 -0.00002 2.09354 A73 3.14124 -0.00000 0.00010 -0.00008 0.00003 3.14127 A74 3.14094 0.00004 -0.00038 0.00111 0.00073 3.14167 D1 -0.00731 0.00001 -0.00017 0.00060 0.00043 -0.00688 D2 3.08670 0.00001 0.00036 0.00027 0.00063 3.08733 D3 0.00067 -0.00001 0.00013 -0.00047 -0.00033 0.00034 D4 3.13328 -0.00000 0.00012 -0.00014 -0.00002 3.13327 D5 -2.80835 0.00002 0.00429 -0.00042 0.00386 -2.80448 D6 -0.69126 0.00001 0.00476 -0.00061 0.00415 -0.68711 D7 1.39049 -0.00001 0.00437 -0.00076 0.00362 1.39410 D8 0.00265 0.00000 -0.00004 0.00009 0.00005 0.00270 D9 3.13719 -0.00000 0.00007 -0.00013 -0.00006 3.13713 D10 -0.00287 0.00000 0.00001 0.00000 0.00001 -0.00286 D11 3.14067 -0.00001 0.00024 -0.00025 -0.00001 3.14066 D12 -0.00058 0.00000 -0.00004 0.00013 0.00009 -0.00049 D13 -3.13168 0.00001 0.00019 0.00008 0.00028 -3.13140 D14 -0.00130 -0.00000 0.00005 -0.00014 -0.00009 -0.00139 D15 -3.13597 0.00000 -0.00006 0.00008 0.00002 -3.13595 D16 0.00230 -0.00000 0.00002 -0.00009 -0.00007 0.00223 D17 -3.14115 0.00000 -0.00020 0.00015 -0.00004 -3.14119 D18 3.13227 -0.00000 -0.00024 -0.00003 -0.00027 3.13200 D19 -0.01118 0.00000 -0.00045 0.00021 -0.00025 -0.01143 D20 1.76388 -0.00001 -0.00131 -0.00016 -0.00147 1.76240 D21 -0.36628 0.00000 -0.00157 0.00009 -0.00148 -0.36776 D22 -2.43405 -0.00000 -0.00139 -0.00005 -0.00144 -2.43549 D23 -1.36489 -0.00001 -0.00103 -0.00022 -0.00125 -1.36614 D24 2.78814 0.00000 -0.00129 0.00003 -0.00125 2.78688 D25 0.72037 -0.00000 -0.00111 -0.00011 -0.00122 0.71916 D26 0.01227 -0.00001 0.00016 -0.00056 -0.00041 0.01187 D27 -3.08387 -0.00001 -0.00035 -0.00025 -0.00060 -3.08447 D28 -0.01200 0.00000 -0.00006 0.00021 0.00015 -0.01184 D29 3.14143 0.00000 -0.00014 0.00014 -0.00000 3.14143 D30 1.13794 -0.00001 0.00092 -0.00003 0.00089 1.13883 D31 -0.98350 -0.00000 0.00031 0.00032 0.00063 -0.98287 D32 -3.04631 0.00003 0.00074 0.00038 0.00112 -3.04519 D33 -3.04258 -0.00002 0.00107 -0.00020 0.00087 -3.04171 D34 1.11916 -0.00001 0.00046 0.00015 0.00061 1.11978 D35 -0.94364 0.00002 0.00090 0.00021 0.00110 -0.94254 D36 -0.95953 -0.00002 0.00095 -0.00000 0.00095 -0.95857 D37 -3.08097 -0.00000 0.00034 0.00035 0.00070 -3.08028 D38 1.13941 0.00003 0.00078 0.00041 0.00118 1.14059 D39 -0.03056 0.00001 0.00005 0.00045 0.00050 -0.03006 D40 -3.13171 0.00001 -0.00005 0.00029 0.00024 -3.13148 D41 2.01549 -0.00000 0.00054 0.00027 0.00081 2.01630 D42 -1.08567 -0.00000 0.00044 0.00011 0.00055 -1.08512 D43 -2.16450 -0.00001 0.00032 0.00036 0.00068 -2.16381 D44 1.01753 -0.00001 0.00022 0.00020 0.00042 1.01795 D45 0.09353 0.00001 -0.00240 -0.00020 -0.00261 0.09092 D46 -3.04292 0.00001 -0.00196 -0.00026 -0.00222 -3.04514 D47 -1.93226 -0.00002 -0.00240 -0.00049 -0.00289 -1.93515 D48 1.21447 -0.00002 -0.00196 -0.00055 -0.00251 1.21197 D49 2.23268 -0.00000 -0.00232 -0.00047 -0.00279 2.22990 D50 -0.90377 -0.00000 -0.00188 -0.00052 -0.00240 -0.90617 D51 -3.11999 0.00000 -0.00027 0.00004 -0.00023 -3.12022 D52 -0.03310 -0.00000 0.00003 -0.00021 -0.00018 -0.03328 D53 -0.01683 -0.00000 -0.00017 0.00019 0.00002 -0.01682 D54 3.07006 -0.00001 0.00012 -0.00005 0.00007 3.07012 D55 0.06289 -0.00001 0.00093 -0.00061 0.00032 0.06320 D56 -3.12354 0.00000 0.00061 -0.00001 0.00060 -3.12294 D57 -3.03934 -0.00001 0.00083 -0.00077 0.00006 -3.03928 D58 0.05742 0.00000 0.00051 -0.00017 0.00034 0.05776 D59 3.14032 -0.00001 0.00014 -0.00048 -0.00034 3.13998 D60 -0.04842 -0.00000 -0.00040 0.00010 -0.00030 -0.04872 D61 0.05092 -0.00000 -0.00017 -0.00024 -0.00041 0.05051 D62 -3.13782 0.00000 -0.00070 0.00034 -0.00036 -3.13818 D63 -3.11473 0.00001 0.00010 0.00019 0.00029 -3.11444 D64 0.07792 0.00001 0.00020 0.00031 0.00051 0.07843 D65 0.07474 -0.00000 0.00065 -0.00040 0.00025 0.07499 D66 -3.01580 0.00000 0.00075 -0.00028 0.00047 -3.01533 D67 -0.03417 0.00001 -0.00033 0.00043 0.00010 -0.03407 D68 3.05420 0.00000 -0.00044 0.00030 -0.00013 3.05407 D69 3.06439 0.00000 -0.00058 0.00046 -0.00012 3.06427 D70 -0.03154 -0.00001 -0.00025 -0.00015 -0.00040 -0.03194 D71 0.06175 0.00001 -0.00022 0.00055 0.00032 0.06207 D72 -3.13174 0.00001 0.00035 0.00019 0.00054 -3.13119 D73 -3.08491 0.00001 -0.00065 0.00060 -0.00005 -3.08496 D74 0.00479 0.00001 -0.00008 0.00025 0.00017 0.00496 D75 0.00621 0.00000 -0.00007 0.00026 0.00019 0.00639 D76 3.13535 0.00001 0.00001 0.00034 0.00035 3.13570 D77 -3.12555 -0.00000 -0.00006 -0.00010 -0.00016 -3.12571 D78 0.00360 0.00000 0.00002 -0.00002 -0.00000 0.00360 D79 -3.02548 -0.00001 -0.00182 -0.00034 -0.00216 -3.02764 D80 0.11475 -0.00001 -0.00188 -0.00023 -0.00212 0.11264 D81 0.12932 -0.00001 -0.00191 -0.00042 -0.00233 0.12699 D82 -3.01364 -0.00001 -0.00198 -0.00031 -0.00229 -3.01592 D83 -3.14067 0.00000 -0.00005 0.00006 0.00001 -3.14066 D84 0.00940 -0.00000 -0.00020 0.00004 -0.00016 0.00924 D85 0.00228 -0.00000 0.00002 -0.00005 -0.00003 0.00225 D86 -3.13084 -0.00000 -0.00013 -0.00007 -0.00020 -3.13104 D87 3.13965 -0.00000 0.00006 -0.00006 0.00000 3.13965 D88 0.00052 -0.00000 0.00008 -0.00008 -0.00000 0.00052 D89 -0.00327 0.00000 -0.00001 0.00005 0.00004 -0.00323 D90 3.14079 0.00000 0.00001 0.00003 0.00004 3.14083 D91 -0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00001 D92 -3.13920 -0.00000 -0.00005 0.00001 -0.00003 -3.13923 D93 3.13329 0.00000 0.00014 0.00004 0.00018 3.13347 D94 -0.00588 0.00000 0.00009 0.00003 0.00013 -0.00575 D95 -0.00128 -0.00000 -0.00002 0.00001 -0.00001 -0.00129 D96 3.14096 -0.00000 -0.00002 -0.00005 -0.00007 3.14089 D97 3.13789 0.00000 0.00003 0.00001 0.00004 3.13793 D98 -0.00305 -0.00000 0.00003 -0.00004 -0.00002 -0.00307 D99 0.00030 0.00000 0.00002 -0.00000 0.00002 0.00032 D100 3.14158 0.00000 0.00006 -0.00003 0.00003 -3.14157 D101 3.14125 0.00000 0.00002 0.00006 0.00008 3.14133 D102 -0.00065 0.00000 0.00007 0.00003 0.00009 -0.00056 D103 0.00199 -0.00000 -0.00001 -0.00003 -0.00003 0.00196 D104 3.14110 -0.00000 -0.00003 -0.00000 -0.00003 3.14107 D105 -3.13929 -0.00000 -0.00005 0.00000 -0.00005 -3.13934 D106 -0.00018 0.00000 -0.00007 0.00003 -0.00004 -0.00022 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018663 0.001800 NO RMS Displacement 0.003858 0.001200 NO Predicted change in Energy=-3.684601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.102695 5.337403 7.710841 2 9 0 -0.413743 7.452559 1.448837 3 9 0 2.941722 10.180235 4.786747 4 8 0 2.688681 5.918910 5.020674 5 1 0 1.753531 5.723516 4.882860 6 7 0 5.304372 6.045469 1.664860 7 7 0 4.960278 8.113109 2.513455 8 7 0 4.779591 7.166094 3.475873 9 7 0 1.870120 7.723285 8.747251 10 7 0 -0.030886 9.145680 15.986217 11 6 0 5.270899 7.392141 1.451835 12 6 0 4.988954 5.941977 2.944045 13 6 0 4.405727 7.530839 4.828369 14 6 0 2.885777 7.322340 5.113816 15 6 0 1.989373 8.113525 4.094556 16 6 0 1.152754 7.422585 3.208730 17 6 0 0.393014 8.146387 2.303926 18 6 0 0.384519 9.539482 2.276892 19 6 0 1.237215 10.218423 3.132829 20 6 0 2.020268 9.506397 3.994333 21 6 0 2.538685 7.834760 6.463332 22 6 0 2.170297 7.118557 7.583735 23 6 0 1.681864 5.502955 9.338989 24 6 0 1.605926 6.853928 9.729269 25 6 0 1.255659 7.329404 11.080872 26 6 0 1.107944 6.438477 12.154771 27 6 0 0.777110 6.901724 13.419702 28 6 0 0.587457 8.274910 13.631225 29 6 0 0.734244 9.174838 12.564600 30 6 0 1.066166 8.702210 11.304481 31 6 0 0.245492 8.756605 14.933368 32 1 0 5.485792 7.848641 0.497684 33 1 0 4.902884 5.032366 3.516212 34 1 0 1.108968 6.342979 3.165255 35 1 0 -0.321128 10.046542 1.623956 36 1 0 2.569958 8.909023 6.599467 37 1 0 1.499431 4.627736 9.943541 38 1 0 1.256790 5.375199 12.017688 39 1 0 0.667409 6.207289 14.242612 40 1 0 0.587842 10.234894 12.727974 41 1 0 1.179346 9.394056 10.480771 42 1 0 4.679290 8.571303 4.975797 43 1 0 4.962713 6.907246 5.528753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072415 0.000000 3 F 5.719031 5.462693 0.000000 4 O 2.813988 4.973443 4.275236 0.000000 5 H 2.875496 4.413522 4.613391 0.965235 0.000000 6 N 6.877935 5.892657 5.694259 4.256683 4.802879 7 N 6.548522 5.518137 3.676335 4.032469 4.648382 8 N 5.333370 5.582262 3.765794 2.883363 3.635613 9 N 2.611641 7.652201 4.782314 4.220567 4.352722 10 N 9.356121 14.640652 11.633350 11.749520 11.754995 11 C 7.309899 5.684964 4.931549 4.644876 5.189231 12 C 5.605207 5.805742 5.054655 3.099061 3.778186 13 C 4.292291 5.886821 3.027266 2.362953 3.209912 14 C 3.361210 4.933140 2.877094 1.420260 1.972704 15 C 4.560396 3.634787 2.378527 2.482551 2.527683 16 C 5.051671 2.356276 3.646255 2.811273 2.459772 17 C 6.328359 1.365076 4.098396 4.196720 3.791069 18 C 7.080777 2.382887 3.639948 5.093726 4.819425 19 C 6.747711 3.634762 2.375342 4.914928 4.851121 20 C 5.585673 4.077035 1.389624 3.790807 3.894973 21 C 2.825448 5.831645 2.911122 2.402965 2.751674 22 C 1.786963 6.665268 4.218069 2.877004 3.068315 23 C 1.689784 8.393273 6.647338 4.453599 4.462160 24 C 2.573067 8.544178 6.105505 4.921125 4.978684 25 C 4.005327 9.776409 7.112387 6.385064 6.422002 26 C 4.685126 10.860982 8.464707 7.325573 7.335438 27 C 6.065918 12.042556 9.484834 8.669699 8.672903 28 C 6.780549 12.251092 9.348669 9.171012 9.187124 29 C 6.336998 11.306826 8.147317 8.445810 8.482906 30 C 5.030961 10.044176 6.941406 7.061553 7.112124 31 C 8.203965 13.563470 10.594823 10.596375 10.605966 32 H 8.353520 5.988830 5.504969 5.657308 6.138053 33 H 5.052625 6.196604 5.653404 2.819940 3.501977 34 H 4.760361 2.548707 4.551127 2.473441 1.936327 35 H 8.068525 2.601537 4.546132 6.134655 5.797691 36 H 3.769610 6.128030 2.245026 3.383409 3.709548 37 H 2.419195 9.154226 7.713817 5.226477 5.184187 38 H 4.389295 10.899849 8.843860 7.162690 7.160576 39 H 6.743944 12.899623 10.505721 9.445255 9.434970 40 H 7.172992 11.660338 8.282923 9.079851 9.124537 41 H 4.998152 9.374603 6.012150 6.645855 6.718569 42 H 4.957562 6.295239 2.375615 3.316584 4.083943 43 H 3.924999 6.771216 3.917580 2.531042 3.480983 6 7 8 9 10 6 N 0.000000 7 N 2.261338 0.000000 8 N 2.193391 1.362253 0.000000 9 N 8.047945 6.968590 6.046728 0.000000 10 N 15.594152 14.404626 13.548733 7.618377 0.000000 11 C 1.363828 1.320347 2.095044 8.055932 15.570231 12 C 1.321557 2.213604 1.350975 6.824763 14.337390 13 C 3.608557 2.450590 1.449848 4.671614 12.115644 14 C 4.401739 3.419174 2.508745 3.793964 11.403534 15 C 4.601032 3.365435 3.010931 4.670554 12.106131 16 C 4.638525 3.931599 3.645696 5.592875 12.947364 17 C 5.379934 4.572188 4.645049 6.623994 13.725282 18 C 6.065283 4.798757 5.136845 6.882668 13.721269 19 C 6.009179 4.321708 4.688583 6.176408 12.960265 20 C 5.309408 3.574621 3.655090 5.078608 12.171386 21 C 5.820303 4.641456 3.793901 2.382371 9.950204 22 C 6.782848 5.872041 4.866745 1.345204 8.919425 23 C 8.503478 8.009295 6.836525 2.305528 7.771011 24 C 8.908804 8.056375 7.019584 1.337886 6.861537 25 C 10.329659 9.366911 8.383363 2.445095 5.386694 26 C 11.304986 10.516646 9.451650 3.720596 4.827615 27 C 12.625592 11.743618 10.722382 4.868411 3.503598 28 C 13.054256 11.947910 11.042402 5.079638 2.585841 29 C 12.226339 10.955005 10.149130 4.239029 3.506243 30 C 10.860154 9.632927 8.799788 2.853780 4.828959 31 C 14.456688 13.300283 12.424249 6.478827 1.155966 32 H 2.155607 2.099867 3.135952 9.008005 16.492747 33 H 2.148272 3.240338 2.137667 6.618344 14.027205 34 H 4.465547 4.288448 3.774582 5.800283 13.173135 35 H 6.903370 5.694087 6.143608 7.806435 14.393413 36 H 6.326714 4.800271 4.204416 2.551220 9.743279 37 H 9.220852 8.906821 7.683323 3.339303 7.698546 38 H 11.136123 10.561364 9.411697 4.072522 5.623510 39 H 13.406247 12.634635 11.565121 5.826127 3.487394 40 H 12.735361 11.311788 10.610828 4.878377 3.490754 41 H 10.293161 8.911475 8.184997 2.504743 5.642366 42 H 4.211042 2.520322 2.057777 4.778539 11.989371 43 H 3.973546 3.247481 2.077223 4.537486 11.802761 11 12 13 14 15 11 C 0.000000 12 C 2.099800 0.000000 13 C 3.488372 2.532847 0.000000 14 C 4.370788 3.322147 1.560513 0.000000 15 C 4.274667 3.877728 2.591673 1.571115 0.000000 16 C 4.477357 4.120520 3.635490 2.577358 1.400720 17 C 5.008863 5.137298 4.780541 3.845569 2.399124 18 C 5.400787 5.881152 5.168635 4.384079 2.812972 19 C 5.204249 5.692026 4.487475 3.876772 2.433363 20 C 4.636915 4.756185 3.207626 2.602394 1.396815 21 C 5.725033 4.687411 2.500263 1.484668 2.447561 22 C 6.876684 5.554808 3.571998 2.579523 3.632776 23 C 8.868900 7.212828 5.646011 4.755171 5.866320 24 C 9.068495 7.636477 5.684708 4.812466 5.786501 25 C 10.432854 9.059271 7.004092 6.185717 7.068366 26 C 11.523563 10.007308 8.108316 7.315528 8.279479 27 C 12.793142 11.331378 9.347387 8.579693 9.481370 28 C 13.078664 11.791165 9.624090 8.873326 9.640512 29 C 12.134776 11.004954 8.719621 7.973394 8.628057 30 C 10.792158 9.638674 7.380027 6.598435 7.292590 31 C 14.452273 13.197212 10.996411 10.268973 10.997023 32 H 1.079340 3.141162 4.474636 5.324073 5.023206 33 H 3.156837 1.078042 2.865535 3.444567 4.279785 34 H 4.621495 3.906920 3.878864 2.813021 2.184844 35 H 6.192434 6.840107 6.240208 5.466685 3.896003 36 H 6.007838 5.293109 2.899349 2.196466 2.691556 37 H 9.694069 7.930760 6.560454 5.701674 6.826521 38 H 11.481218 9.827577 8.139342 7.355841 8.414934 39 H 13.645511 12.099742 10.215419 9.460413 10.409821 40 H 12.536489 11.555266 9.181062 8.469880 9.000022 41 H 10.112871 9.123168 6.769842 6.000676 6.563509 42 H 3.762809 3.337253 1.085880 2.189897 2.867368 43 H 4.117203 2.759194 1.090706 2.158272 3.514652 16 17 18 19 20 16 C 0.000000 17 C 1.385555 0.000000 18 C 2.437162 1.393384 0.000000 19 C 2.798142 2.386019 1.385885 0.000000 20 C 2.389984 2.712021 2.371997 1.364676 0.000000 21 C 3.561338 4.690594 5.007274 4.297433 3.026398 22 C 4.502054 5.664940 6.100201 5.503669 4.313710 23 C 6.445542 7.625023 8.237103 7.807034 6.686360 24 C 6.560957 7.633958 8.015107 7.414094 6.332200 25 C 7.873366 8.856997 9.118848 8.456841 7.452715 26 C 9.000118 10.023334 10.378442 9.782645 8.765684 27 C 10.231146 11.191835 11.457491 10.818130 9.857349 28 C 10.472556 11.329697 11.426338 10.696530 9.820346 29 C 9.527741 10.317731 10.300107 9.502650 8.672558 30 C 8.196714 9.042790 9.091920 8.312885 7.415880 31 C 11.835111 12.645035 12.681427 11.932022 11.107407 32 H 5.128988 5.411797 5.661052 5.532654 5.194667 33 H 4.457709 5.612993 6.501202 6.362334 5.343691 34 H 1.081368 2.122912 3.395828 3.877700 3.394857 35 H 3.401321 2.140783 1.086911 2.175931 3.375290 36 H 3.964223 4.875692 4.884493 3.938060 2.728688 37 H 7.299935 8.483441 9.173101 8.815346 7.711399 38 H 9.044354 10.138183 10.629450 10.119185 9.056705 39 H 11.111213 12.098248 12.424250 11.825446 10.850879 40 H 9.942042 10.632995 10.476165 9.617108 8.880260 41 H 7.534586 8.308778 8.243575 7.394267 6.541685 42 H 4.108350 5.068689 5.163963 4.237619 2.984640 43 H 4.490420 5.728623 6.201864 5.530251 4.215212 21 22 23 24 25 21 C 0.000000 22 C 1.379840 0.000000 23 C 3.800113 2.435088 0.000000 24 C 3.535309 2.234247 1.408266 0.000000 25 C 4.819047 3.620910 2.559633 1.474990 0.000000 26 C 6.032338 4.741885 3.022121 2.510707 1.403150 27 C 7.236351 6.003873 4.407647 3.782660 2.425292 28 C 7.441755 6.357254 5.225395 4.275715 2.800853 29 C 6.502098 5.576697 4.978481 3.766372 2.424655 30 C 5.133956 4.191779 3.804928 2.487726 1.403747 31 C 8.823266 7.772077 6.629214 5.705577 4.230728 32 H 6.653915 7.857331 9.906603 10.063049 11.409097 33 H 4.704079 5.325784 6.670919 7.265679 8.706476 34 H 3.891891 4.609870 6.256904 6.602599 7.978192 35 H 6.040702 7.092197 9.174852 8.922019 9.965057 36 H 1.083306 2.081894 4.460380 3.866320 4.930068 37 H 4.845297 3.496131 1.079246 2.239014 2.941420 38 H 6.208346 4.851157 2.715223 2.746889 2.167150 39 H 8.165019 6.886925 5.056751 4.655022 3.406139 40 H 6.986570 6.219237 5.922275 4.632457 3.405994 41 H 4.518741 3.814800 4.086179 2.683091 2.151449 42 H 2.708772 3.899597 6.118559 5.915271 7.108833 43 H 2.758555 3.473498 5.220527 5.377284 6.689281 26 27 28 29 30 26 C 0.000000 27 C 1.387119 0.000000 28 C 2.413154 1.402266 0.000000 29 C 2.792004 2.429009 1.403249 0.000000 30 C 2.418518 2.792752 2.413605 1.386164 0.000000 31 C 3.719965 2.452425 1.429876 2.454559 3.720925 32 H 12.531632 13.785749 14.023740 13.036352 11.706773 33 H 9.539571 10.890162 11.465187 10.789391 9.425778 34 H 8.990023 10.275018 10.655556 9.823825 8.474361 35 H 11.223122 12.257065 12.171225 11.025941 9.871392 36 H 6.253198 7.332064 7.333351 6.246864 4.943816 37 H 2.884715 4.216214 5.266174 5.303922 4.317547 38 H 1.082361 2.127443 3.385238 3.874200 3.407933 39 H 2.146299 1.082338 2.157601 3.409771 3.875082 40 H 3.874513 3.409447 2.158101 1.082517 2.145750 41 H 3.397473 3.874381 3.395318 2.142082 1.081646 42 H 8.297055 9.450610 9.578486 8.574239 7.288624 43 H 7.680045 8.932321 9.309319 8.516164 7.194720 31 32 33 34 35 31 C 0.000000 32 H 15.384216 0.000000 33 H 12.880710 4.169256 0.000000 34 H 12.044071 5.342241 4.029228 0.000000 35 H 13.383775 6.310276 7.484177 4.258774 0.000000 36 H 8.653339 6.845309 5.475169 4.529115 5.865837 37 H 6.596839 10.746605 7.284078 7.002834 10.094226 38 H 4.577971 12.518501 9.256707 8.906403 11.503953 39 H 2.674728 14.657213 11.592039 11.086985 13.226774 40 H 2.676995 13.388954 11.425517 10.337512 11.142752 41 H 4.593914 10.981612 9.021871 7.926588 9.006683 42 H 10.901656 4.607188 3.834639 4.581560 6.198013 43 H 10.682652 5.145046 2.751196 4.555861 7.281593 36 37 38 39 40 36 H 0.000000 37 H 5.536992 0.000000 38 H 6.600715 2.218030 0.000000 39 H 8.326868 4.655025 2.447454 0.000000 40 H 6.576117 6.326474 4.956675 4.303726 0.000000 41 H 4.151335 4.807169 4.303408 4.956714 2.471195 42 H 2.683214 7.095189 8.456761 10.370999 8.922092 43 H 3.298304 6.056471 7.628060 9.740170 9.057677 41 42 43 41 H 0.000000 42 H 6.575049 0.000000 43 H 6.709737 1.776281 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): 0.3067863 0.0580192 0.0548431 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 2788.3398705872 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.68D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.002796 -0.002106 0.001535 Rot= 1.000000 0.000040 -0.000016 -0.000117 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1935 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2005 736. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392712 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009330 0.000038759 -0.000035579 2 9 -0.000015546 0.000009374 -0.000013994 3 9 -0.000038580 -0.000037120 -0.000027062 4 8 0.000016686 0.000115285 -0.000021918 5 1 -0.000009111 -0.000014424 0.000009891 6 7 -0.000003633 0.000037304 -0.000006897 7 7 -0.000009581 -0.000016631 0.000012487 8 7 0.000014089 0.000004204 -0.000007702 9 7 -0.000020699 0.000018161 0.000036423 10 7 0.000004703 -0.000017503 -0.000032088 11 6 0.000006976 -0.000028419 -0.000018166 12 6 -0.000004516 0.000018656 0.000035350 13 6 -0.000011437 0.000015911 -0.000019613 14 6 0.000036439 -0.000130095 0.000095610 15 6 -0.000037132 0.000122554 -0.000034760 16 6 -0.000034645 -0.000057794 -0.000002696 17 6 0.000036705 0.000057228 0.000047501 18 6 0.000013732 -0.000065045 -0.000001245 19 6 -0.000063110 0.000028629 -0.000058843 20 6 0.000104300 -0.000049347 0.000096023 21 6 0.000004449 0.000013617 -0.000052715 22 6 -0.000014703 -0.000063263 0.000005766 23 6 0.000007232 -0.000005368 0.000027608 24 6 -0.000008608 0.000009680 -0.000016684 25 6 0.000011570 -0.000000906 -0.000014031 26 6 -0.000011322 0.000032489 0.000013771 27 6 0.000007827 0.000013639 -0.000043380 28 6 -0.000001923 0.000000277 -0.000008509 29 6 0.000003397 -0.000039984 0.000008479 30 6 0.000004995 -0.000010146 0.000002316 31 6 -0.000002110 0.000027316 0.000055706 32 1 0.000002631 0.000006843 -0.000013028 33 1 -0.000003544 -0.000021381 -0.000005519 34 1 0.000005470 -0.000005166 -0.000019577 35 1 -0.000007573 0.000020110 -0.000003276 36 1 0.000013070 0.000004530 0.000003912 37 1 -0.000000317 -0.000010392 0.000006768 38 1 0.000005302 -0.000024672 -0.000007237 39 1 -0.000001047 -0.000010087 0.000016948 40 1 -0.000002272 0.000013966 0.000008017 41 1 0.000004291 0.000002038 -0.000009148 42 1 -0.000010946 0.000008127 -0.000004571 43 1 -0.000000842 -0.000010953 -0.000004338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130095 RMS 0.000033437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099265 RMS 0.000015699 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -3.15D-07 DEPred=-3.68D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.15D-02 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00391 0.00812 0.01057 0.01085 Eigenvalues --- 0.01158 0.01458 0.01514 0.01608 0.01749 Eigenvalues --- 0.01757 0.01776 0.01975 0.02047 0.02051 Eigenvalues --- 0.02089 0.02114 0.02121 0.02143 0.02154 Eigenvalues --- 0.02157 0.02165 0.02186 0.02191 0.02193 Eigenvalues --- 0.02261 0.02290 0.02293 0.02333 0.02409 Eigenvalues --- 0.02452 0.02481 0.02506 0.03258 0.03785 Eigenvalues --- 0.04021 0.04785 0.05450 0.06887 0.07190 Eigenvalues --- 0.07843 0.08586 0.09479 0.12624 0.13052 Eigenvalues --- 0.15718 0.15809 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16013 0.16066 0.16147 Eigenvalues --- 0.16321 0.17268 0.20310 0.20942 0.22043 Eigenvalues --- 0.22143 0.22995 0.23428 0.23644 0.23756 Eigenvalues --- 0.23886 0.24223 0.24428 0.24880 0.24984 Eigenvalues --- 0.25023 0.25213 0.25229 0.25727 0.25786 Eigenvalues --- 0.26848 0.26904 0.27220 0.31158 0.32690 Eigenvalues --- 0.33766 0.34604 0.34767 0.35164 0.35198 Eigenvalues --- 0.35352 0.35526 0.35544 0.35663 0.35710 Eigenvalues --- 0.35803 0.36025 0.36074 0.36365 0.36552 Eigenvalues --- 0.38486 0.40999 0.41336 0.41481 0.42120 Eigenvalues --- 0.42421 0.43745 0.44398 0.44932 0.45402 Eigenvalues --- 0.45582 0.46140 0.46474 0.47094 0.48103 Eigenvalues --- 0.48478 0.48678 0.49168 0.50966 0.51798 Eigenvalues --- 0.52740 0.53282 0.54214 0.54429 0.55490 Eigenvalues --- 0.59755 0.63549 1.31021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.35852102D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98720 0.37744 -0.15230 -0.36709 0.06097 RFO-DIIS coefs: 0.03850 0.04977 0.00731 -0.00180 Iteration 1 RMS(Cart)= 0.00179001 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37687 -0.00004 -0.00016 -0.00003 -0.00019 3.37668 R2 3.19323 0.00003 -0.00015 0.00014 -0.00001 3.19322 R3 2.57962 0.00001 0.00006 -0.00003 0.00003 2.57965 R4 2.62601 -0.00006 -0.00006 -0.00011 -0.00017 2.62584 R5 1.82403 0.00001 -0.00002 0.00002 -0.00001 1.82402 R6 2.68390 -0.00010 -0.00002 -0.00019 -0.00021 2.68369 R7 2.57726 -0.00003 0.00002 -0.00005 -0.00002 2.57724 R8 2.49738 0.00002 0.00008 -0.00003 0.00005 2.49744 R9 2.57428 -0.00000 0.00000 -0.00002 -0.00001 2.57427 R10 2.49509 0.00001 0.00000 0.00001 0.00001 2.49511 R11 2.55297 -0.00001 -0.00007 0.00002 -0.00005 2.55292 R12 2.73982 0.00000 0.00009 -0.00005 0.00004 2.73986 R13 2.54207 0.00002 0.00000 0.00002 0.00002 2.54209 R14 2.52824 -0.00002 0.00005 -0.00004 0.00001 2.52825 R15 2.18446 -0.00004 0.00001 -0.00003 -0.00002 2.18444 R16 2.03966 0.00001 0.00000 0.00003 0.00003 2.03969 R17 2.03720 0.00002 -0.00000 0.00004 0.00003 2.03724 R18 2.94894 -0.00001 0.00001 -0.00004 -0.00003 2.94891 R19 2.05202 0.00000 0.00001 0.00000 0.00001 2.05202 R20 2.06114 0.00000 -0.00001 0.00002 0.00001 2.06114 R21 2.96898 0.00004 -0.00002 0.00020 0.00018 2.96916 R22 2.80562 -0.00003 -0.00017 0.00003 -0.00013 2.80548 R23 2.64698 0.00004 -0.00002 0.00009 0.00007 2.64705 R24 2.63960 -0.00006 -0.00001 -0.00006 -0.00007 2.63953 R25 2.61832 -0.00000 -0.00001 -0.00000 -0.00002 2.61830 R26 2.04349 0.00001 0.00001 0.00002 0.00003 2.04352 R27 2.63311 -0.00004 -0.00002 -0.00006 -0.00008 2.63304 R28 2.61894 -0.00002 0.00012 -0.00012 0.00000 2.61894 R29 2.05396 0.00002 0.00001 0.00003 0.00004 2.05400 R30 2.57886 0.00007 0.00010 0.00005 0.00016 2.57902 R31 2.60752 0.00002 0.00000 0.00006 0.00006 2.60758 R32 2.04715 0.00001 0.00003 -0.00001 0.00003 2.04718 R33 2.66124 0.00001 0.00004 -0.00002 0.00003 2.66126 R34 2.03948 0.00001 -0.00000 0.00003 0.00003 2.03951 R35 2.78733 -0.00001 -0.00002 -0.00003 -0.00004 2.78728 R36 2.65157 -0.00001 0.00001 -0.00002 -0.00001 2.65156 R37 2.65270 -0.00001 -0.00005 0.00002 -0.00003 2.65267 R38 2.62127 -0.00001 0.00006 -0.00005 0.00000 2.62128 R39 2.04537 0.00002 -0.00003 0.00007 0.00004 2.04541 R40 2.64990 -0.00000 -0.00003 0.00001 -0.00002 2.64988 R41 2.04532 0.00002 -0.00002 0.00005 0.00003 2.04536 R42 2.65176 -0.00002 0.00000 -0.00003 -0.00003 2.65173 R43 2.70207 0.00002 0.00001 0.00004 0.00006 2.70213 R44 2.61947 0.00001 0.00004 -0.00001 0.00003 2.61950 R45 2.04566 0.00002 -0.00003 0.00005 0.00003 2.04569 R46 2.04401 0.00001 0.00000 0.00002 0.00002 2.04403 A1 1.55110 0.00000 0.00005 -0.00002 0.00003 1.55113 A2 1.92181 0.00002 0.00008 0.00010 0.00017 1.92198 A3 1.79533 0.00002 -0.00001 0.00004 0.00003 1.79536 A4 1.79226 0.00001 0.00004 -0.00002 0.00002 1.79228 A5 1.90840 -0.00000 -0.00001 0.00002 0.00001 1.90842 A6 2.11573 0.00001 0.00012 -0.00004 0.00008 2.11582 A7 2.25899 -0.00001 -0.00011 0.00001 -0.00010 2.25889 A8 1.96798 -0.00001 0.00002 -0.00005 -0.00003 1.96795 A9 2.00354 -0.00002 -0.00004 -0.00000 -0.00004 2.00350 A10 2.15414 0.00001 -0.00001 0.00001 0.00000 2.15414 A11 2.12549 0.00001 0.00005 -0.00001 0.00004 2.12552 A12 1.92524 -0.00001 0.00002 -0.00004 -0.00003 1.92522 A13 2.21287 -0.00001 0.00004 -0.00009 -0.00005 2.21282 A14 2.14507 0.00002 -0.00006 0.00013 0.00008 2.14514 A15 1.96946 0.00002 -0.00001 0.00003 0.00002 1.96948 A16 1.87836 0.00000 -0.00004 0.00009 0.00005 1.87841 A17 1.90023 -0.00001 -0.00001 -0.00012 -0.00013 1.90010 A18 1.92684 -0.00001 0.00008 -0.00010 -0.00002 1.92682 A19 1.87921 -0.00000 -0.00001 0.00003 0.00002 1.87922 A20 1.90921 0.00001 -0.00002 0.00009 0.00007 1.90928 A21 1.82885 -0.00001 0.00015 -0.00007 0.00008 1.82893 A22 1.95615 0.00001 0.00009 -0.00004 0.00005 1.95620 A23 1.94789 0.00001 -0.00004 0.00020 0.00016 1.94805 A24 1.94956 -0.00001 0.00004 -0.00012 -0.00008 1.94948 A25 1.92608 0.00002 -0.00005 0.00015 0.00010 1.92619 A26 1.85720 -0.00002 -0.00019 -0.00011 -0.00030 1.85689 A27 2.09746 0.00002 0.00005 0.00001 0.00006 2.09752 A28 2.13659 -0.00004 -0.00000 -0.00013 -0.00014 2.13646 A29 2.04847 0.00003 -0.00004 0.00012 0.00008 2.04855 A30 2.07465 -0.00004 0.00005 -0.00015 -0.00011 2.07454 A31 2.14371 0.00003 0.00009 0.00011 0.00020 2.14391 A32 2.06358 0.00001 -0.00012 0.00002 -0.00010 2.06348 A33 2.05737 0.00001 -0.00001 0.00003 0.00002 2.05740 A34 2.08565 -0.00004 0.00006 -0.00014 -0.00007 2.08558 A35 2.13921 0.00003 -0.00006 0.00012 0.00005 2.13926 A36 2.06469 0.00001 0.00013 -0.00004 0.00009 2.06478 A37 2.07377 0.00001 -0.00015 0.00014 -0.00002 2.07375 A38 2.14352 -0.00002 0.00002 -0.00009 -0.00008 2.14344 A39 2.07982 -0.00001 -0.00021 0.00009 -0.00012 2.07970 A40 2.04574 -0.00001 -0.00011 0.00007 -0.00004 2.04570 A41 2.07998 0.00002 0.00000 0.00003 0.00003 2.08001 A42 2.15662 -0.00002 0.00012 -0.00011 0.00000 2.15662 A43 2.24124 -0.00001 0.00003 0.00007 0.00010 2.24135 A44 2.03727 0.00000 -0.00003 -0.00002 -0.00005 2.03722 A45 2.00466 0.00000 -0.00000 -0.00006 -0.00006 2.00461 A46 1.95856 0.00001 -0.00001 0.00005 0.00004 1.95860 A47 2.19594 -0.00001 -0.00002 0.00002 -0.00000 2.19594 A48 2.12769 0.00000 0.00005 -0.00008 -0.00004 2.12766 A49 1.95459 -0.00001 0.00003 -0.00006 -0.00003 1.95456 A50 2.09714 0.00001 -0.00007 0.00005 -0.00002 2.09712 A51 2.23142 0.00001 0.00004 0.00001 0.00005 2.23146 A52 1.99248 0.00001 -0.00009 0.00008 -0.00001 1.99247 A53 2.10602 -0.00001 0.00001 -0.00006 -0.00005 2.10597 A54 2.18462 0.00000 0.00008 -0.00002 0.00006 2.18469 A55 2.11957 0.00000 0.00001 -0.00001 -0.00000 2.11957 A56 2.08665 0.00000 -0.00002 0.00004 0.00001 2.08666 A57 2.07696 -0.00001 0.00002 -0.00002 -0.00001 2.07695 A58 2.10713 0.00000 -0.00001 0.00001 0.00000 2.10713 A59 2.10871 -0.00001 0.00001 -0.00003 -0.00002 2.10869 A60 2.06732 0.00000 -0.00000 0.00002 0.00001 2.06733 A61 2.09076 0.00001 -0.00002 0.00004 0.00002 2.09078 A62 2.09813 -0.00000 0.00002 -0.00001 0.00001 2.09815 A63 2.09428 -0.00001 -0.00000 -0.00003 -0.00003 2.09425 A64 2.09349 -0.00002 0.00003 -0.00006 -0.00003 2.09345 A65 2.09394 0.00001 -0.00001 0.00004 0.00003 2.09397 A66 2.09576 0.00000 -0.00002 0.00002 0.00000 2.09576 A67 2.09137 0.00001 -0.00002 0.00004 0.00002 2.09139 A68 2.09341 -0.00001 0.00000 -0.00004 -0.00004 2.09337 A69 2.09840 0.00000 0.00001 0.00000 0.00001 2.09842 A70 2.10665 -0.00000 0.00000 -0.00001 -0.00000 2.10665 A71 2.08299 -0.00000 0.00002 -0.00002 -0.00000 2.08299 A72 2.09354 0.00001 -0.00002 0.00003 0.00001 2.09355 A73 3.14127 -0.00001 0.00006 -0.00008 -0.00003 3.14124 A74 3.14167 -0.00001 -0.00015 -0.00006 -0.00020 3.14147 D1 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00689 D2 3.08733 -0.00000 0.00038 -0.00032 0.00006 3.08739 D3 0.00034 0.00000 0.00004 0.00001 0.00005 0.00039 D4 3.13327 0.00000 0.00002 0.00007 0.00009 3.13335 D5 -2.80448 0.00001 0.00139 -0.00023 0.00116 -2.80333 D6 -0.68711 -0.00001 0.00159 -0.00045 0.00114 -0.68597 D7 1.39410 -0.00002 0.00138 -0.00048 0.00090 1.39500 D8 0.00270 -0.00000 -0.00001 -0.00003 -0.00004 0.00266 D9 3.13713 -0.00000 0.00004 -0.00007 -0.00004 3.13709 D10 -0.00286 0.00000 -0.00003 0.00006 0.00003 -0.00283 D11 3.14066 -0.00000 0.00008 -0.00014 -0.00006 3.14060 D12 -0.00049 -0.00000 -0.00006 0.00004 -0.00001 -0.00051 D13 -3.13140 -0.00000 0.00004 0.00004 0.00008 -3.13132 D14 -0.00139 0.00000 0.00004 -0.00001 0.00003 -0.00136 D15 -3.13595 0.00000 -0.00000 0.00003 0.00003 -3.13592 D16 0.00223 0.00000 0.00006 -0.00006 -0.00001 0.00223 D17 -3.14119 0.00000 -0.00005 0.00012 0.00007 -3.14112 D18 3.13200 0.00000 -0.00005 -0.00006 -0.00011 3.13189 D19 -0.01143 0.00000 -0.00016 0.00012 -0.00003 -0.01146 D20 1.76240 0.00000 -0.00058 0.00004 -0.00054 1.76187 D21 -0.36776 0.00000 -0.00065 0.00009 -0.00056 -0.36831 D22 -2.43549 -0.00000 -0.00060 0.00001 -0.00059 -2.43608 D23 -1.36614 0.00000 -0.00046 0.00004 -0.00042 -1.36656 D24 2.78688 0.00000 -0.00053 0.00009 -0.00044 2.78644 D25 0.71916 -0.00000 -0.00048 0.00001 -0.00048 0.71868 D26 0.01187 0.00000 -0.00004 -0.00000 -0.00005 0.01182 D27 -3.08447 0.00000 -0.00040 0.00030 -0.00011 -3.08458 D28 -0.01184 0.00000 0.00007 0.00001 0.00009 -0.01176 D29 3.14143 -0.00000 -0.00002 -0.00008 -0.00010 3.14133 D30 1.13883 -0.00002 -0.00053 -0.00026 -0.00079 1.13804 D31 -0.98287 -0.00002 -0.00076 -0.00010 -0.00086 -0.98373 D32 -3.04519 0.00000 -0.00051 0.00002 -0.00050 -3.04568 D33 -3.04171 -0.00001 -0.00053 -0.00020 -0.00073 -3.04244 D34 1.11978 -0.00001 -0.00076 -0.00004 -0.00080 1.11898 D35 -0.94254 0.00001 -0.00051 0.00007 -0.00044 -0.94298 D36 -0.95857 -0.00001 -0.00051 -0.00014 -0.00065 -0.95922 D37 -3.08028 -0.00001 -0.00074 0.00002 -0.00072 -3.08099 D38 1.14059 0.00001 -0.00049 0.00014 -0.00035 1.14024 D39 -0.03006 0.00000 0.00035 -0.00015 0.00021 -0.02985 D40 -3.13148 0.00000 0.00026 0.00001 0.00027 -3.13121 D41 2.01630 -0.00001 0.00063 -0.00034 0.00029 2.01659 D42 -1.08512 -0.00001 0.00054 -0.00019 0.00035 -1.08477 D43 -2.16381 -0.00000 0.00048 -0.00030 0.00018 -2.16364 D44 1.01795 0.00000 0.00038 -0.00014 0.00024 1.01819 D45 0.09092 -0.00000 -0.00128 -0.00013 -0.00141 0.08951 D46 -3.04514 -0.00000 -0.00103 -0.00015 -0.00117 -3.04632 D47 -1.93515 -0.00001 -0.00142 -0.00026 -0.00167 -1.93683 D48 1.21197 -0.00001 -0.00116 -0.00028 -0.00144 1.21053 D49 2.22990 -0.00000 -0.00132 -0.00013 -0.00145 2.22845 D50 -0.90617 -0.00000 -0.00106 -0.00015 -0.00121 -0.90738 D51 -3.12022 0.00000 -0.00014 0.00014 0.00000 -3.12022 D52 -0.03328 -0.00001 0.00015 -0.00036 -0.00020 -0.03349 D53 -0.01682 -0.00000 -0.00005 -0.00001 -0.00006 -0.01687 D54 3.07012 -0.00001 0.00024 -0.00051 -0.00026 3.06986 D55 0.06320 -0.00000 0.00019 -0.00004 0.00015 0.06335 D56 -3.12294 -0.00000 0.00044 -0.00030 0.00013 -3.12281 D57 -3.03928 -0.00000 0.00009 0.00011 0.00020 -3.03908 D58 0.05776 -0.00000 0.00034 -0.00015 0.00019 0.05795 D59 3.13998 -0.00000 -0.00001 -0.00013 -0.00014 3.13984 D60 -0.04872 0.00000 -0.00025 0.00018 -0.00008 -0.04879 D61 0.05051 0.00001 -0.00030 0.00034 0.00004 0.05056 D62 -3.13818 0.00001 -0.00054 0.00065 0.00011 -3.13807 D63 -3.11444 0.00000 0.00003 0.00012 0.00016 -3.11428 D64 0.07843 0.00000 0.00011 0.00015 0.00025 0.07868 D65 0.07499 -0.00000 0.00028 -0.00019 0.00009 0.07508 D66 -3.01533 0.00000 0.00035 -0.00017 0.00019 -3.01514 D67 -0.03407 0.00000 -0.00000 0.00004 0.00004 -0.03403 D68 3.05407 0.00000 -0.00008 0.00002 -0.00006 3.05401 D69 3.06427 0.00000 -0.00007 -0.00013 -0.00020 3.06407 D70 -0.03194 -0.00000 -0.00032 0.00014 -0.00018 -0.03212 D71 0.06207 0.00001 -0.00012 0.00050 0.00039 0.06246 D72 -3.13119 0.00001 0.00030 0.00016 0.00046 -3.13073 D73 -3.08496 0.00000 -0.00037 0.00052 0.00016 -3.08481 D74 0.00496 0.00001 0.00005 0.00018 0.00023 0.00518 D75 0.00639 -0.00000 -0.00007 -0.00002 -0.00009 0.00631 D76 3.13570 -0.00000 0.00003 0.00008 0.00011 3.13581 D77 -3.12571 -0.00000 -0.00005 -0.00008 -0.00013 -3.12584 D78 0.00360 0.00000 0.00004 0.00002 0.00006 0.00366 D79 -3.02764 -0.00001 -0.00080 -0.00043 -0.00123 -3.02887 D80 0.11264 -0.00000 -0.00085 -0.00034 -0.00119 0.11145 D81 0.12699 -0.00001 -0.00090 -0.00053 -0.00143 0.12555 D82 -3.01592 -0.00001 -0.00095 -0.00044 -0.00140 -3.01732 D83 -3.14066 0.00000 -0.00006 0.00008 0.00002 -3.14064 D84 0.00924 0.00000 -0.00014 0.00009 -0.00005 0.00919 D85 0.00225 0.00000 -0.00001 -0.00001 -0.00002 0.00223 D86 -3.13104 -0.00000 -0.00009 0.00000 -0.00009 -3.13113 D87 3.13965 -0.00000 0.00005 -0.00006 -0.00001 3.13964 D88 0.00052 -0.00000 0.00008 -0.00011 -0.00003 0.00049 D89 -0.00323 0.00000 -0.00000 0.00002 0.00002 -0.00320 D90 3.14083 -0.00000 0.00002 -0.00002 0.00000 3.14083 D91 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D92 -3.13923 0.00000 -0.00001 0.00000 -0.00001 -3.13924 D93 3.13347 -0.00000 0.00008 -0.00001 0.00008 3.13354 D94 -0.00575 0.00000 0.00007 -0.00001 0.00007 -0.00568 D95 -0.00129 0.00000 0.00001 -0.00001 0.00000 -0.00128 D96 3.14089 0.00000 0.00001 -0.00002 -0.00001 3.14088 D97 3.13793 -0.00000 0.00002 -0.00001 0.00001 3.13795 D98 -0.00307 0.00000 0.00003 -0.00002 0.00000 -0.00307 D99 0.00032 -0.00000 -0.00002 0.00002 0.00000 0.00033 D100 -3.14157 0.00000 0.00001 -0.00000 0.00001 -3.14156 D101 3.14133 -0.00000 -0.00002 0.00004 0.00001 3.14134 D102 -0.00056 -0.00000 0.00001 0.00001 0.00002 -0.00054 D103 0.00196 -0.00000 0.00001 -0.00003 -0.00002 0.00194 D104 3.14107 0.00000 -0.00001 0.00002 0.00000 3.14108 D105 -3.13934 -0.00000 -0.00002 -0.00001 -0.00002 -3.13936 D106 -0.00022 0.00000 -0.00004 0.00004 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008597 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-1.522434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.102605 5.337355 7.710597 2 9 0 -0.415048 7.452051 1.450968 3 9 0 2.941922 10.179999 4.786957 4 8 0 2.690691 5.918898 5.020652 5 1 0 1.755749 5.722882 4.882329 6 7 0 5.305087 6.045251 1.664622 7 7 0 4.959071 8.113096 2.511842 8 7 0 4.780177 7.166620 3.475114 9 7 0 1.870812 7.723190 8.747183 10 7 0 -0.031852 9.146016 15.985612 11 6 0 5.269874 7.391701 1.450557 12 6 0 4.990657 5.942359 2.944128 13 6 0 4.406659 7.531851 4.827599 14 6 0 2.887031 7.322314 5.113912 15 6 0 1.989554 8.113281 4.095281 16 6 0 1.152550 7.422143 3.209917 17 6 0 0.391990 8.145917 2.305793 18 6 0 0.382963 9.538974 2.279065 19 6 0 1.235997 10.218151 3.134478 20 6 0 2.020005 9.506141 3.995257 21 6 0 2.540207 7.834553 6.463487 22 6 0 2.171116 7.118391 7.583723 23 6 0 1.681260 5.502879 9.338609 24 6 0 1.605776 6.853858 9.729004 25 6 0 1.255370 7.329426 11.080514 26 6 0 1.105333 6.438353 12.153963 27 6 0 0.774370 6.901689 13.418828 28 6 0 0.586920 8.275105 13.630762 29 6 0 0.736033 9.175164 12.564589 30 6 0 1.068060 8.702452 11.304509 31 6 0 0.244817 8.756911 14.932859 32 1 0 5.483611 7.847711 0.495894 33 1 0 4.906024 5.033038 3.517001 34 1 0 1.109104 6.342526 3.166039 35 1 0 -0.323432 10.045910 1.626804 36 1 0 2.572096 8.908783 6.599854 37 1 0 1.498268 4.627636 9.942984 38 1 0 1.252385 5.374845 12.016551 39 1 0 0.662859 6.207130 14.241413 40 1 0 0.591337 10.235417 12.728291 41 1 0 1.183032 9.394423 10.481139 42 1 0 4.679463 8.572613 4.974355 43 1 0 4.964497 6.908998 5.527969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070606 0.000000 3 F 5.718682 5.462578 0.000000 4 O 2.814221 4.973812 4.274893 0.000000 5 H 2.875420 4.413233 4.613241 0.965231 0.000000 6 N 6.878286 5.894461 5.694705 4.256051 4.801600 7 N 6.549137 5.517571 3.676564 4.031648 4.646892 8 N 5.334315 5.582921 3.765709 2.882959 3.634804 9 N 2.611598 7.650714 4.781902 4.220747 4.353340 10 N 9.356157 14.638040 11.632813 11.749761 11.755690 11 C 7.310269 5.685243 4.932092 4.644019 5.187590 12 C 5.605899 5.807783 5.054792 3.098765 3.777489 13 C 4.293734 5.887007 3.026515 2.362929 3.209780 14 C 3.361273 4.933327 2.876852 1.420149 1.972717 15 C 4.559501 3.634794 2.378391 2.482583 2.527472 16 C 5.050254 2.356301 3.646187 2.811474 2.459329 17 C 6.326621 1.365095 4.098270 4.196915 3.790709 18 C 7.079005 2.382816 3.639877 5.093806 4.819137 19 C 6.746410 3.634757 2.375358 4.915014 4.851038 20 C 5.584742 4.077030 1.389533 3.790721 3.894839 21 C 2.825380 5.831396 2.910884 2.402947 2.752197 22 C 1.786863 6.664102 4.217758 2.877165 3.068796 23 C 1.689779 8.390986 6.646973 4.453849 4.462329 24 C 2.573050 8.542098 6.105107 4.921358 4.979142 25 C 4.005308 9.774123 7.111898 6.385269 6.422527 26 C 4.685109 10.857865 8.464382 7.325798 7.335639 27 C 6.065908 12.039405 9.484450 8.669920 8.673206 28 C 6.780562 12.248621 9.348131 9.171235 9.187768 29 C 6.336997 11.305161 8.146607 8.446001 8.483819 30 C 5.030940 10.042678 6.940677 7.061725 7.113027 31 C 8.204011 13.560953 10.594286 10.596625 10.606668 32 H 8.353743 5.988563 5.505721 5.656337 6.136176 33 H 5.053515 6.199510 5.653467 2.820180 3.502033 34 H 4.759246 2.548638 4.551131 2.473957 1.935913 35 H 8.066516 2.601426 4.546106 6.134767 5.797414 36 H 3.769518 6.128305 2.244851 3.383394 3.710293 37 H 2.419189 9.151635 7.713461 5.226718 5.184215 38 H 4.389250 10.896176 8.843702 7.162913 7.160420 39 H 6.743955 12.896014 10.505454 9.445508 9.435113 40 H 7.173018 11.659242 8.282095 9.080050 9.125675 41 H 4.998131 9.373935 6.011201 6.645994 6.719739 42 H 4.959245 6.294756 2.374417 3.316559 4.083814 43 H 3.927385 6.771731 3.916549 2.531376 3.481348 6 7 8 9 10 6 N 0.000000 7 N 2.261304 0.000000 8 N 2.193372 1.362246 0.000000 9 N 8.048130 6.969136 6.047221 0.000000 10 N 15.594500 14.405510 13.549398 7.618361 0.000000 11 C 1.363815 1.320355 2.095065 8.056319 15.570927 12 C 1.321586 2.213587 1.350949 6.824972 14.337689 13 C 3.608542 2.450660 1.449870 4.672288 12.116401 14 C 4.401760 3.418985 2.508765 3.793951 11.403492 15 C 4.601914 3.365311 3.011371 4.669739 12.105065 16 C 4.639756 3.931200 3.646273 5.591766 12.945769 17 C 5.381675 4.571845 4.645700 6.622471 13.722875 18 C 6.067202 4.798758 5.137518 6.880939 13.718452 19 C 6.010912 4.322061 4.689253 6.174973 12.957954 20 C 5.310497 3.574801 3.655469 5.077596 12.169981 21 C 5.820247 4.641551 3.793940 2.382385 9.950190 22 C 6.783005 5.872488 4.867257 1.345215 8.919421 23 C 8.503903 8.010121 6.837536 2.305535 7.771091 24 C 8.909153 8.057152 7.020383 1.337891 6.861557 25 C 10.329973 9.367694 8.384085 2.445046 5.386736 26 C 11.305695 10.517917 9.452897 3.720607 4.827646 27 C 12.626252 11.744853 10.723531 4.868399 3.503624 28 C 13.054572 11.948738 11.043067 5.079599 2.585862 29 C 12.226278 10.955353 10.149280 4.238931 3.506266 30 C 10.860043 9.633188 8.799887 2.853644 4.829004 31 C 14.457024 13.301141 12.424912 6.478814 1.155957 32 H 2.155611 2.099908 3.135994 9.008418 16.493553 33 H 2.148287 3.240358 2.137701 6.618477 14.027311 34 H 4.466419 4.287790 3.775108 5.799621 13.172046 35 H 6.905572 5.694199 6.144379 7.804456 14.389934 36 H 6.326576 4.800272 4.204135 2.551167 9.743166 37 H 9.221322 8.907719 7.684445 3.339338 7.698726 38 H 11.137157 10.563003 9.413390 4.072584 5.623561 39 H 13.407168 12.636178 11.566595 5.826161 3.487392 40 H 12.735058 11.311816 10.610616 4.878274 3.490746 41 H 10.292681 8.911228 8.184556 2.504529 5.642417 42 H 4.211092 2.520577 2.057834 4.779568 11.990541 43 H 3.973350 3.247600 2.077150 4.538407 11.803815 11 12 13 14 15 11 C 0.000000 12 C 2.099835 0.000000 13 C 3.488437 2.532785 0.000000 14 C 4.370690 3.322271 1.560497 0.000000 15 C 4.275015 3.878747 2.591669 1.571211 0.000000 16 C 4.477571 4.122072 3.635678 2.577516 1.400756 17 C 5.009394 5.139152 4.780601 3.845658 2.399072 18 C 5.401769 5.882924 5.168529 4.384096 2.812895 19 C 5.205438 5.693514 4.487311 3.876847 2.433407 20 C 4.637672 4.757119 3.207293 2.602349 1.396778 21 C 5.725092 4.687323 2.500281 1.484598 2.447306 22 C 6.876971 5.555061 3.572789 2.579551 3.632079 23 C 8.869451 7.213504 5.647454 4.755238 5.865298 24 C 9.069045 7.636936 5.685806 4.812498 5.785522 25 C 10.433418 9.059641 7.005037 6.185685 7.067314 26 C 11.524547 10.008137 8.109877 7.315610 8.278260 27 C 12.794107 11.332110 9.348788 8.579737 9.480145 28 C 13.079291 11.791469 9.624890 8.873277 9.639448 29 C 12.134997 11.004822 8.719804 7.973232 8.627171 30 C 10.792298 9.638509 7.380171 6.598252 7.291724 31 C 14.452940 13.197514 10.997181 10.268938 10.995974 32 H 1.079356 3.141213 4.474735 5.323942 5.023400 33 H 3.156877 1.078059 2.865502 3.444887 4.281134 34 H 4.621218 3.908431 3.879322 2.813399 2.185007 35 H 6.193623 6.842077 6.240139 5.466715 3.895939 36 H 6.007895 5.292772 2.898698 2.196381 2.691665 37 H 9.694657 7.931536 6.562040 5.701744 6.825445 38 H 11.482515 9.828815 8.141446 7.356026 8.413617 39 H 13.646750 12.100768 10.217183 9.460541 10.408531 40 H 12.536455 11.554834 9.180788 8.469660 8.999295 41 H 10.112596 9.122571 6.769303 6.000365 6.562849 42 H 3.763016 3.337199 1.085885 2.189872 2.866944 43 H 4.117225 2.758860 1.090710 2.158272 3.514709 16 17 18 19 20 16 C 0.000000 17 C 1.385547 0.000000 18 C 2.437155 1.393343 0.000000 19 C 2.798270 2.386047 1.385886 0.000000 20 C 2.390039 2.711998 2.371983 1.364760 0.000000 21 C 3.561095 4.690225 5.006810 4.297070 3.026050 22 C 4.501103 5.663713 6.098862 5.502612 4.312919 23 C 6.443910 7.622884 8.234853 7.805337 6.685227 24 C 6.559486 7.631956 8.012909 7.412353 6.331038 25 C 7.871815 8.854819 9.116398 8.454857 7.451418 26 C 8.998113 10.020533 10.375417 9.780341 8.764270 27 C 10.229162 11.189006 11.454379 10.815723 9.855885 28 C 10.470984 11.327383 11.423659 10.694331 9.818968 29 C 9.526618 10.316037 10.298011 9.500778 8.671308 30 C 8.195655 9.041222 9.089982 8.311135 7.414667 31 C 11.833552 12.642697 12.678691 11.929772 11.106025 32 H 5.128851 5.411956 5.661862 5.533835 5.195430 33 H 4.459898 5.615474 6.503386 6.364026 5.344762 34 H 1.081382 2.122851 3.395775 3.877830 3.394967 35 H 3.401312 2.140754 1.086932 2.175905 3.375295 36 H 3.964453 4.875837 4.884533 3.938076 2.728657 37 H 7.298149 8.481087 9.170649 8.813535 7.710219 38 H 9.042024 10.134986 10.626123 10.116773 9.055275 39 H 11.109004 12.095094 12.420841 11.822892 10.849379 40 H 9.941273 10.631755 10.474482 9.615463 8.879122 41 H 7.534023 8.307876 8.242271 7.392887 6.540618 42 H 4.108034 5.068108 5.163173 4.236791 2.983759 43 H 4.490838 5.728892 6.201823 5.530010 4.214782 21 22 23 24 25 21 C 0.000000 22 C 1.379871 0.000000 23 C 3.800107 2.435049 0.000000 24 C 3.535325 2.234237 1.408279 0.000000 25 C 4.819014 3.620866 2.559666 1.474967 0.000000 26 C 6.032392 4.741881 3.022089 2.510680 1.403145 27 C 7.236378 6.003857 4.407642 3.782634 2.425290 28 C 7.441723 6.357228 5.225457 4.275714 2.800875 29 C 6.501978 5.576629 4.978561 3.766358 2.424652 30 C 5.133805 4.191686 3.805003 2.487701 1.403731 31 C 8.823254 7.772076 6.629308 5.705605 4.230779 32 H 6.654019 7.857598 9.907054 10.063581 11.409681 33 H 4.703973 5.326035 6.671654 7.266086 8.706744 34 H 3.891962 4.609313 6.255636 6.601564 7.977109 35 H 6.040201 7.090700 9.172233 8.919455 9.962155 36 H 1.083320 2.081895 4.460331 3.866273 4.929955 37 H 4.845291 3.496097 1.079262 2.239065 2.941538 38 H 6.208475 4.851183 2.715087 2.746859 2.167155 39 H 8.165113 6.886949 5.056738 4.655017 3.406156 40 H 6.986415 6.219174 5.922397 4.632467 3.406008 41 H 4.518478 3.814663 4.086285 2.683075 2.151441 42 H 2.708997 3.900688 6.120392 5.916786 7.110212 43 H 2.758447 3.474615 5.222815 5.378917 6.690676 26 27 28 29 30 26 C 0.000000 27 C 1.387119 0.000000 28 C 2.413161 1.402258 0.000000 29 C 2.791976 2.428967 1.403234 0.000000 30 C 2.418493 2.792731 2.413622 1.386181 0.000000 31 C 3.720009 2.452461 1.429905 2.454574 3.720970 32 H 12.532605 13.786737 14.024443 13.036679 11.706999 33 H 9.540297 10.890757 11.465331 10.789109 9.425489 34 H 8.988435 10.273479 10.654481 9.823225 8.473820 35 H 11.219488 12.253290 12.167970 11.023421 9.869099 36 H 6.253203 7.332029 7.333222 6.246611 4.943529 37 H 2.884705 4.216259 5.266336 5.304133 4.317749 38 H 1.082384 2.127471 3.385267 3.874195 3.407924 39 H 2.146321 1.082356 2.157587 3.409739 3.875077 40 H 3.874499 3.409411 2.158077 1.082530 2.145786 41 H 3.397459 3.874370 3.395341 2.142112 1.081656 42 H 8.299172 9.452558 9.579708 8.574693 7.289029 43 H 7.682347 8.934365 9.310461 8.516421 7.194937 31 32 33 34 35 31 C 0.000000 32 H 15.384978 0.000000 33 H 12.880834 4.169302 0.000000 34 H 12.043018 5.341495 4.031691 0.000000 35 H 13.380416 6.311322 7.486584 4.258693 0.000000 36 H 8.653223 6.845518 5.474723 4.529581 5.865865 37 H 6.597038 10.747062 7.284943 7.001376 10.091339 38 H 4.578037 12.519739 9.257875 8.904408 11.499952 39 H 2.674741 14.658459 11.592926 11.085187 13.222608 40 H 2.676972 13.389063 11.424934 10.337279 11.140724 41 H 4.593961 10.981458 9.021174 7.926552 9.005172 42 H 10.902837 4.607466 3.834554 4.581567 6.197230 43 H 10.683732 5.145137 2.750752 4.556715 7.281586 36 37 38 39 40 36 H 0.000000 37 H 5.536952 0.000000 38 H 6.600830 2.217760 0.000000 39 H 8.326917 4.655019 2.447499 0.000000 40 H 6.575797 6.326742 4.956684 4.303690 0.000000 41 H 4.150871 4.807416 4.303406 4.956720 2.471247 42 H 2.682583 7.097191 8.459498 10.373379 8.921951 43 H 3.297220 6.059019 7.631192 9.742732 9.057275 41 42 43 41 H 0.000000 42 H 6.574578 0.000000 43 H 6.709003 1.776330 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): 0.3067342 0.0580251 0.0548496 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 2788.3645410823 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.69D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.000817 -0.000624 0.000431 Rot= 1.000000 0.000010 -0.000005 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3413. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3346 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3413. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1788 1320. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392727 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013376 0.000015199 -0.000036078 2 9 -0.000011307 0.000006064 -0.000002583 3 9 -0.000019511 0.000001125 -0.000008049 4 8 0.000002511 0.000068075 -0.000013459 5 1 -0.000006010 -0.000007689 0.000011623 6 7 0.000000563 0.000018714 0.000005188 7 7 -0.000007273 0.000001939 0.000013592 8 7 -0.000000973 0.000012215 0.000007058 9 7 -0.000014622 0.000005872 0.000021132 10 7 0.000007559 -0.000009619 -0.000014689 11 6 0.000001862 -0.000030751 -0.000006392 12 6 -0.000001968 0.000004072 -0.000003184 13 6 0.000008382 0.000010211 -0.000021357 14 6 0.000038307 -0.000092959 0.000045024 15 6 -0.000030975 0.000078501 -0.000035673 16 6 -0.000030577 -0.000040906 0.000001411 17 6 0.000030755 0.000017170 0.000027852 18 6 0.000003062 -0.000008426 -0.000002645 19 6 -0.000028317 -0.000004972 -0.000026912 20 6 0.000042466 -0.000024700 0.000037590 21 6 -0.000004387 0.000020763 -0.000011993 22 6 -0.000011040 -0.000029342 -0.000006983 23 6 -0.000006291 -0.000002034 0.000037322 24 6 0.000007200 0.000001581 -0.000028659 25 6 0.000004867 -0.000010027 -0.000005348 26 6 -0.000010178 0.000015352 0.000018679 27 6 0.000008271 -0.000005834 -0.000026891 28 6 0.000000521 0.000007476 0.000005273 29 6 0.000004626 -0.000022090 -0.000003166 30 6 0.000000306 0.000010201 0.000010882 31 6 -0.000006838 0.000009144 0.000018481 32 1 -0.000000915 0.000004414 -0.000001885 33 1 -0.000000948 -0.000007469 -0.000008984 34 1 0.000009380 0.000000072 -0.000006136 35 1 0.000000817 0.000010901 0.000002296 36 1 0.000005945 -0.000003911 0.000001608 37 1 0.000001719 -0.000000149 0.000001734 38 1 0.000002433 -0.000008737 -0.000001365 39 1 0.000000424 -0.000005289 0.000006359 40 1 0.000000193 0.000005630 0.000002619 41 1 0.000002430 -0.000001713 -0.000001607 42 1 -0.000005371 -0.000002733 -0.000000746 43 1 -0.000000472 -0.000005344 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092959 RMS 0.000019525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058400 RMS 0.000008873 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.46D-07 DEPred=-1.52D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.47D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00423 0.00816 0.00992 0.01073 Eigenvalues --- 0.01110 0.01458 0.01513 0.01610 0.01748 Eigenvalues --- 0.01757 0.01782 0.01976 0.02049 0.02051 Eigenvalues --- 0.02104 0.02113 0.02121 0.02143 0.02154 Eigenvalues --- 0.02157 0.02164 0.02187 0.02191 0.02195 Eigenvalues --- 0.02235 0.02275 0.02296 0.02321 0.02410 Eigenvalues --- 0.02463 0.02480 0.02505 0.03419 0.03896 Eigenvalues --- 0.04146 0.04790 0.05448 0.06697 0.07051 Eigenvalues --- 0.07972 0.08580 0.09480 0.12702 0.13006 Eigenvalues --- 0.15655 0.15879 0.15968 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16016 0.16032 0.16106 Eigenvalues --- 0.16278 0.17304 0.20132 0.20550 0.22044 Eigenvalues --- 0.22132 0.22981 0.23310 0.23465 0.23678 Eigenvalues --- 0.23856 0.23942 0.24397 0.24884 0.24939 Eigenvalues --- 0.24998 0.25075 0.25321 0.25751 0.25787 Eigenvalues --- 0.26700 0.27029 0.27178 0.31201 0.33054 Eigenvalues --- 0.33611 0.34613 0.35017 0.35167 0.35249 Eigenvalues --- 0.35494 0.35535 0.35544 0.35592 0.35703 Eigenvalues --- 0.35820 0.36047 0.36074 0.36339 0.37482 Eigenvalues --- 0.38879 0.40671 0.41128 0.41474 0.41531 Eigenvalues --- 0.42214 0.43796 0.43813 0.44796 0.45265 Eigenvalues --- 0.45445 0.46029 0.46407 0.46873 0.47878 Eigenvalues --- 0.48509 0.48685 0.50598 0.51270 0.51881 Eigenvalues --- 0.52941 0.53313 0.54214 0.54655 0.54945 Eigenvalues --- 0.60204 0.64830 1.30742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.45338880D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62505 -0.36236 -0.31284 -0.05222 0.04538 RFO-DIIS coefs: 0.00605 0.01573 0.02309 0.01212 0.00000 Iteration 1 RMS(Cart)= 0.00139920 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37668 -0.00002 -0.00023 0.00008 -0.00015 3.37653 R2 3.19322 0.00003 -0.00008 0.00015 0.00007 3.19329 R3 2.57965 0.00001 0.00010 -0.00007 0.00003 2.57968 R4 2.62584 -0.00002 -0.00012 -0.00005 -0.00017 2.62567 R5 1.82402 0.00001 0.00001 -0.00001 0.00000 1.82403 R6 2.68369 -0.00006 -0.00027 0.00007 -0.00020 2.68349 R7 2.57724 -0.00002 -0.00003 -0.00002 -0.00004 2.57719 R8 2.49744 -0.00001 0.00009 -0.00006 0.00003 2.49746 R9 2.57427 -0.00001 -0.00000 -0.00001 -0.00002 2.57425 R10 2.49511 0.00001 0.00002 0.00001 0.00002 2.49513 R11 2.55292 0.00001 -0.00008 0.00006 -0.00002 2.55291 R12 2.73986 -0.00001 0.00008 -0.00006 0.00001 2.73987 R13 2.54209 0.00001 0.00006 -0.00004 0.00002 2.54210 R14 2.52825 -0.00001 -0.00002 0.00004 0.00002 2.52827 R15 2.18444 -0.00002 -0.00002 0.00000 -0.00001 2.18443 R16 2.03969 0.00000 0.00004 -0.00002 0.00002 2.03970 R17 2.03724 0.00000 0.00004 -0.00002 0.00001 2.03725 R18 2.94891 0.00000 -0.00000 0.00000 -0.00000 2.94891 R19 2.05202 -0.00000 0.00001 -0.00001 -0.00000 2.05202 R20 2.06114 0.00000 0.00001 -0.00000 0.00001 2.06115 R21 2.96916 0.00004 0.00011 0.00015 0.00026 2.96942 R22 2.80548 -0.00001 -0.00016 0.00003 -0.00012 2.80536 R23 2.64705 0.00002 0.00006 -0.00001 0.00005 2.64710 R24 2.63953 -0.00002 -0.00013 0.00006 -0.00007 2.63946 R25 2.61830 -0.00001 -0.00002 -0.00000 -0.00002 2.61828 R26 2.04352 0.00000 0.00002 -0.00001 0.00001 2.04352 R27 2.63304 -0.00001 -0.00013 0.00009 -0.00003 2.63300 R28 2.61894 -0.00002 0.00007 -0.00011 -0.00004 2.61890 R29 2.05400 0.00000 0.00005 -0.00003 0.00002 2.05402 R30 2.57902 0.00002 0.00021 -0.00009 0.00011 2.57913 R31 2.60758 0.00000 0.00005 -0.00000 0.00005 2.60762 R32 2.04718 -0.00000 0.00003 -0.00003 0.00001 2.04718 R33 2.66126 -0.00000 0.00007 -0.00009 -0.00001 2.66125 R34 2.03951 0.00000 0.00004 -0.00003 0.00001 2.03952 R35 2.78728 0.00000 -0.00006 0.00006 -0.00000 2.78728 R36 2.65156 0.00000 -0.00002 0.00002 0.00001 2.65157 R37 2.65267 0.00001 -0.00006 0.00005 -0.00001 2.65266 R38 2.62128 -0.00001 0.00002 -0.00004 -0.00002 2.62125 R39 2.04541 0.00001 0.00005 -0.00002 0.00003 2.04543 R40 2.64988 0.00000 -0.00003 0.00003 -0.00000 2.64988 R41 2.04536 0.00001 0.00003 -0.00001 0.00002 2.04538 R42 2.65173 -0.00001 -0.00003 0.00001 -0.00002 2.65171 R43 2.70213 0.00000 0.00007 -0.00005 0.00003 2.70216 R44 2.61950 -0.00000 0.00005 -0.00004 0.00001 2.61951 R45 2.04569 0.00001 0.00003 -0.00001 0.00002 2.04571 R46 2.04403 0.00000 0.00003 -0.00002 0.00001 2.04404 A1 1.55113 -0.00000 0.00006 -0.00003 0.00002 1.55115 A2 1.92198 0.00001 0.00014 0.00001 0.00015 1.92213 A3 1.79536 0.00000 0.00006 -0.00005 0.00001 1.79538 A4 1.79228 -0.00000 0.00007 -0.00004 0.00002 1.79230 A5 1.90842 -0.00000 0.00000 -0.00002 -0.00001 1.90841 A6 2.11582 -0.00000 0.00010 -0.00005 0.00004 2.11586 A7 2.25889 0.00000 -0.00010 0.00007 -0.00003 2.25886 A8 1.96795 -0.00001 -0.00002 -0.00000 -0.00003 1.96792 A9 2.00350 0.00000 -0.00009 0.00007 -0.00002 2.00347 A10 2.15414 0.00000 0.00003 -0.00001 0.00001 2.15415 A11 2.12552 -0.00000 0.00007 -0.00006 0.00001 2.12554 A12 1.92522 -0.00000 -0.00004 0.00004 -0.00000 1.92521 A13 2.21282 -0.00001 -0.00004 -0.00004 -0.00007 2.21275 A14 2.14514 0.00001 0.00008 -0.00000 0.00008 2.14522 A15 1.96948 0.00000 0.00002 -0.00000 0.00002 1.96950 A16 1.87841 0.00000 -0.00004 0.00005 0.00002 1.87843 A17 1.90010 -0.00000 -0.00007 0.00002 -0.00005 1.90004 A18 1.92682 -0.00000 -0.00009 0.00007 -0.00002 1.92680 A19 1.87922 -0.00000 0.00008 -0.00008 -0.00000 1.87922 A20 1.90928 0.00000 0.00010 -0.00005 0.00004 1.90932 A21 1.82893 -0.00000 0.00013 -0.00001 0.00011 1.82904 A22 1.95620 -0.00000 -0.00003 0.00000 -0.00002 1.95618 A23 1.94805 -0.00000 0.00025 -0.00017 0.00008 1.94813 A24 1.94948 0.00000 -0.00015 0.00010 -0.00005 1.94943 A25 1.92619 0.00002 0.00003 0.00011 0.00014 1.92633 A26 1.85689 -0.00001 -0.00022 -0.00002 -0.00025 1.85664 A27 2.09752 -0.00002 0.00002 -0.00011 -0.00008 2.09743 A28 2.13646 0.00001 -0.00012 0.00008 -0.00004 2.13642 A29 2.04855 0.00002 0.00009 0.00003 0.00012 2.04867 A30 2.07454 -0.00002 -0.00014 0.00004 -0.00011 2.07443 A31 2.14391 0.00001 0.00015 -0.00006 0.00009 2.14400 A32 2.06348 0.00001 -0.00001 0.00001 -0.00000 2.06348 A33 2.05740 0.00000 0.00003 -0.00000 0.00002 2.05742 A34 2.08558 -0.00002 -0.00010 0.00002 -0.00008 2.08550 A35 2.13926 0.00001 0.00008 -0.00003 0.00005 2.13931 A36 2.06478 -0.00000 0.00014 -0.00012 0.00002 2.06481 A37 2.07375 0.00001 -0.00005 0.00009 0.00004 2.07379 A38 2.14344 -0.00001 -0.00010 0.00003 -0.00007 2.14337 A39 2.07970 0.00001 -0.00025 0.00025 -0.00000 2.07970 A40 2.04570 0.00002 -0.00011 0.00018 0.00008 2.04578 A41 2.08001 -0.00001 0.00003 -0.00001 0.00002 2.08003 A42 2.15662 -0.00001 0.00008 -0.00017 -0.00009 2.15653 A43 2.24135 -0.00003 0.00011 -0.00014 -0.00003 2.24132 A44 2.03722 0.00001 -0.00006 0.00009 0.00002 2.03724 A45 2.00461 0.00001 -0.00005 0.00005 0.00000 2.00461 A46 1.95860 0.00001 0.00003 0.00001 0.00004 1.95864 A47 2.19594 -0.00001 0.00000 -0.00004 -0.00004 2.19590 A48 2.12766 0.00001 -0.00003 0.00003 -0.00000 2.12765 A49 1.95456 -0.00001 -0.00003 -0.00001 -0.00004 1.95452 A50 2.09712 0.00001 -0.00002 0.00002 0.00000 2.09712 A51 2.23146 0.00000 0.00005 -0.00001 0.00004 2.23151 A52 1.99247 0.00001 -0.00003 0.00004 0.00001 1.99248 A53 2.10597 -0.00000 -0.00004 0.00000 -0.00004 2.10593 A54 2.18469 -0.00001 0.00007 -0.00005 0.00002 2.18471 A55 2.11957 0.00001 0.00000 0.00001 0.00002 2.11959 A56 2.08666 0.00000 -0.00000 0.00002 0.00001 2.08667 A57 2.07695 -0.00001 0.00000 -0.00003 -0.00003 2.07693 A58 2.10713 0.00000 -0.00000 0.00002 0.00002 2.10715 A59 2.10869 -0.00000 -0.00002 0.00001 -0.00001 2.10868 A60 2.06733 -0.00000 0.00003 -0.00003 -0.00000 2.06733 A61 2.09078 0.00000 0.00002 -0.00001 0.00001 2.09080 A62 2.09815 -0.00000 0.00002 -0.00001 0.00001 2.09816 A63 2.09425 -0.00000 -0.00004 0.00002 -0.00002 2.09423 A64 2.09345 -0.00001 -0.00003 0.00000 -0.00003 2.09342 A65 2.09397 0.00000 0.00003 -0.00001 0.00002 2.09399 A66 2.09576 0.00000 0.00000 0.00001 0.00001 2.09577 A67 2.09139 0.00001 0.00002 0.00000 0.00003 2.09142 A68 2.09337 -0.00000 -0.00004 0.00002 -0.00002 2.09335 A69 2.09842 -0.00000 0.00002 -0.00002 -0.00000 2.09842 A70 2.10665 -0.00000 -0.00001 0.00001 -0.00000 2.10665 A71 2.08299 -0.00000 -0.00000 -0.00001 -0.00001 2.08298 A72 2.09355 0.00000 0.00001 -0.00000 0.00001 2.09356 A73 3.14124 -0.00000 -0.00002 -0.00002 -0.00004 3.14120 A74 3.14147 0.00000 0.00001 0.00002 0.00003 3.14150 D1 -0.00689 -0.00000 0.00009 0.00001 0.00009 -0.00679 D2 3.08739 -0.00000 0.00012 -0.00005 0.00007 3.08747 D3 0.00039 0.00000 -0.00002 -0.00006 -0.00008 0.00031 D4 3.13335 0.00000 0.00002 0.00003 0.00005 3.13340 D5 -2.80333 -0.00000 0.00031 -0.00022 0.00010 -2.80323 D6 -0.68597 -0.00000 0.00020 -0.00010 0.00010 -0.68588 D7 1.39500 -0.00002 0.00007 -0.00025 -0.00018 1.39482 D8 0.00266 0.00000 -0.00001 0.00006 0.00005 0.00271 D9 3.13709 0.00000 -0.00005 0.00006 0.00001 3.13710 D10 -0.00283 -0.00000 0.00003 -0.00011 -0.00008 -0.00291 D11 3.14060 -0.00000 -0.00010 0.00005 -0.00005 3.14055 D12 -0.00051 -0.00000 0.00003 -0.00008 -0.00005 -0.00055 D13 -3.13132 -0.00000 0.00007 -0.00008 -0.00001 -3.13133 D14 -0.00136 0.00000 -0.00001 0.00001 -0.00000 -0.00136 D15 -3.13592 0.00000 0.00002 0.00001 0.00003 -3.13589 D16 0.00223 0.00000 -0.00004 0.00012 0.00008 0.00231 D17 -3.14112 0.00000 0.00008 -0.00003 0.00006 -3.14107 D18 3.13189 0.00000 -0.00009 0.00013 0.00004 3.13193 D19 -0.01146 0.00000 0.00004 -0.00002 0.00002 -0.01144 D20 1.76187 0.00000 -0.00039 0.00015 -0.00024 1.76163 D21 -0.36831 0.00000 -0.00027 0.00003 -0.00024 -0.36856 D22 -2.43608 -0.00000 -0.00032 0.00006 -0.00027 -2.43635 D23 -1.36656 0.00000 -0.00034 0.00014 -0.00020 -1.36676 D24 2.78644 0.00000 -0.00022 0.00002 -0.00020 2.78624 D25 0.71868 -0.00000 -0.00028 0.00005 -0.00023 0.71845 D26 0.01182 0.00000 -0.00013 0.00005 -0.00008 0.01174 D27 -3.08458 0.00000 -0.00017 0.00010 -0.00007 -3.08465 D28 -0.01176 0.00000 0.00012 -0.00010 0.00003 -0.01173 D29 3.14133 0.00000 -0.00003 0.00001 -0.00002 3.14131 D30 1.13804 -0.00000 -0.00021 0.00003 -0.00018 1.13786 D31 -0.98373 -0.00000 -0.00018 -0.00002 -0.00019 -0.98392 D32 -3.04568 0.00000 0.00018 -0.00012 0.00005 -3.04563 D33 -3.04244 -0.00000 -0.00030 0.00015 -0.00016 -3.04259 D34 1.11898 -0.00000 -0.00027 0.00010 -0.00017 1.11880 D35 -0.94298 0.00000 0.00008 -0.00001 0.00007 -0.94290 D36 -0.95922 -0.00000 -0.00019 0.00007 -0.00012 -0.95934 D37 -3.08099 -0.00000 -0.00016 0.00002 -0.00014 -3.08113 D38 1.14024 0.00000 0.00020 -0.00009 0.00011 1.14035 D39 -0.02985 -0.00000 0.00026 -0.00005 0.00020 -0.02965 D40 -3.13121 -0.00000 0.00033 -0.00020 0.00013 -3.13108 D41 2.01659 -0.00000 0.00030 -0.00000 0.00030 2.01689 D42 -1.08477 -0.00001 0.00037 -0.00015 0.00023 -1.08454 D43 -2.16364 0.00001 0.00011 0.00017 0.00029 -2.16335 D44 1.01819 0.00001 0.00018 0.00003 0.00022 1.01840 D45 0.08951 0.00000 -0.00086 -0.00007 -0.00093 0.08858 D46 -3.04632 0.00000 -0.00072 0.00009 -0.00063 -3.04694 D47 -1.93683 -0.00001 -0.00118 -0.00002 -0.00120 -1.93803 D48 1.21053 -0.00000 -0.00105 0.00015 -0.00090 1.20963 D49 2.22845 -0.00001 -0.00089 -0.00019 -0.00108 2.22737 D50 -0.90738 -0.00001 -0.00075 -0.00002 -0.00077 -0.90816 D51 -3.12022 0.00000 0.00003 -0.00005 -0.00001 -3.12023 D52 -0.03349 -0.00001 -0.00007 -0.00020 -0.00027 -0.03375 D53 -0.01687 0.00000 -0.00004 0.00009 0.00005 -0.01682 D54 3.06986 -0.00000 -0.00014 -0.00006 -0.00020 3.06966 D55 0.06335 -0.00001 -0.00007 0.00000 -0.00006 0.06329 D56 -3.12281 -0.00000 0.00011 0.00001 0.00012 -3.12269 D57 -3.03908 -0.00001 0.00001 -0.00013 -0.00013 -3.03921 D58 0.05795 -0.00000 0.00018 -0.00012 0.00006 0.05800 D59 3.13984 0.00000 -0.00016 0.00017 0.00001 3.13984 D60 -0.04879 -0.00000 -0.00005 -0.00004 -0.00010 -0.04889 D61 0.05056 0.00001 -0.00007 0.00032 0.00025 0.05080 D62 -3.13807 0.00001 0.00004 0.00010 0.00014 -3.13793 D63 -3.11428 -0.00000 0.00014 -0.00021 -0.00007 -3.11435 D64 0.07868 -0.00000 0.00022 -0.00015 0.00006 0.07874 D65 0.07508 -0.00000 0.00002 0.00001 0.00003 0.07511 D66 -3.01514 0.00000 0.00010 0.00006 0.00017 -3.01498 D67 -0.03403 0.00000 0.00011 -0.00004 0.00008 -0.03395 D68 3.05401 0.00000 0.00003 -0.00009 -0.00006 3.05395 D69 3.06407 0.00000 -0.00004 0.00011 0.00007 3.06414 D70 -0.03212 0.00000 -0.00022 0.00010 -0.00012 -0.03225 D71 0.06246 0.00001 0.00036 0.00013 0.00050 0.06295 D72 -3.13073 0.00001 0.00040 0.00008 0.00048 -3.13026 D73 -3.08481 0.00000 0.00023 -0.00003 0.00020 -3.08461 D74 0.00518 0.00000 0.00027 -0.00009 0.00018 0.00537 D75 0.00631 -0.00000 -0.00005 0.00010 0.00005 0.00635 D76 3.13581 -0.00000 0.00011 -0.00001 0.00010 3.13590 D77 -3.12584 -0.00000 -0.00010 0.00001 -0.00009 -3.12593 D78 0.00366 -0.00000 0.00007 -0.00010 -0.00004 0.00362 D79 -3.02887 -0.00001 -0.00078 -0.00030 -0.00108 -3.02995 D80 0.11145 -0.00001 -0.00075 -0.00030 -0.00106 0.11039 D81 0.12555 -0.00001 -0.00096 -0.00018 -0.00114 0.12441 D82 -3.01732 -0.00001 -0.00093 -0.00019 -0.00111 -3.01843 D83 -3.14064 0.00000 0.00000 0.00002 0.00002 -3.14061 D84 0.00919 0.00000 -0.00005 0.00003 -0.00002 0.00916 D85 0.00223 0.00000 -0.00002 0.00002 -0.00000 0.00223 D86 -3.13113 0.00000 -0.00008 0.00003 -0.00005 -3.13118 D87 3.13964 -0.00000 -0.00000 -0.00002 -0.00002 3.13962 D88 0.00049 -0.00000 -0.00001 -0.00002 -0.00004 0.00045 D89 -0.00320 -0.00000 0.00002 -0.00002 0.00000 -0.00320 D90 3.14083 -0.00000 0.00002 -0.00003 -0.00001 3.14082 D91 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 D92 -3.13924 -0.00000 0.00001 -0.00002 -0.00001 -3.13925 D93 3.13354 0.00000 0.00006 -0.00001 0.00005 3.13360 D94 -0.00568 -0.00000 0.00006 -0.00003 0.00003 -0.00565 D95 -0.00128 -0.00000 0.00001 -0.00002 -0.00001 -0.00130 D96 3.14088 -0.00000 0.00000 -0.00002 -0.00002 3.14086 D97 3.13795 -0.00000 0.00001 -0.00001 0.00000 3.13795 D98 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D99 0.00033 0.00000 -0.00001 0.00003 0.00002 0.00034 D100 -3.14156 0.00000 -0.00001 0.00002 0.00002 -3.14154 D101 3.14134 0.00000 -0.00000 0.00002 0.00002 3.14137 D102 -0.00054 0.00000 0.00000 0.00002 0.00002 -0.00052 D103 0.00194 -0.00000 -0.00001 -0.00000 -0.00001 0.00193 D104 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D105 -3.13936 0.00000 -0.00001 0.00000 -0.00001 -3.13937 D106 -0.00022 0.00000 -0.00000 0.00001 0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007279 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-7.064575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.102978 5.337402 7.710488 2 9 0 -0.416350 7.451335 1.453165 3 9 0 2.942284 10.179933 4.786880 4 8 0 2.692070 5.918864 5.020880 5 1 0 1.757136 5.722521 4.882961 6 7 0 5.305175 6.045583 1.663804 7 7 0 4.958405 8.113367 2.510796 8 7 0 4.780569 7.166999 3.474357 9 7 0 1.871503 7.723189 8.747172 10 7 0 -0.032978 9.146267 15.985081 11 6 0 5.269069 7.391944 1.449473 12 6 0 4.991421 5.942758 2.943496 13 6 0 4.407569 7.532244 4.826988 14 6 0 2.888158 7.322209 5.114083 15 6 0 1.989880 8.113070 4.095861 16 6 0 1.152394 7.421660 3.211119 17 6 0 0.391201 8.145303 2.307442 18 6 0 0.381909 9.538339 2.280651 19 6 0 1.235329 10.217728 3.135473 20 6 0 2.020115 9.505894 3.995784 21 6 0 2.541627 7.834465 6.463656 22 6 0 2.171987 7.118349 7.583770 23 6 0 1.681035 5.502888 9.338388 24 6 0 1.605848 6.853859 9.728840 25 6 0 1.255186 7.329484 11.080263 26 6 0 1.103223 6.438298 12.153353 27 6 0 0.772021 6.901684 13.418125 28 6 0 0.586249 8.275279 13.630372 29 6 0 0.737304 9.175442 12.564575 30 6 0 1.069555 8.702684 11.304566 31 6 0 0.243875 8.757152 14.932388 32 1 0 5.482066 7.847892 0.494607 33 1 0 4.907578 5.033450 3.516519 34 1 0 1.109184 6.342032 3.167195 35 1 0 -0.325060 10.045157 1.628904 36 1 0 2.573953 8.908672 6.600126 37 1 0 1.497634 4.627632 9.942628 38 1 0 1.248906 5.374619 12.015705 39 1 0 0.659008 6.207020 14.240433 40 1 0 0.593919 10.235847 12.728517 41 1 0 1.186024 9.394757 10.481487 42 1 0 4.680067 8.573116 4.973516 43 1 0 4.965973 6.909615 5.527113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068934 0.000000 3 F 5.718568 5.462538 0.000000 4 O 2.814093 4.973865 4.274818 0.000000 5 H 2.874515 4.413200 4.613278 0.965233 0.000000 6 N 6.878807 5.895452 5.694709 4.256095 4.801659 7 N 6.549523 5.517686 3.676410 4.031457 4.646659 8 N 5.334953 5.583371 3.765604 2.882951 3.634809 9 N 2.611565 7.649230 4.781849 4.220683 4.352916 10 N 9.356209 14.635449 11.632728 11.749711 11.755153 11 C 7.310649 5.685730 4.932047 4.643903 5.187435 12 C 5.606584 5.808690 5.054767 3.098889 3.777649 13 C 4.294537 5.887225 3.026371 2.362949 3.209833 14 C 3.361144 4.933434 2.876904 1.420041 1.972722 15 C 4.558800 3.634787 2.378340 2.482594 2.527533 16 C 5.048966 2.356319 3.646203 2.811447 2.459236 17 C 6.325140 1.365108 4.098213 4.196877 3.790639 18 C 7.077646 2.382758 3.639828 5.093751 4.819101 19 C 6.745455 3.634713 2.375346 4.914986 4.851071 20 C 5.584104 4.077068 1.389445 3.790663 3.894888 21 C 2.825302 5.831075 2.910897 2.402866 2.752151 22 C 1.786782 6.662934 4.217730 2.877091 3.068356 23 C 1.689816 8.388815 6.646934 4.453774 4.461487 24 C 2.573038 8.540086 6.105064 4.921278 4.978490 25 C 4.005312 9.771894 7.111823 6.385186 6.421903 26 C 4.685139 10.854924 8.464450 7.325736 7.334749 27 C 6.065932 12.036387 9.484480 8.669847 8.672364 28 C 6.780605 12.246161 9.348046 9.171179 9.187206 29 C 6.337016 11.303402 8.146379 8.445930 8.483509 30 C 5.030952 10.041110 6.940433 7.061651 7.112746 31 C 8.204072 13.558412 10.594200 10.596581 10.606128 32 H 8.354026 5.988940 5.505680 5.656181 6.135957 33 H 5.054459 6.200629 5.653537 2.820556 3.502466 34 H 4.757985 2.548667 4.551167 2.474015 1.935843 35 H 8.064986 2.601372 4.546044 6.134727 5.797380 36 H 3.769442 6.128373 2.244912 3.383330 3.710446 37 H 2.419228 9.149187 7.713417 5.226621 5.183277 38 H 4.389272 10.892799 8.843895 7.162855 7.159285 39 H 6.743995 12.892593 10.505573 9.445451 9.434136 40 H 7.173049 11.657947 8.281760 9.079992 9.125565 41 H 4.998136 9.373105 6.010782 6.645918 6.719746 42 H 4.960065 6.294818 2.374149 3.316539 4.083824 43 H 3.928832 6.771995 3.916406 2.531500 3.481488 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 2.193374 1.362237 0.000000 9 N 8.048514 6.969475 6.047692 0.000000 10 N 15.595163 14.406150 13.550127 7.618368 0.000000 11 C 1.363793 1.320367 2.095087 8.056648 15.571552 12 C 1.321600 2.213563 1.350940 6.825429 14.338410 13 C 3.608544 2.450688 1.449877 4.672893 12.117202 14 C 4.401839 3.418913 2.508787 3.793903 11.403456 15 C 4.602238 3.365200 3.011522 4.669123 12.104256 16 C 4.640406 3.931238 3.646615 5.590699 12.944245 17 C 5.382401 4.571840 4.646001 6.621147 13.720775 18 C 6.067817 4.798732 5.137743 6.879647 13.716313 19 C 6.011344 4.322019 4.689405 6.174027 12.956429 20 C 5.310697 3.574614 3.655464 5.076988 12.169132 21 C 5.820299 4.641520 3.793979 2.382413 9.950224 22 C 6.783340 5.872755 4.867683 1.345223 8.919437 23 C 8.504597 8.010729 6.838365 2.305548 7.771137 24 C 8.909722 8.057678 7.021073 1.337901 6.861591 25 C 10.330563 9.368248 8.384780 2.445029 5.386771 26 C 11.306692 10.518897 9.454039 3.720655 4.827648 27 C 12.627212 11.745800 10.724615 4.868422 3.503633 28 C 13.055212 11.949349 11.043787 5.079599 2.585869 29 C 12.226540 10.955555 10.149576 4.238870 3.506287 30 C 10.860247 9.633319 8.800120 2.853558 4.829034 31 C 14.457687 13.301775 12.425645 6.478824 1.155950 32 H 2.155605 2.099932 3.136021 9.008693 16.494129 33 H 2.148266 3.240363 2.137742 6.619077 14.028165 34 H 4.467036 4.287772 3.775445 5.798695 13.170667 35 H 6.906328 5.694256 6.144668 7.802959 14.387256 36 H 6.326463 4.800077 4.203927 2.551199 9.743199 37 H 9.222088 8.908391 7.685349 3.339367 7.698836 38 H 11.138463 10.564299 9.414876 4.072679 5.623567 39 H 13.408376 12.637380 11.567940 5.826220 3.487379 40 H 12.735075 11.311741 10.610624 4.878195 3.490758 41 H 10.292517 8.910933 8.184346 2.504371 5.642452 42 H 4.211102 2.520681 2.057849 4.780259 11.991491 43 H 3.973257 3.247653 2.077120 4.539429 11.805135 11 12 13 14 15 11 C 0.000000 12 C 2.099841 0.000000 13 C 3.488477 2.532763 0.000000 14 C 4.370694 3.322357 1.560496 0.000000 15 C 4.275099 3.879104 2.591742 1.571350 0.000000 16 C 4.477867 4.122730 3.635852 2.577603 1.400785 17 C 5.009716 5.139824 4.780707 3.845713 2.399011 18 C 5.402055 5.883466 5.168577 4.384159 2.812819 19 C 5.205642 5.693896 4.487332 3.876954 2.433368 20 C 4.637691 4.757300 3.207199 2.602416 1.396742 21 C 5.725102 4.687385 2.500352 1.484532 2.447141 22 C 6.877235 5.555481 3.573371 2.579498 3.631548 23 C 8.870034 7.214347 5.648452 4.755190 5.864514 24 C 9.069545 7.637612 5.686651 4.812447 5.784769 25 C 10.433948 9.060323 7.005860 6.185624 7.066516 26 C 11.525483 10.009252 8.111168 7.315641 8.277330 27 C 12.795016 11.333170 9.349998 8.579742 9.479200 28 C 13.079884 11.792180 9.625703 8.873235 9.638640 29 C 12.135207 11.005132 8.720161 7.973109 8.626511 30 C 10.792442 9.638761 7.380466 6.598113 7.291095 31 C 14.453559 13.198241 10.997994 10.268905 10.995167 32 H 1.079364 3.141230 4.474785 5.323934 5.023417 33 H 3.156873 1.078066 2.865538 3.445097 4.281666 34 H 4.621420 3.909121 3.879543 2.813515 2.185091 35 H 6.194031 6.842719 6.240212 5.466780 3.895868 36 H 6.007773 5.292612 2.898399 2.196340 2.691740 37 H 9.695300 7.932463 6.563100 5.701680 6.824608 38 H 11.483752 9.830268 8.143104 7.356129 8.412614 39 H 13.647907 12.102084 10.218654 9.460604 10.407526 40 H 12.536413 11.554881 9.180826 8.469499 8.998758 41 H 10.112358 9.122426 6.769096 6.000144 6.562402 42 H 3.763107 3.337170 1.085882 2.189855 2.866884 43 H 4.117239 2.758721 1.090714 2.158273 3.514814 16 17 18 19 20 16 C 0.000000 17 C 1.385534 0.000000 18 C 2.437160 1.393324 0.000000 19 C 2.798321 2.386029 1.385863 0.000000 20 C 2.390119 2.712022 2.372015 1.364819 0.000000 21 C 3.560810 4.689889 5.006505 4.296877 3.025895 22 C 4.500182 5.662638 6.097852 5.501893 4.312433 23 C 6.442404 7.621039 8.233119 7.804136 6.684494 24 C 6.558102 7.630225 8.011241 7.411167 6.330311 25 C 7.870355 8.852933 9.114539 8.453522 7.450619 26 C 8.996275 10.018123 10.373080 9.778737 8.763376 27 C 10.227317 11.186549 11.451963 10.814053 9.854956 28 C 10.469480 11.325355 11.421613 10.692863 9.818130 29 C 9.525502 10.314540 10.296460 9.499598 8.670582 30 C 8.194617 9.039860 9.088576 8.310049 7.413973 31 C 11.832037 12.640622 12.676583 11.928264 11.105177 32 H 5.129052 5.412184 5.662082 5.533992 5.195413 33 H 4.460743 5.616329 6.504081 6.364538 5.345081 34 H 1.081385 2.122842 3.395772 3.877878 3.395052 35 H 3.401325 2.140769 1.086943 2.175855 3.375318 36 H 3.964518 4.875886 4.884608 3.938192 2.728737 37 H 7.296506 8.479049 9.168739 8.812227 7.709435 38 H 9.039934 10.132260 10.623536 10.115058 9.054354 39 H 11.106959 12.092350 12.418167 11.821086 10.848411 40 H 9.940443 10.630628 10.473269 9.614480 8.878485 41 H 7.533424 8.307098 8.241415 7.392133 6.540061 42 H 4.108086 5.068071 5.163075 4.236670 2.983518 43 H 4.491036 5.729026 6.201883 5.530032 4.214702 21 22 23 24 25 21 C 0.000000 22 C 1.379896 0.000000 23 C 3.800126 2.435043 0.000000 24 C 3.535350 2.234233 1.408272 0.000000 25 C 4.819025 3.620852 2.559674 1.474967 0.000000 26 C 6.032491 4.741921 3.022067 2.510694 1.403149 27 C 7.236451 6.003878 4.407628 3.782641 2.425296 28 C 7.441750 6.357236 5.225498 4.275742 2.800903 29 C 6.501924 5.576591 4.978610 3.766365 2.424653 30 C 5.133732 4.191634 3.805057 2.487705 1.403727 31 C 8.823290 7.772097 6.629367 5.705647 4.230822 32 H 6.654015 7.857804 9.907541 10.064007 11.410144 33 H 4.704150 5.326612 6.672715 7.266929 8.707581 34 H 3.891774 4.608509 6.254183 6.600290 7.975778 35 H 6.039857 7.089561 9.170211 8.917497 9.959932 36 H 1.083323 2.081920 4.460354 3.866308 4.929971 37 H 4.845302 3.496089 1.079266 2.239085 2.941598 38 H 6.208640 4.851259 2.714997 2.746872 2.167161 39 H 8.165238 6.887002 5.056717 4.655038 3.406176 40 H 6.986321 6.219125 5.922474 4.632484 3.406018 41 H 4.518311 3.814567 4.086363 2.683075 2.151435 42 H 2.709067 3.901312 6.121487 5.917750 7.111173 43 H 2.758607 3.475595 5.224511 5.380340 6.692062 26 27 28 29 30 26 C 0.000000 27 C 1.387108 0.000000 28 C 2.413161 1.402257 0.000000 29 C 2.791945 2.428936 1.403222 0.000000 30 C 2.418474 2.792716 2.413635 1.386187 0.000000 31 C 3.720027 2.452488 1.429919 2.454583 3.720996 32 H 12.533459 13.787573 14.024978 13.036844 11.707098 33 H 9.541574 10.891967 11.466184 10.789560 9.425889 34 H 8.986676 10.271731 10.653121 9.822284 8.472960 35 H 11.216659 12.250336 12.165450 11.021521 9.867401 36 H 6.253330 7.332126 7.333247 6.246527 4.943420 37 H 2.884680 4.216266 5.266442 5.304270 4.317890 38 H 1.082397 2.127470 3.385276 3.874177 3.407918 39 H 2.146327 1.082368 2.157583 3.409716 3.875075 40 H 3.874478 3.409388 2.158061 1.082541 2.145800 41 H 3.397447 3.874359 3.395356 2.142127 1.081661 42 H 8.300681 9.453990 9.580668 8.575100 7.289360 43 H 7.684402 8.936294 9.311810 8.517128 7.195563 31 32 33 34 35 31 C 0.000000 32 H 15.385543 0.000000 33 H 12.881699 4.169301 0.000000 34 H 12.041650 5.341576 4.032643 0.000000 35 H 13.377793 6.311681 7.487376 4.258701 0.000000 36 H 8.653255 6.845417 5.474649 4.529702 5.865912 37 H 6.597163 10.747600 7.286103 6.999754 10.089094 38 H 4.578063 12.520879 9.259505 8.902333 11.496822 39 H 2.674755 14.659540 11.594394 11.083208 13.219318 40 H 2.676961 13.388983 11.425126 10.336642 11.139223 41 H 4.593986 10.981190 9.021183 7.926153 9.004144 42 H 10.903797 4.607579 3.834558 4.581674 6.197147 43 H 10.685074 5.145177 2.750617 4.556993 7.281668 36 37 38 39 40 36 H 0.000000 37 H 5.536975 0.000000 38 H 6.601044 2.217544 0.000000 39 H 8.327079 4.654985 2.447507 0.000000 40 H 6.575645 6.326923 4.956677 4.303670 0.000000 41 H 4.150613 4.807594 4.303405 4.956723 2.471268 42 H 2.682195 7.098366 8.461422 10.375118 8.921957 43 H 3.296868 6.060825 7.633781 9.745026 9.057532 41 42 43 41 H 0.000000 42 H 6.574281 0.000000 43 H 6.708931 1.776358 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): 0.3067115 0.0580288 0.0548548 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 2788.3903285037 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.70D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.001199 -0.000721 0.000455 Rot= 1.000000 0.000012 -0.000005 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2548 1430. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1965 1849. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392734 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002549 -0.000007858 -0.000013788 2 9 -0.000003838 0.000001875 0.000000991 3 9 0.000005802 0.000015949 0.000004891 4 8 0.000007579 0.000017061 -0.000019368 5 1 -0.000001762 0.000002078 0.000005502 6 7 -0.000010221 0.000002813 0.000010728 7 7 -0.000002709 0.000015835 0.000008381 8 7 -0.000010891 0.000005123 0.000003221 9 7 -0.000007375 -0.000003221 0.000006244 10 7 0.000002109 -0.000002443 0.000000327 11 6 0.000003493 -0.000017511 0.000005606 12 6 0.000010722 -0.000008204 -0.000017530 13 6 0.000002125 0.000000311 -0.000018591 14 6 0.000027846 -0.000038969 0.000005100 15 6 -0.000014335 0.000030274 -0.000015919 16 6 -0.000015148 -0.000014944 -0.000002650 17 6 0.000009070 -0.000007362 0.000012485 18 6 -0.000001810 0.000019775 -0.000002480 19 6 0.000003951 -0.000015714 -0.000003476 20 6 -0.000017996 -0.000007807 -0.000000965 21 6 -0.000010051 0.000024753 0.000015519 22 6 -0.000003161 -0.000000139 -0.000003065 23 6 -0.000000171 0.000001706 0.000026252 24 6 0.000004496 -0.000000851 -0.000025829 25 6 0.000001387 -0.000011452 0.000001715 26 6 -0.000004441 0.000001464 0.000009405 27 6 0.000004417 -0.000012114 -0.000008127 28 6 -0.000001244 0.000007965 0.000009680 29 6 0.000002988 -0.000004978 -0.000006675 30 6 -0.000000064 0.000013661 0.000010468 31 6 0.000002400 -0.000003929 -0.000005724 32 1 -0.000002895 0.000003075 0.000003848 33 1 -0.000000196 0.000000315 -0.000005242 34 1 0.000007275 0.000003081 0.000002080 35 1 0.000003521 0.000002093 0.000003925 36 1 0.000002233 -0.000005932 -0.000000022 37 1 0.000003180 0.000003477 -0.000000594 38 1 0.000000409 0.000000419 0.000001416 39 1 0.000001480 -0.000001557 -0.000001343 40 1 0.000001795 -0.000001038 -0.000000361 41 1 0.000000960 -0.000002773 0.000002275 42 1 -0.000002571 -0.000003857 0.000001674 43 1 -0.000000907 -0.000000451 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038969 RMS 0.000009871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023832 RMS 0.000005750 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= -6.77D-08 DEPred=-7.06D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 3.52D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00435 0.00756 0.00858 0.01087 Eigenvalues --- 0.01125 0.01458 0.01513 0.01615 0.01743 Eigenvalues --- 0.01756 0.01782 0.01974 0.02044 0.02051 Eigenvalues --- 0.02095 0.02109 0.02114 0.02125 0.02153 Eigenvalues --- 0.02157 0.02158 0.02182 0.02187 0.02192 Eigenvalues --- 0.02202 0.02273 0.02298 0.02327 0.02429 Eigenvalues --- 0.02464 0.02481 0.02541 0.03443 0.03972 Eigenvalues --- 0.04331 0.04796 0.05458 0.06595 0.07083 Eigenvalues --- 0.07903 0.08579 0.09484 0.12613 0.13034 Eigenvalues --- 0.15670 0.15818 0.15969 0.15999 0.16000 Eigenvalues --- 0.16003 0.16007 0.16020 0.16081 0.16147 Eigenvalues --- 0.16276 0.17343 0.19302 0.21164 0.22044 Eigenvalues --- 0.22189 0.22875 0.23030 0.23479 0.23704 Eigenvalues --- 0.23887 0.23933 0.24504 0.24861 0.24940 Eigenvalues --- 0.24995 0.25099 0.25363 0.25779 0.25814 Eigenvalues --- 0.26625 0.27043 0.27873 0.31256 0.33515 Eigenvalues --- 0.33681 0.34616 0.35125 0.35157 0.35260 Eigenvalues --- 0.35445 0.35528 0.35545 0.35636 0.35704 Eigenvalues --- 0.35874 0.36047 0.36084 0.36383 0.37645 Eigenvalues --- 0.39238 0.40184 0.41297 0.41453 0.41726 Eigenvalues --- 0.42211 0.43530 0.44065 0.44734 0.45328 Eigenvalues --- 0.45541 0.45981 0.46416 0.47084 0.47887 Eigenvalues --- 0.48604 0.48966 0.50666 0.51132 0.52558 Eigenvalues --- 0.53072 0.53787 0.54225 0.54548 0.55525 Eigenvalues --- 0.60151 0.65467 1.30841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.79377044D-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: 1.68707 -0.64920 -0.15868 0.12082 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063292 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37653 0.00001 -0.00009 0.00005 -0.00003 3.37650 R2 3.19329 0.00002 0.00007 0.00001 0.00008 3.19337 R3 2.57968 0.00000 0.00002 -0.00000 0.00002 2.57970 R4 2.62567 0.00001 -0.00011 0.00005 -0.00006 2.62561 R5 1.82403 0.00000 0.00001 -0.00000 0.00001 1.82403 R6 2.68349 -0.00002 -0.00013 -0.00000 -0.00014 2.68335 R7 2.57719 -0.00001 -0.00003 0.00000 -0.00003 2.57717 R8 2.49746 -0.00002 0.00001 -0.00002 -0.00001 2.49745 R9 2.57425 -0.00001 -0.00002 0.00000 -0.00001 2.57424 R10 2.49513 0.00000 0.00002 -0.00000 0.00001 2.49515 R11 2.55291 0.00001 -0.00000 0.00001 0.00001 2.55292 R12 2.73987 -0.00001 0.00000 -0.00002 -0.00002 2.73985 R13 2.54210 0.00000 0.00001 -0.00001 0.00001 2.54211 R14 2.52827 -0.00001 0.00001 -0.00001 -0.00000 2.52826 R15 2.18443 -0.00000 -0.00001 0.00001 -0.00001 2.18442 R16 2.03970 -0.00000 0.00001 -0.00001 0.00000 2.03970 R17 2.03725 -0.00000 0.00001 -0.00000 0.00000 2.03725 R18 2.94891 -0.00001 0.00000 -0.00004 -0.00004 2.94887 R19 2.05202 -0.00000 -0.00000 -0.00001 -0.00001 2.05201 R20 2.06115 0.00000 0.00001 0.00000 0.00001 2.06116 R21 2.96942 0.00002 0.00019 -0.00001 0.00018 2.96960 R22 2.80536 0.00002 -0.00007 0.00007 0.00000 2.80536 R23 2.64710 0.00000 0.00004 -0.00001 0.00003 2.64713 R24 2.63946 -0.00000 -0.00005 -0.00000 -0.00005 2.63940 R25 2.61828 -0.00001 -0.00002 -0.00001 -0.00002 2.61826 R26 2.04352 -0.00000 -0.00000 -0.00001 -0.00001 2.04351 R27 2.63300 0.00001 -0.00002 0.00003 0.00001 2.63301 R28 2.61890 -0.00001 -0.00004 -0.00000 -0.00004 2.61886 R29 2.05402 -0.00000 0.00001 -0.00001 -0.00000 2.05402 R30 2.57913 -0.00001 0.00007 -0.00003 0.00003 2.57917 R31 2.60762 0.00000 0.00003 0.00001 0.00004 2.60766 R32 2.04718 -0.00001 -0.00000 -0.00001 -0.00001 2.04718 R33 2.66125 -0.00001 -0.00001 -0.00002 -0.00003 2.66122 R34 2.03952 -0.00000 0.00000 -0.00001 -0.00001 2.03951 R35 2.78728 0.00001 0.00000 0.00001 0.00002 2.78730 R36 2.65157 0.00000 0.00001 0.00000 0.00001 2.65157 R37 2.65266 0.00001 -0.00000 0.00001 0.00001 2.65267 R38 2.62125 -0.00001 -0.00002 -0.00000 -0.00002 2.62123 R39 2.04543 -0.00000 0.00002 -0.00001 0.00001 2.04544 R40 2.64988 0.00001 0.00000 0.00001 0.00001 2.64989 R41 2.04538 -0.00000 0.00002 -0.00001 0.00001 2.04539 R42 2.65171 0.00000 -0.00001 0.00001 -0.00001 2.65170 R43 2.70216 -0.00001 0.00002 -0.00002 -0.00000 2.70215 R44 2.61951 -0.00001 0.00000 -0.00001 -0.00001 2.61951 R45 2.04571 -0.00000 0.00002 -0.00001 0.00001 2.04572 R46 2.04404 -0.00000 0.00000 -0.00001 -0.00000 2.04404 A1 1.55115 -0.00000 0.00001 -0.00000 0.00001 1.55116 A2 1.92213 -0.00000 0.00009 -0.00007 0.00002 1.92216 A3 1.79538 -0.00000 0.00000 0.00001 0.00002 1.79539 A4 1.79230 -0.00001 0.00001 -0.00002 -0.00001 1.79229 A5 1.90841 0.00000 -0.00001 0.00002 0.00001 1.90842 A6 2.11586 -0.00001 0.00002 -0.00003 -0.00002 2.11584 A7 2.25886 0.00001 -0.00001 0.00002 0.00001 2.25887 A8 1.96792 0.00000 -0.00002 0.00001 -0.00000 1.96792 A9 2.00347 0.00001 -0.00000 0.00001 0.00000 2.00348 A10 2.15415 -0.00000 0.00001 0.00001 0.00002 2.15418 A11 2.12554 -0.00001 -0.00000 -0.00002 -0.00002 2.12551 A12 1.92521 -0.00000 0.00000 -0.00002 -0.00002 1.92520 A13 2.21275 -0.00000 -0.00006 0.00002 -0.00004 2.21271 A14 2.14522 0.00000 0.00005 0.00000 0.00006 2.14528 A15 1.96950 -0.00000 0.00002 -0.00001 0.00001 1.96950 A16 1.87843 0.00000 0.00001 0.00001 0.00003 1.87846 A17 1.90004 0.00000 -0.00003 0.00002 -0.00001 1.90003 A18 1.92680 0.00000 -0.00002 0.00000 -0.00002 1.92678 A19 1.87922 -0.00000 -0.00001 -0.00001 -0.00002 1.87920 A20 1.90932 -0.00000 0.00003 -0.00001 0.00002 1.90933 A21 1.82904 -0.00001 0.00006 -0.00008 -0.00001 1.82903 A22 1.95618 -0.00000 -0.00002 -0.00008 -0.00010 1.95608 A23 1.94813 0.00001 0.00005 0.00012 0.00016 1.94829 A24 1.94943 0.00001 -0.00005 0.00005 -0.00000 1.94943 A25 1.92633 0.00001 0.00009 0.00004 0.00013 1.92646 A26 1.85664 -0.00001 -0.00012 -0.00005 -0.00017 1.85647 A27 2.09743 -0.00002 -0.00007 -0.00005 -0.00012 2.09731 A28 2.13642 0.00002 -0.00002 0.00005 0.00003 2.13645 A29 2.04867 0.00001 0.00009 0.00000 0.00009 2.04876 A30 2.07443 -0.00001 -0.00008 0.00001 -0.00006 2.07437 A31 2.14400 -0.00000 0.00004 -0.00005 -0.00001 2.14399 A32 2.06348 0.00001 0.00003 0.00004 0.00007 2.06355 A33 2.05742 0.00000 0.00002 -0.00000 0.00002 2.05744 A34 2.08550 -0.00000 -0.00006 0.00002 -0.00004 2.08546 A35 2.13931 0.00000 0.00004 -0.00001 0.00003 2.13934 A36 2.06481 -0.00000 -0.00000 -0.00001 -0.00001 2.06479 A37 2.07379 0.00001 0.00004 -0.00000 0.00004 2.07383 A38 2.14337 -0.00000 -0.00004 0.00001 -0.00003 2.14334 A39 2.07970 0.00001 0.00003 0.00002 0.00005 2.07975 A40 2.04578 0.00002 0.00007 0.00001 0.00008 2.04586 A41 2.08003 -0.00001 0.00002 -0.00001 0.00000 2.08004 A42 2.15653 -0.00001 -0.00008 -0.00000 -0.00008 2.15645 A43 2.24132 0.00000 -0.00004 0.00006 0.00002 2.24134 A44 2.03724 -0.00000 0.00003 -0.00004 -0.00001 2.03723 A45 2.00461 0.00000 0.00001 -0.00002 -0.00001 2.00460 A46 1.95864 -0.00000 0.00002 -0.00002 0.00000 1.95864 A47 2.19590 0.00001 -0.00003 0.00005 0.00003 2.19593 A48 2.12765 -0.00001 0.00000 -0.00004 -0.00003 2.12762 A49 1.95452 -0.00000 -0.00004 -0.00000 -0.00004 1.95448 A50 2.09712 0.00000 0.00001 0.00001 0.00002 2.09714 A51 2.23151 -0.00000 0.00003 -0.00001 0.00002 2.23153 A52 1.99248 0.00001 0.00002 0.00001 0.00003 1.99251 A53 2.10593 0.00000 -0.00002 0.00001 -0.00001 2.10592 A54 2.18471 -0.00001 0.00000 -0.00002 -0.00002 2.18469 A55 2.11959 0.00000 0.00001 0.00001 0.00002 2.11961 A56 2.08667 0.00000 0.00001 -0.00001 0.00000 2.08668 A57 2.07693 -0.00000 -0.00002 -0.00000 -0.00002 2.07690 A58 2.10715 0.00000 0.00001 0.00000 0.00002 2.10717 A59 2.10868 0.00000 -0.00001 0.00001 -0.00000 2.10867 A60 2.06733 -0.00000 -0.00000 -0.00001 -0.00001 2.06732 A61 2.09080 0.00000 0.00001 -0.00000 0.00001 2.09081 A62 2.09816 -0.00000 0.00001 -0.00000 0.00000 2.09816 A63 2.09423 0.00000 -0.00002 0.00001 -0.00001 2.09422 A64 2.09342 -0.00000 -0.00002 0.00000 -0.00002 2.09340 A65 2.09399 -0.00000 0.00001 -0.00000 0.00001 2.09400 A66 2.09577 0.00000 0.00001 0.00000 0.00001 2.09578 A67 2.09142 0.00000 0.00002 -0.00000 0.00002 2.09143 A68 2.09335 0.00000 -0.00002 0.00001 -0.00001 2.09334 A69 2.09842 -0.00000 -0.00000 -0.00001 -0.00001 2.09841 A70 2.10665 0.00000 -0.00000 0.00001 0.00001 2.10665 A71 2.08298 -0.00000 -0.00001 -0.00000 -0.00001 2.08296 A72 2.09356 0.00000 0.00001 -0.00000 0.00001 2.09356 A73 3.14120 -0.00000 -0.00003 0.00001 -0.00002 3.14118 A74 3.14150 0.00000 -0.00007 0.00011 0.00003 3.14154 D1 -0.00679 -0.00000 0.00001 -0.00009 -0.00007 -0.00687 D2 3.08747 -0.00000 -0.00002 -0.00016 -0.00019 3.08728 D3 0.00031 0.00000 -0.00001 0.00013 0.00012 0.00043 D4 3.13340 0.00000 0.00004 0.00006 0.00009 3.13350 D5 -2.80323 -0.00000 -0.00036 0.00002 -0.00033 -2.80356 D6 -0.68588 0.00000 -0.00039 -0.00001 -0.00040 -0.68628 D7 1.39482 -0.00001 -0.00053 -0.00005 -0.00058 1.39424 D8 0.00271 -0.00000 0.00003 -0.00014 -0.00012 0.00260 D9 3.13710 -0.00000 0.00001 -0.00005 -0.00004 3.13707 D10 -0.00291 0.00000 -0.00005 0.00020 0.00015 -0.00276 D11 3.14055 0.00000 -0.00004 0.00003 -0.00001 3.14054 D12 -0.00055 0.00000 -0.00004 0.00010 0.00006 -0.00049 D13 -3.13133 -0.00000 -0.00004 0.00001 -0.00003 -3.13136 D14 -0.00136 0.00000 0.00001 0.00003 0.00004 -0.00133 D15 -3.13589 -0.00000 0.00002 -0.00006 -0.00004 -3.13593 D16 0.00231 -0.00000 0.00006 -0.00020 -0.00014 0.00217 D17 -3.14107 0.00000 0.00005 -0.00003 0.00001 -3.14105 D18 3.13193 -0.00000 0.00006 -0.00010 -0.00004 3.13189 D19 -0.01144 0.00000 0.00004 0.00006 0.00011 -0.01134 D20 1.76163 0.00000 -0.00001 0.00011 0.00010 1.76173 D21 -0.36856 0.00000 -0.00001 0.00011 0.00010 -0.36846 D22 -2.43635 0.00000 -0.00003 0.00010 0.00007 -2.43628 D23 -1.36676 0.00000 -0.00000 0.00000 -0.00000 -1.36676 D24 2.78624 0.00000 -0.00000 -0.00000 -0.00001 2.78624 D25 0.71845 -0.00000 -0.00003 -0.00001 -0.00004 0.71842 D26 0.01174 0.00000 -0.00001 0.00001 0.00000 0.01174 D27 -3.08465 0.00000 0.00002 0.00009 0.00011 -3.08454 D28 -0.01173 0.00000 0.00000 0.00009 0.00009 -0.01164 D29 3.14131 0.00000 -0.00002 0.00004 0.00002 3.14133 D30 1.13786 -0.00001 -0.00026 -0.00003 -0.00029 1.13758 D31 -0.98392 -0.00000 -0.00024 0.00008 -0.00016 -0.98408 D32 -3.04563 0.00000 -0.00012 0.00009 -0.00003 -3.04566 D33 -3.04259 -0.00000 -0.00024 -0.00002 -0.00026 -3.04285 D34 1.11880 0.00000 -0.00022 0.00010 -0.00013 1.11868 D35 -0.94290 0.00000 -0.00010 0.00010 -0.00000 -0.94290 D36 -0.95934 -0.00000 -0.00022 -0.00004 -0.00026 -0.95960 D37 -3.08113 0.00000 -0.00021 0.00007 -0.00013 -3.08126 D38 1.14035 0.00000 -0.00008 0.00008 -0.00000 1.14035 D39 -0.02965 0.00000 0.00009 0.00016 0.00025 -0.02940 D40 -3.13108 0.00000 0.00007 0.00012 0.00019 -3.13089 D41 2.01689 -0.00000 0.00012 0.00005 0.00017 2.01705 D42 -1.08454 -0.00001 0.00010 0.00000 0.00011 -1.08444 D43 -2.16335 0.00000 0.00012 0.00010 0.00022 -2.16313 D44 1.01840 0.00000 0.00011 0.00005 0.00016 1.01857 D45 0.08858 0.00000 -0.00038 0.00024 -0.00013 0.08845 D46 -3.04694 0.00000 -0.00021 0.00020 -0.00000 -3.04695 D47 -1.93803 0.00000 -0.00054 0.00024 -0.00030 -1.93834 D48 1.20963 0.00001 -0.00037 0.00020 -0.00017 1.20945 D49 2.22737 -0.00001 -0.00046 0.00018 -0.00027 2.22710 D50 -0.90816 -0.00000 -0.00029 0.00014 -0.00014 -0.90830 D51 -3.12023 0.00000 0.00002 0.00004 0.00006 -3.12018 D52 -0.03375 -0.00000 -0.00017 0.00002 -0.00015 -0.03390 D53 -0.01682 0.00000 0.00003 0.00008 0.00011 -0.01671 D54 3.06966 -0.00000 -0.00016 0.00007 -0.00009 3.06957 D55 0.06329 -0.00000 -0.00008 0.00000 -0.00007 0.06321 D56 -3.12269 -0.00000 0.00002 -0.00015 -0.00013 -3.12282 D57 -3.03921 -0.00000 -0.00009 -0.00004 -0.00013 -3.03933 D58 0.05800 -0.00000 0.00000 -0.00019 -0.00018 0.05782 D59 3.13984 0.00000 0.00004 -0.00004 -0.00000 3.13984 D60 -0.04889 0.00000 -0.00003 0.00006 0.00002 -0.04887 D61 0.05080 0.00000 0.00022 -0.00003 0.00019 0.05100 D62 -3.13793 0.00000 0.00014 0.00007 0.00022 -3.13772 D63 -3.11435 -0.00000 -0.00008 0.00000 -0.00007 -3.11442 D64 0.07874 -0.00000 -0.00001 0.00002 0.00001 0.07875 D65 0.07511 -0.00000 -0.00000 -0.00009 -0.00010 0.07502 D66 -3.01498 -0.00000 0.00006 -0.00008 -0.00002 -3.01499 D67 -0.03395 -0.00000 0.00004 -0.00001 0.00003 -0.03392 D68 3.05395 -0.00000 -0.00002 -0.00002 -0.00005 3.05391 D69 3.06414 0.00000 0.00005 0.00000 0.00006 3.06420 D70 -0.03225 0.00000 -0.00004 0.00015 0.00011 -0.03213 D71 0.06295 0.00000 0.00032 0.00015 0.00046 0.06342 D72 -3.13026 0.00000 0.00028 0.00006 0.00034 -3.12991 D73 -3.08461 0.00000 0.00015 0.00019 0.00034 -3.08427 D74 0.00537 0.00000 0.00011 0.00010 0.00021 0.00558 D75 0.00635 -0.00000 0.00001 -0.00016 -0.00015 0.00620 D76 3.13590 -0.00000 0.00003 -0.00011 -0.00008 3.13583 D77 -3.12593 -0.00000 -0.00005 -0.00007 -0.00012 -3.12605 D78 0.00362 -0.00000 -0.00002 -0.00002 -0.00005 0.00358 D79 -3.02995 -0.00000 -0.00053 -0.00024 -0.00077 -3.03072 D80 0.11039 -0.00000 -0.00052 -0.00022 -0.00074 0.10965 D81 0.12441 -0.00000 -0.00056 -0.00030 -0.00085 0.12356 D82 -3.01843 -0.00000 -0.00054 -0.00028 -0.00082 -3.01925 D83 -3.14061 0.00000 0.00002 0.00003 0.00005 -3.14057 D84 0.00916 0.00000 0.00000 0.00000 0.00000 0.00917 D85 0.00223 0.00000 0.00000 0.00001 0.00001 0.00224 D86 -3.13118 -0.00000 -0.00001 -0.00001 -0.00003 -3.13121 D87 3.13962 -0.00000 -0.00002 -0.00002 -0.00004 3.13958 D88 0.00045 -0.00000 -0.00003 -0.00002 -0.00004 0.00041 D89 -0.00320 -0.00000 -0.00000 -0.00000 -0.00001 -0.00321 D90 3.14082 -0.00000 -0.00001 -0.00000 -0.00001 3.14081 D91 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D92 -3.13925 -0.00000 -0.00000 -0.00002 -0.00003 -3.13928 D93 3.13360 0.00000 0.00002 0.00002 0.00003 3.13363 D94 -0.00565 -0.00000 0.00001 0.00001 0.00002 -0.00563 D95 -0.00130 -0.00000 -0.00001 0.00000 -0.00001 -0.00131 D96 3.14086 -0.00000 -0.00001 -0.00002 -0.00002 3.14084 D97 3.13795 0.00000 -0.00000 0.00001 0.00001 3.13796 D98 -0.00307 -0.00000 0.00000 -0.00001 -0.00000 -0.00308 D99 0.00034 0.00000 0.00001 0.00001 0.00002 0.00036 D100 -3.14154 0.00000 0.00001 0.00001 0.00001 -3.14153 D101 3.14137 0.00000 0.00001 0.00002 0.00003 3.14140 D102 -0.00052 0.00000 0.00001 0.00002 0.00003 -0.00049 D103 0.00193 -0.00000 -0.00000 -0.00001 -0.00001 0.00192 D104 3.14108 -0.00000 0.00001 -0.00001 -0.00000 3.14108 D105 -3.13937 -0.00000 -0.00000 -0.00000 -0.00001 -3.13938 D106 -0.00022 0.00000 0.00001 -0.00001 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003317 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-2.873815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.103811 5.337272 7.710681 2 9 0 -0.417096 7.451293 1.454270 3 9 0 2.942506 10.180022 4.786931 4 8 0 2.692579 5.918888 5.020625 5 1 0 1.757574 5.722508 4.883219 6 7 0 5.304866 6.045594 1.663302 7 7 0 4.958288 8.113381 2.510355 8 7 0 4.780647 7.167017 3.473948 9 7 0 1.871739 7.723084 8.747144 10 7 0 -0.034079 9.146472 15.984651 11 6 0 5.268754 7.391940 1.448976 12 6 0 4.991478 5.942769 2.943077 13 6 0 4.407939 7.532285 4.826639 14 6 0 2.888633 7.322147 5.114107 15 6 0 1.989997 8.113124 4.096145 16 6 0 1.152209 7.421624 3.211737 17 6 0 0.390777 8.145250 2.308266 18 6 0 0.381547 9.538287 2.281350 19 6 0 1.235194 10.217686 3.135904 20 6 0 2.020201 9.505922 3.996099 21 6 0 2.542206 7.834343 6.463729 22 6 0 2.172472 7.118205 7.583823 23 6 0 1.681769 5.502795 9.338594 24 6 0 1.606159 6.853780 9.728854 25 6 0 1.255229 7.329465 11.080196 26 6 0 1.102426 6.438284 12.153176 27 6 0 0.770933 6.901724 13.417839 28 6 0 0.585707 8.275393 13.630128 29 6 0 0.737618 9.175550 12.564453 30 6 0 1.070147 8.702737 11.304541 31 6 0 0.243006 8.757325 14.932034 32 1 0 5.481524 7.847897 0.494063 33 1 0 4.907768 5.033435 3.516080 34 1 0 1.109116 6.341994 3.167827 35 1 0 -0.325583 10.045122 1.629793 36 1 0 2.574579 8.908538 6.600243 37 1 0 1.498604 4.627555 9.942925 38 1 0 1.247641 5.374539 12.015512 39 1 0 0.657252 6.207048 14.240050 40 1 0 0.594670 10.236016 12.728414 41 1 0 1.187272 9.394815 10.481559 42 1 0 4.680379 8.573177 4.973090 43 1 0 4.966540 6.909698 5.526651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068715 0.000000 3 F 5.718736 5.462556 0.000000 4 O 2.814485 4.973654 4.274849 0.000000 5 H 2.874514 4.413114 4.613325 0.965236 0.000000 6 N 6.878900 5.895806 5.694849 4.255787 4.801618 7 N 6.549673 5.518009 3.676572 4.031215 4.646647 8 N 5.335103 5.583587 3.765752 2.882719 3.634780 9 N 2.611553 7.648442 4.781880 4.220882 4.352615 10 N 9.356236 14.633944 11.632593 11.749971 11.754801 11 C 7.310777 5.686162 4.932218 4.643623 5.187428 12 C 5.606719 5.809033 5.054937 3.098663 3.777671 13 C 4.294739 5.887308 3.026480 2.362867 3.209817 14 C 3.361231 4.933450 2.877046 1.419969 1.972676 15 C 4.558857 3.634779 2.378345 2.482531 2.527558 16 C 5.048818 2.356330 3.646253 2.811233 2.459128 17 C 6.324976 1.365116 4.098219 4.196651 3.790540 18 C 7.077595 2.382737 3.639818 5.093579 4.819060 19 C 6.745481 3.634678 2.375337 4.914856 4.851042 20 C 5.584152 4.077108 1.389415 3.790588 3.894890 21 C 2.825321 5.830856 2.911031 2.402942 2.752001 22 C 1.786764 6.662449 4.217853 2.877300 3.068122 23 C 1.689857 8.388352 6.647071 4.454181 4.461434 24 C 2.573028 8.539281 6.105105 4.921560 4.978241 25 C 4.005316 9.770874 7.111805 6.385460 6.421619 26 C 4.685164 10.853651 8.464518 7.326093 7.334428 27 C 6.065948 12.034967 9.484489 8.670173 8.672010 28 C 6.780638 12.244847 9.347954 9.171454 9.186888 29 C 6.337031 11.302328 8.146186 8.446127 8.483229 30 C 5.030969 10.040212 6.940270 7.061849 7.112503 31 C 8.204103 13.556976 10.594078 10.596847 10.605787 32 H 8.354146 5.989407 5.505827 5.655887 6.135941 33 H 5.054619 6.200910 5.653732 2.820416 3.502516 34 H 4.757773 2.548753 4.551184 2.473709 1.935673 35 H 8.064924 2.601371 4.546001 6.134562 5.797354 36 H 3.769434 6.128191 2.245026 3.383360 3.710317 37 H 2.419274 9.148807 7.713560 5.227060 5.183302 38 H 4.389304 10.891469 8.844072 7.163282 7.158961 39 H 6.744013 12.891026 10.505635 9.445814 9.433758 40 H 7.173063 11.656959 8.281462 9.080134 9.125305 41 H 4.998146 9.372472 6.010506 6.646038 6.719561 42 H 4.960261 6.294837 2.374197 3.316452 4.083770 43 H 3.929087 6.772086 3.916492 2.531534 3.481507 6 7 8 9 10 6 N 0.000000 7 N 2.261274 0.000000 8 N 2.193362 1.362231 0.000000 9 N 8.048674 6.969696 6.047938 0.000000 10 N 15.595539 14.406515 13.550554 7.618378 0.000000 11 C 1.363777 1.320375 2.095077 8.056837 15.571906 12 C 1.321594 2.213573 1.350946 6.825649 14.338849 13 C 3.608522 2.450659 1.449864 4.673229 12.117687 14 C 4.401798 3.418925 2.508765 3.793914 11.403470 15 C 4.602365 3.365336 3.011641 4.668824 12.103771 16 C 4.640654 3.931501 3.646799 5.590111 12.943327 17 C 5.382640 4.572091 4.646151 6.620471 13.719565 18 C 6.067945 4.798891 5.137830 6.879109 13.715200 19 C 6.011418 4.322134 4.689466 6.173673 12.955649 20 C 5.310822 3.574767 3.655568 5.076710 12.168593 21 C 5.820311 4.641604 3.794039 2.382413 9.950220 22 C 6.783433 5.872924 4.867858 1.345227 8.919453 23 C 8.504797 8.010967 6.838623 2.305555 7.771138 24 C 8.909923 8.057921 7.021349 1.337900 6.861619 25 C 10.330818 9.368530 8.385105 2.445026 5.386790 26 C 11.307174 10.519393 9.454595 3.720700 4.827641 27 C 12.627694 11.746288 10.725165 4.868449 3.503635 28 C 13.055550 11.949689 11.044185 5.079611 2.585864 29 C 12.226671 10.955691 10.149758 4.238837 3.506296 30 C 10.860330 9.633416 8.800253 2.853515 4.829041 31 C 14.458049 13.302131 12.426062 6.478834 1.155947 32 H 2.155603 2.099926 3.136007 9.008855 16.494438 33 H 2.148241 3.240387 2.137781 6.619344 14.028692 34 H 4.467189 4.287915 3.775516 5.798084 13.169774 35 H 6.906468 5.694410 6.144752 7.802357 14.385913 36 H 6.326477 4.800159 4.203969 2.551170 9.743142 37 H 9.222290 8.908619 7.685593 3.339374 7.698842 38 H 11.139105 10.564950 9.415595 4.072762 5.623553 39 H 13.408989 12.637990 11.568617 5.826265 3.487375 40 H 12.735081 11.311741 10.610669 4.878139 3.490775 41 H 10.292401 8.910821 8.184256 2.504271 5.642463 42 H 4.211099 2.520657 2.057854 4.780649 11.992050 43 H 3.973236 3.247609 2.077103 4.539930 11.805893 11 12 13 14 15 11 C 0.000000 12 C 2.099837 0.000000 13 C 3.488453 2.532762 0.000000 14 C 4.370701 3.322350 1.560476 0.000000 15 C 4.275261 3.879291 2.591802 1.571445 0.000000 16 C 4.478185 4.123005 3.635922 2.577610 1.400799 17 C 5.010042 5.140074 4.780745 3.845716 2.398968 18 C 5.402262 5.883629 5.168595 4.384207 2.812771 19 C 5.205783 5.694011 4.487346 3.877021 2.433304 20 C 4.637871 4.757457 3.207231 2.602496 1.396713 21 C 5.725166 4.687427 2.500452 1.484532 2.447062 22 C 6.877371 5.555625 3.573631 2.579531 3.631399 23 C 8.870254 7.214596 5.648767 4.755298 5.864478 24 C 9.069762 7.637872 5.687007 4.812484 5.784522 25 C 10.434207 9.060640 7.006261 6.185652 7.066186 26 C 11.525955 10.009805 8.111806 7.315753 8.276994 27 C 12.795483 11.333721 9.350622 8.579824 9.478797 28 C 13.080209 11.792583 9.626166 8.873261 9.638215 29 C 12.135332 11.005320 8.720398 7.973057 8.626091 30 C 10.792528 9.638898 7.380652 6.598061 7.290730 31 C 14.453902 13.198667 10.998473 10.268923 10.994702 32 H 1.079364 3.141230 4.474753 5.323936 5.023554 33 H 3.156862 1.078068 2.865598 3.445113 4.281864 34 H 4.621626 3.909300 3.879521 2.813430 2.185092 35 H 6.194245 6.842890 6.240224 5.466829 3.895820 36 H 6.007844 5.292641 2.898439 2.196330 2.691640 37 H 9.695515 7.932706 6.563388 5.701797 6.824624 38 H 11.484378 9.830986 8.143908 7.356319 8.412331 39 H 13.648498 12.102767 10.219404 9.460727 10.407121 40 H 12.536409 11.554943 9.180916 8.469390 8.998315 41 H 10.112248 9.122352 6.769035 6.000011 6.562059 42 H 3.763094 3.337181 1.085876 2.189821 2.866852 43 H 4.117198 2.758700 1.090718 2.158241 3.514881 16 17 18 19 20 16 C 0.000000 17 C 1.385523 0.000000 18 C 2.437171 1.393327 0.000000 19 C 2.798321 2.386004 1.385842 0.000000 20 C 2.390174 2.712053 2.372045 1.364837 0.000000 21 C 3.560601 4.689690 5.006413 4.296862 3.025866 22 C 4.499793 5.662222 6.097576 5.501750 4.312325 23 C 6.442105 7.620679 8.232890 7.804037 6.684446 24 C 6.557540 7.629560 8.010716 7.410834 6.330069 25 C 7.869673 8.852093 9.113831 8.453047 7.450274 26 C 8.995486 10.017108 10.372205 9.778175 8.763026 27 C 10.226446 11.185415 11.450960 10.813386 9.854527 28 C 10.468654 11.324288 11.420654 10.692196 9.817662 29 C 9.524781 10.313642 10.295658 9.499009 8.670113 30 C 8.193990 9.039099 9.087920 8.309569 7.413571 31 C 11.831150 12.639462 12.675524 11.927522 11.104662 32 H 5.129369 5.412528 5.662294 5.534125 5.195580 33 H 4.460975 5.616532 6.504224 6.364652 5.345241 34 H 1.081381 2.122873 3.395804 3.877873 3.395077 35 H 3.401346 2.140796 1.086941 2.175816 3.375329 36 H 3.964344 4.875723 4.884548 3.938206 2.728694 37 H 7.296280 8.478767 9.168579 8.812178 7.709427 38 H 9.039144 10.131223 10.622656 10.114527 9.054069 39 H 11.106029 12.091118 12.417072 11.820376 10.847984 40 H 9.939758 10.629787 10.472507 9.613888 8.877979 41 H 7.532929 8.306536 8.240947 7.391756 6.539672 42 H 4.108092 5.068047 5.163028 4.236622 2.983466 43 H 4.491103 5.729066 6.201904 5.530045 4.214721 21 22 23 24 25 21 C 0.000000 22 C 1.379916 0.000000 23 C 3.800173 2.435069 0.000000 24 C 3.535354 2.234231 1.408255 0.000000 25 C 4.819023 3.620855 2.559656 1.474976 0.000000 26 C 6.032558 4.741970 3.022028 2.510722 1.403153 27 C 7.236493 6.003909 4.407592 3.782660 2.425300 28 C 7.441753 6.357257 5.225507 4.275774 2.800927 29 C 6.501862 5.576572 4.978626 3.766378 2.424659 30 C 5.133667 4.191612 3.805084 2.487719 1.403732 31 C 8.823288 7.772115 6.629373 5.705678 4.230844 32 H 6.654073 7.857924 9.907743 10.064198 11.410371 33 H 4.704212 5.326786 6.673008 7.267244 8.707965 34 H 3.891506 4.608063 6.253843 6.599701 7.975088 35 H 6.039760 7.089259 9.169941 8.916899 9.959111 36 H 1.083318 2.081925 4.460355 3.866274 4.929923 37 H 4.845348 3.496111 1.079263 2.239078 2.941586 38 H 6.208770 4.851345 2.714923 2.746906 2.167166 39 H 8.165312 6.887050 5.056667 4.655060 3.406182 40 H 6.986216 6.219085 5.922503 4.632493 3.406024 41 H 4.518172 3.814505 4.086406 2.683075 2.151431 42 H 2.709182 3.901599 6.121808 5.918146 7.111626 43 H 2.758709 3.475953 5.224941 5.380873 6.692675 26 27 28 29 30 26 C 0.000000 27 C 1.387097 0.000000 28 C 2.413163 1.402263 0.000000 29 C 2.791927 2.428922 1.403218 0.000000 30 C 2.418465 2.792706 2.413640 1.386184 0.000000 31 C 3.720028 2.452498 1.429917 2.454586 3.721001 32 H 12.533891 13.787998 14.025262 13.036933 11.707153 33 H 9.542204 10.892601 11.466668 10.789825 9.426094 34 H 8.985868 10.270853 10.652311 9.821590 8.472352 35 H 11.215618 12.249136 12.164310 11.020588 9.866652 36 H 6.253356 7.332125 7.333196 6.246401 4.943288 37 H 2.884598 4.216204 5.266457 5.304315 4.317949 38 H 1.082401 2.127455 3.385276 3.874163 3.407915 39 H 2.146321 1.082372 2.157586 3.409705 3.875069 40 H 3.874465 3.409380 2.158056 1.082546 2.145795 41 H 3.397437 3.874349 3.395360 2.142128 1.081660 42 H 8.301395 9.454698 9.581196 8.575373 7.289571 43 H 7.685340 8.937227 9.312527 8.517542 7.195894 31 32 33 34 35 31 C 0.000000 32 H 15.385842 0.000000 33 H 12.882212 4.169291 0.000000 34 H 12.040786 5.341789 4.032787 0.000000 35 H 13.376522 6.311906 7.487526 4.258763 0.000000 36 H 8.653199 6.845489 5.474693 4.529482 5.865845 37 H 6.597176 10.747802 7.286390 6.999497 10.088898 38 H 4.578060 12.521464 9.260304 8.901499 11.495762 39 H 2.674763 14.660087 11.595163 11.082261 13.217994 40 H 2.676964 13.388943 11.425269 10.335999 11.138344 41 H 4.593992 10.981058 9.021177 7.925686 9.003633 42 H 10.904347 4.607553 3.834626 4.581601 6.197089 43 H 10.685819 5.145130 2.750676 4.556979 7.281685 36 37 38 39 40 36 H 0.000000 37 H 5.536972 0.000000 38 H 6.601140 2.217337 0.000000 39 H 8.327115 4.654885 2.447489 0.000000 40 H 6.575463 6.326996 4.956668 4.303666 0.000000 41 H 4.150386 4.807683 4.303402 4.956716 2.471266 42 H 2.682254 7.098654 8.462310 10.375966 8.922058 43 H 3.296883 6.061207 7.634936 9.746128 9.057761 41 42 43 41 H 0.000000 42 H 6.574201 0.000000 43 H 6.708933 1.776366 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): 0.3066862 0.0580312 0.0548561 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 2788.3857629358 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.70D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.000713 -0.000344 0.000196 Rot= 1.000000 0.000005 -0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2851 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 902 536. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392736 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003495 -0.000011368 -0.000003144 2 9 0.000000409 0.000000715 0.000003827 3 9 0.000013131 0.000013416 0.000009584 4 8 0.000000011 -0.000014717 0.000004400 5 1 0.000002692 0.000001342 0.000009108 6 7 0.000011486 -0.000004065 0.000007288 7 7 -0.000001867 0.000008469 0.000000939 8 7 -0.000000110 0.000002365 0.000007756 9 7 -0.000001863 -0.000004792 -0.000006524 10 7 -0.000000988 0.000000521 0.000006585 11 6 -0.000008979 -0.000002295 0.000002031 12 6 -0.000010544 -0.000005159 -0.000020856 13 6 0.000000404 -0.000000112 -0.000002450 14 6 0.000011659 0.000000093 -0.000018212 15 6 -0.000002532 -0.000002294 0.000006947 16 6 -0.000003052 0.000007176 -0.000006117 17 6 -0.000002438 -0.000014601 -0.000004559 18 6 -0.000005174 0.000021010 0.000002763 19 6 0.000014769 -0.000010407 0.000009038 20 6 -0.000031981 0.000003877 -0.000023644 21 6 -0.000005620 0.000004903 0.000012337 22 6 -0.000002841 0.000012012 0.000000538 23 6 -0.000004340 0.000003294 0.000001622 24 6 0.000007279 -0.000002116 -0.000006525 25 6 0.000000389 -0.000005838 0.000004631 26 6 -0.000000362 -0.000005684 -0.000000702 27 6 0.000001268 -0.000007927 0.000004233 28 6 -0.000001289 0.000001918 0.000005421 29 6 0.000001060 0.000004487 -0.000003971 30 6 0.000001662 0.000006666 0.000004722 31 6 0.000007177 -0.000007432 -0.000011439 32 1 -0.000001976 0.000001101 0.000003271 33 1 -0.000000611 0.000005018 -0.000001306 34 1 0.000000139 0.000004824 0.000000481 35 1 0.000001606 -0.000002017 0.000002280 36 1 -0.000000508 -0.000002901 -0.000001426 37 1 0.000003246 0.000001710 -0.000001949 38 1 -0.000000684 0.000003024 0.000001930 39 1 0.000001904 -0.000000367 -0.000003593 40 1 0.000002246 -0.000003708 -0.000000853 41 1 0.000000198 -0.000001941 0.000003146 42 1 0.000002150 -0.000000822 0.000001745 43 1 -0.000000620 0.000002619 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031981 RMS 0.000007174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020519 RMS 0.000004291 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.48D-08 DEPred=-2.87D-08 R= 8.64D-01 Trust test= 8.64D-01 RLast= 2.25D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00454 0.00497 0.00835 0.01080 Eigenvalues --- 0.01128 0.01457 0.01516 0.01616 0.01747 Eigenvalues --- 0.01757 0.01778 0.01960 0.02041 0.02051 Eigenvalues --- 0.02076 0.02114 0.02114 0.02134 0.02155 Eigenvalues --- 0.02157 0.02168 0.02185 0.02187 0.02192 Eigenvalues --- 0.02210 0.02273 0.02303 0.02346 0.02446 Eigenvalues --- 0.02466 0.02492 0.02717 0.03486 0.04286 Eigenvalues --- 0.04599 0.04802 0.05467 0.06827 0.07810 Eigenvalues --- 0.07977 0.08583 0.09479 0.12507 0.13088 Eigenvalues --- 0.15756 0.15803 0.15960 0.15999 0.16000 Eigenvalues --- 0.16003 0.16010 0.16018 0.16089 0.16222 Eigenvalues --- 0.16274 0.17412 0.19974 0.21422 0.22049 Eigenvalues --- 0.22200 0.23016 0.23328 0.23610 0.23791 Eigenvalues --- 0.23910 0.23945 0.24491 0.24842 0.24941 Eigenvalues --- 0.25012 0.25131 0.25511 0.25781 0.26013 Eigenvalues --- 0.26998 0.27022 0.28886 0.31372 0.33589 Eigenvalues --- 0.33895 0.34619 0.35156 0.35197 0.35268 Eigenvalues --- 0.35488 0.35532 0.35545 0.35649 0.35704 Eigenvalues --- 0.35873 0.36047 0.36090 0.36456 0.37368 Eigenvalues --- 0.38678 0.40732 0.41382 0.41587 0.42140 Eigenvalues --- 0.42349 0.43499 0.44455 0.44753 0.45412 Eigenvalues --- 0.45634 0.46012 0.46426 0.47530 0.47925 Eigenvalues --- 0.48638 0.49060 0.50245 0.50992 0.52460 Eigenvalues --- 0.52742 0.53409 0.54222 0.54366 0.56469 Eigenvalues --- 0.59597 0.63668 1.31179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.18715562D-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: 1.38997 0.02296 -0.66973 0.25680 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033856 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37650 0.00001 -0.00003 0.00004 0.00001 3.37651 R2 3.19337 -0.00000 0.00006 -0.00003 0.00003 3.19340 R3 2.57970 -0.00000 0.00001 -0.00001 0.00000 2.57970 R4 2.62561 0.00002 -0.00005 0.00006 0.00001 2.62562 R5 1.82403 -0.00000 0.00001 -0.00001 -0.00000 1.82403 R6 2.68335 0.00001 -0.00008 0.00005 -0.00004 2.68332 R7 2.57717 0.00000 -0.00002 0.00001 -0.00001 2.57716 R8 2.49745 -0.00001 -0.00001 -0.00001 -0.00001 2.49744 R9 2.57424 -0.00000 -0.00001 0.00000 -0.00000 2.57424 R10 2.49515 0.00000 0.00001 -0.00001 0.00001 2.49515 R11 2.55292 0.00001 0.00001 0.00000 0.00001 2.55293 R12 2.73985 -0.00001 -0.00001 -0.00000 -0.00002 2.73983 R13 2.54211 -0.00001 0.00000 -0.00001 -0.00001 2.54210 R14 2.52826 -0.00000 0.00000 -0.00001 -0.00001 2.52826 R15 2.18442 0.00001 -0.00000 0.00001 0.00000 2.18442 R16 2.03970 -0.00000 -0.00000 -0.00000 -0.00000 2.03970 R17 2.03725 -0.00000 -0.00000 -0.00000 -0.00000 2.03725 R18 2.94887 -0.00000 -0.00001 -0.00003 -0.00003 2.94884 R19 2.05201 -0.00000 -0.00001 0.00001 -0.00000 2.05201 R20 2.06116 -0.00000 0.00000 -0.00000 0.00000 2.06116 R21 2.96960 0.00001 0.00013 -0.00003 0.00010 2.96970 R22 2.80536 0.00000 -0.00002 0.00002 0.00001 2.80537 R23 2.64713 0.00000 0.00001 -0.00000 0.00001 2.64714 R24 2.63940 0.00001 -0.00003 0.00002 -0.00002 2.63939 R25 2.61826 -0.00000 -0.00001 0.00000 -0.00001 2.61825 R26 2.04351 -0.00000 -0.00001 -0.00000 -0.00001 2.04350 R27 2.63301 0.00001 0.00001 0.00001 0.00002 2.63302 R28 2.61886 -0.00000 -0.00003 0.00001 -0.00002 2.61884 R29 2.05402 -0.00000 -0.00000 -0.00000 -0.00001 2.05401 R30 2.57917 -0.00002 0.00002 -0.00003 -0.00001 2.57916 R31 2.60766 -0.00001 0.00002 -0.00001 0.00001 2.60767 R32 2.04718 -0.00000 -0.00001 -0.00000 -0.00001 2.04717 R33 2.66122 -0.00000 -0.00002 0.00001 -0.00002 2.66120 R34 2.03951 -0.00000 -0.00001 -0.00000 -0.00001 2.03951 R35 2.78730 0.00001 0.00002 -0.00000 0.00001 2.78731 R36 2.65157 0.00000 0.00001 -0.00001 0.00000 2.65158 R37 2.65267 0.00001 0.00001 0.00000 0.00001 2.65268 R38 2.62123 -0.00000 -0.00002 0.00001 -0.00001 2.62122 R39 2.04544 -0.00000 0.00000 -0.00001 -0.00000 2.04544 R40 2.64989 0.00000 0.00001 0.00000 0.00001 2.64990 R41 2.04539 -0.00000 0.00000 -0.00001 -0.00000 2.04539 R42 2.65170 0.00000 -0.00000 0.00001 0.00000 2.65170 R43 2.70215 -0.00001 -0.00000 -0.00001 -0.00001 2.70214 R44 2.61951 -0.00001 -0.00001 -0.00000 -0.00001 2.61950 R45 2.04572 -0.00000 0.00001 -0.00001 -0.00000 2.04571 R46 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A1 1.55116 -0.00000 0.00000 -0.00002 -0.00001 1.55115 A2 1.92216 -0.00000 0.00003 -0.00003 -0.00000 1.92216 A3 1.79539 -0.00000 0.00000 -0.00001 -0.00000 1.79539 A4 1.79229 -0.00001 -0.00000 -0.00001 -0.00001 1.79228 A5 1.90842 0.00000 -0.00000 0.00001 0.00001 1.90842 A6 2.11584 -0.00001 -0.00001 -0.00002 -0.00003 2.11582 A7 2.25887 0.00001 0.00001 0.00001 0.00002 2.25889 A8 1.96792 -0.00000 -0.00000 -0.00000 -0.00001 1.96791 A9 2.00348 0.00001 0.00000 0.00001 0.00001 2.00349 A10 2.15418 -0.00000 0.00001 -0.00000 0.00001 2.15419 A11 2.12551 -0.00000 -0.00001 -0.00001 -0.00002 2.12549 A12 1.92520 0.00000 -0.00000 -0.00000 -0.00000 1.92519 A13 2.21271 0.00000 -0.00003 0.00003 -0.00001 2.21270 A14 2.14528 -0.00000 0.00003 -0.00003 0.00001 2.14529 A15 1.96950 -0.00000 0.00001 -0.00001 -0.00001 1.96950 A16 1.87846 0.00000 0.00000 0.00001 0.00001 1.87847 A17 1.90003 0.00000 0.00001 0.00001 0.00001 1.90004 A18 1.92678 0.00000 -0.00001 0.00001 0.00000 1.92678 A19 1.87920 -0.00000 -0.00001 0.00000 -0.00001 1.87918 A20 1.90933 -0.00000 0.00001 -0.00001 -0.00001 1.90933 A21 1.82903 -0.00000 0.00002 -0.00004 -0.00002 1.82902 A22 1.95608 0.00001 -0.00006 0.00010 0.00004 1.95611 A23 1.94829 -0.00001 0.00005 -0.00005 0.00000 1.94829 A24 1.94943 -0.00000 0.00000 0.00001 0.00001 1.94944 A25 1.92646 0.00001 0.00009 -0.00003 0.00006 1.92652 A26 1.85647 -0.00000 -0.00009 0.00001 -0.00008 1.85639 A27 2.09731 0.00000 -0.00010 0.00008 -0.00002 2.09729 A28 2.13645 0.00000 0.00003 -0.00003 0.00000 2.13645 A29 2.04876 -0.00001 0.00007 -0.00005 0.00001 2.04877 A30 2.07437 0.00001 -0.00004 0.00003 -0.00001 2.07436 A31 2.14399 -0.00000 -0.00002 -0.00000 -0.00002 2.14397 A32 2.06355 -0.00000 0.00005 -0.00003 0.00002 2.06357 A33 2.05744 -0.00000 0.00001 -0.00001 0.00001 2.05745 A34 2.08546 0.00000 -0.00003 0.00002 -0.00001 2.08545 A35 2.13934 -0.00000 0.00002 -0.00001 0.00000 2.13934 A36 2.06479 -0.00000 -0.00002 0.00000 -0.00002 2.06478 A37 2.07383 0.00000 0.00004 -0.00002 0.00002 2.07385 A38 2.14334 0.00000 -0.00002 0.00002 0.00000 2.14334 A39 2.07975 0.00000 0.00005 -0.00002 0.00003 2.07978 A40 2.04586 0.00000 0.00007 -0.00005 0.00002 2.04588 A41 2.08004 -0.00001 0.00000 -0.00001 -0.00001 2.08003 A42 2.15645 0.00001 -0.00007 0.00005 -0.00002 2.15643 A43 2.24134 -0.00002 -0.00003 -0.00001 -0.00004 2.24130 A44 2.03723 0.00001 0.00002 -0.00000 0.00001 2.03725 A45 2.00460 0.00001 0.00001 0.00002 0.00003 2.00462 A46 1.95864 0.00000 0.00001 0.00000 0.00001 1.95865 A47 2.19593 -0.00001 -0.00000 -0.00001 -0.00002 2.19591 A48 2.12762 0.00001 -0.00000 0.00001 0.00000 2.12762 A49 1.95448 0.00000 -0.00003 0.00002 -0.00000 1.95448 A50 2.09714 -0.00000 0.00001 -0.00001 -0.00000 2.09714 A51 2.23153 -0.00000 0.00001 -0.00001 0.00001 2.23153 A52 1.99251 0.00000 0.00002 -0.00001 0.00002 1.99253 A53 2.10592 0.00000 -0.00001 0.00001 0.00000 2.10592 A54 2.18469 -0.00000 -0.00001 -0.00000 -0.00002 2.18468 A55 2.11961 0.00000 0.00002 -0.00001 0.00001 2.11962 A56 2.08668 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A57 2.07690 0.00000 -0.00002 0.00001 -0.00001 2.07689 A58 2.10717 -0.00000 0.00001 -0.00001 0.00000 2.10717 A59 2.10867 0.00000 -0.00000 0.00001 0.00001 2.10868 A60 2.06732 -0.00000 -0.00001 -0.00000 -0.00001 2.06731 A61 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A62 2.09816 -0.00000 0.00000 -0.00001 -0.00000 2.09815 A63 2.09422 0.00000 -0.00001 0.00001 0.00000 2.09422 A64 2.09340 0.00000 -0.00001 0.00001 -0.00001 2.09340 A65 2.09400 -0.00000 0.00001 -0.00001 0.00000 2.09400 A66 2.09578 -0.00000 0.00001 -0.00000 0.00001 2.09579 A67 2.09143 -0.00000 0.00001 -0.00001 0.00000 2.09144 A68 2.09334 0.00000 -0.00000 0.00001 0.00000 2.09335 A69 2.09841 -0.00000 -0.00001 0.00000 -0.00001 2.09840 A70 2.10665 0.00000 0.00000 0.00000 0.00000 2.10666 A71 2.08296 0.00000 -0.00001 0.00000 -0.00000 2.08296 A72 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A73 3.14118 0.00000 -0.00002 0.00001 -0.00000 3.14118 A74 3.14154 -0.00000 0.00008 -0.00015 -0.00007 3.14147 D1 -0.00687 0.00000 0.00001 0.00003 0.00004 -0.00683 D2 3.08728 0.00000 -0.00006 0.00001 -0.00005 3.08723 D3 0.00043 -0.00000 0.00000 -0.00004 -0.00003 0.00040 D4 3.13350 0.00000 0.00003 0.00003 0.00006 3.13356 D5 -2.80356 -0.00001 -0.00039 -0.00015 -0.00054 -2.80411 D6 -0.68628 -0.00000 -0.00041 -0.00011 -0.00052 -0.68680 D7 1.39424 -0.00001 -0.00053 -0.00007 -0.00060 1.39364 D8 0.00260 0.00001 -0.00002 0.00014 0.00012 0.00272 D9 3.13707 0.00000 -0.00000 0.00003 0.00003 3.13710 D10 -0.00276 -0.00001 0.00002 -0.00016 -0.00014 -0.00291 D11 3.14054 -0.00000 -0.00001 -0.00001 -0.00002 3.14052 D12 -0.00049 -0.00000 0.00001 -0.00005 -0.00004 -0.00054 D13 -3.13136 -0.00000 -0.00004 -0.00002 -0.00006 -3.13142 D14 -0.00133 -0.00000 0.00000 -0.00005 -0.00005 -0.00138 D15 -3.13593 0.00000 -0.00001 0.00005 0.00004 -3.13589 D16 0.00217 0.00001 -0.00002 0.00014 0.00012 0.00229 D17 -3.14105 -0.00000 0.00001 -0.00000 0.00001 -3.14105 D18 3.13189 0.00001 0.00003 0.00011 0.00014 3.13203 D19 -0.01134 -0.00000 0.00006 -0.00003 0.00003 -0.01131 D20 1.76173 0.00000 0.00008 0.00001 0.00009 1.76182 D21 -0.36846 -0.00000 0.00008 0.00000 0.00008 -0.36837 D22 -2.43628 0.00000 0.00007 0.00001 0.00008 -2.43620 D23 -1.36676 0.00000 0.00002 0.00005 0.00007 -1.36669 D24 2.78624 0.00000 0.00003 0.00004 0.00006 2.78630 D25 0.71842 0.00000 0.00001 0.00004 0.00006 0.71847 D26 0.01174 -0.00000 -0.00002 -0.00001 -0.00003 0.01171 D27 -3.08454 0.00000 0.00004 0.00001 0.00005 -3.08449 D28 -0.01164 -0.00000 0.00002 -0.00002 0.00001 -0.01163 D29 3.14133 -0.00000 0.00002 -0.00001 0.00001 3.14134 D30 1.13758 0.00001 0.00002 0.00006 0.00008 1.13765 D31 -0.98408 -0.00000 0.00008 -0.00004 0.00004 -0.98404 D32 -3.04566 -0.00000 0.00014 -0.00004 0.00010 -3.04556 D33 -3.04285 0.00001 0.00002 0.00007 0.00009 -3.04277 D34 1.11868 -0.00000 0.00008 -0.00004 0.00005 1.11873 D35 -0.94290 -0.00000 0.00014 -0.00003 0.00011 -0.94279 D36 -0.95960 0.00001 0.00001 0.00006 0.00007 -0.95953 D37 -3.08126 -0.00000 0.00008 -0.00004 0.00003 -3.08123 D38 1.14035 -0.00000 0.00014 -0.00004 0.00009 1.14044 D39 -0.02940 -0.00000 0.00013 -0.00010 0.00002 -0.02938 D40 -3.13089 -0.00000 0.00006 0.00004 0.00010 -3.13079 D41 2.01705 -0.00000 0.00011 -0.00008 0.00003 2.01708 D42 -1.08444 0.00000 0.00005 0.00006 0.00011 -1.08433 D43 -2.16313 0.00000 0.00016 -0.00011 0.00005 -2.16308 D44 1.01857 0.00000 0.00009 0.00004 0.00013 1.01870 D45 0.08845 -0.00000 -0.00007 0.00003 -0.00005 0.08840 D46 -3.04695 -0.00000 0.00004 -0.00003 0.00001 -3.04694 D47 -1.93834 0.00000 -0.00019 0.00012 -0.00006 -1.93840 D48 1.20945 0.00000 -0.00007 0.00006 -0.00001 1.20944 D49 2.22710 0.00000 -0.00018 0.00013 -0.00005 2.22704 D50 -0.90830 0.00000 -0.00006 0.00007 0.00000 -0.90830 D51 -3.12018 0.00000 0.00002 0.00006 0.00007 -3.12010 D52 -0.03390 0.00000 -0.00011 0.00011 0.00000 -0.03390 D53 -0.01671 -0.00000 0.00008 -0.00008 -0.00000 -0.01671 D54 3.06957 -0.00000 -0.00005 -0.00002 -0.00007 3.06949 D55 0.06321 0.00000 -0.00009 0.00005 -0.00004 0.06317 D56 -3.12282 -0.00000 -0.00004 -0.00012 -0.00016 -3.12297 D57 -3.03933 0.00000 -0.00015 0.00019 0.00004 -3.03930 D58 0.05782 -0.00000 -0.00010 0.00002 -0.00008 0.05774 D59 3.13984 0.00000 0.00004 -0.00002 0.00002 3.13986 D60 -0.04887 0.00000 -0.00001 0.00006 0.00005 -0.04882 D61 0.05100 0.00000 0.00017 -0.00008 0.00009 0.05109 D62 -3.13772 0.00000 0.00011 0.00000 0.00012 -3.13760 D63 -3.11442 0.00000 -0.00010 0.00011 0.00001 -3.11441 D64 0.07875 -0.00000 -0.00004 0.00002 -0.00002 0.07873 D65 0.07502 0.00000 -0.00005 0.00003 -0.00002 0.07500 D66 -3.01499 -0.00000 0.00001 -0.00006 -0.00005 -3.01504 D67 -0.03392 -0.00000 0.00003 -0.00009 -0.00006 -0.03398 D68 3.05391 -0.00000 -0.00003 0.00000 -0.00003 3.05388 D69 3.06420 -0.00000 0.00010 -0.00011 -0.00001 3.06419 D70 -0.03213 0.00000 0.00004 0.00007 0.00011 -0.03202 D71 0.06342 0.00000 0.00029 -0.00008 0.00020 0.06362 D72 -3.12991 -0.00000 0.00021 -0.00011 0.00011 -3.12981 D73 -3.08427 -0.00000 0.00017 -0.00003 0.00015 -3.08413 D74 0.00558 -0.00000 0.00010 -0.00005 0.00005 0.00563 D75 0.00620 0.00000 -0.00002 0.00004 0.00002 0.00622 D76 3.13583 0.00000 -0.00002 0.00003 0.00002 3.13584 D77 -3.12605 -0.00000 -0.00005 -0.00003 -0.00008 -3.12613 D78 0.00358 -0.00000 -0.00005 -0.00004 -0.00009 0.00349 D79 -3.03072 -0.00000 -0.00043 -0.00012 -0.00055 -3.03128 D80 0.10965 -0.00000 -0.00042 -0.00011 -0.00053 0.10912 D81 0.12356 -0.00000 -0.00043 -0.00012 -0.00055 0.12302 D82 -3.01925 -0.00000 -0.00042 -0.00010 -0.00052 -3.01977 D83 -3.14057 0.00000 0.00002 0.00001 0.00003 -3.14054 D84 0.00917 -0.00000 0.00001 -0.00001 -0.00000 0.00916 D85 0.00224 -0.00000 0.00001 -0.00001 0.00000 0.00225 D86 -3.13121 -0.00000 -0.00001 -0.00002 -0.00003 -3.13124 D87 3.13958 -0.00000 -0.00002 -0.00000 -0.00002 3.13956 D88 0.00041 -0.00000 -0.00002 -0.00000 -0.00003 0.00038 D89 -0.00321 0.00000 -0.00001 0.00001 0.00001 -0.00320 D90 3.14081 0.00000 -0.00001 0.00001 -0.00000 3.14080 D91 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 D92 -3.13928 -0.00000 -0.00001 -0.00000 -0.00002 -3.13929 D93 3.13363 0.00000 0.00002 0.00001 0.00002 3.13365 D94 -0.00563 0.00000 0.00000 0.00001 0.00001 -0.00562 D95 -0.00131 0.00000 -0.00001 0.00001 0.00000 -0.00131 D96 3.14084 0.00000 -0.00002 0.00001 -0.00001 3.14083 D97 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D98 -0.00308 0.00000 -0.00000 0.00001 0.00000 -0.00307 D99 0.00036 0.00000 0.00001 -0.00001 0.00001 0.00036 D100 -3.14153 0.00000 0.00001 -0.00000 0.00001 -3.14152 D101 3.14140 0.00000 0.00002 -0.00000 0.00001 3.14141 D102 -0.00049 0.00000 0.00001 0.00000 0.00002 -0.00047 D103 0.00192 -0.00000 -0.00000 -0.00001 -0.00001 0.00191 D104 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D105 -3.13938 -0.00000 -0.00000 -0.00001 -0.00001 -3.13939 D106 -0.00022 -0.00000 0.00000 -0.00001 -0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.517544D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104296 5.337284 7.710778 2 9 0 -0.417366 7.451124 1.454616 3 9 0 2.942640 10.180029 4.786745 4 8 0 2.692780 5.918868 5.020736 5 1 0 1.757706 5.722416 4.883906 6 7 0 5.304774 6.045755 1.663081 7 7 0 4.958214 8.113498 2.510267 8 7 0 4.780596 7.167072 3.473800 9 7 0 1.871808 7.723110 8.747143 10 7 0 -0.034584 9.146451 15.984513 11 6 0 5.268620 7.392108 1.448833 12 6 0 4.991327 5.942844 2.942826 13 6 0 4.408027 7.532292 4.826533 14 6 0 2.888772 7.322121 5.114142 15 6 0 1.989980 8.113093 4.096231 16 6 0 1.152099 7.421537 3.211943 17 6 0 0.390618 8.145114 2.308482 18 6 0 0.381466 9.538158 2.281419 19 6 0 1.235229 10.217572 3.135828 20 6 0 2.020224 9.505874 3.996080 21 6 0 2.542364 7.834372 6.463753 22 6 0 2.172650 7.118229 7.583854 23 6 0 1.682153 5.502815 9.338680 24 6 0 1.606336 6.853799 9.728871 25 6 0 1.255291 7.329474 11.080195 26 6 0 1.101949 6.438250 12.153063 27 6 0 0.770325 6.901683 13.417689 28 6 0 0.585514 8.275399 13.630068 29 6 0 0.737971 9.175600 12.564509 30 6 0 1.070616 8.702792 11.304631 31 6 0 0.242673 8.757319 14.931936 32 1 0 5.481390 7.848136 0.493956 33 1 0 4.907607 5.033470 3.515762 34 1 0 1.109038 6.341909 3.168097 35 1 0 -0.325663 10.044978 1.629856 36 1 0 2.574684 8.908570 6.600224 37 1 0 1.499172 4.627575 9.943060 38 1 0 1.246809 5.374466 12.015339 39 1 0 0.656213 6.206965 14.239804 40 1 0 0.595353 10.236101 12.728531 41 1 0 1.188160 9.394904 10.481740 42 1 0 4.680468 8.573180 4.972998 43 1 0 4.966698 6.909692 5.526479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068710 0.000000 3 F 5.718825 5.462568 0.000000 4 O 2.814405 4.973733 4.274889 0.000000 5 H 2.873962 4.413547 4.613439 0.965235 0.000000 6 N 6.878927 5.895880 5.694662 4.255875 4.802078 7 N 6.549620 5.518151 3.676336 4.031259 4.647008 8 N 5.335043 5.583601 3.765609 2.882708 3.635010 9 N 2.611564 7.648218 4.782037 4.220828 4.352057 10 N 9.356241 14.633474 11.632805 11.749902 11.754140 11 C 7.310759 5.686294 4.931972 4.643693 5.187881 12 C 5.606693 5.808927 5.054788 3.098645 3.777920 13 C 4.294660 5.887345 3.026459 2.362822 3.209851 14 C 3.361175 4.933489 2.877104 1.419950 1.972657 15 C 4.558852 3.634783 2.378359 2.482592 2.527790 16 C 5.048792 2.356331 3.646274 2.811306 2.459519 17 C 6.324983 1.365118 4.098229 4.196718 3.790938 18 C 7.077671 2.382739 3.639817 5.093652 4.819426 19 C 6.745566 3.634664 2.375329 4.914895 4.851308 20 C 5.584191 4.077117 1.389419 3.790629 3.895088 21 C 2.825318 5.830809 2.911130 2.402932 2.751721 22 C 1.786770 6.662324 4.217975 2.877252 3.067604 23 C 1.689873 8.388226 6.647199 4.454111 4.460823 24 C 2.573030 8.539055 6.105254 4.921483 4.977613 25 C 4.005322 9.770586 7.111984 6.385392 6.420986 26 C 4.685160 10.853156 8.464732 7.326022 7.333695 27 C 6.065943 12.034434 9.484708 8.670097 8.671277 28 C 6.780650 12.244461 9.348156 9.171391 9.186246 29 C 6.337052 11.302139 8.146352 8.446070 8.482689 30 C 5.030996 10.040097 6.940428 7.061798 7.111993 31 C 8.204109 13.556546 10.594282 10.596778 10.605134 32 H 8.354140 5.989642 5.505545 5.655985 6.136462 33 H 5.054603 6.200702 5.653633 2.820344 3.502619 34 H 4.757705 2.548780 4.551184 2.473757 1.936116 35 H 8.065029 2.601384 4.545986 6.134643 5.797742 36 H 3.769440 6.128114 2.245151 3.383348 3.710091 37 H 2.419286 9.148727 7.713684 5.226988 5.182716 38 H 4.389295 10.890861 8.844311 7.163217 7.158172 39 H 6.743995 12.890366 10.505870 9.445730 9.432969 40 H 7.173085 11.656880 8.281597 9.080077 9.124832 41 H 4.998181 9.372564 6.010623 6.645997 6.719174 42 H 4.960153 6.294913 2.374174 3.316407 4.083789 43 H 3.928991 6.772101 3.916518 2.531445 3.481401 6 7 8 9 10 6 N 0.000000 7 N 2.261281 0.000000 8 N 2.193358 1.362228 0.000000 9 N 8.048771 6.969715 6.048005 0.000000 10 N 15.595720 14.406607 13.550714 7.618383 0.000000 11 C 1.363772 1.320378 2.095066 8.056874 15.572016 12 C 1.321586 2.213581 1.350953 6.825748 14.339054 13 C 3.608515 2.450631 1.449855 4.673329 12.117872 14 C 4.401818 3.418923 2.508737 3.793903 11.403471 15 C 4.602387 3.365367 3.011630 4.668729 12.103633 16 C 4.640739 3.931624 3.646822 5.589934 12.943032 17 C 5.382638 4.572160 4.646121 6.620300 13.719231 18 C 6.067799 4.798817 5.137720 6.879034 13.715004 19 C 6.011176 4.321929 4.689286 6.173689 12.955634 20 C 5.310705 3.574652 3.655465 5.076699 12.168564 21 C 5.820354 4.641583 3.794047 2.382413 9.950230 22 C 6.783507 5.872922 4.867886 1.345224 8.919453 23 C 8.504880 8.010959 6.838634 2.305557 7.771124 24 C 8.910015 8.057927 7.021395 1.337897 6.861627 25 C 10.330939 9.368565 8.385189 2.445031 5.386791 26 C 11.307411 10.519542 9.454800 3.720732 4.827636 27 C 12.627932 11.746437 10.725374 4.868471 3.503633 28 C 13.055709 11.949758 11.044315 5.079620 2.585858 29 C 12.226724 10.955652 10.149778 4.238821 3.506297 30 C 10.860361 9.633355 8.800244 2.853495 4.829037 31 C 14.458214 13.302206 12.426202 6.478837 1.155947 32 H 2.155602 2.099914 3.135990 9.008874 16.494513 33 H 2.148230 3.240394 2.137792 6.619485 14.028957 34 H 4.467324 4.288056 3.775538 5.797869 13.169428 35 H 6.906280 5.694303 6.144620 7.802289 14.385696 36 H 6.326491 4.800115 4.203973 2.551198 9.743190 37 H 9.222358 8.908594 7.685578 3.339373 7.698818 38 H 11.139433 10.565189 9.415890 4.072820 5.623538 39 H 13.409291 12.638201 11.568888 5.826293 3.487376 40 H 12.735063 11.311627 10.610619 4.878105 3.490785 41 H 10.292331 8.910651 8.184135 2.504216 5.642459 42 H 4.211079 2.520614 2.057853 4.780728 11.992240 43 H 3.973227 3.247577 2.077106 4.540117 11.806201 11 12 13 14 15 11 C 0.000000 12 C 2.099827 0.000000 13 C 3.488428 2.532772 0.000000 14 C 4.370705 3.322312 1.560458 0.000000 15 C 4.275279 3.879227 2.591838 1.571498 0.000000 16 C 4.478299 4.122939 3.635964 2.577649 1.400807 17 C 5.010081 5.139933 4.780765 3.845754 2.398965 18 C 5.402129 5.883413 5.168587 4.384258 2.812769 19 C 5.205520 5.693752 4.487300 3.877057 2.433280 20 C 4.637731 4.757308 3.207223 2.602540 1.396705 21 C 5.725163 4.687453 2.500488 1.484537 2.447034 22 C 6.877392 5.555682 3.573679 2.579511 3.631341 23 C 8.870279 7.214651 5.648773 4.755262 5.864434 24 C 9.069792 7.637958 5.687069 4.812452 5.784431 25 C 10.434264 9.060766 7.006367 6.185637 7.066087 26 C 11.526124 10.010053 8.112036 7.315762 8.276850 27 C 12.795651 11.333975 9.350856 8.579830 9.478642 28 C 13.080297 11.792758 9.626321 8.873260 9.638098 29 C 12.135316 11.005386 8.720439 7.973036 8.626018 30 C 10.792492 9.638935 7.380660 6.598037 7.290680 31 C 14.453996 13.198853 10.998638 10.268919 10.994572 32 H 1.079362 3.141220 4.474717 5.323954 5.023598 33 H 3.156849 1.078066 2.865626 3.445060 4.281772 34 H 4.621786 3.909241 3.879530 2.813425 2.185082 35 H 6.194069 6.842643 6.240204 5.466881 3.895816 36 H 6.007809 5.292659 2.898494 2.196340 2.691587 37 H 9.695528 7.932739 6.563358 5.701755 6.824598 38 H 11.484637 9.831325 8.144228 7.356352 8.412173 39 H 13.648729 12.103085 10.219700 9.460739 10.406937 40 H 12.536319 11.554940 9.180884 8.469354 8.998263 41 H 10.112110 9.122281 6.768917 5.999968 6.562064 42 H 3.763056 3.337199 1.085874 2.189805 2.866902 43 H 4.117169 2.758743 1.090719 2.158216 3.514916 16 17 18 19 20 16 C 0.000000 17 C 1.385518 0.000000 18 C 2.437177 1.393336 0.000000 19 C 2.798306 2.385991 1.385832 0.000000 20 C 2.390183 2.712061 2.372052 1.364831 0.000000 21 C 3.560553 4.689654 5.006424 4.296898 3.025881 22 C 4.499680 5.662127 6.097558 5.501783 4.312332 23 C 6.441999 7.620596 8.232904 7.804104 6.684470 24 C 6.557363 7.629393 8.010658 7.410865 6.330063 25 C 7.869467 8.851886 9.113743 8.453076 7.450270 26 C 8.995165 10.016744 10.371976 9.778117 8.762986 27 C 10.226106 11.185025 11.450709 10.813322 9.854480 28 C 10.468402 11.324013 11.420510 10.692205 9.817647 29 C 9.524638 10.313518 10.295654 9.499106 8.670134 30 C 8.193891 9.039032 9.087966 8.309693 7.413610 31 C 11.830875 12.639156 12.675352 11.927517 11.104637 32 H 5.129542 5.412639 5.662192 5.533859 5.195445 33 H 4.460831 5.616320 6.503981 6.364403 5.345100 34 H 1.081375 2.122879 3.395815 3.877851 3.395069 35 H 3.401356 2.140811 1.086937 2.175804 3.375327 36 H 3.964273 4.875659 4.884532 3.938231 2.728692 37 H 7.296205 8.478723 9.168632 8.812272 7.709466 38 H 9.038764 10.130777 10.622352 10.114422 9.054017 39 H 11.105620 12.090633 12.416735 11.820259 10.847912 40 H 9.939677 10.629749 10.472584 9.614038 8.878017 41 H 7.532956 8.306636 8.241150 7.391984 6.539758 42 H 4.108160 5.068106 5.163061 4.236613 2.983485 43 H 4.491127 5.729073 6.201902 5.530022 4.214735 21 22 23 24 25 21 C 0.000000 22 C 1.379919 0.000000 23 C 3.800174 2.435069 0.000000 24 C 3.535346 2.234219 1.408245 0.000000 25 C 4.819027 3.620852 2.559642 1.474983 0.000000 26 C 6.032595 4.741988 3.021991 2.510736 1.403154 27 C 7.236523 6.003919 4.407559 3.782669 2.425299 28 C 7.441764 6.357260 5.225501 4.275788 2.800934 29 C 6.501842 5.576559 4.978635 3.766386 2.424663 30 C 5.133644 4.191599 3.805101 2.487728 1.403737 31 C 8.823295 7.772112 6.629360 5.705685 4.230844 32 H 6.654062 7.857937 9.907768 10.064215 11.410407 33 H 4.704262 5.326874 6.673096 7.267374 8.708140 34 H 3.891429 4.607912 6.253689 6.599477 7.974834 35 H 6.039778 7.089253 9.169980 8.916854 9.959030 36 H 1.083314 2.081941 4.460372 3.866293 4.929958 37 H 4.845345 3.496109 1.079260 2.239069 2.941566 38 H 6.208841 4.851387 2.714867 2.746929 2.167169 39 H 8.165353 6.887064 5.056619 4.655066 3.406178 40 H 6.986171 6.219058 5.922518 4.632495 3.406025 41 H 4.518114 3.814474 4.086438 2.683076 2.151431 42 H 2.709183 3.901615 6.121781 5.918183 7.111715 43 H 2.758788 3.476059 5.224980 5.381009 6.692871 26 27 28 29 30 26 C 0.000000 27 C 1.387092 0.000000 28 C 2.413165 1.402268 0.000000 29 C 2.791927 2.428922 1.403218 0.000000 30 C 2.418464 2.792702 2.413638 1.386179 0.000000 31 C 3.720023 2.452497 1.429911 2.454585 3.720995 32 H 12.534036 13.788140 14.025320 13.036888 11.707095 33 H 9.542506 10.892910 11.466900 10.789946 9.426182 34 H 8.985486 10.270454 10.652010 9.821408 8.472215 35 H 11.215367 12.248857 12.164158 11.020607 9.866728 36 H 6.253436 7.332199 7.333241 6.246401 4.943280 37 H 2.884518 4.216140 5.266443 5.304334 4.317977 38 H 1.082400 2.127443 3.385273 3.874161 3.407918 39 H 2.146313 1.082371 2.157591 3.409706 3.875064 40 H 3.874464 3.409384 2.158059 1.082545 2.145787 41 H 3.397434 3.874343 3.395356 2.142123 1.081659 42 H 8.301630 9.454942 9.581346 8.575385 7.289541 43 H 7.685712 8.937607 9.312792 8.517649 7.195950 31 32 33 34 35 31 C 0.000000 32 H 15.385904 0.000000 33 H 12.882457 4.169278 0.000000 34 H 12.040461 5.342023 4.032619 0.000000 35 H 13.376337 6.311755 7.487254 4.258787 0.000000 36 H 8.653241 6.845434 5.474745 4.529388 5.865832 37 H 6.597155 10.747820 7.286449 6.999376 10.088985 38 H 4.578047 12.521701 9.260698 8.901046 11.495417 39 H 2.674765 14.660290 11.595539 11.081785 13.217610 40 H 2.676971 13.388822 11.425323 10.335884 11.138464 41 H 4.593985 10.980900 9.021156 7.925681 9.003894 42 H 10.904511 4.607492 3.834668 4.581632 6.197107 43 H 10.686101 5.145082 2.750761 4.556960 7.281673 36 37 38 39 40 36 H 0.000000 37 H 5.536984 0.000000 38 H 6.601259 2.217178 0.000000 39 H 8.327208 4.654789 2.447468 0.000000 40 H 6.575427 6.327029 4.956665 4.303672 0.000000 41 H 4.150318 4.807736 4.303404 4.956709 2.471254 42 H 2.682289 7.098588 8.462644 10.376285 8.921981 43 H 3.296994 6.061186 7.635430 9.746596 9.057770 41 42 43 41 H 0.000000 42 H 6.574016 0.000000 43 H 6.708818 1.776361 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): 0.3066867 0.0580313 0.0548563 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 2788.3892816042 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.70D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.chk" B after Tr= 0.000561 -0.000269 0.000126 Rot= 1.000000 0.000004 -0.000001 -0.000019 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 949 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2914 544. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392738 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001575 -0.000008134 0.000006952 2 9 0.000001613 0.000000789 0.000004218 3 9 0.000009389 0.000008695 0.000010805 4 8 -0.000004850 -0.000018792 -0.000004199 5 1 -0.000000974 0.000000529 0.000001128 6 7 -0.000007660 -0.000005076 -0.000003154 7 7 -0.000000111 0.000000052 -0.000003380 8 7 -0.000006382 -0.000000685 0.000004035 9 7 -0.000000262 -0.000005791 -0.000012182 10 7 0.000001451 0.000000472 0.000006329 11 6 0.000004272 0.000007314 0.000001204 12 6 0.000006881 0.000000271 -0.000007785 13 6 -0.000003618 -0.000000897 0.000004352 14 6 0.000002335 0.000021497 -0.000012405 15 6 0.000005530 -0.000019869 0.000010189 16 6 0.000002213 0.000011009 -0.000001391 17 6 -0.000004510 -0.000011300 -0.000009576 18 6 -0.000003533 0.000014016 0.000002704 19 6 0.000010697 -0.000005239 0.000012826 20 6 -0.000022259 0.000008342 -0.000025059 21 6 -0.000002502 -0.000001014 0.000005145 22 6 0.000002830 0.000015251 0.000002684 23 6 0.000001863 0.000001515 -0.000005513 24 6 0.000000979 -0.000003725 0.000006011 25 6 -0.000000091 -0.000001394 0.000003206 26 6 0.000000882 -0.000006273 -0.000004043 27 6 0.000000532 -0.000002892 0.000007200 28 6 0.000001621 -0.000002405 0.000001931 29 6 0.000000746 0.000005249 -0.000000959 30 6 0.000003069 0.000000767 0.000001115 31 6 0.000001934 -0.000006200 -0.000008457 32 1 -0.000002182 0.000000261 0.000000698 33 1 -0.000000760 0.000004895 0.000000558 34 1 -0.000001954 0.000000930 0.000004924 35 1 -0.000001047 -0.000002027 0.000001583 36 1 -0.000002011 -0.000000093 -0.000001208 37 1 0.000002054 0.000000153 -0.000001638 38 1 -0.000000731 0.000002450 0.000001414 39 1 0.000001850 -0.000000503 -0.000002498 40 1 0.000001978 -0.000003527 -0.000000110 41 1 0.000000072 -0.000001138 0.000002266 42 1 0.000002597 -0.000000157 -0.000000251 43 1 -0.000000375 0.000002671 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025059 RMS 0.000006500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019715 RMS 0.000003052 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= -1.35D-08 DEPred=-1.52D-08 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.60D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00338 0.00464 0.00833 0.01080 Eigenvalues --- 0.01155 0.01459 0.01519 0.01617 0.01756 Eigenvalues --- 0.01757 0.01781 0.01961 0.02048 0.02051 Eigenvalues --- 0.02102 0.02114 0.02117 0.02153 0.02157 Eigenvalues --- 0.02167 0.02178 0.02187 0.02191 0.02197 Eigenvalues --- 0.02240 0.02297 0.02307 0.02379 0.02442 Eigenvalues --- 0.02460 0.02485 0.03071 0.03563 0.04498 Eigenvalues --- 0.04803 0.04907 0.05455 0.06838 0.07725 Eigenvalues --- 0.08001 0.08584 0.09504 0.12725 0.13116 Eigenvalues --- 0.15735 0.15826 0.15982 0.15999 0.16001 Eigenvalues --- 0.16005 0.16010 0.16032 0.16072 0.16201 Eigenvalues --- 0.16416 0.17863 0.19833 0.20890 0.22048 Eigenvalues --- 0.22187 0.23010 0.23588 0.23757 0.23856 Eigenvalues --- 0.23940 0.24110 0.24487 0.24912 0.24979 Eigenvalues --- 0.25043 0.25152 0.25438 0.25782 0.25986 Eigenvalues --- 0.27013 0.27445 0.30813 0.31335 0.33741 Eigenvalues --- 0.34428 0.34623 0.35164 0.35215 0.35387 Eigenvalues --- 0.35528 0.35544 0.35612 0.35697 0.35825 Eigenvalues --- 0.35973 0.36052 0.36094 0.36550 0.37093 Eigenvalues --- 0.38560 0.41052 0.41420 0.41540 0.42104 Eigenvalues --- 0.42311 0.43596 0.44503 0.45070 0.45487 Eigenvalues --- 0.45698 0.46077 0.46450 0.47140 0.47991 Eigenvalues --- 0.48592 0.48788 0.49813 0.50995 0.51673 Eigenvalues --- 0.52771 0.53353 0.54325 0.54557 0.56264 Eigenvalues --- 0.59894 0.64021 1.31056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.92906216D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57292 -0.42112 -0.15180 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027420 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37651 0.00001 0.00000 0.00003 0.00003 3.37653 R2 3.19340 -0.00001 0.00003 -0.00002 0.00001 3.19341 R3 2.57970 -0.00000 0.00000 -0.00001 -0.00001 2.57969 R4 2.62562 0.00002 -0.00000 0.00004 0.00003 2.62565 R5 1.82403 0.00000 -0.00000 0.00000 0.00000 1.82403 R6 2.68332 0.00002 -0.00004 0.00005 0.00001 2.68333 R7 2.57716 0.00000 -0.00001 0.00001 -0.00000 2.57715 R8 2.49744 -0.00000 -0.00001 0.00000 -0.00001 2.49743 R9 2.57424 0.00000 -0.00000 0.00000 -0.00000 2.57424 R10 2.49515 -0.00000 0.00001 -0.00000 0.00000 2.49515 R11 2.55293 0.00000 0.00001 0.00000 0.00001 2.55294 R12 2.73983 0.00000 -0.00001 0.00001 -0.00001 2.73982 R13 2.54210 -0.00001 -0.00000 -0.00001 -0.00001 2.54209 R14 2.52826 0.00001 -0.00000 0.00001 0.00000 2.52826 R15 2.18442 0.00001 -0.00000 0.00000 0.00000 2.18443 R16 2.03970 -0.00000 -0.00000 -0.00000 -0.00000 2.03969 R17 2.03725 -0.00000 -0.00000 -0.00000 -0.00001 2.03724 R18 2.94884 -0.00000 -0.00003 0.00001 -0.00002 2.94882 R19 2.05201 0.00000 -0.00000 0.00000 -0.00000 2.05200 R20 2.06116 -0.00000 0.00000 -0.00000 0.00000 2.06116 R21 2.96970 -0.00001 0.00009 -0.00006 0.00002 2.96973 R22 2.80537 0.00000 0.00000 0.00001 0.00002 2.80539 R23 2.64714 -0.00001 0.00001 -0.00001 0.00000 2.64714 R24 2.63939 0.00001 -0.00002 0.00002 0.00001 2.63940 R25 2.61825 -0.00000 -0.00001 0.00000 -0.00001 2.61824 R26 2.04350 -0.00000 -0.00001 0.00000 -0.00000 2.04350 R27 2.63302 0.00001 0.00001 0.00001 0.00002 2.63305 R28 2.61884 0.00000 -0.00002 0.00001 -0.00001 2.61883 R29 2.05401 -0.00000 -0.00000 -0.00000 -0.00001 2.05401 R30 2.57916 -0.00001 -0.00000 -0.00002 -0.00003 2.57913 R31 2.60767 -0.00000 0.00001 -0.00001 0.00000 2.60767 R32 2.04717 -0.00000 -0.00001 0.00000 -0.00001 2.04716 R33 2.66120 -0.00000 -0.00002 0.00000 -0.00001 2.66119 R34 2.03951 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R35 2.78731 0.00000 0.00001 0.00000 0.00001 2.78733 R36 2.65158 0.00000 0.00000 -0.00000 0.00000 2.65158 R37 2.65268 0.00000 0.00001 0.00000 0.00001 2.65269 R38 2.62122 0.00000 -0.00001 0.00000 -0.00000 2.62122 R39 2.04544 -0.00000 -0.00000 -0.00001 -0.00001 2.04543 R40 2.64990 -0.00000 0.00001 -0.00000 0.00000 2.64991 R41 2.04539 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R42 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R43 2.70214 -0.00000 -0.00001 -0.00000 -0.00001 2.70213 R44 2.61950 -0.00000 -0.00001 -0.00000 -0.00001 2.61949 R45 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R46 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04403 A1 1.55115 0.00000 -0.00001 0.00000 -0.00000 1.55114 A2 1.92216 -0.00000 0.00000 -0.00000 0.00000 1.92216 A3 1.79539 -0.00000 0.00000 -0.00001 -0.00001 1.79538 A4 1.79228 0.00000 -0.00001 0.00001 -0.00000 1.79228 A5 1.90842 -0.00000 0.00001 -0.00001 -0.00001 1.90841 A6 2.11582 -0.00000 -0.00002 0.00000 -0.00001 2.11580 A7 2.25889 0.00000 0.00001 0.00001 0.00002 2.25891 A8 1.96791 0.00000 -0.00001 0.00001 0.00001 1.96791 A9 2.00349 0.00000 0.00001 0.00000 0.00001 2.00350 A10 2.15419 -0.00000 0.00001 -0.00001 0.00000 2.15419 A11 2.12549 -0.00000 -0.00002 0.00001 -0.00001 2.12548 A12 1.92519 0.00000 -0.00000 0.00002 0.00001 1.92520 A13 2.21270 0.00000 -0.00001 0.00001 0.00000 2.21271 A14 2.14529 -0.00001 0.00001 -0.00003 -0.00001 2.14527 A15 1.96950 -0.00000 -0.00000 0.00001 0.00000 1.96950 A16 1.87847 -0.00000 0.00001 -0.00001 -0.00000 1.87846 A17 1.90004 0.00000 0.00001 0.00001 0.00001 1.90006 A18 1.92678 0.00000 -0.00000 0.00002 0.00002 1.92680 A19 1.87918 -0.00000 -0.00001 -0.00000 -0.00001 1.87917 A20 1.90933 -0.00000 -0.00000 -0.00001 -0.00002 1.90931 A21 1.82902 0.00000 -0.00001 0.00001 -0.00001 1.82901 A22 1.95611 -0.00000 0.00001 -0.00001 -0.00001 1.95611 A23 1.94829 0.00000 0.00003 -0.00002 0.00000 1.94830 A24 1.94944 0.00000 0.00000 0.00002 0.00003 1.94946 A25 1.92652 -0.00000 0.00005 -0.00002 0.00003 1.92655 A26 1.85639 -0.00000 -0.00007 0.00003 -0.00005 1.85634 A27 2.09729 -0.00000 -0.00003 0.00001 -0.00002 2.09727 A28 2.13645 0.00001 0.00001 0.00002 0.00002 2.13648 A29 2.04877 -0.00000 0.00002 -0.00003 -0.00000 2.04877 A30 2.07436 0.00001 -0.00001 0.00002 0.00001 2.07437 A31 2.14397 -0.00001 -0.00001 -0.00002 -0.00003 2.14394 A32 2.06357 0.00000 0.00002 0.00000 0.00003 2.06360 A33 2.05745 -0.00000 0.00001 -0.00001 -0.00000 2.05744 A34 2.08545 0.00001 -0.00001 0.00002 0.00000 2.08545 A35 2.13934 -0.00000 0.00001 -0.00001 -0.00000 2.13934 A36 2.06478 -0.00000 -0.00001 -0.00000 -0.00001 2.06476 A37 2.07385 -0.00000 0.00002 -0.00001 0.00000 2.07385 A38 2.14334 0.00000 -0.00000 0.00001 0.00001 2.14335 A39 2.07978 0.00000 0.00002 -0.00001 0.00002 2.07980 A40 2.04588 -0.00000 0.00002 -0.00001 0.00001 2.04589 A41 2.08003 -0.00000 -0.00001 -0.00000 -0.00001 2.08002 A42 2.15643 0.00000 -0.00002 0.00002 -0.00000 2.15643 A43 2.24130 0.00000 -0.00002 0.00001 -0.00001 2.24129 A44 2.03725 -0.00000 0.00001 -0.00001 -0.00000 2.03725 A45 2.00462 -0.00000 0.00001 0.00000 0.00001 2.00463 A46 1.95865 -0.00000 0.00001 -0.00001 -0.00001 1.95864 A47 2.19591 0.00000 -0.00000 0.00000 -0.00000 2.19591 A48 2.12762 0.00000 -0.00000 0.00001 0.00001 2.12763 A49 1.95448 0.00000 -0.00001 0.00001 0.00000 1.95448 A50 2.09714 -0.00000 0.00000 -0.00001 -0.00000 2.09713 A51 2.23153 -0.00000 0.00001 -0.00000 0.00000 2.23153 A52 1.99253 -0.00000 0.00001 -0.00001 0.00000 1.99253 A53 2.10592 0.00000 -0.00000 0.00001 0.00001 2.10593 A54 2.18468 0.00000 -0.00001 0.00000 -0.00001 2.18467 A55 2.11962 0.00000 0.00001 -0.00000 0.00001 2.11962 A56 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A57 2.07689 0.00000 -0.00001 0.00000 -0.00000 2.07689 A58 2.10717 -0.00000 0.00000 -0.00000 0.00000 2.10717 A59 2.10868 0.00000 0.00000 0.00001 0.00001 2.10869 A60 2.06731 -0.00000 -0.00001 -0.00000 -0.00001 2.06729 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A63 2.09422 0.00000 -0.00000 0.00001 0.00000 2.09422 A64 2.09340 0.00000 -0.00001 0.00001 0.00000 2.09340 A65 2.09400 -0.00000 0.00000 -0.00001 -0.00000 2.09400 A66 2.09579 -0.00000 0.00001 -0.00000 0.00000 2.09579 A67 2.09144 -0.00000 0.00000 -0.00001 -0.00000 2.09143 A68 2.09335 0.00000 0.00000 0.00000 0.00001 2.09335 A69 2.09840 0.00000 -0.00000 0.00000 -0.00000 2.09840 A70 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A71 2.08296 0.00000 -0.00000 0.00000 -0.00000 2.08296 A72 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A73 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14118 A74 3.14147 0.00000 -0.00003 0.00006 0.00002 3.14149 D1 -0.00683 0.00000 0.00001 -0.00001 0.00000 -0.00683 D2 3.08723 0.00000 -0.00006 0.00002 -0.00004 3.08719 D3 0.00040 -0.00000 0.00000 -0.00001 -0.00001 0.00039 D4 3.13356 0.00000 0.00005 0.00001 0.00006 3.13362 D5 -2.80411 -0.00000 -0.00036 0.00000 -0.00036 -2.80447 D6 -0.68680 0.00000 -0.00036 0.00003 -0.00033 -0.68713 D7 1.39364 -0.00000 -0.00043 0.00004 -0.00040 1.39325 D8 0.00272 -0.00000 0.00005 -0.00014 -0.00009 0.00263 D9 3.13710 -0.00000 0.00001 -0.00001 -0.00000 3.13710 D10 -0.00291 0.00000 -0.00006 0.00014 0.00008 -0.00282 D11 3.14052 0.00000 -0.00001 0.00004 0.00002 3.14054 D12 -0.00054 0.00000 -0.00002 0.00002 0.00000 -0.00054 D13 -3.13142 -0.00000 -0.00004 -0.00001 -0.00004 -3.13146 D14 -0.00138 0.00000 -0.00002 0.00008 0.00005 -0.00132 D15 -3.13589 -0.00000 0.00002 -0.00004 -0.00003 -3.13592 D16 0.00229 -0.00000 0.00005 -0.00010 -0.00005 0.00224 D17 -3.14105 -0.00000 0.00001 -0.00001 0.00000 -3.14105 D18 3.13203 -0.00000 0.00008 -0.00008 -0.00001 3.13202 D19 -0.01131 0.00000 0.00003 0.00002 0.00005 -0.01126 D20 1.76182 0.00000 0.00007 0.00004 0.00011 1.76193 D21 -0.36837 -0.00000 0.00006 0.00003 0.00009 -0.36828 D22 -2.43620 0.00000 0.00006 0.00005 0.00010 -2.43610 D23 -1.36669 0.00000 0.00004 0.00002 0.00006 -1.36664 D24 2.78630 -0.00000 0.00004 0.00000 0.00004 2.78634 D25 0.71847 0.00000 0.00003 0.00002 0.00005 0.71852 D26 0.01171 0.00000 -0.00002 0.00002 0.00001 0.01171 D27 -3.08449 0.00000 0.00005 -0.00000 0.00004 -3.08444 D28 -0.01163 -0.00000 0.00002 -0.00003 -0.00001 -0.01165 D29 3.14134 -0.00000 0.00001 -0.00002 -0.00001 3.14133 D30 1.13765 0.00000 0.00000 0.00006 0.00006 1.13771 D31 -0.98404 0.00000 -0.00000 0.00006 0.00006 -0.98398 D32 -3.04556 0.00000 0.00005 0.00003 0.00008 -3.04548 D33 -3.04277 0.00000 0.00001 0.00006 0.00007 -3.04269 D34 1.11873 0.00000 0.00001 0.00006 0.00007 1.11879 D35 -0.94279 0.00000 0.00006 0.00003 0.00009 -0.94270 D36 -0.95953 -0.00000 0.00000 0.00005 0.00005 -0.95948 D37 -3.08123 -0.00000 -0.00000 0.00005 0.00005 -3.08118 D38 1.14044 -0.00000 0.00005 0.00002 0.00007 1.14051 D39 -0.02938 -0.00000 0.00005 0.00003 0.00008 -0.02930 D40 -3.13079 -0.00000 0.00009 -0.00002 0.00007 -3.13072 D41 2.01708 0.00000 0.00004 0.00004 0.00008 2.01717 D42 -1.08433 0.00000 0.00008 -0.00000 0.00008 -1.08425 D43 -2.16308 0.00000 0.00006 0.00004 0.00011 -2.16297 D44 1.01870 -0.00000 0.00010 0.00000 0.00010 1.01880 D45 0.08840 0.00000 -0.00005 0.00016 0.00011 0.08851 D46 -3.04694 0.00000 0.00000 0.00013 0.00014 -3.04680 D47 -1.93840 0.00000 -0.00008 0.00018 0.00009 -1.93831 D48 1.20944 0.00000 -0.00003 0.00015 0.00012 1.20957 D49 2.22704 0.00000 -0.00007 0.00014 0.00007 2.22711 D50 -0.90830 -0.00000 -0.00002 0.00012 0.00010 -0.90820 D51 -3.12010 -0.00000 0.00005 -0.00003 0.00002 -3.12008 D52 -0.03390 0.00000 -0.00002 0.00005 0.00003 -0.03387 D53 -0.01671 0.00000 0.00002 0.00001 0.00003 -0.01669 D54 3.06949 0.00000 -0.00006 0.00009 0.00004 3.06953 D55 0.06317 -0.00000 -0.00003 -0.00004 -0.00007 0.06311 D56 -3.12297 0.00000 -0.00011 0.00008 -0.00003 -3.12301 D57 -3.03930 -0.00000 0.00000 -0.00008 -0.00007 -3.03937 D58 0.05774 0.00000 -0.00007 0.00004 -0.00004 0.05771 D59 3.13986 0.00000 0.00001 0.00002 0.00004 3.13990 D60 -0.04882 -0.00000 0.00003 -0.00005 -0.00002 -0.04884 D61 0.05109 -0.00000 0.00008 -0.00005 0.00003 0.05111 D62 -3.13760 -0.00000 0.00010 -0.00012 -0.00002 -3.13762 D63 -3.11441 -0.00000 -0.00000 -0.00003 -0.00004 -3.11445 D64 0.07873 -0.00000 -0.00001 -0.00003 -0.00004 0.07869 D65 0.07500 0.00000 -0.00002 0.00004 0.00001 0.07501 D66 -3.01504 0.00000 -0.00003 0.00005 0.00002 -3.01503 D67 -0.03398 -0.00000 -0.00003 0.00001 -0.00002 -0.03400 D68 3.05388 -0.00000 -0.00002 -0.00000 -0.00002 3.05385 D69 3.06419 0.00000 0.00000 0.00007 0.00007 3.06426 D70 -0.03202 -0.00000 0.00008 -0.00005 0.00004 -0.03199 D71 0.06362 -0.00000 0.00019 -0.00007 0.00011 0.06373 D72 -3.12981 -0.00000 0.00011 -0.00004 0.00007 -3.12974 D73 -3.08413 -0.00000 0.00014 -0.00005 0.00008 -3.08404 D74 0.00563 0.00000 0.00006 -0.00002 0.00004 0.00567 D75 0.00622 0.00000 -0.00001 0.00003 0.00002 0.00624 D76 3.13584 0.00000 -0.00000 0.00001 0.00001 3.13585 D77 -3.12613 -0.00000 -0.00007 0.00000 -0.00006 -3.12619 D78 0.00349 -0.00000 -0.00006 -0.00001 -0.00007 0.00342 D79 -3.03128 -0.00000 -0.00043 -0.00010 -0.00053 -3.03181 D80 0.10912 -0.00000 -0.00042 -0.00010 -0.00052 0.10860 D81 0.12302 -0.00000 -0.00044 -0.00008 -0.00052 0.12250 D82 -3.01977 -0.00000 -0.00042 -0.00008 -0.00051 -3.02028 D83 -3.14054 -0.00000 0.00002 -0.00001 0.00001 -3.14052 D84 0.00916 -0.00000 -0.00000 -0.00002 -0.00002 0.00915 D85 0.00225 -0.00000 0.00000 -0.00000 0.00000 0.00225 D86 -3.13124 -0.00000 -0.00002 -0.00001 -0.00003 -3.13127 D87 3.13956 0.00000 -0.00002 0.00001 -0.00001 3.13955 D88 0.00038 0.00000 -0.00002 0.00001 -0.00001 0.00037 D89 -0.00320 0.00000 0.00000 0.00000 0.00001 -0.00320 D90 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D91 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D92 -3.13929 -0.00000 -0.00001 -0.00000 -0.00001 -3.13931 D93 3.13365 0.00000 0.00002 0.00001 0.00003 3.13368 D94 -0.00562 0.00000 0.00001 0.00000 0.00002 -0.00560 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 3.14083 -0.00000 -0.00001 -0.00000 -0.00001 3.14083 D97 3.13797 0.00000 0.00001 0.00000 0.00001 3.13798 D98 -0.00307 0.00000 0.00000 0.00000 0.00001 -0.00307 D99 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D100 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D101 3.14141 0.00000 0.00001 -0.00000 0.00001 3.14142 D102 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00046 D103 0.00191 -0.00000 -0.00001 -0.00000 -0.00001 0.00190 D104 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D105 -3.13939 -0.00000 -0.00001 -0.00000 -0.00001 -3.13940 D106 -0.00022 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-7.210131D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7868 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6899 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3651 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3894 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9652 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4199 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3216 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3622 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R11 R(8,12) 1.351 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4499 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3452 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3379 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1559 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5605 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0859 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5715 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4845 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3967 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3855 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3933 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3858 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0869 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3648 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3799 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0833 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4082 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0793 -DE/DX = 0.0 ! ! R35 R(24,25) 1.475 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4032 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4037 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3871 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0824 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4023 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0824 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4032 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3862 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8742 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.1314 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8684 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6899 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3446 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2273 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4247 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7527 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7914 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4257 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7816 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3055 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7787 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9158 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8439 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6282 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8645 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3966 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.6692 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3963 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.795 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0771 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.629 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.6945 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.3814 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3634 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1661 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.4098 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.3861 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8521 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.8404 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.234 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.883 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4873 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.5754 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.3029 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8227 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8045 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.1625 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2204 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.1768 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5546 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.4172 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7256 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8564 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2223 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8166 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9038 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9833 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1572 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8574 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.1635 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.6603 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1727 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4452 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5576 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9972 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.732 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8184 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4479 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7946 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2153 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.99 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9428 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9773 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0799 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8304 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.94 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2296 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7027 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.3448 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9523 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9765 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.993 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3914 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8852 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.023 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5397 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.6635 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.3508 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 79.85 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1558 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7425 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1665 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.9384 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0308 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.4171 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.079 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6732 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1314 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.9687 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.4521 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.648 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.9446 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.1063 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.584 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.3058 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.6433 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.1656 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6707 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.728 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6664 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9855 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1827 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.3814 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4977 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.3376 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0982 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.018 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.9771 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5413 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.3425 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.6833 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3811 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.5704 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1274 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9352 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.367 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.065 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.5768 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.0622 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.296 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.6001 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0417 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.7688 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.9422 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9577 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.8689 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6196 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9333 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.1388 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3084 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9009 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7973 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.927 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7711 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4427 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5109 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2971 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.7492 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9468 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9743 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5652 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.8348 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6452 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3247 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.7074 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.3227 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3566 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6706 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1142 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1998 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.6793 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.252 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.0483 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.0204 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9395 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.525 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1288 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4067 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8836 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0218 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1834 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9548 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0011 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8682 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5452 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3219 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0748 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9565 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7926 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1761 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0209 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9958 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9896 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0272 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1094 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9704 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8738 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104296 5.337284 7.710778 2 9 0 -0.417366 7.451124 1.454616 3 9 0 2.942640 10.180029 4.786745 4 8 0 2.692780 5.918868 5.020736 5 1 0 1.757706 5.722416 4.883906 6 7 0 5.304774 6.045755 1.663081 7 7 0 4.958214 8.113498 2.510267 8 7 0 4.780596 7.167072 3.473800 9 7 0 1.871808 7.723110 8.747143 10 7 0 -0.034584 9.146451 15.984513 11 6 0 5.268620 7.392108 1.448833 12 6 0 4.991327 5.942844 2.942826 13 6 0 4.408027 7.532292 4.826533 14 6 0 2.888772 7.322121 5.114142 15 6 0 1.989980 8.113093 4.096231 16 6 0 1.152099 7.421537 3.211943 17 6 0 0.390618 8.145114 2.308482 18 6 0 0.381466 9.538158 2.281419 19 6 0 1.235229 10.217572 3.135828 20 6 0 2.020224 9.505874 3.996080 21 6 0 2.542364 7.834372 6.463753 22 6 0 2.172650 7.118229 7.583854 23 6 0 1.682153 5.502815 9.338680 24 6 0 1.606336 6.853799 9.728871 25 6 0 1.255291 7.329474 11.080195 26 6 0 1.101949 6.438250 12.153063 27 6 0 0.770325 6.901683 13.417689 28 6 0 0.585514 8.275399 13.630068 29 6 0 0.737971 9.175600 12.564509 30 6 0 1.070616 8.702792 11.304631 31 6 0 0.242673 8.757319 14.931936 32 1 0 5.481390 7.848136 0.493956 33 1 0 4.907607 5.033470 3.515762 34 1 0 1.109038 6.341909 3.168097 35 1 0 -0.325663 10.044978 1.629856 36 1 0 2.574684 8.908570 6.600224 37 1 0 1.499172 4.627575 9.943060 38 1 0 1.246809 5.374466 12.015339 39 1 0 0.656213 6.206965 14.239804 40 1 0 0.595353 10.236101 12.728531 41 1 0 1.188160 9.394904 10.481740 42 1 0 4.680468 8.573180 4.972998 43 1 0 4.966698 6.909692 5.526479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068710 0.000000 3 F 5.718825 5.462568 0.000000 4 O 2.814405 4.973733 4.274889 0.000000 5 H 2.873962 4.413547 4.613439 0.965235 0.000000 6 N 6.878927 5.895880 5.694662 4.255875 4.802078 7 N 6.549620 5.518151 3.676336 4.031259 4.647008 8 N 5.335043 5.583601 3.765609 2.882708 3.635010 9 N 2.611564 7.648218 4.782037 4.220828 4.352057 10 N 9.356241 14.633474 11.632805 11.749902 11.754140 11 C 7.310759 5.686294 4.931972 4.643693 5.187881 12 C 5.606693 5.808927 5.054788 3.098645 3.777920 13 C 4.294660 5.887345 3.026459 2.362822 3.209851 14 C 3.361175 4.933489 2.877104 1.419950 1.972657 15 C 4.558852 3.634783 2.378359 2.482592 2.527790 16 C 5.048792 2.356331 3.646274 2.811306 2.459519 17 C 6.324983 1.365118 4.098229 4.196718 3.790938 18 C 7.077671 2.382739 3.639817 5.093652 4.819426 19 C 6.745566 3.634664 2.375329 4.914895 4.851308 20 C 5.584191 4.077117 1.389419 3.790629 3.895088 21 C 2.825318 5.830809 2.911130 2.402932 2.751721 22 C 1.786770 6.662324 4.217975 2.877252 3.067604 23 C 1.689873 8.388226 6.647199 4.454111 4.460823 24 C 2.573030 8.539055 6.105254 4.921483 4.977613 25 C 4.005322 9.770586 7.111984 6.385392 6.420986 26 C 4.685160 10.853156 8.464732 7.326022 7.333695 27 C 6.065943 12.034434 9.484708 8.670097 8.671277 28 C 6.780650 12.244461 9.348156 9.171391 9.186246 29 C 6.337052 11.302139 8.146352 8.446070 8.482689 30 C 5.030996 10.040097 6.940428 7.061798 7.111993 31 C 8.204109 13.556546 10.594282 10.596778 10.605134 32 H 8.354140 5.989642 5.505545 5.655985 6.136462 33 H 5.054603 6.200702 5.653633 2.820344 3.502619 34 H 4.757705 2.548780 4.551184 2.473757 1.936116 35 H 8.065029 2.601384 4.545986 6.134643 5.797742 36 H 3.769440 6.128114 2.245151 3.383348 3.710091 37 H 2.419286 9.148727 7.713684 5.226988 5.182716 38 H 4.389295 10.890861 8.844311 7.163217 7.158172 39 H 6.743995 12.890366 10.505870 9.445730 9.432969 40 H 7.173085 11.656880 8.281597 9.080077 9.124832 41 H 4.998181 9.372564 6.010623 6.645997 6.719174 42 H 4.960153 6.294913 2.374174 3.316407 4.083789 43 H 3.928991 6.772101 3.916518 2.531445 3.481401 6 7 8 9 10 6 N 0.000000 7 N 2.261281 0.000000 8 N 2.193358 1.362228 0.000000 9 N 8.048771 6.969715 6.048005 0.000000 10 N 15.595720 14.406607 13.550714 7.618383 0.000000 11 C 1.363772 1.320378 2.095066 8.056874 15.572016 12 C 1.321586 2.213581 1.350953 6.825748 14.339054 13 C 3.608515 2.450631 1.449855 4.673329 12.117872 14 C 4.401818 3.418923 2.508737 3.793903 11.403471 15 C 4.602387 3.365367 3.011630 4.668729 12.103633 16 C 4.640739 3.931624 3.646822 5.589934 12.943032 17 C 5.382638 4.572160 4.646121 6.620300 13.719231 18 C 6.067799 4.798817 5.137720 6.879034 13.715004 19 C 6.011176 4.321929 4.689286 6.173689 12.955634 20 C 5.310705 3.574652 3.655465 5.076699 12.168564 21 C 5.820354 4.641583 3.794047 2.382413 9.950230 22 C 6.783507 5.872922 4.867886 1.345224 8.919453 23 C 8.504880 8.010959 6.838634 2.305557 7.771124 24 C 8.910015 8.057927 7.021395 1.337897 6.861627 25 C 10.330939 9.368565 8.385189 2.445031 5.386791 26 C 11.307411 10.519542 9.454800 3.720732 4.827636 27 C 12.627932 11.746437 10.725374 4.868471 3.503633 28 C 13.055709 11.949758 11.044315 5.079620 2.585858 29 C 12.226724 10.955652 10.149778 4.238821 3.506297 30 C 10.860361 9.633355 8.800244 2.853495 4.829037 31 C 14.458214 13.302206 12.426202 6.478837 1.155947 32 H 2.155602 2.099914 3.135990 9.008874 16.494513 33 H 2.148230 3.240394 2.137792 6.619485 14.028957 34 H 4.467324 4.288056 3.775538 5.797869 13.169428 35 H 6.906280 5.694303 6.144620 7.802289 14.385696 36 H 6.326491 4.800115 4.203973 2.551198 9.743190 37 H 9.222358 8.908594 7.685578 3.339373 7.698818 38 H 11.139433 10.565189 9.415890 4.072820 5.623538 39 H 13.409291 12.638201 11.568888 5.826293 3.487376 40 H 12.735063 11.311627 10.610619 4.878105 3.490785 41 H 10.292331 8.910651 8.184135 2.504216 5.642459 42 H 4.211079 2.520614 2.057853 4.780728 11.992240 43 H 3.973227 3.247577 2.077106 4.540117 11.806201 11 12 13 14 15 11 C 0.000000 12 C 2.099827 0.000000 13 C 3.488428 2.532772 0.000000 14 C 4.370705 3.322312 1.560458 0.000000 15 C 4.275279 3.879227 2.591838 1.571498 0.000000 16 C 4.478299 4.122939 3.635964 2.577649 1.400807 17 C 5.010081 5.139933 4.780765 3.845754 2.398965 18 C 5.402129 5.883413 5.168587 4.384258 2.812769 19 C 5.205520 5.693752 4.487300 3.877057 2.433280 20 C 4.637731 4.757308 3.207223 2.602540 1.396705 21 C 5.725163 4.687453 2.500488 1.484537 2.447034 22 C 6.877392 5.555682 3.573679 2.579511 3.631341 23 C 8.870279 7.214651 5.648773 4.755262 5.864434 24 C 9.069792 7.637958 5.687069 4.812452 5.784431 25 C 10.434264 9.060766 7.006367 6.185637 7.066087 26 C 11.526124 10.010053 8.112036 7.315762 8.276850 27 C 12.795651 11.333975 9.350856 8.579830 9.478642 28 C 13.080297 11.792758 9.626321 8.873260 9.638098 29 C 12.135316 11.005386 8.720439 7.973036 8.626018 30 C 10.792492 9.638935 7.380660 6.598037 7.290680 31 C 14.453996 13.198853 10.998638 10.268919 10.994572 32 H 1.079362 3.141220 4.474717 5.323954 5.023598 33 H 3.156849 1.078066 2.865626 3.445060 4.281772 34 H 4.621786 3.909241 3.879530 2.813425 2.185082 35 H 6.194069 6.842643 6.240204 5.466881 3.895816 36 H 6.007809 5.292659 2.898494 2.196340 2.691587 37 H 9.695528 7.932739 6.563358 5.701755 6.824598 38 H 11.484637 9.831325 8.144228 7.356352 8.412173 39 H 13.648729 12.103085 10.219700 9.460739 10.406937 40 H 12.536319 11.554940 9.180884 8.469354 8.998263 41 H 10.112110 9.122281 6.768917 5.999968 6.562064 42 H 3.763056 3.337199 1.085874 2.189805 2.866902 43 H 4.117169 2.758743 1.090719 2.158216 3.514916 16 17 18 19 20 16 C 0.000000 17 C 1.385518 0.000000 18 C 2.437177 1.393336 0.000000 19 C 2.798306 2.385991 1.385832 0.000000 20 C 2.390183 2.712061 2.372052 1.364831 0.000000 21 C 3.560553 4.689654 5.006424 4.296898 3.025881 22 C 4.499680 5.662127 6.097558 5.501783 4.312332 23 C 6.441999 7.620596 8.232904 7.804104 6.684470 24 C 6.557363 7.629393 8.010658 7.410865 6.330063 25 C 7.869467 8.851886 9.113743 8.453076 7.450270 26 C 8.995165 10.016744 10.371976 9.778117 8.762986 27 C 10.226106 11.185025 11.450709 10.813322 9.854480 28 C 10.468402 11.324013 11.420510 10.692205 9.817647 29 C 9.524638 10.313518 10.295654 9.499106 8.670134 30 C 8.193891 9.039032 9.087966 8.309693 7.413610 31 C 11.830875 12.639156 12.675352 11.927517 11.104637 32 H 5.129542 5.412639 5.662192 5.533859 5.195445 33 H 4.460831 5.616320 6.503981 6.364403 5.345100 34 H 1.081375 2.122879 3.395815 3.877851 3.395069 35 H 3.401356 2.140811 1.086937 2.175804 3.375327 36 H 3.964273 4.875659 4.884532 3.938231 2.728692 37 H 7.296205 8.478723 9.168632 8.812272 7.709466 38 H 9.038764 10.130777 10.622352 10.114422 9.054017 39 H 11.105620 12.090633 12.416735 11.820259 10.847912 40 H 9.939677 10.629749 10.472584 9.614038 8.878017 41 H 7.532956 8.306636 8.241150 7.391984 6.539758 42 H 4.108160 5.068106 5.163061 4.236613 2.983485 43 H 4.491127 5.729073 6.201902 5.530022 4.214735 21 22 23 24 25 21 C 0.000000 22 C 1.379919 0.000000 23 C 3.800174 2.435069 0.000000 24 C 3.535346 2.234219 1.408245 0.000000 25 C 4.819027 3.620852 2.559642 1.474983 0.000000 26 C 6.032595 4.741988 3.021991 2.510736 1.403154 27 C 7.236523 6.003919 4.407559 3.782669 2.425299 28 C 7.441764 6.357260 5.225501 4.275788 2.800934 29 C 6.501842 5.576559 4.978635 3.766386 2.424663 30 C 5.133644 4.191599 3.805101 2.487728 1.403737 31 C 8.823295 7.772112 6.629360 5.705685 4.230844 32 H 6.654062 7.857937 9.907768 10.064215 11.410407 33 H 4.704262 5.326874 6.673096 7.267374 8.708140 34 H 3.891429 4.607912 6.253689 6.599477 7.974834 35 H 6.039778 7.089253 9.169980 8.916854 9.959030 36 H 1.083314 2.081941 4.460372 3.866293 4.929958 37 H 4.845345 3.496109 1.079260 2.239069 2.941566 38 H 6.208841 4.851387 2.714867 2.746929 2.167169 39 H 8.165353 6.887064 5.056619 4.655066 3.406178 40 H 6.986171 6.219058 5.922518 4.632495 3.406025 41 H 4.518114 3.814474 4.086438 2.683076 2.151431 42 H 2.709183 3.901615 6.121781 5.918183 7.111715 43 H 2.758788 3.476059 5.224980 5.381009 6.692871 26 27 28 29 30 26 C 0.000000 27 C 1.387092 0.000000 28 C 2.413165 1.402268 0.000000 29 C 2.791927 2.428922 1.403218 0.000000 30 C 2.418464 2.792702 2.413638 1.386179 0.000000 31 C 3.720023 2.452497 1.429911 2.454585 3.720995 32 H 12.534036 13.788140 14.025320 13.036888 11.707095 33 H 9.542506 10.892910 11.466900 10.789946 9.426182 34 H 8.985486 10.270454 10.652010 9.821408 8.472215 35 H 11.215367 12.248857 12.164158 11.020607 9.866728 36 H 6.253436 7.332199 7.333241 6.246401 4.943280 37 H 2.884518 4.216140 5.266443 5.304334 4.317977 38 H 1.082400 2.127443 3.385273 3.874161 3.407918 39 H 2.146313 1.082371 2.157591 3.409706 3.875064 40 H 3.874464 3.409384 2.158059 1.082545 2.145787 41 H 3.397434 3.874343 3.395356 2.142123 1.081659 42 H 8.301630 9.454942 9.581346 8.575385 7.289541 43 H 7.685712 8.937607 9.312792 8.517649 7.195950 31 32 33 34 35 31 C 0.000000 32 H 15.385904 0.000000 33 H 12.882457 4.169278 0.000000 34 H 12.040461 5.342023 4.032619 0.000000 35 H 13.376337 6.311755 7.487254 4.258787 0.000000 36 H 8.653241 6.845434 5.474745 4.529388 5.865832 37 H 6.597155 10.747820 7.286449 6.999376 10.088985 38 H 4.578047 12.521701 9.260698 8.901046 11.495417 39 H 2.674765 14.660290 11.595539 11.081785 13.217610 40 H 2.676971 13.388822 11.425323 10.335884 11.138464 41 H 4.593985 10.980900 9.021156 7.925681 9.003894 42 H 10.904511 4.607492 3.834668 4.581632 6.197107 43 H 10.686101 5.145082 2.750761 4.556960 7.281673 36 37 38 39 40 36 H 0.000000 37 H 5.536984 0.000000 38 H 6.601259 2.217178 0.000000 39 H 8.327208 4.654789 2.447468 0.000000 40 H 6.575427 6.327029 4.956665 4.303672 0.000000 41 H 4.150318 4.807736 4.303404 4.956709 2.471254 42 H 2.682289 7.098588 8.462644 10.376285 8.921981 43 H 3.296994 6.061186 7.635430 9.746596 9.057770 41 42 43 41 H 0.000000 42 H 6.574016 0.000000 43 H 6.708818 1.776361 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): 0.3066867 0.0580313 0.0548563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93887 -24.69549 -24.68684 -19.17392 -14.41646 Alpha occ. eigenvalues -- -14.36476 -14.35157 -14.33500 -14.31991 -10.30073 Alpha occ. eigenvalues -- -10.28716 -10.26920 -10.26799 -10.26541 -10.25968 Alpha occ. eigenvalues -- -10.25343 -10.25079 -10.24788 -10.24274 -10.23417 Alpha occ. eigenvalues -- -10.23161 -10.22970 -10.22316 -10.21865 -10.21744 Alpha occ. eigenvalues -- -10.21567 -10.21044 -10.19867 -10.18852 -10.16524 Alpha occ. eigenvalues -- -8.02404 -5.98634 -5.98265 -5.98105 -1.23125 Alpha occ. eigenvalues -- -1.21855 -1.09764 -1.08446 -1.01914 -0.93691 Alpha occ. eigenvalues -- -0.92397 -0.90454 -0.88381 -0.86411 -0.85703 Alpha occ. eigenvalues -- -0.85281 -0.82319 -0.79086 -0.78977 -0.76261 Alpha occ. eigenvalues -- -0.75316 -0.73620 -0.68850 -0.67924 -0.65084 Alpha occ. eigenvalues -- -0.64679 -0.63267 -0.62373 -0.62029 -0.60940 Alpha occ. eigenvalues -- -0.59745 -0.58559 -0.56791 -0.56208 -0.54709 Alpha occ. eigenvalues -- -0.53969 -0.53105 -0.52050 -0.51309 -0.50794 Alpha occ. eigenvalues -- -0.49757 -0.48538 -0.47890 -0.47653 -0.47189 Alpha occ. eigenvalues -- -0.46991 -0.46119 -0.45853 -0.45110 -0.44838 Alpha occ. eigenvalues -- -0.44312 -0.43905 -0.43545 -0.42951 -0.42705 Alpha occ. eigenvalues -- -0.42392 -0.40660 -0.40126 -0.39455 -0.39090 Alpha occ. eigenvalues -- -0.38887 -0.38198 -0.37717 -0.36414 -0.35937 Alpha occ. eigenvalues -- -0.34801 -0.34181 -0.34031 -0.33259 -0.32759 Alpha occ. eigenvalues -- -0.30812 -0.29816 -0.29570 -0.28526 -0.27605 Alpha occ. eigenvalues -- -0.26938 -0.25078 -0.20476 Alpha virt. eigenvalues -- -0.17388 -0.09542 -0.05066 -0.03860 -0.02489 Alpha virt. eigenvalues -- -0.02324 -0.01927 -0.01649 -0.00917 -0.00662 Alpha virt. eigenvalues -- 0.00124 0.00177 0.00751 0.00873 0.01103 Alpha virt. eigenvalues -- 0.01242 0.01936 0.02141 0.02413 0.02817 Alpha virt. eigenvalues -- 0.02946 0.03266 0.03560 0.03892 0.04305 Alpha virt. eigenvalues -- 0.04533 0.04922 0.05195 0.05696 0.05912 Alpha virt. eigenvalues -- 0.06158 0.06507 0.06551 0.06764 0.07222 Alpha virt. eigenvalues -- 0.07438 0.07696 0.08089 0.08266 0.08398 Alpha virt. eigenvalues -- 0.08727 0.09126 0.09536 0.09606 0.09997 Alpha virt. eigenvalues -- 0.10182 0.10346 0.10564 0.10650 0.11065 Alpha virt. eigenvalues -- 0.11257 0.11779 0.11967 0.12093 0.12241 Alpha virt. eigenvalues -- 0.12467 0.12547 0.12624 0.12876 0.13008 Alpha virt. eigenvalues -- 0.13117 0.13330 0.13442 0.13723 0.13869 Alpha virt. eigenvalues -- 0.14065 0.14073 0.14475 0.14715 0.14892 Alpha virt. eigenvalues -- 0.15179 0.15373 0.15529 0.15849 0.15996 Alpha virt. eigenvalues -- 0.16316 0.16477 0.16800 0.17206 0.17517 Alpha virt. eigenvalues -- 0.17639 0.18081 0.18217 0.18431 0.18506 Alpha virt. eigenvalues -- 0.18716 0.18901 0.19029 0.19476 0.19593 Alpha virt. eigenvalues -- 0.20022 0.20187 0.20338 0.20470 0.20890 Alpha virt. eigenvalues -- 0.21011 0.21495 0.21880 0.22071 0.22370 Alpha virt. eigenvalues -- 0.22606 0.22678 0.22857 0.23159 0.23299 Alpha virt. eigenvalues -- 0.23477 0.23959 0.24090 0.24148 0.24437 Alpha virt. eigenvalues -- 0.24840 0.24989 0.25107 0.25523 0.25669 Alpha virt. eigenvalues -- 0.25885 0.26081 0.26359 0.26456 0.26616 Alpha virt. eigenvalues -- 0.26964 0.27160 0.27367 0.27786 0.28141 Alpha virt. eigenvalues -- 0.28381 0.28584 0.28790 0.28949 0.29173 Alpha virt. eigenvalues -- 0.29787 0.29862 0.30103 0.30274 0.30479 Alpha virt. eigenvalues -- 0.30770 0.30964 0.31119 0.31364 0.31939 Alpha virt. eigenvalues -- 0.32260 0.32576 0.32851 0.33089 0.33615 Alpha virt. eigenvalues -- 0.33973 0.34313 0.34604 0.34956 0.35071 Alpha virt. eigenvalues -- 0.35353 0.35722 0.36158 0.36573 0.36747 Alpha virt. eigenvalues -- 0.36887 0.37288 0.37859 0.38164 0.38589 Alpha virt. eigenvalues -- 0.38868 0.39469 0.39840 0.40394 0.41009 Alpha virt. eigenvalues -- 0.41372 0.41517 0.41963 0.42516 0.43055 Alpha virt. eigenvalues -- 0.43401 0.43574 0.44108 0.44262 0.45296 Alpha virt. eigenvalues -- 0.45581 0.45704 0.46703 0.47169 0.47848 Alpha virt. eigenvalues -- 0.48420 0.49084 0.49669 0.50286 0.50623 Alpha virt. eigenvalues -- 0.51966 0.52132 0.52719 0.53148 0.53945 Alpha virt. eigenvalues -- 0.54206 0.54926 0.55790 0.56203 0.56815 Alpha virt. eigenvalues -- 0.57017 0.57333 0.58678 0.58994 0.59310 Alpha virt. eigenvalues -- 0.59659 0.60078 0.60108 0.60556 0.61090 Alpha virt. eigenvalues -- 0.61462 0.62000 0.62161 0.62520 0.62729 Alpha virt. eigenvalues -- 0.63000 0.63554 0.63857 0.64131 0.64459 Alpha virt. eigenvalues -- 0.64939 0.65812 0.66130 0.66576 0.67265 Alpha virt. eigenvalues -- 0.67309 0.67872 0.68369 0.68600 0.69175 Alpha virt. eigenvalues -- 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Alpha virt. eigenvalues -- 2.33759 2.34630 2.37361 2.38744 2.38970 Alpha virt. eigenvalues -- 2.41341 2.41688 2.42154 2.42995 2.43945 Alpha virt. eigenvalues -- 2.45105 2.45915 2.47831 2.50250 2.51970 Alpha virt. eigenvalues -- 2.56397 2.58014 2.58997 2.59098 2.59388 Alpha virt. eigenvalues -- 2.60343 2.60805 2.61478 2.62551 2.63038 Alpha virt. eigenvalues -- 2.64471 2.65993 2.66200 2.66705 2.66985 Alpha virt. eigenvalues -- 2.68103 2.68971 2.69143 2.70690 2.71032 Alpha virt. eigenvalues -- 2.71289 2.72369 2.73451 2.73527 2.75851 Alpha virt. eigenvalues -- 2.76352 2.76469 2.77777 2.78067 2.78576 Alpha virt. eigenvalues -- 2.79100 2.79528 2.80674 2.82492 2.82755 Alpha virt. eigenvalues -- 2.83685 2.84775 2.85212 2.86535 2.87219 Alpha virt. eigenvalues -- 2.88309 2.88394 2.89699 2.90806 2.91755 Alpha virt. eigenvalues -- 2.92109 2.92943 2.95084 2.96386 2.96543 Alpha virt. eigenvalues -- 2.96949 2.98688 2.99513 3.01358 3.01911 Alpha virt. eigenvalues -- 3.04211 3.06045 3.06211 3.07019 3.07598 Alpha virt. eigenvalues -- 3.09539 3.10398 3.11239 3.11542 3.12583 Alpha virt. eigenvalues -- 3.13359 3.14522 3.17870 3.18910 3.19114 Alpha virt. eigenvalues -- 3.19507 3.20405 3.23851 3.25559 3.26349 Alpha virt. eigenvalues -- 3.30715 3.33293 3.35435 3.38194 3.41664 Alpha virt. eigenvalues -- 3.42422 3.45296 3.46628 3.50377 3.51575 Alpha virt. eigenvalues -- 3.54022 3.56312 3.57024 3.60364 3.63586 Alpha virt. eigenvalues -- 3.66160 3.66643 3.67105 3.71366 3.74593 Alpha virt. eigenvalues -- 3.78412 3.80317 3.81068 3.82765 3.84369 Alpha virt. eigenvalues -- 3.85590 3.86632 3.89172 3.89668 3.91396 Alpha virt. eigenvalues -- 3.93508 3.95094 3.95458 3.96744 3.97074 Alpha virt. eigenvalues -- 3.98598 3.99988 4.01034 4.04040 4.05012 Alpha virt. eigenvalues -- 4.07936 4.10659 4.12240 4.13146 4.14105 Alpha virt. eigenvalues -- 4.17046 4.18964 4.23578 4.28055 4.42290 Alpha virt. eigenvalues -- 4.47091 4.55036 4.60289 4.64083 4.80291 Alpha virt. eigenvalues -- 4.81249 4.82962 4.85383 4.87159 5.07052 Alpha virt. eigenvalues -- 5.11508 5.19610 5.43084 5.44573 5.69391 Alpha virt. eigenvalues -- 6.34283 6.41221 6.45061 6.52333 6.69147 Alpha virt. eigenvalues -- 6.78815 8.01049 17.25096 17.48356 17.51589 Alpha virt. eigenvalues -- 23.50567 23.57231 23.69117 23.75638 23.79477 Alpha virt. eigenvalues -- 23.86365 23.87105 23.90706 23.92219 23.93547 Alpha virt. eigenvalues -- 23.94489 23.95135 23.97797 24.00101 24.04890 Alpha virt. eigenvalues -- 24.05751 24.08126 24.09037 24.14850 24.17068 Alpha virt. eigenvalues -- 24.44317 35.47195 35.53196 35.62223 35.67934 Alpha virt. eigenvalues -- 35.87677 49.95460 66.80011 66.84228 189.18860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.914736 -0.000244 -0.000672 0.086927 -0.088759 -0.001933 2 F -0.000244 9.179997 0.000454 -0.000067 0.002074 0.000185 3 F -0.000672 0.000454 9.113965 -0.002520 -0.002210 -0.000143 4 O 0.086927 -0.000067 -0.002520 7.919845 0.200698 0.003655 5 H -0.088759 0.002074 -0.002210 0.200698 0.567196 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-0.532623 0.844562 -0.932702 -0.901272 27 C -2.657060 -0.532623 11.816441 -1.099162 -2.085293 -0.517627 28 C 0.539041 0.844562 -1.099162 16.020648 0.092829 -0.026439 29 C -1.842992 -0.932702 -2.085293 0.092829 12.016422 -1.146370 30 C 0.542601 -0.901272 -0.517627 -0.026439 -1.146370 9.620617 31 C -2.069207 -1.704413 1.483690 -12.272460 -0.476526 -0.289312 32 H 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000001 33 H 0.000153 -0.000024 -0.000001 -0.000002 -0.000009 0.000009 34 H -0.001319 -0.000543 -0.000084 0.000039 0.000080 0.000809 35 H 0.000062 0.000013 0.000002 0.000001 -0.000015 -0.000035 36 H 0.063061 0.010186 0.005853 -0.000863 -0.039838 -0.028115 37 H -0.088082 -0.008611 0.044421 0.000636 -0.001970 -0.074848 38 H -0.038826 0.523714 0.012064 -0.005661 -0.049608 0.010700 39 H 0.069797 -0.034293 0.256573 0.002967 0.083345 0.011953 40 H 0.049249 0.029644 0.059069 -0.028759 0.290502 -0.030009 41 H -0.091586 -0.020981 -0.039625 -0.044174 0.067861 0.431047 42 H -0.000589 0.000316 -0.000262 -0.000073 -0.000333 -0.001571 43 H -0.002457 0.000497 0.000495 -0.000181 0.000165 -0.003745 31 32 33 34 35 36 1 S -0.019948 0.000145 0.001950 0.016809 -0.000000 0.023536 2 F -0.000000 -0.000122 -0.000078 -0.025421 -0.006177 -0.000320 3 F -0.000000 -0.000076 -0.000095 0.001010 0.004245 0.015012 4 O 0.000002 -0.000212 -0.003054 0.012079 -0.000361 0.024412 5 H -0.000001 0.000269 -0.000565 -0.044346 -0.000220 0.010204 6 N -0.000000 -0.072528 -0.054447 0.002651 -0.000187 -0.000893 7 N 0.000000 -0.079659 0.008557 0.003878 0.001874 -0.000486 8 N -0.000000 0.014148 -0.091380 0.016986 -0.000590 -0.004982 9 N -0.003318 -0.000003 -0.000347 0.000930 0.000061 -0.068669 10 N -0.811723 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.441129 0.026128 0.009657 0.000282 0.001014 12 C 0.000000 0.020965 0.426970 -0.015026 0.000222 -0.002976 13 C 0.000066 0.011549 0.001063 -0.091160 -0.002298 -0.029983 14 C -0.000349 -0.005661 0.009494 -0.114245 -0.010528 -0.227302 15 C -0.000242 0.001663 0.019316 -0.187429 -0.007020 -0.062447 16 C 0.000040 0.000111 -0.012074 0.468168 -0.095429 -0.027253 17 C 0.000002 -0.006428 -0.013012 0.003952 -0.275608 -0.026864 18 C 0.000000 -0.004463 0.000995 -0.081281 0.586953 0.009887 19 C 0.000001 0.005703 -0.004456 0.062339 -0.131408 0.122703 20 C 0.000006 -0.004363 0.010028 0.091396 0.151099 0.178607 21 C -0.003034 0.001049 0.010567 0.059916 -0.003613 0.246670 22 C 0.041919 0.000734 0.001547 0.039320 -0.003989 0.081757 23 C -0.017641 0.000030 -0.002388 0.003987 0.000038 -0.034047 24 C 0.351272 0.000042 0.001169 -0.010853 -0.000237 -0.064902 25 C -2.069207 0.000001 0.000153 -0.001319 0.000062 0.063061 26 C -1.704413 0.000001 -0.000024 -0.000543 0.000013 0.010186 27 C 1.483690 -0.000000 -0.000001 -0.000084 0.000002 0.005853 28 C -12.272460 0.000000 -0.000002 0.000039 0.000001 -0.000863 29 C -0.476526 0.000000 -0.000009 0.000080 -0.000015 -0.039838 30 C -0.289312 0.000001 0.000009 0.000809 -0.000035 -0.028115 31 C 23.711147 0.000000 0.000000 0.000002 -0.000000 -0.000998 32 H 0.000000 0.477478 0.000498 -0.000445 -0.000210 0.000226 33 H 0.000000 0.000498 0.474902 -0.002646 -0.000002 -0.000316 34 H 0.000002 -0.000445 -0.002646 0.594417 -0.001975 -0.007742 35 H -0.000000 -0.000210 -0.000002 -0.001975 0.568308 0.000165 36 H -0.000998 0.000226 -0.000316 -0.007742 0.000165 0.571923 37 H 0.003590 -0.000000 -0.000217 0.000704 -0.000002 0.000458 38 H 0.037109 0.000000 0.000017 -0.000071 0.000000 -0.000203 39 H -0.128185 -0.000000 -0.000000 -0.000000 -0.000000 0.000014 40 H -0.089164 -0.000000 0.000000 -0.000004 0.000000 0.000973 41 H 0.038070 0.000000 0.000004 0.000105 -0.000019 -0.011635 42 H 0.000014 -0.000740 0.001917 0.007408 -0.001010 -0.031057 43 H -0.000001 0.000454 -0.008753 -0.004635 0.000257 -0.002047 37 38 39 40 41 42 1 S -0.251979 0.051874 -0.001714 -0.000923 0.008749 -0.011350 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000085 3 F -0.000003 0.000004 -0.000000 0.000001 0.000027 -0.025634 4 O -0.000582 0.000046 0.000001 -0.000000 0.000067 0.002309 5 H -0.002789 0.000457 -0.000000 0.000012 -0.000139 -0.004995 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008266 7 N 0.000040 -0.000004 0.000000 0.000000 -0.000012 0.007454 8 N 0.000207 -0.000033 0.000000 -0.000003 0.000156 -0.043366 9 N -0.010613 0.004522 -0.000090 -0.000583 0.009046 -0.007075 10 N 0.000018 -0.000501 0.001455 0.001373 -0.000667 -0.000000 11 C 0.000030 0.000000 -0.000000 -0.000000 0.000003 0.004073 12 C -0.000045 -0.000008 0.000000 -0.000000 0.000009 -0.015930 13 C -0.007374 0.001551 -0.000041 0.000058 0.000098 0.275088 14 C 0.007338 -0.004426 0.000400 0.000847 -0.008658 -0.046814 15 C -0.009184 0.000913 -0.000019 0.000351 -0.007590 -0.147908 16 C 0.004912 -0.000703 0.000011 0.000029 -0.000951 -0.003318 17 C 0.001165 -0.000149 0.000002 0.000023 -0.000912 0.015923 18 C -0.000171 0.000024 -0.000001 -0.000015 0.000092 -0.007663 19 C 0.000640 -0.000191 0.000007 -0.000164 0.002879 0.010550 20 C 0.000646 -0.000071 -0.000004 -0.000334 0.004541 0.000278 21 C 0.005369 0.004044 -0.000092 0.002401 -0.006401 0.181203 22 C 0.180635 -0.088419 0.008132 0.003309 -0.015558 0.121273 23 C 0.648839 -0.070852 0.016548 0.005358 0.004802 0.002183 24 C -0.262408 0.002181 0.004668 0.002246 0.022407 0.017748 25 C -0.088082 -0.038826 0.069797 0.049249 -0.091586 -0.000589 26 C -0.008611 0.523714 -0.034293 0.029644 -0.020981 0.000316 27 C 0.044421 0.012064 0.256573 0.059069 -0.039625 -0.000262 28 C 0.000636 -0.005661 0.002967 -0.028759 -0.044174 -0.000073 29 C -0.001970 -0.049608 0.083345 0.290502 0.067861 -0.000333 30 C -0.074848 0.010700 0.011953 -0.030009 0.431047 -0.001571 31 C 0.003590 0.037109 -0.128185 -0.089164 0.038070 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000740 33 H -0.000217 0.000017 -0.000000 0.000000 0.000004 0.001917 34 H 0.000704 -0.000071 -0.000000 -0.000004 0.000105 0.007408 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001010 36 H 0.000458 -0.000203 0.000014 0.000973 -0.011635 -0.031057 37 H 0.450872 -0.036045 0.005652 -0.000467 0.002321 0.000092 38 H -0.036045 0.597037 -0.037545 0.003958 -0.007586 -0.000032 39 H 0.005652 -0.037545 0.498684 -0.004113 0.003713 0.000000 40 H -0.000467 0.003958 -0.004113 0.493716 -0.026863 -0.000020 41 H 0.002321 -0.007586 0.003713 -0.026863 0.499091 0.000574 42 H 0.000092 -0.000032 0.000000 -0.000020 0.000574 0.475075 43 H -0.000015 0.000193 -0.000006 0.000042 -0.000747 -0.029363 43 1 S -0.040425 2 F 0.000013 3 F 0.008953 4 O 0.003451 5 H 0.004360 6 N -0.000066 7 N -0.009653 8 N -0.014532 9 N 0.004955 10 N 0.000000 11 C -0.006377 12 C 0.000178 13 C 0.503221 14 C 0.117342 15 C -0.014946 16 C 0.035027 17 C 0.026302 18 C -0.003318 19 C -0.024179 20 C -0.103275 21 C -0.125138 22 C -0.084617 23 C 0.046585 24 C -0.054014 25 C -0.002457 26 C 0.000497 27 C 0.000495 28 C -0.000181 29 C 0.000165 30 C -0.003745 31 C -0.000001 32 H 0.000454 33 H -0.008753 34 H -0.004635 35 H 0.000257 36 H -0.002047 37 H -0.000015 38 H 0.000193 39 H -0.000006 40 H 0.000042 41 H -0.000747 42 H -0.029363 43 H 0.514908 Mulliken charges: 1 1 S -0.448745 2 F -0.184284 3 F -0.116249 4 O -0.170593 5 H 0.250092 6 N -0.212229 7 N -0.118917 8 N 0.115673 9 N 0.276579 10 N -0.216669 11 C -0.112276 12 C 0.032859 13 C -0.655336 14 C 0.790028 15 C 1.383540 16 C -0.115087 17 C -0.566362 18 C -0.005870 19 C -0.271874 20 C -1.128876 21 C -0.468688 22 C 0.180366 23 C 0.753273 24 C -0.912041 25 C 0.871055 26 C -0.595576 27 C -0.744667 28 C 2.139726 29 C -0.509129 30 C -0.252397 31 C -1.780410 32 H 0.198710 33 H 0.198582 34 H 0.192585 35 H 0.227353 36 H 0.307268 37 H 0.396822 38 H 0.090525 39 H 0.242180 40 H 0.238258 41 H 0.188440 42 H 0.247275 43 H 0.265090 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.448745 2 F -0.184284 3 F -0.116249 4 O 0.079498 6 N -0.212229 7 N -0.118917 8 N 0.115673 9 N 0.276579 10 N -0.216669 11 C 0.086434 12 C 0.231440 13 C -0.142971 14 C 0.790028 15 C 1.383540 16 C 0.077498 17 C -0.566362 18 C 0.221482 19 C -0.271874 20 C -1.128876 21 C -0.161420 22 C 0.180366 23 C 1.150095 24 C -0.912041 25 C 0.871055 26 C -0.505052 27 C -0.502487 28 C 2.139726 29 C -0.270871 30 C -0.063958 31 C -1.780410 Electronic spatial extent (au): = 102047.5811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4481 Y= -10.9826 Z= 8.6543 Tot= 13.9898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.3209 YY= -351.1782 ZZ= -160.0298 XY= -10.7690 XZ= 41.1866 YZ= -27.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1887 YY= -117.6685 ZZ= 73.4798 XY= -10.7690 XZ= 41.1866 YZ= -27.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.8173 YYY= -6209.5377 ZZZ= -5011.8449 XYY= -598.4553 XXY= -1450.1813 XXZ= -1178.3450 XZZ= 87.8716 YZZ= -2194.0773 YYZ= -2079.6299 XYZ= 199.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8218.9681 YYYY= -88712.3886 ZZZZ= -110684.9986 XXXY= -8595.3746 XXXZ= -5532.2950 YYYX= -11369.6462 YYYZ= -39564.5614 ZZZX= -818.3830 ZZZY= -51029.5069 XXYY= -12956.2954 XXZZ= -12721.4318 YYZZ= -35516.5590 XXYZ= -9275.3401 YYXZ= -1154.8489 ZZXY= 67.9870 N-N= 2.788389281604D+03 E-N=-9.689033082351D+03 KE= 1.749255590342D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=chloroform)\\gaussian input\\0,1\S,2.104296253,5.3372842 742,7.7107780575\F,-0.4173656238,7.4511236427,1.4546162445\F,2.9426398 736,10.1800286521,4.7867454611\O,2.6927795439,5.9188677682,5.020736232 5\H,1.7577063276,5.7224155027,4.8839060099\N,5.3047743379,6.0457548874 ,1.6630806645\N,4.9582138868,8.1134979724,2.5102667592\N,4.780596399,7 .167072417,3.4738002527\N,1.8718082164,7.7231100107,8.7471428415\N,-0. 0345843684,9.1464508878,15.9845130158\C,5.2686196332,7.3921076795,1.44 88330113\C,4.9913267871,5.9428443864,2.9428264508\C,4.4080272207,7.532 2920909,4.8265328749\C,2.8887716412,7.3221208228,5.1141422362\C,1.9899 801556,8.1130934397,4.0962308894\C,1.1520994002,7.4215369539,3.2119432 965\C,0.3906178604,8.1451143001,2.30848198\C,0.3814664016,9.5381575098 ,2.2814188466\C,1.2352293813,10.2175721092,3.1358277724\C,2.0202241939 ,9.5058743946,3.996080257\C,2.5423641516,7.8343723337,6.4637530057\C,2 .1726498772,7.1182294588,7.5838540911\C,1.6821532161,5.5028153528,9.33 86798605\C,1.6063355249,6.8537988792,9.7288713366\C,1.2552913734,7.329 4740034,11.080195302\C,1.1019487151,6.4382501502,12.1530633825\C,0.770 3245693,6.9016831851,13.4176893046\C,0.5855136063,8.2753993549,13.6300 684166\C,0.7379707862,9.1756003938,12.5645092458\C,1.0706161247,8.7027 919955,11.3046311878\C,0.2426731944,8.7573192489,14.9319357838\H,5.481 3904243,7.8481355273,0.4939560295\H,4.9076074197,5.0334698425,3.515762 1127\H,1.109038165,6.3419091564,3.1680970166\H,-0.3256627358,10.044977 8817,1.629856244\H,2.5746838608,8.9085699343,6.6002235466\H,1.49917158 23,4.6275753311,9.9430595193\H,1.2468094941,5.3744662347,12.0153394465 \H,0.6562132089,6.2069648298,14.2398038524\H,0.5953533431,10.236101035 4,12.7285306635\H,1.1881597317,9.3949041561,10.481740312\H,4.680468097 ,8.5731797979,4.972998248\H,4.9666977487,6.9096922144,5.5264789375\\Ve rsion=ES64L-G16RevA.03\HF=-1755.1239274\RMSD=6.413e-09\RMSF=6.500e-06\ Dipole=0.1763155,-4.3208904,3.4048574\Quadrupole=32.8532472,-87.483682 6,54.6304354,-8.0064508,30.6212529,-20.412948\PG=C01 [X(C21H13F2N5O1S1 )]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 18 hours 47 minutes 43.4 seconds. Elapsed time: 0 days 4 hours 42 minutes 13.4 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 04:57:52 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-28448.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.104296253,5.3372842742,7.7107780575 F,0,-0.4173656238,7.4511236427,1.4546162445 F,0,2.9426398736,10.1800286521,4.7867454611 O,0,2.6927795439,5.9188677682,5.0207362325 H,0,1.7577063276,5.7224155027,4.8839060099 N,0,5.3047743379,6.0457548874,1.6630806645 N,0,4.9582138868,8.1134979724,2.5102667592 N,0,4.780596399,7.167072417,3.4738002527 N,0,1.8718082164,7.7231100107,8.7471428415 N,0,-0.0345843684,9.1464508878,15.9845130158 C,0,5.2686196332,7.3921076795,1.4488330113 C,0,4.9913267871,5.9428443864,2.9428264508 C,0,4.4080272207,7.5322920909,4.8265328749 C,0,2.8887716412,7.3221208228,5.1141422362 C,0,1.9899801556,8.1130934397,4.0962308894 C,0,1.1520994002,7.4215369539,3.2119432965 C,0,0.3906178604,8.1451143001,2.30848198 C,0,0.3814664016,9.5381575098,2.2814188466 C,0,1.2352293813,10.2175721092,3.1358277724 C,0,2.0202241939,9.5058743946,3.996080257 C,0,2.5423641516,7.8343723337,6.4637530057 C,0,2.1726498772,7.1182294588,7.5838540911 C,0,1.6821532161,5.5028153528,9.3386798605 C,0,1.6063355249,6.8537988792,9.7288713366 C,0,1.2552913734,7.3294740034,11.080195302 C,0,1.1019487151,6.4382501502,12.1530633825 C,0,0.7703245693,6.9016831851,13.4176893046 C,0,0.5855136063,8.2753993549,13.6300684166 C,0,0.7379707862,9.1756003938,12.5645092458 C,0,1.0706161247,8.7027919955,11.3046311878 C,0,0.2426731944,8.7573192489,14.9319357838 H,0,5.4813904243,7.8481355273,0.4939560295 H,0,4.9076074197,5.0334698425,3.5157621127 H,0,1.109038165,6.3419091564,3.1680970166 H,0,-0.3256627358,10.0449778817,1.629856244 H,0,2.5746838608,8.9085699343,6.6002235466 H,0,1.4991715823,4.6275753311,9.9430595193 H,0,1.2468094941,5.3744662347,12.0153394465 H,0,0.6562132089,6.2069648298,14.2398038524 H,0,0.5953533431,10.2361010354,12.7285306635 H,0,1.1881597317,9.3949041561,10.481740312 H,0,4.680468097,8.5731797979,4.972998248 H,0,4.9666977487,6.9096922144,5.5264789375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7868 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6899 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3651 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3894 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9652 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4199 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3638 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3216 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3622 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3204 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.351 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4499 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3452 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3379 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1559 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5605 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0907 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5715 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4845 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3967 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3855 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3933 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3858 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0869 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3648 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3799 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0833 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4082 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0793 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.475 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4032 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4037 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3871 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0824 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4023 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0824 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4032 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3862 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0825 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8742 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.1314 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8684 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.6899 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3446 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.2273 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4247 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7527 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7914 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4257 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7816 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3055 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7787 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9158 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.8439 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6282 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8645 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.3966 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.6692 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.3963 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.795 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0771 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.629 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.6945 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.3814 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.3634 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1661 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.4098 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.3861 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8521 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.8404 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.234 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.883 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4873 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.5754 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.3029 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.8227 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8045 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.1625 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.2204 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.1768 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.5546 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.4172 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7256 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.8564 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2223 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.8166 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9038 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9833 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1572 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8574 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.1635 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.6603 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.1727 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4452 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5576 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9972 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.732 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8184 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4479 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7946 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2153 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.99 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9428 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9773 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0799 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8304 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.94 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2296 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7027 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.3448 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.9523 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9765 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.993 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3914 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8852 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.023 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.5397 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -160.6635 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.3508 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 79.85 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1558 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7425 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.1665 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.9384 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0308 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.4171 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.079 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6732 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1314 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.9687 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.4521 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.648 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.9446 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.1063 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.584 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.3058 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.6433 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 41.1656 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6707 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.728 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6664 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9855 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.1827 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.3814 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.4977 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.3376 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.0982 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.018 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.9771 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.5413 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.3425 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.6833 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3811 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 115.5704 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1274 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -123.9352 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.367 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.065 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.5768 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.0622 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.296 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.6001 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -52.0417 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.7688 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.9422 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.9577 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.8689 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.6196 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -178.9333 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.1388 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.3084 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9009 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.7973 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.927 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7711 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4427 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.5109 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.2971 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.7492 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9468 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.9743 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5652 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.8348 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.6452 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3247 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.7074 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.3227 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3566 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6706 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1142 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1998 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.6793 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.252 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 7.0483 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.0204 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9395 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.525 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1288 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4067 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8836 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0218 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1834 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9548 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0011 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8682 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5452 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3219 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0748 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9565 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7926 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1761 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0209 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9958 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9896 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0272 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1094 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9704 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8738 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0128 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 2.104296 5.337284 7.710778 2 9 0 -0.417366 7.451124 1.454616 3 9 0 2.942640 10.180029 4.786745 4 8 0 2.692780 5.918868 5.020736 5 1 0 1.757706 5.722416 4.883906 6 7 0 5.304774 6.045755 1.663081 7 7 0 4.958214 8.113498 2.510267 8 7 0 4.780596 7.167072 3.473800 9 7 0 1.871808 7.723110 8.747143 10 7 0 -0.034584 9.146451 15.984513 11 6 0 5.268620 7.392108 1.448833 12 6 0 4.991327 5.942844 2.942826 13 6 0 4.408027 7.532292 4.826533 14 6 0 2.888772 7.322121 5.114142 15 6 0 1.989980 8.113093 4.096231 16 6 0 1.152099 7.421537 3.211943 17 6 0 0.390618 8.145114 2.308482 18 6 0 0.381466 9.538158 2.281419 19 6 0 1.235229 10.217572 3.135828 20 6 0 2.020224 9.505874 3.996080 21 6 0 2.542364 7.834372 6.463753 22 6 0 2.172650 7.118229 7.583854 23 6 0 1.682153 5.502815 9.338680 24 6 0 1.606336 6.853799 9.728871 25 6 0 1.255291 7.329474 11.080195 26 6 0 1.101949 6.438250 12.153063 27 6 0 0.770325 6.901683 13.417689 28 6 0 0.585514 8.275399 13.630068 29 6 0 0.737971 9.175600 12.564509 30 6 0 1.070616 8.702792 11.304631 31 6 0 0.242673 8.757319 14.931936 32 1 0 5.481390 7.848136 0.493956 33 1 0 4.907607 5.033470 3.515762 34 1 0 1.109038 6.341909 3.168097 35 1 0 -0.325663 10.044978 1.629856 36 1 0 2.574684 8.908570 6.600224 37 1 0 1.499172 4.627575 9.943060 38 1 0 1.246809 5.374466 12.015339 39 1 0 0.656213 6.206965 14.239804 40 1 0 0.595353 10.236101 12.728531 41 1 0 1.188160 9.394904 10.481740 42 1 0 4.680468 8.573180 4.972998 43 1 0 4.966698 6.909692 5.526479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068710 0.000000 3 F 5.718825 5.462568 0.000000 4 O 2.814405 4.973733 4.274889 0.000000 5 H 2.873962 4.413547 4.613439 0.965235 0.000000 6 N 6.878927 5.895880 5.694662 4.255875 4.802078 7 N 6.549620 5.518151 3.676336 4.031259 4.647008 8 N 5.335043 5.583601 3.765609 2.882708 3.635010 9 N 2.611564 7.648218 4.782037 4.220828 4.352057 10 N 9.356241 14.633474 11.632805 11.749902 11.754140 11 C 7.310759 5.686294 4.931972 4.643693 5.187881 12 C 5.606693 5.808927 5.054788 3.098645 3.777920 13 C 4.294660 5.887345 3.026459 2.362822 3.209851 14 C 3.361175 4.933489 2.877104 1.419950 1.972657 15 C 4.558852 3.634783 2.378359 2.482592 2.527790 16 C 5.048792 2.356331 3.646274 2.811306 2.459519 17 C 6.324983 1.365118 4.098229 4.196718 3.790938 18 C 7.077671 2.382739 3.639817 5.093652 4.819426 19 C 6.745566 3.634664 2.375329 4.914895 4.851308 20 C 5.584191 4.077117 1.389419 3.790629 3.895088 21 C 2.825318 5.830809 2.911130 2.402932 2.751721 22 C 1.786770 6.662324 4.217975 2.877252 3.067604 23 C 1.689873 8.388226 6.647199 4.454111 4.460823 24 C 2.573030 8.539055 6.105254 4.921483 4.977613 25 C 4.005322 9.770586 7.111984 6.385392 6.420986 26 C 4.685160 10.853156 8.464732 7.326022 7.333695 27 C 6.065943 12.034434 9.484708 8.670097 8.671277 28 C 6.780650 12.244461 9.348156 9.171391 9.186246 29 C 6.337052 11.302139 8.146352 8.446070 8.482689 30 C 5.030996 10.040097 6.940428 7.061798 7.111993 31 C 8.204109 13.556546 10.594282 10.596778 10.605134 32 H 8.354140 5.989642 5.505545 5.655985 6.136462 33 H 5.054603 6.200702 5.653633 2.820344 3.502619 34 H 4.757705 2.548780 4.551184 2.473757 1.936116 35 H 8.065029 2.601384 4.545986 6.134643 5.797742 36 H 3.769440 6.128114 2.245151 3.383348 3.710091 37 H 2.419286 9.148727 7.713684 5.226988 5.182716 38 H 4.389295 10.890861 8.844311 7.163217 7.158172 39 H 6.743995 12.890366 10.505870 9.445730 9.432969 40 H 7.173085 11.656880 8.281597 9.080077 9.124832 41 H 4.998181 9.372564 6.010623 6.645997 6.719174 42 H 4.960153 6.294913 2.374174 3.316407 4.083789 43 H 3.928991 6.772101 3.916518 2.531445 3.481401 6 7 8 9 10 6 N 0.000000 7 N 2.261281 0.000000 8 N 2.193358 1.362228 0.000000 9 N 8.048771 6.969715 6.048005 0.000000 10 N 15.595720 14.406607 13.550714 7.618383 0.000000 11 C 1.363772 1.320378 2.095066 8.056874 15.572016 12 C 1.321586 2.213581 1.350953 6.825748 14.339054 13 C 3.608515 2.450631 1.449855 4.673329 12.117872 14 C 4.401818 3.418923 2.508737 3.793903 11.403471 15 C 4.602387 3.365367 3.011630 4.668729 12.103633 16 C 4.640739 3.931624 3.646822 5.589934 12.943032 17 C 5.382638 4.572160 4.646121 6.620300 13.719231 18 C 6.067799 4.798817 5.137720 6.879034 13.715004 19 C 6.011176 4.321929 4.689286 6.173689 12.955634 20 C 5.310705 3.574652 3.655465 5.076699 12.168564 21 C 5.820354 4.641583 3.794047 2.382413 9.950230 22 C 6.783507 5.872922 4.867886 1.345224 8.919453 23 C 8.504880 8.010959 6.838634 2.305557 7.771124 24 C 8.910015 8.057927 7.021395 1.337897 6.861627 25 C 10.330939 9.368565 8.385189 2.445031 5.386791 26 C 11.307411 10.519542 9.454800 3.720732 4.827636 27 C 12.627932 11.746437 10.725374 4.868471 3.503633 28 C 13.055709 11.949758 11.044315 5.079620 2.585858 29 C 12.226724 10.955652 10.149778 4.238821 3.506297 30 C 10.860361 9.633355 8.800244 2.853495 4.829037 31 C 14.458214 13.302206 12.426202 6.478837 1.155947 32 H 2.155602 2.099914 3.135990 9.008874 16.494513 33 H 2.148230 3.240394 2.137792 6.619485 14.028957 34 H 4.467324 4.288056 3.775538 5.797869 13.169428 35 H 6.906280 5.694303 6.144620 7.802289 14.385696 36 H 6.326491 4.800115 4.203973 2.551198 9.743190 37 H 9.222358 8.908594 7.685578 3.339373 7.698818 38 H 11.139433 10.565189 9.415890 4.072820 5.623538 39 H 13.409291 12.638201 11.568888 5.826293 3.487376 40 H 12.735063 11.311627 10.610619 4.878105 3.490785 41 H 10.292331 8.910651 8.184135 2.504216 5.642459 42 H 4.211079 2.520614 2.057853 4.780728 11.992240 43 H 3.973227 3.247577 2.077106 4.540117 11.806201 11 12 13 14 15 11 C 0.000000 12 C 2.099827 0.000000 13 C 3.488428 2.532772 0.000000 14 C 4.370705 3.322312 1.560458 0.000000 15 C 4.275279 3.879227 2.591838 1.571498 0.000000 16 C 4.478299 4.122939 3.635964 2.577649 1.400807 17 C 5.010081 5.139933 4.780765 3.845754 2.398965 18 C 5.402129 5.883413 5.168587 4.384258 2.812769 19 C 5.205520 5.693752 4.487300 3.877057 2.433280 20 C 4.637731 4.757308 3.207223 2.602540 1.396705 21 C 5.725163 4.687453 2.500488 1.484537 2.447034 22 C 6.877392 5.555682 3.573679 2.579511 3.631341 23 C 8.870279 7.214651 5.648773 4.755262 5.864434 24 C 9.069792 7.637958 5.687069 4.812452 5.784431 25 C 10.434264 9.060766 7.006367 6.185637 7.066087 26 C 11.526124 10.010053 8.112036 7.315762 8.276850 27 C 12.795651 11.333975 9.350856 8.579830 9.478642 28 C 13.080297 11.792758 9.626321 8.873260 9.638098 29 C 12.135316 11.005386 8.720439 7.973036 8.626018 30 C 10.792492 9.638935 7.380660 6.598037 7.290680 31 C 14.453996 13.198853 10.998638 10.268919 10.994572 32 H 1.079362 3.141220 4.474717 5.323954 5.023598 33 H 3.156849 1.078066 2.865626 3.445060 4.281772 34 H 4.621786 3.909241 3.879530 2.813425 2.185082 35 H 6.194069 6.842643 6.240204 5.466881 3.895816 36 H 6.007809 5.292659 2.898494 2.196340 2.691587 37 H 9.695528 7.932739 6.563358 5.701755 6.824598 38 H 11.484637 9.831325 8.144228 7.356352 8.412173 39 H 13.648729 12.103085 10.219700 9.460739 10.406937 40 H 12.536319 11.554940 9.180884 8.469354 8.998263 41 H 10.112110 9.122281 6.768917 5.999968 6.562064 42 H 3.763056 3.337199 1.085874 2.189805 2.866902 43 H 4.117169 2.758743 1.090719 2.158216 3.514916 16 17 18 19 20 16 C 0.000000 17 C 1.385518 0.000000 18 C 2.437177 1.393336 0.000000 19 C 2.798306 2.385991 1.385832 0.000000 20 C 2.390183 2.712061 2.372052 1.364831 0.000000 21 C 3.560553 4.689654 5.006424 4.296898 3.025881 22 C 4.499680 5.662127 6.097558 5.501783 4.312332 23 C 6.441999 7.620596 8.232904 7.804104 6.684470 24 C 6.557363 7.629393 8.010658 7.410865 6.330063 25 C 7.869467 8.851886 9.113743 8.453076 7.450270 26 C 8.995165 10.016744 10.371976 9.778117 8.762986 27 C 10.226106 11.185025 11.450709 10.813322 9.854480 28 C 10.468402 11.324013 11.420510 10.692205 9.817647 29 C 9.524638 10.313518 10.295654 9.499106 8.670134 30 C 8.193891 9.039032 9.087966 8.309693 7.413610 31 C 11.830875 12.639156 12.675352 11.927517 11.104637 32 H 5.129542 5.412639 5.662192 5.533859 5.195445 33 H 4.460831 5.616320 6.503981 6.364403 5.345100 34 H 1.081375 2.122879 3.395815 3.877851 3.395069 35 H 3.401356 2.140811 1.086937 2.175804 3.375327 36 H 3.964273 4.875659 4.884532 3.938231 2.728692 37 H 7.296205 8.478723 9.168632 8.812272 7.709466 38 H 9.038764 10.130777 10.622352 10.114422 9.054017 39 H 11.105620 12.090633 12.416735 11.820259 10.847912 40 H 9.939677 10.629749 10.472584 9.614038 8.878017 41 H 7.532956 8.306636 8.241150 7.391984 6.539758 42 H 4.108160 5.068106 5.163061 4.236613 2.983485 43 H 4.491127 5.729073 6.201902 5.530022 4.214735 21 22 23 24 25 21 C 0.000000 22 C 1.379919 0.000000 23 C 3.800174 2.435069 0.000000 24 C 3.535346 2.234219 1.408245 0.000000 25 C 4.819027 3.620852 2.559642 1.474983 0.000000 26 C 6.032595 4.741988 3.021991 2.510736 1.403154 27 C 7.236523 6.003919 4.407559 3.782669 2.425299 28 C 7.441764 6.357260 5.225501 4.275788 2.800934 29 C 6.501842 5.576559 4.978635 3.766386 2.424663 30 C 5.133644 4.191599 3.805101 2.487728 1.403737 31 C 8.823295 7.772112 6.629360 5.705685 4.230844 32 H 6.654062 7.857937 9.907768 10.064215 11.410407 33 H 4.704262 5.326874 6.673096 7.267374 8.708140 34 H 3.891429 4.607912 6.253689 6.599477 7.974834 35 H 6.039778 7.089253 9.169980 8.916854 9.959030 36 H 1.083314 2.081941 4.460372 3.866293 4.929958 37 H 4.845345 3.496109 1.079260 2.239069 2.941566 38 H 6.208841 4.851387 2.714867 2.746929 2.167169 39 H 8.165353 6.887064 5.056619 4.655066 3.406178 40 H 6.986171 6.219058 5.922518 4.632495 3.406025 41 H 4.518114 3.814474 4.086438 2.683076 2.151431 42 H 2.709183 3.901615 6.121781 5.918183 7.111715 43 H 2.758788 3.476059 5.224980 5.381009 6.692871 26 27 28 29 30 26 C 0.000000 27 C 1.387092 0.000000 28 C 2.413165 1.402268 0.000000 29 C 2.791927 2.428922 1.403218 0.000000 30 C 2.418464 2.792702 2.413638 1.386179 0.000000 31 C 3.720023 2.452497 1.429911 2.454585 3.720995 32 H 12.534036 13.788140 14.025320 13.036888 11.707095 33 H 9.542506 10.892910 11.466900 10.789946 9.426182 34 H 8.985486 10.270454 10.652010 9.821408 8.472215 35 H 11.215367 12.248857 12.164158 11.020607 9.866728 36 H 6.253436 7.332199 7.333241 6.246401 4.943280 37 H 2.884518 4.216140 5.266443 5.304334 4.317977 38 H 1.082400 2.127443 3.385273 3.874161 3.407918 39 H 2.146313 1.082371 2.157591 3.409706 3.875064 40 H 3.874464 3.409384 2.158059 1.082545 2.145787 41 H 3.397434 3.874343 3.395356 2.142123 1.081659 42 H 8.301630 9.454942 9.581346 8.575385 7.289541 43 H 7.685712 8.937607 9.312792 8.517649 7.195950 31 32 33 34 35 31 C 0.000000 32 H 15.385904 0.000000 33 H 12.882457 4.169278 0.000000 34 H 12.040461 5.342023 4.032619 0.000000 35 H 13.376337 6.311755 7.487254 4.258787 0.000000 36 H 8.653241 6.845434 5.474745 4.529388 5.865832 37 H 6.597155 10.747820 7.286449 6.999376 10.088985 38 H 4.578047 12.521701 9.260698 8.901046 11.495417 39 H 2.674765 14.660290 11.595539 11.081785 13.217610 40 H 2.676971 13.388822 11.425323 10.335884 11.138464 41 H 4.593985 10.980900 9.021156 7.925681 9.003894 42 H 10.904511 4.607492 3.834668 4.581632 6.197107 43 H 10.686101 5.145082 2.750761 4.556960 7.281673 36 37 38 39 40 36 H 0.000000 37 H 5.536984 0.000000 38 H 6.601259 2.217178 0.000000 39 H 8.327208 4.654789 2.447468 0.000000 40 H 6.575427 6.327029 4.956665 4.303672 0.000000 41 H 4.150318 4.807736 4.303404 4.956709 2.471254 42 H 2.682289 7.098588 8.462644 10.376285 8.921981 43 H 3.296994 6.061186 7.635430 9.746596 9.057770 41 42 43 41 H 0.000000 42 H 6.574016 0.000000 43 H 6.708818 1.776361 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): 0.3066867 0.0580313 0.0548563 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 2788.3892816042 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.70D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-28448.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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 949 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2914 544. Error on total polarization charges = 0.01970 SCF Done: E(RB3LYP) = -1755.12392738 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 753 NBasis= 759 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 753 NOA= 108 NOB= 108 NVA= 645 NVB= 645 **** Warning!!: The largest alpha MO coefficient is 0.13473725D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30883120D-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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 2.80D+03 2.77D+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= 8.18D+02 5.02D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 9.67D+00 3.38D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.58D-02 2.26D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.25D-04 1.10D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.03D-07 6.15D-05. 83 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 7.81D-10 2.39D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.19D-12 8.93D-08. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 4.71D-14 1.32D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 1.19D-13 3.04D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 1.23D-13 2.28D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 1.09D-13 2.15D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 1.41D-13 2.27D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 6.38D-14 1.45D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 2.96D-14 1.31D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 1.17D-14 6.76D-09. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 9.22D-14 1.96D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 3.16D-14 1.06D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 1.27D-14 8.01D-09. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 7.05D-14 1.68D-08. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 4.27D-14 1.27D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 4.36D-14 1.34D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 5.03D-14 1.12D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 4.39D-14 1.62D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 5.11D-14 1.89D-08. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 2.01D-14 1.02D-08. 3 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 6.25D-14 1.30D-08. 1 vectors produced by pass 27 Test12= 6.97D-14 1.00D-09 XBig12= 7.82D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 919 with 132 vectors. Isotropic polarizability for W= 0.000000 673.06 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 -- -88.93887 -24.69549 -24.68684 -19.17392 -14.41646 Alpha occ. eigenvalues -- -14.36476 -14.35157 -14.33500 -14.31991 -10.30073 Alpha occ. eigenvalues -- -10.28716 -10.26920 -10.26799 -10.26541 -10.25968 Alpha occ. eigenvalues -- -10.25343 -10.25079 -10.24788 -10.24274 -10.23417 Alpha occ. eigenvalues -- -10.23161 -10.22970 -10.22316 -10.21865 -10.21744 Alpha occ. eigenvalues -- -10.21567 -10.21044 -10.19867 -10.18852 -10.16524 Alpha occ. eigenvalues -- -8.02404 -5.98634 -5.98265 -5.98105 -1.23125 Alpha occ. eigenvalues -- -1.21855 -1.09764 -1.08446 -1.01914 -0.93691 Alpha occ. eigenvalues -- -0.92397 -0.90454 -0.88381 -0.86411 -0.85703 Alpha occ. eigenvalues -- -0.85281 -0.82319 -0.79086 -0.78977 -0.76261 Alpha occ. eigenvalues -- -0.75316 -0.73620 -0.68850 -0.67924 -0.65084 Alpha occ. eigenvalues -- -0.64679 -0.63267 -0.62373 -0.62029 -0.60940 Alpha occ. eigenvalues -- -0.59745 -0.58559 -0.56791 -0.56208 -0.54709 Alpha occ. eigenvalues -- -0.53969 -0.53105 -0.52050 -0.51309 -0.50794 Alpha occ. eigenvalues -- -0.49757 -0.48538 -0.47890 -0.47653 -0.47189 Alpha occ. eigenvalues -- -0.46991 -0.46119 -0.45853 -0.45110 -0.44838 Alpha occ. eigenvalues -- -0.44312 -0.43905 -0.43545 -0.42951 -0.42705 Alpha occ. eigenvalues -- -0.42392 -0.40660 -0.40126 -0.39455 -0.39090 Alpha occ. eigenvalues -- -0.38887 -0.38198 -0.37717 -0.36414 -0.35937 Alpha occ. eigenvalues -- -0.34801 -0.34181 -0.34031 -0.33259 -0.32759 Alpha occ. eigenvalues -- -0.30812 -0.29816 -0.29570 -0.28526 -0.27605 Alpha occ. eigenvalues -- -0.26938 -0.25078 -0.20476 Alpha virt. eigenvalues -- -0.17388 -0.09542 -0.05066 -0.03860 -0.02489 Alpha virt. eigenvalues -- -0.02324 -0.01927 -0.01649 -0.00917 -0.00662 Alpha virt. eigenvalues -- 0.00124 0.00177 0.00751 0.00873 0.01103 Alpha virt. eigenvalues -- 0.01242 0.01936 0.02141 0.02413 0.02817 Alpha virt. eigenvalues -- 0.02946 0.03266 0.03560 0.03892 0.04305 Alpha virt. eigenvalues -- 0.04533 0.04922 0.05195 0.05696 0.05912 Alpha virt. eigenvalues -- 0.06158 0.06507 0.06551 0.06764 0.07222 Alpha virt. eigenvalues -- 0.07438 0.07696 0.08089 0.08266 0.08398 Alpha virt. eigenvalues -- 0.08727 0.09126 0.09536 0.09606 0.09997 Alpha virt. eigenvalues -- 0.10182 0.10346 0.10564 0.10650 0.11065 Alpha virt. eigenvalues -- 0.11257 0.11779 0.11967 0.12093 0.12241 Alpha virt. eigenvalues -- 0.12467 0.12547 0.12624 0.12876 0.13008 Alpha virt. eigenvalues -- 0.13117 0.13330 0.13442 0.13723 0.13869 Alpha virt. eigenvalues -- 0.14065 0.14073 0.14475 0.14715 0.14892 Alpha virt. eigenvalues -- 0.15179 0.15373 0.15529 0.15849 0.15996 Alpha virt. eigenvalues -- 0.16316 0.16477 0.16800 0.17206 0.17517 Alpha virt. eigenvalues -- 0.17639 0.18081 0.18217 0.18431 0.18506 Alpha virt. eigenvalues -- 0.18716 0.18901 0.19029 0.19476 0.19593 Alpha virt. eigenvalues -- 0.20022 0.20187 0.20338 0.20470 0.20890 Alpha virt. eigenvalues -- 0.21011 0.21495 0.21880 0.22071 0.22370 Alpha virt. eigenvalues -- 0.22606 0.22678 0.22857 0.23159 0.23299 Alpha virt. eigenvalues -- 0.23477 0.23959 0.24090 0.24148 0.24437 Alpha virt. eigenvalues -- 0.24840 0.24989 0.25107 0.25523 0.25669 Alpha virt. eigenvalues -- 0.25885 0.26081 0.26359 0.26456 0.26616 Alpha virt. eigenvalues -- 0.26964 0.27160 0.27367 0.27786 0.28141 Alpha virt. eigenvalues -- 0.28381 0.28584 0.28790 0.28949 0.29173 Alpha virt. eigenvalues -- 0.29787 0.29862 0.30103 0.30274 0.30479 Alpha virt. eigenvalues -- 0.30770 0.30964 0.31119 0.31364 0.31939 Alpha virt. eigenvalues -- 0.32260 0.32576 0.32851 0.33089 0.33615 Alpha virt. eigenvalues -- 0.33973 0.34313 0.34604 0.34956 0.35071 Alpha virt. eigenvalues -- 0.35353 0.35722 0.36158 0.36573 0.36747 Alpha virt. eigenvalues -- 0.36887 0.37288 0.37859 0.38164 0.38589 Alpha virt. eigenvalues -- 0.38868 0.39469 0.39840 0.40394 0.41009 Alpha virt. eigenvalues -- 0.41372 0.41517 0.41963 0.42516 0.43055 Alpha virt. eigenvalues -- 0.43401 0.43574 0.44108 0.44262 0.45296 Alpha virt. eigenvalues -- 0.45581 0.45704 0.46703 0.47169 0.47848 Alpha virt. eigenvalues -- 0.48420 0.49084 0.49669 0.50286 0.50623 Alpha virt. eigenvalues -- 0.51966 0.52132 0.52719 0.53148 0.53945 Alpha virt. eigenvalues -- 0.54206 0.54926 0.55790 0.56203 0.56815 Alpha virt. eigenvalues -- 0.57017 0.57333 0.58678 0.58994 0.59310 Alpha virt. eigenvalues -- 0.59659 0.60078 0.60108 0.60556 0.61090 Alpha virt. eigenvalues -- 0.61462 0.62000 0.62161 0.62520 0.62729 Alpha virt. eigenvalues -- 0.63000 0.63554 0.63857 0.64131 0.64459 Alpha virt. eigenvalues -- 0.64939 0.65812 0.66130 0.66576 0.67265 Alpha virt. eigenvalues -- 0.67309 0.67872 0.68369 0.68600 0.69175 Alpha virt. eigenvalues -- 0.69429 0.70022 0.70559 0.70776 0.71127 Alpha virt. eigenvalues -- 0.71495 0.71770 0.72207 0.73016 0.73887 Alpha virt. eigenvalues -- 0.74153 0.74608 0.75097 0.75249 0.76245 Alpha virt. eigenvalues -- 0.76804 0.77029 0.77563 0.77753 0.78671 Alpha virt. eigenvalues -- 0.79121 0.79656 0.80086 0.80508 0.81168 Alpha virt. eigenvalues -- 0.81477 0.82490 0.82708 0.83668 0.84195 Alpha virt. eigenvalues -- 0.84532 0.85677 0.86624 0.86854 0.87396 Alpha virt. eigenvalues -- 0.88072 0.88244 0.88421 0.88864 0.89317 Alpha virt. eigenvalues -- 0.89827 0.90012 0.90487 0.90772 0.91330 Alpha virt. eigenvalues -- 0.91847 0.92770 0.92992 0.93515 0.94311 Alpha virt. eigenvalues -- 0.94745 0.95167 0.95305 0.95800 0.96326 Alpha virt. eigenvalues -- 0.96673 0.97208 0.97719 0.98132 0.98401 Alpha virt. eigenvalues -- 0.99550 0.99991 1.00496 1.00525 1.01710 Alpha virt. eigenvalues -- 1.01941 1.02659 1.02901 1.04006 1.04264 Alpha virt. eigenvalues -- 1.04715 1.04938 1.05999 1.06238 1.06660 Alpha virt. eigenvalues -- 1.07259 1.07837 1.08669 1.08835 1.10879 Alpha virt. eigenvalues -- 1.11304 1.11842 1.13004 1.13248 1.14233 Alpha virt. eigenvalues -- 1.14515 1.14922 1.16518 1.18648 1.19024 Alpha virt. eigenvalues -- 1.19331 1.20896 1.22723 1.23005 1.23866 Alpha virt. eigenvalues -- 1.25876 1.26576 1.26896 1.27375 1.28606 Alpha virt. eigenvalues -- 1.29127 1.30982 1.31088 1.31882 1.32377 Alpha virt. eigenvalues -- 1.33981 1.35266 1.36629 1.37606 1.38570 Alpha virt. eigenvalues -- 1.39424 1.40256 1.41321 1.43886 1.45144 Alpha virt. eigenvalues -- 1.45249 1.45927 1.46668 1.47003 1.47497 Alpha virt. eigenvalues -- 1.48255 1.48582 1.48903 1.49953 1.50884 Alpha virt. eigenvalues -- 1.51178 1.52356 1.52576 1.53654 1.54122 Alpha virt. eigenvalues -- 1.54574 1.55430 1.56454 1.57678 1.58802 Alpha virt. eigenvalues -- 1.59138 1.59384 1.60287 1.60557 1.61524 Alpha virt. eigenvalues -- 1.62156 1.63288 1.63555 1.63803 1.64570 Alpha virt. eigenvalues -- 1.65615 1.66403 1.66879 1.67566 1.68253 Alpha virt. eigenvalues -- 1.68858 1.69171 1.70297 1.70707 1.71757 Alpha virt. eigenvalues -- 1.72736 1.73151 1.73383 1.73953 1.74228 Alpha virt. eigenvalues -- 1.74535 1.75005 1.75626 1.76642 1.78254 Alpha virt. eigenvalues -- 1.79211 1.79837 1.80311 1.82128 1.82845 Alpha virt. eigenvalues -- 1.82986 1.83824 1.85563 1.85927 1.87501 Alpha virt. eigenvalues -- 1.87959 1.89569 1.89707 1.91781 1.92331 Alpha virt. eigenvalues -- 1.92507 1.93381 1.93666 1.94097 1.94871 Alpha virt. eigenvalues -- 1.95347 1.95710 1.96794 1.97492 1.97702 Alpha virt. eigenvalues -- 1.98703 1.99219 2.01093 2.02123 2.03165 Alpha virt. eigenvalues -- 2.03934 2.04053 2.06137 2.06461 2.07050 Alpha virt. eigenvalues -- 2.07219 2.07546 2.08067 2.08759 2.09434 Alpha virt. eigenvalues -- 2.09959 2.10940 2.11581 2.13094 2.14322 Alpha virt. eigenvalues -- 2.14845 2.18543 2.19761 2.21738 2.22219 Alpha virt. eigenvalues -- 2.23365 2.24714 2.25690 2.28046 2.28947 Alpha virt. eigenvalues -- 2.29593 2.29951 2.30702 2.31638 2.32099 Alpha virt. eigenvalues -- 2.33759 2.34630 2.37361 2.38744 2.38970 Alpha virt. eigenvalues -- 2.41341 2.41688 2.42154 2.42995 2.43945 Alpha virt. eigenvalues -- 2.45105 2.45915 2.47831 2.50250 2.51970 Alpha virt. eigenvalues -- 2.56397 2.58014 2.58997 2.59098 2.59388 Alpha virt. eigenvalues -- 2.60343 2.60805 2.61478 2.62551 2.63038 Alpha virt. eigenvalues -- 2.64471 2.65993 2.66200 2.66705 2.66985 Alpha virt. eigenvalues -- 2.68103 2.68971 2.69143 2.70690 2.71032 Alpha virt. eigenvalues -- 2.71289 2.72369 2.73451 2.73527 2.75851 Alpha virt. eigenvalues -- 2.76352 2.76469 2.77777 2.78067 2.78576 Alpha virt. eigenvalues -- 2.79100 2.79528 2.80674 2.82492 2.82755 Alpha virt. eigenvalues -- 2.83685 2.84775 2.85212 2.86535 2.87219 Alpha virt. eigenvalues -- 2.88309 2.88394 2.89699 2.90806 2.91755 Alpha virt. eigenvalues -- 2.92109 2.92943 2.95084 2.96386 2.96543 Alpha virt. eigenvalues -- 2.96949 2.98688 2.99513 3.01358 3.01911 Alpha virt. eigenvalues -- 3.04211 3.06045 3.06211 3.07019 3.07598 Alpha virt. eigenvalues -- 3.09539 3.10398 3.11239 3.11542 3.12583 Alpha virt. eigenvalues -- 3.13359 3.14522 3.17870 3.18910 3.19114 Alpha virt. eigenvalues -- 3.19507 3.20405 3.23851 3.25559 3.26349 Alpha virt. eigenvalues -- 3.30715 3.33293 3.35435 3.38194 3.41664 Alpha virt. eigenvalues -- 3.42422 3.45296 3.46628 3.50377 3.51575 Alpha virt. eigenvalues -- 3.54022 3.56312 3.57024 3.60364 3.63586 Alpha virt. eigenvalues -- 3.66160 3.66643 3.67105 3.71366 3.74593 Alpha virt. eigenvalues -- 3.78412 3.80317 3.81068 3.82765 3.84369 Alpha virt. eigenvalues -- 3.85590 3.86632 3.89172 3.89668 3.91396 Alpha virt. eigenvalues -- 3.93508 3.95094 3.95458 3.96744 3.97074 Alpha virt. eigenvalues -- 3.98598 3.99988 4.01034 4.04040 4.05012 Alpha virt. eigenvalues -- 4.07936 4.10659 4.12240 4.13146 4.14105 Alpha virt. eigenvalues -- 4.17046 4.18964 4.23578 4.28055 4.42290 Alpha virt. eigenvalues -- 4.47091 4.55036 4.60289 4.64083 4.80291 Alpha virt. eigenvalues -- 4.81249 4.82962 4.85383 4.87159 5.07052 Alpha virt. eigenvalues -- 5.11508 5.19610 5.43084 5.44573 5.69391 Alpha virt. eigenvalues -- 6.34283 6.41221 6.45061 6.52333 6.69147 Alpha virt. eigenvalues -- 6.78815 8.01049 17.25096 17.48356 17.51589 Alpha virt. eigenvalues -- 23.50567 23.57231 23.69117 23.75638 23.79477 Alpha virt. eigenvalues -- 23.86365 23.87105 23.90706 23.92219 23.93547 Alpha virt. eigenvalues -- 23.94489 23.95135 23.97797 24.00101 24.04890 Alpha virt. eigenvalues -- 24.05751 24.08126 24.09037 24.14850 24.17068 Alpha virt. eigenvalues -- 24.44317 35.47195 35.53196 35.62223 35.67934 Alpha virt. eigenvalues -- 35.87677 49.95460 66.80011 66.84228 189.18860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.914736 -0.000244 -0.000672 0.086927 -0.088759 -0.001933 2 F -0.000244 9.179997 0.000454 -0.000067 0.002074 0.000185 3 F -0.000672 0.000454 9.113965 -0.002520 -0.002210 -0.000143 4 O 0.086927 -0.000067 -0.002520 7.919845 0.200698 0.003655 5 H -0.088759 0.002074 -0.002210 0.200698 0.567196 -0.000548 6 N -0.001933 0.000185 -0.000143 0.003655 -0.000548 6.656442 7 N 0.008377 0.000283 -0.008195 0.015946 -0.011292 -0.032555 8 N 0.048145 -0.000375 0.001058 0.068839 -0.043401 0.002965 9 N 0.174381 -0.000004 -0.003238 0.002078 -0.003572 -0.000097 10 N 0.000025 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000283 -0.001143 -0.000879 -0.003708 0.000251 0.272540 12 C 0.013546 -0.001227 0.000545 -0.006268 0.005587 0.357526 13 C -0.224692 0.000566 0.039697 -0.449842 0.236779 0.016331 14 C -0.276548 0.015623 -0.166917 0.615013 -0.035244 0.055476 15 C 0.232103 -0.050997 -0.729558 0.065120 -0.045245 -0.037558 16 C -0.089296 -0.247213 -0.002650 0.093935 -0.096275 -0.009967 17 C -0.107243 0.485404 -0.024797 0.039466 -0.043830 0.011347 18 C -0.007351 -0.181670 0.087035 0.002339 0.017587 -0.002348 19 C 0.084553 0.012203 -0.322439 0.073604 -0.047136 0.001810 20 C 0.242077 -0.002154 0.903532 0.055084 -0.046394 -0.005989 21 C -0.577579 0.004561 0.140765 -0.112162 0.007552 0.022944 22 C -1.570811 0.000049 0.096547 -0.455449 0.114091 0.019050 23 C -5.168353 0.000042 0.001140 0.009934 0.012856 -0.000257 24 C 3.600911 -0.000042 -0.007408 -0.091369 0.078676 0.000553 25 C 0.435668 0.000002 -0.000354 -0.000339 0.008560 0.000005 26 C -0.572179 0.000001 0.000032 -0.002912 0.007686 0.000002 27 C -0.299556 0.000000 0.000006 -0.000082 0.000898 -0.000000 28 C -0.033459 -0.000000 -0.000004 0.000015 -0.000070 0.000000 29 C 0.114477 -0.000000 -0.000071 0.000505 -0.001781 -0.000001 30 C 0.735053 -0.000003 0.000085 0.004152 -0.007071 -0.000007 31 C -0.019948 -0.000000 -0.000000 0.000002 -0.000001 -0.000000 32 H 0.000145 -0.000122 -0.000076 -0.000212 0.000269 -0.072528 33 H 0.001950 -0.000078 -0.000095 -0.003054 -0.000565 -0.054447 34 H 0.016809 -0.025421 0.001010 0.012079 -0.044346 0.002651 35 H -0.000000 -0.006177 0.004245 -0.000361 -0.000220 -0.000187 36 H 0.023536 -0.000320 0.015012 0.024412 0.010204 -0.000893 37 H -0.251979 0.000001 -0.000003 -0.000582 -0.002789 0.000002 38 H 0.051874 -0.000000 0.000004 0.000046 0.000457 -0.000000 39 H -0.001714 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 40 H -0.000923 0.000000 0.000001 -0.000000 0.000012 -0.000000 41 H 0.008749 -0.000000 0.000027 0.000067 -0.000139 0.000002 42 H -0.011350 0.000085 -0.025634 0.002309 -0.004995 0.008266 43 H -0.040425 0.000013 0.008953 0.003451 0.004360 -0.000066 7 8 9 10 11 12 1 S 0.008377 0.048145 0.174381 0.000025 -0.000283 0.013546 2 F 0.000283 -0.000375 -0.000004 -0.000000 -0.001143 -0.001227 3 F -0.008195 0.001058 -0.003238 0.000000 -0.000879 0.000545 4 O 0.015946 0.068839 0.002078 -0.000000 -0.003708 -0.006268 5 H -0.011292 -0.043401 -0.003572 0.000000 0.000251 0.005587 6 N -0.032555 0.002965 -0.000097 -0.000000 0.272540 0.357526 7 N 6.996989 0.107144 0.001443 0.000000 0.183097 0.014006 8 N 0.107144 8.076794 0.003115 0.000000 -0.218202 0.279448 9 N 0.001443 0.003115 7.089434 0.000002 0.000202 0.003226 10 N 0.000000 0.000000 0.000002 6.961480 -0.000000 -0.000000 11 C 0.183097 -0.218202 0.000202 -0.000000 5.545623 -0.262358 12 C 0.014006 0.279448 0.003226 -0.000000 -0.262358 5.906459 13 C 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-0.088419 0.008132 0.003309 -0.015558 0.121273 23 C 0.648839 -0.070852 0.016548 0.005358 0.004802 0.002183 24 C -0.262408 0.002181 0.004668 0.002246 0.022407 0.017748 25 C -0.088082 -0.038826 0.069797 0.049249 -0.091586 -0.000589 26 C -0.008611 0.523714 -0.034293 0.029644 -0.020981 0.000316 27 C 0.044421 0.012064 0.256573 0.059069 -0.039625 -0.000262 28 C 0.000636 -0.005661 0.002967 -0.028759 -0.044174 -0.000073 29 C -0.001970 -0.049608 0.083345 0.290502 0.067861 -0.000333 30 C -0.074848 0.010700 0.011953 -0.030009 0.431047 -0.001571 31 C 0.003590 0.037109 -0.128185 -0.089164 0.038070 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000740 33 H -0.000217 0.000017 -0.000000 0.000000 0.000004 0.001917 34 H 0.000704 -0.000071 -0.000000 -0.000004 0.000105 0.007408 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001010 36 H 0.000458 -0.000203 0.000014 0.000973 -0.011635 -0.031057 37 H 0.450872 -0.036045 0.005652 -0.000467 0.002321 0.000092 38 H -0.036045 0.597037 -0.037545 0.003958 -0.007586 -0.000032 39 H 0.005652 -0.037545 0.498684 -0.004113 0.003713 0.000000 40 H -0.000467 0.003958 -0.004113 0.493716 -0.026863 -0.000020 41 H 0.002321 -0.007586 0.003713 -0.026863 0.499091 0.000574 42 H 0.000092 -0.000032 0.000000 -0.000020 0.000574 0.475075 43 H -0.000015 0.000193 -0.000006 0.000042 -0.000747 -0.029363 43 1 S -0.040425 2 F 0.000013 3 F 0.008953 4 O 0.003451 5 H 0.004360 6 N -0.000066 7 N -0.009653 8 N -0.014532 9 N 0.004955 10 N 0.000000 11 C -0.006377 12 C 0.000178 13 C 0.503221 14 C 0.117342 15 C -0.014946 16 C 0.035027 17 C 0.026302 18 C -0.003318 19 C -0.024179 20 C -0.103275 21 C -0.125138 22 C -0.084617 23 C 0.046585 24 C -0.054014 25 C -0.002457 26 C 0.000497 27 C 0.000495 28 C -0.000181 29 C 0.000165 30 C -0.003745 31 C -0.000001 32 H 0.000454 33 H -0.008753 34 H -0.004635 35 H 0.000257 36 H -0.002047 37 H -0.000015 38 H 0.000193 39 H -0.000006 40 H 0.000042 41 H -0.000747 42 H -0.029363 43 H 0.514907 Mulliken charges: 1 1 S -0.448745 2 F -0.184284 3 F -0.116249 4 O -0.170593 5 H 0.250092 6 N -0.212229 7 N -0.118917 8 N 0.115673 9 N 0.276579 10 N -0.216669 11 C -0.112276 12 C 0.032859 13 C -0.655336 14 C 0.790028 15 C 1.383540 16 C -0.115087 17 C -0.566362 18 C -0.005870 19 C -0.271874 20 C -1.128876 21 C -0.468688 22 C 0.180366 23 C 0.753273 24 C -0.912041 25 C 0.871055 26 C -0.595576 27 C -0.744667 28 C 2.139726 29 C -0.509129 30 C -0.252397 31 C -1.780410 32 H 0.198710 33 H 0.198582 34 H 0.192585 35 H 0.227353 36 H 0.307268 37 H 0.396822 38 H 0.090525 39 H 0.242180 40 H 0.238258 41 H 0.188440 42 H 0.247275 43 H 0.265090 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.448745 2 F -0.184284 3 F -0.116249 4 O 0.079498 6 N -0.212229 7 N -0.118917 8 N 0.115673 9 N 0.276579 10 N -0.216669 11 C 0.086434 12 C 0.231440 13 C -0.142971 14 C 0.790028 15 C 1.383540 16 C 0.077498 17 C -0.566362 18 C 0.221482 19 C -0.271874 20 C -1.128876 21 C -0.161420 22 C 0.180366 23 C 1.150095 24 C -0.912041 25 C 0.871055 26 C -0.505052 27 C -0.502487 28 C 2.139726 29 C -0.270871 30 C -0.063958 31 C -1.780410 APT charges: 1 1 S 0.534423 2 F -0.854948 3 F -0.393070 4 O -0.511738 5 H 0.220651 6 N -0.609324 7 N -0.309355 8 N -0.427588 9 N 0.094550 10 N -0.621954 11 C 0.287620 12 C 0.441436 13 C 0.589988 14 C -0.008098 15 C 0.377156 16 C -0.247680 17 C 0.840841 18 C 0.568885 19 C -0.950341 20 C 0.149402 21 C 0.656013 22 C -0.157859 23 C -0.674157 24 C -0.134129 25 C 0.134596 26 C -0.160132 27 C 0.040641 28 C -0.055683 29 C -0.036949 30 C -0.197695 31 C 0.506240 32 H 0.085641 33 H 0.116988 34 H 0.109003 35 H -0.030952 36 H 0.081104 37 H 0.171202 38 H 0.095445 39 H 0.063819 40 H 0.068313 41 H 0.106547 42 H 0.052737 43 H -0.011583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.534423 2 F -0.854948 3 F -0.393070 4 O -0.291087 6 N -0.609324 7 N -0.309355 8 N -0.427588 9 N 0.094550 10 N -0.621954 11 C 0.373260 12 C 0.558424 13 C 0.631142 14 C -0.008098 15 C 0.377156 16 C -0.138678 17 C 0.840841 18 C 0.537933 19 C -0.950341 20 C 0.149402 21 C 0.737117 22 C -0.157859 23 C -0.502955 24 C -0.134129 25 C 0.134596 26 C -0.064688 27 C 0.104460 28 C -0.055683 29 C 0.031363 30 C -0.091148 31 C 0.506240 Electronic spatial extent (au): = 102047.5811 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4482 Y= -10.9826 Z= 8.6543 Tot= 13.9898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.3209 YY= -351.1784 ZZ= -160.0297 XY= -10.7689 XZ= 41.1867 YZ= -27.4560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1888 YY= -117.6688 ZZ= 73.4800 XY= -10.7689 XZ= 41.1867 YZ= -27.4560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.8172 YYY= -6209.5408 ZZZ= -5011.8439 XYY= -598.4553 XXY= -1450.1812 XXZ= -1178.3448 XZZ= 87.8722 YZZ= -2194.0764 YYZ= -2079.6298 XYZ= 199.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8218.9680 YYYY= -88712.4272 ZZZZ= -110684.9987 XXXY= -8595.3743 XXXZ= -5532.2946 YYYX= -11369.6478 YYYZ= -39564.5657 ZZZX= -818.3775 ZZZY= -51029.5028 XXYY= -12956.2949 XXZZ= -12721.4305 YYZZ= -35516.5549 XXYZ= -9275.3390 YYXZ= -1154.8462 ZZXY= 67.9914 N-N= 2.788389281604D+03 E-N=-9.689033075373D+03 KE= 1.749255589646D+03 Exact polarizability: 286.190 -62.040 569.382 10.009-293.9591163.622 Approx polarizability: 397.289-237.6401446.022 258.795********2424.342 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 --- -3.9956 -0.0017 -0.0014 -0.0013 1.5517 5.8688 Low frequencies --- 14.4076 18.1324 25.0651 Diagonal vibrational polarizability: 299.7866587 202.6199336 339.4456285 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.2404 18.0841 25.0537 Red. masses -- 7.9636 4.3433 8.1948 Frc consts -- 0.0010 0.0008 0.0030 IR Inten -- 0.9015 0.1009 3.2503 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.01 0.00 -0.05 0.00 -0.01 0.23 0.03 0.06 2 9 -0.15 0.01 0.24 0.04 -0.07 -0.04 0.05 0.05 -0.11 3 9 0.11 -0.02 -0.01 -0.06 0.01 -0.00 -0.05 0.04 -0.00 4 8 0.11 -0.02 0.00 0.02 0.00 0.01 -0.10 0.04 0.01 5 1 0.11 -0.03 0.02 0.02 -0.01 -0.02 -0.12 0.06 0.09 6 7 -0.06 0.02 -0.12 0.05 0.05 0.03 -0.13 -0.13 0.04 7 7 -0.03 0.01 -0.09 0.00 0.04 0.02 -0.05 -0.09 -0.03 8 7 0.03 0.00 -0.09 0.01 0.04 0.02 -0.08 -0.05 0.00 9 7 0.10 -0.01 0.00 -0.03 -0.00 -0.00 0.02 0.03 0.02 10 7 -0.20 0.04 -0.09 0.10 0.01 0.03 -0.22 -0.08 -0.01 11 6 -0.08 0.02 -0.11 0.03 0.05 0.03 -0.08 -0.13 -0.01 12 6 0.01 0.01 -0.11 0.04 0.04 0.02 -0.12 -0.08 0.04 13 6 0.09 -0.01 -0.07 -0.01 0.03 0.02 -0.07 -0.00 -0.01 14 6 0.11 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.04 -0.00 15 6 0.05 -0.02 0.06 -0.01 -0.01 -0.01 -0.04 0.05 -0.03 16 6 -0.02 -0.01 0.12 0.02 -0.03 -0.02 -0.01 0.05 -0.05 17 6 -0.08 0.00 0.18 0.01 -0.05 -0.03 0.03 0.05 -0.09 18 6 -0.08 0.00 0.18 -0.02 -0.05 -0.03 0.05 0.05 -0.10 19 6 -0.01 -0.01 0.12 -0.04 -0.03 -0.02 0.02 0.04 -0.07 20 6 0.05 -0.01 0.06 -0.04 -0.01 -0.01 -0.02 0.04 -0.03 21 6 0.15 -0.02 0.01 -0.02 0.00 -0.00 -0.06 0.05 -0.00 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.04 0.03 23 6 0.01 -0.01 -0.01 -0.05 -0.00 -0.01 0.27 0.02 0.07 24 6 0.04 -0.00 -0.01 -0.04 -0.00 -0.01 0.13 0.02 0.05 25 6 0.00 0.00 -0.02 -0.02 -0.00 0.00 0.09 0.00 0.04 26 6 -0.14 0.00 -0.05 -0.23 -0.02 -0.05 -0.04 -0.02 0.00 27 6 -0.19 0.01 -0.06 -0.20 -0.02 -0.04 -0.11 -0.04 -0.01 28 6 -0.09 0.02 -0.06 0.04 0.00 0.02 -0.05 -0.04 0.02 29 6 0.06 0.03 -0.03 0.25 0.02 0.06 0.09 -0.01 0.06 30 6 0.10 0.02 -0.02 0.22 0.02 0.06 0.16 0.01 0.07 31 6 -0.15 0.03 -0.07 0.07 0.00 0.02 -0.14 -0.06 0.00 32 1 -0.13 0.03 -0.12 0.03 0.05 0.03 -0.07 -0.17 -0.02 33 1 0.05 0.00 -0.11 0.05 0.04 0.02 -0.15 -0.06 0.07 34 1 -0.04 -0.01 0.12 0.04 -0.03 -0.02 -0.02 0.05 -0.04 35 1 -0.13 0.01 0.24 -0.02 -0.07 -0.05 0.09 0.05 -0.14 36 1 0.19 -0.03 0.02 -0.03 0.00 0.00 -0.13 0.06 -0.02 37 1 -0.03 -0.00 -0.02 -0.05 -0.00 -0.02 0.39 0.01 0.09 38 1 -0.23 -0.01 -0.05 -0.42 -0.04 -0.09 -0.10 -0.03 -0.02 39 1 -0.31 0.01 -0.08 -0.36 -0.04 -0.08 -0.22 -0.06 -0.04 40 1 0.14 0.04 -0.03 0.44 0.04 0.11 0.14 -0.01 0.08 41 1 0.22 0.02 0.00 0.38 0.04 0.09 0.26 0.02 0.10 42 1 0.09 -0.01 -0.07 -0.03 0.04 0.02 -0.05 -0.00 -0.04 43 1 0.13 -0.01 -0.10 -0.01 0.04 0.02 -0.08 0.01 0.01 4 5 6 A A A Frequencies -- 29.1417 39.7352 43.0066 Red. masses -- 7.3293 7.2087 9.5362 Frc consts -- 0.0037 0.0067 0.0104 IR Inten -- 0.9697 1.6477 3.1879 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.06 0.09 -0.03 0.02 0.07 -0.13 0.02 2 9 -0.13 0.02 0.10 -0.23 0.06 0.10 0.05 0.16 -0.11 3 9 -0.01 0.07 -0.07 0.08 -0.05 -0.11 -0.12 -0.01 0.20 4 8 0.04 0.07 -0.02 -0.09 -0.03 -0.04 -0.04 -0.04 -0.09 5 1 0.05 0.05 -0.04 -0.10 -0.02 0.02 -0.05 -0.03 -0.04 6 7 0.24 -0.20 0.20 0.12 0.07 0.04 0.18 0.01 0.06 7 7 -0.08 -0.13 -0.10 0.24 0.04 0.14 -0.13 -0.01 -0.02 8 7 0.06 -0.02 0.03 0.01 -0.01 0.05 0.00 -0.01 0.02 9 7 -0.01 0.05 -0.03 -0.09 -0.03 -0.03 -0.02 -0.13 -0.02 10 7 0.03 -0.11 0.02 0.02 0.04 -0.03 0.02 0.27 -0.14 11 6 0.03 -0.24 0.00 0.30 0.09 0.13 -0.02 -0.00 0.01 12 6 0.24 -0.07 0.21 -0.05 0.01 -0.01 0.18 0.01 0.06 13 6 0.01 0.10 -0.01 -0.07 -0.05 0.04 -0.04 -0.02 0.01 14 6 0.01 0.07 -0.03 -0.08 -0.03 -0.03 -0.05 -0.05 -0.02 15 6 -0.02 0.05 -0.02 -0.05 -0.02 -0.04 -0.04 0.01 0.02 16 6 -0.05 0.04 0.02 -0.13 0.01 0.01 0.01 0.05 -0.07 17 6 -0.09 0.03 0.05 -0.13 0.03 0.03 -0.00 0.11 -0.02 18 6 -0.10 0.03 0.04 -0.04 0.03 -0.02 -0.07 0.11 0.12 19 6 -0.07 0.04 -0.00 0.04 0.00 -0.07 -0.12 0.07 0.20 20 6 -0.03 0.05 -0.03 0.02 -0.02 -0.08 -0.10 0.02 0.14 21 6 -0.00 0.07 -0.03 -0.12 -0.02 -0.04 -0.05 -0.10 -0.01 22 6 -0.01 0.06 -0.03 -0.06 -0.03 -0.02 -0.01 -0.13 -0.01 23 6 -0.01 0.04 -0.06 0.12 -0.03 0.03 0.09 -0.12 0.03 24 6 -0.01 0.03 -0.04 0.01 -0.02 -0.01 0.03 -0.12 -0.00 25 6 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.07 -0.02 26 6 0.00 -0.02 -0.05 -0.02 -0.01 -0.01 -0.00 -0.01 0.02 27 6 0.01 -0.05 -0.04 -0.01 0.01 -0.01 -0.01 0.07 -0.00 28 6 0.01 -0.05 -0.00 0.01 0.01 -0.02 0.02 0.08 -0.08 29 6 -0.00 -0.03 0.01 0.03 0.00 -0.02 0.04 0.02 -0.12 30 6 -0.01 0.00 0.00 0.03 -0.01 -0.02 0.04 -0.05 -0.09 31 6 0.02 -0.08 0.01 0.01 0.03 -0.02 0.02 0.17 -0.11 32 1 -0.03 -0.34 -0.06 0.47 0.13 0.19 -0.08 -0.01 -0.00 33 1 0.38 -0.00 0.33 -0.23 -0.02 -0.09 0.32 0.01 0.09 34 1 -0.05 0.04 0.03 -0.21 0.01 0.05 0.06 0.06 -0.16 35 1 -0.14 0.02 0.07 -0.04 0.06 0.00 -0.08 0.14 0.16 36 1 -0.01 0.07 -0.02 -0.18 -0.02 -0.06 -0.09 -0.11 0.02 37 1 -0.01 0.03 -0.07 0.22 -0.03 0.06 0.14 -0.12 0.05 38 1 0.00 -0.01 -0.07 -0.04 -0.01 0.00 -0.02 -0.02 0.08 39 1 0.02 -0.06 -0.05 -0.03 0.01 -0.01 -0.02 0.11 0.03 40 1 -0.00 -0.03 0.04 0.05 0.01 -0.03 0.05 0.03 -0.18 41 1 -0.02 0.02 0.02 0.04 -0.02 -0.02 0.05 -0.10 -0.13 42 1 -0.03 0.12 -0.10 -0.05 -0.06 0.09 -0.07 -0.02 0.03 43 1 0.02 0.18 0.05 -0.12 -0.09 0.05 -0.05 -0.02 0.01 7 8 9 A A A Frequencies -- 55.9135 60.4352 84.1863 Red. masses -- 6.8089 9.1213 7.9121 Frc consts -- 0.0125 0.0196 0.0330 IR Inten -- 0.1540 0.6703 0.3806 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.02 -0.05 0.20 0.01 0.01 -0.05 -0.04 -0.09 2 9 0.05 -0.03 -0.04 0.06 -0.02 0.02 -0.03 -0.07 0.10 3 9 -0.15 0.05 0.09 -0.04 0.06 0.05 -0.01 0.10 -0.04 4 8 0.00 0.02 -0.01 0.08 0.04 0.01 0.09 0.09 0.03 5 1 0.00 0.03 -0.05 0.08 0.03 0.05 0.11 0.04 -0.03 6 7 -0.03 -0.09 -0.00 -0.18 -0.10 -0.01 -0.20 -0.05 0.13 7 7 0.29 -0.04 0.01 0.16 -0.04 -0.02 0.05 0.03 0.04 8 7 0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.09 0.10 9 7 0.12 0.02 0.01 -0.13 0.00 -0.04 0.02 -0.10 0.04 10 7 -0.14 -0.03 -0.04 0.36 0.03 0.06 -0.05 0.23 -0.17 11 6 0.25 -0.08 0.03 0.03 -0.10 -0.01 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.04 -0.18 -0.04 -0.00 -0.14 0.05 0.15 13 6 0.01 0.02 -0.04 0.05 0.06 -0.01 0.01 0.17 0.07 14 6 0.01 0.02 -0.02 0.06 0.05 0.01 0.02 0.10 0.05 15 6 -0.01 0.02 0.00 0.04 0.03 0.02 0.01 0.07 0.03 16 6 0.05 0.00 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.01 0.01 0.03 -0.00 0.04 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.05 -0.00 0.08 0.08 -0.02 -0.11 19 6 -0.20 0.01 0.14 -0.08 0.02 0.09 0.08 0.01 -0.14 20 6 -0.12 0.02 0.07 -0.03 0.04 0.05 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.03 0.04 0.01 -0.02 0.04 0.05 22 6 0.05 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 23 6 -0.06 0.02 -0.04 0.06 -0.01 -0.02 -0.03 -0.12 -0.07 24 6 0.06 0.02 -0.01 -0.11 -0.01 -0.05 0.02 -0.14 -0.00 25 6 0.09 0.02 0.00 -0.20 -0.02 -0.07 0.05 -0.14 0.00 26 6 0.09 0.01 -0.00 -0.20 -0.02 -0.07 0.05 -0.10 0.04 27 6 0.06 0.01 -0.01 -0.13 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.03 0.00 -0.01 -0.07 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.05 0.01 0.00 -0.14 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.08 0.02 0.01 -0.21 -0.02 -0.07 0.07 -0.13 -0.05 31 6 -0.06 -0.01 -0.03 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.10 -0.14 -0.02 -0.09 -0.13 0.02 33 1 -0.40 -0.06 -0.07 -0.33 -0.03 0.01 -0.20 0.09 0.20 34 1 0.15 -0.00 -0.11 0.12 0.01 -0.01 -0.05 0.03 0.15 35 1 -0.20 -0.03 0.15 -0.10 -0.02 0.11 0.12 -0.05 -0.17 36 1 0.11 0.01 0.01 -0.04 0.04 0.00 -0.04 0.04 0.10 37 1 -0.14 0.03 -0.06 0.13 -0.02 -0.02 -0.04 -0.15 -0.11 38 1 0.11 0.02 -0.00 -0.23 -0.03 -0.07 0.04 -0.10 0.08 39 1 0.05 0.00 -0.01 -0.10 -0.01 -0.05 0.04 -0.00 0.05 40 1 0.03 0.01 0.00 -0.11 -0.01 -0.05 0.07 -0.07 -0.12 41 1 0.09 0.02 0.01 -0.23 -0.03 -0.07 0.07 -0.17 -0.08 42 1 0.00 0.03 -0.09 0.04 0.07 -0.08 -0.04 0.20 0.00 43 1 0.02 0.06 -0.01 0.08 0.11 0.01 0.04 0.25 0.12 10 11 12 A A A Frequencies -- 103.6329 125.6197 138.3982 Red. masses -- 6.8135 7.7494 9.4533 Frc consts -- 0.0431 0.0721 0.1067 IR Inten -- 3.2722 1.0912 1.3133 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.07 0.07 -0.02 -0.00 -0.04 2 9 -0.05 -0.01 0.02 -0.07 0.05 0.06 -0.16 0.01 0.10 3 9 -0.12 0.04 0.09 -0.10 -0.05 0.19 -0.19 -0.02 0.20 4 8 -0.03 0.02 0.00 0.20 -0.04 -0.07 -0.06 -0.03 -0.01 5 1 -0.04 0.01 0.09 0.23 -0.16 -0.07 -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 0.07 0.02 -0.11 -0.00 0.00 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.10 -0.03 0.15 9 7 0.18 -0.03 0.10 -0.21 -0.03 -0.10 0.25 0.02 -0.00 10 7 0.10 0.09 0.04 -0.14 -0.20 0.05 0.16 -0.24 0.03 11 6 0.18 -0.03 -0.09 0.03 -0.06 -0.06 -0.12 0.05 0.12 12 6 0.00 0.01 -0.09 -0.05 0.04 0.02 0.02 -0.01 0.09 13 6 -0.06 0.05 -0.14 0.02 0.15 -0.06 0.01 -0.08 0.12 14 6 -0.03 0.02 0.01 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.03 0.02 0.02 -0.03 -0.05 16 6 -0.11 0.03 0.08 -0.04 -0.01 0.03 0.02 -0.02 -0.05 17 6 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.14 0.00 -0.17 0.15 0.01 -0.07 0.09 -0.01 -0.10 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.07 -0.01 -0.07 20 6 -0.03 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.03 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.03 0.04 -0.01 -0.02 22 6 0.14 -0.02 0.08 -0.13 -0.08 -0.05 0.15 -0.01 -0.01 23 6 -0.06 -0.03 0.03 -0.02 0.00 0.05 0.02 0.03 -0.04 24 6 0.04 -0.03 0.06 -0.12 0.02 -0.04 0.15 0.04 -0.03 25 6 -0.03 -0.04 0.05 -0.04 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 0.00 0.07 -0.09 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 0.30 -0.05 -0.07 0.05 -0.13 -0.09 -0.21 0.08 0.12 33 1 -0.05 0.02 -0.07 -0.10 0.08 0.08 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.12 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 0.01 -0.31 0.23 0.03 -0.14 0.15 0.00 -0.16 36 1 0.16 -0.02 0.09 -0.14 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.17 -0.03 -0.01 0.05 0.02 0.11 -0.08 0.04 -0.04 38 1 -0.05 -0.03 0.07 0.00 0.08 -0.02 0.03 0.07 -0.08 39 1 -0.09 -0.01 0.05 0.13 0.09 -0.00 -0.12 0.08 -0.12 40 1 -0.10 -0.03 0.00 0.13 0.09 0.02 -0.11 0.07 -0.15 41 1 -0.05 -0.05 0.02 0.01 0.09 -0.02 0.04 0.06 -0.12 42 1 -0.09 0.07 -0.20 -0.11 0.19 -0.15 0.03 -0.09 0.19 43 1 0.02 0.10 -0.15 0.12 0.27 -0.03 -0.08 -0.13 0.15 13 14 15 A A A Frequencies -- 149.5785 163.3766 171.1829 Red. masses -- 8.4412 9.0690 9.3079 Frc consts -- 0.1113 0.1426 0.1607 IR Inten -- 10.2207 14.3153 0.4135 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.10 -0.08 -0.02 0.12 -0.04 0.01 0.08 -0.09 2 9 -0.01 -0.10 0.17 -0.13 0.14 -0.06 0.14 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.15 0.14 -0.21 0.02 4 8 -0.16 0.03 0.11 0.15 -0.07 0.04 -0.01 -0.01 0.24 5 1 -0.19 0.13 0.15 0.21 -0.17 -0.22 0.04 -0.06 0.02 6 7 0.10 0.03 -0.09 -0.06 -0.01 0.02 0.07 0.01 0.09 7 7 -0.06 -0.05 0.05 0.05 0.02 -0.02 -0.08 0.03 -0.03 8 7 -0.05 -0.13 -0.03 0.07 0.05 0.02 -0.19 0.06 -0.02 9 7 -0.19 0.07 -0.05 0.02 0.12 -0.01 0.01 0.03 0.02 10 7 -0.11 0.10 -0.13 0.05 0.32 -0.07 0.04 -0.15 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.01 -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 0.02 0.07 -0.00 -0.11 0.09 -0.01 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 -0.06 0.01 0.09 15 6 0.04 0.03 0.06 -0.01 -0.15 -0.08 -0.15 -0.09 0.16 16 6 0.07 -0.00 0.07 -0.03 -0.09 -0.11 -0.19 -0.07 0.19 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.06 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.04 0.06 0.01 0.00 0.06 -0.02 0.08 19 6 0.07 0.00 -0.03 0.05 -0.04 0.05 0.04 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.03 -0.10 0.11 21 6 0.01 0.10 0.01 -0.04 0.03 -0.07 -0.01 0.10 0.05 22 6 -0.09 0.11 -0.03 -0.02 0.11 -0.02 -0.01 0.07 0.01 23 6 0.01 0.04 -0.09 0.05 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.12 0.02 -0.07 0.06 0.10 -0.01 0.03 -0.01 -0.03 25 6 -0.06 -0.02 -0.05 0.04 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.05 -0.06 0.02 -0.06 -0.03 0.02 0.00 -0.07 27 6 0.11 -0.06 -0.03 -0.03 -0.16 0.00 0.01 0.04 -0.09 28 6 0.13 -0.06 -0.00 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.10 -0.04 0.01 -0.06 -0.12 0.13 0.02 0.04 -0.14 30 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.11 0.03 -0.00 -0.12 31 6 0.05 -0.03 -0.04 -0.03 -0.06 0.05 0.02 -0.00 -0.12 32 1 0.03 0.13 0.05 -0.06 -0.04 -0.04 0.19 -0.03 0.05 33 1 0.09 -0.13 -0.18 0.01 0.05 0.06 -0.16 0.07 0.08 34 1 0.08 -0.00 0.10 -0.09 -0.09 -0.15 -0.27 -0.07 0.21 35 1 0.14 -0.07 -0.09 0.08 0.05 0.01 0.14 -0.00 0.01 36 1 0.04 0.10 -0.02 -0.05 0.04 -0.14 0.01 0.10 0.04 37 1 0.09 0.01 -0.10 0.07 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.04 -0.09 0.05 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.14 -0.07 -0.03 -0.04 -0.23 -0.05 -0.01 0.07 -0.07 40 1 0.12 -0.05 0.04 -0.10 -0.13 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.01 -0.01 -0.01 0.05 0.16 0.05 -0.04 -0.15 42 1 0.15 -0.23 0.07 -0.05 0.09 -0.03 -0.15 0.10 -0.07 43 1 -0.05 -0.30 -0.04 0.05 0.12 0.03 -0.03 0.14 -0.03 16 17 18 A A A Frequencies -- 187.2070 218.9477 235.3088 Red. masses -- 7.4846 7.0717 6.8757 Frc consts -- 0.1545 0.1997 0.2243 IR Inten -- 2.6646 9.3367 5.3290 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.08 0.10 0.14 -0.06 -0.03 0.04 0.04 -0.12 3 9 0.01 0.07 0.04 0.01 0.08 -0.03 -0.07 0.00 -0.03 4 8 0.01 0.01 -0.02 -0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.06 -0.04 -0.05 0.14 0.09 -0.04 -0.02 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.04 -0.01 -0.06 0.05 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.15 -0.00 -0.05 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.00 0.05 0.05 0.12 -0.14 -0.02 -0.04 0.10 11 6 0.04 -0.01 -0.04 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.01 0.01 -0.01 -0.05 -0.02 0.05 0.00 -0.01 15 6 0.05 0.04 0.03 -0.11 0.05 0.13 -0.13 0.00 0.09 16 6 0.07 0.01 0.04 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.02 0.04 -0.05 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.02 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.05 0.06 -0.10 0.00 0.03 21 6 -0.12 -0.00 -0.03 0.03 -0.10 -0.03 0.06 0.03 0.00 22 6 -0.25 -0.00 -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 0.00 -0.06 0.01 25 6 0.20 0.01 0.05 0.03 0.13 -0.07 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.13 0.00 -0.02 0.02 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.00 -0.05 -0.01 -0.15 -0.04 -0.02 0.08 0.04 29 6 -0.11 -0.01 -0.04 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.07 0.02 31 6 -0.11 0.00 -0.02 0.00 -0.14 -0.05 -0.03 0.08 0.05 32 1 0.07 -0.02 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.02 -0.02 0.02 0.22 -0.11 -0.12 34 1 0.09 0.01 0.04 -0.24 0.05 0.28 -0.34 0.01 0.22 35 1 0.00 -0.03 0.05 0.11 -0.00 -0.13 0.12 0.01 -0.19 36 1 -0.10 -0.01 -0.01 0.07 -0.10 -0.02 0.13 0.03 -0.02 37 1 0.54 -0.00 0.16 -0.06 0.15 0.14 0.16 -0.08 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.27 -0.04 -0.02 0.18 39 1 -0.21 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.18 0.01 0.03 -0.09 41 1 0.17 -0.00 0.03 0.01 0.18 0.08 0.02 -0.10 -0.01 42 1 0.01 0.01 -0.05 -0.04 -0.02 0.04 0.16 -0.09 0.03 43 1 0.04 0.01 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.07 19 20 21 A A A Frequencies -- 269.8136 281.7439 287.4591 Red. masses -- 11.4234 6.1581 6.4945 Frc consts -- 0.4900 0.2880 0.3162 IR Inten -- 3.5013 3.7322 3.3086 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.18 -0.12 -0.02 0.03 -0.06 0.03 -0.05 2 9 -0.13 0.19 -0.12 -0.00 -0.02 0.00 0.00 0.03 -0.01 3 9 -0.11 0.13 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.04 4 8 0.16 0.01 0.48 -0.19 0.04 0.07 0.29 -0.08 -0.07 5 1 0.25 -0.07 -0.02 -0.20 0.18 -0.02 0.36 -0.29 -0.25 6 7 0.02 0.01 -0.10 -0.05 -0.02 -0.01 0.07 0.03 0.02 7 7 0.02 -0.05 0.03 0.11 0.04 -0.09 -0.15 -0.06 0.12 8 7 0.04 -0.10 -0.01 0.14 0.09 -0.01 -0.20 -0.12 0.02 9 7 -0.10 -0.01 0.03 0.05 0.00 0.02 0.10 0.02 0.01 10 7 0.07 -0.04 -0.15 -0.11 -0.02 -0.07 -0.10 -0.00 -0.01 11 6 -0.00 0.02 -0.02 -0.02 -0.03 -0.08 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.07 0.06 0.03 -0.10 -0.08 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.05 0.13 -0.01 0.01 0.00 0.03 -0.05 0.00 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.00 -0.00 -0.07 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.02 0.03 -0.07 -0.01 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 0.00 0.00 0.01 -0.01 19 6 -0.07 -0.01 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.00 -0.07 -0.00 -0.01 -0.00 0.00 0.02 -0.00 21 6 0.05 0.06 0.12 0.06 0.00 0.03 -0.02 -0.04 -0.03 22 6 -0.05 -0.02 0.06 -0.02 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.03 0.00 0.15 0.27 0.01 0.12 0.18 0.01 0.02 24 6 -0.04 0.01 0.05 0.11 0.02 0.04 0.11 0.01 0.02 25 6 0.03 0.02 -0.00 -0.10 0.00 -0.03 -0.07 -0.00 -0.02 26 6 0.06 -0.03 -0.06 -0.17 -0.02 -0.06 -0.14 -0.01 -0.03 27 6 0.01 -0.06 -0.08 0.01 -0.02 -0.02 0.00 0.00 0.00 28 6 -0.02 -0.06 -0.13 0.19 -0.00 0.01 0.14 0.02 0.05 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.00 0.00 0.01 30 6 0.06 0.02 -0.06 -0.17 -0.00 -0.05 -0.14 -0.01 -0.02 31 6 -0.00 -0.07 -0.15 0.17 -0.01 0.00 0.13 0.01 0.05 32 1 -0.04 0.08 0.00 -0.08 -0.10 -0.12 0.12 0.13 0.17 33 1 0.10 -0.11 -0.15 0.09 0.10 0.09 -0.14 -0.13 -0.11 34 1 -0.03 -0.01 -0.05 0.02 -0.01 -0.03 -0.04 0.02 0.02 35 1 -0.06 0.01 -0.06 0.00 -0.00 -0.00 0.01 0.01 -0.02 36 1 0.02 0.06 0.19 0.19 -0.01 0.10 0.01 -0.04 -0.08 37 1 -0.00 0.04 0.21 0.45 0.02 0.19 0.27 0.01 0.03 38 1 0.10 -0.02 -0.09 -0.28 -0.03 -0.10 -0.23 -0.02 -0.05 39 1 0.00 -0.04 -0.07 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 41 1 0.09 -0.01 -0.07 -0.26 -0.01 -0.07 -0.22 -0.01 -0.03 42 1 0.16 -0.02 -0.08 -0.02 0.03 0.05 0.01 -0.02 -0.09 43 1 0.11 -0.00 0.02 0.02 0.01 -0.03 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.4800 340.6457 353.0955 Red. masses -- 9.7570 7.8571 4.4928 Frc consts -- 0.5435 0.5372 0.3300 IR Inten -- 8.5440 20.0028 15.9203 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.02 0.07 -0.05 -0.03 -0.01 -0.00 2 9 0.00 0.02 -0.02 -0.06 0.14 -0.05 -0.07 0.05 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.29 -0.10 0.00 -0.11 -0.01 4 8 -0.06 0.01 0.32 -0.11 -0.26 0.01 -0.01 0.12 -0.15 5 1 0.02 0.07 -0.30 -0.13 -0.17 0.05 -0.08 0.22 0.18 6 7 0.01 0.01 0.03 -0.03 -0.02 0.11 0.02 0.01 0.06 7 7 -0.02 0.01 0.01 0.02 0.09 -0.09 -0.08 0.00 0.05 8 7 -0.03 0.01 0.01 -0.01 0.15 -0.02 -0.10 -0.01 0.01 9 7 0.04 -0.12 -0.19 -0.07 0.05 -0.01 -0.12 -0.01 -0.03 10 7 -0.05 0.13 0.17 0.01 -0.01 0.01 0.02 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.02 0.01 0.02 0.06 12 6 -0.02 0.01 0.02 -0.04 0.12 0.11 -0.07 -0.00 0.03 13 6 0.01 0.00 0.00 -0.04 -0.09 0.01 0.07 -0.01 0.02 14 6 0.02 0.03 0.02 0.01 -0.25 0.02 0.09 0.07 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 0.00 0.02 0.02 -0.06 0.03 0.02 -0.03 -0.03 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 -0.00 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.06 0.02 -0.00 -0.04 -0.04 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.04 -0.02 -0.02 20 6 -0.01 0.00 -0.02 0.05 -0.05 0.06 -0.05 -0.01 -0.01 21 6 0.08 0.01 -0.02 0.17 -0.13 -0.01 0.33 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.04 0.01 -0.01 0.00 0.00 23 6 0.08 -0.06 -0.13 0.03 0.02 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.12 -0.04 0.01 -0.02 -0.06 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.01 0.01 -0.01 26 6 0.01 0.16 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.02 0.00 0.01 0.02 0.02 -0.00 -0.00 28 6 -0.05 -0.00 0.16 -0.02 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 0.01 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 0.22 -0.03 0.02 -0.01 -0.04 -0.01 -0.01 32 1 0.02 0.00 0.02 0.04 -0.15 -0.07 0.06 0.03 0.08 33 1 -0.02 0.02 0.03 -0.07 0.19 0.21 -0.10 -0.00 0.03 34 1 -0.05 0.00 0.00 0.02 -0.06 0.03 0.07 -0.03 -0.04 35 1 0.02 -0.01 -0.03 0.06 -0.05 0.02 0.01 -0.06 -0.06 36 1 0.12 -0.01 0.13 0.42 -0.12 -0.12 0.66 -0.02 0.23 37 1 0.12 -0.05 -0.09 0.10 0.01 -0.04 0.24 -0.02 0.07 38 1 0.02 0.16 -0.13 0.03 -0.02 0.05 0.05 0.01 -0.01 39 1 0.05 -0.09 -0.12 0.01 0.03 0.04 0.04 -0.00 -0.00 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.04 0.02 0.01 0.02 41 1 -0.05 0.28 0.19 0.05 -0.05 -0.01 0.06 0.02 0.02 42 1 0.02 0.00 0.01 -0.19 -0.08 0.20 0.17 -0.04 0.04 43 1 0.02 -0.00 -0.01 0.08 -0.12 -0.10 0.04 -0.09 -0.03 25 26 27 A A A Frequencies -- 371.6711 382.6829 396.1834 Red. masses -- 7.6394 3.3535 2.0607 Frc consts -- 0.6218 0.2894 0.1906 IR Inten -- 5.0321 26.6519 2.3608 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 2 9 0.07 -0.01 -0.18 -0.07 0.14 -0.07 0.01 -0.03 0.01 3 9 -0.07 0.04 0.18 0.01 0.08 -0.01 0.02 0.02 0.01 4 8 -0.00 0.03 0.00 -0.03 0.10 -0.07 -0.05 -0.05 0.02 5 1 -0.02 0.06 0.06 -0.16 0.13 0.69 -0.04 -0.02 -0.14 6 7 0.01 -0.00 0.02 0.00 0.01 -0.04 -0.01 0.02 -0.04 7 7 -0.02 0.01 -0.01 0.01 -0.03 0.03 0.01 -0.04 0.07 8 7 -0.03 0.02 -0.01 0.02 -0.04 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 -0.00 -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 -0.04 -0.03 0.03 -0.06 -0.03 13 6 0.04 -0.03 0.02 -0.01 0.08 -0.01 -0.09 0.15 -0.06 14 6 0.03 0.02 -0.00 -0.00 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.11 0.02 -0.11 -0.00 -0.01 0.04 -0.01 -0.01 0.00 16 6 -0.10 0.00 0.07 0.04 -0.13 0.05 0.02 0.02 -0.04 17 6 -0.23 -0.03 0.14 0.05 -0.13 0.03 -0.01 0.02 -0.01 18 6 -0.25 -0.03 0.23 0.06 -0.14 0.07 -0.02 0.02 0.02 19 6 0.25 -0.06 -0.24 0.03 -0.09 0.02 0.04 -0.01 -0.01 20 6 0.27 -0.00 -0.22 0.03 -0.02 0.06 0.03 -0.01 -0.00 21 6 0.03 0.01 -0.00 -0.10 0.05 -0.01 0.08 -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 -0.02 -0.02 -0.00 0.02 0.00 -0.00 24 6 -0.00 0.00 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.02 -0.01 -0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.01 27 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.01 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.02 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.02 0.00 -0.01 32 1 0.03 -0.02 0.00 -0.03 0.05 0.01 -0.06 0.09 0.05 33 1 -0.04 0.02 0.02 0.04 -0.06 -0.07 0.06 -0.09 -0.09 34 1 -0.08 0.00 0.10 0.13 -0.13 0.15 0.03 0.02 -0.08 35 1 -0.42 0.02 0.46 0.02 -0.18 0.08 -0.04 0.05 0.06 36 1 0.03 0.01 0.01 -0.26 0.06 -0.01 0.22 -0.04 0.02 37 1 0.01 0.01 0.02 -0.06 -0.02 -0.02 0.07 0.00 0.01 38 1 -0.00 -0.01 0.01 -0.02 0.02 -0.04 0.01 -0.00 0.01 39 1 0.00 0.01 0.01 -0.03 -0.02 -0.03 0.04 0.01 0.01 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 -0.00 -0.05 0.03 0.00 0.04 -0.01 0.01 42 1 0.10 -0.05 0.08 -0.08 0.12 -0.17 -0.41 0.28 -0.42 43 1 0.01 -0.11 -0.04 0.03 0.21 0.07 0.11 0.57 0.15 28 29 30 A A A Frequencies -- 406.2118 440.9170 448.0325 Red. masses -- 2.8783 4.9218 5.6207 Frc consts -- 0.2798 0.5637 0.6648 IR Inten -- 0.1615 19.3098 196.9287 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.06 -0.07 0.00 -0.00 -0.01 2 9 -0.00 0.00 -0.00 -0.05 -0.03 -0.04 -0.16 -0.19 -0.13 3 9 -0.00 0.00 -0.00 0.05 0.04 0.02 0.19 0.08 0.15 4 8 0.00 0.00 -0.00 0.03 0.00 -0.07 0.07 -0.02 0.06 5 1 0.00 -0.00 0.02 0.12 -0.06 -0.53 -0.02 -0.11 0.74 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 7 7 0.00 0.00 -0.00 0.04 -0.00 -0.03 0.01 0.01 -0.00 8 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 0.00 9 7 0.00 -0.00 0.00 0.01 -0.10 0.17 -0.02 0.01 -0.03 10 7 -0.00 -0.00 -0.00 0.06 0.02 -0.06 -0.03 0.00 0.01 11 6 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.03 0.00 -0.02 0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.02 -0.03 0.03 -0.01 -0.03 -0.00 14 6 -0.00 0.00 -0.00 -0.06 0.01 0.05 -0.00 -0.01 0.02 15 6 0.00 -0.00 -0.00 -0.05 0.01 0.06 -0.04 0.08 -0.00 16 6 -0.00 -0.00 0.00 0.03 0.02 -0.04 -0.05 0.13 -0.09 17 6 0.00 -0.00 0.00 -0.03 -0.02 -0.04 -0.10 -0.01 -0.21 18 6 0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.02 0.02 -0.08 19 6 -0.00 0.00 0.00 0.05 -0.06 -0.02 -0.02 -0.12 0.09 20 6 -0.00 0.00 0.00 0.01 0.01 0.06 0.07 0.08 0.16 21 6 -0.01 0.00 -0.00 -0.08 -0.01 0.10 0.04 0.01 -0.00 22 6 0.01 0.00 0.00 0.01 0.00 0.13 -0.01 0.01 -0.02 23 6 -0.00 -0.00 -0.00 0.07 -0.14 0.01 -0.02 0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.06 -0.13 0.09 0.02 -0.00 -0.01 25 6 0.01 0.00 0.00 -0.13 0.11 -0.02 0.06 -0.01 -0.00 26 6 -0.20 -0.02 -0.05 0.01 0.10 -0.06 0.00 -0.00 -0.01 27 6 0.20 0.02 0.04 0.08 0.00 -0.04 -0.03 -0.00 -0.01 28 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.03 0.02 0.01 0.01 29 6 -0.20 -0.02 -0.05 0.05 0.08 0.07 -0.03 -0.01 -0.01 30 6 0.20 0.02 0.05 -0.01 0.16 0.01 0.00 -0.01 -0.01 31 6 0.00 -0.00 -0.00 -0.11 -0.13 -0.04 0.05 0.02 0.03 32 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.04 -0.00 -0.01 -0.00 33 1 -0.00 0.00 0.00 0.05 0.00 -0.02 0.00 0.01 0.02 34 1 0.00 -0.00 0.01 0.08 0.02 -0.11 -0.02 0.13 0.08 35 1 0.00 -0.00 -0.00 -0.02 0.03 0.06 0.05 0.22 0.00 36 1 -0.02 0.00 -0.00 -0.11 -0.00 0.08 0.05 0.01 0.00 37 1 0.02 -0.00 0.00 0.15 -0.24 -0.10 -0.03 0.02 0.00 38 1 -0.46 -0.05 -0.10 0.11 0.13 -0.15 -0.03 -0.01 -0.00 39 1 0.42 0.04 0.09 0.20 -0.02 -0.04 -0.08 -0.01 -0.03 40 1 -0.45 -0.04 -0.10 0.14 0.07 0.20 -0.07 -0.02 -0.04 41 1 0.43 0.04 0.10 0.06 0.20 0.06 -0.03 -0.01 -0.01 42 1 0.01 -0.01 0.01 0.07 -0.06 0.11 0.02 -0.04 0.05 43 1 -0.01 -0.02 -0.00 -0.08 -0.13 -0.01 -0.04 -0.07 -0.02 31 32 33 A A A Frequencies -- 457.1328 459.7150 484.3237 Red. masses -- 1.6597 4.7869 5.2571 Frc consts -- 0.2043 0.5960 0.7266 IR Inten -- 22.7297 1.4187 9.8959 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.03 0.06 0.02 -0.02 0.01 0.02 -0.01 2 9 0.05 0.00 0.05 0.00 0.01 0.01 0.01 -0.03 -0.01 3 9 -0.05 -0.05 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 0.03 4 8 0.04 -0.05 0.01 -0.02 -0.01 -0.03 -0.08 0.02 -0.03 5 1 -0.10 -0.10 0.94 0.03 0.02 -0.39 -0.09 0.16 -0.13 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 7 7 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.01 -0.03 0.03 -0.09 -0.04 0.05 -0.03 -0.05 0.06 10 7 0.00 0.01 -0.00 -0.10 -0.00 -0.06 -0.00 -0.00 -0.04 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 12 6 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 13 6 -0.02 -0.01 -0.00 0.00 0.00 0.01 0.06 0.05 0.00 14 6 0.00 -0.04 0.03 0.00 -0.02 0.04 0.06 -0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.04 -0.00 0.06 0.24 -0.06 -0.21 16 6 0.01 0.02 -0.02 0.04 0.01 -0.03 -0.16 0.01 0.11 17 6 0.03 0.06 0.00 -0.00 0.01 0.01 -0.02 0.02 -0.01 18 6 -0.04 0.06 -0.01 -0.04 0.01 0.02 0.10 0.02 -0.10 19 6 -0.01 0.03 -0.03 0.05 -0.01 -0.07 -0.21 -0.04 0.24 20 6 -0.01 -0.01 -0.06 -0.03 -0.01 0.01 0.18 -0.07 -0.13 21 6 0.01 -0.01 0.02 0.05 -0.03 0.08 -0.01 0.01 0.01 22 6 -0.00 0.01 0.02 -0.11 -0.01 0.03 -0.01 0.01 0.03 23 6 0.02 -0.04 -0.00 -0.13 -0.06 -0.04 -0.02 -0.07 0.01 24 6 0.00 -0.04 0.02 0.05 -0.05 0.06 -0.01 -0.06 0.05 25 6 -0.00 0.03 -0.01 0.25 0.08 0.07 0.02 0.04 0.03 26 6 0.00 0.03 -0.02 0.02 0.04 -0.02 0.01 0.03 0.00 27 6 0.00 0.00 -0.02 -0.16 -0.02 -0.05 -0.02 -0.00 -0.01 28 6 -0.00 -0.00 0.00 0.09 -0.00 0.01 0.01 -0.01 -0.01 29 6 -0.00 0.02 0.01 -0.16 0.02 -0.01 -0.03 0.03 0.01 30 6 -0.00 0.04 -0.00 0.01 0.07 0.01 0.00 0.06 0.01 31 6 -0.00 -0.03 0.01 0.27 -0.03 0.05 0.04 -0.05 -0.01 32 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.02 0.02 33 1 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.04 -0.02 -0.02 34 1 -0.03 0.02 0.06 0.09 0.01 -0.13 -0.48 0.02 0.27 35 1 -0.10 0.05 0.04 -0.08 0.01 0.06 0.25 0.06 -0.24 36 1 -0.01 -0.00 -0.02 0.17 -0.03 0.10 -0.04 0.01 -0.01 37 1 0.04 -0.07 -0.04 -0.20 -0.10 -0.12 -0.01 -0.11 -0.05 38 1 0.01 0.03 -0.04 -0.12 0.04 -0.09 -0.00 0.04 -0.04 39 1 0.01 -0.01 -0.03 -0.38 -0.05 -0.11 -0.05 -0.00 -0.01 40 1 -0.00 0.01 0.03 -0.40 -0.01 -0.02 -0.07 0.02 0.05 41 1 -0.01 0.05 0.01 -0.15 0.07 -0.02 -0.02 0.06 0.01 42 1 -0.08 0.01 -0.02 -0.01 0.01 -0.00 -0.06 0.11 -0.13 43 1 0.03 0.04 0.01 0.02 0.02 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 535.6214 539.9670 553.8141 Red. masses -- 6.2978 8.0003 6.2425 Frc consts -- 1.0645 1.3743 1.1281 IR Inten -- 537.6431 49.1417 7.8755 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.05 -0.02 0.15 0.13 -0.07 -0.03 -0.01 2 9 -0.05 0.05 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.04 3 9 0.09 -0.05 0.10 0.04 -0.03 0.05 -0.02 0.04 -0.00 4 8 0.05 -0.10 0.06 0.01 -0.05 0.02 0.07 0.03 -0.02 5 1 0.08 -0.26 0.08 0.06 -0.13 -0.20 0.13 -0.19 -0.05 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 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.01 -0.06 0.04 -0.15 0.01 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.12 0.24 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.10 -0.03 -0.03 -0.05 -0.01 -0.01 -0.17 -0.04 -0.03 14 6 -0.08 -0.03 -0.06 -0.04 -0.02 -0.02 -0.15 0.06 -0.06 15 6 0.01 0.17 -0.10 0.01 0.09 -0.05 -0.05 -0.03 -0.03 16 6 0.04 -0.07 0.09 0.02 -0.03 0.06 -0.03 -0.05 -0.01 17 6 0.06 -0.15 0.03 0.05 -0.08 0.00 0.07 -0.01 -0.03 18 6 0.03 -0.16 0.02 0.02 -0.09 0.00 0.03 -0.01 0.06 19 6 -0.15 0.28 -0.05 -0.09 0.14 -0.02 0.01 0.00 0.07 20 6 -0.01 0.23 -0.13 0.01 0.12 -0.08 0.08 -0.03 -0.05 21 6 0.04 -0.07 -0.03 0.02 -0.04 0.00 0.03 0.08 0.02 22 6 -0.04 -0.03 -0.02 -0.05 0.00 0.02 0.37 0.03 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.14 0.05 0.11 -0.00 0.03 24 6 -0.02 0.03 0.04 0.01 -0.12 -0.05 -0.16 0.01 -0.05 25 6 -0.02 0.04 0.11 0.06 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.10 0.05 0.03 -0.21 0.11 0.00 0.02 27 6 -0.02 -0.02 0.09 0.03 0.05 -0.20 -0.09 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.06 -0.12 -0.01 -0.02 29 6 -0.02 0.07 0.06 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.16 0.09 -0.00 0.02 31 6 0.03 -0.03 -0.11 -0.04 0.00 0.26 0.24 0.05 0.05 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.02 33 1 0.04 0.01 0.02 0.03 0.00 0.01 0.09 0.01 0.02 34 1 0.12 -0.07 0.32 0.02 -0.03 0.18 -0.16 -0.05 0.08 35 1 -0.02 -0.40 -0.12 -0.04 -0.22 -0.04 -0.03 -0.00 0.13 36 1 0.25 -0.08 0.00 0.17 -0.05 0.03 -0.17 0.10 -0.03 37 1 0.06 -0.00 -0.04 0.01 -0.18 -0.00 0.24 0.01 0.08 38 1 -0.02 -0.00 0.06 0.05 0.02 -0.15 0.26 0.02 0.06 39 1 -0.05 0.05 0.14 0.07 -0.09 -0.31 -0.01 -0.01 -0.01 40 1 -0.04 0.05 0.14 0.06 -0.08 -0.28 0.01 -0.01 -0.01 41 1 -0.02 0.04 0.05 0.04 -0.05 -0.12 0.24 0.02 0.05 42 1 -0.14 -0.03 0.00 -0.07 -0.01 -0.00 -0.02 -0.10 0.12 43 1 -0.12 -0.03 -0.01 -0.05 -0.00 -0.00 -0.36 -0.20 -0.03 37 38 39 A A A Frequencies -- 560.6751 574.6035 579.1208 Red. masses -- 3.6716 6.8545 3.6848 Frc consts -- 0.6800 1.3334 0.7281 IR Inten -- 49.0365 15.4651 51.1293 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.00 0.01 0.04 -0.01 0.02 -0.00 -0.00 2 9 -0.01 -0.00 0.05 -0.01 0.01 0.00 -0.02 0.01 0.00 3 9 -0.04 0.02 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 4 8 0.05 0.05 -0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 5 1 0.10 -0.13 -0.10 -0.02 0.04 -0.04 -0.04 0.07 -0.02 6 7 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.05 0.03 0.01 0.04 -0.03 0.01 0.11 0.02 0.01 10 7 0.03 0.00 0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.04 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.12 -0.03 -0.01 0.04 0.01 0.02 0.07 0.01 0.02 14 6 -0.10 0.05 0.00 0.03 -0.01 0.04 0.05 -0.02 0.03 15 6 -0.07 -0.03 0.03 0.01 0.02 0.04 -0.01 0.01 0.05 16 6 -0.06 -0.01 0.01 -0.00 0.03 0.03 -0.01 0.03 0.03 17 6 0.20 0.00 -0.17 0.05 -0.00 -0.05 0.08 0.00 -0.08 18 6 -0.01 0.01 0.06 -0.03 -0.01 -0.02 -0.04 0.00 -0.00 19 6 -0.01 -0.04 0.06 -0.03 -0.02 -0.02 -0.01 -0.02 -0.03 20 6 0.13 -0.05 -0.09 0.01 0.01 -0.02 0.00 0.01 -0.01 21 6 0.06 0.06 0.06 -0.03 -0.04 0.02 -0.02 -0.03 -0.01 22 6 -0.15 0.03 -0.04 -0.05 -0.05 0.01 -0.16 -0.01 -0.04 23 6 -0.04 0.02 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.00 24 6 0.05 0.02 0.00 0.00 -0.02 0.01 0.02 0.02 0.00 25 6 0.03 -0.00 0.00 -0.05 0.11 -0.07 -0.17 -0.04 -0.02 26 6 -0.04 -0.01 -0.01 0.01 0.11 -0.04 0.04 -0.02 0.02 27 6 0.03 0.00 0.00 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 0.06 0.01 0.01 -0.06 -0.16 0.05 -0.21 0.01 -0.06 29 6 0.03 -0.00 0.00 0.00 -0.23 0.04 -0.02 0.05 -0.01 30 6 -0.03 -0.01 -0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 -0.10 0.00 -0.02 0.06 0.51 -0.16 0.23 -0.08 0.08 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.39 -0.01 0.22 -0.07 0.03 0.08 -0.11 0.03 0.10 35 1 -0.30 0.02 0.39 -0.12 -0.02 0.07 -0.18 -0.01 0.15 36 1 0.35 0.04 0.14 -0.03 -0.05 0.05 0.09 -0.04 0.02 37 1 -0.05 0.05 0.01 -0.01 -0.05 -0.03 -0.05 0.04 0.00 38 1 -0.12 -0.02 -0.03 0.17 0.15 -0.20 0.41 0.01 0.15 39 1 -0.03 -0.01 -0.01 0.14 -0.33 0.01 0.34 0.11 0.09 40 1 -0.03 -0.01 -0.01 0.07 -0.26 0.23 0.33 0.09 0.04 41 1 -0.12 -0.02 -0.03 0.09 0.25 0.09 0.43 -0.02 0.09 42 1 0.00 -0.08 0.10 0.01 0.03 -0.02 0.03 0.03 -0.03 43 1 -0.25 -0.15 -0.02 0.09 0.05 0.02 0.12 0.06 0.01 40 41 42 A A A Frequencies -- 588.0550 600.0795 630.5562 Red. masses -- 3.8870 7.9037 8.4011 Frc consts -- 0.7920 1.6769 1.9680 IR Inten -- 143.4115 7.1736 847.2069 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.04 -0.02 -0.02 0.16 0.09 -0.00 -0.16 -0.03 2 9 -0.04 0.03 0.01 -0.02 -0.09 0.00 -0.11 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.07 -0.05 -0.05 0.03 -0.06 4 8 -0.06 -0.03 0.00 -0.02 0.05 0.08 -0.05 -0.08 -0.05 5 1 -0.07 0.14 -0.18 -0.04 0.12 0.08 -0.10 0.08 0.04 6 7 0.02 0.00 0.01 0.01 0.02 0.06 0.06 -0.00 -0.00 7 7 -0.04 -0.00 -0.01 -0.06 0.01 0.04 -0.09 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.07 0.00 -0.06 0.03 -0.21 -0.09 -0.05 0.14 0.16 10 7 0.02 0.01 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.00 0.01 0.00 0.02 0.06 0.02 -0.00 -0.01 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.00 -0.04 13 6 0.13 0.03 0.02 0.08 -0.01 -0.10 0.17 0.03 0.08 14 6 0.09 -0.04 0.05 0.07 0.04 -0.20 0.08 -0.07 0.06 15 6 -0.02 0.04 0.12 -0.11 -0.06 -0.06 -0.04 -0.05 -0.02 16 6 -0.02 0.07 0.09 -0.11 -0.11 -0.06 -0.07 -0.11 -0.04 17 6 0.18 -0.01 -0.17 0.08 -0.02 -0.11 0.03 -0.04 -0.09 18 6 -0.10 -0.02 -0.02 0.10 0.04 0.18 0.14 0.05 0.20 19 6 -0.04 -0.04 -0.07 0.17 0.15 0.04 0.13 0.38 0.06 20 6 0.01 0.04 -0.04 -0.06 -0.02 0.09 -0.05 0.03 -0.01 21 6 -0.06 -0.08 -0.02 0.07 0.01 -0.22 -0.04 0.05 0.07 22 6 0.20 -0.08 0.06 0.03 -0.07 -0.17 0.01 0.18 0.15 23 6 0.03 0.03 0.01 -0.02 -0.14 0.08 0.02 0.02 -0.08 24 6 -0.03 0.02 -0.01 -0.01 -0.12 0.01 -0.00 0.04 0.03 25 6 0.05 -0.01 0.02 -0.01 0.03 0.03 0.01 -0.00 -0.02 26 6 -0.00 -0.02 0.01 -0.02 0.05 0.08 0.02 -0.02 -0.07 27 6 -0.01 0.02 -0.00 -0.02 -0.01 0.09 0.02 -0.01 -0.08 28 6 0.07 0.02 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.02 -0.00 -0.01 0.02 0.04 0.01 -0.02 -0.02 30 6 -0.01 -0.02 0.01 -0.01 0.05 0.02 0.01 -0.00 -0.02 31 6 -0.06 -0.05 -0.01 0.02 -0.05 -0.05 -0.01 0.06 0.03 32 1 0.02 0.00 0.01 0.02 0.02 0.06 0.03 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.14 0.00 0.04 -0.28 -0.02 -0.09 34 1 -0.22 0.08 0.25 -0.23 -0.11 -0.00 -0.16 -0.11 0.03 35 1 -0.40 -0.08 0.27 -0.06 0.10 0.40 0.07 0.06 0.26 36 1 -0.41 -0.07 -0.09 0.11 0.00 -0.14 -0.07 0.08 -0.12 37 1 0.01 0.03 0.00 0.02 -0.25 -0.06 -0.01 0.08 -0.00 38 1 -0.13 -0.04 0.01 -0.03 0.05 0.05 0.02 -0.02 -0.09 39 1 -0.14 0.03 -0.01 -0.04 0.01 0.11 0.02 -0.05 -0.11 40 1 -0.12 0.01 -0.05 -0.03 0.01 0.10 -0.00 -0.01 -0.04 41 1 -0.12 -0.05 -0.03 -0.02 0.06 0.02 -0.00 0.00 -0.02 42 1 0.04 0.06 -0.06 0.15 -0.03 -0.06 0.01 0.09 -0.03 43 1 0.23 0.12 0.03 -0.02 -0.07 -0.08 0.32 0.17 0.09 43 44 45 A A A Frequencies -- 647.3608 657.2150 661.1644 Red. masses -- 6.5264 3.9194 6.9670 Frc consts -- 1.6115 0.9974 1.7944 IR Inten -- 261.8285 64.5851 34.8414 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.05 0.00 0.02 0.00 -0.01 -0.03 0.03 2 9 0.04 0.07 0.05 0.03 0.03 0.03 0.01 0.02 0.02 3 9 0.06 -0.01 0.06 0.02 0.01 0.02 0.02 -0.00 0.02 4 8 -0.02 -0.10 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.00 5 1 0.01 -0.07 -0.21 0.03 -0.10 0.05 -0.01 0.01 -0.07 6 7 0.02 0.01 0.05 0.15 -0.00 -0.00 -0.05 0.01 0.02 7 7 -0.06 0.01 0.01 -0.16 -0.02 -0.07 0.03 0.01 0.04 8 7 0.07 0.00 -0.00 0.27 0.02 0.09 -0.07 -0.01 -0.03 9 7 -0.05 0.02 0.07 0.06 -0.02 -0.00 0.01 -0.04 0.05 10 7 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.05 0.01 11 6 -0.00 0.01 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.03 12 6 -0.06 -0.00 0.02 -0.19 -0.01 -0.08 0.05 0.00 0.04 13 6 0.01 -0.03 -0.08 -0.04 0.02 0.08 0.02 -0.02 -0.07 14 6 0.05 -0.06 -0.10 -0.07 0.02 -0.02 0.05 -0.02 -0.05 15 6 0.03 0.02 0.00 -0.02 0.01 -0.01 0.03 0.00 -0.01 16 6 -0.00 0.05 0.06 0.01 0.00 -0.01 -0.01 0.02 0.02 17 6 0.05 -0.00 -0.02 -0.01 0.01 0.02 0.03 0.00 -0.02 18 6 -0.10 -0.05 -0.07 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.03 -0.12 -0.10 -0.02 -0.07 -0.00 0.00 -0.04 -0.04 20 6 -0.08 0.04 0.06 0.02 -0.01 -0.00 -0.05 0.01 0.04 21 6 0.04 0.27 -0.16 0.01 -0.01 0.01 0.01 0.10 -0.08 22 6 0.02 0.32 -0.04 -0.03 -0.03 -0.02 -0.01 0.11 -0.03 23 6 -0.01 -0.10 0.02 0.01 -0.00 0.01 0.00 -0.10 0.01 24 6 0.05 -0.09 0.03 -0.09 -0.00 -0.03 -0.02 -0.06 0.01 25 6 -0.01 0.04 -0.02 0.01 -0.01 0.01 0.01 -0.07 0.02 26 6 -0.03 0.12 0.05 0.03 -0.04 -0.02 0.07 -0.23 -0.18 27 6 -0.01 -0.02 0.10 -0.01 0.01 -0.05 0.05 0.03 -0.28 28 6 -0.01 -0.04 0.01 0.02 0.02 0.00 0.01 0.06 -0.02 29 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 -0.07 0.20 0.20 30 6 0.01 0.06 -0.11 0.01 -0.01 0.06 -0.06 -0.06 0.31 31 6 0.00 -0.07 0.02 -0.00 0.04 -0.02 -0.00 0.24 -0.10 32 1 0.00 -0.00 0.03 -0.04 -0.01 -0.05 0.02 0.00 0.03 33 1 -0.20 0.01 0.02 -0.72 -0.06 -0.23 0.18 0.03 0.10 34 1 -0.03 0.05 0.07 0.02 0.00 -0.01 -0.05 0.02 0.04 35 1 -0.21 -0.10 -0.00 0.00 -0.02 -0.05 -0.09 -0.03 0.03 36 1 0.11 0.30 -0.43 0.15 -0.02 0.08 0.04 0.11 -0.18 37 1 -0.14 -0.09 0.01 0.20 -0.02 0.05 0.02 -0.14 -0.04 38 1 0.00 0.13 0.01 -0.03 -0.05 -0.01 0.04 -0.24 -0.12 39 1 0.03 -0.05 0.08 -0.08 0.01 -0.05 0.02 0.06 -0.25 40 1 0.04 -0.08 0.01 -0.09 0.03 0.00 -0.09 0.21 0.15 41 1 0.03 0.10 -0.07 -0.04 -0.03 0.04 -0.07 -0.09 0.28 42 1 -0.09 -0.00 -0.11 -0.03 0.01 0.16 -0.00 -0.01 -0.11 43 1 0.05 0.06 -0.03 -0.16 -0.01 0.15 0.07 0.01 -0.08 46 47 48 A A A Frequencies -- 669.9575 688.9533 709.5547 Red. masses -- 3.5786 3.5316 5.0291 Frc consts -- 0.9464 0.9876 1.4918 IR Inten -- 2.9836 29.4311 51.4973 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 2 9 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 4 8 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 0.02 -0.02 -0.04 -0.00 0.02 -0.01 -0.03 0.03 0.02 6 7 0.04 0.00 0.01 0.24 0.02 0.07 -0.00 0.01 0.03 7 7 -0.03 -0.00 -0.01 0.23 0.02 0.06 -0.01 0.01 0.02 8 7 0.06 0.00 0.02 -0.09 -0.01 -0.03 0.02 -0.00 -0.02 9 7 -0.20 -0.02 -0.06 0.01 -0.00 0.00 0.04 -0.03 -0.02 10 7 -0.00 -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 -0.00 0.01 0.02 12 6 -0.04 -0.00 -0.01 -0.10 -0.00 -0.01 -0.01 -0.01 0.02 13 6 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 0.06 -0.01 -0.07 14 6 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.04 -0.03 0.01 15 6 -0.03 0.00 0.01 0.01 -0.00 0.00 -0.22 0.02 0.28 16 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.07 0.03 -0.02 17 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.07 0.00 0.06 18 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.08 0.02 -0.06 19 6 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.11 0.05 0.12 20 6 0.03 -0.00 -0.03 -0.01 0.00 0.01 0.26 -0.04 -0.25 21 6 0.05 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.08 -0.06 22 6 0.08 -0.03 0.02 -0.00 0.00 -0.00 -0.01 0.06 -0.06 23 6 -0.04 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.00 24 6 0.33 -0.00 0.09 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 25 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.09 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 27 6 0.07 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 0.01 28 6 -0.09 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 6 0.05 0.03 0.04 -0.00 -0.00 -0.00 -0.01 0.00 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 -0.04 -0.00 -0.01 -0.81 -0.06 -0.20 0.00 0.00 0.02 33 1 -0.17 -0.01 -0.04 -0.30 -0.01 -0.05 -0.03 0.00 0.04 34 1 0.05 -0.01 -0.04 -0.00 0.00 0.01 0.62 0.02 -0.39 35 1 0.04 -0.01 -0.03 -0.00 0.00 0.01 0.06 0.03 -0.04 36 1 -0.15 -0.00 0.01 -0.02 0.00 -0.01 -0.13 0.09 -0.16 37 1 -0.65 0.01 -0.18 0.02 -0.00 0.00 0.04 -0.05 -0.00 38 1 0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 39 1 0.34 0.04 0.05 -0.01 -0.00 -0.00 -0.05 0.01 0.00 40 1 0.31 0.06 0.09 -0.01 -0.00 -0.00 -0.05 0.00 0.01 41 1 0.09 0.01 0.05 -0.00 -0.00 -0.00 -0.01 0.01 0.03 42 1 -0.03 -0.02 0.03 0.01 -0.01 -0.06 0.07 -0.01 -0.07 43 1 -0.09 -0.03 0.01 0.03 0.00 -0.03 0.08 -0.00 -0.07 49 50 51 A A A Frequencies -- 736.9755 745.6445 751.3588 Red. masses -- 6.6748 3.2510 6.5282 Frc consts -- 2.1360 1.0649 2.1714 IR Inten -- 76.7963 3.5726 76.2898 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.06 -0.00 0.00 -0.00 -0.01 0.02 0.04 2 9 -0.09 -0.06 -0.11 -0.01 -0.01 -0.01 0.07 0.03 0.08 3 9 -0.12 -0.11 -0.11 -0.02 -0.02 -0.02 0.15 0.13 0.13 4 8 0.01 -0.07 -0.06 0.00 0.00 0.00 -0.02 -0.05 -0.05 5 1 0.03 -0.13 -0.12 0.01 -0.01 -0.00 -0.05 0.03 -0.00 6 7 0.01 -0.03 -0.09 -0.00 0.00 0.00 0.02 -0.03 -0.09 7 7 0.03 -0.02 -0.07 -0.01 0.00 0.00 0.05 -0.03 -0.05 8 7 -0.05 0.02 0.06 0.01 0.00 -0.00 -0.12 0.01 0.05 9 7 0.02 -0.10 -0.13 -0.02 0.00 -0.01 0.00 -0.06 -0.09 10 7 0.01 -0.02 -0.06 0.02 0.00 0.01 0.01 -0.01 -0.04 11 6 0.02 -0.03 -0.08 0.00 0.00 0.00 0.01 -0.03 -0.08 12 6 0.03 0.03 -0.06 -0.00 -0.00 0.00 0.03 0.03 -0.06 13 6 -0.13 0.02 0.26 -0.03 -0.01 -0.02 0.08 0.08 0.30 14 6 -0.03 -0.05 0.13 -0.00 0.00 -0.01 -0.00 -0.04 0.12 15 6 0.19 0.07 0.06 0.03 0.02 -0.00 -0.14 -0.13 -0.03 16 6 0.09 0.18 0.12 0.01 0.03 0.02 -0.09 -0.23 -0.11 17 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 18 6 0.06 0.01 0.07 0.01 -0.00 0.01 -0.08 0.03 -0.08 19 6 0.06 0.02 0.03 0.01 -0.01 0.01 -0.07 0.08 -0.06 20 6 -0.01 0.01 0.06 -0.00 0.00 0.01 -0.05 -0.02 -0.08 21 6 0.01 0.21 -0.01 0.02 -0.01 0.01 0.01 0.12 0.02 22 6 0.05 0.03 -0.12 -0.02 -0.01 -0.00 0.03 0.00 -0.06 23 6 -0.01 -0.05 0.01 0.06 0.00 0.01 0.01 -0.02 -0.01 24 6 0.02 -0.04 -0.08 0.08 0.00 0.02 0.04 -0.01 -0.05 25 6 0.03 -0.02 -0.04 -0.24 -0.02 -0.05 -0.04 -0.02 -0.04 26 6 -0.02 0.05 0.03 0.10 0.01 0.02 0.01 0.04 0.02 27 6 0.00 0.04 0.04 -0.12 -0.01 -0.03 -0.03 0.03 0.02 28 6 -0.03 0.01 0.02 0.24 0.02 0.05 0.04 0.01 0.03 29 6 0.00 -0.01 0.06 -0.12 -0.01 -0.03 -0.03 -0.02 0.03 30 6 -0.03 -0.03 0.06 0.12 0.01 0.03 0.01 -0.03 0.05 31 6 0.02 -0.02 -0.04 -0.07 -0.01 -0.02 -0.01 -0.01 -0.03 32 1 0.01 -0.02 -0.08 0.00 -0.00 0.00 -0.02 -0.00 -0.07 33 1 0.08 -0.01 -0.12 -0.02 0.00 0.00 0.19 -0.01 -0.10 34 1 0.14 0.18 0.26 0.01 0.03 0.05 -0.21 -0.22 -0.30 35 1 0.08 0.09 0.12 0.02 0.01 0.02 -0.12 -0.10 -0.14 36 1 0.17 0.20 -0.00 -0.05 -0.01 0.01 0.17 0.12 -0.00 37 1 0.02 -0.07 -0.01 -0.53 0.02 -0.14 -0.12 -0.03 -0.05 38 1 -0.06 0.03 0.09 0.41 0.04 0.09 0.07 0.04 0.09 39 1 0.02 0.05 0.04 -0.26 -0.03 -0.06 -0.05 0.03 0.01 40 1 0.03 -0.00 0.05 -0.29 -0.03 -0.07 -0.05 -0.02 0.01 41 1 -0.06 0.01 0.09 0.37 0.03 0.08 0.07 0.02 0.10 42 1 -0.30 0.07 0.20 -0.03 -0.01 -0.01 -0.01 0.11 0.23 43 1 -0.02 0.15 0.28 -0.04 -0.01 -0.01 0.17 0.11 0.26 52 53 54 A A A Frequencies -- 786.1299 804.5933 809.2253 Red. masses -- 6.9505 2.0580 2.5321 Frc consts -- 2.5308 0.7850 0.9769 IR Inten -- 11.8915 101.8782 139.1627 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.02 0.02 4 8 0.00 0.05 0.02 -0.00 0.03 0.03 0.00 -0.04 -0.05 5 1 0.01 0.03 0.01 -0.00 0.02 0.03 0.00 -0.05 -0.07 6 7 -0.00 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.04 7 7 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.01 8 7 0.03 -0.00 -0.02 -0.04 0.00 0.02 0.06 -0.01 -0.03 9 7 -0.01 0.15 0.05 -0.05 0.04 0.02 0.01 -0.06 -0.05 10 7 0.05 -0.06 -0.18 0.00 0.00 0.01 0.01 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.02 0.03 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.03 13 6 0.01 -0.01 -0.08 0.03 0.05 0.08 -0.02 -0.07 -0.13 14 6 -0.01 0.01 -0.01 -0.01 0.00 -0.06 0.01 -0.01 0.09 15 6 -0.00 0.01 -0.02 -0.03 0.03 -0.01 0.05 -0.05 0.02 16 6 0.00 -0.00 -0.01 -0.02 0.03 0.01 0.04 -0.03 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 18 6 -0.00 -0.01 0.01 0.02 -0.02 0.00 -0.04 0.02 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.04 0.01 -0.00 0.05 -0.02 20 6 -0.00 0.00 0.01 0.02 0.01 0.00 -0.03 -0.02 -0.01 21 6 -0.02 -0.13 0.04 -0.02 -0.08 -0.08 -0.01 0.14 0.11 22 6 -0.02 0.03 0.09 0.05 0.04 0.03 0.01 -0.06 -0.02 23 6 0.01 -0.09 -0.06 -0.15 -0.02 -0.04 -0.12 0.04 -0.02 24 6 0.04 -0.05 -0.13 0.10 -0.02 0.04 0.07 0.02 0.01 25 6 0.05 -0.07 -0.19 -0.04 -0.00 -0.00 -0.03 -0.00 -0.01 26 6 -0.03 0.31 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.01 28 6 -0.03 0.04 0.12 0.05 0.00 0.01 0.04 0.01 0.01 29 6 -0.01 -0.21 0.14 -0.03 0.01 -0.01 -0.03 -0.01 -0.00 30 6 -0.02 -0.22 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 32 1 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 33 1 -0.04 -0.00 0.03 0.08 -0.01 -0.03 -0.13 0.01 0.05 34 1 -0.09 -0.00 0.06 0.17 0.02 -0.08 -0.24 -0.03 0.12 35 1 0.05 -0.00 -0.03 -0.02 0.01 0.08 0.03 -0.01 -0.11 36 1 -0.08 -0.13 0.03 0.25 -0.09 -0.08 -0.23 0.14 0.16 37 1 0.00 -0.02 0.04 0.79 -0.04 0.21 0.70 0.03 0.21 38 1 -0.10 0.27 0.27 0.17 0.02 0.02 0.12 0.02 0.05 39 1 0.01 0.11 -0.15 0.05 -0.00 0.01 0.04 0.01 0.01 40 1 0.02 -0.18 -0.03 0.08 0.02 0.03 0.08 -0.00 0.01 41 1 -0.11 0.04 0.41 0.20 0.03 0.04 0.16 0.00 0.05 42 1 0.07 -0.03 -0.06 0.07 0.03 0.10 -0.08 -0.05 -0.18 43 1 -0.02 -0.05 -0.09 -0.03 -0.01 0.07 0.08 0.02 -0.12 55 56 57 A A A Frequencies -- 843.7894 847.0970 852.7057 Red. masses -- 1.6089 1.3343 4.3678 Frc consts -- 0.6749 0.5641 1.8712 IR Inten -- 86.9226 25.1128 791.4459 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.00 0.06 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.06 -0.03 -0.05 3 9 0.01 0.00 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 0.17 0.02 5 1 -0.01 0.05 0.02 -0.00 -0.03 0.00 0.01 0.29 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 9 7 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.07 0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 6 -0.05 -0.03 -0.01 0.02 0.00 -0.00 -0.18 -0.06 0.02 14 6 0.03 -0.00 0.01 -0.01 0.00 0.00 0.10 -0.06 -0.03 15 6 0.05 -0.01 -0.05 -0.01 0.01 -0.01 0.10 -0.12 0.13 16 6 -0.13 -0.02 0.10 -0.00 0.00 -0.01 0.05 -0.04 0.08 17 6 0.04 0.00 -0.04 -0.01 -0.00 0.00 0.07 0.03 0.00 18 6 0.02 0.03 -0.04 0.01 -0.01 0.00 -0.11 0.08 -0.03 19 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.09 -0.03 20 6 -0.02 0.00 0.01 0.00 0.01 0.00 -0.05 -0.09 -0.04 21 6 0.00 0.03 0.03 -0.01 0.01 0.00 0.05 -0.13 -0.05 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.01 23 6 -0.01 0.03 0.03 0.01 0.00 0.02 0.02 -0.08 -0.15 24 6 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.01 -0.01 -0.06 25 6 0.00 0.00 -0.00 0.05 0.00 0.01 0.01 -0.00 -0.01 26 6 -0.00 0.02 -0.01 -0.10 -0.01 -0.02 -0.02 -0.04 0.01 27 6 0.00 0.02 -0.01 -0.08 -0.00 -0.02 -0.03 -0.04 0.04 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 0.01 -0.01 -0.01 29 6 0.00 -0.02 0.00 0.05 -0.00 0.01 0.01 0.06 0.01 30 6 0.00 -0.02 0.01 0.04 -0.00 0.01 0.02 0.05 -0.01 31 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 33 1 -0.07 0.01 -0.00 0.01 -0.00 0.00 -0.08 0.01 -0.04 34 1 0.70 -0.04 -0.54 -0.01 0.00 0.01 -0.01 -0.04 -0.04 35 1 -0.24 0.02 0.25 -0.00 -0.00 0.02 0.08 0.02 -0.29 36 1 -0.07 0.03 0.06 0.04 0.01 0.02 -0.35 -0.09 -0.25 37 1 0.00 0.04 0.06 -0.01 0.01 0.03 0.19 -0.16 -0.21 38 1 0.01 0.02 0.01 0.61 0.07 0.14 0.17 -0.02 0.02 39 1 0.01 0.00 -0.02 0.59 0.06 0.13 0.14 0.01 0.11 40 1 0.00 -0.02 -0.02 -0.31 -0.04 -0.08 -0.15 0.04 0.02 41 1 -0.00 -0.01 0.01 -0.30 -0.03 -0.06 -0.13 0.04 -0.05 42 1 -0.10 -0.02 -0.03 0.03 0.00 -0.01 -0.32 -0.04 0.07 43 1 -0.00 0.03 0.00 0.01 -0.00 -0.01 -0.15 0.01 0.06 58 59 60 A A A Frequencies -- 868.7014 869.4581 873.1187 Red. masses -- 1.4760 1.6700 1.7237 Frc consts -- 0.6562 0.7438 0.7742 IR Inten -- 20.3290 41.3921 85.2410 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 8 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.04 0.01 5 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.08 -0.04 6 7 0.04 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 8 7 0.05 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 9 7 0.00 -0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.02 -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 0.00 -0.00 -0.00 0.01 -0.00 13 6 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.05 -0.03 0.01 14 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.00 15 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 16 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.05 -0.02 -0.04 17 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.08 -0.00 0.08 18 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.12 0.02 -0.12 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 21 6 0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 22 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 23 6 -0.00 0.01 0.00 0.04 -0.01 0.01 -0.01 0.00 0.03 24 6 0.00 0.00 0.00 -0.08 0.00 -0.02 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.12 0.01 0.03 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.05 -0.00 -0.01 0.00 0.01 -0.00 27 6 0.00 0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 0.09 0.01 0.02 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 -0.10 -0.01 -0.02 0.00 -0.01 -0.00 30 6 0.00 -0.00 0.00 -0.10 -0.01 -0.02 0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.00 0.00 -0.00 32 1 0.13 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 33 1 0.94 0.04 0.21 0.02 0.00 0.00 0.01 0.01 0.00 34 1 0.03 -0.00 -0.02 -0.01 -0.00 0.00 -0.29 -0.02 0.18 35 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.61 -0.00 0.65 36 1 -0.05 0.01 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.05 37 1 0.01 0.01 0.01 -0.13 -0.00 -0.03 -0.01 0.02 0.06 38 1 -0.00 0.00 0.00 0.21 0.02 0.05 -0.01 0.01 -0.00 39 1 -0.00 0.00 -0.01 0.22 0.02 0.05 -0.00 -0.00 -0.02 40 1 -0.01 -0.00 -0.01 0.67 0.07 0.15 -0.01 -0.01 -0.01 41 1 -0.01 -0.00 -0.00 0.57 0.05 0.13 -0.01 -0.01 0.00 42 1 -0.03 -0.00 -0.02 -0.01 -0.00 0.00 -0.13 -0.01 -0.01 43 1 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 0.04 0.04 61 62 63 A A A Frequencies -- 891.4034 898.7457 899.3758 Red. masses -- 3.1444 2.0986 1.4139 Frc consts -- 1.4721 0.9987 0.6738 IR Inten -- 238.0257 47.2301 7.7969 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.09 0.01 -0.00 -0.03 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.03 -0.02 -0.03 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 0.01 0.03 0.02 0.01 0.08 0.00 -0.00 -0.01 -0.00 5 1 -0.01 0.19 -0.04 0.04 -0.07 0.03 -0.01 0.01 -0.00 6 7 0.00 -0.01 -0.03 -0.00 0.00 0.02 0.04 0.00 0.00 7 7 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.03 -0.00 0.01 8 7 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 9 7 0.01 -0.06 0.03 -0.03 -0.04 -0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.18 -0.01 -0.04 12 6 0.01 0.02 -0.01 0.00 -0.01 0.01 0.03 0.00 0.00 13 6 -0.09 -0.02 0.07 0.02 -0.04 -0.03 -0.00 0.01 0.00 14 6 0.11 -0.04 -0.06 -0.05 -0.04 0.03 0.01 0.00 -0.00 15 6 -0.04 0.01 0.02 0.05 -0.05 0.06 -0.00 0.00 -0.00 16 6 0.02 -0.01 -0.03 0.04 -0.03 0.04 -0.00 0.00 -0.00 17 6 0.01 -0.01 -0.02 0.03 0.02 0.02 -0.00 -0.00 -0.00 18 6 -0.05 -0.00 0.05 -0.05 0.05 -0.02 0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 -0.00 0.04 -0.01 0.00 -0.00 0.00 20 6 0.02 0.01 -0.02 -0.01 -0.04 -0.02 0.00 0.00 0.00 21 6 0.11 0.00 -0.06 -0.15 -0.00 -0.09 0.01 -0.00 0.00 22 6 -0.03 0.01 -0.02 0.06 0.00 0.01 -0.00 0.00 -0.00 23 6 -0.06 0.07 0.22 -0.00 0.04 0.08 -0.00 -0.00 0.00 24 6 -0.04 0.02 0.12 -0.01 0.01 0.05 -0.00 -0.00 -0.00 25 6 -0.02 0.02 0.04 -0.01 0.01 0.02 0.00 -0.00 -0.00 26 6 0.00 0.05 -0.03 0.00 0.02 -0.01 -0.00 -0.00 0.00 27 6 0.01 0.06 -0.08 0.01 0.02 -0.03 -0.00 -0.00 0.00 28 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.09 -0.01 0.01 -0.04 -0.00 -0.00 0.00 0.00 30 6 0.01 -0.07 0.02 0.00 -0.03 0.01 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.04 -0.00 -0.02 0.08 -0.02 0.01 0.94 0.07 0.24 33 1 -0.03 0.01 -0.04 -0.03 -0.00 0.01 -0.14 -0.01 -0.04 34 1 -0.13 -0.01 0.07 0.03 -0.03 0.03 -0.01 0.00 0.00 35 1 0.29 -0.00 -0.31 0.05 0.03 -0.15 -0.00 -0.00 0.01 36 1 -0.46 0.05 -0.28 0.89 -0.05 0.06 -0.05 0.00 -0.01 37 1 -0.01 0.17 0.39 -0.17 0.07 0.08 0.01 -0.00 0.00 38 1 -0.02 0.05 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 39 1 0.01 0.00 -0.13 -0.02 0.00 -0.05 0.00 -0.00 0.00 40 1 0.01 -0.08 -0.09 0.00 -0.03 -0.04 0.00 0.00 0.00 41 1 -0.01 -0.08 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 42 1 -0.19 0.00 0.10 -0.06 -0.01 -0.11 0.01 0.00 0.02 43 1 -0.07 0.04 0.10 0.08 0.04 -0.00 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 914.9025 936.7580 970.8195 Red. masses -- 3.5848 5.0704 5.9059 Frc consts -- 1.7679 2.6215 3.2795 IR Inten -- 426.9563 225.4252 13.1813 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.02 0.01 -0.08 0.00 0.00 -0.00 2 9 -0.05 -0.03 -0.06 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.03 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 -0.14 0.00 -0.02 -0.05 -0.01 -0.01 -0.00 0.00 5 1 -0.07 -0.08 0.08 -0.01 -0.05 -0.03 0.03 -0.18 0.01 6 7 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.09 0.34 0.24 7 7 -0.00 -0.07 0.04 -0.00 -0.03 0.02 0.05 -0.09 -0.19 8 7 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.02 -0.17 0.04 9 7 -0.01 -0.06 0.05 0.02 0.22 -0.09 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.05 0.10 -0.25 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.12 0.16 13 6 0.02 0.21 -0.02 -0.00 0.09 -0.04 0.05 -0.04 0.07 14 6 -0.04 0.12 -0.15 -0.03 0.04 0.04 -0.08 0.04 -0.07 15 6 0.10 -0.09 0.09 0.04 -0.02 0.01 0.01 -0.01 0.02 16 6 0.07 -0.02 0.09 0.03 -0.08 0.05 0.02 -0.00 0.02 17 6 0.04 0.03 0.05 0.03 0.01 0.03 0.01 0.01 0.01 18 6 -0.03 0.08 -0.07 -0.03 0.08 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.07 -0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.00 21 6 0.04 0.01 0.00 0.00 -0.01 0.02 0.05 -0.01 0.01 22 6 -0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.01 23 6 0.01 0.07 -0.04 -0.08 -0.26 0.31 -0.00 -0.01 0.01 24 6 -0.02 0.03 0.07 0.05 -0.04 -0.16 0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.08 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.06 0.03 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 -0.00 -0.07 0.08 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.06 -0.01 -0.01 0.11 0.02 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.05 -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 0.09 0.04 -0.03 0.04 0.02 0.14 -0.19 -0.39 33 1 0.02 -0.04 -0.05 0.02 -0.02 -0.01 0.04 -0.41 -0.27 34 1 0.04 -0.01 0.10 0.04 -0.08 0.02 0.04 -0.00 0.04 35 1 -0.20 0.04 0.07 -0.03 0.07 -0.04 -0.04 0.01 0.01 36 1 -0.06 0.01 0.06 -0.04 -0.01 0.06 -0.19 0.00 -0.01 37 1 0.03 0.03 -0.09 -0.17 -0.03 0.64 0.01 -0.01 0.03 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 -0.07 -0.08 -0.02 0.12 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.05 0.10 0.08 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.34 0.22 0.00 0.12 0.01 -0.00 -0.14 43 1 -0.41 -0.31 -0.14 -0.16 -0.15 -0.13 0.01 0.09 0.22 67 68 69 A A A Frequencies -- 982.9357 985.6565 1002.4888 Red. masses -- 1.3426 2.9487 1.3610 Frc consts -- 0.7643 1.6879 0.8059 IR Inten -- 0.6196 174.2628 0.7885 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 -0.01 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.09 0.04 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.01 -0.13 0.01 -0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.04 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.02 -0.06 -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 -0.16 0.09 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.23 -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 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.11 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 -0.00 0.00 24 6 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 25 6 -0.03 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.04 0.01 0.01 27 6 -0.11 -0.01 -0.03 -0.00 -0.00 0.00 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.03 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.08 -0.04 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.06 -0.09 -0.06 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.09 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.09 -0.02 -0.06 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 0.38 -0.01 0.06 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.01 0.00 -0.01 -0.21 -0.02 -0.05 39 1 0.67 0.07 0.15 0.01 -0.00 0.01 0.23 0.02 0.05 40 1 0.22 0.02 0.05 -0.00 0.01 0.01 -0.61 -0.06 -0.14 41 1 -0.24 -0.02 -0.05 -0.00 0.00 -0.00 0.67 0.05 0.14 42 1 0.00 0.00 -0.00 0.14 -0.04 0.31 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.28 -0.24 -0.26 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1012.7093 1019.9021 1028.8569 Red. masses -- 3.6934 5.1150 4.1515 Frc consts -- 2.2318 3.1348 2.5892 IR Inten -- 206.9726 1033.7014 62.5246 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.04 0.03 0.04 0.01 0.01 0.01 3 9 -0.01 -0.02 -0.02 0.05 0.05 0.04 0.01 0.01 0.00 4 8 -0.00 0.11 -0.00 0.01 0.09 0.00 0.00 0.01 -0.00 5 1 0.08 -0.22 -0.08 0.04 -0.14 0.13 -0.03 0.12 0.01 6 7 -0.00 0.04 0.01 -0.00 0.03 -0.00 -0.01 -0.06 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.14 0.04 0.00 0.31 -0.09 8 7 0.03 0.05 -0.01 0.00 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.09 -0.04 0.00 -0.00 -0.02 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.02 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.01 0.01 -0.01 0.05 0.01 0.03 -0.28 -0.03 13 6 0.05 0.08 -0.07 0.05 0.04 -0.04 -0.03 0.13 0.00 14 6 -0.16 -0.15 0.23 -0.10 -0.10 0.01 -0.02 -0.04 0.13 15 6 -0.00 0.06 -0.08 0.08 -0.16 0.07 0.02 -0.03 -0.01 16 6 0.01 -0.10 0.04 -0.06 0.31 -0.06 -0.02 0.06 -0.02 17 6 0.03 0.01 0.02 -0.08 -0.02 -0.07 -0.02 -0.00 -0.02 18 6 -0.01 0.07 -0.03 0.09 -0.23 0.07 0.03 -0.05 0.02 19 6 0.01 -0.03 0.01 -0.01 0.13 -0.02 -0.00 0.03 -0.01 20 6 0.01 0.05 0.03 -0.11 -0.15 -0.08 -0.03 -0.02 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.03 0.03 -0.04 -0.03 22 6 -0.01 0.09 -0.01 -0.01 -0.00 -0.01 -0.00 0.05 -0.01 23 6 0.00 0.07 -0.02 -0.01 -0.04 0.06 -0.00 0.02 0.01 24 6 -0.01 -0.03 0.02 0.01 0.03 -0.02 -0.00 -0.01 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 27 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.04 0.14 0.04 -0.03 0.15 0.04 0.03 -0.33 -0.08 33 1 -0.01 0.02 0.01 -0.02 0.08 0.04 0.07 -0.44 -0.25 34 1 0.11 -0.10 0.06 -0.04 0.32 -0.30 -0.02 0.06 -0.10 35 1 -0.04 0.14 0.07 -0.10 -0.51 0.05 -0.03 -0.11 0.04 36 1 -0.27 0.00 -0.60 -0.03 0.03 -0.13 -0.05 -0.01 -0.30 37 1 0.03 0.08 0.01 -0.04 0.02 0.14 -0.00 0.04 0.04 38 1 0.01 0.00 0.00 -0.02 -0.03 0.06 -0.01 -0.02 0.03 39 1 -0.01 -0.01 -0.01 0.00 0.04 0.02 -0.00 0.03 0.00 40 1 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.02 0.03 41 1 -0.02 -0.01 -0.02 -0.00 0.04 0.02 -0.01 0.03 0.00 42 1 0.19 0.01 0.15 0.05 0.02 0.09 0.24 0.02 0.24 43 1 0.05 -0.18 -0.31 0.03 -0.12 -0.16 -0.27 -0.15 -0.05 73 74 75 A A A Frequencies -- 1032.2471 1083.7609 1143.3711 Red. masses -- 2.9025 2.4103 1.4199 Frc consts -- 1.8222 1.6680 1.0936 IR Inten -- 14.8909 40.8867 9.0601 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 -0.01 -0.00 5 1 0.00 -0.00 0.01 -0.01 0.03 0.01 -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 0.01 -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 -0.13 0.04 0.00 0.03 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 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 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 16 6 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -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 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 21 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.00 0.01 -0.02 0.06 0.08 0.00 -0.01 -0.02 23 6 0.00 0.03 0.00 0.01 0.14 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.00 -0.00 0.02 -0.10 -0.08 -0.00 -0.01 0.01 25 6 0.01 -0.01 -0.02 0.04 -0.08 -0.15 -0.01 -0.04 0.06 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 -0.07 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 0.02 -0.02 -0.01 0.01 0.01 -0.00 0.00 -0.01 35 1 -0.00 -0.03 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 36 1 -0.00 0.00 -0.03 0.02 -0.02 0.01 -0.00 -0.00 -0.00 37 1 -0.01 0.06 0.03 -0.13 0.61 0.56 -0.00 0.00 0.00 38 1 0.06 0.26 -0.37 -0.06 -0.08 0.28 -0.08 0.02 0.36 39 1 0.06 -0.43 -0.10 -0.01 -0.03 0.05 0.10 -0.28 -0.34 40 1 0.07 0.27 -0.35 -0.06 0.06 0.22 -0.11 -0.04 0.51 41 1 0.05 -0.45 -0.12 -0.02 0.16 0.03 0.13 -0.40 -0.41 42 1 0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 -0.02 43 1 -0.01 -0.01 -0.00 -0.02 0.02 0.05 -0.01 0.00 0.01 76 77 78 A A A Frequencies -- 1145.2507 1152.2588 1157.5170 Red. masses -- 2.7430 2.0343 2.0208 Frc consts -- 2.1197 1.5913 1.5953 IR Inten -- 86.0042 126.0395 63.5836 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 3 9 -0.05 -0.04 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.06 0.01 0.01 -0.05 -0.01 -0.00 -0.00 0.00 5 1 0.03 -0.12 0.06 -0.05 0.16 0.04 -0.00 -0.00 0.00 6 7 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.12 0.01 7 7 -0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.01 -0.03 8 7 -0.01 0.05 -0.03 0.00 -0.08 0.06 0.01 -0.02 -0.05 9 7 -0.00 0.02 0.01 0.00 -0.03 -0.02 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 0.20 -0.10 12 6 0.01 -0.06 -0.01 -0.01 0.11 0.01 -0.02 -0.11 0.08 13 6 0.02 0.03 0.01 -0.02 -0.03 -0.03 -0.01 0.00 0.04 14 6 -0.02 -0.12 -0.10 -0.03 0.12 0.10 0.00 0.01 -0.00 15 6 0.03 -0.04 0.04 0.04 -0.02 0.03 0.00 0.00 0.00 16 6 -0.04 -0.03 -0.04 -0.03 0.00 -0.03 -0.00 -0.00 -0.00 17 6 0.03 0.04 0.04 0.03 0.04 0.04 0.00 0.00 0.00 18 6 -0.07 -0.03 -0.07 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 19 6 0.01 0.06 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 20 6 0.18 0.11 0.18 0.06 0.03 0.06 0.01 0.00 0.00 21 6 -0.01 0.06 0.03 0.02 -0.07 -0.04 0.00 -0.00 -0.00 22 6 0.00 -0.03 -0.00 0.00 0.06 -0.01 0.00 0.00 -0.00 23 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 -0.01 -0.00 -0.00 0.01 0.01 -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 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.01 -0.00 -0.00 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 -0.00 -0.01 0.01 0.01 -0.04 -0.03 -0.07 0.69 0.10 33 1 0.03 -0.13 -0.10 -0.04 0.20 0.15 -0.14 0.21 0.59 34 1 -0.26 -0.02 -0.36 -0.26 0.02 -0.39 -0.02 -0.00 -0.02 35 1 -0.27 -0.53 -0.25 -0.14 -0.36 -0.12 -0.01 -0.02 -0.01 36 1 -0.04 0.03 0.26 0.00 -0.06 -0.20 -0.00 -0.00 0.00 37 1 0.01 -0.03 -0.06 -0.01 0.02 0.03 -0.00 0.00 0.01 38 1 -0.00 0.00 0.02 0.01 0.00 -0.03 0.00 0.00 -0.00 39 1 0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.00 0.00 0.00 40 1 -0.01 -0.00 0.05 0.01 -0.00 -0.04 0.00 0.00 -0.00 41 1 0.01 -0.02 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 42 1 -0.13 0.04 0.24 0.34 -0.07 -0.41 -0.04 0.01 0.06 43 1 0.11 -0.03 -0.11 -0.22 0.07 0.21 -0.01 0.02 0.07 79 80 81 A A A Frequencies -- 1188.1397 1202.8878 1217.5325 Red. masses -- 4.1917 1.5000 1.7433 Frc consts -- 3.4864 1.2787 1.5226 IR Inten -- 117.2827 5.6842 10.2566 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.09 -0.08 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.03 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 5 1 -0.00 0.00 0.04 -0.00 0.00 -0.00 -0.03 0.21 -0.06 6 7 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.02 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.00 8 7 0.01 0.05 -0.03 -0.00 -0.01 0.00 -0.00 -0.05 0.02 9 7 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.01 13 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.02 -0.00 14 6 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.07 -0.00 15 6 -0.08 0.08 -0.08 -0.00 -0.00 -0.00 -0.11 -0.01 -0.11 16 6 0.01 0.05 0.01 0.00 0.00 0.00 0.03 0.05 0.02 17 6 0.20 0.21 0.22 -0.00 -0.00 -0.00 0.02 0.05 0.02 18 6 0.11 -0.02 0.11 -0.00 0.00 -0.00 -0.03 0.02 -0.03 19 6 -0.02 -0.17 -0.01 0.00 0.00 0.00 0.06 0.02 0.06 20 6 -0.13 0.00 -0.13 0.00 -0.00 0.00 0.00 -0.08 0.02 21 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.04 0.01 22 6 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.04 0.02 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.02 24 6 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.01 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.01 -0.03 26 6 0.00 -0.00 0.00 -0.00 -0.04 0.03 0.00 -0.01 -0.01 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.00 0.00 0.02 28 6 -0.00 -0.00 0.00 -0.04 0.05 0.16 -0.00 0.01 0.02 29 6 0.00 0.00 -0.00 0.00 0.03 -0.02 -0.00 0.01 0.02 30 6 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.00 -0.01 -0.02 31 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 32 1 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.01 -0.06 -0.04 33 1 0.03 -0.10 -0.09 -0.00 0.01 0.01 -0.04 0.10 0.12 34 1 -0.38 0.09 -0.52 0.01 -0.00 0.01 0.37 0.03 0.51 35 1 -0.01 -0.38 -0.02 -0.01 -0.01 -0.01 -0.26 -0.50 -0.20 36 1 0.02 0.01 0.01 0.01 0.01 -0.03 0.02 0.05 -0.06 37 1 -0.01 0.01 0.02 0.03 -0.10 -0.13 0.03 -0.08 -0.12 38 1 -0.00 -0.00 0.02 -0.06 -0.10 0.33 0.01 0.00 -0.06 39 1 0.00 -0.02 -0.01 0.14 -0.51 -0.39 -0.02 0.06 0.06 40 1 0.00 0.01 -0.02 0.10 0.13 -0.51 -0.02 -0.00 0.10 41 1 -0.01 0.02 0.02 -0.05 0.26 0.13 0.01 -0.04 -0.04 42 1 -0.24 0.02 0.16 0.02 -0.00 -0.01 0.16 -0.01 -0.07 43 1 0.17 -0.00 -0.11 -0.02 -0.00 0.01 -0.11 -0.01 0.06 82 83 84 A A A Frequencies -- 1222.9507 1228.5094 1232.3063 Red. masses -- 2.1581 1.6278 2.5313 Frc consts -- 1.9017 1.4475 2.2648 IR Inten -- 85.3008 27.3905 113.8821 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 4 8 -0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 5 1 0.01 -0.03 0.03 0.00 -0.00 0.02 0.00 0.02 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 0.01 0.00 -0.02 0.03 0.07 0.02 0.02 -0.08 8 7 -0.00 -0.03 0.01 0.02 -0.06 -0.07 -0.03 -0.06 0.12 9 7 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.05 0.03 10 7 0.02 -0.02 -0.06 -0.01 0.01 0.02 -0.01 0.01 0.04 11 6 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.00 0.02 -0.00 12 6 -0.00 0.01 0.01 -0.01 -0.03 0.02 -0.01 0.09 0.01 13 6 0.00 0.02 -0.00 -0.01 0.05 0.04 0.02 0.03 -0.06 14 6 -0.00 -0.04 -0.03 -0.00 -0.07 -0.02 -0.00 -0.12 -0.04 15 6 0.03 -0.00 0.03 0.01 0.00 0.01 0.01 -0.00 0.01 16 6 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 17 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 18 6 0.02 -0.01 0.02 0.01 -0.01 0.01 0.02 -0.01 0.02 19 6 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 20 6 -0.01 0.04 -0.02 -0.01 0.03 -0.01 -0.01 0.05 -0.02 21 6 -0.00 0.02 0.01 -0.00 0.03 0.02 0.00 0.08 0.00 22 6 -0.01 -0.02 0.03 -0.00 -0.03 0.00 -0.01 -0.11 0.01 23 6 -0.02 0.05 0.06 0.00 0.00 -0.00 -0.01 0.06 0.03 24 6 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.04 25 6 0.02 -0.02 -0.09 0.00 -0.01 -0.01 0.02 -0.06 -0.08 26 6 0.02 -0.06 -0.08 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.08 0.00 -0.01 -0.01 0.00 -0.02 -0.00 28 6 -0.05 0.07 0.17 0.02 -0.02 -0.06 0.03 -0.05 -0.12 29 6 -0.02 0.03 0.07 0.00 0.00 -0.01 0.00 0.03 -0.01 30 6 0.02 -0.01 -0.09 -0.00 -0.00 0.02 -0.01 -0.00 0.02 31 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 32 1 0.01 -0.06 -0.03 0.09 -0.51 -0.23 -0.05 0.32 0.12 33 1 -0.03 0.07 0.09 -0.15 0.33 0.59 0.06 -0.10 -0.28 34 1 -0.14 -0.00 -0.20 -0.08 -0.00 -0.10 -0.11 -0.00 -0.15 35 1 0.13 0.22 0.09 0.08 0.15 0.06 0.12 0.22 0.09 36 1 0.03 0.03 -0.11 0.02 0.03 -0.04 0.05 0.10 -0.15 37 1 0.08 -0.24 -0.33 0.01 -0.02 -0.04 0.07 -0.17 -0.28 38 1 0.09 -0.01 -0.42 -0.03 -0.00 0.16 -0.06 -0.00 0.29 39 1 -0.06 0.17 0.21 0.01 -0.03 -0.03 -0.00 0.00 0.01 40 1 -0.06 0.01 0.24 -0.00 -0.00 0.01 -0.04 -0.00 0.15 41 1 0.10 -0.30 -0.33 -0.04 0.12 0.12 -0.08 0.28 0.26 42 1 0.08 0.00 -0.03 0.11 0.02 0.02 0.26 -0.02 -0.14 43 1 -0.10 -0.02 0.05 -0.11 -0.03 0.06 -0.22 -0.05 0.07 85 86 87 A A A Frequencies -- 1245.7960 1255.2399 1288.7450 Red. masses -- 2.2832 4.2670 1.6014 Frc consts -- 2.0878 3.9612 1.5671 IR Inten -- 21.6436 252.8162 93.8684 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 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 0.03 0.00 0.03 0.01 0.02 0.07 -0.04 0.01 5 1 -0.01 0.08 0.02 -0.05 0.39 0.01 -0.14 0.91 0.00 6 7 0.01 -0.02 -0.02 0.00 -0.02 -0.00 -0.01 0.00 0.03 7 7 0.01 0.03 -0.03 0.01 0.01 -0.03 -0.00 -0.02 0.01 8 7 -0.02 -0.07 0.07 -0.01 -0.03 0.03 0.01 0.05 -0.05 9 7 -0.00 0.03 0.01 0.04 -0.18 -0.14 -0.01 0.01 0.04 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 6 -0.01 0.05 0.02 -0.00 0.03 0.01 0.01 -0.02 -0.02 13 6 0.01 0.04 -0.03 0.02 0.02 -0.02 0.03 -0.03 0.03 14 6 -0.00 -0.14 -0.03 -0.01 -0.11 -0.12 -0.14 -0.00 -0.02 15 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.03 0.00 16 6 0.01 -0.00 0.01 0.02 -0.00 0.02 0.02 -0.00 0.03 17 6 0.02 0.02 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 19 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 20 6 -0.01 0.04 -0.02 -0.01 0.04 -0.01 0.01 0.03 0.00 21 6 -0.01 0.05 0.03 -0.05 -0.07 0.15 0.02 0.02 0.00 22 6 0.01 -0.04 -0.02 -0.02 0.24 0.12 0.00 -0.05 -0.03 23 6 0.03 -0.07 -0.10 -0.01 -0.08 0.04 0.00 -0.01 -0.01 24 6 0.01 -0.04 -0.06 0.02 0.19 -0.07 0.00 0.02 -0.00 25 6 -0.04 0.05 0.15 -0.01 0.13 -0.03 0.00 -0.01 -0.01 26 6 0.01 -0.02 -0.02 -0.01 -0.03 0.08 0.00 0.00 -0.01 27 6 0.00 0.03 -0.02 0.01 -0.04 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.02 0.08 0.01 0.04 -0.05 -0.00 -0.01 0.01 29 6 0.01 -0.04 -0.02 -0.00 -0.03 0.03 0.00 0.01 -0.00 30 6 -0.00 0.03 0.01 0.01 -0.06 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 32 1 -0.00 0.05 0.01 -0.02 0.10 0.04 -0.01 0.02 0.03 33 1 -0.01 0.04 -0.00 0.01 -0.02 -0.07 0.01 -0.04 -0.04 34 1 -0.03 -0.00 -0.03 -0.00 -0.01 0.02 -0.04 -0.00 -0.03 35 1 0.08 0.15 0.07 0.06 0.16 0.08 0.03 0.13 0.06 36 1 -0.02 0.03 0.17 -0.05 -0.09 0.36 0.05 0.05 -0.21 37 1 -0.13 0.42 0.55 0.05 -0.29 -0.22 -0.01 0.03 0.06 38 1 0.06 0.04 -0.31 -0.07 -0.08 0.36 -0.00 -0.00 0.01 39 1 0.02 -0.02 -0.06 0.02 -0.08 -0.07 -0.00 0.01 0.02 40 1 0.06 -0.00 -0.25 0.01 -0.02 -0.05 -0.00 0.00 0.01 41 1 0.05 -0.17 -0.15 0.04 -0.20 -0.11 0.00 -0.00 -0.00 42 1 0.23 -0.01 -0.07 0.09 0.00 -0.04 -0.05 0.00 -0.08 43 1 -0.18 -0.06 0.04 -0.11 -0.03 0.04 0.09 0.03 0.03 88 89 90 A A A Frequencies -- 1307.8419 1312.4156 1315.2083 Red. masses -- 2.8596 2.5447 3.1078 Frc consts -- 2.8818 2.5824 3.1673 IR Inten -- 24.8782 177.7352 486.2048 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 -0.06 0.00 -0.03 0.24 -0.02 -0.00 0.04 -0.00 6 7 0.01 0.17 -0.07 0.00 0.02 -0.01 -0.01 -0.03 0.04 7 7 0.04 -0.01 -0.17 0.00 0.00 -0.02 -0.01 -0.01 0.04 8 7 0.02 -0.03 -0.09 -0.00 -0.01 0.00 -0.00 0.04 -0.03 9 7 0.01 0.00 -0.02 0.03 0.02 -0.11 0.06 0.03 -0.21 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.04 -0.17 0.20 -0.00 -0.01 0.02 0.00 0.03 -0.03 12 6 -0.01 -0.05 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 -0.01 0.01 -0.02 0.01 14 6 0.01 0.00 -0.01 -0.04 -0.03 0.01 0.01 0.03 -0.08 15 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.02 0.02 16 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.01 0.00 -0.02 17 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 18 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.03 0.01 19 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -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 0.01 0.00 -0.05 -0.02 -0.01 0.04 0.08 22 6 -0.01 -0.02 0.03 0.01 0.13 -0.02 -0.07 -0.03 0.23 23 6 0.00 -0.00 -0.01 -0.01 0.09 0.06 0.00 0.05 -0.01 24 6 0.00 -0.01 -0.01 -0.02 -0.13 0.05 0.00 -0.15 -0.02 25 6 -0.00 0.01 0.01 -0.00 -0.16 0.07 -0.02 -0.01 0.10 26 6 -0.00 -0.00 0.01 0.01 0.04 -0.05 -0.01 0.01 0.05 27 6 0.00 -0.00 -0.01 -0.01 0.08 0.02 0.01 0.01 -0.04 28 6 0.00 0.01 -0.00 0.00 -0.09 0.03 0.00 0.03 -0.02 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.07 0.00 -0.03 -0.00 30 6 0.00 -0.00 0.00 -0.01 0.07 0.02 -0.00 0.01 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 32 1 -0.18 0.59 0.57 -0.01 0.04 0.04 0.02 -0.07 -0.07 33 1 -0.06 0.07 0.24 -0.02 0.03 0.05 0.02 -0.04 -0.09 34 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.03 0.00 -0.03 35 1 -0.01 -0.02 -0.01 0.04 0.06 0.03 -0.02 -0.07 -0.06 36 1 0.05 0.03 -0.20 -0.19 -0.14 0.73 0.19 0.13 -0.71 37 1 -0.00 0.01 0.01 0.04 -0.09 -0.19 0.03 0.01 -0.08 38 1 0.00 0.00 -0.02 0.05 0.08 -0.26 0.07 0.07 -0.34 39 1 0.00 -0.01 -0.01 0.02 -0.05 -0.08 0.05 -0.13 -0.15 40 1 0.00 -0.00 -0.01 -0.02 0.01 0.08 0.00 -0.03 0.01 41 1 0.00 -0.01 -0.00 -0.05 0.20 0.12 -0.03 0.09 0.07 42 1 0.01 0.01 0.02 -0.06 0.02 0.03 -0.04 0.01 -0.05 43 1 -0.10 0.03 0.15 -0.04 -0.03 0.01 -0.09 0.04 0.13 91 92 93 A A A Frequencies -- 1327.4382 1341.3621 1353.4060 Red. masses -- 2.6884 6.5170 2.2876 Frc consts -- 2.7911 6.9086 2.4688 IR Inten -- 118.5773 7.0033 31.5790 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 -0.02 0.00 5 1 -0.02 0.11 -0.01 0.07 -0.46 -0.02 -0.02 0.09 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.03 -0.15 7 7 0.00 0.00 -0.01 -0.00 -0.03 0.02 0.00 0.06 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.04 -0.07 -0.03 -0.04 0.17 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.02 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.05 -0.03 -0.03 0.13 13 6 0.01 -0.00 -0.01 -0.02 -0.02 0.03 -0.00 -0.00 -0.06 14 6 -0.03 -0.01 0.03 0.09 0.07 0.02 -0.02 0.07 -0.03 15 6 -0.01 -0.03 -0.01 -0.07 -0.30 -0.04 0.00 -0.03 0.01 16 6 0.01 0.01 0.01 0.13 -0.05 0.15 0.02 -0.01 0.02 17 6 -0.00 0.01 -0.00 -0.10 0.30 -0.12 -0.02 0.03 -0.02 18 6 0.00 -0.01 0.00 -0.05 -0.25 -0.05 -0.01 -0.03 -0.02 19 6 -0.00 0.01 -0.00 0.13 -0.03 0.14 0.03 -0.00 0.03 20 6 -0.01 0.01 -0.01 -0.04 0.32 -0.08 -0.01 0.04 -0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.02 22 6 0.01 0.01 -0.05 -0.01 -0.00 0.03 -0.01 -0.01 0.04 23 6 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.01 -0.09 0.03 0.00 -0.01 -0.00 0.00 0.02 -0.01 25 6 -0.00 0.07 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 0.02 26 6 -0.02 -0.03 0.12 -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 0.25 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.02 -0.04 0.09 0.00 -0.00 -0.01 0.00 0.00 -0.02 30 6 0.03 -0.11 -0.08 -0.00 0.00 0.00 -0.00 0.01 0.00 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.03 0.02 -0.01 -0.08 -0.02 -0.06 0.13 34 1 0.00 0.01 0.00 0.13 -0.05 0.13 -0.02 -0.01 -0.02 35 1 0.02 0.03 0.02 0.11 0.16 0.13 -0.01 -0.00 0.00 36 1 -0.10 -0.05 0.36 0.08 0.01 -0.23 0.07 0.03 -0.25 37 1 -0.01 0.07 0.03 0.00 -0.00 -0.01 -0.00 -0.01 0.01 38 1 0.09 0.05 -0.43 0.01 0.01 -0.03 0.02 0.01 -0.09 39 1 0.08 -0.31 -0.21 0.01 -0.01 -0.02 0.02 -0.08 -0.06 40 1 -0.08 -0.10 0.40 -0.00 -0.00 0.00 -0.02 -0.02 0.09 41 1 -0.08 0.30 0.25 -0.00 0.01 0.01 -0.01 0.05 0.04 42 1 -0.04 0.01 0.02 0.06 -0.02 -0.10 -0.26 0.01 0.32 43 1 0.00 -0.02 -0.02 -0.20 0.08 0.26 0.52 -0.08 -0.56 94 95 96 A A A Frequencies -- 1354.9086 1376.8625 1396.6787 Red. masses -- 2.0702 1.3882 2.9886 Frc consts -- 2.2392 1.5506 3.4349 IR Inten -- 508.9862 26.1130 4.4226 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.11 0.01 0.01 -0.05 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.03 -0.00 -0.01 0.01 0.02 0.02 -0.11 7 7 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.05 0.09 0.15 8 7 0.01 0.00 -0.04 0.03 0.00 -0.04 0.00 0.12 -0.06 9 7 -0.01 -0.07 0.04 0.00 0.01 -0.01 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.05 -0.15 -0.17 12 6 0.00 0.01 -0.02 -0.00 0.00 0.02 -0.04 -0.07 0.20 13 6 -0.03 0.00 0.03 -0.12 0.01 0.09 0.02 -0.03 -0.00 14 6 0.03 -0.01 -0.02 0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.01 16 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.01 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.00 0.01 -0.00 18 6 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.02 19 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 21 6 -0.02 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 23 6 -0.00 -0.07 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 0.01 0.17 -0.05 -0.00 -0.04 0.01 -0.00 0.00 -0.00 25 6 -0.00 -0.13 0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.02 0.07 0.08 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.03 -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 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.03 -0.02 0.36 0.03 33 1 0.01 -0.01 -0.05 0.03 -0.06 -0.09 0.09 -0.41 -0.29 34 1 0.01 -0.01 0.01 0.00 0.02 0.01 0.05 -0.01 0.06 35 1 -0.01 -0.01 -0.00 0.04 0.10 0.04 -0.00 -0.06 -0.02 36 1 0.05 0.02 -0.19 -0.02 -0.01 0.04 -0.01 -0.01 0.06 37 1 -0.02 -0.01 0.09 0.01 -0.00 -0.03 0.00 0.00 0.00 38 1 0.07 0.05 -0.35 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.11 -0.39 -0.29 -0.01 0.04 0.03 0.00 -0.00 0.00 40 1 -0.11 -0.10 0.52 0.01 0.01 -0.06 -0.00 -0.00 0.00 41 1 -0.08 0.26 0.22 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.18 -0.03 -0.11 0.61 -0.12 -0.30 0.11 -0.00 -0.38 43 1 0.01 0.04 0.03 0.55 0.10 -0.35 -0.38 -0.00 0.35 97 98 99 A A A Frequencies -- 1399.4849 1428.4926 1442.8215 Red. masses -- 3.1228 3.2311 2.9702 Frc consts -- 3.6035 3.8847 3.6431 IR Inten -- 96.5887 262.9892 99.8293 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 0.02 -0.00 -0.04 0.06 -0.00 0.02 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.00 0.00 0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.01 0.01 -0.03 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.01 -0.01 0.03 0.01 0.00 -0.01 -0.00 13 6 0.02 -0.02 -0.03 -0.01 0.02 0.04 -0.01 -0.00 0.00 14 6 0.04 0.03 0.04 0.00 -0.04 -0.01 -0.01 -0.00 0.01 15 6 -0.13 -0.03 -0.14 -0.00 0.16 -0.01 0.00 -0.01 0.00 16 6 0.05 0.12 0.05 0.10 -0.03 0.11 0.01 0.00 0.01 17 6 0.12 -0.09 0.13 -0.08 -0.11 -0.09 -0.01 -0.00 -0.00 18 6 -0.12 -0.13 -0.12 -0.08 0.02 -0.08 0.00 0.01 0.00 19 6 0.01 0.12 0.01 0.19 -0.00 0.20 0.00 0.00 0.00 20 6 0.07 -0.11 0.09 -0.10 -0.05 -0.10 -0.00 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.04 -0.00 24 6 0.00 0.02 0.00 -0.01 0.00 0.02 -0.00 -0.11 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.05 26 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.04 -0.08 -0.15 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.04 0.03 0.16 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.09 -0.13 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 32 1 0.00 0.01 -0.01 -0.01 0.06 0.02 0.00 -0.01 -0.00 33 1 0.00 -0.02 0.00 0.02 -0.03 -0.07 -0.00 0.00 0.01 34 1 -0.20 0.16 -0.27 -0.49 -0.00 -0.62 -0.01 0.00 -0.01 35 1 0.17 0.71 0.24 -0.19 -0.18 -0.15 -0.00 -0.02 -0.01 36 1 0.01 0.01 -0.06 -0.04 -0.00 0.15 -0.03 -0.00 0.10 37 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 -0.05 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 -0.19 0.43 39 1 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.08 -0.40 -0.16 40 1 -0.01 -0.01 0.03 -0.00 0.00 0.01 -0.05 -0.20 0.31 41 1 0.00 -0.01 0.00 -0.00 0.02 0.01 0.09 -0.44 -0.20 42 1 -0.13 0.01 0.09 0.02 0.04 -0.15 0.04 -0.01 -0.03 43 1 -0.12 0.03 0.14 -0.03 -0.13 -0.08 0.03 0.01 -0.01 100 101 102 A A A Frequencies -- 1455.2460 1462.2712 1480.4883 Red. masses -- 2.3442 4.6796 1.3630 Frc consts -- 2.9250 5.8954 1.7601 IR Inten -- 46.6913 380.6107 5.3527 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.03 0.00 6 7 0.01 0.04 -0.05 -0.00 0.00 0.00 -0.01 -0.01 0.03 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.04 8 7 -0.05 0.18 0.13 0.00 0.00 -0.00 0.01 -0.09 -0.07 9 7 0.00 -0.00 -0.00 0.05 0.05 -0.19 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 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.07 0.01 13 6 -0.03 -0.07 -0.09 -0.00 0.00 0.01 -0.02 -0.00 -0.06 14 6 0.00 -0.03 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 15 6 0.00 0.02 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.01 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.01 -0.02 -0.02 0.00 0.03 0.00 -0.01 -0.01 -0.01 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.02 -0.01 0.02 -0.02 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.02 0.03 -0.05 -0.00 -0.00 0.01 22 6 -0.00 0.00 0.01 -0.03 -0.01 0.09 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.18 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.00 -0.10 0.10 0.38 -0.00 -0.00 0.01 25 6 0.00 -0.01 0.00 0.02 -0.03 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.00 -0.02 0.03 0.06 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.08 -0.04 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.06 -0.00 -0.00 0.00 -0.01 0.13 0.03 33 1 -0.06 0.02 0.25 -0.00 -0.00 0.00 0.03 -0.00 -0.11 34 1 -0.06 -0.00 -0.08 0.06 -0.02 0.08 -0.02 0.00 -0.02 35 1 -0.03 -0.05 -0.03 0.02 0.02 0.02 -0.01 -0.02 -0.01 36 1 -0.02 -0.00 0.07 -0.03 0.01 0.12 0.01 -0.00 -0.02 37 1 -0.00 0.00 0.01 -0.12 0.27 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.06 -0.03 0.27 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.01 -0.07 0.18 0.23 -0.00 0.00 0.01 40 1 0.00 0.01 -0.01 -0.07 -0.00 0.30 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.05 0.18 0.17 -0.00 0.00 0.00 42 1 0.53 -0.23 0.07 0.02 0.01 -0.05 0.18 -0.16 0.71 43 1 0.06 0.52 0.39 0.01 -0.03 -0.03 0.17 0.52 0.28 103 104 105 A A A Frequencies -- 1536.0254 1541.0844 1541.4737 Red. masses -- 3.9528 3.6953 5.6491 Frc consts -- 5.4948 5.1708 7.9086 IR Inten -- 159.8092 86.9969 1014.8251 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 5 1 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.01 6 7 0.02 -0.02 -0.07 0.04 -0.05 -0.13 0.03 -0.04 -0.11 7 7 0.01 -0.05 -0.04 0.02 -0.09 -0.06 0.02 -0.07 -0.05 8 7 0.01 0.01 -0.03 0.02 -0.01 -0.10 0.02 -0.00 -0.08 9 7 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.00 10 7 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.02 0.09 0.07 -0.04 0.16 0.13 -0.03 0.13 0.10 12 6 -0.03 0.02 0.10 -0.06 0.06 0.21 -0.05 0.05 0.17 13 6 0.01 -0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.00 14 6 0.03 0.01 -0.03 -0.01 0.01 0.03 -0.01 -0.03 -0.03 15 6 -0.06 -0.12 -0.05 -0.03 -0.08 -0.03 0.10 0.25 0.09 16 6 0.04 0.07 0.04 0.03 0.04 0.03 -0.09 -0.13 -0.09 17 6 0.01 -0.14 0.01 -0.01 -0.07 -0.00 0.01 0.25 -0.00 18 6 0.02 0.13 0.03 0.02 0.07 0.03 -0.07 -0.25 -0.07 19 6 -0.01 -0.04 -0.00 -0.02 -0.02 -0.02 0.05 0.08 0.05 20 6 -0.00 0.09 -0.01 0.01 0.05 -0.00 -0.01 -0.17 0.01 21 6 -0.07 -0.07 0.20 0.03 0.03 -0.09 -0.03 -0.02 0.08 22 6 0.06 0.06 -0.18 -0.03 -0.03 0.08 0.03 0.03 -0.08 23 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 -0.01 0.03 0.03 24 6 -0.00 -0.08 0.01 -0.01 0.06 0.04 0.00 -0.07 -0.01 25 6 -0.02 0.04 0.09 0.02 -0.05 -0.09 -0.01 0.02 0.04 26 6 0.02 0.04 -0.09 -0.01 -0.03 0.07 0.01 0.02 -0.04 27 6 0.02 -0.09 -0.03 -0.01 0.07 0.03 0.01 -0.04 -0.01 28 6 -0.03 0.05 0.09 0.02 -0.03 -0.08 -0.01 0.03 0.02 29 6 0.01 0.03 -0.08 -0.01 -0.03 0.08 0.00 0.00 -0.02 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.02 0.00 -0.02 -0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.03 -0.23 -0.06 0.06 -0.42 -0.12 0.05 -0.35 -0.10 33 1 0.04 -0.14 -0.14 0.09 -0.28 -0.31 0.07 -0.24 -0.26 34 1 -0.08 0.09 -0.13 -0.05 0.05 -0.07 0.15 -0.16 0.23 35 1 -0.06 -0.11 -0.09 -0.02 -0.08 -0.05 0.09 0.25 0.18 36 1 0.11 -0.02 -0.35 -0.04 0.00 0.14 0.03 -0.00 -0.09 37 1 0.01 0.01 -0.01 -0.01 0.02 0.05 0.01 -0.01 -0.04 38 1 -0.08 -0.03 0.38 0.06 0.02 -0.31 -0.03 -0.01 0.15 39 1 -0.07 0.21 0.23 0.06 -0.18 -0.19 -0.02 0.07 0.08 40 1 -0.07 -0.03 0.31 0.06 0.02 -0.27 -0.02 -0.01 0.09 41 1 -0.07 0.19 0.21 0.06 -0.17 -0.18 -0.02 0.05 0.06 42 1 -0.05 0.01 -0.00 0.02 -0.02 0.06 0.07 -0.04 0.08 43 1 -0.06 -0.01 0.05 -0.03 0.08 0.11 -0.05 0.12 0.15 106 107 108 A A A Frequencies -- 1550.4791 1592.9522 1611.3915 Red. masses -- 4.2370 6.3530 7.5693 Frc consts -- 6.0013 9.4980 11.5799 IR Inten -- 132.5948 0.7216 56.0835 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 8 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.03 6 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.05 -0.04 0.00 0.04 -0.00 0.00 0.01 -0.00 10 7 -0.01 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.03 15 6 0.00 0.02 -0.00 0.00 0.01 0.00 -0.11 0.09 -0.12 16 6 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.26 -0.10 0.30 17 6 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.20 0.20 -0.24 18 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.13 0.01 0.13 19 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.22 0.05 -0.24 20 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.13 -0.24 0.17 21 6 -0.08 -0.08 0.24 -0.02 -0.02 0.06 -0.02 -0.01 0.05 22 6 0.07 0.07 -0.23 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.03 0.18 -0.01 -0.08 0.06 -0.00 -0.00 0.02 25 6 0.04 -0.10 -0.13 0.00 0.33 -0.15 0.00 0.01 -0.01 26 6 -0.01 -0.02 0.04 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.02 0.06 0.06 -0.04 0.26 0.05 -0.00 0.01 0.00 28 6 0.03 0.02 -0.14 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.03 -0.07 0.14 0.01 0.15 -0.13 -0.00 0.00 -0.00 30 6 -0.02 0.12 0.03 0.03 -0.22 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.01 0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.02 0.06 0.08 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.36 -0.07 -0.44 35 1 -0.01 0.03 0.01 -0.00 0.01 0.00 0.02 -0.23 0.07 36 1 0.12 -0.02 -0.38 0.03 -0.00 -0.08 0.02 0.01 -0.11 37 1 -0.03 0.09 0.14 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.06 0.02 -0.28 0.10 -0.11 -0.39 0.00 -0.00 -0.01 39 1 0.06 -0.23 -0.18 0.10 -0.21 -0.36 0.00 -0.01 -0.01 40 1 0.09 0.01 -0.40 -0.06 0.10 0.23 -0.00 0.00 0.00 41 1 0.09 -0.25 -0.29 -0.06 0.08 0.25 -0.00 0.00 0.00 42 1 -0.03 0.02 -0.03 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.03 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 109 110 111 A A A Frequencies -- 1644.9557 2325.3625 3091.2407 Red. masses -- 5.6246 12.6808 1.0655 Frc consts -- 8.9670 40.3998 5.9991 IR Inten -- 19.2858 231.3981 9.7432 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -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 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.02 -0.28 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.19 0.27 0.73 0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.33 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.34 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.37 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.53 0.59 112 113 114 A A A Frequencies -- 3138.6422 3175.3691 3194.0416 Red. masses -- 1.0886 1.1014 1.0887 Frc consts -- 6.3185 6.5429 6.5438 IR Inten -- 120.2518 0.8355 5.0054 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 0.64 -0.48 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.05 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.77 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 42 1 -0.00 -0.00 -0.00 0.23 0.89 0.13 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.19 0.21 -0.23 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3198.7330 3203.7083 3206.4715 Red. masses -- 1.0903 1.0882 1.0907 Frc consts -- 6.5725 6.5808 6.6071 IR Inten -- 1.3769 20.8692 2.8075 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.03 0.99 0.03 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 0.00 0.03 0.99 0.12 0.00 0.05 0.01 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 39 1 0.01 0.05 -0.06 0.00 0.00 -0.01 -0.00 -0.00 0.01 40 1 -0.12 0.88 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.27 0.31 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.00 0.01 0.00 43 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3208.0978 3215.0927 3249.8629 Red. masses -- 1.0955 1.0945 1.0975 Frc consts -- 6.6431 6.6657 6.8293 IR Inten -- 8.6197 1.8300 2.3260 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.01 0.04 -0.05 -0.00 -0.00 0.00 -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 -0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.20 -0.41 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.10 0.06 34 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.01 0.05 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.00 38 1 0.08 -0.59 -0.08 -0.01 0.05 0.01 0.00 -0.00 -0.00 39 1 -0.08 -0.50 0.60 0.01 0.04 -0.05 0.00 0.00 -0.00 40 1 0.00 -0.02 -0.00 0.05 -0.40 -0.06 0.00 -0.00 -0.00 41 1 -0.01 -0.05 0.07 -0.10 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3251.5230 3267.6133 3794.6970 Red. masses -- 1.0938 1.1002 1.0664 Frc consts -- 6.8131 6.9213 9.0471 IR Inten -- 33.6341 2.2551 57.4756 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.96 0.21 0.15 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.10 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.08 0.84 -0.52 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.17 0.80 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.09 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5884.64084******************** X -0.20907 -0.69584 0.68710 Y 0.01656 0.70000 0.71395 Z 0.97776 -0.16064 0.13483 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01472 0.00279 0.00263 Rotational constants (GHZ): 0.30669 0.05803 0.05486 Zero-point vibrational energy 790554.9 (Joules/Mol) 188.94716 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.49 26.02 36.05 41.93 57.17 (Kelvin) 61.88 80.45 86.95 121.13 149.10 180.74 199.12 215.21 235.06 246.29 269.35 315.02 338.56 388.20 405.37 413.59 442.40 490.11 508.03 534.75 550.60 570.02 584.45 634.38 644.62 657.71 661.43 696.83 770.64 776.89 796.81 806.69 826.73 833.23 846.08 863.38 907.23 931.41 945.59 951.27 963.92 991.25 1020.89 1060.34 1072.82 1081.04 1131.07 1157.63 1164.29 1214.02 1218.78 1226.85 1249.87 1250.96 1256.22 1282.53 1293.09 1294.00 1316.34 1347.79 1396.79 1414.23 1418.14 1442.36 1457.06 1467.41 1480.30 1485.17 1559.29 1645.06 1647.76 1657.84 1665.41 1709.47 1730.69 1751.76 1759.55 1767.55 1773.01 1792.42 1806.01 1854.22 1881.69 1888.27 1892.29 1909.89 1929.92 1947.25 1949.41 1981.00 2009.51 2013.55 2055.28 2075.90 2093.77 2103.88 2130.09 2210.00 2217.28 2217.84 2230.79 2291.90 2318.43 2366.72 3345.68 4447.61 4515.81 4568.65 4595.51 4602.26 4609.42 4613.40 4615.74 4625.80 4675.83 4678.22 4701.37 5459.72 Zero-point correction= 0.301106 (Hartree/Particle) Thermal correction to Energy= 0.326421 Thermal correction to Enthalpy= 0.327365 Thermal correction to Gibbs Free Energy= 0.241410 Sum of electronic and zero-point Energies= -1754.822821 Sum of electronic and thermal Energies= -1754.797507 Sum of electronic and thermal Enthalpies= -1754.796562 Sum of electronic and thermal Free Energies= -1754.882518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.832 96.449 180.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.041 Vibrational 203.055 90.488 99.864 Vibration 1 0.593 1.986 7.309 Vibration 2 0.593 1.986 6.834 Vibration 3 0.593 1.985 6.187 Vibration 4 0.593 1.984 5.887 Vibration 5 0.594 1.981 5.272 Vibration 6 0.595 1.980 5.116 Vibration 7 0.596 1.975 4.596 Vibration 8 0.597 1.973 4.443 Vibration 9 0.601 1.960 3.791 Vibration 10 0.605 1.946 3.385 Vibration 11 0.611 1.927 3.012 Vibration 12 0.614 1.915 2.826 Vibration 13 0.618 1.903 2.678 Vibration 14 0.623 1.887 2.510 Vibration 15 0.626 1.878 2.422 Vibration 16 0.632 1.857 2.255 Vibration 17 0.647 1.812 1.968 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.729 1.597 Vibration 20 0.681 1.707 1.523 Vibration 21 0.685 1.697 1.489 Vibration 22 0.697 1.659 1.376 Vibration 23 0.720 1.594 1.209 Vibration 24 0.729 1.569 1.152 Vibration 25 0.743 1.530 1.073 Vibration 26 0.752 1.507 1.029 Vibration 27 0.763 1.478 0.977 Vibration 28 0.771 1.457 0.940 Vibration 29 0.801 1.381 0.824 Vibration 30 0.807 1.365 0.802 Vibration 31 0.815 1.345 0.774 Vibration 32 0.818 1.339 0.767 Vibration 33 0.840 1.285 0.698 Vibration 34 0.891 1.171 0.575 Vibration 35 0.895 1.162 0.565 Vibration 36 0.909 1.131 0.536 Vibration 37 0.916 1.116 0.522 Vibration 38 0.931 1.086 0.495 Vibration 39 0.936 1.076 0.487 Vibration 40 0.945 1.057 0.471 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.910592-111 -111.040676 -255.680605 Total V=0 0.287451D+28 27.458564 63.225681 Vib (Bot) 0.965264-127 -127.015354 -292.463661 Vib (Bot) 1 0.145491D+02 1.162835 2.677526 Vib (Bot) 2 0.114553D+02 1.059008 2.438455 Vib (Bot) 3 0.826618D+01 0.917305 2.112172 Vib (Bot) 4 0.710507D+01 0.851569 1.960809 Vib (Bot) 5 0.520716D+01 0.716601 1.650034 Vib (Bot) 6 0.480980D+01 0.682127 1.570656 Vib (Bot) 7 0.369495D+01 0.567608 1.306966 Vib (Bot) 8 0.341675D+01 0.533613 1.228690 Vib (Bot) 9 0.244465D+01 0.388218 0.893904 Vib (Bot) 10 0.197892D+01 0.296427 0.682549 Vib (Bot) 11 0.162463D+01 0.210754 0.485279 Vib (Bot) 12 0.146984D+01 0.167269 0.385152 Vib (Bot) 13 0.135577D+01 0.132185 0.304366 Vib (Bot) 14 0.123612D+01 0.092061 0.211979 Vib (Bot) 15 0.117680D+01 0.070702 0.162798 Vib (Bot) 16 0.107016D+01 0.029450 0.067811 Vib (Bot) 17 0.903826D+00 -0.043915 -0.101119 Vib (Bot) 18 0.835057D+00 -0.078284 -0.180255 Vib (Bot) 19 0.716345D+00 -0.144878 -0.333593 Vib (Bot) 20 0.681769D+00 -0.166363 -0.383064 Vib (Bot) 21 0.666172D+00 -0.176414 -0.406208 Vib (Bot) 22 0.615872D+00 -0.210510 -0.484716 Vib (Bot) 23 0.544874D+00 -0.263704 -0.607201 Vib (Bot) 24 0.521467D+00 -0.282773 -0.651110 Vib (Bot) 25 0.489279D+00 -0.310444 -0.714823 Vib (Bot) 26 0.471580D+00 -0.326445 -0.751667 Vib (Bot) 27 0.451136D+00 -0.345693 -0.795986 Vib (Bot) 28 0.436772D+00 -0.359745 -0.828344 Vib (Bot) 29 0.391785D+00 -0.406952 -0.937042 Vib (Bot) 30 0.383366D+00 -0.416386 -0.958764 Vib (Bot) 31 0.372956D+00 -0.428342 -0.986294 Vib (Bot) 32 0.370072D+00 -0.431713 -0.994057 Vib (Bot) 33 0.344036D+00 -0.463396 -1.067008 Vib (Bot) 34 0.297019D+00 -0.527215 -1.213958 Vib (Bot) 35 0.293425D+00 -0.532503 -1.226135 Vib (Bot) 36 0.282328D+00 -0.549246 -1.264686 Vib (Bot) 37 0.277023D+00 -0.557484 -1.283654 Vib (Bot) 38 0.266627D+00 -0.574096 -1.321906 Vib (Bot) 39 0.263358D+00 -0.579454 -1.334242 Vib (Bot) 40 0.257035D+00 -0.590007 -1.358542 Vib (Bot) 41 0.248812D+00 -0.604128 -1.391056 Vib (V=0) 0.304710D+12 11.483886 26.442625 Vib (V=0) 1 0.150576D+02 1.177757 2.711886 Vib (V=0) 2 0.119662D+02 1.077958 2.482089 Vib (V=0) 3 0.878129D+01 0.943558 2.172623 Vib (V=0) 4 0.762265D+01 0.882106 2.031124 Vib (V=0) 5 0.573111D+01 0.758239 1.745909 Vib (V=0) 6 0.533572D+01 0.727193 1.674424 Vib (V=0) 7 0.422862D+01 0.626199 1.441877 Vib (V=0) 8 0.395314D+01 0.596942 1.374510 Vib (V=0) 9 0.299526D+01 0.476435 1.097032 Vib (V=0) 10 0.254111D+01 0.405023 0.932599 Vib (V=0) 11 0.219983D+01 0.342389 0.788379 Vib (V=0) 12 0.205255D+01 0.312295 0.719085 Vib (V=0) 13 0.194503D+01 0.288925 0.665275 Vib (V=0) 14 0.183342D+01 0.263261 0.606181 Vib (V=0) 15 0.177861D+01 0.250082 0.575835 Vib (V=0) 16 0.168121D+01 0.225621 0.519512 Vib (V=0) 17 0.153291D+01 0.185516 0.427167 Vib (V=0) 18 0.147330D+01 0.168292 0.387507 Vib (V=0) 19 0.137358D+01 0.137855 0.317424 Vib (V=0) 20 0.134546D+01 0.128872 0.296739 Vib (V=0) 21 0.133294D+01 0.124810 0.287385 Vib (V=0) 22 0.129328D+01 0.111694 0.257184 Vib (V=0) 23 0.123952D+01 0.093253 0.214723 Vib (V=0) 24 0.122245D+01 0.087229 0.200853 Vib (V=0) 25 0.119957D+01 0.079024 0.181961 Vib (V=0) 26 0.118730D+01 0.074562 0.171686 Vib (V=0) 27 0.117344D+01 0.069462 0.159941 Vib (V=0) 28 0.116391D+01 0.065918 0.151781 Vib (V=0) 29 0.113521D+01 0.055077 0.126820 Vib (V=0) 30 0.113006D+01 0.053100 0.122267 Vib (V=0) 31 0.112378D+01 0.050680 0.116694 Vib (V=0) 32 0.112206D+01 0.050015 0.115163 Vib (V=0) 33 0.110693D+01 0.044119 0.101588 Vib (V=0) 34 0.108157D+01 0.034054 0.078411 Vib (V=0) 35 0.107974D+01 0.033319 0.076720 Vib (V=0) 36 0.107420D+01 0.031086 0.071579 Vib (V=0) 37 0.107161D+01 0.030038 0.069165 Vib (V=0) 38 0.106665D+01 0.028021 0.064521 Vib (V=0) 39 0.106512D+01 0.027397 0.063085 Vib (V=0) 40 0.106220D+01 0.026206 0.060341 Vib (V=0) 41 0.105849D+01 0.024685 0.056840 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277764D+08 7.443676 17.139697 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001576 -0.000008125 0.000006934 2 9 0.000001614 0.000000788 0.000004215 3 9 0.000009387 0.000008709 0.000010803 4 8 -0.000004867 -0.000018795 -0.000004203 5 1 -0.000000961 0.000000535 0.000001128 6 7 -0.000007661 -0.000005080 -0.000003154 7 7 -0.000000104 0.000000044 -0.000003382 8 7 -0.000006383 -0.000000683 0.000004027 9 7 -0.000000265 -0.000005834 -0.000012191 10 7 0.000001458 0.000000464 0.000006309 11 6 0.000004270 0.000007324 0.000001208 12 6 0.000006880 0.000000270 -0.000007778 13 6 -0.000003620 -0.000000888 0.000004359 14 6 0.000002322 0.000021529 -0.000012398 15 6 0.000005553 -0.000019934 0.000010248 16 6 0.000002200 0.000011013 -0.000001409 17 6 -0.000004517 -0.000011323 -0.000009572 18 6 -0.000003558 0.000013967 0.000002675 19 6 0.000010694 -0.000005135 0.000012845 20 6 -0.000022214 0.000008311 -0.000025033 21 6 -0.000002523 -0.000001014 0.000005167 22 6 0.000002843 0.000015273 0.000002697 23 6 0.000001869 0.000001510 -0.000005465 24 6 0.000000988 -0.000003674 0.000005911 25 6 -0.000000095 -0.000001414 0.000003217 26 6 0.000000882 -0.000006284 -0.000004034 27 6 0.000000537 -0.000002898 0.000007205 28 6 0.000001613 -0.000002407 0.000001952 29 6 0.000000747 0.000005261 -0.000000987 30 6 0.000003067 0.000000782 0.000001095 31 6 0.000001934 -0.000006196 -0.000008444 32 1 -0.000002182 0.000000261 0.000000696 33 1 -0.000000760 0.000004896 0.000000556 34 1 -0.000001954 0.000000932 0.000004925 35 1 -0.000001051 -0.000002013 0.000001576 36 1 -0.000002009 -0.000000120 -0.000001218 37 1 0.000002053 0.000000149 -0.000001635 38 1 -0.000000732 0.000002456 0.000001415 39 1 0.000001850 -0.000000499 -0.000002501 40 1 0.000001979 -0.000003528 -0.000000110 41 1 0.000000071 -0.000001142 0.000002276 42 1 0.000002596 -0.000000162 -0.000000253 43 1 -0.000000376 0.000002675 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025033 RMS 0.000006500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019713 RMS 0.000003052 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 --- 0.00093 0.00209 0.00243 0.00518 0.00568 Eigenvalues --- 0.00779 0.00929 0.01266 0.01496 0.01517 Eigenvalues --- 0.01555 0.01622 0.01724 0.01801 0.01862 Eigenvalues --- 0.01962 0.02176 0.02260 0.02291 0.02315 Eigenvalues --- 0.02373 0.02456 0.02638 0.02682 0.02722 Eigenvalues --- 0.02788 0.02890 0.03141 0.03266 0.03478 Eigenvalues --- 0.03652 0.04207 0.04247 0.04575 0.05106 Eigenvalues --- 0.05651 0.05795 0.06374 0.06445 0.06974 Eigenvalues --- 0.07236 0.08249 0.08312 0.09717 0.10834 Eigenvalues --- 0.10908 0.10999 0.11280 0.11521 0.11669 Eigenvalues --- 0.11720 0.11910 0.11954 0.12552 0.12737 Eigenvalues --- 0.13091 0.14981 0.15662 0.15826 0.15897 Eigenvalues --- 0.17354 0.17469 0.17551 0.17737 0.19230 Eigenvalues --- 0.19282 0.19415 0.19584 0.20090 0.20934 Eigenvalues --- 0.21513 0.22314 0.23037 0.23276 0.23894 Eigenvalues --- 0.25388 0.26262 0.26474 0.26921 0.27792 Eigenvalues --- 0.28836 0.29275 0.30627 0.32961 0.33033 Eigenvalues --- 0.34105 0.34224 0.34578 0.34900 0.35645 Eigenvalues --- 0.35790 0.35830 0.36045 0.36358 0.36370 Eigenvalues --- 0.36391 0.36544 0.36804 0.36904 0.37315 Eigenvalues --- 0.37412 0.37611 0.37829 0.39170 0.41257 Eigenvalues --- 0.41495 0.41589 0.42033 0.42936 0.44215 Eigenvalues --- 0.45274 0.45315 0.46086 0.46971 0.47880 Eigenvalues --- 0.50423 0.50826 0.50936 0.51813 0.51991 Eigenvalues --- 0.54030 0.59737 1.21889 Angle between quadratic step and forces= 79.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00174836 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37651 0.00001 0.00000 0.00007 0.00007 3.37658 R2 3.19340 -0.00000 0.00000 -0.00004 -0.00004 3.19336 R3 2.57970 -0.00000 0.00000 -0.00002 -0.00002 2.57968 R4 2.62562 0.00002 0.00000 0.00008 0.00008 2.62570 R5 1.82403 0.00000 0.00000 0.00001 0.00001 1.82404 R6 2.68332 0.00002 0.00000 0.00009 0.00009 2.68340 R7 2.57716 0.00000 0.00000 0.00002 0.00002 2.57717 R8 2.49744 -0.00000 0.00000 -0.00001 -0.00001 2.49743 R9 2.57424 0.00000 0.00000 0.00001 0.00001 2.57425 R10 2.49515 -0.00000 0.00000 -0.00001 -0.00001 2.49514 R11 2.55293 0.00000 0.00000 0.00001 0.00001 2.55294 R12 2.73983 0.00000 0.00000 0.00001 0.00001 2.73984 R13 2.54210 -0.00001 0.00000 -0.00003 -0.00003 2.54207 R14 2.52826 0.00001 0.00000 0.00002 0.00002 2.52828 R15 2.18442 0.00001 0.00000 0.00001 0.00001 2.18443 R16 2.03970 -0.00000 0.00000 -0.00000 -0.00000 2.03969 R17 2.03725 -0.00000 0.00000 -0.00001 -0.00001 2.03724 R18 2.94884 -0.00000 0.00000 -0.00001 -0.00001 2.94883 R19 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R20 2.06116 -0.00000 0.00000 -0.00000 -0.00000 2.06116 R21 2.96970 -0.00001 0.00000 -0.00011 -0.00011 2.96960 R22 2.80537 0.00000 0.00000 0.00004 0.00004 2.80541 R23 2.64714 -0.00001 0.00000 -0.00002 -0.00002 2.64712 R24 2.63939 0.00001 0.00000 0.00003 0.00003 2.63942 R25 2.61825 -0.00000 0.00000 0.00001 0.00001 2.61826 R26 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R27 2.63302 0.00001 0.00000 0.00002 0.00002 2.63304 R28 2.61884 0.00000 0.00000 0.00001 0.00001 2.61885 R29 2.05401 -0.00000 0.00000 -0.00001 -0.00001 2.05401 R30 2.57916 -0.00001 0.00000 -0.00005 -0.00005 2.57910 R31 2.60767 -0.00000 0.00000 -0.00001 -0.00001 2.60766 R32 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04716 R33 2.66120 -0.00000 0.00000 0.00001 0.00001 2.66121 R34 2.03951 -0.00000 0.00000 -0.00001 -0.00001 2.03950 R35 2.78731 0.00000 0.00000 0.00001 0.00001 2.78733 R36 2.65158 0.00000 0.00000 0.00001 0.00001 2.65158 R37 2.65268 0.00000 0.00000 0.00001 0.00001 2.65269 R38 2.62122 0.00000 0.00000 0.00000 0.00000 2.62123 R39 2.04544 -0.00000 0.00000 -0.00002 -0.00002 2.04542 R40 2.64990 -0.00000 0.00000 -0.00000 -0.00000 2.64990 R41 2.04539 -0.00000 0.00000 -0.00001 -0.00001 2.04538 R42 2.65170 0.00000 0.00000 0.00001 0.00001 2.65170 R43 2.70214 -0.00000 0.00000 -0.00001 -0.00001 2.70213 R44 2.61950 -0.00000 0.00000 -0.00001 -0.00001 2.61949 R45 2.04571 -0.00000 0.00000 -0.00001 -0.00001 2.04571 R46 2.04404 -0.00000 0.00000 -0.00001 -0.00001 2.04403 A1 1.55115 0.00000 0.00000 -0.00001 -0.00001 1.55114 A2 1.92216 -0.00000 0.00000 -0.00005 -0.00005 1.92210 A3 1.79539 -0.00000 0.00000 -0.00001 -0.00001 1.79538 A4 1.79228 0.00000 0.00000 0.00000 0.00000 1.79228 A5 1.90842 -0.00000 0.00000 -0.00001 -0.00001 1.90841 A6 2.11582 -0.00000 0.00000 -0.00002 -0.00002 2.11580 A7 2.25889 0.00000 0.00000 0.00003 0.00003 2.25892 A8 1.96791 0.00000 0.00000 0.00004 0.00004 1.96795 A9 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A10 2.15419 -0.00000 0.00000 -0.00001 -0.00001 2.15418 A11 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A12 1.92519 0.00000 0.00000 0.00001 0.00001 1.92521 A13 2.21270 0.00000 0.00000 0.00003 0.00003 2.21273 A14 2.14529 -0.00001 0.00000 -0.00004 -0.00004 2.14524 A15 1.96950 -0.00000 0.00000 0.00001 0.00001 1.96950 A16 1.87847 -0.00000 0.00000 -0.00003 -0.00003 1.87843 A17 1.90004 0.00000 0.00000 0.00004 0.00004 1.90008 A18 1.92678 0.00000 0.00000 0.00002 0.00002 1.92680 A19 1.87918 -0.00000 0.00000 -0.00000 -0.00000 1.87918 A20 1.90933 -0.00000 0.00000 -0.00002 -0.00002 1.90931 A21 1.82902 0.00000 0.00000 -0.00004 -0.00004 1.82898 A22 1.95611 -0.00000 0.00000 -0.00002 -0.00002 1.95609 A23 1.94829 0.00000 0.00000 -0.00002 -0.00002 1.94828 A24 1.94944 0.00000 0.00000 0.00004 0.00004 1.94947 A25 1.92652 -0.00000 0.00000 -0.00002 -0.00002 1.92650 A26 1.85639 -0.00000 0.00000 0.00006 0.00006 1.85645 A27 2.09729 -0.00000 0.00000 0.00002 0.00002 2.09731 A28 2.13645 0.00001 0.00000 0.00002 0.00002 2.13648 A29 2.04877 -0.00000 0.00000 -0.00004 -0.00004 2.04873 A30 2.07436 0.00001 0.00000 0.00004 0.00004 2.07440 A31 2.14397 -0.00001 0.00000 -0.00007 -0.00007 2.14390 A32 2.06357 0.00000 0.00000 0.00004 0.00004 2.06362 A33 2.05745 -0.00000 0.00000 -0.00000 -0.00000 2.05744 A34 2.08545 0.00001 0.00000 0.00002 0.00002 2.08547 A35 2.13934 -0.00000 0.00000 -0.00002 -0.00002 2.13932 A36 2.06478 -0.00000 0.00000 -0.00002 -0.00002 2.06476 A37 2.07385 -0.00000 0.00000 -0.00001 -0.00001 2.07383 A38 2.14334 0.00000 0.00000 0.00003 0.00003 2.14337 A39 2.07978 0.00000 0.00000 0.00001 0.00001 2.07979 A40 2.04588 -0.00000 0.00000 -0.00003 -0.00003 2.04586 A41 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A42 2.15643 0.00000 0.00000 0.00002 0.00002 2.15646 A43 2.24130 0.00000 0.00000 -0.00001 -0.00001 2.24129 A44 2.03725 -0.00000 0.00000 -0.00000 -0.00000 2.03724 A45 2.00462 -0.00000 0.00000 0.00002 0.00002 2.00464 A46 1.95865 -0.00000 0.00000 -0.00002 -0.00002 1.95862 A47 2.19591 0.00000 0.00000 -0.00002 -0.00002 2.19589 A48 2.12762 0.00000 0.00000 0.00004 0.00004 2.12767 A49 1.95448 0.00000 0.00000 0.00004 0.00004 1.95451 A50 2.09714 -0.00000 0.00000 -0.00004 -0.00004 2.09710 A51 2.23153 -0.00000 0.00000 0.00001 0.00001 2.23154 A52 1.99253 -0.00000 0.00000 -0.00004 -0.00004 1.99249 A53 2.10592 0.00000 0.00000 0.00001 0.00001 2.10593 A54 2.18468 0.00000 0.00000 0.00003 0.00003 2.18471 A55 2.11962 0.00000 0.00000 0.00003 0.00003 2.11965 A56 2.08667 -0.00000 0.00000 -0.00001 -0.00001 2.08667 A57 2.07689 0.00000 0.00000 -0.00002 -0.00002 2.07687 A58 2.10717 -0.00000 0.00000 0.00001 0.00001 2.10718 A59 2.10868 0.00000 0.00000 0.00004 0.00004 2.10872 A60 2.06731 -0.00000 0.00000 -0.00005 -0.00005 2.06726 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A62 2.09815 -0.00000 0.00000 -0.00001 -0.00001 2.09815 A63 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A64 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A65 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A66 2.09579 -0.00000 0.00000 0.00000 0.00000 2.09579 A67 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.09335 0.00000 0.00000 0.00001 0.00001 2.09335 A69 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A70 2.10666 0.00000 0.00000 0.00001 0.00001 2.10667 A71 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A72 2.09356 -0.00000 0.00000 -0.00001 -0.00001 2.09355 A73 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 A74 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D1 -0.00683 0.00000 0.00000 -0.00002 -0.00002 -0.00685 D2 3.08723 0.00000 0.00000 -0.00003 -0.00003 3.08720 D3 0.00040 -0.00000 0.00000 0.00005 0.00005 0.00045 D4 3.13356 0.00000 0.00000 0.00026 0.00026 3.13382 D5 -2.80411 -0.00000 0.00000 -0.00076 -0.00076 -2.80486 D6 -0.68680 0.00000 0.00000 -0.00075 -0.00075 -0.68755 D7 1.39364 -0.00000 0.00000 -0.00070 -0.00070 1.39295 D8 0.00272 -0.00000 0.00000 -0.00005 -0.00005 0.00267 D9 3.13710 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D10 -0.00291 0.00000 0.00000 0.00005 0.00005 -0.00285 D11 3.14052 0.00000 0.00000 0.00002 0.00002 3.14053 D12 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00052 D13 -3.13142 -0.00000 0.00000 -0.00003 -0.00003 -3.13145 D14 -0.00138 0.00000 0.00000 0.00002 0.00002 -0.00136 D15 -3.13589 -0.00000 0.00000 -0.00003 -0.00003 -3.13591 D16 0.00229 -0.00000 0.00000 -0.00004 -0.00004 0.00225 D17 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D18 3.13203 -0.00000 0.00000 0.00001 0.00001 3.13204 D19 -0.01131 0.00000 0.00000 0.00004 0.00004 -0.01127 D20 1.76182 0.00000 0.00000 0.00026 0.00026 1.76207 D21 -0.36837 -0.00000 0.00000 0.00026 0.00026 -0.36812 D22 -2.43620 0.00000 0.00000 0.00028 0.00028 -2.43592 D23 -1.36669 0.00000 0.00000 0.00020 0.00020 -1.36649 D24 2.78630 -0.00000 0.00000 0.00020 0.00020 2.78650 D25 0.71847 0.00000 0.00000 0.00022 0.00022 0.71870 D26 0.01171 0.00000 0.00000 -0.00001 -0.00001 0.01169 D27 -3.08449 0.00000 0.00000 -0.00001 -0.00001 -3.08449 D28 -0.01163 -0.00000 0.00000 0.00006 0.00006 -0.01157 D29 3.14134 -0.00000 0.00000 -0.00008 -0.00008 3.14126 D30 1.13765 0.00000 0.00000 0.00012 0.00012 1.13777 D31 -0.98404 0.00000 0.00000 0.00015 0.00015 -0.98389 D32 -3.04556 0.00000 0.00000 0.00007 0.00007 -3.04549 D33 -3.04277 0.00000 0.00000 0.00009 0.00009 -3.04267 D34 1.11873 0.00000 0.00000 0.00012 0.00012 1.11885 D35 -0.94279 0.00000 0.00000 0.00004 0.00004 -0.94276 D36 -0.95953 -0.00000 0.00000 0.00007 0.00007 -0.95946 D37 -3.08123 -0.00000 0.00000 0.00011 0.00011 -3.08112 D38 1.14044 -0.00000 0.00000 0.00002 0.00002 1.14046 D39 -0.02938 -0.00000 0.00000 0.00001 0.00001 -0.02937 D40 -3.13079 -0.00000 0.00000 0.00002 0.00002 -3.13077 D41 2.01708 0.00000 0.00000 -0.00003 -0.00003 2.01706 D42 -1.08433 0.00000 0.00000 -0.00002 -0.00002 -1.08435 D43 -2.16308 0.00000 0.00000 0.00000 0.00000 -2.16307 D44 1.01870 -0.00000 0.00000 0.00001 0.00001 1.01871 D45 0.08840 0.00000 0.00000 0.00063 0.00063 0.08903 D46 -3.04694 0.00000 0.00000 0.00057 0.00057 -3.04637 D47 -1.93840 0.00000 0.00000 0.00070 0.00070 -1.93770 D48 1.20944 0.00000 0.00000 0.00064 0.00064 1.21008 D49 2.22704 0.00000 0.00000 0.00063 0.00063 2.22768 D50 -0.90830 -0.00000 0.00000 0.00057 0.00057 -0.90773 D51 -3.12010 -0.00000 0.00000 0.00002 0.00002 -3.12009 D52 -0.03390 0.00000 0.00000 0.00016 0.00016 -0.03373 D53 -0.01671 0.00000 0.00000 0.00001 0.00001 -0.01671 D54 3.06949 0.00000 0.00000 0.00016 0.00016 3.06965 D55 0.06317 -0.00000 0.00000 -0.00006 -0.00006 0.06311 D56 -3.12297 0.00000 0.00000 -0.00002 -0.00002 -3.12300 D57 -3.03930 -0.00000 0.00000 -0.00006 -0.00006 -3.03935 D58 0.05774 0.00000 0.00000 -0.00002 -0.00002 0.05773 D59 3.13986 0.00000 0.00000 0.00004 0.00004 3.13990 D60 -0.04882 -0.00000 0.00000 -0.00001 -0.00001 -0.04883 D61 0.05109 -0.00000 0.00000 -0.00010 -0.00010 0.05098 D62 -3.13760 -0.00000 0.00000 -0.00015 -0.00015 -3.13775 D63 -3.11441 -0.00000 0.00000 -0.00003 -0.00003 -3.11444 D64 0.07873 -0.00000 0.00000 -0.00005 -0.00005 0.07868 D65 0.07500 0.00000 0.00000 0.00002 0.00002 0.07502 D66 -3.01504 0.00000 0.00000 0.00001 0.00001 -3.01504 D67 -0.03398 -0.00000 0.00000 -0.00003 -0.00003 -0.03401 D68 3.05388 -0.00000 0.00000 -0.00001 -0.00001 3.05387 D69 3.06419 0.00000 0.00000 0.00007 0.00007 3.06426 D70 -0.03202 -0.00000 0.00000 0.00003 0.00003 -0.03200 D71 0.06362 -0.00000 0.00000 0.00002 0.00002 0.06364 D72 -3.12981 0.00000 0.00000 0.00001 0.00001 -3.12980 D73 -3.08413 -0.00000 0.00000 0.00008 0.00008 -3.08404 D74 0.00563 0.00000 0.00000 0.00008 0.00008 0.00571 D75 0.00622 0.00000 0.00000 -0.00007 -0.00007 0.00615 D76 3.13584 0.00000 0.00000 0.00006 0.00006 3.13591 D77 -3.12613 -0.00000 0.00000 -0.00030 -0.00030 -3.12644 D78 0.00349 -0.00000 0.00000 -0.00017 -0.00017 0.00332 D79 -3.03128 -0.00000 0.00000 -0.00336 -0.00336 -3.03464 D80 0.10912 -0.00000 0.00000 -0.00330 -0.00330 0.10582 D81 0.12302 -0.00000 0.00000 -0.00351 -0.00351 0.11951 D82 -3.01977 -0.00000 0.00000 -0.00345 -0.00345 -3.02322 D83 -3.14054 -0.00000 0.00000 0.00005 0.00005 -3.14049 D84 0.00916 -0.00000 0.00000 -0.00018 -0.00018 0.00898 D85 0.00225 -0.00000 0.00000 -0.00002 -0.00002 0.00223 D86 -3.13124 -0.00000 0.00000 -0.00024 -0.00024 -3.13148 D87 3.13956 0.00000 0.00000 -0.00002 -0.00002 3.13954 D88 0.00038 0.00000 0.00000 -0.00004 -0.00004 0.00034 D89 -0.00320 0.00000 0.00000 0.00004 0.00004 -0.00316 D90 3.14080 0.00000 0.00000 0.00002 0.00002 3.14082 D91 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D92 -3.13929 -0.00000 0.00000 -0.00008 -0.00008 -3.13937 D93 3.13365 0.00000 0.00000 0.00022 0.00022 3.13387 D94 -0.00562 0.00000 0.00000 0.00015 0.00015 -0.00547 D95 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00130 D96 3.14083 -0.00000 0.00000 -0.00002 -0.00002 3.14081 D97 3.13797 0.00000 0.00000 0.00007 0.00007 3.13805 D98 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00303 D99 0.00036 0.00000 0.00000 0.00002 0.00002 0.00038 D100 -3.14152 0.00000 0.00000 0.00004 0.00004 -3.14148 D101 3.14141 0.00000 0.00000 0.00005 0.00005 3.14146 D102 -0.00047 0.00000 0.00000 0.00006 0.00006 -0.00041 D103 0.00191 -0.00000 0.00000 -0.00004 -0.00004 0.00187 D104 3.14108 -0.00000 0.00000 -0.00002 -0.00002 3.14106 D105 -3.13939 -0.00000 0.00000 -0.00006 -0.00006 -3.13945 D106 -0.00022 -0.00000 0.00000 -0.00004 -0.00004 -0.00026 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010472 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-3.115827D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7868 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6899 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3651 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3895 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9652 -DE/DX = 0.0 ! ! R6 R(4,14) 1.42 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3638 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3216 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3622 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R11 R(8,12) 1.351 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4499 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3452 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3379 -DE/DX = 0.0 ! ! R15 R(10,31) 1.156 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0781 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5605 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0859 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0907 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5714 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4846 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3967 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3855 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3933 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3858 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0869 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3648 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3799 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0833 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4082 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0793 -DE/DX = 0.0 ! ! R35 R(24,25) 1.475 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4032 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4037 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3871 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0824 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4023 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0824 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4032 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3862 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0817 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8736 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.1284 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8679 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6902 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3439 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2263 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4264 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.755 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7915 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4253 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7818 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3062 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7803 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9134 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8442 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6263 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8666 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3975 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.669 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3952 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7928 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0758 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.628 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.6965 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.3802 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.367 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1671 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.4111 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.3838 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8543 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.8363 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.2365 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.8827 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4885 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.5743 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.302 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.822 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8062 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.1632 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2189 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.177 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5559 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.4164 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7255 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8572 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2209 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8155 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9064 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9853 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1548 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8579 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.1612 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.6607 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1746 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4467 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5572 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9961 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7326 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8207 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4453 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7946 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2149 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9904 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9429 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9772 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.08 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8302 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9403 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2295 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7035 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.3448 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9516 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.977 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9946 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3927 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8836 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.026 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5547 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.7068 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.3938 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 79.8099 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1532 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7425 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1635 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.9393 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0299 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.4189 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0778 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6746 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1289 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.9692 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.4524 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6457 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.9594 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.0915 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.568 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.2942 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.6549 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 41.1784 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6699 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7285 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6631 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9812 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1895 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.3727 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.494 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.3324 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1053 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.0159 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.9729 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5352 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.3436 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.6827 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.38 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.5687 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1286 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.9349 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3677 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.1012 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.5444 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.0219 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3325 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.6364 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0091 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.7679 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.9328 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.9571 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.878 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.616 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9346 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.142 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3074 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9029 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.798 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9212 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7798 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4442 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5083 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2985 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.7489 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9486 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9736 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.569 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.8332 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.6463 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.324 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.7026 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.327 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3523 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6742 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1316 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1903 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.8719 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.0629 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.8473 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.2179 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9369 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5147 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1279 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4205 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8823 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0193 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1813 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9557 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0014 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8725 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5576 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3136 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0746 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9551 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7968 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1734 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0219 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9936 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9921 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0234 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1072 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9694 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8772 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.015 -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 0.550403D+01 0.139898D+02 0.466651D+02 x 0.176317D+00 0.448154D+00 0.149488D+01 y -0.432090D+01 -0.109826D+02 -0.366341D+02 z 0.340486D+01 0.865430D+01 0.288676D+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 0.673065D+03 0.997379D+02 0.110973D+03 aniso 0.934178D+03 0.138431D+03 0.154025D+03 xx 0.286190D+03 0.424089D+02 0.471863D+02 yx -0.620402D+02 -0.919341D+01 -0.102290D+02 yy 0.569382D+03 0.843737D+02 0.938784D+02 zx 0.100087D+02 0.148314D+01 0.165022D+01 zy -0.293959D+03 -0.435603D+02 -0.484674D+02 zz 0.116362D+04 0.172431D+03 0.191855D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.66394855 17.74656936 1.22341516 9 -0.65749455 10.86505165 -9.37866066 9 5.56637847 19.10035236 -9.32834125 8 4.95523557 14.45370297 -2.74843250 1 3.19183878 13.99336914 -2.67355394 7 10.09504534 9.69774368 -6.70368273 7 9.44998096 13.36407029 -8.80182187 7 9.02842941 13.68075768 -6.28215774 7 3.23220008 22.06911735 -1.11854727 7 -0.76440687 34.41549736 5.11505324 6 10.07926544 10.95435458 -8.95366371 6 9.42259871 11.46663637 -5.07395346 6 8.25365614 16.10400104 -5.26516338 6 5.36091793 16.24012381 -4.70912265 6 3.74836858 15.62924995 -7.12689965 6 2.19923402 13.48353073 -7.18542750 6 0.83709126 12.96761027 -9.36111723 6 0.86234721 14.55734256 -11.45990904 6 2.44292803 16.64499411 -11.41733551 6 3.85244075 17.11140560 -9.30835752 6 4.64005766 18.83156171 -3.91231801 6 3.85300919 19.64435796 -1.56288151 6 2.77303308 20.34289777 2.85532494 6 2.64589418 22.50045770 1.30266816 6 1.91509983 25.05149907 2.15545649 6 1.53439406 25.59569614 4.72251071 6 0.84516385 28.00436404 5.49328515 6 0.52361958 29.92153844 3.69244182 6 0.90247423 29.39866341 1.12056038 6 1.59307031 26.98609791 0.36930656 6 -0.18850452 32.40675873 4.47864733 1 10.55228263 10.07767432 -10.73356781 1 9.20310945 11.24998021 -3.06018338 1 2.08886754 12.15383131 -5.63764673 1 -0.41876254 14.16306286 -13.01627428 1 4.72437194 20.29200080 -5.34441461 1 2.36518295 20.20991934 4.84920532 1 1.78507172 24.15078591 6.14841901 1 0.55949658 28.40766849 7.47806215 1 0.65434483 30.87881011 -0.26959933 1 1.88518995 26.57869275 -1.61230388 1 8.78986294 17.54733820 -6.62162424 1 9.24806936 16.43021348 -3.48946385 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.550403D+01 0.139898D+02 0.466651D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.550403D+01 0.139898D+02 0.466651D+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 0.673065D+03 0.997379D+02 0.110973D+03 aniso 0.934178D+03 0.138431D+03 0.154025D+03 xx 0.284884D+03 0.422154D+02 0.469709D+02 yx -0.476569D+02 -0.706203D+01 -0.785756D+01 yy 0.648781D+03 0.961395D+02 0.106970D+03 zx 0.237598D+02 0.352084D+01 0.391747D+01 zy 0.356875D+03 0.528834D+02 0.588407D+02 zz 0.108553D+04 0.160859D+03 0.178980D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.104296253,5.33 72842742,7.7107780575\F,-0.4173656238,7.4511236427,1.4546162445\F,2.94 26398736,10.1800286521,4.7867454611\O,2.6927795439,5.9188677682,5.0207 362325\H,1.7577063276,5.7224155027,4.8839060099\N,5.3047743379,6.04575 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 15 hours 36 minutes 13.7 seconds. Elapsed time: 0 days 3 hours 54 minutes 16.3 seconds. File lengths (MBytes): RWF= 2382 Int= 0 D2E= 0 Chk= 60 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 08:52:09 2023.