Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_opt_n-octanol.com Output=isavuconazole_2113413_B3LYP_6311Gdp_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-43491.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= 43493. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=n-octanol) ------------------------------------------------------------------- 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=25,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.13129 5.33038 7.72354 F -0.29028 7.47044 1.32544 F 2.89731 10.20974 4.81738 O 2.63403 5.9347 5.02504 H 1.69092 5.76017 4.90966 N 5.24055 6.03249 1.66086 N 4.9672 8.10324 2.53636 N 4.75038 7.14997 3.48558 N 1.85561 7.7105 8.76275 N -0.03331 9.15924 16.00028 C 5.25457 7.38253 1.46893 C 4.91776 5.92427 2.93372 C 4.37796 7.51612 4.8346 C 2.85749 7.33835 5.12389 C 1.98532 8.1362 4.0819 C 1.20026 7.44756 3.14836 C 0.46573 8.16151 2.21319 C 0.4333 9.55774 2.20811 C 1.24445 10.19735 3.11236 C 2.01903 9.53059 4.00981 C 2.50406 7.84482 6.47113 C 2.1594 7.11849 7.59899 C 1.71497 5.48985 9.36948 C 1.61824 6.83076 9.75232 C 1.26899 7.31279 11.10242 C 1.17009 6.43868 12.1953 C 0.83586 6.90958 13.4563 C 0.59225 8.2768 13.6517 C 0.69249 9.15925 12.56599 C 1.02852 8.67978 11.30881 C 0.24639 8.76586 14.95032 H 5.48866 7.8432 0.52075 H 4.7925 5.00895 3.49096 H 1.19426 6.36756 3.07891 H -0.26295 10.07718 1.55462 H 2.50841 8.91876 6.61056 H 1.5473 4.61136 9.97441 H 1.36482 5.37914 12.07412 H 0.76493 6.22554 14.29385 H 0.50623 10.21658 12.71437 H 1.10738 9.36008 10.47037 H 4.66962 8.55219 4.98337 H 4.92303 6.88568 5.54021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7927 estimate D2E/DX2 ! ! R2 R(1,23) 1.7052 estimate D2E/DX2 ! ! R3 R(2,17) 1.3554 estimate D2E/DX2 ! ! R4 R(3,20) 1.3729 estimate D2E/DX2 ! ! R5 R(4,5) 0.966 estimate D2E/DX2 ! ! R6 R(4,14) 1.4248 estimate D2E/DX2 ! ! R7 R(6,11) 1.3637 estimate D2E/DX2 ! ! R8 R(6,12) 1.3176 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3546 estimate D2E/DX2 ! ! R12 R(8,13) 1.4466 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3452 estimate D2E/DX2 ! ! R15 R(10,31) 1.1556 estimate D2E/DX2 ! ! R16 R(11,32) 1.0798 estimate D2E/DX2 ! ! R17 R(12,33) 1.0789 estimate D2E/DX2 ! ! R18 R(13,14) 1.5579 estimate D2E/DX2 ! ! R19 R(13,42) 1.0866 estimate D2E/DX2 ! ! R20 R(13,43) 1.092 estimate D2E/DX2 ! ! R21 R(14,15) 1.5758 estimate D2E/DX2 ! ! R22 R(14,21) 1.4821 estimate D2E/DX2 ! ! R23 R(15,16) 1.4007 estimate D2E/DX2 ! ! R24 R(15,20) 1.3967 estimate D2E/DX2 ! ! R25 R(16,17) 1.387 estimate D2E/DX2 ! ! R26 R(16,34) 1.0822 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.3729 estimate D2E/DX2 ! ! R29 R(18,35) 1.087 estimate D2E/DX2 ! ! R30 R(19,20) 1.3601 estimate D2E/DX2 ! ! R31 R(21,22) 1.3851 estimate D2E/DX2 ! ! R32 R(21,36) 1.083 estimate D2E/DX2 ! ! R33 R(23,24) 1.3978 estimate D2E/DX2 ! ! R34 R(23,37) 1.0797 estimate D2E/DX2 ! ! R35 R(24,25) 1.4755 estimate D2E/DX2 ! ! R36 R(25,26) 1.4029 estimate D2E/DX2 ! ! R37 R(25,30) 1.4032 estimate D2E/DX2 ! ! R38 R(26,27) 1.3869 estimate D2E/DX2 ! ! R39 R(26,38) 1.0841 estimate D2E/DX2 ! ! R40 R(27,28) 1.4024 estimate D2E/DX2 ! ! R41 R(27,39) 1.0837 estimate D2E/DX2 ! ! R42 R(28,29) 1.4027 estimate D2E/DX2 ! ! R43 R(28,31) 1.4301 estimate D2E/DX2 ! ! R44 R(29,30) 1.3868 estimate D2E/DX2 ! ! R45 R(29,40) 1.0838 estimate D2E/DX2 ! ! R46 R(30,41) 1.0826 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7176 estimate D2E/DX2 ! ! A2 A(5,4,14) 109.8401 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6967 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.4776 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2418 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.8984 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.9418 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.1253 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.2395 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6339 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4581 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.6605 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8812 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2996 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4528 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.1445 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2034 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5355 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.1499 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.6319 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.4778 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.2441 estimate D2E/DX2 ! ! A24 A(13,14,15) 111.0773 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.2564 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.2224 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1323 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.7546 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.0316 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5448 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.4443 estimate D2E/DX2 ! ! A32 A(17,16,34) 117.8704 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.3284 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6287 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.9613 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7217 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.6551 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.4892 estimate D2E/DX2 ! ! A39 A(18,19,20) 122.8671 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.6181 estimate D2E/DX2 ! ! A41 A(3,20,19) 120.6604 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.6458 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3424 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.0633 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.5942 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.1246 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.7007 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1211 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7744 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.173 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0459 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.4351 estimate D2E/DX2 ! ! A53 A(9,24,25) 120.0818 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4764 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7309 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.5642 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7048 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.9111 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.611 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.4743 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9698 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.2742 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.7557 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.542 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1269 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.331 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.097 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.7023 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.2007 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7744 estimate D2E/DX2 ! ! A71 A(25,30,41) 119.0625 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.1631 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9069 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9785 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.3811 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.988 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1098 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.0226 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -161.9816 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -41.8399 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 77.7861 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2051 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.784 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2468 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.583 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.0832 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.9945 estimate D2E/DX2 ! ! D14 D(8,7,11,6) -0.077 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.6633 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.2199 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.6175 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 179.0031 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.8343 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 101.8142 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -20.1615 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -138.4 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -76.8469 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 161.1774 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 42.9388 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.6873 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8973 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9965 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.1396 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.2692 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.6363 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.4334 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.1577 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.2093 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.561 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.9698 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.6631 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.5362 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 178.8134 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 111.7316 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.9188 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5163 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 56.8333 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.9769 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8864 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -108.2572 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.8795 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1029 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.7603 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -178.2451 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6477 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4718 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.1257 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.9448 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.1984 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.7733 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.0835 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6975 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.9968 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.5049 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.7944 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.595 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.4652 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 4.746 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -171.1937 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.0903 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.6786 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.4818 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.3105 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.1227 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -179.7551 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -177.0112 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.111 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.59 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6403 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.4576 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5926 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -172.3103 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 7.647 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 8.689 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -171.3538 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7652 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.9311 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2771 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.0266 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7021 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.2164 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.3393 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7422 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.034 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8361 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.2842 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.5178 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1519 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.953 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.6512 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.2439 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0902 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9085 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9851 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0136 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1583 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9241 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.843 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.131289 5.330385 7.723544 2 9 0 -0.290277 7.470441 1.325441 3 9 0 2.897309 10.209745 4.817376 4 8 0 2.634031 5.934702 5.025036 5 1 0 1.690917 5.760170 4.909658 6 7 0 5.240554 6.032490 1.660862 7 7 0 4.967196 8.103236 2.536357 8 7 0 4.750379 7.149967 3.485578 9 7 0 1.855611 7.710500 8.762746 10 7 0 -0.033307 9.159243 16.000279 11 6 0 5.254565 7.382534 1.468934 12 6 0 4.917759 5.924272 2.933718 13 6 0 4.377957 7.516118 4.834603 14 6 0 2.857493 7.338346 5.123887 15 6 0 1.985318 8.136202 4.081903 16 6 0 1.200262 7.447562 3.148356 17 6 0 0.465728 8.161513 2.213191 18 6 0 0.433302 9.557739 2.208111 19 6 0 1.244449 10.197353 3.112360 20 6 0 2.019033 9.530595 4.009811 21 6 0 2.504062 7.844820 6.471125 22 6 0 2.159398 7.118487 7.598985 23 6 0 1.714967 5.489847 9.369476 24 6 0 1.618237 6.830764 9.752319 25 6 0 1.268991 7.312793 11.102415 26 6 0 1.170089 6.438682 12.195302 27 6 0 0.835855 6.909584 13.456301 28 6 0 0.592248 8.276796 13.651703 29 6 0 0.692487 9.159254 12.565990 30 6 0 1.028515 8.679782 11.308813 31 6 0 0.246385 8.765856 14.950323 32 1 0 5.488663 7.843196 0.520749 33 1 0 4.792497 5.008950 3.490956 34 1 0 1.194264 6.367564 3.078912 35 1 0 -0.262950 10.077180 1.554615 36 1 0 2.508413 8.918762 6.610561 37 1 0 1.547300 4.611362 9.974412 38 1 0 1.364824 5.379138 12.074118 39 1 0 0.764930 6.225540 14.293853 40 1 0 0.506228 10.216581 12.714370 41 1 0 1.107378 9.360079 10.470373 42 1 0 4.669617 8.552186 4.983365 43 1 0 4.923033 6.885684 5.540213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167953 0.000000 3 F 5.730685 5.464257 0.000000 4 O 2.810675 4.959544 4.288173 0.000000 5 H 2.880381 4.438104 4.611140 0.966042 0.000000 6 N 6.849569 5.724535 5.736187 4.256899 4.819622 7 N 6.529776 5.432105 3.731603 4.042242 4.675096 8 N 5.303854 5.493369 3.817040 2.885434 3.649637 9 N 2.611683 7.744415 4.785113 4.210685 4.321712 10 N 9.372832 14.773928 11.608160 11.745991 11.727255 11 C 7.286036 5.547395 4.976127 4.648578 5.212507 12 C 5.573110 5.665760 5.098594 3.096633 3.787318 13 C 4.262737 5.840267 3.073799 2.361868 3.210790 14 C 3.364149 4.934987 2.887987 1.424754 1.974192 15 C 4.599507 3.635884 2.381644 2.481316 2.533254 16 C 5.126558 2.354835 3.646265 2.804704 2.488015 17 C 6.415089 1.355442 4.109698 4.191264 3.812935 18 C 7.153578 2.378967 3.647562 5.089663 4.827161 19 C 6.762905 3.603403 2.374696 4.874368 4.808140 20 C 5.607689 4.096705 1.372871 3.786734 3.890179 21 C 2.833707 5.867415 2.912456 2.399295 2.728580 22 C 1.792656 6.744044 4.223475 2.872601 3.049095 23 C 1.705240 8.523512 6.663106 4.462817 4.468068 24 C 2.574934 8.663942 6.116143 4.917517 4.960123 25 C 4.011268 9.901787 7.109533 6.379420 6.398351 26 C 4.706256 11.015946 8.463923 7.335519 7.335683 27 C 6.085764 12.195921 9.474792 8.675832 8.665875 28 C 6.796547 12.384094 9.332467 9.169169 9.163178 29 C 6.338744 11.409113 8.124395 8.428126 8.436235 30 C 5.028790 10.142457 6.926177 7.042656 7.064849 31 C 8.220806 13.696843 10.573024 10.593753 10.579970 32 H 8.334653 5.846591 5.547673 5.663910 6.166392 33 H 5.010005 6.048387 5.692047 2.805244 3.492398 34 H 4.850398 2.548502 4.548074 2.459207 1.991789 35 H 8.143717 2.616936 4.544273 6.131594 5.806073 36 H 3.775898 6.153275 2.243522 3.381462 3.679412 37 H 2.434018 9.292778 7.730423 5.237226 5.195394 38 H 4.417843 11.074609 8.851191 7.183947 7.181992 39 H 6.770318 13.070690 10.498788 9.459868 9.441247 40 H 7.171058 11.742377 8.251050 9.054716 9.065132 41 H 4.983161 9.442137 5.990172 6.611775 6.649918 42 H 4.932716 6.257086 2.432310 3.316108 4.083312 43 H 3.870365 6.729402 3.959221 2.531660 3.480080 6 7 8 9 10 6 N 0.000000 7 N 2.264775 0.000000 8 N 2.195134 1.362627 0.000000 9 N 8.044272 6.971666 6.045029 0.000000 10 N 15.595162 14.401298 13.547641 7.618973 0.000000 11 C 1.363690 1.319615 2.091684 8.053580 15.565291 12 C 1.317600 2.215451 1.354583 6.822384 14.342702 13 C 3.608027 2.444145 1.446594 4.672293 12.117402 14 C 4.401907 3.425086 2.510490 3.792567 11.400364 15 C 4.569858 3.358779 2.995634 4.701950 12.131329 16 C 4.532000 3.872240 3.578493 5.658621 13.023958 17 C 5.257069 4.513430 4.582622 6.710578 13.832147 18 C 5.986362 4.772789 5.105531 6.956903 13.805811 19 C 5.951620 4.309983 4.660193 6.203613 12.992644 20 C 5.304008 3.591669 3.660937 5.092135 12.170510 21 C 5.823363 4.649323 3.800296 2.385384 9.948403 22 C 6.777479 5.872279 4.861511 1.340562 8.919326 23 C 8.493936 8.006142 6.825685 2.306339 7.777434 24 C 8.901129 8.056353 7.013148 1.345190 6.869237 25 C 10.322568 9.363700 8.376323 2.444656 5.393925 26 C 11.300801 10.511136 9.443712 3.724232 4.829851 27 C 12.621531 11.736182 10.714317 4.869376 3.505457 28 C 13.054652 11.946598 11.041281 5.081208 2.585699 29 C 12.222250 10.953623 10.146803 4.232778 3.510145 30 C 10.855063 9.633359 8.797478 2.847113 4.833963 31 C 14.457620 13.297807 12.423262 6.479930 1.155590 32 H 2.154083 2.098148 3.133024 9.008173 16.487571 33 H 2.144209 3.242898 2.141438 6.611765 14.035543 34 H 4.300651 4.188310 3.663808 5.877655 13.276375 35 H 6.830766 5.675799 6.118060 7.876968 14.476621 36 H 6.347809 4.828026 4.233269 2.553027 9.730621 37 H 9.207326 8.900199 7.668715 3.341833 7.713145 38 H 11.130321 10.553041 9.400045 4.079376 5.626607 39 H 13.403766 12.626302 11.556694 5.829909 3.486500 40 H 12.731869 11.311870 10.610728 4.869970 3.493746 41 H 10.284137 8.912152 8.181895 2.489368 5.649899 42 H 4.208784 2.505585 2.053316 4.786521 11.994099 43 H 3.984736 3.241533 2.078745 4.524833 11.796074 11 12 13 14 15 11 C 0.000000 12 C 2.094173 0.000000 13 C 3.480519 2.537464 0.000000 14 C 4.371108 3.322821 1.557915 0.000000 15 C 4.252481 3.848399 2.583754 1.575752 0.000000 16 C 4.388856 4.023216 3.598038 2.580904 1.400731 17 C 4.908532 5.034380 4.753301 3.856202 2.408709 18 C 5.340644 5.817125 5.160134 4.393650 2.817910 19 C 5.167696 5.637760 4.469230 3.849945 2.395254 20 C 4.641001 4.750385 3.209816 2.598102 1.396662 21 C 5.727206 4.693366 2.509528 1.482053 2.462190 22 C 6.872213 5.549723 3.566780 2.581043 3.665503 23 C 8.861692 7.201776 5.635811 4.769417 5.919013 24 C 9.063211 7.629017 5.680642 4.818275 5.830312 25 C 10.425623 9.053679 6.999463 6.186016 7.104837 26 C 11.516457 10.004328 8.101307 7.325410 8.329071 27 C 12.784586 11.329498 9.340666 8.584869 9.523927 28 C 13.075044 11.794898 9.625564 8.873312 9.671685 29 C 12.129054 11.004485 8.721062 7.961649 8.642788 30 C 10.787287 9.636455 7.381617 6.587710 7.310211 31 C 14.447951 13.202088 10.998160 10.267157 11.024650 32 H 1.079845 3.135382 4.466541 5.326050 5.004108 33 H 3.152139 1.078897 2.874565 3.440464 4.243722 34 H 4.484221 3.752600 3.812811 2.809034 2.181705 35 H 6.140963 6.781469 6.233408 5.475224 3.899909 36 H 6.028074 5.318937 2.935410 2.197674 2.698173 37 H 9.683303 7.915497 6.547355 5.716698 6.880263 38 H 11.472297 9.821783 8.127498 7.373755 8.477141 39 H 13.637229 12.099149 10.207692 9.471295 10.460588 40 H 12.531495 11.556240 9.185506 8.451516 9.001954 41 H 10.106223 9.117288 6.771911 5.977894 6.563627 42 H 3.749863 3.341939 1.086569 2.185623 2.862016 43 H 4.114862 2.778157 1.091989 2.155153 3.510076 16 17 18 19 20 16 C 0.000000 17 C 1.387011 0.000000 18 C 2.434160 1.396612 0.000000 19 C 2.750382 2.357871 1.372855 0.000000 20 C 2.398232 2.741347 2.400292 1.360134 0.000000 21 C 3.591448 4.731290 5.039388 4.289795 3.022442 22 C 4.564683 5.741359 6.163674 5.517821 4.326677 23 C 6.542164 7.740208 8.335200 7.844329 6.719085 24 C 6.645861 7.741939 8.108979 7.454039 6.358154 25 C 7.955498 8.965705 9.211232 8.494838 7.469019 26 C 9.103075 10.154152 10.488821 9.830207 8.791069 27 C 10.328405 11.318650 11.562723 10.861560 9.874502 28 C 10.553559 11.439793 11.516157 10.732738 9.827197 29 C 9.585382 10.403238 10.368781 9.526460 8.666361 30 C 8.254751 9.127742 9.162307 8.338554 7.414880 31 C 11.913614 12.753348 12.768163 11.965897 11.109541 32 H 5.044921 5.309949 5.598529 5.501986 5.201846 33 H 4.355268 5.503841 6.429600 6.296944 5.329783 34 H 1.082245 2.120965 3.393313 3.830264 3.398762 35 H 3.405274 2.152783 1.087034 2.171005 3.396202 36 H 3.982782 4.907428 4.908762 3.933168 2.716198 37 H 7.399967 8.602902 9.274862 8.853405 7.745828 38 H 9.163770 10.285323 10.754838 10.175598 9.093714 39 H 11.220738 12.238460 12.541080 11.875648 10.874635 40 H 9.982874 10.700454 10.527149 9.630365 8.861631 41 H 7.568242 8.368353 8.292070 7.406765 6.526795 42 H 4.077239 5.049670 5.163287 4.235447 2.988426 43 H 4.460461 5.706521 6.196811 5.513039 4.215555 21 22 23 24 25 21 C 0.000000 22 C 1.385071 0.000000 23 C 3.816937 2.446349 0.000000 24 C 3.546721 2.238858 1.397850 0.000000 25 C 4.822582 3.620028 2.554428 1.475494 0.000000 26 C 6.043419 4.750473 3.030259 2.514504 1.402945 27 C 7.242255 6.008624 4.414819 3.786531 2.427131 28 C 7.443275 6.358698 5.231162 4.283557 2.808229 29 C 6.492836 5.566659 4.972697 3.767708 2.425660 30 C 5.126171 4.180833 3.795778 2.487833 1.403242 31 C 8.822823 7.772748 6.635874 5.713651 4.238338 32 H 6.656938 7.855612 9.903484 10.061168 11.404324 33 H 4.707494 5.315944 6.652778 7.252558 8.698109 34 H 3.924916 4.682566 6.372811 6.702885 8.079334 35 H 6.067278 7.152345 9.275119 9.015566 10.057294 36 H 1.082965 2.083215 4.471982 3.875925 4.928697 37 H 4.862475 3.507562 1.079720 2.231614 2.940676 38 H 6.226635 4.866569 2.729459 2.749943 2.166198 39 H 8.175679 6.896604 5.068856 4.660468 3.409028 40 H 6.970990 6.204702 5.915351 4.634012 3.407667 41 H 4.498969 3.791616 4.069378 2.678435 2.148715 42 H 2.720924 3.898482 6.111125 5.917528 7.109369 43 H 2.763686 3.454044 5.186839 5.354113 6.668773 26 27 28 29 30 26 C 0.000000 27 C 1.386932 0.000000 28 C 2.415299 1.402425 0.000000 29 C 2.786938 2.423680 1.402695 0.000000 30 C 2.414215 2.789700 2.416994 1.386832 0.000000 31 C 3.722782 2.454653 1.430110 2.457400 3.725551 32 H 12.526689 13.778562 14.020872 13.031621 11.703637 33 H 9.535807 10.889239 11.470034 10.788482 9.421330 34 H 9.116699 10.397713 10.760646 9.902018 8.550152 35 H 11.336511 12.364917 12.260191 11.090799 9.938057 36 H 6.255497 7.327919 7.325400 6.230775 4.931610 37 H 2.900645 4.232201 5.279204 5.303801 4.312981 38 H 1.084085 2.128968 3.388520 3.870821 3.404856 39 H 2.147906 1.083716 2.156346 3.405501 3.873402 40 H 3.870745 3.405194 2.156098 1.083812 2.147120 41 H 3.393210 3.872262 3.399959 2.145711 1.082592 42 H 8.290092 9.443861 9.583364 8.583839 7.299671 43 H 7.653405 8.908987 9.299847 8.510475 7.187684 31 32 33 34 35 31 C 0.000000 32 H 15.380032 0.000000 33 H 12.887923 4.164100 0.000000 34 H 12.148279 5.211866 3.868190 0.000000 35 H 13.469372 6.256246 7.415788 4.267107 0.000000 36 H 8.642441 6.864732 5.498691 4.550620 5.880899 37 H 6.611497 10.740151 7.261169 7.124381 10.200253 38 H 4.581847 12.512313 9.249684 9.050956 11.635342 39 H 2.674518 14.650217 11.593273 11.224055 13.348403 40 H 2.677986 13.384394 11.426412 10.398576 11.187100 41 H 4.600474 10.976867 9.012474 7.974735 9.048910 42 H 10.906461 4.592216 3.846675 4.525217 6.197754 43 H 10.675029 5.141185 2.781838 4.497796 7.277710 36 37 38 39 40 36 H 0.000000 37 H 5.549137 0.000000 38 H 6.609629 2.243110 0.000000 39 H 8.326233 4.677098 2.450203 0.000000 40 H 6.553592 6.325321 4.954590 4.300012 0.000000 41 H 4.129868 4.794770 4.299554 4.955967 2.475985 42 H 2.730009 7.084455 8.442077 10.360746 8.937139 43 H 3.333083 6.019156 7.590945 9.713487 9.059336 41 42 43 41 H 0.000000 42 H 6.591623 0.000000 43 H 6.707334 1.775254 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3113099 0.0577236 0.0544783 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7548725083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.30D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.81D-07 NBFU= 753 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3273 1013. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2708 2016. Restarting incremental Fock formation. Error on total polarization charges = 0.02268 SCF Done: E(RB3LYP) = -1755.12760666 A.U. after 23 cycles NFock= 23 Conv=0.63D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93207 -24.69936 -24.69423 -19.16971 -14.41690 Alpha occ. eigenvalues -- -14.35976 -14.35358 -14.33417 -14.32179 -10.29811 Alpha occ. eigenvalues -- -10.28334 -10.27004 -10.26353 -10.26219 -10.25940 Alpha occ. eigenvalues -- -10.25189 -10.24978 -10.24655 -10.23939 -10.23402 Alpha occ. eigenvalues -- -10.23122 -10.22755 -10.22320 -10.21501 -10.21412 Alpha occ. eigenvalues -- -10.21125 -10.20652 -10.19811 -10.19023 -10.16691 Alpha occ. eigenvalues -- -8.01690 -5.97930 -5.97560 -5.97381 -1.23802 Alpha occ. eigenvalues -- -1.22974 -1.09825 -1.08004 -1.01274 -0.93627 Alpha occ. eigenvalues -- -0.92629 -0.90099 -0.88481 -0.86464 -0.84986 Alpha occ. eigenvalues -- -0.84748 -0.82066 -0.78821 -0.78571 -0.76251 Alpha occ. eigenvalues -- -0.75559 -0.73439 -0.68637 -0.67523 -0.64781 Alpha occ. eigenvalues -- -0.64700 -0.63313 -0.62615 -0.61750 -0.60857 Alpha occ. eigenvalues -- -0.59266 -0.58157 -0.56575 -0.55980 -0.55088 Alpha occ. eigenvalues -- -0.54254 -0.53097 -0.51857 -0.51442 -0.50694 Alpha occ. eigenvalues -- -0.49404 -0.48572 -0.48214 -0.47559 -0.47269 Alpha occ. eigenvalues -- -0.46463 -0.46074 -0.45635 -0.45067 -0.44843 Alpha occ. eigenvalues -- -0.44247 -0.44144 -0.43283 -0.42988 -0.42434 Alpha occ. eigenvalues -- -0.42296 -0.40375 -0.40061 -0.39545 -0.38892 Alpha occ. eigenvalues -- -0.38597 -0.38062 -0.37750 -0.36577 -0.35827 Alpha occ. eigenvalues -- -0.35016 -0.33781 -0.33450 -0.32844 -0.32215 Alpha occ. eigenvalues -- -0.30998 -0.30167 -0.29163 -0.28590 -0.27397 Alpha occ. eigenvalues -- -0.27032 -0.25233 -0.20248 Alpha virt. eigenvalues -- -0.17091 -0.09143 -0.04695 -0.03655 -0.02329 Alpha virt. eigenvalues -- -0.02100 -0.01788 -0.01537 -0.00700 -0.00499 Alpha virt. eigenvalues -- 0.00432 0.00481 0.00774 0.00876 0.01173 Alpha virt. eigenvalues -- 0.01341 0.02020 0.02155 0.02603 0.02867 Alpha virt. eigenvalues -- 0.03072 0.03401 0.03772 0.04070 0.04470 Alpha virt. eigenvalues -- 0.04646 0.04977 0.05243 0.05748 0.05906 Alpha virt. eigenvalues -- 0.06228 0.06543 0.06725 0.07001 0.07261 Alpha virt. eigenvalues -- 0.07618 0.07706 0.08096 0.08375 0.08609 Alpha virt. eigenvalues -- 0.08807 0.09281 0.09751 0.09856 0.10117 Alpha virt. eigenvalues -- 0.10361 0.10470 0.10688 0.10809 0.11266 Alpha virt. eigenvalues -- 0.11410 0.11756 0.12135 0.12247 0.12384 Alpha virt. eigenvalues -- 0.12607 0.12655 0.12814 0.12888 0.13009 Alpha virt. eigenvalues -- 0.13148 0.13376 0.13612 0.13870 0.13969 Alpha virt. eigenvalues -- 0.14227 0.14330 0.14639 0.14816 0.15022 Alpha virt. eigenvalues -- 0.15335 0.15568 0.15699 0.15922 0.16119 Alpha virt. eigenvalues -- 0.16521 0.16627 0.16880 0.17350 0.17500 Alpha virt. eigenvalues -- 0.17879 0.18159 0.18372 0.18662 0.18711 Alpha virt. eigenvalues -- 0.18826 0.19041 0.19228 0.19644 0.19782 Alpha virt. eigenvalues -- 0.20213 0.20355 0.20618 0.20658 0.21062 Alpha virt. eigenvalues -- 0.21078 0.21666 0.21846 0.22162 0.22483 Alpha virt. eigenvalues -- 0.22614 0.22846 0.22958 0.23327 0.23429 Alpha virt. eigenvalues -- 0.23723 0.23960 0.24170 0.24258 0.24557 Alpha virt. eigenvalues -- 0.24976 0.25023 0.25304 0.25694 0.25776 Alpha virt. eigenvalues -- 0.25891 0.26050 0.26435 0.26677 0.26859 Alpha virt. eigenvalues -- 0.27158 0.27386 0.27515 0.27837 0.28196 Alpha virt. eigenvalues -- 0.28383 0.28565 0.28903 0.29006 0.29257 Alpha virt. eigenvalues -- 0.29750 0.29818 0.30291 0.30340 0.30521 Alpha virt. eigenvalues -- 0.30822 0.30925 0.31245 0.31520 0.32024 Alpha virt. eigenvalues -- 0.32350 0.32612 0.32923 0.33282 0.33736 Alpha virt. eigenvalues -- 0.34022 0.34624 0.34833 0.35014 0.35264 Alpha virt. eigenvalues -- 0.35604 0.35805 0.36105 0.36620 0.36792 Alpha 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2.36792 2.38820 2.38945 Alpha virt. eigenvalues -- 2.41888 2.41986 2.42791 2.43425 2.44568 Alpha virt. eigenvalues -- 2.45421 2.46109 2.47977 2.50521 2.52092 Alpha virt. eigenvalues -- 2.55961 2.58008 2.58960 2.59305 2.59674 Alpha virt. eigenvalues -- 2.60868 2.61008 2.61749 2.62662 2.63122 Alpha virt. eigenvalues -- 2.64840 2.66215 2.66491 2.66902 2.67417 Alpha virt. eigenvalues -- 2.68295 2.69072 2.69563 2.70925 2.71417 Alpha virt. eigenvalues -- 2.71720 2.72687 2.73408 2.73633 2.76078 Alpha virt. eigenvalues -- 2.76513 2.76803 2.78074 2.78532 2.78896 Alpha virt. eigenvalues -- 2.79342 2.79983 2.80911 2.82103 2.82772 Alpha virt. eigenvalues -- 2.83724 2.84819 2.85476 2.86853 2.87322 Alpha virt. eigenvalues -- 2.88398 2.88833 2.89866 2.90931 2.92097 Alpha virt. eigenvalues -- 2.92308 2.93194 2.95249 2.96548 2.96792 Alpha virt. eigenvalues -- 2.97231 2.99013 2.99852 3.01633 3.02620 Alpha virt. eigenvalues -- 3.04528 3.05926 3.06461 3.07077 3.08047 Alpha virt. eigenvalues -- 3.09550 3.10362 3.11165 3.11685 3.12548 Alpha virt. eigenvalues -- 3.13483 3.14737 3.18369 3.19116 3.19275 Alpha virt. eigenvalues -- 3.19661 3.20848 3.23778 3.25772 3.26530 Alpha virt. eigenvalues -- 3.30607 3.33373 3.35300 3.37926 3.41905 Alpha virt. eigenvalues -- 3.43564 3.45378 3.46662 3.50466 3.51612 Alpha virt. eigenvalues -- 3.54421 3.56619 3.57253 3.60276 3.63062 Alpha virt. eigenvalues -- 3.66274 3.66829 3.66882 3.71756 3.74657 Alpha virt. eigenvalues -- 3.78069 3.80395 3.81097 3.82331 3.84244 Alpha virt. eigenvalues -- 3.85396 3.86691 3.89114 3.89466 3.91972 Alpha virt. eigenvalues -- 3.93538 3.95671 3.96099 3.96792 3.97637 Alpha virt. eigenvalues -- 3.98731 3.99940 4.00744 4.04107 4.05314 Alpha virt. eigenvalues -- 4.07895 4.10663 4.12447 4.13329 4.14157 Alpha virt. eigenvalues -- 4.17032 4.19183 4.24437 4.27403 4.42698 Alpha virt. eigenvalues -- 4.46743 4.55183 4.60336 4.64273 4.80375 Alpha virt. eigenvalues -- 4.81587 4.84007 4.86074 4.88046 5.07452 Alpha virt. eigenvalues -- 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0.130455 0.021108 23 C -5.313750 0.000030 0.001222 0.007619 0.023969 -0.000269 24 C 4.055294 -0.000036 -0.007772 -0.083703 0.055558 0.000732 25 C 0.430254 0.000001 -0.000378 -0.000210 0.007584 0.000010 26 C -0.480863 0.000000 0.000001 -0.002860 0.007049 0.000004 27 C -0.260698 0.000000 0.000006 -0.000100 0.000996 -0.000000 28 C -0.027191 -0.000000 -0.000006 0.000035 0.000027 0.000000 29 C 0.095643 -0.000000 -0.000065 0.000532 -0.001728 -0.000001 30 C 0.715956 -0.000002 0.000011 0.004606 -0.006203 -0.000008 31 C -0.020339 -0.000000 -0.000000 0.000002 0.000007 0.000000 32 H 0.000171 -0.000104 -0.000049 -0.000181 0.000203 -0.071513 33 H 0.002433 -0.000088 -0.000072 -0.003022 -0.000220 -0.054295 34 H 0.013534 -0.022339 0.001018 0.010958 -0.034985 0.002992 35 H -0.000022 -0.004599 0.004356 -0.000336 -0.000566 -0.000208 36 H 0.022328 -0.000284 0.013170 0.023248 0.009532 -0.000852 37 H -0.236119 0.000000 -0.000008 -0.000455 -0.001626 0.000001 38 H 0.046225 0.000000 0.000004 0.000051 0.000289 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0.002258 -0.004937 0.025050 0.021108 -0.000269 0.000732 7 N -0.008094 0.193827 -0.081613 -0.076689 -0.000551 -0.003386 8 N 0.187866 -0.041130 -0.345439 -0.563422 -0.004927 -0.030078 9 N -0.009409 -0.032238 -0.057216 -1.083680 -0.379442 0.596647 10 N 0.000000 -0.000000 0.000017 -0.000048 0.000003 -0.005848 11 C 0.025189 -0.009970 0.027150 0.036069 0.001058 0.001760 12 C -0.046086 0.074727 -0.305122 -0.236890 -0.003059 -0.009931 13 C -0.952124 -0.102638 1.333402 1.631909 0.176814 -0.045050 14 C -0.617773 -5.120517 -3.114496 -4.983440 -0.005844 -2.641881 15 C 0.610952 -4.999660 -4.154889 -4.170304 -0.296487 0.345562 16 C 0.898173 -2.200149 -1.597729 -1.187603 0.117860 -0.203882 17 C 2.098952 -4.625741 -0.528487 -0.233709 0.031769 -0.055591 18 C -1.088049 2.338711 -0.007429 0.010599 -0.002750 0.000865 19 C 16.006795 -10.071627 -0.535554 -0.008376 -0.033587 -0.032845 20 C -10.071627 26.474133 2.143037 1.547791 -0.106093 0.090100 21 C -0.535554 2.143037 11.575568 1.146781 0.492841 0.756845 22 C -0.008376 1.547791 1.146781 23.176163 1.389518 -6.856096 23 C -0.033587 -0.106093 0.492841 1.389518 18.944728 -7.525101 24 C -0.032845 0.090100 0.756845 -6.856096 -7.525101 18.159904 25 C -0.011441 0.027734 -0.047105 -0.245062 -1.248614 1.093625 26 C -0.003115 -0.000373 0.170303 -1.633615 1.196687 -0.447813 27 C -0.000000 -0.001570 0.022082 0.594431 -0.327931 0.101675 28 C 0.000151 0.002323 -0.028520 -0.122657 -0.179386 -0.737544 29 C 0.004707 -0.009175 0.104336 -0.382893 0.236977 0.039837 30 C 0.014749 0.028428 -0.353846 -0.156371 -2.529731 0.349855 31 C -0.000008 -0.000006 -0.002969 0.040688 -0.008908 0.346624 32 H 0.005623 -0.004798 0.001146 0.000690 0.000032 0.000027 33 H -0.005250 0.013368 0.012130 0.002218 -0.002879 0.001960 34 H 0.060955 0.038965 0.030025 0.024196 0.001053 -0.005507 35 H -0.125538 0.174428 -0.002775 -0.004774 0.000042 -0.000476 36 H 0.138473 0.144498 0.261267 0.080237 -0.033357 -0.048402 37 H 0.000516 0.000098 0.009526 0.163047 0.636453 -0.256834 38 H -0.000192 -0.000013 0.000184 -0.070732 -0.055480 -0.002628 39 H 0.000007 -0.000006 0.000232 0.007219 0.013743 0.003882 40 H -0.000193 -0.000325 0.002063 0.004948 0.006091 0.002802 41 H 0.003339 0.004511 -0.004706 -0.025378 -0.003454 0.020469 42 H 0.008916 0.017616 0.170353 0.128554 -0.000024 0.026486 43 H -0.027804 -0.120696 -0.137778 -0.091261 0.054282 -0.074780 25 26 27 28 29 30 1 S 0.430254 -0.480863 -0.260698 -0.027191 0.095643 0.715956 2 F 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000002 3 F -0.000378 0.000001 0.000006 -0.000006 -0.000065 0.000011 4 O -0.000210 -0.002860 -0.000100 0.000035 0.000532 0.004606 5 H 0.007584 0.007049 0.000996 0.000027 -0.001728 -0.006203 6 N 0.000010 0.000004 -0.000000 0.000000 -0.000001 -0.000008 7 N 0.000007 -0.000019 0.000002 0.000000 0.000005 0.000077 8 N -0.001483 -0.000524 0.000009 0.000004 0.000172 0.001682 9 N -0.433514 -0.229436 -0.054547 0.009001 0.176358 0.506470 10 N 0.043008 0.042549 -0.037214 0.948641 0.033554 0.006004 11 C 0.000017 0.000027 -0.000001 0.000001 0.000002 0.000008 12 C -0.000706 -0.000362 -0.000003 0.000001 0.000123 0.000842 13 C 0.003105 0.001827 -0.002090 -0.000161 -0.001346 -0.023326 14 C -0.228775 -0.163884 0.037019 -0.013296 0.059965 0.062790 15 C 0.022734 0.019168 0.004816 -0.000621 0.009919 0.005733 16 C -0.022076 -0.001994 0.001035 -0.000255 0.003758 -0.003364 17 C -0.006316 -0.000846 0.000074 -0.000109 0.000694 -0.002044 18 C 0.002251 0.000512 0.000026 0.000086 -0.000315 0.000671 19 C -0.011441 -0.003115 -0.000000 0.000151 0.004707 0.014749 20 C 0.027734 -0.000373 -0.001570 0.002323 -0.009175 0.028428 21 C -0.047105 0.170303 0.022082 -0.028520 0.104336 -0.353846 22 C -0.245062 -1.633615 0.594431 -0.122657 -0.382893 -0.156371 23 C -1.248614 1.196687 -0.327931 -0.179386 0.236977 -2.529731 24 C 1.093625 -0.447813 0.101675 -0.737544 0.039837 0.349855 25 C 9.781665 1.219828 -2.373776 0.562116 -1.945033 0.603003 26 C 1.219828 9.260688 -0.372800 0.695312 -0.721597 -0.850236 27 C -2.373776 -0.372800 11.263823 -1.080481 -1.994579 -0.448751 28 C 0.562116 0.695312 -1.080481 15.837726 0.263121 -0.112756 29 C -1.945033 -0.721597 -1.994579 0.263121 11.457057 -0.878257 30 C 0.603003 -0.850236 -0.448751 -0.112756 -0.878257 9.339870 31 C -2.042061 -1.632560 1.314075 -12.096807 -0.380886 -0.345907 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000002 33 H 0.000209 -0.000010 0.000000 -0.000001 -0.000010 0.000029 34 H -0.001133 -0.000382 -0.000068 0.000015 0.000082 0.000502 35 H 0.000027 0.000002 0.000001 0.000000 -0.000009 -0.000021 36 H 0.059116 0.008072 0.005534 -0.001019 -0.035804 -0.026894 37 H -0.085708 -0.004671 0.037755 0.001694 -0.001412 -0.068859 38 H -0.031276 0.501626 0.007732 -0.009905 -0.041860 0.007619 39 H 0.063685 -0.030065 0.272563 0.001373 0.073619 0.014037 40 H 0.051426 0.029205 0.059703 -0.033093 0.286674 -0.023594 41 H -0.096176 -0.017058 -0.039015 -0.037090 0.071083 0.434387 42 H 0.000393 0.001090 -0.000208 0.000002 -0.000511 -0.001467 43 H -0.003714 -0.000839 0.000382 -0.000314 0.000208 -0.004439 31 32 33 34 35 36 1 S -0.020339 0.000171 0.002433 0.013534 -0.000022 0.022328 2 F -0.000000 -0.000104 -0.000088 -0.022339 -0.004599 -0.000284 3 F -0.000000 -0.000049 -0.000072 0.001018 0.004356 0.013170 4 O 0.000002 -0.000181 -0.003022 0.010958 -0.000336 0.023248 5 H 0.000007 0.000203 -0.000220 -0.034985 -0.000566 0.009532 6 N 0.000000 -0.071513 -0.054295 0.002992 -0.000208 -0.000852 7 N 0.000000 -0.076929 0.010267 0.001157 0.002277 -0.002397 8 N -0.000000 0.013641 -0.089663 0.016106 -0.000321 -0.002967 9 N -0.003693 -0.000001 -0.000328 0.001214 0.000060 -0.064784 10 N -0.772909 -0.000000 -0.000000 -0.000000 -0.000000 0.000007 11 C 0.000000 0.440105 0.025528 0.010194 0.000321 0.001025 12 C 0.000000 0.020075 0.425449 -0.018158 0.000465 -0.002765 13 C 0.000082 0.010565 -0.008991 -0.067943 -0.003337 -0.031474 14 C -0.000484 -0.004392 0.012853 -0.078419 -0.015135 -0.206863 15 C -0.000239 0.001122 0.023078 -0.168252 -0.017080 -0.074600 16 C 0.000036 0.000581 -0.014874 0.435685 -0.095982 -0.043371 17 C 0.000002 -0.006580 -0.014603 0.054227 -0.264041 -0.026939 18 C 0.000000 -0.004234 0.001874 -0.069826 0.563859 0.011492 19 C -0.000008 0.005623 -0.005250 0.060955 -0.125538 0.138473 20 C -0.000006 -0.004798 0.013368 0.038965 0.174428 0.144498 21 C -0.002969 0.001146 0.012130 0.030025 -0.002775 0.261267 22 C 0.040688 0.000690 0.002218 0.024196 -0.004774 0.080237 23 C -0.008908 0.000032 -0.002879 0.001053 0.000042 -0.033357 24 C 0.346624 0.000027 0.001960 -0.005507 -0.000476 -0.048402 25 C -2.042061 0.000001 0.000209 -0.001133 0.000027 0.059116 26 C -1.632560 0.000000 -0.000010 -0.000382 0.000002 0.008072 27 C 1.314075 -0.000000 0.000000 -0.000068 0.000001 0.005534 28 C -12.096807 0.000000 -0.000001 0.000015 0.000000 -0.001019 29 C -0.380886 0.000000 -0.000010 0.000082 -0.000009 -0.035804 30 C -0.345907 0.000002 0.000029 0.000502 -0.000021 -0.026894 31 C 23.530226 0.000000 0.000000 0.000001 -0.000000 -0.000891 32 H 0.000000 0.474039 0.000399 -0.000440 -0.000233 0.000220 33 H 0.000000 0.000399 0.466410 -0.003424 0.000023 -0.000357 34 H 0.000001 -0.000440 -0.003424 0.565913 -0.001472 -0.007526 35 H -0.000000 -0.000233 0.000023 -0.001472 0.564412 -0.000035 36 H -0.000891 0.000220 -0.000357 -0.007526 -0.000035 0.570106 37 H 0.004357 -0.000000 -0.000228 0.000435 -0.000002 0.000514 38 H 0.035317 0.000000 0.000019 -0.000047 0.000000 -0.000222 39 H -0.127129 -0.000000 -0.000000 -0.000000 -0.000000 0.000014 40 H -0.092745 -0.000000 -0.000000 -0.000002 0.000000 0.000925 41 H 0.038264 0.000000 0.000006 0.000042 -0.000018 -0.011196 42 H 0.000016 -0.000824 0.002126 0.007181 -0.001061 -0.029531 43 H -0.000005 0.000556 -0.008952 -0.003122 0.000252 -0.001003 37 38 39 40 41 42 1 S -0.236119 0.046225 -0.001629 -0.001102 0.010881 -0.009040 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000041 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000027 -0.026587 4 O -0.000455 0.000051 0.000001 -0.000002 0.000164 0.002473 5 H -0.001626 0.000289 0.000001 0.000002 0.000036 -0.003680 6 N 0.000001 0.000000 -0.000000 -0.000000 0.000002 0.008651 7 N 0.000025 -0.000003 0.000000 0.000000 -0.000008 0.009297 8 N 0.000221 -0.000041 0.000001 -0.000002 0.000116 -0.053682 9 N -0.008737 0.003648 -0.000088 -0.000724 0.010803 -0.006801 10 N 0.000008 -0.000460 0.001558 0.001503 -0.000672 -0.000000 11 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.003379 12 C -0.000003 -0.000019 0.000000 -0.000000 0.000002 -0.014770 13 C -0.006006 0.001609 -0.000046 0.000085 -0.000451 0.277353 14 C 0.008699 -0.006337 0.000520 0.000876 -0.010244 -0.064668 15 C -0.007217 0.000041 0.000015 0.000323 -0.006601 -0.139889 16 C 0.004996 -0.000733 0.000013 0.000043 -0.001306 -0.010756 17 C 0.001020 -0.000120 0.000002 0.000019 -0.000886 0.012564 18 C -0.000101 0.000014 -0.000001 -0.000020 0.000298 -0.003823 19 C 0.000516 -0.000192 0.000007 -0.000193 0.003339 0.008916 20 C 0.000098 -0.000013 -0.000006 -0.000325 0.004511 0.017616 21 C 0.009526 0.000184 0.000232 0.002063 -0.004706 0.170353 22 C 0.163047 -0.070732 0.007219 0.004948 -0.025378 0.128554 23 C 0.636453 -0.055480 0.013743 0.006091 -0.003454 -0.000024 24 C -0.256834 -0.002628 0.003882 0.002802 0.020469 0.026486 25 C -0.085708 -0.031276 0.063685 0.051426 -0.096176 0.000393 26 C -0.004671 0.501626 -0.030065 0.029205 -0.017058 0.001090 27 C 0.037755 0.007732 0.272563 0.059703 -0.039015 -0.000208 28 C 0.001694 -0.009905 0.001373 -0.033093 -0.037090 0.000002 29 C -0.001412 -0.041860 0.073619 0.286674 0.071083 -0.000511 30 C -0.068859 0.007619 0.014037 -0.023594 0.434387 -0.001467 31 C 0.004357 0.035317 -0.127129 -0.092745 0.038264 0.000016 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000824 33 H -0.000228 0.000019 -0.000000 -0.000000 0.000006 0.002126 34 H 0.000435 -0.000047 -0.000000 -0.000002 0.000042 0.007181 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000018 -0.001061 36 H 0.000514 -0.000222 0.000014 0.000925 -0.011196 -0.029531 37 H 0.441945 -0.032493 0.005096 -0.000481 0.002315 0.000109 38 H -0.032493 0.579455 -0.035160 0.003967 -0.007581 -0.000023 39 H 0.005096 -0.035160 0.494915 -0.004073 0.003703 -0.000001 40 H -0.000481 0.003967 -0.004073 0.493359 -0.027555 -0.000025 41 H 0.002315 -0.007581 0.003703 -0.027555 0.502159 0.000630 42 H 0.000109 -0.000023 -0.000001 -0.000025 0.000630 0.478235 43 H -0.000172 0.000238 -0.000006 0.000055 -0.000970 -0.036012 43 1 S -0.046302 2 F 0.000020 3 F 0.008811 4 O 0.001782 5 H 0.001646 6 N -0.000779 7 N -0.010646 8 N -0.001237 9 N 0.004202 10 N 0.000000 11 C -0.006680 12 C 0.003220 13 C 0.524504 14 C 0.124494 15 C -0.010716 16 C 0.052237 17 C 0.030530 18 C -0.007130 19 C -0.027804 20 C -0.120696 21 C -0.137778 22 C -0.091261 23 C 0.054282 24 C -0.074780 25 C -0.003714 26 C -0.000839 27 C 0.000382 28 C -0.000314 29 C 0.000208 30 C -0.004439 31 C -0.000005 32 H 0.000556 33 H -0.008952 34 H -0.003122 35 H 0.000252 36 H -0.001003 37 H -0.000172 38 H 0.000238 39 H -0.000006 40 H 0.000055 41 H -0.000970 42 H -0.036012 43 H 0.515799 Mulliken charges: 1 1 S -0.450752 2 F -0.177497 3 F -0.116394 4 O -0.169598 5 H 0.251330 6 N -0.215351 7 N -0.141068 8 N 0.135236 9 N 0.272889 10 N -0.231212 11 C -0.111433 12 C 0.013440 13 C -0.653541 14 C 0.778810 15 C 1.377641 16 C -0.070624 17 C -0.610069 18 C -0.022765 19 C -0.307206 20 C -1.053121 21 C -0.431072 22 C 0.185293 23 C 0.728833 24 C -0.975328 25 C 0.852758 26 C -0.558028 27 C -0.729907 28 C 2.159580 29 C -0.522943 30 C -0.261256 31 C -1.781154 32 H 0.201079 33 H 0.206886 34 H 0.206596 35 H 0.227514 36 H 0.303753 37 H 0.392277 38 H 0.107287 39 H 0.242009 40 H 0.239862 41 H 0.187184 42 H 0.247919 43 H 0.272141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.450752 2 F -0.177497 3 F -0.116394 4 O 0.081733 6 N -0.215351 7 N -0.141068 8 N 0.135236 9 N 0.272889 10 N -0.231212 11 C 0.089646 12 C 0.220327 13 C -0.133481 14 C 0.778810 15 C 1.377641 16 C 0.135972 17 C -0.610069 18 C 0.204748 19 C -0.307206 20 C -1.053121 21 C -0.127318 22 C 0.185293 23 C 1.121110 24 C -0.975328 25 C 0.852758 26 C -0.450741 27 C -0.487898 28 C 2.159580 29 C -0.283081 30 C -0.074072 31 C -1.781154 Electronic spatial extent (au): = 102140.2983 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4889 Y= -11.1927 Z= 8.2975 Tot= 13.9415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.7817 YY= -354.3438 ZZ= -168.7260 XY= -11.3503 XZ= 42.5123 YZ= -33.2039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.5021 YY= -117.0600 ZZ= 68.5579 XY= -11.3503 XZ= 42.5123 YZ= -33.2039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1190.1097 YYY= -6246.6555 ZZZ= -5166.2717 XYY= -608.4774 XXY= -1449.7613 XXZ= -1175.8420 XZZ= 104.9174 YZZ= -2304.4250 YYZ= -2148.9401 XYZ= 199.9662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8121.7838 YYYY= -89124.4773 ZZZZ= -113526.1705 XXXY= -8599.2002 XXXZ= -5559.0473 YYYX= -11478.2912 YYYZ= -40317.2580 ZZZX= -594.5533 ZZZY= -52862.0117 XXYY= -12962.8398 XXZZ= -12715.0161 YYZZ= -36777.9526 XXYZ= -9274.6963 YYXZ= -1214.2952 ZZXY= 92.2210 N-N= 2.787754872508D+03 E-N=-9.687719188437D+03 KE= 1.749272305508D+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 -0.001843248 0.001689088 0.005764264 2 9 -0.002587808 -0.003603017 -0.004030087 3 9 0.003720329 0.003648340 0.003548036 4 8 0.000596906 0.001325701 -0.000263939 5 1 0.000315748 -0.000191959 0.000300602 6 7 0.000347708 0.001820918 -0.002138431 7 7 0.000024907 -0.002219331 -0.000325628 8 7 -0.000292372 -0.002360107 -0.002033282 9 7 -0.000649201 -0.000296789 0.003573809 10 7 -0.000293794 0.000465030 0.001111047 11 6 0.001204773 0.002190277 -0.004040839 12 6 -0.001717000 0.000159671 0.006222762 13 6 0.001359802 0.000797028 0.004389702 14 6 -0.003288476 -0.005025734 -0.002625069 15 6 0.003285636 0.000424570 0.003346550 16 6 0.000222244 -0.001756119 -0.001949323 17 6 0.002082576 0.004535129 0.004758288 18 6 -0.001955174 -0.007592524 -0.000483236 19 6 0.003900752 0.016647430 0.003557357 20 6 -0.008364356 -0.010679097 -0.008895877 21 6 -0.000179724 -0.000430713 0.003005933 22 6 0.000621081 -0.003095360 -0.002591194 23 6 0.002211284 -0.004840031 -0.008067856 24 6 0.000057062 0.007803141 -0.001176974 25 6 -0.000371232 0.000306000 0.000979707 26 6 0.000588628 -0.002289934 -0.000562228 27 6 -0.000249553 -0.000880238 0.001923362 28 6 0.000428425 -0.000905162 -0.001374513 29 6 -0.000323628 0.002584969 0.000011949 30 6 0.000016535 0.000655902 -0.000390806 31 6 0.000466284 -0.000616516 -0.001768742 32 1 0.000024691 -0.000069810 0.000142030 33 1 0.000190274 0.000687362 0.000199798 34 1 -0.000341771 0.000481938 0.001342958 35 1 0.000573769 -0.000250738 -0.000420598 36 1 0.000284247 0.000063101 0.000079658 37 1 0.000363822 0.000154747 -0.000311605 38 1 -0.000401075 0.000936346 0.000300072 39 1 0.000168217 0.000139740 -0.000982604 40 1 0.000185125 -0.000665398 -0.000496953 41 1 -0.000335642 0.000079867 0.000956546 42 1 0.000148031 -0.000212921 0.000145732 43 1 -0.000194802 0.000385203 -0.000730380 ------------------------------------------------------------------- Cartesian Forces: Max 0.016647430 RMS 0.003057945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010051741 RMS 0.001583738 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01003 0.01075 0.01090 Eigenvalues --- 0.01338 0.01364 0.01433 0.01504 0.01615 Eigenvalues --- 0.01690 0.01690 0.01754 0.01775 0.01907 Eigenvalues --- 0.01979 0.02050 0.02055 0.02115 0.02122 Eigenvalues --- 0.02123 0.02156 0.02158 0.02166 0.02168 Eigenvalues --- 0.02189 0.02192 0.02202 0.02218 0.02271 Eigenvalues --- 0.02286 0.02286 0.02316 0.02412 0.02464 Eigenvalues --- 0.02478 0.02514 0.04190 0.05466 0.05645 Eigenvalues --- 0.06883 0.07544 0.09541 0.12903 0.15955 Eigenvalues --- 0.15969 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16993 0.17694 0.22000 0.22000 0.22057 Eigenvalues --- 0.22965 0.23134 0.23327 0.23488 0.23650 Eigenvalues --- 0.23972 0.24000 0.24949 0.24961 0.24978 Eigenvalues --- 0.24979 0.24989 0.24994 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25573 0.26522 0.26989 Eigenvalues --- 0.34336 0.34420 0.34584 0.35091 0.35158 Eigenvalues --- 0.35212 0.35505 0.35538 0.35549 0.35638 Eigenvalues --- 0.35683 0.35724 0.36013 0.36028 0.36128 Eigenvalues --- 0.38695 0.40973 0.41463 0.41752 0.42148 Eigenvalues --- 0.42564 0.43815 0.43977 0.45155 0.45157 Eigenvalues --- 0.46047 0.46172 0.46420 0.46872 0.47866 Eigenvalues --- 0.48187 0.49471 0.50243 0.50429 0.51976 Eigenvalues --- 0.52770 0.53880 0.53880 0.54194 0.55331 Eigenvalues --- 0.58178 0.61877 1.30724 RFO step: Lambda=-2.12186423D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05003456 RMS(Int)= 0.00117922 Iteration 2 RMS(Cart)= 0.00184626 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00002380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00187 0.00000 -0.00694 -0.00694 3.38068 R2 3.22244 -0.00688 0.00000 -0.01948 -0.01949 3.20294 R3 2.56141 0.00592 0.00000 0.01094 0.01094 2.57236 R4 2.59435 0.00627 0.00000 0.01238 0.01238 2.60673 R5 1.82556 -0.00031 0.00000 -0.00057 -0.00057 1.82499 R6 2.69239 -0.00126 0.00000 -0.00301 -0.00301 2.68939 R7 2.57700 0.00026 0.00000 0.00091 0.00091 2.57791 R8 2.48990 0.00463 0.00000 0.00754 0.00754 2.49744 R9 2.57499 0.00144 0.00000 0.00235 0.00235 2.57735 R10 2.49371 0.00027 0.00000 0.00049 0.00050 2.49421 R11 2.55979 -0.00325 0.00000 -0.00626 -0.00626 2.55353 R12 2.73367 0.00173 0.00000 0.00445 0.00445 2.73812 R13 2.53329 0.00146 0.00000 0.00260 0.00261 2.53590 R14 2.54204 -0.00431 0.00000 -0.00761 -0.00760 2.53444 R15 2.18375 0.00124 0.00000 0.00095 0.00095 2.18470 R16 2.04061 -0.00015 0.00000 -0.00041 -0.00041 2.04020 R17 2.03882 -0.00050 0.00000 -0.00138 -0.00138 2.03744 R18 2.94403 0.00086 0.00000 0.00318 0.00318 2.94721 R19 2.05332 -0.00014 0.00000 -0.00041 -0.00041 2.05291 R20 2.06356 -0.00079 0.00000 -0.00227 -0.00227 2.06129 R21 2.97774 0.00013 0.00000 0.00049 0.00049 2.97823 R22 2.80067 0.00011 0.00000 0.00031 0.00031 2.80099 R23 2.64700 -0.00118 0.00000 -0.00295 -0.00299 2.64401 R24 2.63931 0.00139 0.00000 0.00311 0.00311 2.64242 R25 2.62107 -0.00083 0.00000 -0.00218 -0.00222 2.61886 R26 2.04515 -0.00056 0.00000 -0.00157 -0.00157 2.04358 R27 2.63921 0.00047 0.00000 0.00091 0.00091 2.64012 R28 2.59432 0.00669 0.00000 0.01356 0.01359 2.60791 R29 2.05420 -0.00023 0.00000 -0.00066 -0.00066 2.05353 R30 2.57028 0.00225 0.00000 0.00465 0.00468 2.57497 R31 2.61740 -0.00334 0.00000 -0.00690 -0.00690 2.61051 R32 2.04651 0.00007 0.00000 0.00021 0.00021 2.04671 R33 2.64155 0.00513 0.00000 0.01107 0.01107 2.65263 R34 2.04038 -0.00036 0.00000 -0.00099 -0.00099 2.03939 R35 2.78828 -0.00030 0.00000 -0.00084 -0.00084 2.78744 R36 2.65118 0.00030 0.00000 0.00066 0.00066 2.65184 R37 2.65174 0.00084 0.00000 0.00184 0.00184 2.65359 R38 2.62092 -0.00047 0.00000 -0.00096 -0.00096 2.61996 R39 2.04862 -0.00102 0.00000 -0.00286 -0.00286 2.04576 R40 2.65020 0.00042 0.00000 0.00095 0.00095 2.65115 R41 2.04793 -0.00086 0.00000 -0.00240 -0.00240 2.04552 R42 2.65071 0.00056 0.00000 0.00124 0.00124 2.65195 R43 2.70252 -0.00069 0.00000 -0.00168 -0.00168 2.70084 R44 2.62073 -0.00101 0.00000 -0.00211 -0.00211 2.61862 R45 2.04811 -0.00075 0.00000 -0.00209 -0.00209 2.04602 R46 2.04580 -0.00071 0.00000 -0.00199 -0.00199 2.04381 A1 1.54841 -0.00053 0.00000 -0.00252 -0.00257 1.54584 A2 1.91707 0.00043 0.00000 0.00268 0.00268 1.91975 A3 1.79240 0.00154 0.00000 0.00831 0.00831 1.80071 A4 1.78857 0.00244 0.00000 0.00913 0.00914 1.79771 A5 1.90663 -0.00007 0.00000 -0.00122 -0.00123 1.90540 A6 2.11008 0.00127 0.00000 0.00556 0.00556 2.11564 A7 2.26629 -0.00120 0.00000 -0.00425 -0.00425 2.26204 A8 1.97121 -0.00191 0.00000 -0.00740 -0.00740 1.96380 A9 2.00931 -0.00298 0.00000 -0.01218 -0.01218 1.99714 A10 2.15094 0.00148 0.00000 0.00603 0.00603 2.15697 A11 2.12291 0.00150 0.00000 0.00616 0.00615 2.12907 A12 1.92786 -0.00094 0.00000 -0.00403 -0.00404 1.92382 A13 2.21064 0.00096 0.00000 0.00507 0.00507 2.21572 A14 2.14468 -0.00003 0.00000 -0.00103 -0.00103 2.14365 A15 1.97745 -0.00128 0.00000 -0.00609 -0.00609 1.97136 A16 1.87540 0.00044 0.00000 0.00184 0.00185 1.87725 A17 1.90493 0.00014 0.00000 -0.00114 -0.00113 1.90380 A18 1.92341 0.00038 0.00000 0.00235 0.00235 1.92576 A19 1.87685 0.00057 0.00000 0.00310 0.00309 1.87994 A20 1.90503 -0.00024 0.00000 0.00001 0.00000 1.90503 A21 1.82617 0.00005 0.00000 0.00179 0.00180 1.82797 A22 1.94565 0.00020 0.00000 0.00766 0.00765 1.95330 A23 1.94158 0.00061 0.00000 0.00515 0.00514 1.94672 A24 1.93866 0.00053 0.00000 0.00123 0.00118 1.93984 A25 1.94179 -0.00133 0.00000 -0.01317 -0.01317 1.92861 A26 1.87138 -0.00007 0.00000 -0.00259 -0.00264 1.86875 A27 2.09670 -0.00150 0.00000 -0.00539 -0.00539 2.09132 A28 2.12502 0.00251 0.00000 0.01050 0.01050 2.13552 A29 2.06004 -0.00100 0.00000 -0.00475 -0.00477 2.05527 A30 2.08645 -0.00109 0.00000 -0.00687 -0.00698 2.07947 A31 2.13706 -0.00026 0.00000 -0.00100 -0.00103 2.13602 A32 2.05723 0.00138 0.00000 0.00919 0.00916 2.06639 A33 2.06522 -0.00164 0.00000 -0.00545 -0.00550 2.05972 A34 2.08791 0.00007 0.00000 0.00128 0.00123 2.08915 A35 2.12863 0.00159 0.00000 0.00514 0.00507 2.13370 A36 2.03718 0.00364 0.00000 0.01683 0.01680 2.05398 A37 2.08838 -0.00200 0.00000 -0.00888 -0.00900 2.07938 A38 2.15529 -0.00160 0.00000 -0.00643 -0.00654 2.14875 A39 2.14444 -0.01005 0.00000 -0.03824 -0.03809 2.10635 A40 2.07028 -0.00265 0.00000 -0.01075 -0.01079 2.05949 A41 2.10592 -0.00425 0.00000 -0.01708 -0.01713 2.08880 A42 2.10567 0.00692 0.00000 0.02819 0.02824 2.13391 A43 2.24000 -0.00009 0.00000 -0.00039 -0.00039 2.23961 A44 2.04314 0.00003 0.00000 0.00014 0.00014 2.04328 A45 2.00005 0.00005 0.00000 0.00025 0.00025 2.00029 A46 1.95694 0.00181 0.00000 0.00718 0.00716 1.96411 A47 2.19389 -0.00019 0.00000 -0.00079 -0.00079 2.19310 A48 2.13142 -0.00162 0.00000 -0.00653 -0.00652 2.12489 A49 1.95083 0.00114 0.00000 0.00480 0.00477 1.95561 A50 2.09741 -0.00080 0.00000 -0.00385 -0.00384 2.09357 A51 2.23482 -0.00034 0.00000 -0.00098 -0.00097 2.23385 A52 1.99727 -0.00051 0.00000 -0.00203 -0.00205 1.99522 A53 2.09582 0.00144 0.00000 0.00577 0.00576 2.10158 A54 2.18998 -0.00093 0.00000 -0.00361 -0.00362 2.18636 A55 2.12461 -0.00171 0.00000 -0.00687 -0.00687 2.11774 A56 2.08679 0.00051 0.00000 0.00194 0.00194 2.08873 A57 2.07179 0.00119 0.00000 0.00493 0.00493 2.07672 A58 2.11030 -0.00072 0.00000 -0.00295 -0.00295 2.10735 A59 2.10506 0.00060 0.00000 0.00294 0.00294 2.10800 A60 2.06777 0.00013 0.00000 0.00003 0.00003 2.06780 A61 2.09387 -0.00075 0.00000 -0.00305 -0.00305 2.09082 A62 2.09918 -0.00016 0.00000 -0.00178 -0.00178 2.09740 A63 2.09013 0.00091 0.00000 0.00483 0.00483 2.09497 A64 2.08640 0.00167 0.00000 0.00689 0.00690 2.09330 A65 2.09661 -0.00066 0.00000 -0.00274 -0.00274 2.09387 A66 2.10017 -0.00101 0.00000 -0.00415 -0.00415 2.09602 A67 2.09609 -0.00110 0.00000 -0.00471 -0.00471 2.09138 A68 2.08920 0.00096 0.00000 0.00491 0.00491 2.09411 A69 2.09790 0.00014 0.00000 -0.00020 -0.00020 2.09770 A70 2.10791 -0.00029 0.00000 -0.00110 -0.00110 2.10681 A71 2.07803 0.00087 0.00000 0.00505 0.00505 2.08308 A72 2.09724 -0.00059 0.00000 -0.00395 -0.00395 2.09329 A73 3.13997 0.00010 0.00000 0.00544 0.00544 3.14541 A74 3.14122 0.00002 0.00000 0.00083 0.00083 3.14205 D1 -0.00665 -0.00017 0.00000 -0.01087 -0.01088 -0.01753 D2 3.08902 -0.00027 0.00000 -0.01451 -0.01454 3.07448 D3 -0.00192 0.00021 0.00000 0.01279 0.01276 0.01084 D4 3.12453 0.00022 0.00000 0.01049 0.01046 3.13499 D5 -2.82711 -0.00083 0.00000 -0.01612 -0.01612 -2.84324 D6 -0.73024 -0.00005 0.00000 -0.00949 -0.00950 -0.73975 D7 1.35762 0.00041 0.00000 -0.00417 -0.00415 1.35347 D8 0.00358 -0.00010 0.00000 -0.00340 -0.00338 0.00020 D9 3.13782 -0.00006 0.00000 -0.00221 -0.00221 3.13561 D10 -0.00431 0.00005 0.00000 0.00227 0.00228 -0.00203 D11 3.13431 0.00020 0.00000 0.00788 0.00790 -3.14097 D12 -0.00145 -0.00005 0.00000 -0.00136 -0.00137 -0.00282 D13 -3.12404 -0.00011 0.00000 -0.00578 -0.00580 -3.12984 D14 -0.00134 0.00009 0.00000 0.00299 0.00298 0.00163 D15 -3.13572 0.00005 0.00000 0.00182 0.00182 -3.13389 D16 0.00384 -0.00001 0.00000 -0.00067 -0.00067 0.00317 D17 -3.13492 -0.00016 0.00000 -0.00604 -0.00602 -3.14094 D18 3.12419 0.00010 0.00000 0.00442 0.00440 3.12860 D19 -0.01456 -0.00005 0.00000 -0.00095 -0.00095 -0.01551 D20 1.77699 -0.00002 0.00000 -0.00126 -0.00126 1.77573 D21 -0.35188 0.00002 0.00000 -0.00163 -0.00163 -0.35351 D22 -2.41554 -0.00002 0.00000 -0.00206 -0.00206 -2.41759 D23 -1.34123 -0.00012 0.00000 -0.00677 -0.00677 -1.34800 D24 2.81308 -0.00008 0.00000 -0.00714 -0.00714 2.80594 D25 0.74942 -0.00012 0.00000 -0.00757 -0.00757 0.74186 D26 0.01379 0.00008 0.00000 0.00582 0.00579 0.01958 D27 -3.08378 0.00014 0.00000 0.00916 0.00914 -3.07464 D28 -0.01566 0.00010 0.00000 0.00427 0.00424 -0.01142 D29 3.14153 -0.00003 0.00000 -0.00396 -0.00401 3.13752 D30 1.13690 0.00015 0.00000 0.01230 0.01230 1.14920 D31 -0.96463 -0.00041 0.00000 0.00142 0.00143 -0.96320 D32 -3.04798 0.00021 0.00000 0.01258 0.01258 -3.03540 D33 -3.04444 0.00011 0.00000 0.01221 0.01221 -3.03223 D34 1.13722 -0.00045 0.00000 0.00133 0.00133 1.13855 D35 -0.94613 0.00017 0.00000 0.01249 0.01248 -0.93365 D36 -0.96972 0.00037 0.00000 0.01539 0.01539 -0.95433 D37 -3.07125 -0.00019 0.00000 0.00451 0.00452 -3.06673 D38 1.12858 0.00043 0.00000 0.01567 0.01567 1.14425 D39 -0.07917 0.00053 0.00000 0.08936 0.08937 0.01019 D40 3.12088 0.00043 0.00000 0.08199 0.08197 -3.08033 D41 1.95008 0.00106 0.00000 0.09715 0.09717 2.04725 D42 -1.13305 0.00095 0.00000 0.08978 0.08978 -1.04327 D43 -2.20813 -0.00030 0.00000 0.08003 0.08003 -2.12809 D44 0.99193 -0.00041 0.00000 0.07265 0.07264 1.06457 D45 0.13922 -0.00042 0.00000 -0.01418 -0.01419 0.12504 D46 -2.99998 -0.00053 0.00000 -0.02037 -0.02037 -3.02036 D47 -1.88944 -0.00004 0.00000 -0.01139 -0.01137 -1.90081 D48 1.25453 -0.00015 0.00000 -0.01758 -0.01756 1.23698 D49 2.27072 0.00016 0.00000 -0.00328 -0.00330 2.26742 D50 -0.86848 0.00005 0.00000 -0.00947 -0.00949 -0.87797 D51 -3.11096 -0.00019 0.00000 -0.00968 -0.00966 -3.12063 D52 -0.04621 0.00033 0.00000 0.01139 0.01138 -0.03483 D53 -0.02569 0.00003 0.00000 -0.00207 -0.00209 -0.02778 D54 3.03907 0.00056 0.00000 0.01900 0.01894 3.05801 D55 0.06885 -0.00004 0.00000 -0.00065 -0.00066 0.06819 D56 -3.12760 0.00016 0.00000 0.00611 0.00610 -3.12151 D57 -3.01546 -0.00012 0.00000 -0.00784 -0.00787 -3.02333 D58 0.07127 0.00008 0.00000 -0.00108 -0.00112 0.07015 D59 -3.13631 -0.00034 0.00000 -0.01450 -0.01443 3.13244 D60 -0.05230 0.00020 0.00000 0.00512 0.00514 -0.04717 D61 0.07863 -0.00077 0.00000 -0.03420 -0.03421 0.04441 D62 -3.12055 -0.00024 0.00000 -0.01459 -0.01465 -3.13520 D63 -3.11707 0.00051 0.00000 0.01744 0.01747 -3.09960 D64 0.09539 -0.00012 0.00000 -0.00530 -0.00528 0.09011 D65 0.08283 0.00003 0.00000 -0.00221 -0.00221 0.08063 D66 -2.98789 -0.00061 0.00000 -0.02495 -0.02495 -3.01285 D67 -0.03648 -0.00006 0.00000 -0.00176 -0.00176 -0.03824 D68 3.03126 0.00060 0.00000 0.02188 0.02190 3.05317 D69 3.04528 0.00034 0.00000 0.01069 0.01065 3.05593 D70 -0.04033 0.00007 0.00000 0.00356 0.00356 -0.03677 D71 0.05450 -0.00014 0.00000 -0.00512 -0.00513 0.04937 D72 -3.13732 -0.00016 0.00000 -0.00876 -0.00876 3.13711 D73 -3.08943 -0.00003 0.00000 0.00094 0.00093 -3.08850 D74 0.00194 -0.00006 0.00000 -0.00270 -0.00270 -0.00076 D75 0.01030 -0.00020 0.00000 -0.01267 -0.01268 -0.00238 D76 3.13531 -0.00004 0.00000 -0.00383 -0.00387 3.13145 D77 -3.11467 -0.00020 0.00000 -0.01012 -0.01012 -3.12479 D78 0.01034 -0.00004 0.00000 -0.00128 -0.00131 0.00904 D79 -3.00738 0.00005 0.00000 0.00221 0.00221 -3.00517 D80 0.13347 0.00004 0.00000 0.00177 0.00178 0.13524 D81 0.15165 -0.00011 0.00000 -0.00702 -0.00703 0.14463 D82 -2.99069 -0.00011 0.00000 -0.00745 -0.00746 -2.99815 D83 -3.13750 -0.00006 0.00000 -0.00267 -0.00267 -3.14016 D84 0.01625 -0.00011 0.00000 -0.00494 -0.00494 0.01131 D85 0.00484 -0.00005 0.00000 -0.00224 -0.00223 0.00260 D86 -3.12460 -0.00010 0.00000 -0.00451 -0.00451 -3.12911 D87 3.13639 0.00007 0.00000 0.00307 0.00308 3.13947 D88 -0.00378 0.00008 0.00000 0.00360 0.00360 -0.00018 D89 -0.00592 0.00006 0.00000 0.00265 0.00265 -0.00327 D90 3.13709 0.00007 0.00000 0.00317 0.00317 3.14026 D91 -0.00059 0.00000 0.00000 0.00018 0.00018 -0.00041 D92 -3.13873 -0.00001 0.00000 -0.00033 -0.00033 -3.13906 D93 3.12910 0.00006 0.00000 0.00243 0.00243 3.13153 D94 -0.00904 0.00005 0.00000 0.00191 0.00191 -0.00712 D95 -0.00265 0.00003 0.00000 0.00149 0.00149 -0.00116 D96 3.14077 0.00001 0.00000 0.00034 0.00034 3.14111 D97 3.13550 0.00004 0.00000 0.00199 0.00199 3.13749 D98 -0.00426 0.00002 0.00000 0.00084 0.00084 -0.00342 D99 0.00157 -0.00002 0.00000 -0.00108 -0.00107 0.00050 D100 -3.14000 -0.00004 0.00000 -0.00182 -0.00182 3.14137 D101 3.14133 0.00000 0.00000 0.00008 0.00008 3.14141 D102 -0.00024 -0.00002 0.00000 -0.00067 -0.00067 -0.00091 D103 0.00276 -0.00003 0.00000 -0.00102 -0.00102 0.00174 D104 -3.14027 -0.00004 0.00000 -0.00154 -0.00154 3.14138 D105 -3.13885 -0.00001 0.00000 -0.00027 -0.00027 -3.13913 D106 0.00130 -0.00002 0.00000 -0.00079 -0.00079 0.00051 Item Value Threshold Converged? Maximum Force 0.010052 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.251438 0.001800 NO RMS Displacement 0.050486 0.001200 NO Predicted change in Energy=-1.122704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.092106 5.333408 7.711847 2 9 0 -0.414775 7.451288 1.431011 3 9 0 3.018400 10.181132 4.684321 4 8 0 2.643801 5.921745 5.022401 5 1 0 1.703235 5.735183 4.907572 6 7 0 5.285415 6.068245 1.678111 7 7 0 4.982866 8.124536 2.556956 8 7 0 4.764141 7.166547 3.502771 9 7 0 1.836771 7.721534 8.747729 10 7 0 0.000339 9.137800 16.002426 11 6 0 5.292307 7.418723 1.485436 12 6 0 4.949346 5.947267 2.950518 13 6 0 4.377391 7.519565 4.853791 14 6 0 2.852948 7.326055 5.120189 15 6 0 1.986991 8.124098 4.072781 16 6 0 1.134851 7.433520 3.204113 17 6 0 0.398662 8.147231 2.271809 18 6 0 0.434436 9.542181 2.203214 19 6 0 1.310893 10.202997 3.039684 20 6 0 2.077021 9.512174 3.929923 21 6 0 2.491647 7.837796 6.463524 22 6 0 2.136003 7.117514 7.587373 23 6 0 1.695634 5.499956 9.351311 24 6 0 1.598196 6.846486 9.735711 25 6 0 1.257136 7.323287 11.089266 26 6 0 1.162788 6.436885 12.173067 27 6 0 0.839688 6.898271 13.439915 28 6 0 0.604203 8.266060 13.644621 29 6 0 0.697721 9.161592 12.568203 30 6 0 1.022053 8.690618 11.305986 31 6 0 0.270293 8.745676 14.948904 32 1 0 5.534343 7.886290 0.542890 33 1 0 4.831858 5.030396 3.505487 34 1 0 1.065020 6.354383 3.197582 35 1 0 -0.251628 10.056927 1.535958 36 1 0 2.505691 8.911890 6.601992 37 1 0 1.535184 4.622463 9.958709 38 1 0 1.349449 5.378715 12.041177 39 1 0 0.771703 6.206684 14.269837 40 1 0 0.515934 10.217305 12.725290 41 1 0 1.094409 9.379193 10.475109 42 1 0 4.660383 8.555871 5.015504 43 1 0 4.920146 6.886513 5.556980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086520 0.000000 3 F 5.790023 5.461022 0.000000 4 O 2.807780 4.959080 4.289173 0.000000 5 H 2.859476 4.417857 4.641763 0.965741 0.000000 6 N 6.866089 5.870779 5.576064 4.264253 4.834498 7 N 6.536038 5.554776 3.551675 4.049930 4.689391 8 N 5.311921 5.585199 3.678504 2.890441 3.659429 9 N 2.615606 7.660082 4.894605 4.215283 4.325532 10 N 9.358557 14.674562 11.759964 11.742737 11.729171 11 C 7.304658 5.707435 4.799419 4.665366 5.237057 12 C 5.586672 5.774494 4.965908 3.099820 3.796351 13 C 4.262663 5.889392 2.993244 2.363640 3.215280 14 C 3.356519 4.929881 2.892891 1.423163 1.974315 15 C 4.587135 3.633195 2.381002 2.486672 2.546431 16 C 5.064235 2.354898 3.645290 2.805097 2.471676 17 C 6.354476 1.361234 4.101218 4.190369 3.803569 18 C 7.127880 2.385224 3.638820 5.092806 4.839074 19 C 6.793549 3.624591 2.370841 4.902747 4.858426 20 C 5.636068 4.086669 1.379425 3.795515 3.919334 21 C 2.826642 5.824334 2.989022 2.402341 2.731952 22 C 1.788981 6.672231 4.311855 2.875205 3.046220 23 C 1.694925 8.425715 6.741210 4.451561 4.449967 24 C 2.574757 8.566555 6.217185 4.915662 4.955497 25 C 4.007961 9.802732 7.231365 6.379186 6.398000 26 C 4.688686 10.904563 8.575780 7.320574 7.319282 27 C 6.068616 12.086905 9.601270 8.663889 8.654441 28 C 6.783223 12.283096 9.475380 9.165068 9.162381 29 C 6.339046 11.322537 8.281341 8.439371 8.452018 30 C 5.033260 10.055622 7.074848 7.055506 7.080840 31 C 8.205947 13.596991 10.722607 10.589787 10.580394 32 H 8.352254 6.030754 5.361690 5.681609 6.193150 33 H 5.029068 6.139327 5.586444 2.807690 3.500122 34 H 4.740874 2.552208 4.546437 2.451467 1.927380 35 H 8.120735 2.612851 4.541002 6.135025 5.819515 36 H 3.769399 6.115679 2.356121 3.384546 3.688694 37 H 2.421568 9.193814 7.804992 5.223438 5.174975 38 H 4.392800 10.953705 8.942703 7.157755 7.151262 39 H 6.746355 12.953464 10.617250 9.439334 9.420301 40 H 7.174356 11.665239 8.421451 9.072715 9.089324 41 H 4.999940 9.369640 6.154517 6.639774 6.681837 42 H 4.924488 6.310779 2.333938 3.317420 4.088112 43 H 3.879871 6.767864 3.902908 2.529486 3.477903 6 7 8 9 10 6 N 0.000000 7 N 2.256598 0.000000 8 N 2.192573 1.363873 0.000000 9 N 8.037786 6.956005 6.032172 0.000000 10 N 15.573702 14.374734 13.521133 7.616359 0.000000 11 C 1.364170 1.319879 2.100521 8.048188 15.546806 12 C 1.321589 2.212807 1.351269 6.814969 14.318676 13 C 3.607739 2.451131 1.448949 4.653847 12.085915 14 C 4.398509 3.426994 2.508813 3.787885 11.394863 15 C 4.565148 3.357527 2.992386 4.694653 12.136343 16 C 4.628157 3.962768 3.651331 5.595295 12.961039 17 C 5.343690 4.593120 4.640519 6.647324 13.772064 18 C 5.989655 4.777349 5.106744 6.936280 13.811959 19 C 5.894648 4.246930 4.621623 6.246278 13.072295 20 C 5.217767 3.500644 3.592359 5.145422 12.255533 21 C 5.816926 4.642162 3.792212 2.379069 9.944208 22 C 6.777841 5.867182 4.857313 1.341942 8.913795 23 C 8.490435 7.991094 6.811659 2.306434 7.768222 24 C 8.895288 8.038901 6.998228 1.341169 6.861122 25 C 10.313680 9.344698 8.359340 2.444866 5.386199 26 C 11.281669 10.483833 9.416804 3.719881 4.828066 27 C 12.601327 11.709332 10.687382 4.867088 3.505205 28 C 13.036161 11.921789 11.016858 5.078906 2.585310 29 C 12.215148 10.939060 10.134005 4.238776 3.504397 30 C 10.851224 9.620500 8.787274 2.854394 4.827052 31 C 14.437244 13.272322 12.397673 6.477445 1.156091 32 H 2.157772 2.101749 3.141995 9.001031 16.467809 33 H 2.149918 3.239786 2.137226 6.610134 14.013845 34 H 4.494708 4.346648 3.799506 5.767914 13.147053 35 H 6.825587 5.672433 6.113967 7.862895 14.497827 36 H 6.329122 4.808184 4.213311 2.543343 9.731187 37 H 9.204500 8.884648 7.653605 3.340908 7.698736 38 H 11.106773 10.521012 9.368076 4.071005 5.625150 39 H 13.377007 12.593794 11.523481 5.824330 3.491176 40 H 12.728032 11.301690 10.602323 4.877958 3.488666 41 H 10.291457 8.910186 8.183901 2.506547 5.639725 42 H 4.209173 2.516844 2.056538 4.753778 11.948520 43 H 3.981031 3.246041 2.079071 4.515013 11.763509 11 12 13 14 15 11 C 0.000000 12 C 2.104583 0.000000 13 C 3.491856 2.534108 0.000000 14 C 4.378411 3.317139 1.559596 0.000000 15 C 4.256409 3.843646 2.586396 1.576013 0.000000 16 C 4.498723 4.101662 3.639080 2.575801 1.399152 17 C 5.009678 5.099924 4.784441 3.848521 2.401421 18 C 5.350065 5.819475 5.163664 4.389665 2.813657 19 C 5.100934 5.599780 4.460403 3.870818 2.417895 20 C 4.549299 4.681672 3.180522 2.607281 1.398310 21 C 5.727188 4.685681 2.499708 1.482217 2.460142 22 C 6.876526 5.548405 3.557799 2.577692 3.658931 23 C 8.859442 7.194226 5.612337 4.751464 5.902025 24 C 9.057646 7.620869 5.657747 4.807019 5.818267 25 C 10.417545 9.042404 6.975361 6.178714 7.099651 26 C 11.499669 9.981641 8.067073 7.306871 8.315085 27 C 12.767390 11.305801 9.307141 8.570534 9.516415 28 C 13.059176 11.773739 9.595462 8.866026 9.672248 29 C 12.123347 10.995821 8.703355 7.967881 8.655104 30 C 10.784061 9.631378 7.366171 6.593807 7.319242 31 C 14.430745 13.178995 10.967356 10.261047 11.028303 32 H 1.079626 3.146220 4.478492 5.334361 5.010028 33 H 3.161759 1.078168 2.867129 3.434151 4.241000 34 H 4.683398 3.913409 3.882329 2.799508 2.178966 35 H 6.139861 6.777937 6.234905 5.471999 3.896501 36 H 6.014476 5.300349 2.915139 2.198000 2.699366 37 H 9.681498 7.907361 6.521620 5.697121 6.863653 38 H 11.451263 9.794008 8.087657 7.345252 8.452155 39 H 13.614177 12.068429 10.167918 9.449902 10.446691 40 H 12.529171 11.551387 9.173284 8.465136 9.022829 41 H 10.113358 9.124589 6.770185 5.998584 6.584966 42 H 3.762155 3.339533 1.086354 2.188659 2.867434 43 H 4.123011 2.770682 1.090786 2.158076 3.512529 16 17 18 19 20 16 C 0.000000 17 C 1.385838 0.000000 18 C 2.436972 1.397094 0.000000 19 C 2.779933 2.376545 1.380049 0.000000 20 C 2.394846 2.725675 2.383382 1.362613 0.000000 21 C 3.553603 4.695403 5.028646 4.325626 3.065060 22 C 4.507231 5.686290 6.145202 5.557202 4.372050 23 C 6.468477 7.668739 8.308159 7.880562 6.755354 24 C 6.574274 7.670766 8.084529 7.495698 6.406430 25 C 7.886872 8.897382 9.195772 8.549350 7.531243 26 C 9.024201 10.076909 10.467633 9.880498 8.845488 27 C 10.254036 11.246377 11.550668 10.922823 9.939991 28 C 10.487084 11.375290 11.513605 10.803510 9.904411 29 C 9.532235 10.350560 10.375315 9.604852 8.754728 30 C 8.199596 9.071947 9.161381 8.408476 7.496280 31 C 11.849445 12.691861 12.771608 12.043096 11.192396 32 H 5.161650 5.425170 5.613172 5.425739 5.105739 33 H 4.419694 5.557864 6.433463 6.274549 5.277841 34 H 1.081414 2.124945 3.398303 3.859691 3.395897 35 H 3.404017 2.147392 1.086683 2.173476 3.383849 36 H 3.950995 4.875937 4.902714 3.972976 2.772012 37 H 7.327133 8.532532 9.250025 8.891882 7.781332 38 H 9.075350 10.198491 10.721810 10.212838 9.132759 39 H 11.139446 12.159669 12.523685 11.932208 10.933615 40 H 9.939081 10.657121 10.544027 9.718186 8.960618 41 H 7.526930 8.324417 8.299781 7.484054 6.619869 42 H 4.119489 5.084990 5.171113 4.223266 2.960871 43 H 4.490396 5.729361 6.198541 5.510223 4.198187 21 22 23 24 25 21 C 0.000000 22 C 1.381422 0.000000 23 C 3.799796 2.433495 0.000000 24 C 3.533859 2.231154 1.403709 0.000000 25 C 4.815207 3.616352 2.556815 1.475050 0.000000 26 C 6.027213 4.736982 3.020607 2.509593 1.403295 27 C 7.230609 5.998395 4.405066 3.781421 2.424965 28 C 7.437339 6.352624 5.222553 4.275838 2.800890 29 C 6.499055 5.572754 4.975119 3.767438 2.424782 30 C 5.131905 4.188511 3.801945 2.489685 1.404217 31 C 8.818182 7.766848 6.625657 5.705053 4.230113 32 H 6.656896 7.859038 9.900432 10.053974 11.394626 33 H 4.701922 5.318410 6.650568 7.250548 8.691932 34 H 3.860331 4.582536 6.244686 6.578265 7.953261 35 H 6.060611 7.138667 9.254057 8.998041 10.050614 36 H 1.083074 2.080249 4.456035 3.861300 4.921197 37 H 4.844533 3.494209 1.079199 2.236062 2.941075 38 H 6.201766 4.845457 2.714760 2.744340 2.167030 39 H 8.158263 6.880861 5.054207 4.653035 3.405655 40 H 6.983925 6.215426 5.918514 4.633713 3.406067 41 H 4.518959 3.813022 4.083243 2.686097 2.151840 42 H 2.704776 3.880191 6.076807 5.880420 7.070497 43 H 2.761226 3.453594 5.168845 5.338422 6.649406 26 27 28 29 30 26 C 0.000000 27 C 1.386425 0.000000 28 C 2.413166 1.402928 0.000000 29 C 2.792213 2.429539 1.403353 0.000000 30 C 2.418874 2.792744 2.413310 1.385713 0.000000 31 C 3.719185 2.452379 1.429224 2.454265 3.720084 32 H 12.508888 13.760422 14.003780 13.024111 11.698373 33 H 9.516682 10.868267 11.451840 10.783817 9.421233 34 H 8.976397 10.259238 10.630498 9.788967 8.438368 35 H 11.324901 12.364153 12.270264 11.109155 9.946985 36 H 6.242269 7.320343 7.323345 6.239134 4.937378 37 H 2.886899 4.216848 5.265783 5.302311 4.316057 38 H 1.082571 2.127292 3.385733 3.874618 3.408284 39 H 2.145317 1.082444 2.158699 3.410647 3.875180 40 H 3.874913 3.410498 2.158777 1.082706 2.145077 41 H 3.397781 3.874265 3.394875 2.141438 1.081539 42 H 8.243421 9.397662 9.539300 8.550606 7.268133 43 H 7.621844 8.876426 9.270407 8.494829 7.176419 31 32 33 34 35 31 C 0.000000 32 H 15.361706 0.000000 33 H 12.867128 4.174517 0.000000 34 H 12.018463 5.419314 4.004599 0.000000 35 H 13.486990 6.259018 7.415315 4.266543 0.000000 36 H 8.642660 6.851080 5.483192 4.495151 5.880359 37 H 6.595671 10.737946 7.257999 6.995244 10.181789 38 H 4.577759 12.490471 9.225319 8.901798 11.610717 39 H 2.675635 14.626445 11.564590 11.077125 13.342536 40 H 2.677777 13.380169 11.425235 10.295673 11.216775 41 H 4.592968 10.981382 9.025309 7.881164 9.065295 42 H 10.861922 4.606129 3.839079 4.591081 6.203891 43 H 10.643583 5.149553 2.767957 4.551035 7.277871 36 37 38 39 40 36 H 0.000000 37 H 5.532506 0.000000 38 H 6.588244 2.223306 0.000000 39 H 8.313886 4.656016 2.446681 0.000000 40 H 6.569477 6.324167 4.957289 4.305360 0.000000 41 H 4.148630 4.804938 4.303654 4.956704 2.469895 42 H 2.699331 7.047967 8.391465 10.309374 8.909412 43 H 3.320210 5.996591 7.554346 9.673966 9.048532 41 42 43 41 H 0.000000 42 H 6.572771 0.000000 43 H 6.711014 1.774100 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): 0.3079752 0.0577682 0.0547182 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 2788.3398930723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.68D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= -0.040486 0.007523 -0.003766 Rot= 0.999999 0.000004 -0.000335 0.001113 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= 38020800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2705 2485. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2360 1471. Error on total polarization charges = 0.02280 SCF Done: E(RB3LYP) = -1755.12874259 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010806 0.001740465 0.003667159 2 9 -0.001965848 -0.001460397 -0.001725868 3 9 0.002114342 0.001825730 0.003604734 4 8 0.000308914 0.001810325 0.000198436 5 1 0.000369394 -0.000156964 0.000108225 6 7 0.000703345 -0.001344879 -0.001486350 7 7 0.000065872 0.001578700 0.001112283 8 7 0.000415424 0.000011677 -0.002999562 9 7 -0.000760600 -0.001665974 0.003126084 10 7 -0.000025980 -0.000123946 0.000126874 11 6 -0.000881045 -0.001739996 0.002474362 12 6 -0.000105624 0.001155402 0.000351017 13 6 0.000921391 0.000643299 0.001800690 14 6 -0.000779382 -0.002095044 -0.002772506 15 6 0.002856248 0.000457258 0.002986914 16 6 -0.000798493 -0.000460683 -0.000700803 17 6 0.001962827 0.003609401 0.001498344 18 6 -0.001209951 -0.006381855 -0.000423205 19 6 0.002186162 0.008857029 0.000972150 20 6 -0.005574914 -0.006995952 -0.003651344 21 6 -0.000270802 0.000210502 0.000634341 22 6 0.000201576 -0.000768228 -0.003589426 23 6 0.000122460 -0.003307304 -0.004116584 24 6 0.000574573 0.005102807 0.000216680 25 6 -0.000180312 -0.000199696 0.000358942 26 6 0.000162373 -0.000326910 -0.000552110 27 6 -0.000157154 0.000431983 0.000638137 28 6 0.000147532 -0.000778080 -0.000391009 29 6 -0.000140231 0.000365810 0.000315971 30 6 0.000254268 -0.000536920 -0.000506743 31 6 -0.000010783 0.000409183 0.000056289 32 1 -0.000100482 -0.000090346 0.000219038 33 1 0.000045429 -0.000045352 -0.000247461 34 1 -0.000577023 0.000256225 -0.000282626 35 1 -0.000055611 -0.000042209 -0.000227990 36 1 0.000437852 0.000680464 -0.000435625 37 1 -0.000020616 0.000043406 0.000177014 38 1 -0.000100177 0.000145807 0.000063179 39 1 -0.000001437 0.000070518 -0.000037681 40 1 0.000011930 -0.000113100 0.000013168 41 1 -0.000043698 0.000077571 -0.000012077 42 1 -0.000028851 -0.000597157 -0.000185032 43 1 -0.000083705 -0.000252569 -0.000376026 ------------------------------------------------------------------- Cartesian Forces: Max 0.008857029 RMS 0.001847441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005101731 RMS 0.000960057 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= -1.14D-03 DEPred=-1.12D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2426D-01 Trust test= 1.01D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00419 0.00995 0.01076 0.01089 Eigenvalues --- 0.01292 0.01365 0.01478 0.01509 0.01608 Eigenvalues --- 0.01690 0.01695 0.01755 0.01774 0.01900 Eigenvalues --- 0.01954 0.02009 0.02055 0.02058 0.02115 Eigenvalues --- 0.02121 0.02156 0.02157 0.02164 0.02174 Eigenvalues --- 0.02181 0.02189 0.02192 0.02219 0.02242 Eigenvalues --- 0.02284 0.02285 0.02404 0.02423 0.02463 Eigenvalues --- 0.02493 0.02538 0.04206 0.05318 0.05490 Eigenvalues --- 0.06782 0.07445 0.09480 0.12138 0.12892 Eigenvalues --- 0.15986 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16066 Eigenvalues --- 0.16175 0.17172 0.18775 0.22001 0.22046 Eigenvalues --- 0.22069 0.22968 0.23488 0.23539 0.23696 Eigenvalues --- 0.23810 0.24073 0.24383 0.24971 0.24977 Eigenvalues --- 0.24983 0.24988 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25553 0.26486 0.26972 0.29274 Eigenvalues --- 0.33367 0.34340 0.34588 0.35090 0.35162 Eigenvalues --- 0.35238 0.35504 0.35537 0.35550 0.35659 Eigenvalues --- 0.35720 0.35728 0.36014 0.36038 0.36128 Eigenvalues --- 0.38609 0.40986 0.41437 0.41503 0.42179 Eigenvalues --- 0.42518 0.42692 0.43917 0.45153 0.45198 Eigenvalues --- 0.45986 0.46404 0.46560 0.46811 0.47467 Eigenvalues --- 0.47953 0.48681 0.50033 0.50540 0.51992 Eigenvalues --- 0.52733 0.53300 0.53972 0.54198 0.55149 Eigenvalues --- 0.58954 0.62330 1.30722 RFO step: Lambda=-2.96883906D-03 EMin= 2.29998841D-03 Quartic linear search produced a step of 0.07199. Iteration 1 RMS(Cart)= 0.10158686 RMS(Int)= 0.00556430 Iteration 2 RMS(Cart)= 0.01003651 RMS(Int)= 0.00014422 Iteration 3 RMS(Cart)= 0.00009072 RMS(Int)= 0.00013515 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38068 -0.00102 -0.00050 -0.01450 -0.01501 3.36567 R2 3.20294 -0.00285 -0.00140 -0.03814 -0.03955 3.16339 R3 2.57236 0.00299 0.00079 0.02253 0.02332 2.59568 R4 2.60673 0.00430 0.00089 0.02809 0.02898 2.63572 R5 1.82499 -0.00034 -0.00004 -0.00157 -0.00161 1.82338 R6 2.68939 -0.00175 -0.00022 -0.00926 -0.00948 2.67991 R7 2.57791 -0.00020 0.00007 0.00093 0.00099 2.57890 R8 2.49744 -0.00051 0.00054 0.01020 0.01074 2.50818 R9 2.57735 -0.00159 0.00017 -0.00007 0.00010 2.57744 R10 2.49421 0.00031 0.00004 0.00130 0.00133 2.49554 R11 2.55353 -0.00007 -0.00045 -0.00939 -0.00984 2.54369 R12 2.73812 0.00069 0.00032 0.00860 0.00892 2.74704 R13 2.53590 0.00220 0.00019 0.00842 0.00861 2.54451 R14 2.53444 -0.00193 -0.00055 -0.01512 -0.01565 2.51879 R15 2.18470 0.00008 0.00007 0.00147 0.00154 2.18623 R16 2.04020 -0.00025 -0.00003 -0.00142 -0.00145 2.03875 R17 2.03744 -0.00009 -0.00010 -0.00232 -0.00242 2.03502 R18 2.94721 0.00074 0.00023 0.00780 0.00803 2.95524 R19 2.05291 -0.00060 -0.00003 -0.00258 -0.00261 2.05031 R20 2.06129 -0.00014 -0.00016 -0.00379 -0.00396 2.05733 R21 2.97823 -0.00095 0.00004 -0.00356 -0.00352 2.97471 R22 2.80099 0.00023 0.00002 0.00124 0.00126 2.80224 R23 2.64401 0.00096 -0.00021 -0.00217 -0.00251 2.64151 R24 2.64242 -0.00104 0.00022 0.00207 0.00245 2.64487 R25 2.61886 -0.00028 -0.00016 -0.00421 -0.00463 2.61422 R26 2.04358 -0.00022 -0.00011 -0.00301 -0.00312 2.04046 R27 2.64012 -0.00188 0.00007 -0.00342 -0.00350 2.63663 R28 2.60791 0.00397 0.00098 0.02932 0.03042 2.63833 R29 2.05353 0.00015 -0.00005 -0.00047 -0.00052 2.05302 R30 2.57497 0.00203 0.00034 0.01159 0.01219 2.58715 R31 2.61051 -0.00067 -0.00050 -0.01177 -0.01226 2.59825 R32 2.04671 0.00062 0.00001 0.00232 0.00234 2.04905 R33 2.65263 0.00279 0.00080 0.02321 0.02402 2.67665 R34 2.03939 0.00007 -0.00007 -0.00123 -0.00130 2.03809 R35 2.78744 -0.00010 -0.00006 -0.00156 -0.00162 2.78582 R36 2.65184 0.00001 0.00005 0.00102 0.00106 2.65291 R37 2.65359 -0.00037 0.00013 0.00175 0.00189 2.65547 R38 2.61996 0.00049 -0.00007 -0.00022 -0.00029 2.61967 R39 2.04576 -0.00017 -0.00021 -0.00475 -0.00496 2.04081 R40 2.65115 -0.00040 0.00007 0.00039 0.00046 2.65161 R41 2.04552 -0.00007 -0.00017 -0.00377 -0.00394 2.04158 R42 2.65195 0.00002 0.00009 0.00187 0.00196 2.65391 R43 2.70084 0.00027 -0.00012 -0.00170 -0.00182 2.69902 R44 2.61862 0.00030 -0.00015 -0.00240 -0.00255 2.61607 R45 2.04602 -0.00011 -0.00015 -0.00343 -0.00358 2.04244 R46 2.04381 0.00006 -0.00014 -0.00274 -0.00288 2.04093 A1 1.54584 0.00109 -0.00019 0.00093 0.00069 1.54653 A2 1.91975 0.00041 0.00019 0.00681 0.00700 1.92676 A3 1.80071 -0.00193 0.00060 0.00306 0.00366 1.80437 A4 1.79771 -0.00185 0.00066 0.00430 0.00497 1.80268 A5 1.90540 0.00100 -0.00009 0.00243 0.00233 1.90773 A6 2.11564 0.00003 0.00040 0.00848 0.00885 2.12449 A7 2.26204 -0.00103 -0.00031 -0.01074 -0.01108 2.25096 A8 1.96380 0.00065 -0.00053 -0.00717 -0.00769 1.95612 A9 1.99714 0.00217 -0.00088 -0.00675 -0.00763 1.98951 A10 2.15697 -0.00106 0.00043 0.00343 0.00386 2.16083 A11 2.12907 -0.00111 0.00044 0.00329 0.00374 2.13280 A12 1.92382 0.00061 -0.00029 -0.00303 -0.00333 1.92049 A13 2.21572 -0.00054 0.00037 0.00422 0.00457 2.22029 A14 2.14365 -0.00006 -0.00007 -0.00121 -0.00130 2.14234 A15 1.97136 -0.00019 -0.00044 -0.01039 -0.01086 1.96051 A16 1.87725 0.00017 0.00013 0.00681 0.00698 1.88423 A17 1.90380 -0.00033 -0.00008 -0.00902 -0.00914 1.89466 A18 1.92576 0.00027 0.00017 0.00877 0.00895 1.93472 A19 1.87994 0.00001 0.00022 0.00172 0.00184 1.88178 A20 1.90503 0.00007 0.00000 0.00216 0.00215 1.90718 A21 1.82797 -0.00146 0.00013 -0.00258 -0.00256 1.82541 A22 1.95330 0.00062 0.00055 0.01969 0.02021 1.97351 A23 1.94672 0.00137 0.00037 0.01625 0.01668 1.96340 A24 1.93984 0.00205 0.00008 0.01493 0.01456 1.95440 A25 1.92861 -0.00016 -0.00095 -0.02436 -0.02528 1.90333 A26 1.86875 -0.00230 -0.00019 -0.02323 -0.02344 1.84531 A27 2.09132 0.00200 -0.00039 0.00190 0.00116 2.09247 A28 2.13552 -0.00112 0.00076 0.01084 0.01124 2.14676 A29 2.05527 -0.00086 -0.00034 -0.01072 -0.01132 2.04395 A30 2.07947 -0.00049 -0.00050 -0.01399 -0.01494 2.06453 A31 2.13602 0.00087 -0.00007 0.00455 0.00455 2.14058 A32 2.06639 -0.00038 0.00066 0.01052 0.01128 2.07767 A33 2.05972 -0.00036 -0.00040 -0.00954 -0.00982 2.04990 A34 2.08915 -0.00053 0.00009 -0.00046 -0.00026 2.08889 A35 2.13370 0.00089 0.00036 0.01063 0.01056 2.14425 A36 2.05398 0.00200 0.00121 0.03504 0.03622 2.09020 A37 2.07938 -0.00113 -0.00065 -0.01981 -0.02055 2.05883 A38 2.14875 -0.00087 -0.00047 -0.01441 -0.01497 2.13378 A39 2.10635 -0.00510 -0.00274 -0.07783 -0.07990 2.02644 A40 2.05949 -0.00245 -0.00078 -0.02687 -0.02829 2.03120 A41 2.08880 -0.00110 -0.00123 -0.02990 -0.03178 2.05701 A42 2.13391 0.00359 0.00203 0.05899 0.06106 2.19497 A43 2.23961 0.00106 -0.00003 0.00495 0.00491 2.24452 A44 2.04328 -0.00116 0.00001 -0.00707 -0.00706 2.03622 A45 2.00029 0.00010 0.00002 0.00211 0.00212 2.00242 A46 1.96411 -0.00104 0.00052 0.00600 0.00647 1.97058 A47 2.19310 0.00066 -0.00006 0.00154 0.00147 2.19457 A48 2.12489 0.00038 -0.00047 -0.00806 -0.00854 2.11635 A49 1.95561 0.00002 0.00034 0.00677 0.00706 1.96267 A50 2.09357 0.00016 -0.00028 -0.00410 -0.00442 2.08915 A51 2.23385 -0.00018 -0.00007 -0.00236 -0.00248 2.23137 A52 1.99522 -0.00071 -0.00015 -0.00626 -0.00639 1.98883 A53 2.10158 0.00089 0.00041 0.01246 0.01287 2.11445 A54 2.18636 -0.00018 -0.00026 -0.00620 -0.00647 2.17989 A55 2.11774 0.00019 -0.00049 -0.00921 -0.00970 2.10804 A56 2.08873 -0.00031 0.00014 0.00139 0.00153 2.09026 A57 2.07672 0.00013 0.00035 0.00782 0.00817 2.08489 A58 2.10735 -0.00008 -0.00021 -0.00468 -0.00490 2.10245 A59 2.10800 0.00010 0.00021 0.00488 0.00509 2.11309 A60 2.06780 -0.00002 0.00000 -0.00018 -0.00017 2.06762 A61 2.09082 -0.00009 -0.00022 -0.00485 -0.00507 2.08575 A62 2.09740 0.00008 -0.00013 -0.00215 -0.00228 2.09512 A63 2.09497 0.00001 0.00035 0.00700 0.00735 2.10232 A64 2.09330 0.00014 0.00050 0.01077 0.01127 2.10456 A65 2.09387 0.00003 -0.00020 -0.00387 -0.00407 2.08980 A66 2.09602 -0.00018 -0.00030 -0.00690 -0.00720 2.08882 A67 2.09138 -0.00005 -0.00034 -0.00719 -0.00753 2.08385 A68 2.09411 -0.00000 0.00035 0.00709 0.00744 2.10155 A69 2.09770 0.00006 -0.00001 0.00010 0.00009 2.09779 A70 2.10681 -0.00004 -0.00008 -0.00186 -0.00194 2.10487 A71 2.08308 0.00009 0.00036 0.00792 0.00829 2.09137 A72 2.09329 -0.00004 -0.00028 -0.00606 -0.00635 2.08694 A73 3.14541 -0.00035 0.00039 -0.01346 -0.01307 3.13234 A74 3.14205 -0.00003 0.00006 -0.00096 -0.00091 3.14114 D1 -0.01753 0.00040 -0.00078 0.01238 0.01164 -0.00589 D2 3.07448 0.00024 -0.00105 0.00030 -0.00077 3.07372 D3 0.01084 -0.00041 0.00092 -0.01113 -0.01022 0.00063 D4 3.13499 -0.00009 0.00075 0.00608 0.00682 -3.14137 D5 -2.84324 -0.00079 -0.00116 -0.03127 -0.03240 -2.87564 D6 -0.73975 0.00111 -0.00068 -0.00418 -0.00504 -0.74479 D7 1.35347 -0.00045 -0.00030 -0.00911 -0.00926 1.34421 D8 0.00020 0.00015 -0.00024 0.00206 0.00183 0.00203 D9 3.13561 0.00003 -0.00016 -0.00194 -0.00210 3.13351 D10 -0.00203 -0.00007 0.00016 0.00046 0.00061 -0.00142 D11 -3.14097 -0.00004 0.00057 0.00902 0.00959 -3.13138 D12 -0.00282 0.00011 -0.00010 0.00366 0.00359 0.00077 D13 -3.12984 0.00003 -0.00042 -0.00726 -0.00776 -3.13761 D14 0.00163 -0.00016 0.00021 -0.00359 -0.00339 -0.00175 D15 -3.13389 -0.00005 0.00013 0.00034 0.00047 -3.13342 D16 0.00317 -0.00002 -0.00005 -0.00268 -0.00273 0.00044 D17 -3.14094 -0.00005 -0.00043 -0.01082 -0.01122 3.13103 D18 3.12860 0.00008 0.00032 0.00967 0.00993 3.13852 D19 -0.01551 0.00005 -0.00007 0.00153 0.00144 -0.01408 D20 1.77573 0.00031 -0.00009 0.01008 0.00995 1.78568 D21 -0.35351 -0.00004 -0.00012 0.00091 0.00079 -0.35273 D22 -2.41759 -0.00004 -0.00015 -0.00058 -0.00068 -2.41828 D23 -1.34800 0.00019 -0.00049 -0.00348 -0.00401 -1.35201 D24 2.80594 -0.00015 -0.00051 -0.01265 -0.01317 2.79276 D25 0.74186 -0.00015 -0.00054 -0.01414 -0.01464 0.72721 D26 0.01958 -0.00027 0.00042 -0.01028 -0.00984 0.00974 D27 -3.07464 -0.00013 0.00066 0.00097 0.00164 -3.07300 D28 -0.01142 -0.00006 0.00031 0.00175 0.00207 -0.00935 D29 3.13752 0.00009 -0.00029 0.00155 0.00126 3.13878 D30 1.14920 -0.00029 0.00089 -0.01890 -0.01805 1.13116 D31 -0.96320 -0.00126 0.00010 -0.04901 -0.04895 -1.01216 D32 -3.03540 0.00040 0.00091 -0.01382 -0.01281 -3.04821 D33 -3.03223 -0.00001 0.00088 -0.01101 -0.01019 -3.04242 D34 1.13855 -0.00097 0.00010 -0.04113 -0.04110 1.09745 D35 -0.93365 0.00069 0.00090 -0.00593 -0.00495 -0.93860 D36 -0.95433 0.00024 0.00111 -0.00234 -0.00127 -0.95560 D37 -3.06673 -0.00073 0.00033 -0.03246 -0.03218 -3.09891 D38 1.14425 0.00093 0.00113 0.00273 0.00396 1.14822 D39 0.01019 -0.00045 0.00643 -0.13438 -0.12802 -0.11782 D40 -3.08033 -0.00099 0.00590 -0.18189 -0.17626 3.02660 D41 2.04725 -0.00055 0.00700 -0.11546 -0.10821 1.93905 D42 -1.04327 -0.00109 0.00646 -0.16297 -0.15645 -1.19972 D43 -2.12809 -0.00100 0.00576 -0.15117 -0.14530 -2.27339 D44 1.06457 -0.00154 0.00523 -0.19869 -0.19354 0.87103 D45 0.12504 -0.00047 -0.00102 -0.02643 -0.02750 0.09754 D46 -3.02036 -0.00043 -0.00147 -0.03143 -0.03293 -3.05329 D47 -1.90081 0.00060 -0.00082 -0.01799 -0.01852 -1.91933 D48 1.23698 0.00064 -0.00126 -0.02298 -0.02395 1.21303 D49 2.26742 -0.00038 -0.00024 -0.00744 -0.00794 2.25948 D50 -0.87797 -0.00034 -0.00068 -0.01244 -0.01337 -0.89135 D51 -3.12063 0.00001 -0.00070 -0.01971 -0.02047 -3.14109 D52 -0.03483 -0.00006 0.00082 0.00371 0.00447 -0.03036 D53 -0.02778 0.00052 -0.00015 0.02624 0.02562 -0.00217 D54 3.05801 0.00044 0.00136 0.04967 0.05055 3.10856 D55 0.06819 -0.00084 -0.00005 -0.03313 -0.03334 0.03485 D56 -3.12151 0.00020 0.00044 0.01953 0.01971 -3.10179 D57 -3.02333 -0.00145 -0.00057 -0.08004 -0.08065 -3.10398 D58 0.07015 -0.00042 -0.00008 -0.02738 -0.02760 0.04256 D59 3.13244 -0.00000 -0.00104 -0.02199 -0.02315 3.10929 D60 -0.04717 -0.00011 0.00037 -0.00299 -0.00291 -0.05007 D61 0.04441 0.00003 -0.00246 -0.04433 -0.04699 -0.00258 D62 -3.13520 -0.00008 -0.00105 -0.02532 -0.02674 3.12124 D63 -3.09960 -0.00031 0.00126 0.00391 0.00494 -3.09467 D64 0.09011 -0.00014 -0.00038 -0.01420 -0.01466 0.07545 D65 0.08063 -0.00020 -0.00016 -0.01523 -0.01555 0.06508 D66 -3.01285 -0.00004 -0.00180 -0.03333 -0.03514 -3.04799 D67 -0.03824 0.00026 -0.00013 0.01345 0.01335 -0.02489 D68 3.05317 0.00009 0.00158 0.03225 0.03374 3.08691 D69 3.05593 0.00105 0.00077 0.06161 0.06218 3.11811 D70 -0.03677 0.00003 0.00026 0.00796 0.00828 -0.02849 D71 0.04937 0.00032 -0.00037 0.00792 0.00753 0.05690 D72 3.13711 0.00012 -0.00063 -0.00480 -0.00542 3.13169 D73 -3.08850 0.00029 0.00007 0.01283 0.01289 -3.07561 D74 -0.00076 0.00008 -0.00019 0.00011 -0.00006 -0.00082 D75 -0.00238 0.00037 -0.00091 0.00812 0.00721 0.00482 D76 3.13145 0.00022 -0.00028 0.00843 0.00814 3.13959 D77 -3.12479 0.00002 -0.00073 -0.01079 -0.01153 -3.13632 D78 0.00904 -0.00014 -0.00009 -0.01049 -0.01059 -0.00156 D79 -3.00517 -0.00012 0.00016 -0.00584 -0.00568 -3.01085 D80 0.13524 -0.00012 0.00013 -0.00634 -0.00620 0.12904 D81 0.14463 0.00005 -0.00051 -0.00608 -0.00659 0.13803 D82 -2.99815 0.00005 -0.00054 -0.00658 -0.00712 -3.00526 D83 -3.14016 -0.00002 -0.00019 -0.00436 -0.00454 3.13848 D84 0.01131 -0.00003 -0.00036 -0.00792 -0.00827 0.00304 D85 0.00260 -0.00002 -0.00016 -0.00386 -0.00402 -0.00142 D86 -3.12911 -0.00003 -0.00032 -0.00742 -0.00775 -3.13686 D87 3.13947 0.00001 0.00022 0.00430 0.00452 -3.13919 D88 -0.00018 0.00002 0.00026 0.00566 0.00592 0.00574 D89 -0.00327 0.00001 0.00019 0.00380 0.00399 0.00072 D90 3.14026 0.00002 0.00023 0.00516 0.00539 -3.13753 D91 -0.00041 0.00002 0.00001 0.00098 0.00099 0.00058 D92 -3.13906 0.00001 -0.00002 -0.00015 -0.00017 -3.13923 D93 3.13153 0.00003 0.00017 0.00449 0.00466 3.13618 D94 -0.00712 0.00002 0.00014 0.00336 0.00349 -0.00363 D95 -0.00116 0.00000 0.00011 0.00201 0.00212 0.00096 D96 3.14111 0.00001 0.00002 0.00071 0.00073 -3.14134 D97 3.13749 0.00001 0.00014 0.00313 0.00327 3.14076 D98 -0.00342 0.00002 0.00006 0.00182 0.00188 -0.00153 D99 0.00050 -0.00001 -0.00008 -0.00207 -0.00214 -0.00164 D100 3.14137 -0.00001 -0.00013 -0.00266 -0.00279 3.13858 D101 3.14141 -0.00002 0.00001 -0.00076 -0.00075 3.14066 D102 -0.00091 -0.00001 -0.00005 -0.00135 -0.00140 -0.00231 D103 0.00174 0.00001 -0.00007 -0.00088 -0.00095 0.00079 D104 3.14138 -0.00001 -0.00011 -0.00223 -0.00233 3.13905 D105 -3.13913 0.00000 -0.00002 -0.00029 -0.00031 -3.13943 D106 0.00051 -0.00001 -0.00006 -0.00164 -0.00169 -0.00118 Item Value Threshold Converged? Maximum Force 0.005102 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.678240 0.001800 NO RMS Displacement 0.106466 0.001200 NO Predicted change in Energy=-1.801499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.063464 5.337523 7.706178 2 9 0 -0.227597 7.508833 1.243948 3 9 0 2.659490 10.166148 5.037854 4 8 0 2.656516 5.892360 4.991813 5 1 0 1.720100 5.682936 4.890433 6 7 0 5.336617 6.004570 1.719537 7 7 0 5.001854 8.074008 2.542446 8 7 0 4.774225 7.137663 3.507709 9 7 0 1.838272 7.740740 8.719000 10 7 0 0.068891 9.126560 15.997141 11 6 0 5.334435 7.349731 1.489471 12 6 0 4.979575 5.910375 2.994407 13 6 0 4.370687 7.509907 4.853720 14 6 0 2.840845 7.294590 5.096273 15 6 0 1.962085 8.110042 4.076095 16 6 0 1.222123 7.436338 3.100139 17 6 0 0.461827 8.185714 2.220286 18 6 0 0.357649 9.574599 2.303043 19 6 0 1.101284 10.269608 3.258653 20 6 0 1.879188 9.507140 4.088015 21 6 0 2.485575 7.815082 6.438590 22 6 0 2.121954 7.111809 7.562701 23 6 0 1.668377 5.522009 9.322387 24 6 0 1.590406 6.882606 9.708320 25 6 0 1.260364 7.357032 11.064506 26 6 0 1.154194 6.455187 12.135122 27 6 0 0.847113 6.909020 13.408496 28 6 0 0.641385 8.280445 13.622424 29 6 0 0.742917 9.192565 12.559394 30 6 0 1.050914 8.727753 11.292288 31 6 0 0.325059 8.753485 14.932424 32 1 0 5.588652 7.796933 0.541145 33 1 0 4.869083 5.010159 3.575000 34 1 0 1.243870 6.362348 2.990769 35 1 0 -0.330396 10.074989 1.627404 36 1 0 2.520137 8.891074 6.568111 37 1 0 1.506322 4.649844 9.935778 38 1 0 1.314151 5.396993 11.990456 39 1 0 0.769244 6.209268 14.227918 40 1 0 0.581163 10.248013 12.726789 41 1 0 1.127382 9.426402 10.472246 42 1 0 4.644072 8.548206 5.009824 43 1 0 4.911534 6.885394 5.562747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.191937 0.000000 3 F 5.548948 5.458051 0.000000 4 O 2.833254 4.997758 4.274038 0.000000 5 H 2.857556 4.519322 4.582945 0.964890 0.000000 6 N 6.855534 5.783551 5.957933 4.231232 4.820500 7 N 6.541148 5.417811 4.011331 4.032320 4.690435 8 N 5.311861 5.502781 3.998146 2.870198 3.654564 9 N 2.617626 7.758736 4.484177 4.240041 4.348154 10 N 9.331409 14.844583 11.309197 11.758958 11.744957 11 C 7.307234 5.569722 5.261041 4.643445 5.235281 12 C 5.570695 5.721347 5.260235 3.063749 3.777674 13 C 4.263689 5.845911 3.165078 2.360913 3.219438 14 C 3.353511 4.929670 2.877873 1.418146 1.973796 15 C 4.568876 3.630044 2.374643 2.497776 2.571487 16 C 5.131127 2.356350 3.643162 2.831922 2.554907 17 C 6.385330 1.373575 4.085405 4.213965 3.869992 18 C 7.075060 2.394073 3.623202 5.106188 4.867844 19 C 6.710568 3.666993 2.367333 4.958114 4.907464 20 C 5.523654 4.064541 1.394761 3.806275 3.910719 21 C 2.814827 5.868508 2.742230 2.412310 2.743864 22 C 1.781038 6.753121 3.999099 2.895216 3.056825 23 C 1.673996 8.532489 6.395903 4.457292 4.435177 24 C 2.572865 8.680028 5.808429 4.935850 4.966696 25 C 4.000219 9.933802 6.794794 6.400946 6.413512 26 C 4.657412 11.028925 8.149133 7.321243 7.307677 27 C 6.038671 12.226651 9.163037 8.668799 8.650017 28 C 6.759073 12.432907 9.017953 9.178842 9.173786 29 C 6.337105 11.481121 7.822703 8.474756 8.490309 30 C 5.037768 10.202426 6.616227 7.093194 7.120567 31 C 8.179822 13.756052 10.263904 10.603654 10.593206 32 H 8.355438 5.865637 5.866307 5.659794 6.192817 33 H 5.004527 6.136230 5.797108 2.771478 3.478374 34 H 4.894597 2.555587 4.545705 2.494121 2.072950 35 H 8.070045 2.596683 4.536397 6.142905 5.843117 36 H 3.759184 6.148768 1.996728 3.390516 3.707670 37 H 2.398839 9.312797 7.466530 5.225857 5.154463 38 H 4.349718 11.060031 8.537767 7.143412 7.117365 39 H 6.705821 13.086865 10.182692 9.432277 9.400520 40 H 7.177510 11.832701 7.965291 9.116394 9.140327 41 H 5.024570 9.522317 5.694489 6.697973 6.746962 42 H 4.923245 6.244620 2.560681 3.317261 4.095563 43 H 3.886090 6.741763 4.013796 2.529266 3.476084 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.190375 1.363925 0.000000 9 N 8.015309 6.947599 6.011744 0.000000 10 N 15.535306 14.369093 13.493769 7.617254 0.000000 11 C 1.364695 1.320584 2.105253 8.040033 15.535623 12 C 1.327270 2.210446 1.346062 6.781517 14.266386 13 C 3.608623 2.461417 1.453669 4.626748 12.053832 14 C 4.392650 3.435038 2.507213 3.785281 11.395998 15 C 4.623185 3.404934 3.029309 4.659214 12.113168 16 C 4.570019 3.873501 3.587861 5.660733 13.058310 17 C 5.363927 4.552813 4.620892 6.657769 13.814534 18 C 6.154324 4.886484 5.186137 6.835187 13.704468 19 C 6.204633 4.532997 4.833385 6.062484 12.831269 20 C 5.461822 3.767452 3.785818 4.956598 12.051942 21 C 5.803090 4.645282 3.779799 2.371666 9.946168 22 C 6.760370 5.867079 4.845428 1.346498 8.911458 23 C 8.455305 7.974483 6.787276 2.305582 7.752644 24 C 8.867113 8.025408 6.974907 1.332887 6.848329 25 C 10.284621 9.334791 8.336698 2.445937 5.374172 26 C 11.232993 10.461573 9.380973 3.713556 4.819680 27 C 12.554100 11.691455 10.653641 4.864723 3.496312 28 C 12.996289 11.908914 10.986072 5.076159 2.585139 29 C 12.197044 10.942073 10.119638 4.249262 3.503823 30 C 10.836076 9.622737 8.774458 2.866347 4.822764 31 C 14.396272 13.260681 12.366490 6.474729 1.156905 32 H 2.159790 2.103879 3.146177 8.996989 16.465828 33 H 2.156429 3.235888 2.130680 6.565258 13.939017 34 H 4.300536 4.153699 3.651266 5.921647 13.348677 35 H 6.977953 5.768372 6.182280 7.774482 14.406536 36 H 6.306594 4.799218 4.185860 2.532692 9.745290 37 H 9.165863 8.865946 7.628139 3.338320 7.671202 38 H 11.047224 10.489541 9.325184 4.058360 5.613722 39 H 13.317747 12.567518 11.481493 5.816907 3.482993 40 H 12.719306 11.313251 10.594691 4.891739 3.495037 41 H 10.297403 8.928731 8.187952 2.533909 5.633363 42 H 4.216122 2.537878 2.064684 4.720434 11.915869 43 H 3.965705 3.247027 2.075012 4.487592 11.719667 11 12 13 14 15 11 C 0.000000 12 C 2.112464 0.000000 13 C 3.503232 2.527111 0.000000 14 C 4.385208 3.302734 1.563844 0.000000 15 C 4.317574 3.887650 2.601197 1.574149 0.000000 16 C 4.417337 4.056868 3.604707 2.573889 1.397824 17 C 4.997526 5.117272 4.761395 3.837334 2.387579 18 C 5.511836 5.938578 5.183954 4.377995 2.804079 19 C 5.438314 5.840709 4.566091 3.905593 2.464329 20 C 4.831726 4.872894 3.283719 2.614717 1.399606 21 C 5.729427 4.659435 2.481651 1.482883 2.437708 22 C 6.874646 5.520756 3.543143 2.575554 3.630213 23 C 8.839408 7.152496 5.587773 4.730409 5.857282 24 C 9.043530 7.583424 5.629441 4.796281 5.776391 25 C 10.405739 9.002880 6.947758 6.174271 7.063803 26 C 11.471901 9.923861 8.029762 7.286617 8.266749 27 C 12.743368 11.248457 9.271506 8.556675 9.475195 28 C 13.042220 11.721428 9.559895 8.860293 9.638759 29 C 12.125232 10.964078 8.681559 7.981340 8.638552 30 C 10.786229 9.603480 7.345693 6.606695 7.299674 31 C 14.414484 13.124940 10.931325 10.257067 10.997897 32 H 1.078859 3.154135 4.490448 5.343405 5.074042 33 H 3.168530 1.076887 2.851712 3.412718 4.279136 34 H 4.467834 3.762948 3.816341 2.802241 2.179036 35 H 6.287795 6.885382 6.252115 5.460810 3.887490 36 H 6.007378 5.263531 2.875986 2.194977 2.670501 37 H 9.658361 7.863527 6.497065 5.674191 6.820306 38 H 11.412562 9.727682 8.046106 7.311733 8.391517 39 H 13.579752 12.000333 10.126087 9.426367 10.396890 40 H 12.540771 11.527375 9.156578 8.488442 9.017336 41 H 10.134204 9.117012 6.764600 6.031722 6.583333 42 H 3.782304 3.336557 1.084976 2.197874 2.873480 43 H 4.121412 2.748029 1.088692 2.161663 3.522661 16 17 18 19 20 16 C 0.000000 17 C 1.383386 0.000000 18 C 2.440254 1.395244 0.000000 19 C 2.840273 2.414483 1.396145 0.000000 20 C 2.386599 2.691374 2.346435 1.369063 0.000000 21 C 3.589570 4.693294 4.972596 4.248877 2.959048 22 C 4.563932 5.696551 6.069770 5.434914 4.227291 23 C 6.525349 7.680556 8.210523 7.722057 6.582125 24 C 6.641559 7.683908 7.975252 7.301317 6.209622 25 C 7.964854 8.918778 9.082716 8.333051 7.326481 26 C 9.088355 10.088512 10.345771 9.661486 8.636895 27 C 10.328646 11.267406 11.431359 10.694740 9.730712 28 C 10.572051 11.403946 11.396654 10.562956 9.692363 29 C 9.632833 10.391820 10.270691 9.369750 8.553030 30 C 8.295082 9.107253 9.055622 8.180413 7.293493 31 C 11.939120 12.725547 12.656087 11.797376 10.981098 32 H 5.073959 5.408789 5.798946 5.799608 5.409734 33 H 4.405922 5.598509 6.542555 6.477514 5.424527 34 H 1.079763 2.128356 3.402486 3.919027 3.390766 35 H 3.397314 2.132718 1.086409 2.179119 3.355491 36 H 3.978433 4.861868 4.830566 3.855647 2.634621 37 H 7.387238 8.551150 9.155944 8.736693 7.611090 38 H 9.121685 10.196061 10.593076 10.001604 8.925310 39 H 11.204386 12.173088 12.397480 11.701341 10.720334 40 H 10.049315 10.707657 10.447866 9.482435 8.767107 41 H 7.636576 8.371208 8.206724 7.262754 6.428852 42 H 4.073436 5.040248 5.172385 4.310589 3.068203 43 H 4.469869 5.715135 6.212516 5.592831 4.271242 21 22 23 24 25 21 C 0.000000 22 C 1.374932 0.000000 23 C 3.773895 2.414476 0.000000 24 C 3.515960 2.222332 1.416421 0.000000 25 C 4.807292 3.614569 2.562960 1.474194 0.000000 26 C 6.006028 4.719613 3.007770 2.502466 1.403858 27 C 7.217001 5.986624 4.392557 3.774187 2.421937 28 C 7.431358 6.346498 5.210950 4.263192 2.789045 29 C 6.511418 5.585537 4.980730 3.766002 2.423143 30 C 5.142919 4.203359 3.812947 2.490899 1.405215 31 C 8.814401 7.761234 6.612069 5.691446 4.217306 32 H 6.664028 7.860639 9.882007 10.042861 11.387217 33 H 4.663566 5.278769 6.598406 7.202318 8.638482 34 H 3.942047 4.715431 6.401232 6.746573 8.134796 35 H 6.015345 7.072638 9.161740 8.898426 9.948703 36 H 1.084310 2.076907 4.434200 3.841777 4.915066 37 H 4.817467 3.474445 1.078509 2.245893 2.943364 38 H 6.167869 4.816447 2.694383 2.737062 2.168417 39 H 8.136219 6.860723 5.034382 4.642678 3.400844 40 H 7.006239 6.235192 5.925124 4.632029 3.403273 41 H 4.550981 3.848632 4.105988 2.696085 2.156559 42 H 2.690344 3.865423 6.050689 5.845936 7.037581 43 H 2.741659 3.439889 5.148959 5.311842 6.619882 26 27 28 29 30 26 C 0.000000 27 C 1.386270 0.000000 28 C 2.409690 1.403173 0.000000 29 C 2.800428 2.438526 1.404388 0.000000 30 C 2.426024 2.797795 2.407765 1.384366 0.000000 31 C 3.714100 2.448867 1.428261 2.449218 3.711888 32 H 12.485391 13.741881 13.993895 13.033313 11.706604 33 H 9.442679 10.792569 11.380638 10.734854 9.378457 34 H 9.145264 10.439603 10.820082 9.990979 8.634095 35 H 11.212453 12.255774 12.167385 11.019939 9.855610 36 H 6.228238 7.315628 7.325702 6.256586 4.950065 37 H 2.867119 4.195022 5.246022 5.301176 4.321674 38 H 1.079949 2.124897 3.380862 3.880254 3.413311 39 H 2.142069 1.080356 2.161653 3.418293 3.878147 40 H 3.881232 3.418234 2.162664 1.080812 2.142346 41 H 3.404995 3.877799 3.387187 2.135106 1.080013 42 H 8.205477 9.361705 9.501057 8.522336 7.239640 43 H 7.582795 8.836054 9.227065 8.464837 7.150267 31 32 33 34 35 31 C 0.000000 32 H 15.353479 0.000000 33 H 12.792643 4.181885 0.000000 34 H 12.213308 5.189973 3.913043 0.000000 35 H 13.386544 6.434643 7.515332 4.256851 0.000000 36 H 8.648643 6.851076 5.434865 4.562969 5.825614 37 H 6.572803 10.715816 7.203990 7.157842 10.091323 38 H 4.571599 12.454630 9.143691 9.051587 11.488300 39 H 2.677064 14.597093 11.477421 11.248210 13.225958 40 H 2.676571 13.400472 11.383172 10.503697 11.138097 41 H 4.581455 11.008400 9.004195 8.085450 8.987603 42 H 10.823771 4.628794 3.824542 4.518399 6.206220 43 H 10.597941 5.148386 2.733029 4.510034 7.289600 36 37 38 39 40 36 H 0.000000 37 H 5.509721 0.000000 38 H 6.562380 2.194736 0.000000 39 H 8.302430 4.625749 2.441915 0.000000 40 H 6.597743 6.323382 4.961034 4.312798 0.000000 41 H 4.179547 4.821504 4.309986 4.958153 2.460968 42 H 2.656486 7.021946 8.351512 10.269284 8.885276 43 H 3.279068 5.976332 7.514782 9.628130 9.021242 41 42 43 41 H 0.000000 42 H 6.555638 0.000000 43 H 6.699231 1.772626 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): 0.3081305 0.0584054 0.0548754 Standard basis: 6-311++G(d,p) (5D, 7F) 759 basis functions, 1211 primitive gaussians, 789 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.3770911943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.18D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.30D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.019002 0.003701 -0.000419 Rot= 0.999999 -0.000477 -0.000065 -0.001263 Ang= -0.15 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3288 2536. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2870 1382. Error on total polarization charges = 0.02323 SCF Done: E(RB3LYP) = -1755.12718761 A.U. after 20 cycles NFock= 20 Conv=0.12D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000694474 -0.000133638 -0.002659956 2 9 -0.000106631 0.002114888 0.002507558 3 9 0.005237629 0.004066920 -0.002165591 4 8 -0.000584191 0.001743154 0.000208958 5 1 -0.001453809 0.000095285 -0.001264283 6 7 -0.000051257 -0.003099382 0.001072984 7 7 -0.001113816 0.004656907 0.001865418 8 7 0.000669068 0.003832818 -0.000658984 9 7 -0.001024665 -0.002755048 0.001812692 10 7 0.000429338 -0.000235122 -0.001894448 11 6 -0.001851432 -0.004733709 0.007444982 12 6 0.002549227 0.000748881 -0.006982043 13 6 -0.001217807 -0.000700567 -0.004203109 14 6 0.000469909 0.005020172 -0.000415399 15 6 0.000327907 0.000344328 0.002147546 16 6 0.000003181 -0.000588129 0.000207249 17 6 -0.000139348 0.001872202 -0.002893088 18 6 0.000761513 -0.001903697 -0.001813083 19 6 -0.001516715 -0.004967262 -0.001737238 20 6 -0.001568546 -0.001154473 0.001416592 21 6 -0.000331629 -0.002239578 0.004057500 22 6 0.002039769 0.002506885 -0.004227674 23 6 -0.000907426 -0.000179480 0.004365677 24 6 -0.000281705 0.000035024 0.001243864 25 6 0.000138637 -0.001012507 -0.000799624 26 6 -0.000494419 0.003005821 -0.000114858 27 6 0.000093229 0.002123257 -0.001689005 28 6 -0.000318544 0.000777337 0.001030056 29 6 0.000293068 -0.003423738 0.000309620 30 6 0.000365207 -0.001727511 -0.000315296 31 6 -0.000766971 0.000177587 0.003552522 32 1 -0.000116540 0.000091652 -0.000124023 33 1 -0.000185147 -0.001106708 -0.000589333 34 1 0.000923277 -0.001041935 -0.000529549 35 1 -0.000659094 0.000507866 -0.000359581 36 1 -0.000261579 -0.002730095 0.000333723 37 1 -0.000486754 -0.000153133 0.000953716 38 1 0.000381824 -0.001264046 -0.000337107 39 1 -0.000237533 -0.000170349 0.001439028 40 1 -0.000240887 0.000848906 0.000784724 41 1 0.000387444 0.000040680 -0.001496580 42 1 -0.000275001 0.001204101 -0.000410684 43 1 0.000426746 -0.000494563 0.000926125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444982 RMS 0.002026088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009649904 RMS 0.002139035 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= 1.55D-03 DEPred=-1.80D-03 R=-8.63D-01 Trust test=-8.63D-01 RLast= 4.50D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00742 0.01002 0.01076 0.01090 Eigenvalues --- 0.01363 0.01402 0.01477 0.01512 0.01608 Eigenvalues --- 0.01690 0.01703 0.01758 0.01772 0.01905 Eigenvalues --- 0.01974 0.02047 0.02055 0.02092 0.02114 Eigenvalues --- 0.02121 0.02155 0.02156 0.02162 0.02176 Eigenvalues --- 0.02188 0.02191 0.02212 0.02213 0.02265 Eigenvalues --- 0.02283 0.02322 0.02413 0.02439 0.02481 Eigenvalues --- 0.02519 0.03138 0.04329 0.05437 0.06600 Eigenvalues --- 0.06810 0.07369 0.09404 0.11528 0.12826 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16067 Eigenvalues --- 0.16115 0.17077 0.19643 0.22002 0.22058 Eigenvalues --- 0.22131 0.22973 0.23496 0.23542 0.23706 Eigenvalues --- 0.23794 0.24071 0.24538 0.24965 0.24996 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25549 0.26468 0.26972 0.27643 0.30618 Eigenvalues --- 0.33417 0.34569 0.34684 0.35090 0.35172 Eigenvalues --- 0.35260 0.35512 0.35540 0.35567 0.35703 Eigenvalues --- 0.35721 0.35996 0.36025 0.36084 0.36142 Eigenvalues --- 0.38631 0.40993 0.41204 0.41405 0.42227 Eigenvalues --- 0.42494 0.42865 0.43970 0.45153 0.45236 Eigenvalues --- 0.45942 0.46383 0.46529 0.46589 0.47433 Eigenvalues --- 0.47956 0.48545 0.50107 0.50473 0.51934 Eigenvalues --- 0.52741 0.53464 0.53993 0.54239 0.55078 Eigenvalues --- 0.59014 0.62456 1.30762 RFO step: Lambda=-7.23220789D-04 EMin= 2.29635076D-03 Quartic linear search produced a step of -0.65166. Iteration 1 RMS(Cart)= 0.07712148 RMS(Int)= 0.00306869 Iteration 2 RMS(Cart)= 0.00466253 RMS(Int)= 0.00006300 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00006217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36567 0.00154 0.00978 -0.00424 0.00555 3.37123 R2 3.16339 0.00501 0.02577 -0.01022 0.01554 3.17894 R3 2.59568 -0.00277 -0.01520 0.00761 -0.00758 2.58810 R4 2.63572 0.00338 -0.01889 0.01520 -0.00368 2.63203 R5 1.82338 0.00152 0.00105 0.00014 0.00119 1.82457 R6 2.67991 -0.00147 0.00618 -0.00647 -0.00029 2.67961 R7 2.57890 -0.00079 -0.00065 -0.00073 -0.00136 2.57754 R8 2.50818 -0.00602 -0.00700 -0.00152 -0.00852 2.49966 R9 2.57744 -0.00354 -0.00006 -0.00441 -0.00448 2.57296 R10 2.49554 0.00018 -0.00087 0.00072 -0.00013 2.49541 R11 2.54369 0.00406 0.00641 0.00037 0.00677 2.55046 R12 2.74704 -0.00201 -0.00581 0.00155 -0.00426 2.74278 R13 2.54451 0.00234 -0.00561 0.00629 0.00069 2.54520 R14 2.51879 0.00151 0.01020 -0.00513 0.00507 2.52386 R15 2.18623 -0.00191 -0.00100 -0.00011 -0.00112 2.18512 R16 2.03875 0.00012 0.00094 -0.00073 0.00021 2.03896 R17 2.03502 0.00063 0.00158 -0.00014 0.00144 2.03646 R18 2.95524 -0.00082 -0.00523 0.00280 -0.00243 2.95281 R19 2.05031 0.00102 0.00170 -0.00085 0.00085 2.05116 R20 2.05733 0.00110 0.00258 -0.00010 0.00248 2.05981 R21 2.97471 -0.00013 0.00230 -0.00372 -0.00142 2.97329 R22 2.80224 0.00361 -0.00082 0.00443 0.00361 2.80585 R23 2.64151 0.00249 0.00163 0.00281 0.00452 2.64603 R24 2.64487 0.00097 -0.00160 -0.00006 -0.00169 2.64318 R25 2.61422 0.00120 0.00302 -0.00094 0.00218 2.61640 R26 2.04046 0.00111 0.00203 -0.00008 0.00195 2.04241 R27 2.63663 -0.00464 0.00228 -0.00753 -0.00524 2.63139 R28 2.63833 -0.00141 -0.01982 0.01182 -0.00808 2.63025 R29 2.05302 0.00087 0.00034 0.00106 0.00140 2.05442 R30 2.58715 0.00105 -0.00794 0.00659 -0.00145 2.58570 R31 2.59825 0.00235 0.00799 -0.00214 0.00585 2.60409 R32 2.04905 -0.00268 -0.00152 -0.00079 -0.00231 2.04674 R33 2.67665 -0.00093 -0.01565 0.00920 -0.00647 2.67018 R34 2.03809 0.00074 0.00085 0.00055 0.00140 2.03948 R35 2.78582 0.00016 0.00105 -0.00042 0.00063 2.78646 R36 2.65291 -0.00051 -0.00069 -0.00012 -0.00081 2.65210 R37 2.65547 -0.00181 -0.00123 -0.00156 -0.00278 2.65269 R38 2.61967 0.00150 0.00019 0.00177 0.00196 2.62163 R39 2.04081 0.00134 0.00323 -0.00018 0.00305 2.04385 R40 2.65161 -0.00135 -0.00030 -0.00157 -0.00188 2.64974 R41 2.04158 0.00122 0.00257 0.00013 0.00270 2.04427 R42 2.65391 -0.00078 -0.00128 -0.00014 -0.00141 2.65250 R43 2.69902 0.00158 0.00119 0.00140 0.00259 2.70161 R44 2.61607 0.00194 0.00166 0.00128 0.00294 2.61901 R45 2.04244 0.00099 0.00233 -0.00008 0.00225 2.04469 R46 2.04093 0.00119 0.00188 0.00061 0.00249 2.04342 A1 1.54653 0.00237 -0.00045 0.00645 0.00596 1.55249 A2 1.92676 -0.00066 -0.00456 0.00207 -0.00249 1.92427 A3 1.80437 -0.00357 -0.00238 -0.01085 -0.01324 1.79113 A4 1.80268 -0.00487 -0.00324 -0.01133 -0.01457 1.78811 A5 1.90773 0.00127 -0.00152 0.00529 0.00377 1.91150 A6 2.12449 -0.00267 -0.00577 -0.00161 -0.00735 2.11713 A7 2.25096 0.00141 0.00722 -0.00366 0.00358 2.25454 A8 1.95612 0.00380 0.00501 0.00585 0.01083 1.96695 A9 1.98951 0.00572 0.00497 0.01364 0.01862 2.00813 A10 2.16083 -0.00281 -0.00252 -0.00660 -0.00913 2.15170 A11 2.13280 -0.00291 -0.00243 -0.00706 -0.00950 2.12330 A12 1.92049 0.00146 0.00217 0.00325 0.00540 1.92589 A13 2.22029 -0.00177 -0.00298 -0.00429 -0.00726 2.21303 A14 2.14234 0.00032 0.00085 0.00104 0.00190 2.14425 A15 1.96051 0.00151 0.00707 -0.00123 0.00586 1.96637 A16 1.88423 -0.00082 -0.00455 0.00070 -0.00387 1.88036 A17 1.89466 0.00005 0.00595 -0.00433 0.00165 1.89631 A18 1.93472 -0.00092 -0.00583 0.00189 -0.00394 1.93077 A19 1.88178 -0.00020 -0.00120 0.00013 -0.00101 1.88077 A20 1.90718 0.00041 -0.00140 0.00282 0.00142 1.90860 A21 1.82541 0.00417 0.00167 -0.00233 -0.00060 1.82481 A22 1.97351 -0.00384 -0.01317 -0.00448 -0.01759 1.95592 A23 1.96340 -0.00451 -0.01087 -0.00280 -0.01362 1.94978 A24 1.95440 -0.00402 -0.00949 0.00695 -0.00252 1.95188 A25 1.90333 -0.00023 0.01647 -0.00287 0.01349 1.91683 A26 1.84531 0.00805 0.01527 0.00548 0.02067 1.86598 A27 2.09247 -0.00817 -0.00075 -0.00550 -0.00620 2.08627 A28 2.14676 0.00965 -0.00732 0.01247 0.00520 2.15196 A29 2.04395 -0.00149 0.00738 -0.00696 0.00064 2.04459 A30 2.06453 0.00198 0.00973 -0.00287 0.00716 2.07169 A31 2.14058 -0.00122 -0.00297 0.00308 0.00004 2.14062 A32 2.07767 -0.00075 -0.00735 0.00001 -0.00742 2.07025 A33 2.04990 0.00135 0.00640 -0.00096 0.00531 2.05522 A34 2.08889 -0.00125 0.00017 -0.00283 -0.00278 2.08611 A35 2.14425 -0.00011 -0.00688 0.00367 -0.00306 2.14120 A36 2.09020 -0.00168 -0.02360 0.01189 -0.01170 2.07851 A37 2.05883 0.00099 0.01339 -0.00685 0.00657 2.06540 A38 2.13378 0.00069 0.00976 -0.00501 0.00478 2.13856 A39 2.02644 0.00503 0.05207 -0.02547 0.02641 2.05285 A40 2.03120 0.00516 0.01844 -0.00718 0.01110 2.04230 A41 2.05701 -0.00138 0.02071 -0.01311 0.00745 2.06446 A42 2.19497 -0.00376 -0.03979 0.02038 -0.01967 2.17530 A43 2.24452 -0.00213 -0.00320 0.00130 -0.00190 2.24262 A44 2.03622 0.00176 0.00460 -0.00310 0.00150 2.03772 A45 2.00242 0.00037 -0.00138 0.00180 0.00041 2.00283 A46 1.97058 -0.00415 -0.00422 -0.00706 -0.01128 1.95930 A47 2.19457 0.00122 -0.00096 0.00377 0.00283 2.19740 A48 2.11635 0.00294 0.00557 0.00308 0.00867 2.12502 A49 1.96267 -0.00163 -0.00460 -0.00109 -0.00571 1.95696 A50 2.08915 0.00158 0.00288 0.00276 0.00569 2.09484 A51 2.23137 0.00005 0.00162 -0.00166 0.00000 2.23137 A52 1.98883 -0.00039 0.00416 -0.00406 0.00005 1.98888 A53 2.11445 -0.00069 -0.00838 0.00459 -0.00379 2.11065 A54 2.17989 0.00108 0.00422 -0.00058 0.00363 2.18352 A55 2.10804 0.00294 0.00632 0.00239 0.00871 2.11675 A56 2.09026 -0.00145 -0.00100 -0.00255 -0.00354 2.08671 A57 2.08489 -0.00148 -0.00532 0.00015 -0.00517 2.07972 A58 2.10245 0.00091 0.00319 -0.00005 0.00314 2.10559 A59 2.11309 -0.00065 -0.00332 0.00049 -0.00283 2.11026 A60 2.06762 -0.00026 0.00011 -0.00043 -0.00032 2.06730 A61 2.08575 0.00096 0.00330 -0.00006 0.00325 2.08900 A62 2.09512 0.00036 0.00148 0.00086 0.00234 2.09746 A63 2.10232 -0.00132 -0.00479 -0.00080 -0.00559 2.09673 A64 2.10456 -0.00222 -0.00734 -0.00015 -0.00750 2.09707 A65 2.08980 0.00074 0.00265 0.00023 0.00288 2.09268 A66 2.08882 0.00148 0.00469 -0.00007 0.00462 2.09344 A67 2.08385 0.00156 0.00491 0.00039 0.00529 2.08914 A68 2.10155 -0.00144 -0.00485 -0.00089 -0.00574 2.09581 A69 2.09779 -0.00012 -0.00006 0.00051 0.00045 2.09824 A70 2.10487 0.00027 0.00126 -0.00028 0.00099 2.10586 A71 2.09137 -0.00114 -0.00540 -0.00002 -0.00542 2.08595 A72 2.08694 0.00087 0.00414 0.00029 0.00443 2.09137 A73 3.13234 0.00089 0.00852 -0.00075 0.00777 3.14010 A74 3.14114 0.00004 0.00059 -0.00090 -0.00031 3.14083 D1 -0.00589 -0.00002 -0.00759 0.02258 0.01495 0.00907 D2 3.07372 0.00036 0.00050 0.01886 0.01934 3.09306 D3 0.00063 0.00001 0.00666 -0.02334 -0.01674 -0.01612 D4 -3.14137 -0.00015 -0.00445 -0.00598 -0.01046 3.13135 D5 -2.87564 0.00208 0.02111 0.00467 0.02577 -2.84987 D6 -0.74479 -0.00230 0.00329 0.00910 0.01241 -0.73238 D7 1.34421 0.00215 0.00604 0.01099 0.01701 1.36122 D8 0.00203 0.00001 -0.00119 0.00515 0.00397 0.00600 D9 3.13351 0.00014 0.00137 0.00196 0.00333 3.13684 D10 -0.00142 -0.00002 -0.00040 -0.00193 -0.00231 -0.00372 D11 -3.13138 -0.00028 -0.00625 -0.00183 -0.00805 -3.13943 D12 0.00077 -0.00002 -0.00234 0.00450 0.00213 0.00290 D13 -3.13761 0.00007 0.00506 -0.00104 0.00406 -3.13355 D14 -0.00175 0.00000 0.00221 -0.00603 -0.00384 -0.00559 D15 -3.13342 -0.00012 -0.00031 -0.00291 -0.00321 -3.13663 D16 0.00044 0.00003 0.00178 -0.00161 0.00017 0.00061 D17 3.13103 0.00025 0.00731 -0.00175 0.00557 3.13660 D18 3.13852 -0.00008 -0.00647 0.00447 -0.00198 3.13654 D19 -0.01408 0.00014 -0.00094 0.00433 0.00342 -0.01066 D20 1.78568 -0.00069 -0.00648 0.00100 -0.00547 1.78022 D21 -0.35273 0.00007 -0.00051 -0.00107 -0.00158 -0.35431 D22 -2.41828 0.00002 0.00044 -0.00243 -0.00202 -2.42029 D23 -1.35201 -0.00057 0.00261 -0.00575 -0.00312 -1.35513 D24 2.79276 0.00019 0.00858 -0.00783 0.00077 2.79353 D25 0.72721 0.00014 0.00954 -0.00919 0.00033 0.72755 D26 0.00974 0.00005 0.00641 -0.01511 -0.00873 0.00100 D27 -3.07300 -0.00026 -0.00107 -0.01163 -0.01272 -3.08572 D28 -0.00935 -0.00007 -0.00135 -0.00285 -0.00422 -0.01357 D29 3.13878 0.00006 -0.00082 0.00694 0.00606 -3.13834 D30 1.13116 0.00021 0.01176 -0.02942 -0.01764 1.11351 D31 -1.01216 0.00449 0.03190 -0.02641 0.00551 -1.00665 D32 -3.04821 -0.00288 0.00835 -0.03545 -0.02715 -3.07536 D33 -3.04242 -0.00046 0.00664 -0.02804 -0.02137 -3.06379 D34 1.09745 0.00383 0.02678 -0.02503 0.00179 1.09924 D35 -0.93860 -0.00355 0.00323 -0.03406 -0.03087 -0.96947 D36 -0.95560 -0.00062 0.00083 -0.02341 -0.02257 -0.97817 D37 -3.09891 0.00366 0.02097 -0.02040 0.00059 -3.09833 D38 1.14822 -0.00372 -0.00258 -0.02944 -0.03207 1.11615 D39 -0.11782 0.00136 0.08342 0.00858 0.09198 -0.02585 D40 3.02660 0.00300 0.11486 0.00405 0.11901 -3.13757 D41 1.93905 0.00129 0.07052 0.00737 0.07774 2.01679 D42 -1.19972 0.00293 0.10195 0.00284 0.10478 -1.09494 D43 -2.27339 0.00378 0.09468 0.01103 0.10569 -2.16770 D44 0.87103 0.00542 0.12612 0.00650 0.13273 1.00376 D45 0.09754 0.00167 0.01792 -0.00626 0.01168 0.10922 D46 -3.05329 0.00161 0.02146 -0.00745 0.01403 -3.03926 D47 -1.91933 -0.00068 0.01207 0.00002 0.01203 -1.90730 D48 1.21303 -0.00074 0.01561 -0.00117 0.01438 1.22741 D49 2.25948 -0.00036 0.00518 -0.00980 -0.00459 2.25489 D50 -0.89135 -0.00043 0.00872 -0.01098 -0.00224 -0.89358 D51 -3.14109 0.00050 0.01334 0.00199 0.01530 -3.12579 D52 -0.03036 0.00067 -0.00291 0.01045 0.00750 -0.02286 D53 -0.00217 -0.00102 -0.01669 0.00629 -0.01009 -0.01225 D54 3.10856 -0.00086 -0.03294 0.01475 -0.01788 3.09068 D55 0.03485 0.00353 0.02173 0.01430 0.03608 0.07094 D56 -3.10179 -0.00115 -0.01285 -0.00807 -0.02084 -3.12263 D57 -3.10398 0.00514 0.05256 0.00989 0.06253 -3.04145 D58 0.04256 0.00046 0.01798 -0.01248 0.00561 0.04816 D59 3.10929 0.00125 0.01509 0.01179 0.02697 3.13626 D60 -0.05007 0.00055 0.00189 0.00345 0.00548 -0.04459 D61 -0.00258 0.00110 0.03062 0.00359 0.03433 0.03175 D62 3.12124 0.00040 0.01743 -0.00475 0.01284 3.13408 D63 -3.09467 -0.00043 -0.00322 -0.01570 -0.01877 -3.11344 D64 0.07545 -0.00051 0.00955 -0.01715 -0.00753 0.06792 D65 0.06508 0.00026 0.01013 -0.00720 0.00300 0.06808 D66 -3.04799 0.00019 0.02290 -0.00865 0.01424 -3.03375 D67 -0.02489 -0.00073 -0.00870 0.00140 -0.00732 -0.03221 D68 3.08691 -0.00065 -0.02199 0.00291 -0.01904 3.06787 D69 3.11811 -0.00443 -0.04052 -0.01422 -0.05460 3.06351 D70 -0.02849 0.00033 -0.00539 0.00847 0.00299 -0.02550 D71 0.05690 0.00010 -0.00491 0.01211 0.00721 0.06411 D72 3.13169 0.00028 0.00353 0.00778 0.01131 -3.14018 D73 -3.07561 0.00015 -0.00840 0.01330 0.00489 -3.07072 D74 -0.00082 0.00033 0.00004 0.00896 0.00900 0.00818 D75 0.00482 0.00002 -0.00470 0.02062 0.01590 0.02073 D76 3.13959 -0.00013 -0.00531 0.01043 0.00509 -3.13850 D77 -3.13632 0.00020 0.00751 0.00152 0.00902 -3.12730 D78 -0.00156 0.00005 0.00690 -0.00867 -0.00179 -0.00335 D79 -3.01085 -0.00008 0.00370 -0.01040 -0.00669 -3.01754 D80 0.12904 -0.00011 0.00404 -0.01111 -0.00707 0.12197 D81 0.13803 0.00007 0.00430 0.00051 0.00481 0.14284 D82 -3.00526 0.00004 0.00464 -0.00020 0.00444 -3.00083 D83 3.13848 0.00001 0.00296 -0.00182 0.00114 3.13962 D84 0.00304 0.00007 0.00539 -0.00239 0.00300 0.00604 D85 -0.00142 0.00004 0.00262 -0.00111 0.00151 0.00009 D86 -3.13686 0.00010 0.00505 -0.00168 0.00337 -3.13349 D87 -3.13919 -0.00004 -0.00295 0.00104 -0.00191 -3.14110 D88 0.00574 -0.00004 -0.00386 0.00185 -0.00202 0.00373 D89 0.00072 -0.00007 -0.00260 0.00034 -0.00226 -0.00154 D90 -3.13753 -0.00007 -0.00351 0.00115 -0.00237 -3.13990 D91 0.00058 0.00001 -0.00065 0.00093 0.00029 0.00087 D92 -3.13923 0.00002 0.00011 0.00045 0.00056 -3.13867 D93 3.13618 -0.00005 -0.00303 0.00149 -0.00154 3.13464 D94 -0.00363 -0.00004 -0.00228 0.00100 -0.00127 -0.00490 D95 0.00096 -0.00004 -0.00138 0.00001 -0.00137 -0.00041 D96 -3.14134 -0.00000 -0.00048 0.00038 -0.00009 -3.14143 D97 3.14076 -0.00005 -0.00213 0.00050 -0.00163 3.13913 D98 -0.00153 -0.00001 -0.00123 0.00087 -0.00035 -0.00189 D99 -0.00164 0.00002 0.00139 -0.00077 0.00062 -0.00102 D100 3.13858 0.00005 0.00182 -0.00028 0.00153 3.14012 D101 3.14066 -0.00002 0.00049 -0.00115 -0.00065 3.14000 D102 -0.00231 0.00001 0.00091 -0.00065 0.00026 -0.00205 D103 0.00079 0.00004 0.00062 0.00059 0.00121 0.00200 D104 3.13905 0.00004 0.00152 -0.00022 0.00130 3.14035 D105 -3.13943 0.00001 0.00020 0.00010 0.00030 -3.13913 D106 -0.00118 0.00001 0.00110 -0.00071 0.00039 -0.00079 Item Value Threshold Converged? Maximum Force 0.009650 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.502550 0.001800 NO RMS Displacement 0.077921 0.001200 NO Predicted change in Energy=-1.084158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.117639 5.352029 7.707617 2 9 0 -0.396621 7.458003 1.403463 3 9 0 2.895489 10.223219 4.771916 4 8 0 2.659557 5.944444 5.000690 5 1 0 1.721356 5.745763 4.888730 6 7 0 5.324732 5.987140 1.725258 7 7 0 4.992923 8.079778 2.525643 8 7 0 4.776484 7.153965 3.500247 9 7 0 1.859541 7.734962 8.742994 10 7 0 0.001942 9.106461 16.003235 11 6 0 5.313038 7.330057 1.486797 12 6 0 4.979505 5.916904 3.000241 13 6 0 4.382662 7.547911 4.840516 14 6 0 2.855824 7.345014 5.103548 15 6 0 1.973513 8.142724 4.073617 16 6 0 1.150939 7.443292 3.182116 17 6 0 0.396206 8.161826 2.270502 18 6 0 0.381817 9.553837 2.237638 19 6 0 1.216188 10.259728 3.099519 20 6 0 1.986721 9.537494 3.969513 21 6 0 2.506026 7.850961 6.454944 22 6 0 2.154275 7.130759 7.575899 23 6 0 1.691671 5.511614 9.327169 24 6 0 1.610261 6.864951 9.725180 25 6 0 1.263530 7.330876 11.080513 26 6 0 1.144701 6.432157 12.151866 27 6 0 0.820113 6.885348 13.422253 28 6 0 0.607633 8.254440 13.638006 29 6 0 0.723298 9.162220 12.573691 30 6 0 1.049676 8.699324 11.308788 31 6 0 0.273120 8.726415 14.945364 32 1 0 5.555057 7.763457 0.528795 33 1 0 4.870856 5.022333 3.591224 34 1 0 1.107508 6.363753 3.153362 35 1 0 -0.312358 10.046928 1.561710 36 1 0 2.531791 8.924604 6.595319 37 1 0 1.522143 4.632703 9.930123 38 1 0 1.310686 5.372931 12.009511 39 1 0 0.733122 6.186274 14.243218 40 1 0 0.557743 10.218278 12.741208 41 1 0 1.138188 9.396695 10.487134 42 1 0 4.658494 8.589238 4.973579 43 1 0 4.928009 6.935188 5.558343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.106264 0.000000 3 F 5.740373 5.461765 0.000000 4 O 2.823488 4.956927 4.291377 0.000000 5 H 2.873706 4.423198 4.630318 0.965521 0.000000 6 N 6.817436 5.916153 5.755667 4.222965 4.801057 7 N 6.523858 5.540133 3.746906 4.016230 4.662077 8 N 5.293240 5.590167 3.817801 2.862804 3.639331 9 N 2.610936 7.683469 4.799383 4.225024 4.339511 10 N 9.348219 14.697946 11.651708 11.752330 11.738095 11 C 7.267859 5.711700 5.000693 4.616094 5.194547 12 C 5.537937 5.816134 5.101598 3.063447 3.769777 13 C 4.262921 5.887525 3.061643 2.359206 3.214438 14 C 3.361262 4.927656 2.897519 1.417991 1.972504 15 C 4.584180 3.635396 2.380361 2.482450 2.544291 16 C 5.078193 2.357704 3.646767 2.798157 2.473765 17 C 6.357712 1.369561 4.093021 4.182519 3.801118 18 C 7.112590 2.386280 3.631692 5.084316 4.829501 19 C 6.792105 3.650674 2.370295 4.931475 4.881839 20 C 5.613259 4.072986 1.392812 3.798163 3.910576 21 C 2.822179 5.839284 2.934599 2.402756 2.738721 22 C 1.783976 6.686788 4.239697 2.879993 3.053934 23 C 1.682221 8.422263 6.663238 4.454500 4.444710 24 C 2.572339 8.580808 6.120833 4.926374 4.965498 25 C 4.002720 9.819245 7.129330 6.390254 6.407836 26 C 4.675963 10.906705 8.479450 7.326116 7.318252 27 C 6.057368 12.093788 9.501416 8.671309 8.656322 28 C 6.773007 12.301499 9.365785 9.173315 9.169714 29 C 6.335646 11.354848 8.167731 8.453019 8.469175 30 C 5.031238 10.087027 6.961320 7.069171 7.098719 31 C 8.195957 13.617654 10.612082 10.598632 10.588558 32 H 8.316629 6.023356 5.579230 5.629438 6.146332 33 H 4.963224 6.202024 5.687295 2.779698 3.482273 34 H 4.773383 2.553808 4.551051 2.448937 1.941706 35 H 8.106734 2.595125 4.541672 6.122846 5.805608 36 H 3.764574 6.138558 2.267924 3.382384 3.697875 37 H 2.410722 9.185201 7.729622 5.226250 5.166646 38 H 4.376974 10.943065 8.855488 7.160283 7.142350 39 H 6.732528 12.951947 10.520376 9.444255 9.416851 40 H 7.172914 11.707878 8.305101 9.088394 9.111465 41 H 5.004434 9.414205 6.036139 6.658354 6.709062 42 H 4.940690 6.291232 2.412208 3.315330 4.088928 43 H 3.876074 6.774072 3.944712 2.537405 3.485073 6 7 8 9 10 6 N 0.000000 7 N 2.264916 0.000000 8 N 2.193774 1.361554 0.000000 9 N 8.019417 6.970827 6.027646 0.000000 10 N 15.553870 14.408659 13.525280 7.618581 0.000000 11 C 1.363974 1.320513 2.091143 8.046303 15.559252 12 C 1.322761 2.214373 1.349646 6.783710 14.283811 13 C 3.609478 2.452333 1.451416 4.650856 12.092398 14 C 4.399111 3.428216 2.509185 3.793442 11.403969 15 C 4.625148 3.393673 3.027052 4.688534 12.129784 16 C 4.654392 3.949292 3.650958 5.613426 12.979500 17 C 5.414510 4.604523 4.659924 6.649565 13.770829 18 C 6.116884 4.849546 5.163978 6.914596 13.778102 19 C 6.084713 4.398322 4.741525 6.215880 13.011929 20 C 5.365073 3.639635 3.699216 5.104059 12.203917 21 C 5.812819 4.655794 3.790912 2.380456 9.950707 22 C 6.752012 5.870574 4.846386 1.346863 8.919413 23 C 8.438858 7.984641 6.794587 2.304934 7.768395 24 C 8.863780 8.046834 6.989870 1.335570 6.857480 25 C 10.286875 9.362427 8.356589 2.445917 5.383075 26 C 11.242102 10.497030 9.410705 3.718697 4.826059 27 C 12.566546 11.729242 10.685094 4.868030 3.502030 28 C 13.011735 11.947631 11.016556 5.079200 2.585945 29 C 12.204213 10.971082 10.138480 4.242918 3.505030 30 C 10.838638 9.647624 8.789228 2.858176 4.827146 31 C 14.415048 13.302035 12.399338 6.478356 1.156314 32 H 2.154037 2.098442 3.131643 9.007260 16.495425 33 H 2.149113 3.240113 2.135659 6.554930 13.944334 34 H 4.468367 4.293625 3.769105 5.804287 13.185748 35 H 6.948770 5.739760 6.166318 7.850680 14.475528 36 H 6.336143 4.830441 4.213464 2.545521 9.743823 37 H 9.144069 8.874399 7.634841 3.338731 7.694687 38 H 11.056929 10.527565 9.359028 4.068238 5.621556 39 H 13.334986 12.610821 11.519402 5.824063 3.487087 40 H 12.727053 11.340272 10.610521 4.883365 3.490826 41 H 10.291875 8.943075 8.190459 2.514703 5.639384 42 H 4.215018 2.522654 2.060252 4.772045 11.983501 43 H 3.968467 3.242156 2.075231 4.494122 11.750588 11 12 13 14 15 11 C 0.000000 12 C 2.097322 0.000000 13 C 3.487189 2.530418 0.000000 14 C 4.372530 3.312615 1.562558 0.000000 15 C 4.301684 3.891323 2.597293 1.573395 0.000000 16 C 4.495553 4.125634 3.633905 2.570641 1.400217 17 C 5.047897 5.155465 4.782644 3.839668 2.395722 18 C 5.461310 5.911648 5.177400 4.383269 2.809903 19 C 5.288480 5.747393 4.517917 3.898730 2.450329 20 C 4.701174 4.796344 3.233824 2.616934 1.398712 21 C 5.730021 4.668366 2.493988 1.484793 2.457522 22 C 6.862555 5.512895 3.552752 2.578875 3.650031 23 C 8.825671 7.141718 5.614089 4.749272 5.882346 24 C 9.044215 7.581253 5.657966 4.810547 5.805586 25 C 10.413352 9.005475 6.979517 6.185443 7.089413 26 C 11.485859 9.935967 8.073732 7.310269 8.298860 27 C 12.760849 11.263071 9.315415 8.576495 9.503070 28 C 13.063200 11.736242 9.599264 8.872338 9.662073 29 C 12.138441 10.968059 8.706258 7.978279 8.651802 30 C 10.794565 9.602987 7.367027 6.603129 7.315120 31 C 14.438962 13.142655 10.972017 10.268396 11.019389 32 H 1.078971 3.138322 4.473467 5.328163 5.053421 33 H 3.154319 1.077647 2.859652 3.426708 4.285340 34 H 4.625761 3.900702 3.869799 2.796910 2.182102 35 H 6.247566 6.865150 6.248109 5.466474 3.893697 36 H 6.031162 5.287925 2.898334 2.196698 2.698517 37 H 9.640350 7.850209 6.525727 5.694836 6.842708 38 H 11.427015 9.742847 8.097040 7.346351 8.431459 39 H 13.601843 12.021183 10.177623 9.454211 10.430103 40 H 12.554538 11.529971 9.175064 8.477657 9.024382 41 H 10.134418 9.105945 6.769705 6.011877 6.588127 42 H 3.764520 3.337436 1.085426 2.194220 2.866780 43 H 4.108729 2.753805 1.090005 2.160728 3.520170 16 17 18 19 20 16 C 0.000000 17 C 1.384540 0.000000 18 C 2.436798 1.392473 0.000000 19 C 2.818402 2.400173 1.391868 0.000000 20 C 2.388348 2.703487 2.361224 1.368296 0.000000 21 C 3.565650 4.696545 5.019734 4.327207 3.048186 22 C 4.517708 5.683409 6.124536 5.541519 4.338948 23 C 6.464167 7.648425 8.265394 7.845655 6.708148 24 C 6.584614 7.663422 8.049998 7.455145 6.357036 25 C 7.900000 8.891514 9.160536 8.501570 7.480541 26 C 9.026564 10.059491 10.422034 9.828550 8.792214 27 C 10.260661 11.232571 11.506892 10.867482 9.886817 28 C 10.501370 11.369847 11.476402 10.744823 9.850272 29 C 9.557158 10.356808 10.349104 9.550257 8.704536 30 C 8.223786 9.077804 9.135753 8.357911 7.446176 31 C 11.865537 12.688027 12.735099 11.981840 11.138383 32 H 5.151590 5.459486 5.734808 5.627235 5.264862 33 H 4.457151 5.623452 6.520598 6.405363 5.371035 34 H 1.080795 2.125666 3.397324 3.897862 3.392897 35 H 3.397922 2.134962 1.087151 2.178667 3.367908 36 H 3.968752 4.883298 4.899767 3.966610 2.750926 37 H 7.319345 8.508363 9.202838 8.855178 7.733155 38 H 9.068341 10.171651 10.669220 10.162562 9.079767 39 H 11.140136 12.139285 12.473886 11.874696 10.878934 40 H 9.971393 10.671962 10.526036 9.664236 8.913365 41 H 7.561695 8.341971 8.285589 7.438264 6.574133 42 H 4.101886 5.065215 5.167765 4.260529 3.007608 43 H 4.491200 5.731647 6.209047 5.556618 4.236455 21 22 23 24 25 21 C 0.000000 22 C 1.378027 0.000000 23 C 3.792809 2.429523 0.000000 24 C 3.531155 2.232938 1.412998 0.000000 25 C 4.817694 3.621574 2.562662 1.474529 0.000000 26 C 6.026701 4.737801 3.020842 2.508558 1.403429 27 C 7.233126 6.001673 4.406413 3.780622 2.424636 28 C 7.440636 6.356406 5.223174 4.271551 2.797130 29 C 6.506657 5.581438 4.980419 3.765390 2.423891 30 C 5.138139 4.197022 3.807947 2.487366 1.403742 31 C 8.822671 7.771350 6.626564 5.701168 4.226761 32 H 6.665095 7.850306 9.869547 10.047001 11.399259 33 H 4.668452 5.263355 6.576297 7.186942 8.627377 34 H 3.881763 4.608997 6.259655 6.610049 7.987452 35 H 6.058820 7.124521 9.213445 8.970155 10.023372 36 H 1.083087 2.078926 4.451663 3.858421 4.925994 37 H 4.837570 3.490308 1.079248 2.243368 2.944557 38 H 6.198603 4.843399 2.712810 2.744820 2.167674 39 H 8.159141 6.882214 5.053861 4.652165 3.405018 40 H 6.994077 6.225922 5.924031 4.631309 3.404868 41 H 4.529772 3.826511 4.092153 2.685731 2.153001 42 H 2.715255 3.894912 6.101439 5.902761 7.099570 43 H 2.740170 3.435459 5.167639 5.326810 6.639227 26 27 28 29 30 26 C 0.000000 27 C 1.387308 0.000000 28 C 2.412005 1.402180 0.000000 29 C 2.794416 2.431785 1.403642 0.000000 30 C 2.420714 2.794628 2.412174 1.385921 0.000000 31 C 3.718455 2.451244 1.429631 2.453043 3.718664 32 H 12.502775 13.763432 14.020324 13.053044 11.721030 33 H 9.442268 10.794836 11.382417 10.725000 9.363891 34 H 8.998840 10.286145 10.665473 9.834715 8.483466 35 H 11.284547 12.326823 12.243215 11.095901 9.933615 36 H 6.245920 7.327717 7.331503 6.250443 4.946129 37 H 2.883858 4.214526 5.263241 5.305010 4.319878 38 H 1.081561 2.126948 3.383692 3.875827 3.409403 39 H 2.145602 1.081783 2.158550 3.412283 3.876404 40 H 3.876410 3.411902 2.159489 1.082002 2.145005 41 H 3.399979 3.875946 3.393262 2.140287 1.081330 42 H 8.278136 9.434855 9.570468 8.577632 7.291813 43 H 7.618464 8.872337 9.256728 8.476696 7.156902 31 32 33 34 35 31 C 0.000000 32 H 15.383875 0.000000 33 H 12.797496 4.166577 0.000000 34 H 12.055276 5.350535 4.019194 0.000000 35 H 13.461380 6.380260 7.498746 4.256190 0.000000 36 H 8.652405 6.876854 5.451929 4.520355 5.889484 37 H 6.593268 10.698177 7.179647 7.006636 10.134573 38 H 4.576203 12.471413 9.146873 8.913718 11.560150 39 H 2.675243 14.622721 11.486539 11.097592 13.297305 40 H 2.676745 13.421712 11.372027 10.348255 11.214617 41 H 4.590580 11.015658 8.978944 7.936239 9.065875 42 H 10.894348 4.608888 3.831294 4.568968 6.202829 43 H 10.629800 5.135716 2.744420 4.550461 7.288172 36 37 38 39 40 36 H 0.000000 37 H 5.528175 0.000000 38 H 6.589305 2.217319 0.000000 39 H 8.320097 4.651766 2.446335 0.000000 40 H 6.583495 6.326999 4.957790 4.306256 0.000000 41 H 4.160676 4.811788 4.305584 4.957725 2.468353 42 H 2.695436 7.075181 8.429518 10.349346 8.933420 43 H 3.282522 6.001151 7.559314 9.673933 9.026154 41 42 43 41 H 0.000000 42 H 6.591193 0.000000 43 H 6.686908 1.774956 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): 0.3044748 0.0580478 0.0547135 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 2786.1052253292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.46D-07 NBFU= 753 Lowest energy guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.027690 -0.004608 0.002890 Rot= 0.999999 -0.000104 -0.000228 -0.001285 Ang= -0.15 deg. B after Tr= 0.005619 -0.007240 0.003079 Rot= 1.000000 0.000371 -0.000142 0.000103 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 950 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3027 862. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12936442 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001172227 -0.000818467 -0.001602494 2 9 0.000463057 0.000761528 0.000619355 3 9 0.000898375 -0.000894531 0.001718366 4 8 -0.000243107 -0.000495565 0.000746301 5 1 -0.000011113 0.000011610 -0.000093654 6 7 -0.000774208 0.001549734 0.001148041 7 7 -0.000481034 -0.001615860 -0.000786419 8 7 -0.000549385 0.000566524 0.002508165 9 7 -0.000653918 -0.000344548 0.000977422 10 7 0.000175130 -0.000137770 -0.000588759 11 6 0.001114934 0.000808024 -0.002184342 12 6 0.000422132 -0.000614651 -0.000110764 13 6 -0.000033080 -0.000485341 -0.000790313 14 6 0.000109382 0.001268091 -0.001415576 15 6 0.000301517 0.000012712 0.001205592 16 6 -0.000404771 0.000038170 0.000369853 17 6 -0.000327811 0.000037210 -0.000403835 18 6 -0.000203685 0.000176388 -0.000254391 19 6 -0.000459506 -0.002382985 -0.000167547 20 6 0.000428622 -0.000130344 -0.001091596 21 6 0.000073482 0.000333844 0.000460025 22 6 0.001232955 0.000838963 -0.000180288 23 6 0.001315928 0.000049028 0.001206748 24 6 -0.000847723 0.000624928 -0.000991593 25 6 0.000107390 -0.000484112 -0.000268443 26 6 -0.000145950 0.000804699 0.000078642 27 6 0.000078913 0.000324973 -0.000746647 28 6 -0.000059590 0.000335430 0.000326661 29 6 0.000149009 -0.000890069 -0.000154874 30 6 -0.000027028 0.000052944 0.000247415 31 6 -0.000276431 0.000119616 0.000868249 32 1 0.000109432 0.000163769 -0.000388070 33 1 -0.000151084 -0.000210522 0.000064580 34 1 0.000119764 -0.000152277 -0.000652753 35 1 -0.000044537 0.000238685 -0.000059422 36 1 -0.000167814 0.000542939 -0.000305446 37 1 -0.000044596 -0.000025817 0.000246000 38 1 0.000146130 -0.000413225 -0.000092599 39 1 -0.000045830 -0.000104594 0.000316818 40 1 -0.000063764 0.000262335 0.000178119 41 1 0.000114358 -0.000024975 -0.000294901 42 1 -0.000176232 0.000408396 -0.000067526 43 1 0.000003910 -0.000104890 0.000405900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508165 RMS 0.000697522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003862329 RMS 0.000625818 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= -6.22D-04 DEPred=-1.08D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.2426D-01 6.4638D-01 Trust test= 5.74D-01 RLast= 2.15D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00778 0.00992 0.01068 0.01089 Eigenvalues --- 0.01360 0.01411 0.01510 0.01551 0.01618 Eigenvalues --- 0.01691 0.01704 0.01756 0.01773 0.01922 Eigenvalues --- 0.01986 0.02051 0.02055 0.02115 0.02121 Eigenvalues --- 0.02123 0.02156 0.02157 0.02171 0.02187 Eigenvalues --- 0.02191 0.02193 0.02208 0.02217 0.02272 Eigenvalues --- 0.02288 0.02330 0.02428 0.02444 0.02481 Eigenvalues --- 0.02522 0.03112 0.04334 0.05442 0.06545 Eigenvalues --- 0.06825 0.07476 0.09477 0.11804 0.12854 Eigenvalues --- 0.15992 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16019 0.16054 Eigenvalues --- 0.16220 0.17123 0.19407 0.22002 0.22067 Eigenvalues --- 0.22146 0.22977 0.23495 0.23611 0.23703 Eigenvalues --- 0.23791 0.24089 0.24761 0.24970 0.24982 Eigenvalues --- 0.24991 0.24997 0.24999 0.25000 0.25130 Eigenvalues --- 0.25776 0.26550 0.26972 0.27744 0.33275 Eigenvalues --- 0.34207 0.34598 0.35010 0.35147 0.35172 Eigenvalues --- 0.35251 0.35516 0.35542 0.35573 0.35701 Eigenvalues --- 0.35732 0.36014 0.36036 0.36131 0.37434 Eigenvalues --- 0.38657 0.40823 0.41010 0.41430 0.42195 Eigenvalues --- 0.42298 0.43422 0.44415 0.45160 0.45250 Eigenvalues --- 0.45709 0.46328 0.46432 0.46929 0.47775 Eigenvalues --- 0.47963 0.48706 0.50021 0.50853 0.51988 Eigenvalues --- 0.52774 0.53497 0.54170 0.54332 0.55023 Eigenvalues --- 0.59158 0.62644 1.30768 RFO step: Lambda=-2.77291867D-04 EMin= 2.40711658D-03 Quartic linear search produced a step of -0.22085. Iteration 1 RMS(Cart)= 0.03666575 RMS(Int)= 0.00031597 Iteration 2 RMS(Cart)= 0.00065792 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37123 0.00066 0.00209 -0.00063 0.00145 3.37268 R2 3.17894 0.00100 0.00530 -0.00372 0.00157 3.18051 R3 2.58810 -0.00105 -0.00348 0.00272 -0.00075 2.58735 R4 2.63203 0.00113 -0.00559 0.00878 0.00319 2.63523 R5 1.82457 0.00002 0.00009 0.00001 0.00010 1.82468 R6 2.67961 0.00047 0.00216 -0.00226 -0.00011 2.67951 R7 2.57754 -0.00032 0.00008 -0.00069 -0.00061 2.57693 R8 2.49966 0.00047 -0.00049 0.00026 -0.00022 2.49943 R9 2.57296 0.00123 0.00097 -0.00021 0.00075 2.57372 R10 2.49541 -0.00001 -0.00026 0.00035 0.00008 2.49549 R11 2.55046 0.00010 0.00068 -0.00009 0.00058 2.55104 R12 2.74278 -0.00049 -0.00103 0.00014 -0.00089 2.74189 R13 2.54520 0.00027 -0.00205 0.00316 0.00112 2.54632 R14 2.52386 -0.00087 0.00234 -0.00377 -0.00142 2.52244 R15 2.18512 -0.00062 -0.00009 -0.00030 -0.00039 2.18472 R16 2.03896 0.00043 0.00027 0.00044 0.00071 2.03967 R17 2.03646 0.00023 0.00022 0.00026 0.00048 2.03693 R18 2.95281 -0.00040 -0.00124 0.00048 -0.00076 2.95205 R19 2.05116 0.00034 0.00039 0.00018 0.00057 2.05172 R20 2.05981 0.00033 0.00033 0.00043 0.00076 2.06057 R21 2.97329 -0.00244 0.00109 -0.00794 -0.00684 2.96644 R22 2.80585 0.00010 -0.00107 0.00203 0.00095 2.80680 R23 2.64603 0.00054 -0.00044 0.00187 0.00144 2.64747 R24 2.64318 -0.00255 -0.00017 -0.00371 -0.00389 2.63929 R25 2.61640 0.00045 0.00054 0.00022 0.00078 2.61718 R26 2.04241 0.00017 0.00026 0.00015 0.00041 2.04281 R27 2.63139 -0.00047 0.00193 -0.00374 -0.00181 2.62959 R28 2.63025 -0.00061 -0.00493 0.00516 0.00021 2.63046 R29 2.05442 0.00017 -0.00020 0.00074 0.00054 2.05496 R30 2.58570 -0.00058 -0.00237 0.00229 -0.00011 2.58560 R31 2.60409 -0.00048 0.00142 -0.00200 -0.00058 2.60351 R32 2.04674 0.00049 -0.00001 0.00070 0.00069 2.04743 R33 2.67018 0.00007 -0.00388 0.00477 0.00090 2.67107 R34 2.03948 0.00017 -0.00002 0.00047 0.00045 2.03994 R35 2.78646 -0.00020 0.00022 -0.00061 -0.00039 2.78607 R36 2.65210 -0.00029 -0.00006 -0.00044 -0.00049 2.65160 R37 2.65269 -0.00008 0.00020 -0.00066 -0.00046 2.65222 R38 2.62163 0.00002 -0.00037 0.00072 0.00035 2.62199 R39 2.04385 0.00044 0.00042 0.00054 0.00097 2.04482 R40 2.64974 -0.00010 0.00031 -0.00077 -0.00046 2.64927 R41 2.04427 0.00031 0.00028 0.00047 0.00075 2.04502 R42 2.65250 -0.00018 -0.00012 -0.00024 -0.00036 2.65214 R43 2.70161 0.00027 -0.00017 0.00094 0.00077 2.70238 R44 2.61901 0.00015 -0.00009 0.00064 0.00055 2.61956 R45 2.04469 0.00029 0.00029 0.00037 0.00067 2.04535 R46 2.04342 0.00022 0.00009 0.00054 0.00063 2.04404 A1 1.55249 -0.00043 -0.00147 0.00188 0.00027 1.55277 A2 1.92427 -0.00002 -0.00100 0.00104 0.00004 1.92431 A3 1.79113 0.00173 0.00212 0.00029 0.00240 1.79353 A4 1.78811 0.00175 0.00212 0.00053 0.00265 1.79076 A5 1.91150 -0.00110 -0.00135 -0.00041 -0.00176 1.90974 A6 2.11713 0.00017 -0.00033 0.00001 -0.00032 2.11682 A7 2.25454 0.00093 0.00166 0.00040 0.00206 2.25660 A8 1.96695 0.00002 -0.00069 0.00187 0.00109 1.96804 A9 2.00813 -0.00196 -0.00243 -0.00045 -0.00289 2.00524 A10 2.15170 0.00097 0.00116 0.00029 0.00145 2.15315 A11 2.12330 0.00100 0.00127 0.00021 0.00148 2.12478 A12 1.92589 -0.00042 -0.00046 0.00007 -0.00039 1.92551 A13 2.21303 0.00018 0.00059 -0.00112 -0.00053 2.21250 A14 2.14425 0.00024 -0.00013 0.00106 0.00093 2.14518 A15 1.96637 0.00020 0.00110 -0.00039 0.00071 1.96708 A16 1.88036 -0.00024 -0.00069 -0.00284 -0.00354 1.87682 A17 1.89631 0.00035 0.00165 0.00267 0.00432 1.90063 A18 1.93077 -0.00036 -0.00111 -0.00291 -0.00402 1.92675 A19 1.88077 -0.00004 -0.00018 0.00191 0.00173 1.88250 A20 1.90860 0.00011 -0.00079 0.00176 0.00098 1.90958 A21 1.82481 0.00046 0.00070 0.00379 0.00449 1.82930 A22 1.95592 0.00063 -0.00058 0.00371 0.00314 1.95906 A23 1.94978 -0.00011 -0.00068 0.00089 0.00023 1.95001 A24 1.95188 -0.00073 -0.00266 -0.00091 -0.00358 1.94830 A25 1.91683 0.00018 0.00260 -0.00358 -0.00099 1.91584 A26 1.86598 -0.00044 0.00061 -0.00388 -0.00328 1.86269 A27 2.08627 0.00329 0.00111 0.00658 0.00769 2.09396 A28 2.15196 -0.00386 -0.00363 -0.00475 -0.00838 2.14358 A29 2.04459 0.00057 0.00236 -0.00191 0.00047 2.04506 A30 2.07169 -0.00060 0.00172 -0.00310 -0.00133 2.07036 A31 2.14062 0.00071 -0.00101 0.00373 0.00269 2.14331 A32 2.07025 -0.00012 -0.00085 -0.00071 -0.00159 2.06866 A33 2.05522 0.00030 0.00099 -0.00028 0.00069 2.05591 A34 2.08611 -0.00035 0.00067 -0.00238 -0.00173 2.08439 A35 2.14120 0.00005 -0.00166 0.00258 0.00096 2.14216 A36 2.07851 -0.00067 -0.00542 0.00446 -0.00096 2.07755 A37 2.06540 0.00052 0.00309 -0.00195 0.00115 2.06655 A38 2.13856 0.00015 0.00225 -0.00247 -0.00021 2.13834 A39 2.05285 0.00094 0.01181 -0.01132 0.00044 2.05330 A40 2.04230 -0.00211 0.00380 -0.00929 -0.00549 2.03681 A41 2.06446 0.00243 0.00537 0.00017 0.00554 2.07001 A42 2.17530 -0.00030 -0.00914 0.00944 0.00027 2.17557 A43 2.24262 -0.00047 -0.00067 -0.00066 -0.00133 2.24129 A44 2.03772 -0.00008 0.00123 -0.00215 -0.00092 2.03680 A45 2.00283 0.00056 -0.00056 0.00283 0.00227 2.00510 A46 1.95930 0.00013 0.00106 -0.00215 -0.00118 1.95812 A47 2.19740 -0.00046 -0.00095 0.00062 -0.00031 2.19709 A48 2.12502 0.00036 -0.00003 0.00206 0.00205 2.12707 A49 1.95696 -0.00006 -0.00030 -0.00014 -0.00058 1.95638 A50 2.09484 0.00022 -0.00028 0.00177 0.00146 2.09631 A51 2.23137 -0.00016 0.00055 -0.00153 -0.00101 2.23036 A52 1.98888 0.00036 0.00140 -0.00099 0.00035 1.98923 A53 2.11065 -0.00030 -0.00200 0.00164 -0.00034 2.11031 A54 2.18352 -0.00005 0.00063 -0.00055 0.00009 2.18361 A55 2.11675 0.00037 0.00022 0.00158 0.00180 2.11855 A56 2.08671 -0.00012 0.00044 -0.00126 -0.00082 2.08589 A57 2.07972 -0.00025 -0.00066 -0.00032 -0.00098 2.07874 A58 2.10559 0.00014 0.00039 0.00013 0.00052 2.10611 A59 2.11026 -0.00012 -0.00050 0.00001 -0.00049 2.10977 A60 2.06730 -0.00002 0.00011 -0.00014 -0.00003 2.06728 A61 2.08900 0.00027 0.00040 0.00052 0.00092 2.08992 A62 2.09746 -0.00000 -0.00001 0.00044 0.00043 2.09789 A63 2.09673 -0.00027 -0.00039 -0.00096 -0.00135 2.09538 A64 2.09707 -0.00048 -0.00083 -0.00095 -0.00178 2.09528 A65 2.09268 0.00018 0.00026 0.00043 0.00069 2.09337 A66 2.09344 0.00031 0.00057 0.00052 0.00109 2.09453 A67 2.08914 0.00029 0.00049 0.00072 0.00122 2.09036 A68 2.09581 -0.00028 -0.00037 -0.00108 -0.00145 2.09436 A69 2.09824 -0.00001 -0.00012 0.00035 0.00023 2.09847 A70 2.10586 0.00003 0.00021 -0.00011 0.00010 2.10597 A71 2.08595 -0.00025 -0.00063 -0.00069 -0.00132 2.08463 A72 2.09137 0.00022 0.00042 0.00079 0.00122 2.09259 A73 3.14010 0.00015 0.00117 0.00532 0.00649 3.14659 A74 3.14083 0.00005 0.00027 0.00162 0.00188 3.14272 D1 0.00907 -0.00077 -0.00587 -0.02287 -0.02874 -0.01968 D2 3.09306 -0.00035 -0.00410 -0.01237 -0.01648 3.07658 D3 -0.01612 0.00081 0.00595 0.02395 0.02992 0.01380 D4 3.13135 0.00020 0.00080 0.00676 0.00754 3.13889 D5 -2.84987 0.00028 0.00146 0.00389 0.00534 -2.84452 D6 -0.73238 0.00004 -0.00163 0.00722 0.00560 -0.72678 D7 1.36122 -0.00016 -0.00171 0.00544 0.00372 1.36494 D8 0.00600 -0.00026 -0.00128 -0.00497 -0.00625 -0.00026 D9 3.13684 0.00000 -0.00027 0.00112 0.00085 3.13769 D10 -0.00372 0.00011 0.00037 0.00186 0.00223 -0.00149 D11 -3.13943 -0.00000 -0.00034 -0.00068 -0.00101 -3.14044 D12 0.00290 -0.00019 -0.00126 -0.00429 -0.00555 -0.00265 D13 -3.13355 -0.00013 0.00082 -0.00373 -0.00291 -3.13646 D14 -0.00559 0.00029 0.00160 0.00581 0.00740 0.00181 D15 -3.13663 0.00003 0.00061 -0.00018 0.00043 -3.13620 D16 0.00061 0.00005 0.00057 0.00154 0.00211 0.00272 D17 3.13660 0.00016 0.00125 0.00395 0.00520 -3.14139 D18 3.13654 -0.00003 -0.00175 0.00093 -0.00082 3.13572 D19 -0.01066 0.00008 -0.00107 0.00334 0.00227 -0.00839 D20 1.78022 -0.00041 -0.00099 -0.01093 -0.01192 1.76830 D21 -0.35431 0.00008 0.00018 -0.00504 -0.00486 -0.35917 D22 -2.42029 -0.00010 0.00060 -0.00700 -0.00640 -2.42669 D23 -1.35513 -0.00031 0.00157 -0.01026 -0.00868 -1.36381 D24 2.79353 0.00017 0.00274 -0.00436 -0.00163 2.79190 D25 0.72755 -0.00001 0.00316 -0.00633 -0.00317 0.72438 D26 0.00100 0.00051 0.00410 0.01525 0.01933 0.02034 D27 -3.08572 0.00014 0.00245 0.00529 0.00772 -3.07800 D28 -0.01357 0.00011 0.00047 0.00315 0.00361 -0.00995 D29 -3.13834 -0.00011 -0.00162 -0.00330 -0.00494 3.13991 D30 1.11351 0.00059 0.00788 0.03350 0.04139 1.15490 D31 -1.00665 -0.00006 0.00959 0.02714 0.03674 -0.96991 D32 -3.07536 0.00082 0.00882 0.03488 0.04370 -3.03166 D33 -3.06379 0.00017 0.00697 0.02753 0.03450 -3.02929 D34 1.09924 -0.00048 0.00868 0.02116 0.02986 1.12909 D35 -0.96947 0.00040 0.00791 0.02891 0.03682 -0.93266 D36 -0.97817 0.00007 0.00527 0.02915 0.03442 -0.94375 D37 -3.09833 -0.00059 0.00698 0.02279 0.02977 -3.06856 D38 1.11615 0.00030 0.00621 0.03053 0.03673 1.15288 D39 -0.02585 -0.00033 0.00796 -0.00438 0.00358 -0.02227 D40 -3.13757 -0.00022 0.01264 -0.00103 0.01163 -3.12594 D41 2.01679 0.00019 0.00673 0.00224 0.00895 2.02574 D42 -1.09494 0.00030 0.01141 0.00559 0.01700 -1.07794 D43 -2.16770 -0.00029 0.00875 -0.00517 0.00357 -2.16413 D44 1.00376 -0.00019 0.01343 -0.00182 0.01162 1.01538 D45 0.10922 -0.00003 0.00349 -0.00645 -0.00295 0.10627 D46 -3.03926 0.00011 0.00417 -0.00102 0.00315 -3.03611 D47 -1.90730 -0.00065 0.00143 -0.00943 -0.00799 -1.91529 D48 1.22741 -0.00051 0.00211 -0.00400 -0.00189 1.22552 D49 2.25489 0.00039 0.00277 -0.00389 -0.00112 2.25378 D50 -0.89358 0.00053 0.00345 0.00154 0.00498 -0.88860 D51 -3.12579 0.00007 0.00114 0.00271 0.00389 -3.12190 D52 -0.02286 -0.00016 -0.00264 0.00002 -0.00260 -0.02546 D53 -0.01225 -0.00011 -0.00343 -0.00050 -0.00387 -0.01613 D54 3.09068 -0.00034 -0.00721 -0.00319 -0.01037 3.08031 D55 0.07094 -0.00048 -0.00061 -0.01067 -0.01123 0.05970 D56 -3.12263 0.00008 0.00025 -0.00329 -0.00299 -3.12563 D57 -3.04145 -0.00042 0.00400 -0.00753 -0.00351 -3.04497 D58 0.04816 0.00014 0.00486 -0.00015 0.00473 0.05289 D59 3.13626 0.00001 -0.00084 0.00460 0.00377 3.14003 D60 -0.04459 0.00002 -0.00057 0.00218 0.00164 -0.04295 D61 0.03175 0.00021 0.00280 0.00707 0.00989 0.04163 D62 3.13408 0.00022 0.00307 0.00465 0.00776 -3.14134 D63 -3.11344 0.00002 0.00306 -0.00509 -0.00202 -3.11545 D64 0.06792 0.00002 0.00490 -0.00626 -0.00135 0.06657 D65 0.06808 -0.00001 0.00277 -0.00268 0.00009 0.06817 D66 -3.03375 -0.00000 0.00462 -0.00385 0.00076 -3.03299 D67 -0.03221 0.00002 -0.00133 0.00183 0.00049 -0.03172 D68 3.06787 0.00003 -0.00325 0.00307 -0.00018 3.06770 D69 3.06351 0.00034 -0.00167 0.00669 0.00507 3.06858 D70 -0.02550 -0.00010 -0.00249 -0.00051 -0.00301 -0.02851 D71 0.06411 -0.00028 -0.00325 -0.00226 -0.00551 0.05860 D72 -3.14018 0.00017 -0.00130 0.00905 0.00775 -3.13243 D73 -3.07072 -0.00041 -0.00393 -0.00757 -0.01151 -3.08222 D74 0.00818 0.00003 -0.00197 0.00373 0.00176 0.00993 D75 0.02073 -0.00071 -0.00510 -0.02120 -0.02630 -0.00557 D76 -3.13850 -0.00048 -0.00292 -0.01441 -0.01734 3.12734 D77 -3.12730 -0.00004 0.00055 -0.00234 -0.00179 -3.12909 D78 -0.00335 0.00019 0.00274 0.00445 0.00717 0.00382 D79 -3.01754 0.00010 0.00273 0.00035 0.00308 -3.01446 D80 0.12197 0.00009 0.00293 -0.00036 0.00257 0.12454 D81 0.14284 -0.00015 0.00039 -0.00686 -0.00646 0.13638 D82 -3.00083 -0.00016 0.00059 -0.00757 -0.00698 -3.00781 D83 3.13962 0.00003 0.00075 0.00002 0.00077 3.14038 D84 0.00604 0.00003 0.00116 -0.00003 0.00114 0.00718 D85 0.00009 0.00004 0.00055 0.00072 0.00128 0.00137 D86 -3.13349 0.00005 0.00097 0.00068 0.00165 -3.13184 D87 -3.14110 -0.00002 -0.00058 -0.00010 -0.00067 3.14141 D88 0.00373 -0.00002 -0.00086 0.00009 -0.00077 0.00295 D89 -0.00154 -0.00003 -0.00038 -0.00079 -0.00117 -0.00271 D90 -3.13990 -0.00004 -0.00067 -0.00060 -0.00127 -3.14117 D91 0.00087 -0.00002 -0.00028 -0.00018 -0.00047 0.00040 D92 -3.13867 -0.00001 -0.00009 -0.00009 -0.00017 -3.13885 D93 3.13464 -0.00003 -0.00069 -0.00014 -0.00083 3.13381 D94 -0.00490 -0.00002 -0.00049 -0.00004 -0.00053 -0.00544 D95 -0.00041 -0.00001 -0.00017 -0.00030 -0.00047 -0.00088 D96 -3.14143 -0.00001 -0.00014 -0.00012 -0.00026 3.14149 D97 3.13913 -0.00002 -0.00036 -0.00040 -0.00076 3.13838 D98 -0.00189 -0.00002 -0.00034 -0.00021 -0.00055 -0.00244 D99 -0.00102 0.00002 0.00034 0.00024 0.00057 -0.00045 D100 3.14012 0.00001 0.00028 0.00030 0.00057 3.14069 D101 3.14000 0.00002 0.00031 0.00005 0.00036 3.14037 D102 -0.00205 0.00001 0.00025 0.00012 0.00037 -0.00168 D103 0.00200 0.00000 -0.00006 0.00031 0.00026 0.00226 D104 3.14035 0.00001 0.00023 0.00012 0.00035 3.14070 D105 -3.13913 0.00001 0.00000 0.00025 0.00025 -3.13888 D106 -0.00079 0.00001 0.00029 0.00006 0.00035 -0.00044 Item Value Threshold Converged? Maximum Force 0.003862 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.218862 0.001800 NO RMS Displacement 0.036623 0.001200 NO Predicted change in Energy=-1.876843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.093648 5.335370 7.717169 2 9 0 -0.404558 7.466855 1.415714 3 9 0 2.945611 10.167116 4.780703 4 8 0 2.654929 5.911393 5.014908 5 1 0 1.716084 5.717139 4.900129 6 7 0 5.303601 6.062054 1.670222 7 7 0 4.973781 8.122582 2.544752 8 7 0 4.768724 7.163851 3.490110 9 7 0 1.850405 7.723143 8.745275 10 7 0 -0.006120 9.147565 15.994304 11 6 0 5.291784 7.412045 1.478035 12 6 0 4.969190 5.945421 2.944565 13 6 0 4.384911 7.511954 4.845379 14 6 0 2.858472 7.311407 5.110145 15 6 0 1.982840 8.110596 4.081187 16 6 0 1.147301 7.423658 3.190829 17 6 0 0.404856 8.155435 2.279032 18 6 0 0.416161 9.546445 2.243209 19 6 0 1.265339 10.237510 3.102820 20 6 0 2.023911 9.502406 3.972458 21 6 0 2.510522 7.827125 6.458874 22 6 0 2.151537 7.114022 7.581694 23 6 0 1.698292 5.502640 9.344553 24 6 0 1.603890 6.858684 9.732028 25 6 0 1.257527 7.331972 11.084678 26 6 0 1.144427 6.441995 12.163580 27 6 0 0.819044 6.903759 13.430877 28 6 0 0.600232 8.273047 13.637259 29 6 0 0.711347 9.171950 12.565202 30 6 0 1.038448 8.700938 11.303166 31 6 0 0.264529 8.753569 14.941641 32 1 0 5.525488 7.879274 0.533541 33 1 0 4.864140 5.029337 3.502796 34 1 0 1.087720 6.344802 3.157614 35 1 0 -0.270043 10.052107 1.567970 36 1 0 2.539275 8.902063 6.591370 37 1 0 1.534382 4.627375 9.954749 38 1 0 1.316026 5.382058 12.029533 39 1 0 0.736313 6.210928 14.258073 40 1 0 0.541411 10.228818 12.725337 41 1 0 1.123819 9.391800 10.475269 42 1 0 4.664243 8.548378 5.008470 43 1 0 4.931563 6.875416 5.541781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.105815 0.000000 3 F 5.717906 5.462435 0.000000 4 O 2.819407 4.973341 4.272064 0.000000 5 H 2.867755 4.438443 4.618257 0.965577 0.000000 6 N 6.884579 5.883988 5.664516 4.269084 4.839580 7 N 6.543518 5.534549 3.645966 4.045751 4.684714 8 N 5.326106 5.581914 3.742856 2.891676 3.660565 9 N 2.611060 7.672875 4.784382 4.224375 4.339037 10 N 9.351621 14.680560 11.640320 11.751644 11.739443 11 C 7.312144 5.696946 4.899241 4.659874 5.231545 12 C 5.605234 5.790450 5.028815 3.105363 3.802504 13 C 4.270197 5.890980 3.020870 2.362916 3.216674 14 C 3.359502 4.931566 2.875970 1.417935 1.972522 15 C 4.575426 3.635769 2.376032 2.481941 2.543709 16 C 5.073882 2.358213 3.645296 2.808407 2.481417 17 C 6.354379 1.369164 4.093979 4.193277 3.812447 18 C 7.107134 2.383909 3.636238 5.089990 4.838658 19 C 6.783015 3.648481 2.375618 4.929739 4.885411 20 C 5.602849 4.071593 1.394501 3.792131 3.909421 21 C 2.822399 5.836176 2.912236 2.403315 2.740959 22 C 1.784743 6.684117 4.218707 2.878908 3.054782 23 C 1.683052 8.434845 6.643935 4.452871 4.449633 24 C 2.572937 8.576993 6.104224 4.924761 4.966181 25 C 4.003203 9.811706 7.115319 6.388497 6.408323 26 C 4.679338 10.907168 8.463312 7.325754 7.321880 27 C 6.060604 12.090427 9.486690 8.670860 8.659469 28 C 6.775522 12.289252 9.355580 9.173011 9.171436 29 C 6.335103 11.334182 8.159700 8.450780 8.467500 30 C 5.029898 10.068115 6.951939 7.066595 7.096557 31 C 8.198948 13.603456 10.603347 10.598680 10.590509 32 H 8.357840 6.009473 5.470683 5.674091 6.184939 33 H 5.052744 6.169001 5.631214 2.818708 3.512245 34 H 4.777069 2.553451 4.549315 2.468507 1.955802 35 H 8.102302 2.593223 4.547012 6.130445 5.817210 36 H 3.766604 6.124817 2.245881 3.382708 3.698875 37 H 2.412633 9.205284 7.710451 5.225549 5.173953 38 H 4.382164 10.952623 8.837300 7.160854 7.148477 39 H 6.737387 12.953962 10.504901 9.444941 9.422043 40 H 7.171961 11.680363 8.300674 9.086135 9.108732 41 H 5.000231 9.387060 6.028940 6.653802 6.703439 42 H 4.926300 6.306372 2.371895 3.315278 4.088922 43 H 3.893304 6.771145 3.918996 2.527844 3.477445 6 7 8 9 10 6 N 0.000000 7 N 2.262600 0.000000 8 N 2.193636 1.361952 0.000000 9 N 8.046127 6.954245 6.037065 0.000000 10 N 15.585019 14.378472 13.531043 7.617354 0.000000 11 C 1.363654 1.320558 2.093714 8.046903 15.549980 12 C 1.322643 2.213572 1.349955 6.821682 14.328402 13 C 3.609407 2.452044 1.450946 4.655911 12.093589 14 C 4.401432 3.422540 2.509053 3.794720 11.403608 15 C 4.586581 3.362515 3.001141 4.682027 12.122443 16 C 4.630447 3.943077 3.643044 5.606774 12.970397 17 C 5.361958 4.576764 4.636085 6.639939 13.757250 18 C 6.029624 4.784372 5.116279 6.903502 13.763359 19 C 5.982836 4.305450 4.676651 6.204969 12.999806 20 C 5.281352 3.555840 3.638062 5.096632 12.197201 21 C 5.817899 4.634144 3.788531 2.382058 9.949949 22 C 6.781419 5.861147 4.857285 1.347453 8.919797 23 C 8.497444 7.989382 6.816281 2.304975 7.772367 24 C 8.905907 8.038068 7.005058 1.334819 6.859097 25 C 10.325472 9.346975 8.368646 2.444857 5.384943 26 C 11.293964 10.488574 9.427921 3.718138 4.828904 27 C 12.614782 11.715592 10.699835 4.867233 3.505241 28 C 13.046844 11.924524 11.025937 5.079058 2.586137 29 C 12.225417 10.939787 10.141600 4.241265 3.503441 30 C 10.860425 9.619311 8.793261 2.856249 4.826736 31 C 14.448773 13.276222 12.407762 6.478559 1.156107 32 H 2.154893 2.099654 3.134616 8.997955 16.469439 33 H 2.148943 3.240067 2.136683 6.619877 14.025583 34 H 4.479501 4.317126 3.785655 5.805469 13.184558 35 H 6.855399 5.672289 6.117664 7.837989 14.457073 36 H 6.318611 4.786390 4.196384 2.550235 9.744459 37 H 9.214049 8.885606 7.660695 3.338634 7.699446 38 H 11.121082 10.528567 9.381773 4.068488 5.625524 39 H 13.391649 12.602081 11.537653 5.823996 3.491352 40 H 12.737973 11.301613 10.609129 4.881881 3.486408 41 H 10.299837 8.906527 8.187890 2.511020 5.638808 42 H 4.211233 2.519330 2.057486 4.749990 11.952400 43 H 3.973530 3.246443 2.078237 4.524881 11.781282 11 12 13 14 15 11 C 0.000000 12 C 2.098991 0.000000 13 C 3.488755 2.531502 0.000000 14 C 4.373026 3.318250 1.562157 0.000000 15 C 4.267726 3.859815 2.590812 1.569773 0.000000 16 C 4.484477 4.105199 3.636956 2.573806 1.400980 17 C 5.007623 5.114708 4.779230 3.840288 2.395790 18 C 5.377067 5.847165 5.163469 4.379452 2.809681 19 C 5.180293 5.671470 4.494095 3.889666 2.448627 20 C 4.612022 4.731107 3.209083 2.606012 1.396655 21 C 5.719831 4.683612 2.493196 1.485296 2.451978 22 C 6.870562 5.550474 3.554395 2.578231 3.643510 23 C 8.856699 7.201019 5.612292 4.748459 5.880937 24 C 9.057327 7.630789 5.660404 4.810482 5.800249 25 C 10.419656 9.053198 6.981530 6.185345 7.083870 26 C 11.503149 9.993279 8.074751 7.310593 8.295314 27 C 12.772400 11.318342 9.316441 8.576714 9.498820 28 C 13.061344 11.783010 9.602094 8.873335 9.656940 29 C 12.124477 11.004379 8.708979 7.978072 8.644169 30 C 10.783566 9.638973 7.369905 6.602787 7.307349 31 C 14.434046 13.188986 10.975138 10.269698 11.014330 32 H 1.079346 3.140428 4.475242 5.327359 5.018930 33 H 3.155921 1.077899 2.862791 3.437166 4.258002 34 H 4.651252 3.907774 3.883588 2.807537 2.184549 35 H 6.157267 6.797753 6.233970 5.463153 3.893740 36 H 5.995219 5.286341 2.896076 2.196839 2.690178 37 H 9.681278 7.916933 6.523187 5.694509 6.843440 38 H 11.456946 9.808141 8.097319 7.347072 8.430051 39 H 13.620733 12.082351 10.178592 9.455115 10.427443 40 H 12.530047 11.559248 9.178648 8.477690 9.015870 41 H 10.111458 9.131041 6.772312 6.010126 6.577514 42 H 3.761520 3.335878 1.085726 2.191174 2.870789 43 H 4.114823 2.758956 1.090406 2.161968 3.514821 16 17 18 19 20 16 C 0.000000 17 C 1.384953 0.000000 18 C 2.436960 1.391518 0.000000 19 C 2.817701 2.398769 1.391979 0.000000 20 C 2.387588 2.702473 2.361588 1.368239 0.000000 21 C 3.563885 4.691769 5.011411 4.315499 3.037371 22 C 4.514871 5.679231 6.117813 5.531892 4.329809 23 C 6.470102 7.657146 8.271959 7.846379 6.705487 24 C 6.581410 7.659399 8.044698 7.448320 6.351246 25 C 7.895151 8.885074 9.153325 8.494249 7.475413 26 C 9.026291 10.059181 10.420256 9.824353 8.788292 27 C 10.258491 11.229510 11.502609 10.861944 9.882629 28 C 10.495172 11.360516 11.466464 10.736661 9.846144 29 C 9.545965 10.340819 10.333001 9.538291 8.698693 30 C 8.212996 9.062781 9.120577 8.346149 7.439943 31 C 11.858732 12.677505 12.724065 11.973362 11.134593 32 H 5.141720 5.416999 5.639827 5.505573 5.169309 33 H 4.432266 5.581693 6.463384 6.343217 5.319382 34 H 1.081011 2.125229 3.396711 3.897143 3.392769 35 H 3.398717 2.135056 1.087437 2.178885 3.368376 36 H 3.960675 4.869236 4.881530 3.946683 2.735820 37 H 7.329369 8.522891 9.214962 8.859736 7.732617 38 H 9.072998 10.178120 10.673519 10.161899 9.077159 39 H 11.141073 12.140362 12.473376 11.871516 10.875918 40 H 9.957051 10.650956 10.505062 9.649714 8.907209 41 H 7.545674 8.320085 8.263867 7.422146 6.565741 42 H 4.115542 5.074112 5.166140 4.247024 2.992464 43 H 4.488672 5.724950 6.197082 5.540162 4.221172 21 22 23 24 25 21 C 0.000000 22 C 1.377720 0.000000 23 C 3.793427 2.430978 0.000000 24 C 3.531770 2.233618 1.413472 0.000000 25 C 4.818012 3.621830 2.562960 1.474324 0.000000 26 C 6.027310 4.739152 3.022592 2.509418 1.403168 27 C 7.233432 6.002723 4.408430 3.781468 2.424930 28 C 7.441590 6.357653 5.225726 4.273006 2.798809 29 C 6.506368 5.580731 4.981012 3.764932 2.424002 30 C 5.137871 4.196024 3.807975 2.486383 1.403496 31 C 8.823839 7.772884 6.629601 5.703030 4.228847 32 H 6.648481 7.851472 9.895946 10.051502 11.394802 33 H 4.701651 5.323677 6.661286 7.264920 8.706016 34 H 3.888440 4.614747 6.273775 6.614637 7.990099 35 H 6.050044 7.117673 9.222106 8.964453 10.015005 36 H 1.083454 2.080426 4.454587 3.861875 4.929288 37 H 4.838635 3.492232 1.079488 2.243473 2.944186 38 H 6.199792 4.845725 2.714735 2.746237 2.167565 39 H 8.160111 6.884219 5.056654 4.653747 3.405707 40 H 6.993861 6.225072 5.924934 4.631044 3.405335 41 H 4.527978 3.823252 4.090734 2.683199 2.152243 42 H 2.694882 3.872021 6.072479 5.876463 7.071468 43 H 2.758305 3.456403 5.176835 5.350874 6.665635 26 27 28 29 30 26 C 0.000000 27 C 1.387495 0.000000 28 C 2.412599 1.401935 0.000000 29 C 2.793119 2.430161 1.403453 0.000000 30 C 2.419581 2.793770 2.413113 1.386212 0.000000 31 C 3.719573 2.451875 1.430039 2.454008 3.720245 32 H 12.510686 13.763848 14.004307 13.023357 11.695874 33 H 9.531056 10.883154 11.463416 10.795097 9.431984 34 H 9.006668 10.291965 10.666711 9.830418 8.479612 35 H 11.282755 12.321800 12.230706 11.075960 9.915232 36 H 6.248764 7.330162 7.334855 6.253065 4.949136 37 H 2.885106 4.216289 5.265400 5.305187 4.319501 38 H 1.082073 2.127517 3.384518 3.875031 3.408757 39 H 2.146358 1.082179 2.157837 3.410878 3.875940 40 H 3.875465 3.410408 2.158727 1.082355 2.145702 41 H 3.398848 3.875417 3.394692 2.141561 1.081661 42 H 8.247517 9.403577 9.541907 8.550931 7.265869 43 H 7.640580 8.896710 9.287118 8.509567 7.189049 31 32 33 34 35 31 C 0.000000 32 H 15.363444 0.000000 33 H 12.879188 4.168452 0.000000 34 H 12.055832 5.379047 4.013844 0.000000 35 H 13.447194 6.275304 7.438521 4.256125 0.000000 36 H 8.655839 6.830875 5.471954 4.520760 5.869362 37 H 6.595990 10.736058 7.271627 7.024963 10.149962 38 H 4.577456 12.494538 9.242227 8.926923 11.565867 39 H 2.674858 14.631553 11.580634 11.106826 13.296846 40 H 2.676757 13.379136 11.435727 10.340472 11.188231 41 H 4.592842 10.977267 9.035290 7.926763 9.039847 42 H 10.865886 4.605913 3.832839 4.590526 6.200437 43 H 10.661427 5.142270 2.751365 4.554221 7.275936 36 37 38 39 40 36 H 0.000000 37 H 5.531282 0.000000 38 H 6.592450 2.218547 0.000000 39 H 8.322933 4.654369 2.447342 0.000000 40 H 6.586144 6.327583 4.957344 4.304730 0.000000 41 H 4.162695 4.810327 4.304732 4.957591 2.470345 42 H 2.673229 7.045280 8.398301 10.317337 8.909077 43 H 3.306354 6.005732 7.575827 9.696154 9.062131 41 42 43 41 H 0.000000 42 H 6.567485 0.000000 43 H 6.720893 1.776143 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): 0.3073812 0.0579374 0.0547754 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 2788.2724977936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.54D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= -0.013248 0.000868 0.002976 Rot= 1.000000 0.000074 0.000126 0.000536 Ang= 0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 3359 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1314 956. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02299 SCF Done: E(RB3LYP) = -1755.12950965 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001216902 -0.000760576 -0.000381324 2 9 0.000490714 0.000360959 0.000411829 3 9 -0.000032562 0.000013833 0.000453944 4 8 -0.000103780 -0.000477479 0.000133882 5 1 0.000001224 0.000062609 -0.000332052 6 7 0.000003563 0.000604929 0.000773590 7 7 0.000530409 -0.000649866 -0.000241475 8 7 -0.000354910 -0.000217778 0.001154081 9 7 0.000357577 0.000079421 0.000242500 10 7 0.000016331 -0.000253065 -0.000097847 11 6 -0.000232520 0.000459836 -0.001151506 12 6 0.000088896 -0.000419289 -0.000203263 13 6 -0.000056135 0.000070422 -0.000703627 14 6 0.000653376 0.000951389 -0.000480460 15 6 -0.000230985 -0.000739443 0.000005042 16 6 -0.000017662 0.000092313 0.000389391 17 6 -0.000402667 -0.000581275 -0.000116756 18 6 0.000129234 0.001027971 0.000020066 19 6 -0.000017351 -0.001657683 0.000105445 20 6 -0.000137540 0.000922344 -0.000552225 21 6 -0.000579783 0.000204403 0.000590667 22 6 -0.000948617 0.000577192 0.000137670 23 6 -0.001089624 0.000310795 0.000277424 24 6 0.000635848 -0.000143540 -0.000550936 25 6 0.000157353 -0.000278887 -0.000025704 26 6 -0.000116908 0.000191607 0.000164611 27 6 0.000097810 -0.000128216 -0.000407528 28 6 -0.000068118 -0.000005982 0.000258827 29 6 0.000051401 -0.000182975 -0.000215802 30 6 -0.000138376 0.000362582 0.000302048 31 6 0.000020835 0.000432336 -0.000043207 32 1 0.000056944 0.000063454 -0.000079823 33 1 -0.000030438 -0.000088833 0.000118628 34 1 0.000057819 -0.000153962 -0.000115384 35 1 0.000071391 0.000093393 0.000064444 36 1 0.000065555 0.000040156 -0.000014678 37 1 -0.000031526 0.000042945 0.000034942 38 1 0.000028517 -0.000115926 -0.000011774 39 1 0.000002076 -0.000058314 0.000027522 40 1 -0.000003553 0.000073895 0.000010298 41 1 0.000030216 -0.000034736 0.000001267 42 1 -0.000004525 -0.000030883 0.000035195 43 1 -0.000166407 -0.000060076 0.000012058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657683 RMS 0.000414635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939929 RMS 0.000240854 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= -1.45D-04 DEPred=-1.88D-04 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 7.1352D-01 4.0392D-01 Trust test= 7.74D-01 RLast= 1.35D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00733 0.01001 0.01054 0.01088 Eigenvalues --- 0.01328 0.01388 0.01510 0.01610 0.01641 Eigenvalues --- 0.01691 0.01752 0.01761 0.01774 0.01972 Eigenvalues --- 0.02050 0.02055 0.02115 0.02118 0.02122 Eigenvalues --- 0.02122 0.02156 0.02157 0.02158 0.02188 Eigenvalues --- 0.02192 0.02195 0.02214 0.02264 0.02280 Eigenvalues --- 0.02302 0.02380 0.02443 0.02479 0.02491 Eigenvalues --- 0.02743 0.03307 0.04791 0.05440 0.06757 Eigenvalues --- 0.06919 0.07536 0.09458 0.12031 0.12857 Eigenvalues --- 0.15961 0.15994 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16040 Eigenvalues --- 0.16183 0.17216 0.19906 0.21955 0.22005 Eigenvalues --- 0.22093 0.22953 0.23444 0.23526 0.23693 Eigenvalues --- 0.23749 0.23920 0.24642 0.24899 0.24980 Eigenvalues --- 0.24987 0.24993 0.24999 0.25000 0.25079 Eigenvalues --- 0.25392 0.26492 0.26971 0.27992 0.31924 Eigenvalues --- 0.33614 0.34595 0.34847 0.35090 0.35168 Eigenvalues --- 0.35250 0.35496 0.35535 0.35550 0.35693 Eigenvalues --- 0.35719 0.36007 0.36031 0.36122 0.36369 Eigenvalues --- 0.38658 0.40949 0.41028 0.41435 0.42175 Eigenvalues --- 0.42205 0.43278 0.44048 0.45124 0.45239 Eigenvalues --- 0.45381 0.46030 0.46423 0.46652 0.47607 Eigenvalues --- 0.48003 0.48662 0.49845 0.50635 0.52193 Eigenvalues --- 0.52758 0.53437 0.54123 0.54254 0.54897 Eigenvalues --- 0.59043 0.62479 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.03500673D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63893 0.36107 Iteration 1 RMS(Cart)= 0.01478511 RMS(Int)= 0.00007004 Iteration 2 RMS(Cart)= 0.00013766 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37268 0.00053 -0.00052 0.00237 0.00185 3.37452 R2 3.18051 0.00039 -0.00057 0.00193 0.00137 3.18187 R3 2.58735 -0.00073 0.00027 -0.00149 -0.00122 2.58612 R4 2.63523 0.00025 -0.00115 0.00205 0.00090 2.63612 R5 1.82468 0.00003 -0.00004 0.00014 0.00010 1.82477 R6 2.67951 0.00044 0.00004 0.00074 0.00078 2.68028 R7 2.57693 -0.00002 0.00022 -0.00039 -0.00017 2.57676 R8 2.49943 0.00007 0.00008 -0.00004 0.00004 2.49947 R9 2.57372 0.00052 -0.00027 0.00122 0.00095 2.57466 R10 2.49549 -0.00005 -0.00003 -0.00001 -0.00004 2.49545 R11 2.55104 0.00009 -0.00021 0.00046 0.00025 2.55130 R12 2.74189 -0.00027 0.00032 -0.00106 -0.00074 2.74115 R13 2.54632 -0.00030 -0.00040 0.00021 -0.00019 2.54612 R14 2.52244 -0.00043 0.00051 -0.00130 -0.00079 2.52165 R15 2.18472 -0.00018 0.00014 -0.00033 -0.00019 2.18454 R16 2.03967 0.00011 -0.00026 0.00065 0.00039 2.04006 R17 2.03693 0.00014 -0.00017 0.00055 0.00038 2.03731 R18 2.95205 -0.00014 0.00027 -0.00089 -0.00062 2.95143 R19 2.05172 -0.00003 -0.00020 0.00038 0.00018 2.05190 R20 2.06057 -0.00004 -0.00027 0.00039 0.00012 2.06069 R21 2.96644 -0.00071 0.00247 -0.00572 -0.00325 2.96319 R22 2.80680 0.00047 -0.00034 0.00153 0.00118 2.80799 R23 2.64747 -0.00025 -0.00052 0.00046 -0.00006 2.64741 R24 2.63929 0.00000 0.00140 -0.00221 -0.00080 2.63849 R25 2.61718 0.00007 -0.00028 0.00065 0.00037 2.61755 R26 2.04281 0.00015 -0.00015 0.00056 0.00041 2.04323 R27 2.62959 0.00038 0.00065 -0.00040 0.00025 2.62984 R28 2.63046 -0.00078 -0.00008 -0.00112 -0.00120 2.62926 R29 2.05496 -0.00004 -0.00020 0.00024 0.00004 2.05500 R30 2.58560 -0.00094 0.00004 -0.00139 -0.00135 2.58425 R31 2.60351 -0.00035 0.00021 -0.00079 -0.00058 2.60293 R32 2.04743 0.00004 -0.00025 0.00035 0.00010 2.04753 R33 2.67107 -0.00021 -0.00032 0.00005 -0.00027 2.67080 R34 2.03994 -0.00001 -0.00016 0.00025 0.00009 2.04002 R35 2.78607 -0.00005 0.00014 -0.00031 -0.00017 2.78590 R36 2.65160 -0.00011 0.00018 -0.00046 -0.00028 2.65132 R37 2.65222 0.00026 0.00017 0.00012 0.00029 2.65251 R38 2.62199 -0.00025 -0.00013 -0.00017 -0.00030 2.62169 R39 2.04482 0.00012 -0.00035 0.00081 0.00046 2.04528 R40 2.64927 0.00018 0.00017 0.00000 0.00017 2.64944 R41 2.04502 0.00006 -0.00027 0.00056 0.00029 2.04531 R42 2.65214 -0.00002 0.00013 -0.00024 -0.00011 2.65203 R43 2.70238 -0.00008 -0.00028 0.00032 0.00004 2.70243 R44 2.61956 -0.00024 -0.00020 -0.00001 -0.00021 2.61935 R45 2.04535 0.00008 -0.00024 0.00055 0.00031 2.04566 R46 2.04404 -0.00002 -0.00023 0.00034 0.00011 2.04415 A1 1.55277 -0.00048 -0.00010 -0.00093 -0.00102 1.55175 A2 1.92431 -0.00009 -0.00002 -0.00047 -0.00048 1.92382 A3 1.79353 0.00076 -0.00087 0.00371 0.00284 1.79637 A4 1.79076 0.00068 -0.00096 0.00378 0.00283 1.79358 A5 1.90974 -0.00039 0.00064 -0.00209 -0.00145 1.90829 A6 2.11682 0.00027 0.00011 0.00043 0.00055 2.11736 A7 2.25660 0.00012 -0.00074 0.00165 0.00091 2.25751 A8 1.96804 -0.00029 -0.00039 -0.00024 -0.00063 1.96741 A9 2.00524 -0.00083 0.00104 -0.00445 -0.00340 2.00184 A10 2.15315 0.00043 -0.00052 0.00227 0.00175 2.15490 A11 2.12478 0.00040 -0.00053 0.00217 0.00163 2.12642 A12 1.92551 -0.00023 0.00014 -0.00095 -0.00081 1.92469 A13 2.21250 0.00017 0.00019 0.00033 0.00052 2.21302 A14 2.14518 0.00005 -0.00034 0.00063 0.00030 2.14547 A15 1.96708 0.00013 -0.00026 0.00086 0.00061 1.96769 A16 1.87682 0.00011 0.00128 -0.00039 0.00089 1.87771 A17 1.90063 -0.00010 -0.00156 0.00137 -0.00019 1.90044 A18 1.92675 0.00002 0.00145 -0.00162 -0.00016 1.92658 A19 1.88250 -0.00020 -0.00063 -0.00084 -0.00146 1.88104 A20 1.90958 0.00005 -0.00035 0.00068 0.00032 1.90990 A21 1.82930 -0.00034 -0.00162 0.00176 0.00013 1.82944 A22 1.95906 -0.00004 -0.00113 0.00019 -0.00094 1.95811 A23 1.95001 0.00021 -0.00008 0.00004 -0.00005 1.94996 A24 1.94830 0.00039 0.00129 -0.00095 0.00035 1.94865 A25 1.91584 0.00027 0.00036 0.00138 0.00174 1.91758 A26 1.86269 -0.00045 0.00119 -0.00231 -0.00112 1.86157 A27 2.09396 0.00040 -0.00278 0.00493 0.00215 2.09611 A28 2.14358 -0.00057 0.00303 -0.00585 -0.00282 2.14076 A29 2.04506 0.00017 -0.00017 0.00082 0.00065 2.04572 A30 2.07036 -0.00023 0.00048 -0.00109 -0.00061 2.06975 A31 2.14331 0.00015 -0.00097 0.00162 0.00065 2.14396 A32 2.06866 0.00008 0.00057 -0.00077 -0.00019 2.06846 A33 2.05591 -0.00001 -0.00025 0.00030 0.00005 2.05596 A34 2.08439 0.00000 0.00062 -0.00108 -0.00046 2.08393 A35 2.14216 0.00002 -0.00035 0.00083 0.00048 2.14264 A36 2.07755 -0.00037 0.00035 -0.00186 -0.00151 2.07604 A37 2.06655 0.00031 -0.00041 0.00187 0.00146 2.06800 A38 2.13834 0.00006 0.00008 -0.00004 0.00003 2.13838 A39 2.05330 0.00067 -0.00016 0.00237 0.00221 2.05551 A40 2.03681 -0.00007 0.00198 -0.00285 -0.00087 2.03594 A41 2.07001 0.00034 -0.00200 0.00424 0.00224 2.07225 A42 2.17557 -0.00026 -0.00010 -0.00108 -0.00118 2.17439 A43 2.24129 -0.00023 0.00048 -0.00177 -0.00129 2.24000 A44 2.03680 0.00008 0.00033 -0.00001 0.00033 2.03712 A45 2.00510 0.00015 -0.00082 0.00178 0.00097 2.00607 A46 1.95812 0.00037 0.00043 0.00036 0.00079 1.95892 A47 2.19709 -0.00032 0.00011 -0.00126 -0.00115 2.19594 A48 2.12707 -0.00007 -0.00074 0.00085 0.00011 2.12718 A49 1.95638 0.00005 0.00021 -0.00015 0.00008 1.95646 A50 2.09631 0.00004 -0.00053 0.00106 0.00053 2.09684 A51 2.23036 -0.00008 0.00036 -0.00086 -0.00049 2.22987 A52 1.98923 0.00035 -0.00013 0.00109 0.00097 1.99020 A53 2.11031 -0.00018 0.00012 -0.00075 -0.00062 2.10969 A54 2.18361 -0.00018 -0.00003 -0.00035 -0.00038 2.18323 A55 2.11855 -0.00003 -0.00065 0.00099 0.00034 2.11889 A56 2.08589 0.00005 0.00030 -0.00033 -0.00003 2.08586 A57 2.07874 -0.00002 0.00035 -0.00066 -0.00030 2.07843 A58 2.10611 -0.00002 -0.00019 0.00026 0.00007 2.10618 A59 2.10977 0.00001 0.00018 -0.00027 -0.00009 2.10967 A60 2.06728 0.00001 0.00001 0.00001 0.00002 2.06730 A61 2.08992 0.00008 -0.00033 0.00078 0.00044 2.09036 A62 2.09789 -0.00007 -0.00015 0.00003 -0.00012 2.09776 A63 2.09538 -0.00001 0.00049 -0.00081 -0.00032 2.09506 A64 2.09528 -0.00006 0.00064 -0.00126 -0.00062 2.09466 A65 2.09337 0.00011 -0.00025 0.00070 0.00045 2.09382 A66 2.09453 -0.00005 -0.00039 0.00057 0.00017 2.09470 A67 2.09036 0.00000 -0.00044 0.00076 0.00032 2.09067 A68 2.09436 0.00000 0.00052 -0.00087 -0.00034 2.09401 A69 2.09847 -0.00000 -0.00008 0.00011 0.00002 2.09850 A70 2.10597 0.00002 -0.00004 0.00013 0.00009 2.10606 A71 2.08463 -0.00004 0.00048 -0.00097 -0.00050 2.08413 A72 2.09259 0.00002 -0.00044 0.00084 0.00040 2.09299 A73 3.14659 -0.00043 -0.00234 -0.01141 -0.01375 3.13284 A74 3.14272 -0.00007 -0.00068 -0.00134 -0.00202 3.14069 D1 -0.01968 0.00057 0.01038 0.00518 0.01556 -0.00412 D2 3.07658 0.00026 0.00595 0.00384 0.00979 3.08637 D3 0.01380 -0.00057 -0.01080 -0.00452 -0.01532 -0.00152 D4 3.13889 -0.00015 -0.00272 -0.00188 -0.00458 3.13431 D5 -2.84452 0.00019 -0.00193 0.01332 0.01140 -2.83313 D6 -0.72678 0.00042 -0.00202 0.01340 0.01138 -0.71540 D7 1.36494 -0.00004 -0.00134 0.01060 0.00926 1.37420 D8 -0.00026 0.00018 0.00226 0.00099 0.00325 0.00299 D9 3.13769 -0.00005 -0.00031 -0.00102 -0.00133 3.13637 D10 -0.00149 -0.00007 -0.00081 -0.00025 -0.00106 -0.00254 D11 -3.14044 -0.00007 0.00037 -0.00239 -0.00202 3.14072 D12 -0.00265 0.00015 0.00200 0.00105 0.00306 0.00041 D13 -3.13646 0.00012 0.00105 0.00175 0.00281 -3.13365 D14 0.00181 -0.00021 -0.00267 -0.00128 -0.00395 -0.00214 D15 -3.13620 0.00002 -0.00015 0.00070 0.00054 -3.13566 D16 0.00272 -0.00005 -0.00076 -0.00052 -0.00128 0.00144 D17 -3.14139 -0.00005 -0.00188 0.00152 -0.00036 3.14143 D18 3.13572 -0.00002 0.00030 -0.00131 -0.00101 3.13471 D19 -0.00839 -0.00002 -0.00082 0.00073 -0.00008 -0.00848 D20 1.76830 0.00016 0.00430 -0.00473 -0.00043 1.76787 D21 -0.35917 -0.00001 0.00176 -0.00298 -0.00122 -0.36040 D22 -2.42669 -0.00008 0.00231 -0.00432 -0.00201 -2.42870 D23 -1.36381 0.00013 0.00314 -0.00386 -0.00072 -1.36454 D24 2.79190 -0.00005 0.00059 -0.00211 -0.00152 2.79038 D25 0.72438 -0.00011 0.00114 -0.00344 -0.00230 0.72208 D26 0.02034 -0.00041 -0.00698 -0.00440 -0.01139 0.00895 D27 -3.07800 -0.00011 -0.00279 -0.00307 -0.00585 -3.08385 D28 -0.00995 -0.00002 -0.00130 0.00097 -0.00034 -0.01029 D29 3.13991 0.00010 0.00178 0.00151 0.00330 -3.13997 D30 1.15490 -0.00031 -0.01494 -0.00209 -0.01703 1.13786 D31 -0.96991 -0.00027 -0.01326 -0.00290 -0.01617 -0.98608 D32 -3.03166 -0.00013 -0.01578 -0.00034 -0.01612 -3.04778 D33 -3.02929 -0.00008 -0.01246 -0.00314 -0.01560 -3.04489 D34 1.12909 -0.00003 -0.01078 -0.00395 -0.01474 1.11436 D35 -0.93266 0.00011 -0.01329 -0.00139 -0.01468 -0.94734 D36 -0.94375 -0.00013 -0.01243 -0.00377 -0.01619 -0.95995 D37 -3.06856 -0.00008 -0.01075 -0.00458 -0.01533 -3.08389 D38 1.15288 0.00006 -0.01326 -0.00201 -0.01527 1.13760 D39 -0.02227 -0.00004 -0.00129 0.00395 0.00266 -0.01961 D40 -3.12594 -0.00013 -0.00420 0.00723 0.00304 -3.12291 D41 2.02574 -0.00024 -0.00323 0.00566 0.00244 2.02817 D42 -1.07794 -0.00033 -0.00614 0.00895 0.00281 -1.07512 D43 -2.16413 0.00003 -0.00129 0.00535 0.00406 -2.16007 D44 1.01538 -0.00006 -0.00420 0.00864 0.00444 1.01982 D45 0.10627 0.00010 0.00107 0.00339 0.00445 0.11072 D46 -3.03611 0.00005 -0.00114 0.00479 0.00365 -3.03246 D47 -1.91529 0.00023 0.00289 0.00036 0.00324 -1.91205 D48 1.22552 0.00019 0.00068 0.00176 0.00244 1.22796 D49 2.25378 -0.00012 0.00040 0.00210 0.00250 2.25628 D50 -0.88860 -0.00017 -0.00180 0.00350 0.00170 -0.88690 D51 -3.12190 -0.00001 -0.00141 0.00168 0.00026 -3.12164 D52 -0.02546 -0.00011 0.00094 -0.00453 -0.00360 -0.02906 D53 -0.01613 0.00006 0.00140 -0.00157 -0.00017 -0.01630 D54 3.08031 -0.00004 0.00374 -0.00778 -0.00403 3.07628 D55 0.05970 -0.00023 0.00406 -0.00984 -0.00579 0.05391 D56 -3.12563 0.00005 0.00108 -0.00111 -0.00004 -3.12567 D57 -3.04497 -0.00032 0.00127 -0.00673 -0.00546 -3.05042 D58 0.05289 -0.00005 -0.00171 0.00200 0.00029 0.05318 D59 3.14003 -0.00009 -0.00136 -0.00011 -0.00147 3.13856 D60 -0.04295 -0.00001 -0.00059 0.00126 0.00066 -0.04229 D61 0.04163 -0.00000 -0.00357 0.00577 0.00220 0.04383 D62 -3.14134 0.00008 -0.00280 0.00713 0.00433 -3.13702 D63 -3.11545 0.00002 0.00073 0.00010 0.00083 -3.11462 D64 0.06657 0.00006 0.00049 0.00089 0.00138 0.06795 D65 0.06817 -0.00006 -0.00003 -0.00131 -0.00134 0.06683 D66 -3.03299 -0.00002 -0.00027 -0.00052 -0.00079 -3.03379 D67 -0.03172 0.00007 -0.00018 0.00158 0.00141 -0.03032 D68 3.06770 0.00004 0.00006 0.00080 0.00087 3.06856 D69 3.06858 0.00026 -0.00183 0.00671 0.00487 3.07345 D70 -0.02851 -0.00001 0.00109 -0.00200 -0.00091 -0.02942 D71 0.05860 0.00021 0.00199 0.00193 0.00392 0.06252 D72 -3.13243 -0.00012 -0.00280 0.00045 -0.00235 -3.13478 D73 -3.08222 0.00025 0.00415 0.00055 0.00471 -3.07751 D74 0.00993 -0.00007 -0.00063 -0.00092 -0.00156 0.00837 D75 -0.00557 0.00047 0.00949 0.00311 0.01261 0.00704 D76 3.12734 0.00034 0.00626 0.00254 0.00880 3.13614 D77 -3.12909 0.00001 0.00065 0.00020 0.00086 -3.12824 D78 0.00382 -0.00011 -0.00259 -0.00038 -0.00296 0.00086 D79 -3.01446 -0.00011 -0.00111 -0.00355 -0.00467 -3.01912 D80 0.12454 -0.00008 -0.00093 -0.00285 -0.00378 0.12076 D81 0.13638 0.00002 0.00233 -0.00295 -0.00061 0.13576 D82 -3.00781 0.00005 0.00252 -0.00225 0.00027 -3.00753 D83 3.14038 0.00002 -0.00028 0.00124 0.00096 3.14135 D84 0.00718 0.00002 -0.00041 0.00150 0.00109 0.00826 D85 0.00137 -0.00001 -0.00046 0.00054 0.00008 0.00145 D86 -3.13184 -0.00001 -0.00059 0.00080 0.00021 -3.13163 D87 3.14141 -0.00002 0.00024 -0.00114 -0.00090 3.14051 D88 0.00295 -0.00003 0.00028 -0.00150 -0.00122 0.00174 D89 -0.00271 0.00001 0.00042 -0.00046 -0.00004 -0.00275 D90 -3.14117 -0.00000 0.00046 -0.00081 -0.00035 -3.14152 D91 0.00040 0.00000 0.00017 -0.00022 -0.00005 0.00035 D92 -3.13885 0.00000 0.00006 -0.00008 -0.00002 -3.13887 D93 3.13381 0.00000 0.00030 -0.00048 -0.00018 3.13364 D94 -0.00544 -0.00000 0.00019 -0.00034 -0.00015 -0.00559 D95 -0.00088 0.00000 0.00017 -0.00019 -0.00003 -0.00091 D96 3.14149 -0.00000 0.00009 -0.00025 -0.00016 3.14134 D97 3.13838 0.00000 0.00027 -0.00033 -0.00006 3.13832 D98 -0.00244 -0.00000 0.00020 -0.00039 -0.00019 -0.00262 D99 -0.00045 -0.00000 -0.00021 0.00028 0.00007 -0.00038 D100 3.14069 0.00000 -0.00021 0.00037 0.00017 3.14086 D101 3.14037 0.00000 -0.00013 0.00033 0.00020 3.14057 D102 -0.00168 0.00001 -0.00013 0.00043 0.00030 -0.00139 D103 0.00226 -0.00000 -0.00009 0.00005 -0.00004 0.00222 D104 3.14070 0.00001 -0.00013 0.00040 0.00028 3.14098 D105 -3.13888 -0.00001 -0.00009 -0.00004 -0.00013 -3.13901 D106 -0.00044 0.00000 -0.00013 0.00031 0.00018 -0.00025 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.086909 0.001800 NO RMS Displacement 0.014800 0.001200 NO Predicted change in Energy=-5.197438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.119030 5.341725 7.715806 2 9 0 -0.415564 7.474021 1.424554 3 9 0 2.942240 10.172424 4.783560 4 8 0 2.659305 5.921274 5.013130 5 1 0 1.721720 5.725576 4.890339 6 7 0 5.312156 6.033436 1.688228 7 7 0 4.970391 8.103193 2.529125 8 7 0 4.770740 7.159067 3.490918 9 7 0 1.857808 7.728505 8.745506 10 7 0 -0.020410 9.122880 15.996549 11 6 0 5.289949 7.379525 1.471766 12 6 0 4.979535 5.933504 2.964478 13 6 0 4.384426 7.526916 4.839827 14 6 0 2.859498 7.322201 5.108151 15 6 0 1.979739 8.117144 4.082051 16 6 0 1.140962 7.429817 3.195094 17 6 0 0.395566 8.161986 2.285725 18 6 0 0.407625 9.553092 2.248702 19 6 0 1.259727 10.242220 3.105947 20 6 0 2.021327 9.508484 3.972968 21 6 0 2.510515 7.837393 6.457503 22 6 0 2.158482 7.121885 7.580619 23 6 0 1.705383 5.506379 9.339653 24 6 0 1.611763 6.861601 9.729660 25 6 0 1.261862 7.331977 11.082316 26 6 0 1.143390 6.439849 12.158671 27 6 0 0.813614 6.899073 13.425584 28 6 0 0.595617 8.268144 13.634861 29 6 0 0.712222 9.169138 12.565223 30 6 0 1.043633 8.700815 11.303432 31 6 0 0.255165 8.746096 14.938982 32 1 0 5.520518 7.833283 0.519728 33 1 0 4.880659 5.025247 3.536831 34 1 0 1.083222 6.350707 3.159796 35 1 0 -0.279816 10.060032 1.575647 36 1 0 2.533161 8.912616 6.589290 37 1 0 1.540629 4.630325 9.948568 38 1 0 1.314362 5.379786 12.022847 39 1 0 0.726757 6.204256 14.250891 40 1 0 0.543102 10.226001 12.727344 41 1 0 1.133521 9.393321 10.477314 42 1 0 4.658076 8.567293 4.987254 43 1 0 4.933395 6.903792 5.546561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.109901 0.000000 3 F 5.710639 5.462522 0.000000 4 O 2.816421 4.974306 4.266736 0.000000 5 H 2.878968 4.431333 4.612540 0.965629 0.000000 6 N 6.856107 5.911986 5.685843 4.255018 4.820738 7 N 6.531280 5.533936 3.671185 4.033878 4.667146 8 N 5.308858 5.591673 3.754286 2.882260 3.648259 9 N 2.612516 7.670027 4.779722 4.223637 4.346557 10 N 9.351206 14.670307 11.645168 11.750176 11.744130 11 C 7.293517 5.706491 4.927475 4.646294 5.210993 12 C 5.577438 5.818217 5.042626 3.095254 3.790189 13 C 4.263605 5.891247 3.013600 2.363083 3.215179 14 C 3.357148 4.931325 2.869840 1.418345 1.972610 15 C 4.574552 3.635020 2.375437 2.480033 2.537617 16 C 5.074798 2.357868 3.645507 2.808259 2.472968 17 C 6.356884 1.368518 4.094703 4.193334 3.805101 18 C 7.110116 2.383148 3.637767 5.089423 4.832698 19 C 6.782628 3.646450 2.376996 4.926128 4.878274 20 C 5.601809 4.070858 1.394976 3.789067 3.904065 21 C 2.822223 5.833057 2.905313 2.404135 2.745537 22 C 1.785721 6.681829 4.212316 2.878244 3.062359 23 C 1.683775 8.427267 6.637754 4.449821 4.454740 24 C 2.573510 8.570875 6.098822 4.922115 4.972089 25 C 4.003652 9.803382 7.110987 6.385761 6.413468 26 C 4.679402 10.895921 8.459328 7.322955 7.326206 27 C 6.060612 12.077507 9.483167 8.667875 8.663265 28 C 6.776425 12.277813 9.352991 9.170651 9.176024 29 C 6.336012 11.325185 8.156828 8.448305 8.472370 30 C 5.031007 10.061139 6.948314 7.064286 7.102085 31 C 8.199879 13.590725 10.601291 10.596322 10.594789 32 H 8.340355 6.015385 5.504486 5.659769 6.162429 33 H 5.019022 6.205496 5.639614 2.813670 3.507326 34 H 4.779976 2.553283 4.549515 2.470486 1.947627 35 H 8.106691 2.593975 4.548075 6.130583 5.812129 36 H 3.767201 6.118744 2.239447 3.383537 3.701634 37 H 2.413683 9.196310 7.704329 5.222694 5.178615 38 H 4.381728 10.940853 8.833268 7.158087 7.152494 39 H 6.737190 12.939556 10.501670 9.441983 9.425445 40 H 7.173229 11.672424 8.298339 9.083946 9.113814 41 H 5.001259 9.382741 6.024724 6.651348 6.709144 42 H 4.929101 6.295228 2.358396 3.316199 4.087412 43 H 3.881536 6.776980 3.902669 2.534043 3.483342 6 7 8 9 10 6 N 0.000000 7 N 2.260045 0.000000 8 N 2.193141 1.362454 0.000000 9 N 8.038093 6.962180 6.034909 0.000000 10 N 15.579120 14.398589 13.535231 7.619030 0.000000 11 C 1.363563 1.320538 2.096463 8.050383 15.563050 12 C 1.322662 2.212954 1.350088 6.810837 14.318046 13 C 3.608842 2.452508 1.450555 4.656045 12.100500 14 C 4.401400 3.423039 2.508964 3.794577 11.405855 15 C 4.601872 3.369834 3.009492 4.681209 12.123009 16 C 4.649665 3.944804 3.651863 5.604476 12.965048 17 C 5.390787 4.581673 4.647633 6.637381 13.750747 18 C 6.062716 4.795798 5.129447 6.902218 13.761235 19 C 6.012151 4.321712 4.688417 6.203313 13.002280 20 C 5.303353 3.571626 3.648480 5.096291 12.201798 21 C 5.818027 4.642607 3.790696 2.381772 9.952459 22 C 6.771311 5.864077 4.852930 1.347351 8.920730 23 C 8.475312 7.986678 6.807018 2.305231 7.769923 24 C 8.890635 8.041744 6.999252 1.334399 6.859393 25 C 10.312128 9.354413 8.364894 2.443986 5.385280 26 C 11.277143 10.494799 9.423634 3.717624 4.825184 27 C 12.599672 11.724399 10.696917 4.866358 3.500111 28 C 13.036936 11.937472 11.025483 5.078399 2.586046 29 C 12.218881 10.954064 10.141744 4.240051 3.508972 30 C 10.852988 9.631462 8.792252 2.855040 4.830701 31 C 14.440019 13.291021 12.408354 6.477894 1.156008 32 H 2.155981 2.100754 3.137627 9.004990 16.489297 33 H 2.149411 3.239950 2.137143 6.601176 14.001987 34 H 4.488881 4.310341 3.789575 5.805038 13.178967 35 H 6.891756 5.683575 6.131230 7.836602 14.453649 36 H 6.327156 4.804186 4.204950 2.550977 9.749946 37 H 9.188382 8.881003 7.650451 3.338665 7.694021 38 H 11.100178 10.531583 9.375830 4.068511 5.619847 39 H 13.374437 12.610083 11.534404 5.823391 3.481946 40 H 12.735131 11.318608 10.610870 4.880673 3.496015 41 H 10.295526 8.919625 8.187245 2.509056 5.645055 42 H 4.210917 2.520978 2.057867 4.761252 11.975036 43 H 3.973376 3.247284 2.077809 4.513605 11.775686 11 12 13 14 15 11 C 0.000000 12 C 2.101314 0.000000 13 C 3.490779 2.531808 0.000000 14 C 4.374206 3.319394 1.561829 0.000000 15 C 4.279622 3.875053 2.589423 1.568053 0.000000 16 C 4.492937 4.126352 3.637943 2.573855 1.400948 17 C 5.022924 5.141947 4.778887 3.839569 2.395496 18 C 5.400473 5.875042 5.160839 4.377785 2.809743 19 C 5.206560 5.694034 4.488091 3.885177 2.446864 20 C 4.633829 4.748530 3.203482 2.602116 1.396230 21 C 5.726472 4.682103 2.494957 1.485922 2.450053 22 C 6.869538 5.538895 3.553986 2.577722 3.641767 23 C 8.846550 7.179511 5.613223 4.747084 5.876542 24 C 9.054839 7.613866 5.660456 4.809090 5.797179 25 C 10.420673 9.037484 6.982626 6.184107 7.080646 26 C 11.501603 9.975248 8.077840 7.309815 8.291235 27 C 12.773496 11.301415 9.319877 8.575802 9.494481 28 C 13.067796 11.769722 9.605056 8.872697 9.653744 29 C 12.133553 10.993344 8.709978 7.976835 8.641614 30 C 10.790675 9.627435 7.370015 6.601474 7.305157 31 C 14.442385 13.176460 10.978621 10.269142 11.011026 32 H 1.079553 3.143028 4.477480 5.328777 5.030690 33 H 3.158265 1.078099 2.863982 3.439497 4.274626 34 H 4.648061 3.923451 3.886376 2.809812 2.185085 35 H 6.182087 6.827728 6.231108 5.461648 3.893901 36 H 6.011597 5.291420 2.899649 2.197655 2.687992 37 H 9.668075 7.893154 6.525078 5.693439 6.838622 38 H 11.451181 9.787448 8.101310 7.346661 8.425680 39 H 13.620206 12.064102 10.183128 9.454527 10.422783 40 H 12.542847 11.550802 9.178984 8.476429 9.014005 41 H 10.120828 9.121670 6.770015 6.008032 6.576025 42 H 3.764135 3.336436 1.085820 2.190834 2.862782 43 H 4.117938 2.758757 1.090469 2.160629 3.512990 16 17 18 19 20 16 C 0.000000 17 C 1.385150 0.000000 18 C 2.437568 1.391651 0.000000 19 C 2.816321 2.397271 1.391345 0.000000 20 C 2.387674 2.702396 2.362015 1.367526 0.000000 21 C 3.561616 4.688508 5.007972 4.310521 3.033936 22 C 4.512537 5.676759 6.116012 5.528738 4.327795 23 C 6.463264 7.650214 8.266901 7.841294 6.702087 24 C 6.576099 7.653908 8.041070 7.444870 6.349271 25 C 7.888755 8.878029 9.148542 8.490700 7.473741 26 C 9.018079 10.049878 10.413506 9.819540 8.785956 27 C 10.249477 11.219010 11.494840 10.856821 9.880261 28 C 10.487560 11.351395 11.459976 10.732942 9.844961 29 C 9.539831 10.333572 10.328156 9.535679 8.698032 30 C 8.207926 9.057007 9.116964 8.343944 7.439349 31 C 11.850575 12.667510 12.716827 11.969472 11.133464 32 H 5.147901 5.430647 5.664695 5.535869 5.193795 33 H 4.459156 5.614309 6.493742 6.365031 5.335299 34 H 1.081230 2.125465 3.397321 3.895885 3.393059 35 H 3.399890 2.136101 1.087459 2.178349 3.368474 36 H 3.956953 4.863479 4.875327 3.939944 2.731698 37 H 7.321632 8.514868 9.208978 8.854024 7.728862 38 H 9.064320 10.168400 10.666422 10.156641 9.074497 39 H 11.131227 12.128792 12.464714 11.865875 10.873341 40 H 9.951877 10.644686 10.501100 9.648062 8.907248 41 H 7.542289 8.316423 8.262113 7.421160 6.565666 42 H 4.108014 5.062759 5.151485 4.230068 2.977761 43 H 4.493177 5.727827 6.194938 5.531504 4.211978 21 22 23 24 25 21 C 0.000000 22 C 1.377414 0.000000 23 C 3.793238 2.430917 0.000000 24 C 3.530855 2.232717 1.413328 0.000000 25 C 4.816998 3.620766 2.562497 1.474233 0.000000 26 C 6.027061 4.738580 3.022261 2.509450 1.403021 27 C 7.232847 6.001828 4.407911 3.781310 2.424714 28 C 7.440890 6.356910 5.225680 4.273349 2.799246 29 C 6.504740 5.579354 4.980609 3.764880 2.424104 30 C 5.136172 4.194669 3.807723 2.486411 1.403650 31 C 8.823141 7.772142 6.629584 5.703395 4.229308 32 H 6.657125 7.852742 9.887407 10.052133 11.399812 33 H 4.696390 5.306445 6.632241 7.239407 8.680498 34 H 3.888737 4.614605 6.268222 6.610861 7.985057 35 H 6.046371 7.116017 9.217189 8.960802 10.009786 36 H 1.083506 2.080826 4.455577 3.862326 4.929696 37 H 4.838750 3.492391 1.079533 2.243116 2.943130 38 H 6.200295 4.845702 2.714489 2.746439 2.167580 39 H 8.160014 6.883633 5.056184 4.653694 3.405578 40 H 6.991928 6.223646 5.924709 4.631127 3.405600 41 H 4.525030 3.821101 4.090185 2.682780 2.152125 42 H 2.703036 3.881072 6.085308 5.888958 7.085906 43 H 2.751685 3.447477 5.173043 5.341660 6.656431 26 27 28 29 30 26 C 0.000000 27 C 1.387339 0.000000 28 C 2.412853 1.402026 0.000000 29 C 2.792886 2.429753 1.403393 0.000000 30 C 2.419370 2.793334 2.413189 1.386101 0.000000 31 C 3.719926 2.452292 1.430062 2.454098 3.720343 32 H 12.512629 13.769126 14.016079 13.038335 11.708262 33 H 9.502863 10.855391 11.438889 10.773095 9.410243 34 H 8.999517 10.283959 10.660268 9.825643 8.476048 35 H 11.275267 12.312931 12.223007 11.070168 9.911045 36 H 6.250123 7.331175 7.335495 6.252472 4.948403 37 H 2.883873 4.214903 5.264554 5.304145 4.318743 38 H 1.082318 2.127593 3.384937 3.875040 3.408824 39 H 2.146270 1.082334 2.157852 3.410603 3.875659 40 H 3.875395 3.410157 2.158599 1.082518 2.145751 41 H 3.398538 3.875038 3.394918 2.141755 1.081719 42 H 8.264881 9.421692 9.558984 8.564905 7.278471 43 H 7.635402 8.891098 9.278920 8.497747 7.176427 31 32 33 34 35 31 C 0.000000 32 H 15.377648 0.000000 33 H 12.854920 4.171019 0.000000 34 H 12.048767 5.371926 4.039744 0.000000 35 H 13.438429 6.302163 7.471667 4.257522 0.000000 36 H 8.656463 6.850463 5.471736 4.519638 5.862254 37 H 6.595166 10.723875 7.240314 7.018288 10.144040 38 H 4.577968 12.491322 9.211766 8.919069 11.558118 39 H 2.675224 14.634846 11.551452 11.097789 13.286912 40 H 2.676634 13.398718 11.416119 10.336712 11.183251 41 H 4.593135 10.992405 9.016175 7.925030 9.037793 42 H 10.883680 4.608835 3.833975 4.586114 6.184668 43 H 10.653520 5.145651 2.751496 4.563593 7.273760 36 37 38 39 40 36 H 0.000000 37 H 5.532439 0.000000 38 H 6.594687 2.217097 0.000000 39 H 8.324569 4.652916 2.447287 0.000000 40 H 6.584908 6.326787 4.957515 4.304575 0.000000 41 H 4.160144 4.809515 4.304630 4.957366 2.470746 42 H 2.683474 7.059238 8.416661 10.337030 8.921509 43 H 3.299058 6.004763 7.573788 9.692807 9.048502 41 42 43 41 H 0.000000 42 H 6.576136 0.000000 43 H 6.704410 1.776475 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): 0.3066041 0.0580213 0.0547693 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 2788.3005475934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.51D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.006384 -0.000650 -0.000454 Rot= 1.000000 -0.000050 -0.000019 -0.000171 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 994 467. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2529 1716. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02301 SCF Done: E(RB3LYP) = -1755.12954766 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 -0.000295804 -0.000274311 -0.000280479 2 9 0.000208623 0.000101624 0.000217431 3 9 -0.000095430 0.000268059 -0.000024236 4 8 0.000015297 -0.000384126 0.000367497 5 1 0.000131534 0.000048067 -0.000094774 6 7 -0.000074243 -0.000358062 0.000122924 7 7 -0.000177712 0.000410096 0.000041004 8 7 0.000062246 0.000016883 -0.000038120 9 7 -0.000088147 -0.000026359 -0.000234743 10 7 0.000006030 0.000359728 -0.000072123 11 6 -0.000004132 -0.000160871 0.000569379 12 6 0.000084998 -0.000064338 -0.000507233 13 6 0.000164923 0.000027453 -0.000196561 14 6 0.000196710 0.000514440 -0.000610085 15 6 -0.000140831 -0.000670526 -0.000138339 16 6 0.000086035 0.000225992 0.000149277 17 6 -0.000230007 -0.000466455 -0.000181500 18 6 0.000140791 0.000648188 0.000073559 19 6 0.000220560 -0.000630868 0.000138877 20 6 -0.000506039 0.000698114 -0.000191910 21 6 -0.000058229 0.000062058 0.000377807 22 6 0.000145245 0.000295198 0.000245291 23 6 0.000245271 0.000178253 0.000238111 24 6 -0.000080322 -0.000222165 -0.000202602 25 6 0.000007945 -0.000070289 0.000037628 26 6 -0.000042398 -0.000024512 0.000110029 27 6 0.000020745 -0.000181663 0.000037256 28 6 -0.000009990 0.000481538 -0.000074197 29 6 0.000049731 0.000000574 -0.000171299 30 6 -0.000051097 0.000259157 0.000132529 31 6 0.000009861 -0.000796150 0.000092981 32 1 -0.000031567 -0.000022823 0.000100009 33 1 0.000028944 0.000034648 -0.000036594 34 1 -0.000048305 -0.000015712 -0.000067407 35 1 0.000051217 -0.000019800 0.000072250 36 1 -0.000002179 -0.000061260 -0.000007074 37 1 0.000021627 0.000051541 -0.000007871 38 1 -0.000010073 0.000043001 0.000035600 39 1 0.000010842 -0.000003063 -0.000048359 40 1 0.000016110 -0.000017049 -0.000033510 41 1 -0.000005714 -0.000031527 0.000057342 42 1 0.000029584 -0.000168221 0.000078228 43 1 -0.000002648 -0.000054461 -0.000075990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796150 RMS 0.000231722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796130 RMS 0.000148615 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= -3.80D-05 DEPred=-5.20D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 7.1352D-01 1.9711D-01 Trust test= 7.31D-01 RLast= 6.57D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00787 0.00974 0.01023 0.01087 Eigenvalues --- 0.01206 0.01427 0.01511 0.01606 0.01646 Eigenvalues --- 0.01691 0.01755 0.01772 0.01891 0.01975 Eigenvalues --- 0.02049 0.02055 0.02115 0.02116 0.02121 Eigenvalues --- 0.02139 0.02156 0.02157 0.02177 0.02187 Eigenvalues --- 0.02189 0.02192 0.02225 0.02260 0.02291 Eigenvalues --- 0.02305 0.02410 0.02444 0.02479 0.02498 Eigenvalues --- 0.03031 0.03877 0.04888 0.05443 0.06799 Eigenvalues --- 0.06840 0.07575 0.09466 0.12335 0.12889 Eigenvalues --- 0.15778 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16018 0.16044 Eigenvalues --- 0.16154 0.17205 0.19631 0.21540 0.22005 Eigenvalues --- 0.22129 0.22957 0.23188 0.23544 0.23664 Eigenvalues --- 0.23742 0.23982 0.24536 0.24850 0.24981 Eigenvalues --- 0.24990 0.24997 0.24999 0.25051 0.25253 Eigenvalues --- 0.25797 0.26315 0.26970 0.28901 0.31551 Eigenvalues --- 0.33447 0.34592 0.34950 0.35147 0.35178 Eigenvalues --- 0.35352 0.35507 0.35534 0.35550 0.35698 Eigenvalues --- 0.35708 0.36020 0.36034 0.36131 0.36704 Eigenvalues --- 0.38715 0.41006 0.41100 0.41442 0.42104 Eigenvalues --- 0.42207 0.43291 0.43797 0.45108 0.45186 Eigenvalues --- 0.45436 0.45971 0.46431 0.46651 0.47792 Eigenvalues --- 0.48276 0.48652 0.49770 0.50775 0.52577 Eigenvalues --- 0.52723 0.53360 0.53771 0.54246 0.54995 Eigenvalues --- 0.59287 0.63302 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.04089737D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03137 -0.01287 -0.01851 Iteration 1 RMS(Cart)= 0.00711588 RMS(Int)= 0.00004493 Iteration 2 RMS(Cart)= 0.00005014 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37452 0.00019 0.00008 0.00128 0.00137 3.37589 R2 3.18187 0.00010 0.00007 0.00077 0.00084 3.18271 R3 2.58612 -0.00031 -0.00005 -0.00086 -0.00091 2.58521 R4 2.63612 0.00005 0.00009 0.00072 0.00080 2.63692 R5 1.82477 -0.00013 0.00001 -0.00008 -0.00008 1.82470 R6 2.68028 0.00029 0.00002 0.00074 0.00077 2.68105 R7 2.57676 0.00010 -0.00002 0.00002 0.00000 2.57676 R8 2.49947 -0.00050 -0.00000 -0.00054 -0.00054 2.49893 R9 2.57466 -0.00023 0.00004 0.00011 0.00016 2.57482 R10 2.49545 -0.00007 0.00000 -0.00009 -0.00009 2.49537 R11 2.55130 0.00024 0.00002 0.00043 0.00045 2.55175 R12 2.74115 -0.00023 -0.00004 -0.00074 -0.00078 2.74037 R13 2.54612 -0.00022 0.00001 -0.00027 -0.00025 2.54587 R14 2.52165 0.00001 -0.00005 -0.00041 -0.00046 2.52119 R15 2.18454 0.00005 -0.00001 -0.00006 -0.00008 2.18446 R16 2.04006 -0.00011 0.00003 -0.00001 0.00001 2.04007 R17 2.03731 -0.00005 0.00002 0.00008 0.00010 2.03741 R18 2.95143 0.00003 -0.00003 -0.00020 -0.00024 2.95119 R19 2.05190 -0.00014 0.00002 -0.00014 -0.00012 2.05178 R20 2.06069 -0.00002 0.00002 0.00004 0.00006 2.06074 R21 2.96319 0.00021 -0.00023 -0.00093 -0.00116 2.96204 R22 2.80799 0.00025 0.00005 0.00115 0.00121 2.80919 R23 2.64741 -0.00013 0.00002 -0.00016 -0.00014 2.64727 R24 2.63849 0.00065 -0.00010 0.00063 0.00054 2.63903 R25 2.61755 -0.00003 0.00003 0.00014 0.00017 2.61772 R26 2.04323 0.00002 0.00002 0.00025 0.00027 2.04349 R27 2.62984 0.00029 -0.00003 0.00041 0.00038 2.63022 R28 2.62926 -0.00039 -0.00003 -0.00093 -0.00097 2.62829 R29 2.05500 -0.00009 0.00001 -0.00012 -0.00011 2.05489 R30 2.58425 -0.00059 -0.00004 -0.00127 -0.00131 2.58294 R31 2.60293 -0.00012 -0.00003 -0.00046 -0.00049 2.60245 R32 2.04753 -0.00006 0.00002 -0.00017 -0.00016 2.04737 R33 2.67080 -0.00017 0.00001 -0.00024 -0.00023 2.67057 R34 2.04002 -0.00005 0.00001 -0.00004 -0.00003 2.03999 R35 2.78590 0.00011 -0.00001 0.00012 0.00011 2.78600 R36 2.65132 0.00006 -0.00002 -0.00005 -0.00007 2.65126 R37 2.65251 0.00017 0.00000 0.00036 0.00036 2.65287 R38 2.62169 -0.00015 -0.00000 -0.00031 -0.00032 2.62137 R39 2.04528 -0.00005 0.00003 0.00013 0.00016 2.04545 R40 2.64944 0.00008 -0.00000 0.00016 0.00016 2.64960 R41 2.04531 -0.00004 0.00002 0.00008 0.00010 2.04541 R42 2.65203 0.00008 -0.00001 0.00005 0.00004 2.65207 R43 2.70243 -0.00013 0.00002 -0.00016 -0.00015 2.70228 R44 2.61935 -0.00017 0.00000 -0.00030 -0.00030 2.61906 R45 2.04566 -0.00002 0.00002 0.00011 0.00013 2.04579 R46 2.04415 -0.00006 0.00002 -0.00005 -0.00004 2.04412 A1 1.55175 -0.00015 -0.00003 -0.00078 -0.00081 1.55094 A2 1.92382 -0.00003 -0.00001 -0.00036 -0.00038 1.92345 A3 1.79637 -0.00029 0.00013 0.00033 0.00047 1.79684 A4 1.79358 -0.00044 0.00014 0.00003 0.00016 1.79375 A5 1.90829 0.00020 -0.00008 -0.00007 -0.00015 1.90814 A6 2.11736 -0.00021 0.00001 -0.00041 -0.00040 2.11697 A7 2.25751 0.00001 0.00007 0.00048 0.00054 2.25805 A8 1.96741 -0.00006 0.00000 -0.00043 -0.00043 1.96698 A9 2.00184 0.00045 -0.00016 -0.00013 -0.00029 2.00155 A10 2.15490 -0.00020 0.00008 0.00019 0.00027 2.15517 A11 2.12642 -0.00025 0.00008 -0.00006 0.00002 2.12644 A12 1.92469 0.00007 -0.00003 -0.00016 -0.00019 1.92450 A13 2.21302 -0.00006 0.00001 0.00001 0.00002 2.21304 A14 2.14547 -0.00002 0.00003 0.00014 0.00017 2.14564 A15 1.96769 -0.00014 0.00003 -0.00016 -0.00012 1.96756 A16 1.87771 0.00010 -0.00004 0.00100 0.00096 1.87867 A17 1.90044 -0.00003 0.00007 -0.00062 -0.00055 1.89989 A18 1.92658 0.00007 -0.00008 0.00040 0.00032 1.92691 A19 1.88104 0.00004 -0.00001 -0.00071 -0.00073 1.88031 A20 1.90990 -0.00003 0.00003 0.00008 0.00011 1.91001 A21 1.82944 -0.00031 0.00009 -0.00135 -0.00126 1.82817 A22 1.95811 0.00011 0.00003 -0.00045 -0.00042 1.95769 A23 1.94996 -0.00005 0.00000 -0.00181 -0.00181 1.94815 A24 1.94865 0.00031 -0.00006 0.00190 0.00184 1.95049 A25 1.91758 0.00014 0.00004 0.00149 0.00153 1.91911 A26 1.86157 -0.00019 -0.00010 0.00028 0.00018 1.86175 A27 2.09611 -0.00007 0.00021 0.00025 0.00046 2.09657 A28 2.14076 0.00028 -0.00024 0.00006 -0.00018 2.14058 A29 2.04572 -0.00020 0.00003 -0.00027 -0.00024 2.04547 A30 2.06975 0.00009 -0.00004 0.00012 0.00007 2.06982 A31 2.14396 0.00004 0.00007 0.00033 0.00040 2.14437 A32 2.06846 -0.00013 -0.00004 -0.00053 -0.00057 2.06789 A33 2.05596 -0.00007 0.00001 -0.00017 -0.00015 2.05581 A34 2.08393 0.00010 -0.00005 0.00001 -0.00004 2.08389 A35 2.14264 -0.00003 0.00003 0.00021 0.00024 2.14288 A36 2.07604 -0.00011 -0.00007 -0.00095 -0.00101 2.07502 A37 2.06800 0.00007 0.00007 0.00086 0.00093 2.06893 A38 2.13838 0.00003 -0.00000 0.00006 0.00006 2.13844 A39 2.05551 0.00028 0.00008 0.00146 0.00153 2.05704 A40 2.03594 0.00037 -0.00013 0.00065 0.00052 2.03646 A41 2.07225 -0.00035 0.00017 -0.00024 -0.00006 2.07218 A42 2.17439 -0.00002 -0.00003 -0.00042 -0.00045 2.17394 A43 2.24000 -0.00016 -0.00007 -0.00125 -0.00131 2.23868 A44 2.03712 0.00008 -0.00001 0.00055 0.00054 2.03766 A45 2.00607 0.00008 0.00007 0.00070 0.00077 2.00684 A46 1.95892 0.00010 0.00000 0.00051 0.00052 1.95943 A47 2.19594 -0.00013 -0.00004 -0.00076 -0.00080 2.19514 A48 2.12718 0.00003 0.00004 0.00027 0.00031 2.12748 A49 1.95646 0.00005 -0.00001 0.00017 0.00016 1.95662 A50 2.09684 -0.00001 0.00004 0.00027 0.00031 2.09715 A51 2.22987 -0.00005 -0.00003 -0.00045 -0.00048 2.22939 A52 1.99020 0.00005 0.00004 0.00052 0.00056 1.99076 A53 2.10969 0.00004 -0.00003 -0.00013 -0.00015 2.10953 A54 2.18323 -0.00009 -0.00001 -0.00039 -0.00040 2.18283 A55 2.11889 -0.00007 0.00004 0.00002 0.00006 2.11896 A56 2.08586 0.00007 -0.00002 0.00012 0.00010 2.08596 A57 2.07843 0.00000 -0.00003 -0.00014 -0.00016 2.07827 A58 2.10618 0.00002 0.00001 0.00010 0.00012 2.10630 A59 2.10967 0.00002 -0.00001 0.00005 0.00004 2.10971 A60 2.06730 -0.00004 0.00000 -0.00016 -0.00016 2.06714 A61 2.09036 -0.00004 0.00003 0.00008 0.00011 2.09047 A62 2.09776 -0.00001 0.00000 -0.00011 -0.00010 2.09766 A63 2.09506 0.00005 -0.00003 0.00003 -0.00000 2.09505 A64 2.09466 0.00006 -0.00005 -0.00016 -0.00021 2.09446 A65 2.09382 -0.00019 0.00003 -0.00030 -0.00028 2.09354 A66 2.09470 0.00013 0.00003 0.00046 0.00049 2.09519 A67 2.09067 -0.00002 0.00003 0.00012 0.00015 2.09082 A68 2.09401 0.00004 -0.00004 -0.00002 -0.00006 2.09396 A69 2.09850 -0.00002 0.00001 -0.00010 -0.00009 2.09841 A70 2.10606 -0.00002 0.00000 -0.00001 -0.00000 2.10605 A71 2.08413 0.00002 -0.00004 -0.00017 -0.00021 2.08393 A72 2.09299 -0.00000 0.00004 0.00018 0.00021 2.09320 A73 3.13284 0.00080 -0.00031 0.02702 0.02671 3.15955 A74 3.14069 0.00006 -0.00003 0.00153 0.00150 3.14219 D1 -0.00412 -0.00017 -0.00004 -0.00195 -0.00200 -0.00612 D2 3.08637 -0.00009 0.00000 -0.00143 -0.00143 3.08494 D3 -0.00152 0.00017 0.00007 0.00191 0.00198 0.00046 D4 3.13431 0.00005 -0.00000 0.00081 0.00081 3.13511 D5 -2.83313 -0.00003 0.00046 0.00777 0.00823 -2.82490 D6 -0.71540 0.00022 0.00046 0.00896 0.00942 -0.70598 D7 1.37420 0.00001 0.00036 0.00774 0.00810 1.38230 D8 0.00299 -0.00005 -0.00001 -0.00023 -0.00025 0.00274 D9 3.13637 0.00001 -0.00003 -0.00013 -0.00016 3.13621 D10 -0.00254 0.00001 0.00001 -0.00007 -0.00007 -0.00261 D11 3.14072 0.00003 -0.00008 -0.00002 -0.00010 3.14062 D12 0.00041 -0.00005 -0.00001 -0.00045 -0.00046 -0.00004 D13 -3.13365 -0.00003 0.00003 0.00011 0.00014 -3.13351 D14 -0.00214 0.00006 0.00001 0.00043 0.00044 -0.00170 D15 -3.13566 0.00000 0.00002 0.00033 0.00035 -3.13531 D16 0.00144 0.00002 -0.00000 0.00034 0.00034 0.00177 D17 3.14143 0.00001 0.00008 0.00029 0.00037 -3.14138 D18 3.13471 0.00001 -0.00005 -0.00028 -0.00033 3.13438 D19 -0.00848 -0.00001 0.00004 -0.00033 -0.00030 -0.00877 D20 1.76787 0.00003 -0.00023 -0.00102 -0.00126 1.76661 D21 -0.36040 -0.00004 -0.00013 -0.00212 -0.00225 -0.36265 D22 -2.42870 -0.00004 -0.00018 -0.00244 -0.00262 -2.43132 D23 -1.36454 0.00004 -0.00018 -0.00034 -0.00052 -1.36506 D24 2.79038 -0.00002 -0.00008 -0.00144 -0.00152 2.78887 D25 0.72208 -0.00002 -0.00013 -0.00175 -0.00188 0.72020 D26 0.00895 0.00013 0.00000 0.00144 0.00145 0.01039 D27 -3.08385 0.00006 -0.00004 0.00098 0.00094 -3.08291 D28 -0.01029 -0.00001 0.00006 0.00002 0.00007 -0.01022 D29 -3.13997 -0.00004 0.00001 -0.00058 -0.00057 -3.14054 D30 1.13786 0.00004 0.00023 -0.00258 -0.00235 1.13551 D31 -0.98608 -0.00008 0.00017 -0.00224 -0.00207 -0.98814 D32 -3.04778 -0.00012 0.00030 -0.00473 -0.00443 -3.05220 D33 -3.04489 0.00012 0.00015 -0.00113 -0.00098 -3.04587 D34 1.11436 0.00000 0.00009 -0.00079 -0.00070 1.11366 D35 -0.94734 -0.00004 0.00022 -0.00328 -0.00306 -0.95040 D36 -0.95995 0.00014 0.00013 -0.00123 -0.00110 -0.96105 D37 -3.08389 0.00002 0.00007 -0.00089 -0.00082 -3.08470 D38 1.13760 -0.00002 0.00020 -0.00338 -0.00318 1.13442 D39 -0.01961 -0.00008 0.00015 -0.00698 -0.00683 -0.02644 D40 -3.12291 -0.00015 0.00031 -0.00843 -0.00812 -3.13103 D41 2.02817 -0.00018 0.00024 -0.00773 -0.00749 2.02069 D42 -1.07512 -0.00025 0.00040 -0.00918 -0.00878 -1.08390 D43 -2.16007 0.00005 0.00019 -0.00464 -0.00444 -2.16451 D44 1.01982 -0.00002 0.00035 -0.00609 -0.00574 1.01408 D45 0.11072 -0.00016 0.00009 -0.00280 -0.00272 0.10800 D46 -3.03246 -0.00015 0.00017 -0.00238 -0.00221 -3.03467 D47 -1.91205 0.00016 -0.00005 -0.00099 -0.00103 -1.91308 D48 1.22796 0.00017 0.00004 -0.00057 -0.00053 1.22743 D49 2.25628 -0.00018 0.00006 -0.00429 -0.00423 2.25205 D50 -0.88690 -0.00017 0.00015 -0.00387 -0.00373 -0.89062 D51 -3.12164 -0.00001 0.00008 -0.00016 -0.00008 -3.12172 D52 -0.02906 -0.00003 -0.00016 -0.00221 -0.00237 -0.03143 D53 -0.01630 0.00007 -0.00008 0.00122 0.00114 -0.01516 D54 3.07628 0.00004 -0.00032 -0.00083 -0.00115 3.07513 D55 0.05391 -0.00002 -0.00039 -0.00072 -0.00111 0.05280 D56 -3.12567 -0.00002 -0.00006 -0.00084 -0.00089 -3.12656 D57 -3.05042 -0.00009 -0.00024 -0.00215 -0.00238 -3.05281 D58 0.05318 -0.00009 0.00010 -0.00226 -0.00217 0.05101 D59 3.13856 -0.00002 0.00002 -0.00084 -0.00082 3.13775 D60 -0.04229 -0.00000 0.00005 0.00060 0.00065 -0.04163 D61 0.04383 -0.00000 0.00025 0.00109 0.00134 0.04518 D62 -3.13702 0.00002 0.00028 0.00253 0.00281 -3.13420 D63 -3.11462 -0.00002 -0.00001 -0.00012 -0.00013 -3.11476 D64 0.06795 0.00001 0.00002 0.00061 0.00062 0.06857 D65 0.06683 -0.00004 -0.00004 -0.00158 -0.00162 0.06521 D66 -3.03379 -0.00000 -0.00001 -0.00085 -0.00086 -3.03465 D67 -0.03032 0.00002 0.00005 0.00062 0.00067 -0.02964 D68 3.06856 -0.00002 0.00002 -0.00012 -0.00010 3.06847 D69 3.07345 0.00006 0.00025 0.00122 0.00147 3.07493 D70 -0.02942 0.00005 -0.00008 0.00132 0.00124 -0.02818 D71 0.06252 -0.00010 0.00002 -0.00148 -0.00146 0.06106 D72 -3.13478 -0.00001 0.00007 -0.00091 -0.00084 -3.13562 D73 -3.07751 -0.00012 -0.00007 -0.00189 -0.00196 -3.07947 D74 0.00837 -0.00002 -0.00002 -0.00133 -0.00134 0.00703 D75 0.00704 -0.00013 -0.00009 -0.00155 -0.00165 0.00540 D76 3.13614 -0.00009 -0.00004 -0.00092 -0.00097 3.13517 D77 -3.12824 -0.00001 -0.00001 -0.00036 -0.00036 -3.12860 D78 0.00086 0.00003 0.00004 0.00027 0.00031 0.00117 D79 -3.01912 -0.00000 -0.00009 -0.00230 -0.00238 -3.02151 D80 0.12076 -0.00000 -0.00007 -0.00190 -0.00197 0.11879 D81 0.13576 -0.00004 -0.00014 -0.00297 -0.00311 0.13265 D82 -3.00753 -0.00004 -0.00012 -0.00258 -0.00270 -3.01023 D83 3.14135 0.00001 0.00004 0.00055 0.00060 -3.14124 D84 0.00826 0.00000 0.00006 0.00054 0.00060 0.00886 D85 0.00145 0.00000 0.00003 0.00016 0.00019 0.00164 D86 -3.13163 0.00000 0.00004 0.00015 0.00019 -3.13144 D87 3.14051 -0.00000 -0.00004 -0.00043 -0.00047 3.14004 D88 0.00174 -0.00000 -0.00005 -0.00059 -0.00064 0.00110 D89 -0.00275 -0.00000 -0.00002 -0.00004 -0.00006 -0.00281 D90 -3.14152 -0.00000 -0.00003 -0.00020 -0.00024 3.14143 D91 0.00035 -0.00000 -0.00001 -0.00008 -0.00009 0.00027 D92 -3.13887 -0.00000 -0.00000 -0.00015 -0.00015 -3.13902 D93 3.13364 0.00000 -0.00002 -0.00007 -0.00009 3.13355 D94 -0.00559 -0.00000 -0.00001 -0.00014 -0.00015 -0.00574 D95 -0.00091 -0.00000 -0.00001 -0.00012 -0.00013 -0.00104 D96 3.14134 -0.00001 -0.00001 -0.00033 -0.00034 3.14099 D97 3.13832 -0.00000 -0.00002 -0.00005 -0.00007 3.13825 D98 -0.00262 -0.00001 -0.00002 -0.00026 -0.00028 -0.00290 D99 -0.00038 0.00001 0.00001 0.00024 0.00025 -0.00012 D100 3.14086 0.00000 0.00002 0.00013 0.00015 3.14100 D101 3.14057 0.00001 0.00001 0.00045 0.00046 3.14103 D102 -0.00139 0.00001 0.00002 0.00034 0.00036 -0.00103 D103 0.00222 -0.00000 0.00000 -0.00016 -0.00015 0.00207 D104 3.14098 -0.00000 0.00002 0.00001 0.00002 3.14100 D105 -3.13901 0.00000 0.00000 -0.00005 -0.00005 -3.13906 D106 -0.00025 0.00000 0.00001 0.00012 0.00013 -0.00013 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.032698 0.001800 NO RMS Displacement 0.007117 0.001200 NO Predicted change in Energy=-2.023597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.115181 5.346204 7.710475 2 9 0 -0.407203 7.469784 1.419669 3 9 0 2.926483 10.180682 4.792529 4 8 0 2.661769 5.926890 5.016616 5 1 0 1.725115 5.731088 4.887377 6 7 0 5.311651 6.024465 1.693698 7 7 0 4.969344 8.097525 2.525510 8 7 0 4.771430 7.157560 3.491844 9 7 0 1.857890 7.732038 8.745808 10 7 0 -0.019034 9.140184 15.989382 11 6 0 5.288591 7.369536 1.471086 12 6 0 4.980373 5.929630 2.970389 13 6 0 4.385974 7.531648 4.838836 14 6 0 2.861222 7.328533 5.108638 15 6 0 1.979226 8.120031 4.082730 16 6 0 1.145547 7.430191 3.193037 17 6 0 0.397793 8.160279 2.283795 18 6 0 0.403001 9.551682 2.248755 19 6 0 1.249279 10.242366 3.109678 20 6 0 2.012494 9.512151 3.977157 21 6 0 2.511708 7.844080 6.458420 22 6 0 2.158083 7.127357 7.579945 23 6 0 1.703957 5.508744 9.335611 24 6 0 1.611318 6.863261 9.727846 25 6 0 1.262419 7.331084 11.081707 26 6 0 1.140558 6.436483 12.155583 27 6 0 0.811147 6.893097 13.423352 28 6 0 0.596927 8.262267 13.636412 29 6 0 0.717199 9.165807 12.569300 30 6 0 1.048075 8.700119 11.306566 31 6 0 0.256454 8.737000 14.941618 32 1 0 5.518153 7.819313 0.516911 33 1 0 4.882495 5.023651 3.546609 34 1 0 1.094687 6.350732 3.153742 35 1 0 -0.285103 10.057014 1.575262 36 1 0 2.535038 8.919119 6.590906 37 1 0 1.538728 4.632107 9.943532 38 1 0 1.308615 5.376209 12.017125 39 1 0 0.721570 6.196125 14.246617 40 1 0 0.551157 10.222796 12.734212 41 1 0 1.140816 9.394521 10.482380 42 1 0 4.660500 8.572237 4.982617 43 1 0 4.934373 6.910412 5.547716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.102553 0.000000 3 F 5.704804 5.462474 0.000000 4 O 2.809418 4.973645 4.267908 0.000000 5 H 2.875790 4.426607 4.609899 0.965589 0.000000 6 N 6.846829 5.905026 5.706656 4.251256 4.811331 7 N 6.526858 5.524871 3.694888 4.030157 4.658698 8 N 5.304103 5.586559 3.772914 2.879262 3.641754 9 N 2.613487 7.672793 4.771390 4.220386 4.348439 10 N 9.353579 14.670291 11.624466 11.743660 11.743870 11 C 7.286589 5.696908 4.951170 4.642435 5.201338 12 C 5.569392 5.814016 5.060642 3.092406 3.782984 13 C 4.263681 5.888045 3.024837 2.362146 3.213183 14 C 3.354960 4.930623 2.870355 1.418750 1.972695 15 C 4.568713 3.634524 2.376424 2.479491 2.533591 16 C 5.068573 2.357422 3.646273 2.807896 2.468529 17 C 6.349590 1.368034 4.095125 4.193081 3.800184 18 C 7.102674 2.382880 3.637910 5.089420 4.827758 19 C 6.774180 3.645172 2.376722 4.924924 4.872193 20 C 5.594937 4.070251 1.395400 3.788949 3.899683 21 C 2.822102 5.835166 2.899472 2.403526 2.748025 22 C 1.786444 6.681838 4.205106 2.874974 3.063813 23 C 1.684218 8.424062 6.630322 4.443644 4.453837 24 C 2.573932 8.571354 6.090344 4.916902 4.972414 25 C 4.004017 9.806216 7.102329 6.380852 6.414343 26 C 4.679486 10.896015 8.451220 7.317009 7.325716 27 C 6.060556 12.079129 9.474912 8.662076 8.663051 28 C 6.776816 12.283530 9.344592 9.166157 9.177433 29 C 6.336553 11.333802 8.147949 8.444820 8.474971 30 C 5.031831 10.068877 6.939247 7.061039 7.104893 31 C 8.200109 13.597404 10.593266 10.591880 10.596236 32 H 8.333298 6.003915 5.529352 5.655753 6.152138 33 H 5.009975 6.203898 5.654491 2.812185 3.502453 34 H 4.776432 2.552442 4.550782 2.470969 1.945994 35 H 8.099008 2.594779 4.547570 6.130653 5.807299 36 H 3.767683 6.123648 2.231352 3.383473 3.704259 37 H 2.414286 9.192133 7.697102 5.216530 5.177567 38 H 4.381630 10.937695 8.825829 7.151322 7.150715 39 H 6.736889 12.939357 10.493718 9.435560 9.424369 40 H 7.173928 11.684024 8.289407 9.081343 9.117370 41 H 5.002171 9.393281 6.015069 6.649236 6.713137 42 H 4.932255 6.292188 2.372772 3.315711 4.086280 43 H 3.882282 6.773929 3.911086 2.532610 3.482269 6 7 8 9 10 6 N 0.000000 7 N 2.259794 0.000000 8 N 2.192960 1.362537 0.000000 9 N 8.035953 6.964685 6.035137 0.000000 10 N 15.572106 14.396072 13.530254 7.614136 0.000000 11 C 1.363563 1.320492 2.096629 8.051255 15.559145 12 C 1.322376 2.213099 1.350327 6.808380 14.310691 13 C 3.608376 2.451941 1.450140 4.657875 12.096535 14 C 4.400797 3.421706 2.508416 3.794536 11.400374 15 C 4.604772 3.371386 3.011959 4.680765 12.116192 16 C 4.645482 3.938572 3.648375 5.606408 12.962513 17 C 5.390354 4.578367 4.646884 6.638742 13.746893 18 C 6.069942 4.800276 5.134224 6.902137 13.753263 19 C 6.024828 4.333644 4.697619 6.199848 12.988849 20 C 5.316256 3.584886 3.659421 5.092420 12.188479 21 C 5.818356 4.644566 3.791864 2.381633 9.946042 22 C 6.768255 5.864446 4.852120 1.347216 8.916834 23 C 8.466420 7.983859 6.802764 2.305341 7.773591 24 C 8.885020 8.041976 6.997188 1.334155 6.859246 25 C 10.307194 9.356133 8.363569 2.443721 5.385187 26 C 11.270263 10.495569 9.421441 3.717471 4.832459 27 C 12.593404 11.726218 10.695262 4.866097 3.510429 28 C 13.033219 11.941411 11.025384 5.078304 2.585849 29 C 12.217027 10.958999 10.142487 4.239807 3.498522 30 C 10.851011 9.635684 8.792766 2.854901 4.822981 31 C 14.436767 13.295863 12.408745 6.477855 1.155967 32 H 2.156142 2.100730 3.137792 9.006658 16.486433 33 H 2.149205 3.240199 2.137499 6.596611 13.992620 34 H 4.474479 4.296385 3.779381 5.810481 13.182377 35 H 6.899213 5.687863 6.135850 7.836751 14.445699 36 H 6.330186 4.809189 4.208174 2.551724 9.741842 37 H 9.177874 8.877234 7.645426 3.338559 7.700758 38 H 11.091334 10.530777 9.372551 4.068556 5.631073 39 H 13.366903 12.611235 11.532167 5.823156 3.500457 40 H 12.735040 11.324961 10.612622 4.880450 3.477542 41 H 10.295343 8.924774 8.188586 2.508730 5.633561 42 H 4.210954 2.521529 2.058159 4.766777 11.973699 43 H 3.972493 3.247182 2.077075 4.513049 11.770153 11 12 13 14 15 11 C 0.000000 12 C 2.101485 0.000000 13 C 3.490378 2.531969 0.000000 14 C 4.373281 3.319614 1.561703 0.000000 15 C 4.282035 3.878407 2.590429 1.567442 0.000000 16 C 4.487049 4.123971 3.635837 2.573597 1.400876 17 C 5.020525 5.142688 4.777970 3.839273 2.395562 18 C 5.406987 5.881525 5.162666 4.377690 2.810262 19 C 5.220553 5.704397 4.491863 3.883893 2.446213 20 C 4.648011 4.759868 3.209095 2.601687 1.396513 21 C 5.727982 4.682498 2.496706 1.486560 2.450223 22 C 6.868544 5.536052 3.555366 2.577254 3.639768 23 C 8.840979 7.171338 5.613051 4.745334 5.872594 24 C 9.052775 7.608247 5.661084 4.807891 5.795012 25 C 10.419960 9.032205 6.983571 6.183343 7.079684 26 C 11.499359 9.968393 8.078793 7.308617 8.289069 27 C 12.772281 11.294916 9.321000 8.574781 9.492997 28 C 13.069194 11.765195 9.606665 8.872531 9.654212 29 C 12.136498 10.990295 8.711513 7.977085 8.643392 30 C 10.793011 9.624470 7.371460 6.601747 7.306665 31 C 14.444639 13.172208 10.980529 10.269182 11.011995 32 H 1.079559 3.143193 4.477010 5.327673 5.032842 33 H 3.158463 1.078150 2.864687 3.440634 4.278314 34 H 4.632291 3.912735 3.881581 2.810402 2.185372 35 H 6.188655 6.834246 6.232764 5.461567 3.894417 36 H 6.016296 5.293850 2.901859 2.198518 2.690431 37 H 9.661124 7.883730 6.524727 5.691740 6.834373 38 H 11.446943 9.779137 8.102092 7.345023 8.422168 39 H 13.617958 12.056606 10.184195 9.453207 10.420543 40 H 12.547605 11.549089 9.180689 8.477178 9.017158 41 H 10.124625 9.120179 6.771332 6.008761 6.578965 42 H 3.764551 3.336877 1.085754 2.190909 2.864178 43 H 4.117667 2.758018 1.090499 2.159994 3.513155 16 17 18 19 20 16 C 0.000000 17 C 1.385239 0.000000 18 C 2.437984 1.391853 0.000000 19 C 2.815322 2.396288 1.390834 0.000000 20 C 2.387676 2.702275 2.362075 1.366832 0.000000 21 C 3.563766 4.690001 5.008375 4.308082 3.031228 22 C 4.512416 5.675805 6.113857 5.523812 4.323022 23 C 6.460262 7.646229 8.262043 7.834293 6.695931 24 C 6.575871 7.653025 8.038932 7.439729 6.344130 25 C 7.890158 8.879099 9.148262 8.486989 7.469558 26 C 9.017467 10.048651 10.411229 9.814528 8.781040 27 C 10.249860 11.219017 11.493749 10.852715 9.875894 28 C 10.490825 11.354821 11.462064 10.731192 9.842116 29 C 9.545164 10.339474 10.332534 9.535541 8.696129 30 C 8.212890 9.062267 9.120592 8.343139 7.437051 31 C 11.854425 12.671743 12.719825 11.968569 11.131215 32 H 5.141279 5.427359 5.671434 5.551298 5.208517 33 H 4.458837 5.616555 6.500258 6.373865 5.344990 34 H 1.081370 2.125307 3.397574 3.894952 3.393369 35 H 3.400612 2.136813 1.087402 2.177870 3.368223 36 H 3.961453 4.867737 4.878524 3.939938 2.730646 37 H 7.317994 8.510070 9.203351 8.846487 7.722494 38 H 9.061455 10.164564 10.661884 10.150154 9.068768 39 H 11.130333 12.127318 12.462341 11.860943 10.868502 40 H 9.959215 10.653108 10.507956 9.649840 8.906544 41 H 7.549380 8.324196 8.268110 7.422085 6.564418 42 H 4.106308 5.062018 5.153602 4.234816 2.984347 43 H 4.491090 5.726772 6.196191 5.534064 4.215814 21 22 23 24 25 21 C 0.000000 22 C 1.377157 0.000000 23 C 3.792688 2.430741 0.000000 24 C 3.530135 2.232079 1.413204 0.000000 25 C 4.816499 3.620228 2.562173 1.474289 0.000000 26 C 6.026529 4.738051 3.021649 2.509515 1.402986 27 C 7.232326 6.001209 4.407172 3.781260 2.424619 28 C 7.440754 6.356572 5.225351 4.273534 2.799374 29 C 6.504619 5.578986 4.980416 3.764974 2.424130 30 C 5.136101 4.194449 3.807850 2.486694 1.403839 31 C 8.823158 7.771832 6.629043 5.703505 4.229359 32 H 6.658893 7.852090 9.882120 10.050807 11.400200 33 H 4.696179 5.302433 6.622006 7.231352 8.672191 34 H 3.893448 4.617926 6.268625 6.614261 7.990110 35 H 6.046856 7.113949 9.212282 8.958856 10.009896 36 H 1.083423 2.081034 4.455868 3.862668 4.930386 37 H 4.838332 3.492336 1.079519 2.242730 2.942153 38 H 6.199760 4.845274 2.713739 2.746590 2.167644 39 H 8.159434 6.882970 5.055251 4.653603 3.405482 40 H 6.991967 6.223377 5.924671 4.631269 3.405682 41 H 4.524982 3.820863 4.090412 2.682903 2.152151 42 H 2.706569 3.885342 6.088899 5.893666 7.091284 43 H 2.751441 3.447435 5.171886 5.340262 6.654718 26 27 28 29 30 26 C 0.000000 27 C 1.387171 0.000000 28 C 2.412856 1.402110 0.000000 29 C 2.792777 2.429700 1.403416 0.000000 30 C 2.419387 2.793250 2.413179 1.385945 0.000000 31 C 3.719678 2.452100 1.429985 2.454395 3.720434 32 H 12.511365 13.769168 14.019129 13.043094 11.712133 33 H 9.492767 10.845310 11.430610 10.766434 9.404048 34 H 9.002367 10.287830 10.667151 9.834627 8.484712 35 H 11.273152 12.312164 12.225810 11.075547 9.915483 36 H 6.250895 7.332044 7.336680 6.253526 4.949390 37 H 2.882271 4.213145 5.263308 5.303207 4.318255 38 H 1.082403 2.127415 3.384955 3.875013 3.408982 39 H 2.146100 1.082386 2.157969 3.410634 3.875628 40 H 3.875354 3.410192 2.158642 1.082586 2.145611 41 H 3.398470 3.874934 3.394956 2.141727 1.081701 42 H 8.270603 9.427779 9.565399 8.570864 7.284112 43 H 7.634235 8.889709 9.277281 8.495529 7.174309 31 32 33 34 35 31 C 0.000000 32 H 15.381801 0.000000 33 H 12.846612 4.171194 0.000000 34 H 12.056158 5.355059 4.032738 0.000000 35 H 13.442291 6.309136 7.478304 4.258162 0.000000 36 H 8.657915 6.855798 5.472931 4.526072 5.865552 37 H 6.593575 10.717056 7.228742 7.017984 10.138240 38 H 4.577621 12.487750 9.200357 8.919363 11.553458 39 H 2.674958 14.633755 11.540285 11.100226 13.284694 40 H 2.677141 13.405604 11.410681 10.347643 11.191469 41 H 4.593390 10.997860 9.011636 7.935725 9.044828 42 H 10.890568 4.609229 3.834562 4.582018 6.186569 43 H 10.651983 5.145474 2.750816 4.559336 7.274918 36 37 38 39 40 36 H 0.000000 37 H 5.532739 0.000000 38 H 6.595467 2.215046 0.000000 39 H 8.325459 4.650854 2.446941 0.000000 40 H 6.586013 6.326057 4.957557 4.304705 0.000000 41 H 4.160941 4.809290 4.304699 4.957316 2.470725 42 H 2.687845 7.062631 8.422235 10.343248 8.927389 43 H 3.298478 6.003688 7.573187 9.691687 9.046004 41 42 43 41 H 0.000000 42 H 6.581164 0.000000 43 H 6.701700 1.776515 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): 0.3066029 0.0580490 0.0547833 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 2788.4508323599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.51D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.001751 -0.001513 0.001799 Rot= 1.000000 0.000062 -0.000004 -0.000107 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 3.55D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2877 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3022 863. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12954584 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.000202443 0.000021285 0.000188744 2 9 0.000002952 -0.000062413 0.000050761 3 9 -0.000001972 0.000081339 -0.000223425 4 8 -0.000042236 -0.000313549 0.000223537 5 1 0.000084640 0.000009076 -0.000097947 6 7 0.000027147 -0.000443140 -0.000163262 7 7 -0.000142138 0.000427383 0.000105666 8 7 0.000080113 0.000069147 -0.000368002 9 7 -0.000030245 -0.000047555 -0.000338895 10 7 -0.000031574 -0.000625792 0.000411483 11 6 -0.000063358 -0.000177922 0.000647698 12 6 0.000033448 0.000091374 -0.000257091 13 6 0.000016310 0.000039756 0.000071697 14 6 -0.000048519 0.000158925 -0.000206341 15 6 -0.000074695 -0.000242442 -0.000054986 16 6 0.000130110 0.000186170 -0.000006509 17 6 -0.000085533 -0.000226995 -0.000213428 18 6 0.000052258 0.000224217 0.000088560 19 6 0.000161208 0.000055529 0.000104715 20 6 -0.000245698 0.000277883 0.000036506 21 6 0.000109685 -0.000053110 0.000054107 22 6 0.000118137 0.000105491 0.000039448 23 6 0.000144050 0.000058567 -0.000032157 24 6 -0.000058187 -0.000223059 0.000176732 25 6 -0.000037225 0.000010709 0.000070359 26 6 0.000029572 -0.000206445 -0.000026000 27 6 0.000007900 -0.000045147 0.000022134 28 6 0.000018904 -0.000858917 0.000296648 29 6 -0.000047981 0.000290052 0.000054199 30 6 0.000014782 0.000020394 0.000060547 31 6 0.000045609 0.001356068 -0.000772997 32 1 -0.000039981 -0.000044058 0.000099182 33 1 0.000034516 0.000082088 -0.000047247 34 1 -0.000051999 0.000064591 -0.000001118 35 1 0.000014602 -0.000071446 0.000030967 36 1 0.000003377 -0.000058428 0.000006438 37 1 0.000012793 0.000028614 -0.000035631 38 1 -0.000027661 0.000101575 0.000019526 39 1 0.000011524 0.000021435 -0.000070252 40 1 0.000018828 -0.000058954 -0.000025669 41 1 -0.000020605 0.000001916 0.000067613 42 1 0.000060003 -0.000044157 0.000051366 43 1 0.000019582 0.000019947 -0.000037678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356068 RMS 0.000220768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591423 RMS 0.000151580 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= 1.82D-06 DEPred=-2.02D-05 R=-8.97D-02 Trust test=-8.97D-02 RLast= 3.86D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 -1 1 0 Eigenvalues --- 0.00265 0.00670 0.00797 0.01025 0.01085 Eigenvalues --- 0.01148 0.01450 0.01511 0.01608 0.01687 Eigenvalues --- 0.01723 0.01756 0.01777 0.01971 0.02041 Eigenvalues --- 0.02054 0.02097 0.02115 0.02121 0.02128 Eigenvalues --- 0.02136 0.02156 0.02157 0.02182 0.02189 Eigenvalues --- 0.02192 0.02217 0.02255 0.02287 0.02305 Eigenvalues --- 0.02395 0.02443 0.02478 0.02488 0.02817 Eigenvalues --- 0.03469 0.04770 0.05441 0.06141 0.06783 Eigenvalues --- 0.07538 0.08010 0.09458 0.12387 0.12893 Eigenvalues --- 0.15435 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16030 0.16050 Eigenvalues --- 0.16126 0.17187 0.19201 0.21134 0.22040 Eigenvalues --- 0.22143 0.22721 0.22992 0.23535 0.23670 Eigenvalues --- 0.23743 0.23996 0.24354 0.24855 0.24982 Eigenvalues --- 0.24991 0.24998 0.25044 0.25196 0.25603 Eigenvalues --- 0.25878 0.26186 0.26986 0.29142 0.31050 Eigenvalues --- 0.33427 0.34588 0.34816 0.35148 0.35194 Eigenvalues --- 0.35340 0.35524 0.35541 0.35567 0.35700 Eigenvalues --- 0.35716 0.36001 0.36034 0.36132 0.36481 Eigenvalues --- 0.38664 0.41003 0.41315 0.41460 0.41964 Eigenvalues --- 0.42208 0.43125 0.43596 0.44990 0.45179 Eigenvalues --- 0.45464 0.45971 0.46442 0.46646 0.47747 Eigenvalues --- 0.48234 0.48670 0.49588 0.50771 0.52461 Eigenvalues --- 0.52730 0.53318 0.53827 0.54263 0.55098 Eigenvalues --- 0.59355 0.63565 1.30742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.81878609D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37285 0.17170 0.20987 0.24557 Iteration 1 RMS(Cart)= 0.00741159 RMS(Int)= 0.00005953 Iteration 2 RMS(Cart)= 0.00006825 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37589 0.00002 -0.00205 0.00440 0.00235 3.37824 R2 3.18271 -0.00009 -0.00153 0.00222 0.00068 3.18339 R3 2.58521 -0.00000 0.00131 -0.00243 -0.00112 2.58409 R4 2.63692 -0.00009 -0.00170 0.00451 0.00281 2.63974 R5 1.82470 -0.00007 -0.00002 -0.00013 -0.00015 1.82455 R6 2.68105 0.00029 -0.00081 0.00212 0.00131 2.68236 R7 2.57676 0.00009 0.00023 -0.00029 -0.00006 2.57670 R8 2.49893 -0.00030 0.00038 -0.00130 -0.00093 2.49800 R9 2.57482 -0.00029 -0.00071 0.00087 0.00016 2.57498 R10 2.49537 -0.00003 0.00005 -0.00015 -0.00010 2.49527 R11 2.55175 0.00011 -0.00054 0.00131 0.00077 2.55251 R12 2.74037 -0.00004 0.00105 -0.00236 -0.00131 2.73906 R13 2.54587 -0.00009 -0.00003 0.00008 0.00005 2.54592 R14 2.52119 0.00026 0.00100 -0.00227 -0.00127 2.51992 R15 2.18446 0.00016 0.00023 -0.00037 -0.00014 2.18432 R16 2.04007 -0.00012 -0.00036 0.00038 0.00002 2.04009 R17 2.03741 -0.00010 -0.00035 0.00048 0.00013 2.03754 R18 2.95119 0.00002 0.00062 -0.00100 -0.00038 2.95081 R19 2.05178 -0.00002 -0.00014 0.00003 -0.00011 2.05167 R20 2.06074 -0.00003 -0.00028 0.00041 0.00013 2.06088 R21 2.96204 0.00031 0.00389 -0.00712 -0.00324 2.95880 R22 2.80919 0.00009 -0.00153 0.00404 0.00251 2.81170 R23 2.64727 -0.00007 -0.00024 0.00025 0.00001 2.64728 R24 2.63903 0.00039 0.00098 -0.00063 0.00035 2.63938 R25 2.61772 -0.00003 -0.00047 0.00079 0.00032 2.61805 R26 2.04349 -0.00006 -0.00046 0.00086 0.00041 2.04390 R27 2.63022 0.00017 0.00009 0.00009 0.00018 2.63040 R28 2.62829 0.00002 0.00110 -0.00183 -0.00073 2.62756 R29 2.05489 -0.00006 -0.00008 -0.00003 -0.00012 2.05477 R30 2.58294 -0.00013 0.00146 -0.00341 -0.00194 2.58099 R31 2.60245 0.00011 0.00071 -0.00179 -0.00108 2.60137 R32 2.04737 -0.00006 -0.00012 -0.00003 -0.00015 2.04722 R33 2.67057 -0.00011 0.00005 0.00027 0.00032 2.67088 R34 2.03999 -0.00005 -0.00013 0.00012 -0.00001 2.03998 R35 2.78600 0.00011 0.00011 0.00007 0.00017 2.78618 R36 2.65126 0.00005 0.00029 -0.00048 -0.00019 2.65107 R37 2.65287 0.00009 -0.00024 0.00083 0.00059 2.65346 R38 2.62137 0.00002 0.00025 -0.00062 -0.00038 2.62100 R39 2.04545 -0.00011 -0.00055 0.00081 0.00026 2.04571 R40 2.64960 0.00006 -0.00006 0.00029 0.00023 2.64983 R41 2.04541 -0.00007 -0.00038 0.00056 0.00018 2.04559 R42 2.65207 0.00001 0.00011 -0.00011 0.00000 2.65208 R43 2.70228 -0.00009 -0.00012 -0.00005 -0.00016 2.70212 R44 2.61906 -0.00007 0.00015 -0.00061 -0.00046 2.61859 R45 2.04579 -0.00006 -0.00038 0.00060 0.00022 2.04601 R46 2.04412 -0.00005 -0.00018 0.00017 -0.00002 2.04410 A1 1.55094 0.00012 0.00090 -0.00184 -0.00093 1.55001 A2 1.92345 0.00002 0.00045 -0.00083 -0.00039 1.92306 A3 1.79684 -0.00043 -0.00218 0.00273 0.00055 1.79739 A4 1.79375 -0.00045 -0.00204 0.00217 0.00013 1.79388 A5 1.90814 0.00022 0.00119 -0.00144 -0.00025 1.90789 A6 2.11697 -0.00018 0.00008 -0.00084 -0.00076 2.11621 A7 2.25805 -0.00004 -0.00126 0.00226 0.00100 2.25904 A8 1.96698 0.00013 0.00029 -0.00048 -0.00018 1.96679 A9 2.00155 0.00052 0.00244 -0.00270 -0.00026 2.00128 A10 2.15517 -0.00026 -0.00132 0.00166 0.00034 2.15552 A11 2.12644 -0.00026 -0.00112 0.00104 -0.00008 2.12636 A12 1.92450 0.00014 0.00058 -0.00076 -0.00017 1.92433 A13 2.21304 -0.00007 -0.00012 -0.00003 -0.00015 2.21289 A14 2.14564 -0.00007 -0.00047 0.00079 0.00032 2.14597 A15 1.96756 -0.00011 -0.00038 0.00003 -0.00035 1.96722 A16 1.87867 0.00002 -0.00014 0.00114 0.00100 1.87967 A17 1.89989 0.00003 -0.00063 0.00042 -0.00021 1.89967 A18 1.92691 0.00005 0.00086 -0.00083 0.00003 1.92694 A19 1.88031 0.00007 0.00070 -0.00147 -0.00077 1.87954 A20 1.91001 -0.00005 -0.00046 0.00077 0.00031 1.91032 A21 1.82817 0.00000 -0.00037 -0.00076 -0.00113 1.82704 A22 1.95769 0.00005 -0.00008 0.00041 0.00033 1.95803 A23 1.94815 -0.00004 0.00110 -0.00361 -0.00251 1.94564 A24 1.95049 -0.00002 -0.00043 0.00288 0.00244 1.95293 A25 1.91911 -0.00007 -0.00151 0.00293 0.00142 1.92053 A26 1.86175 0.00007 0.00120 -0.00171 -0.00051 1.86124 A27 2.09657 -0.00010 -0.00316 0.00539 0.00223 2.09881 A28 2.14058 0.00026 0.00345 -0.00483 -0.00137 2.13921 A29 2.04547 -0.00016 -0.00026 -0.00058 -0.00085 2.04463 A30 2.06982 0.00017 0.00056 -0.00080 -0.00024 2.06959 A31 2.14437 -0.00004 -0.00121 0.00254 0.00134 2.14570 A32 2.06789 -0.00012 0.00084 -0.00211 -0.00127 2.06662 A33 2.05581 -0.00005 -0.00010 -0.00028 -0.00038 2.05543 A34 2.08389 0.00015 0.00066 -0.00088 -0.00022 2.08366 A35 2.14288 -0.00010 -0.00060 0.00126 0.00065 2.14353 A36 2.07502 0.00005 0.00156 -0.00247 -0.00091 2.07411 A37 2.06893 -0.00008 -0.00153 0.00263 0.00110 2.07003 A38 2.13844 0.00003 0.00000 -0.00021 -0.00021 2.13823 A39 2.05704 -0.00002 -0.00208 0.00271 0.00063 2.05768 A40 2.03646 0.00017 0.00142 -0.00230 -0.00087 2.03559 A41 2.07218 -0.00024 -0.00234 0.00231 -0.00002 2.07216 A42 2.17394 0.00006 0.00075 0.00014 0.00090 2.17484 A43 2.23868 0.00025 0.00174 -0.00331 -0.00157 2.23711 A44 2.03766 -0.00012 -0.00026 0.00040 0.00014 2.03780 A45 2.00684 -0.00014 -0.00148 0.00291 0.00143 2.00827 A46 1.95943 -0.00016 -0.00039 0.00060 0.00021 1.95964 A47 2.19514 0.00023 0.00110 -0.00186 -0.00076 2.19438 A48 2.12748 -0.00007 -0.00075 0.00136 0.00062 2.12810 A49 1.95662 0.00001 0.00001 0.00021 0.00023 1.95685 A50 2.09715 -0.00002 -0.00080 0.00160 0.00080 2.09796 A51 2.22939 0.00001 0.00077 -0.00183 -0.00106 2.22834 A52 1.99076 -0.00011 -0.00088 0.00151 0.00064 1.99140 A53 2.10953 0.00008 0.00046 -0.00037 0.00010 2.10963 A54 2.18283 0.00002 0.00040 -0.00112 -0.00072 2.18211 A55 2.11896 -0.00003 -0.00064 0.00100 0.00036 2.11932 A56 2.08596 0.00001 0.00015 -0.00021 -0.00005 2.08591 A57 2.07827 0.00002 0.00048 -0.00079 -0.00031 2.07796 A58 2.10630 -0.00005 -0.00023 0.00029 0.00006 2.10635 A59 2.10971 0.00004 0.00014 -0.00000 0.00014 2.10985 A60 2.06714 0.00002 0.00009 -0.00029 -0.00019 2.06695 A61 2.09047 -0.00002 -0.00050 0.00084 0.00034 2.09081 A62 2.09766 -0.00002 0.00002 -0.00022 -0.00021 2.09745 A63 2.09505 0.00004 0.00048 -0.00061 -0.00013 2.09492 A64 2.09446 0.00008 0.00085 -0.00125 -0.00040 2.09405 A65 2.09354 0.00026 -0.00020 0.00070 0.00050 2.09404 A66 2.09519 -0.00035 -0.00065 0.00056 -0.00010 2.09509 A67 2.09082 -0.00008 -0.00054 0.00070 0.00016 2.09098 A68 2.09396 0.00006 0.00055 -0.00070 -0.00015 2.09380 A69 2.09841 0.00002 -0.00001 0.00000 -0.00001 2.09840 A70 2.10605 0.00005 -0.00007 0.00022 0.00015 2.10621 A71 2.08393 0.00002 0.00068 -0.00110 -0.00042 2.08351 A72 2.09320 -0.00008 -0.00062 0.00088 0.00027 2.09347 A73 3.15955 -0.00159 -0.01208 -0.01479 -0.02687 3.13268 A74 3.14219 -0.00004 -0.00048 0.00061 0.00013 3.14232 D1 -0.00612 -0.00008 0.00123 -0.00567 -0.00444 -0.01056 D2 3.08494 -0.00004 0.00048 -0.00335 -0.00286 3.08207 D3 0.00046 0.00007 -0.00161 0.00607 0.00446 0.00492 D4 3.13511 0.00002 -0.00027 0.00192 0.00165 3.13676 D5 -2.82490 0.00002 -0.01166 0.02938 0.01771 -2.80719 D6 -0.70598 0.00003 -0.01247 0.03262 0.02015 -0.68583 D7 1.38230 0.00013 -0.01021 0.02820 0.01799 1.40029 D8 0.00274 -0.00003 0.00021 -0.00105 -0.00084 0.00191 D9 3.13621 0.00002 0.00049 -0.00055 -0.00006 3.13615 D10 -0.00261 0.00001 -0.00003 0.00015 0.00012 -0.00249 D11 3.14062 0.00003 0.00123 -0.00146 -0.00022 3.14039 D12 -0.00004 -0.00003 0.00026 -0.00128 -0.00102 -0.00107 D13 -3.13351 -0.00002 -0.00065 0.00066 0.00001 -3.13350 D14 -0.00170 0.00003 -0.00030 0.00146 0.00117 -0.00053 D15 -3.13531 -0.00001 -0.00057 0.00097 0.00040 -3.13491 D16 0.00177 0.00001 -0.00015 0.00073 0.00058 0.00236 D17 -3.14138 -0.00001 -0.00135 0.00226 0.00091 -3.14047 D18 3.13438 -0.00000 0.00087 -0.00144 -0.00057 3.13381 D19 -0.00877 -0.00001 -0.00033 0.00009 -0.00025 -0.00902 D20 1.76661 -0.00003 0.00391 -0.00892 -0.00501 1.76160 D21 -0.36265 -0.00003 0.00316 -0.00868 -0.00552 -0.36817 D22 -2.43132 -0.00000 0.00413 -0.01046 -0.00634 -2.43766 D23 -1.36506 -0.00002 0.00279 -0.00653 -0.00374 -1.36880 D24 2.78887 -0.00002 0.00204 -0.00629 -0.00424 2.78462 D25 0.72020 0.00001 0.00301 -0.00807 -0.00506 0.71513 D26 0.01039 0.00007 -0.00047 0.00363 0.00317 0.01356 D27 -3.08291 0.00002 0.00018 0.00152 0.00170 -3.08121 D28 -0.01022 -0.00002 -0.00078 0.00103 0.00025 -0.00997 D29 -3.14054 -0.00002 0.00007 -0.00110 -0.00103 -3.14158 D30 1.13551 0.00009 -0.00093 0.00566 0.00473 1.14024 D31 -0.98814 0.00003 -0.00036 0.00404 0.00368 -0.98446 D32 -3.05220 -0.00000 -0.00062 0.00247 0.00185 -3.05035 D33 -3.04587 0.00006 -0.00075 0.00654 0.00579 -3.04008 D34 1.11366 0.00001 -0.00018 0.00492 0.00474 1.11840 D35 -0.95040 -0.00002 -0.00044 0.00335 0.00291 -0.94748 D36 -0.96105 0.00007 -0.00039 0.00610 0.00572 -0.95533 D37 -3.08470 0.00002 0.00018 0.00449 0.00467 -3.08003 D38 1.13442 -0.00001 -0.00007 0.00291 0.00284 1.13726 D39 -0.02644 0.00001 0.00220 -0.00825 -0.00605 -0.03250 D40 -3.13103 0.00003 0.00086 -0.00754 -0.00668 -3.13772 D41 2.02069 0.00004 0.00139 -0.00703 -0.00564 2.01505 D42 -1.08390 0.00006 0.00005 -0.00632 -0.00627 -1.09017 D43 -2.16451 -0.00001 0.00006 -0.00286 -0.00280 -2.16732 D44 1.01408 0.00001 -0.00128 -0.00216 -0.00343 1.01065 D45 0.10800 -0.00006 0.00040 -0.00502 -0.00462 0.10338 D46 -3.03467 -0.00006 -0.00105 -0.00227 -0.00332 -3.03799 D47 -1.91308 0.00000 0.00113 -0.00375 -0.00261 -1.91570 D48 1.22743 0.00000 -0.00032 -0.00100 -0.00131 1.22612 D49 2.25205 0.00002 0.00179 -0.00786 -0.00607 2.24597 D50 -0.89062 0.00002 0.00034 -0.00511 -0.00477 -0.89540 D51 -3.12172 0.00000 -0.00102 0.00147 0.00044 -3.12128 D52 -0.03143 0.00003 0.00376 -0.00714 -0.00339 -0.03482 D53 -0.01516 -0.00001 0.00031 0.00071 0.00102 -0.01414 D54 3.07513 0.00002 0.00510 -0.00791 -0.00281 3.07233 D55 0.05280 0.00012 0.00609 -0.00844 -0.00236 0.05044 D56 -3.12656 -0.00002 0.00132 -0.00349 -0.00219 -3.12875 D57 -3.05281 0.00013 0.00484 -0.00787 -0.00303 -3.05584 D58 0.05101 -0.00000 0.00006 -0.00293 -0.00286 0.04815 D59 3.13775 0.00003 0.00025 -0.00024 0.00001 3.13776 D60 -0.04163 0.00000 -0.00111 0.00268 0.00156 -0.04007 D61 0.04518 0.00000 -0.00427 0.00786 0.00359 0.04876 D62 -3.13420 -0.00002 -0.00564 0.01078 0.00513 -3.12907 D63 -3.11476 -0.00001 0.00020 -0.00109 -0.00089 -3.11565 D64 0.06857 -0.00002 -0.00069 0.00031 -0.00038 0.06819 D65 0.06521 0.00002 0.00161 -0.00407 -0.00246 0.06274 D66 -3.03465 0.00001 0.00072 -0.00267 -0.00195 -3.03660 D67 -0.02964 -0.00004 -0.00118 0.00187 0.00068 -0.02896 D68 3.06847 -0.00003 -0.00029 0.00047 0.00018 3.06865 D69 3.07493 -0.00010 -0.00439 0.00656 0.00216 3.07708 D70 -0.02818 0.00003 0.00038 0.00162 0.00200 -0.02618 D71 0.06106 -0.00003 0.00048 -0.00238 -0.00190 0.05916 D72 -3.13562 0.00001 -0.00030 0.00012 -0.00019 -3.13581 D73 -3.07947 -0.00003 0.00191 -0.00509 -0.00318 -3.08265 D74 0.00703 0.00001 0.00112 -0.00259 -0.00147 0.00556 D75 0.00540 -0.00005 0.00175 -0.00551 -0.00377 0.00163 D76 3.13517 -0.00004 0.00086 -0.00326 -0.00241 3.13277 D77 -3.12860 0.00000 0.00028 -0.00099 -0.00071 -3.12931 D78 0.00117 0.00001 -0.00061 0.00125 0.00065 0.00182 D79 -3.02151 -0.00001 0.00286 -0.00834 -0.00548 -3.02699 D80 0.11879 -0.00002 0.00233 -0.00726 -0.00493 0.11385 D81 0.13265 -0.00002 0.00382 -0.01074 -0.00692 0.12573 D82 -3.01023 -0.00003 0.00328 -0.00966 -0.00638 -3.01661 D83 -3.14124 -0.00000 -0.00100 0.00194 0.00094 -3.14031 D84 0.00886 -0.00001 -0.00115 0.00200 0.00085 0.00971 D85 0.00164 0.00000 -0.00047 0.00086 0.00040 0.00203 D86 -3.13144 -0.00000 -0.00062 0.00093 0.00031 -3.13113 D87 3.14004 0.00000 0.00087 -0.00163 -0.00076 3.13928 D88 0.00110 0.00001 0.00115 -0.00215 -0.00101 0.00009 D89 -0.00281 -0.00000 0.00034 -0.00057 -0.00023 -0.00304 D90 3.14143 0.00000 0.00062 -0.00110 -0.00048 3.14095 D91 0.00027 -0.00000 0.00019 -0.00036 -0.00017 0.00010 D92 -3.13902 -0.00000 0.00015 -0.00042 -0.00027 -3.13929 D93 3.13355 0.00000 0.00034 -0.00042 -0.00008 3.13347 D94 -0.00574 0.00000 0.00029 -0.00048 -0.00018 -0.00592 D95 -0.00104 -0.00000 0.00021 -0.00044 -0.00023 -0.00127 D96 3.14099 0.00000 0.00035 -0.00084 -0.00049 3.14051 D97 3.13825 0.00000 0.00025 -0.00038 -0.00013 3.13813 D98 -0.00290 0.00000 0.00039 -0.00078 -0.00038 -0.00328 D99 -0.00012 0.00000 -0.00033 0.00073 0.00040 0.00027 D100 3.14100 0.00000 -0.00031 0.00064 0.00033 3.14133 D101 3.14103 -0.00000 -0.00047 0.00112 0.00065 -3.14150 D102 -0.00103 0.00000 -0.00045 0.00103 0.00059 -0.00044 D103 0.00207 0.00000 0.00005 -0.00021 -0.00016 0.00190 D104 3.14100 -0.00000 -0.00023 0.00031 0.00009 3.14108 D105 -3.13906 -0.00000 0.00003 -0.00013 -0.00010 -3.13916 D106 -0.00013 -0.00000 -0.00025 0.00040 0.00015 0.00003 Item Value Threshold Converged? Maximum Force 0.001591 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.053266 0.001800 NO RMS Displacement 0.007412 0.001200 NO Predicted change in Energy=-1.395272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108537 5.350495 7.707310 2 9 0 -0.402725 7.462837 1.419842 3 9 0 2.917898 10.180801 4.799747 4 8 0 2.666022 5.927943 5.023832 5 1 0 1.731613 5.731950 4.880049 6 7 0 5.309459 6.025074 1.691866 7 7 0 4.963691 8.097394 2.523383 8 7 0 4.771839 7.157402 3.491032 9 7 0 1.857649 7.736977 8.745977 10 7 0 -0.019216 9.111996 16.000702 11 6 0 5.282475 7.369919 1.468531 12 6 0 4.982474 5.929518 2.969102 13 6 0 4.389105 7.532016 4.837907 14 6 0 2.864627 7.330811 5.109508 15 6 0 1.980165 8.116889 4.084173 16 6 0 1.148859 7.425507 3.193448 17 6 0 0.399511 8.154680 2.284522 18 6 0 0.401837 9.546175 2.249127 19 6 0 1.245006 10.237587 3.111890 20 6 0 2.007824 9.509409 3.979809 21 6 0 2.514534 7.849124 6.459543 22 6 0 2.157936 7.132941 7.579772 23 6 0 1.701988 5.513263 9.333973 24 6 0 1.610062 6.867896 9.726576 25 6 0 1.262089 7.334603 11.081160 26 6 0 1.132617 6.438562 12.152813 27 6 0 0.803164 6.894325 13.420659 28 6 0 0.596612 8.264328 13.636720 29 6 0 0.725015 9.169416 12.571868 30 6 0 1.055656 8.704682 11.308989 31 6 0 0.255505 8.738375 14.941915 32 1 0 5.508042 7.820017 0.513542 33 1 0 4.888530 5.023175 3.545533 34 1 0 1.102620 6.345796 3.149713 35 1 0 -0.285797 10.050911 1.574807 36 1 0 2.539366 8.924205 6.590774 37 1 0 1.536088 4.637240 9.942586 38 1 0 1.294649 5.377438 12.012607 39 1 0 0.707489 6.195872 14.242105 40 1 0 0.565240 10.227156 12.738904 41 1 0 1.154759 9.400195 10.486494 42 1 0 4.665298 8.572016 4.982300 43 1 0 4.936885 6.909083 5.545885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092297 0.000000 3 F 5.695687 5.462383 0.000000 4 O 2.800945 4.976128 4.266200 0.000000 5 H 2.877670 4.418642 4.604997 0.965509 0.000000 6 N 6.847374 5.896627 5.713892 4.254314 4.801190 7 N 6.524604 5.515332 3.702389 4.029645 4.647099 8 N 5.304252 5.582046 3.780314 2.880193 3.633767 9 N 2.614779 7.671811 4.761212 4.216685 4.356766 10 N 9.351822 14.678837 11.628860 11.740544 11.754107 11 C 7.285213 5.686168 4.958758 4.643844 5.189415 12 C 5.571840 5.809617 5.068249 3.096428 3.776090 13 C 4.265384 5.886391 3.030177 2.361490 3.210028 14 C 3.352895 4.930178 2.867269 1.419445 1.973001 15 C 4.560322 3.633815 2.377209 2.478879 2.526486 16 C 5.059803 2.356796 3.647100 2.809766 2.460155 17 C 6.339626 1.367443 4.095583 4.195146 3.792213 18 C 7.092835 2.382296 3.638540 5.090886 4.820618 19 C 6.763671 3.643800 2.377110 4.924209 4.864559 20 C 5.585783 4.068494 1.396889 3.788154 3.893061 21 C 2.822216 5.835941 2.890388 2.403155 2.755031 22 C 1.787685 6.679113 4.194704 2.871063 3.071324 23 C 1.684579 8.418083 6.619937 4.436061 4.459388 24 C 2.574572 8.567794 6.079426 4.910638 4.979354 25 C 4.004500 9.804545 7.092158 6.375025 6.422050 26 C 4.679616 10.890504 8.441514 7.309886 7.331520 27 C 6.060508 12.074641 9.465366 8.655105 8.669206 28 C 6.777481 12.283858 9.335595 9.160950 9.185883 29 C 6.337367 11.338072 8.138643 8.440824 8.484897 30 C 5.033013 10.072948 6.929438 7.057391 7.115147 31 C 8.200669 13.598041 10.584541 10.586666 10.604651 32 H 8.330994 5.990503 5.536578 5.656830 6.139041 33 H 5.015564 6.202249 5.661939 2.818424 3.499918 34 H 4.772230 2.550745 4.552484 2.476115 1.940748 35 H 8.089149 2.595344 4.547611 6.132525 5.800688 36 H 3.768775 6.126176 2.220383 3.383627 3.710732 37 H 2.415137 9.185867 7.686954 5.209300 5.183232 38 H 4.381635 10.928707 8.816609 7.143298 7.154719 39 H 6.736553 12.932447 10.484450 9.427842 9.429323 40 H 7.174993 11.691859 8.280541 9.078483 9.128466 41 H 5.003361 9.401239 6.004757 6.646889 6.724656 42 H 4.933650 6.293350 2.382209 3.315110 4.084476 43 H 3.885937 6.770695 3.916270 2.528239 3.478900 6 7 8 9 10 6 N 0.000000 7 N 2.259532 0.000000 8 N 2.192761 1.362621 0.000000 9 N 8.037791 6.964055 6.036792 0.000000 10 N 15.577761 14.404753 13.537595 7.618684 0.000000 11 C 1.363531 1.320438 2.096765 8.051421 15.566848 12 C 1.321886 2.213302 1.350732 6.812028 14.316692 13 C 3.607700 2.450882 1.449446 4.660824 12.105272 14 C 4.400276 3.417859 2.507388 3.795113 11.406458 15 C 4.602502 3.367176 3.010960 4.678862 12.124001 16 C 4.639672 3.931077 3.645055 5.606243 12.970520 17 C 5.384613 4.570785 4.644081 6.637096 13.755922 18 C 6.065760 4.794235 5.132785 6.899394 13.764868 19 C 6.023414 4.330749 4.697855 6.194458 12.999488 20 C 5.317525 3.584985 3.662052 5.087280 12.197077 21 C 5.819752 4.642560 3.792884 2.381565 9.952308 22 C 6.769557 5.862551 4.852925 1.347243 8.920129 23 C 8.466262 7.981264 6.801995 2.305401 7.769086 24 C 8.885519 8.040179 6.997332 1.333482 6.859678 25 C 10.308002 9.355172 8.364197 2.443292 5.385421 26 C 11.271574 10.495464 9.422691 3.717268 4.824958 27 C 12.594716 11.726379 10.696592 4.865661 3.500142 28 C 13.034751 11.941755 11.026912 5.078158 2.585768 29 C 12.217957 10.958451 10.143302 4.239362 3.509142 30 C 10.851922 9.634750 8.793438 2.854589 4.830468 31 C 14.438430 13.296534 12.410458 6.477602 1.155895 32 H 2.156317 2.100647 3.137913 9.005845 16.494602 33 H 2.148736 3.240565 2.138109 6.602694 13.997702 34 H 4.463818 4.285820 3.773377 5.815807 13.193115 35 H 6.894052 5.680946 6.133840 7.834176 14.458875 36 H 6.330693 4.806728 4.208792 2.553262 9.753376 37 H 9.178169 8.875004 7.644858 3.338209 7.690460 38 H 11.093053 10.531164 9.374240 4.068816 5.619436 39 H 13.368463 12.611879 11.533822 5.822826 3.482031 40 H 12.735861 11.324271 10.613294 4.880039 3.496355 41 H 10.295555 8.922802 8.188399 2.507937 5.645154 42 H 4.210560 2.522019 2.058244 4.769218 11.985050 43 H 3.971618 3.247818 2.076372 4.517487 11.777901 11 12 13 14 15 11 C 0.000000 12 C 2.101540 0.000000 13 C 3.489568 2.532296 0.000000 14 C 4.370839 3.321180 1.561500 0.000000 15 C 4.278411 3.878381 2.590982 1.565728 0.000000 16 C 4.479421 4.121277 3.635215 2.573735 1.400882 17 C 5.012487 5.140384 4.777484 3.838764 2.395546 18 C 5.400559 5.880545 5.163034 4.376636 2.810937 19 C 5.217787 5.705131 4.492728 3.881107 2.446048 20 C 4.648363 4.762951 3.211996 2.599350 1.396700 21 C 5.727246 4.686022 2.498855 1.487888 2.449414 22 C 6.867763 5.539361 3.557414 2.576969 3.635790 23 C 8.839244 7.172617 5.613428 4.743555 5.866570 24 C 9.051737 7.610333 5.662439 4.806822 5.790826 25 C 10.419568 9.034435 6.985371 6.182942 7.077106 26 C 11.499680 9.971011 8.081349 7.307812 8.284809 27 C 12.772775 11.297456 9.323585 8.574111 9.489465 28 C 13.069893 11.767973 9.609287 8.872919 9.653347 29 C 12.136422 10.992544 8.713253 7.977796 8.644314 30 C 10.792693 9.626794 7.373054 6.602535 7.307406 31 C 14.445594 13.175059 10.983302 10.269615 11.011415 32 H 1.079570 3.143244 4.476058 5.324459 5.028266 33 H 3.158534 1.078219 2.865997 3.444907 4.280162 34 H 4.620215 3.906299 3.880477 2.813489 2.186337 35 H 6.180992 6.832614 6.232765 5.460606 3.895117 36 H 6.014800 5.296549 2.903836 2.199738 2.692120 37 H 9.659843 7.885242 6.525119 5.690254 6.828335 38 H 11.447720 9.782118 8.105195 7.343928 8.416329 39 H 13.618850 12.059313 10.187174 9.452284 10.416025 40 H 12.547407 11.551220 9.182128 8.478424 9.019956 41 H 10.123425 9.121852 6.771826 6.009824 6.581632 42 H 3.764641 3.337120 1.085695 2.190704 2.867702 43 H 4.117842 2.757070 1.090569 2.159289 3.512490 16 17 18 19 20 16 C 0.000000 17 C 1.385411 0.000000 18 C 2.438650 1.391947 0.000000 19 C 2.814905 2.395392 1.390447 0.000000 20 C 2.387223 2.701104 2.361314 1.365803 0.000000 21 C 3.565375 4.690149 5.007102 4.303863 3.026943 22 C 4.510396 5.672362 6.109285 5.516724 4.316233 23 C 6.455128 7.639915 8.255290 7.825751 6.688033 24 C 6.573081 7.648884 8.034004 7.432506 6.337281 25 C 7.889048 8.876791 9.145266 8.481561 7.464254 26 C 9.013575 10.043191 10.405493 9.807319 8.774627 27 C 10.246828 11.214499 11.488972 10.846351 9.870132 28 C 10.491450 11.354439 11.461167 10.727825 9.838581 29 C 9.548592 10.342395 10.334668 9.534284 8.693944 30 C 8.216263 9.064990 9.122318 8.341348 7.434453 31 C 11.855302 12.671664 12.719309 11.965628 11.128022 32 H 5.132252 5.417144 5.662614 5.547029 5.207742 33 H 4.458733 5.616740 6.501431 6.376002 5.349146 34 H 1.081586 2.124848 3.397731 3.894578 3.393657 35 H 3.401614 2.137529 1.087339 2.177344 3.367188 36 H 3.965025 4.869801 4.879116 3.937382 2.728028 37 H 7.312676 8.503537 9.196383 8.837817 7.714614 38 H 9.055021 10.156279 10.653686 10.141316 9.061327 39 H 11.125629 12.120874 12.455901 11.853526 10.862095 40 H 9.965218 10.659115 10.513127 9.650989 8.906062 41 H 7.555656 8.330310 8.272993 7.422544 6.563276 42 H 4.108506 5.064496 5.157162 4.239217 2.990963 43 H 4.488852 5.725012 6.195927 5.534730 4.218256 21 22 23 24 25 21 C 0.000000 22 C 1.376588 0.000000 23 C 3.791942 2.430733 0.000000 24 C 3.529076 2.231408 1.413371 0.000000 25 C 4.815879 3.619797 2.561923 1.474381 0.000000 26 C 6.026002 4.737736 3.020963 2.509762 1.402887 27 C 7.231705 6.000692 4.406384 3.781274 2.424399 28 C 7.440610 6.356445 5.225308 4.273913 2.799667 29 C 6.504311 5.578666 4.980552 3.765101 2.424293 30 C 5.135896 4.194336 3.808358 2.487002 1.404150 31 C 8.822959 7.771603 6.628927 5.703795 4.229565 32 H 6.657091 7.850279 9.879633 10.048919 11.399048 33 H 4.702478 5.308704 6.625728 7.235789 8.676373 34 H 3.899804 4.621549 6.268766 6.617039 7.994437 35 H 6.045689 7.109570 9.205769 8.954172 10.007248 36 H 1.083345 2.081402 4.456553 3.863323 4.931717 37 H 4.837886 3.492579 1.079513 2.242311 2.940611 38 H 6.199506 4.845315 2.712832 2.747161 2.167752 39 H 8.158855 6.882483 5.054181 4.653629 3.405270 40 H 6.991792 6.223142 5.925077 4.631458 3.405962 41 H 4.524504 3.820450 4.090966 2.682780 2.152165 42 H 2.707509 3.886471 6.088861 5.894628 7.092892 43 H 2.754312 3.450994 5.173247 5.342997 6.657662 26 27 28 29 30 26 C 0.000000 27 C 1.386972 0.000000 28 C 2.413028 1.402231 0.000000 29 C 2.792725 2.429525 1.403418 0.000000 30 C 2.419351 2.792900 2.413082 1.385700 0.000000 31 C 3.719887 2.452483 1.429898 2.454254 3.720152 32 H 12.511010 13.769039 14.019178 13.042294 11.711023 33 H 9.497129 10.849402 11.434933 10.770371 9.408276 34 H 9.003627 10.289941 10.673056 9.843395 8.493547 35 H 11.267438 12.307480 12.225394 11.078543 9.917970 36 H 6.252490 7.333630 7.338603 6.255037 4.950873 37 H 2.879697 4.210535 5.261654 5.302036 4.317633 38 H 1.082541 2.127231 3.385134 3.875094 3.409215 39 H 2.145874 1.082481 2.158076 3.410567 3.875373 40 H 3.875418 3.410155 2.158646 1.082702 2.145482 41 H 3.398290 3.874574 3.394944 2.141663 1.081692 42 H 8.273313 9.430621 9.568064 8.572296 7.285198 43 H 7.638412 8.893814 9.280962 8.497846 7.176453 31 32 33 34 35 31 C 0.000000 32 H 15.382148 0.000000 33 H 12.850882 4.171221 0.000000 34 H 12.062258 5.341391 4.029778 0.000000 35 H 13.442296 6.298550 7.479007 4.258627 0.000000 36 H 8.659799 6.853102 5.478147 4.533578 5.866083 37 H 6.591851 10.715099 7.232572 7.017847 10.131476 38 H 4.577834 12.487889 9.205044 8.917706 11.544991 39 H 2.675508 14.634090 11.544391 11.100440 13.278116 40 H 2.676876 13.404666 11.414478 10.358876 11.197874 41 H 4.593195 10.995809 9.015336 7.947353 9.050790 42 H 10.893479 4.609286 3.835154 4.583351 6.189626 43 H 10.655844 5.145920 2.749617 4.556371 7.274403 36 37 38 39 40 36 H 0.000000 37 H 5.533469 0.000000 38 H 6.597359 2.211600 0.000000 39 H 8.327211 4.647771 2.446477 0.000000 40 H 6.587439 6.325275 4.957752 4.304776 0.000000 41 H 4.161771 4.809052 4.304783 4.957050 2.470779 42 H 2.689016 7.062496 8.425664 10.346705 8.928318 43 H 3.301606 6.004804 7.578279 9.696427 9.047674 41 42 43 41 H 0.000000 42 H 6.580723 0.000000 43 H 6.702218 1.776720 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): 0.3073835 0.0580373 0.0547929 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 2788.9156121332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.53D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.004337 -0.001730 0.000619 Rot= 1.000000 -0.000017 -0.000020 -0.000221 Ang= -0.03 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 2.89D-15 for 3408. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1798 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2951 859. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12954190 A.U. after 14 cycles NFock= 14 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 0.000088098 0.000460340 0.000737471 2 9 -0.000232784 -0.000295347 -0.000201624 3 9 -0.000209672 -0.000138613 -0.000728022 4 8 -0.000093943 -0.000130549 -0.000053629 5 1 0.000029599 -0.000042516 -0.000046441 6 7 0.000222497 -0.000537099 -0.000597675 7 7 0.000035023 0.000385714 0.000177443 8 7 0.000158482 0.000001449 -0.000862500 9 7 0.000172474 0.000074785 -0.000672967 10 7 -0.000117443 0.000447576 0.000165080 11 6 -0.000211844 -0.000137523 0.000661230 12 6 -0.000121468 0.000306350 0.000206205 13 6 -0.000192271 0.000103353 0.000455659 14 6 -0.000271759 -0.000417107 0.000666221 15 6 -0.000131378 0.000295474 -0.000205349 16 6 0.000239987 0.000164768 -0.000176004 17 6 0.000059929 -0.000033004 -0.000221707 18 6 -0.000003294 -0.000142808 0.000133729 19 6 0.000000507 0.000863803 0.000003464 20 6 0.000399501 0.000032021 0.000663465 21 6 0.000306396 -0.000257635 -0.000585406 22 6 -0.000127759 -0.000266637 0.000003046 23 6 -0.000153279 0.000031278 -0.000373706 24 6 0.000025136 -0.000468034 0.000762961 25 6 -0.000089125 0.000326231 0.000064679 26 6 0.000083742 -0.000314561 -0.000132017 27 6 -0.000089414 -0.000037413 0.000523579 28 6 -0.000010456 0.000228377 -0.000287820 29 6 -0.000066946 0.000301597 0.000119180 30 6 0.000118781 -0.000228187 -0.000246866 31 6 0.000189472 -0.000859607 -0.000075386 32 1 -0.000044184 -0.000076616 0.000097299 33 1 0.000047944 0.000143739 -0.000024229 34 1 -0.000083292 0.000150400 0.000147976 35 1 -0.000047533 -0.000151470 -0.000012177 36 1 0.000024190 -0.000089373 0.000075801 37 1 0.000007085 -0.000018218 -0.000105113 38 1 -0.000067817 0.000198565 0.000046637 39 1 0.000013644 0.000072573 -0.000102346 40 1 0.000031904 -0.000127547 -0.000050469 41 1 -0.000037085 0.000018099 0.000066149 42 1 0.000129217 0.000043089 0.000006397 43 1 0.000019140 0.000120284 -0.000022221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863803 RMS 0.000288646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812046 RMS 0.000205092 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= 3.95D-06 DEPred=-1.40D-05 R=-2.83D-01 Trust test=-2.83D-01 RLast= 5.30D-02 DXMaxT set to 1.06D-01 ITU= -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00263 0.00619 0.00790 0.01023 0.01084 Eigenvalues --- 0.01155 0.01451 0.01512 0.01609 0.01688 Eigenvalues --- 0.01732 0.01757 0.01777 0.01972 0.02049 Eigenvalues --- 0.02055 0.02114 0.02115 0.02121 0.02130 Eigenvalues --- 0.02156 0.02157 0.02174 0.02189 0.02192 Eigenvalues --- 0.02202 0.02239 0.02257 0.02287 0.02310 Eigenvalues --- 0.02397 0.02443 0.02481 0.02504 0.03350 Eigenvalues --- 0.03596 0.04763 0.05460 0.06540 0.06848 Eigenvalues --- 0.07725 0.08499 0.09467 0.12414 0.12876 Eigenvalues --- 0.15710 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16042 0.16101 Eigenvalues --- 0.16125 0.17196 0.20254 0.22025 0.22101 Eigenvalues --- 0.22346 0.22578 0.22994 0.23570 0.23701 Eigenvalues --- 0.23800 0.24116 0.24519 0.24869 0.24983 Eigenvalues --- 0.24998 0.25016 0.25185 0.25524 0.25723 Eigenvalues --- 0.26012 0.26171 0.26997 0.28510 0.32558 Eigenvalues --- 0.33543 0.34361 0.34602 0.35153 0.35200 Eigenvalues --- 0.35315 0.35526 0.35545 0.35629 0.35701 Eigenvalues --- 0.35783 0.35901 0.36035 0.36100 0.36553 Eigenvalues --- 0.38520 0.41002 0.41410 0.41463 0.41949 Eigenvalues --- 0.42213 0.42987 0.44025 0.45166 0.45266 Eigenvalues --- 0.45736 0.46229 0.46472 0.46893 0.47833 Eigenvalues --- 0.48489 0.48681 0.49265 0.50841 0.51763 Eigenvalues --- 0.52719 0.53327 0.54199 0.54537 0.55527 Eigenvalues --- 0.59220 0.62955 1.30950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.51426847D-05. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40672 0.18192 0.08213 0.32923 0.00000 Iteration 1 RMS(Cart)= 0.00886026 RMS(Int)= 0.00002550 Iteration 2 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37824 -0.00029 -0.00256 0.00000 -0.00256 3.37567 R2 3.18339 -0.00034 -0.00120 0.00000 -0.00120 3.18219 R3 2.58409 0.00041 0.00144 0.00000 0.00144 2.58553 R4 2.63974 -0.00063 -0.00229 0.00000 -0.00229 2.63744 R5 1.82455 -0.00001 0.00009 0.00000 0.00009 1.82464 R6 2.68236 0.00019 -0.00135 0.00000 -0.00135 2.68101 R7 2.57670 0.00012 0.00009 0.00000 0.00009 2.57679 R8 2.49800 0.00007 0.00076 0.00000 0.00076 2.49876 R9 2.57498 -0.00033 -0.00047 0.00000 -0.00047 2.57451 R10 2.49527 0.00001 0.00011 0.00000 0.00011 2.49537 R11 2.55251 -0.00014 -0.00072 0.00000 -0.00072 2.55179 R12 2.73906 0.00032 0.00134 0.00000 0.00134 2.74040 R13 2.54592 -0.00005 0.00014 0.00000 0.00014 2.54606 R14 2.51992 0.00072 0.00121 0.00000 0.00120 2.52112 R15 2.18432 0.00032 0.00017 0.00000 0.00017 2.18450 R16 2.04009 -0.00013 -0.00015 0.00000 -0.00015 2.03995 R17 2.03754 -0.00014 -0.00024 0.00000 -0.00024 2.03730 R18 2.95081 0.00008 0.00053 0.00000 0.00053 2.95134 R19 2.05167 0.00007 0.00006 0.00000 0.00006 2.05172 R20 2.06088 -0.00007 -0.00014 0.00000 -0.00014 2.06074 R21 2.95880 0.00076 0.00347 0.00000 0.00347 2.96226 R22 2.81170 -0.00030 -0.00237 0.00000 -0.00237 2.80933 R23 2.64728 -0.00005 0.00007 0.00000 0.00007 2.64735 R24 2.63938 0.00039 -0.00017 0.00000 -0.00017 2.63921 R25 2.61805 -0.00007 -0.00038 0.00000 -0.00038 2.61766 R26 2.04390 -0.00015 -0.00049 0.00000 -0.00049 2.04341 R27 2.63040 0.00008 -0.00035 0.00000 -0.00035 2.63005 R28 2.62756 0.00046 0.00123 0.00000 0.00123 2.62879 R29 2.05477 -0.00003 0.00010 0.00000 0.00010 2.05487 R30 2.58099 0.00051 0.00214 0.00000 0.00214 2.58313 R31 2.60137 0.00044 0.00103 0.00000 0.00103 2.60240 R32 2.04722 -0.00008 0.00012 0.00000 0.00012 2.04734 R33 2.67088 -0.00012 -0.00000 0.00000 -0.00000 2.67088 R34 2.03998 -0.00005 -0.00001 0.00000 -0.00001 2.03997 R35 2.78618 0.00011 -0.00009 0.00000 -0.00009 2.78609 R36 2.65107 0.00017 0.00023 0.00000 0.00023 2.65130 R37 2.65346 -0.00016 -0.00059 0.00000 -0.00059 2.65287 R38 2.62100 0.00017 0.00045 0.00000 0.00045 2.62145 R39 2.04571 -0.00021 -0.00037 0.00000 -0.00037 2.04533 R40 2.64983 -0.00011 -0.00026 0.00000 -0.00026 2.64958 R41 2.04559 -0.00013 -0.00024 0.00000 -0.00024 2.04535 R42 2.65208 0.00009 0.00002 0.00000 0.00002 2.65209 R43 2.70212 -0.00007 0.00014 0.00000 0.00014 2.70226 R44 2.61859 0.00012 0.00046 0.00000 0.00046 2.61906 R45 2.04601 -0.00014 -0.00028 0.00000 -0.00028 2.04573 R46 2.04410 -0.00004 -0.00001 0.00000 -0.00001 2.04409 A1 1.55001 0.00042 0.00122 0.00000 0.00122 1.55124 A2 1.92306 0.00009 0.00054 0.00000 0.00054 1.92360 A3 1.79739 -0.00059 -0.00146 0.00000 -0.00146 1.79594 A4 1.79388 -0.00042 -0.00108 0.00000 -0.00108 1.79280 A5 1.90789 0.00025 0.00069 0.00000 0.00069 1.90858 A6 2.11621 -0.00002 0.00043 0.00000 0.00043 2.11664 A7 2.25904 -0.00023 -0.00111 0.00000 -0.00111 2.25793 A8 1.96679 0.00027 0.00049 0.00000 0.00050 1.96729 A9 2.00128 0.00055 0.00140 0.00000 0.00140 2.00268 A10 2.15552 -0.00030 -0.00089 0.00000 -0.00089 2.15463 A11 2.12636 -0.00025 -0.00050 0.00000 -0.00050 2.12586 A12 1.92433 0.00021 0.00045 0.00000 0.00045 1.92478 A13 2.21289 -0.00006 -0.00009 0.00000 -0.00009 2.21280 A14 2.14597 -0.00015 -0.00036 0.00000 -0.00036 2.14561 A15 1.96722 -0.00003 0.00006 0.00000 0.00006 1.96727 A16 1.87967 -0.00006 -0.00128 0.00000 -0.00128 1.87839 A17 1.89967 0.00003 0.00041 0.00000 0.00042 1.90009 A18 1.92694 0.00008 -0.00010 0.00000 -0.00009 1.92684 A19 1.87954 0.00004 0.00124 0.00000 0.00124 1.88078 A20 1.91032 -0.00006 -0.00034 0.00000 -0.00034 1.90999 A21 1.82704 0.00026 0.00115 0.00000 0.00115 1.82819 A22 1.95803 -0.00008 0.00029 0.00000 0.00029 1.95831 A23 1.94564 -0.00004 0.00225 0.00000 0.00225 1.94789 A24 1.95293 -0.00025 -0.00232 0.00000 -0.00232 1.95061 A25 1.92053 -0.00027 -0.00205 0.00000 -0.00205 1.91849 A26 1.86124 0.00037 0.00060 0.00000 0.00060 1.86184 A27 2.09881 -0.00055 -0.00223 0.00000 -0.00223 2.09658 A28 2.13921 0.00068 0.00181 0.00000 0.00181 2.14102 A29 2.04463 -0.00013 0.00039 0.00000 0.00039 2.04501 A30 2.06959 0.00036 0.00031 0.00000 0.00031 2.06990 A31 2.14570 -0.00022 -0.00117 0.00000 -0.00117 2.14453 A32 2.06662 -0.00013 0.00105 0.00000 0.00106 2.06768 A33 2.05543 -0.00004 0.00027 0.00000 0.00027 2.05570 A34 2.08366 0.00023 0.00030 0.00000 0.00030 2.08396 A35 2.14353 -0.00020 -0.00064 0.00000 -0.00064 2.14289 A36 2.07411 0.00024 0.00145 0.00000 0.00145 2.07557 A37 2.07003 -0.00028 -0.00151 0.00000 -0.00151 2.06852 A38 2.13823 0.00004 0.00009 0.00000 0.00009 2.13832 A39 2.05768 -0.00029 -0.00173 0.00000 -0.00173 2.05594 A40 2.03559 0.00028 0.00059 0.00000 0.00059 2.03618 A41 2.07216 -0.00031 -0.00070 0.00000 -0.00070 2.07146 A42 2.17484 0.00002 0.00004 0.00000 0.00004 2.17488 A43 2.23711 0.00062 0.00190 0.00000 0.00190 2.23901 A44 2.03780 -0.00023 -0.00041 0.00000 -0.00041 2.03739 A45 2.00827 -0.00039 -0.00149 0.00000 -0.00149 2.00678 A46 1.95964 -0.00036 -0.00060 0.00000 -0.00059 1.95905 A47 2.19438 0.00053 0.00116 0.00000 0.00116 2.19554 A48 2.12810 -0.00017 -0.00053 0.00000 -0.00053 2.12757 A49 1.95685 -0.00002 -0.00023 0.00000 -0.00022 1.95662 A50 2.09796 -0.00009 -0.00078 0.00000 -0.00078 2.09718 A51 2.22834 0.00010 0.00099 0.00000 0.00099 2.22932 A52 1.99140 -0.00031 -0.00093 0.00000 -0.00092 1.99047 A53 2.10963 0.00012 0.00021 0.00000 0.00021 2.10984 A54 2.18211 0.00019 0.00072 0.00000 0.00072 2.18283 A55 2.11932 -0.00003 -0.00035 0.00000 -0.00035 2.11896 A56 2.08591 -0.00003 0.00000 0.00000 0.00000 2.08591 A57 2.07796 0.00005 0.00035 0.00000 0.00035 2.07831 A58 2.10635 0.00001 -0.00010 0.00000 -0.00010 2.10625 A59 2.10985 0.00002 -0.00007 0.00000 -0.00007 2.10979 A60 2.06695 -0.00003 0.00017 0.00000 0.00017 2.06712 A61 2.09081 -0.00013 -0.00039 0.00000 -0.00039 2.09041 A62 2.09745 0.00006 0.00021 0.00000 0.00021 2.09766 A63 2.09492 0.00008 0.00019 0.00000 0.00019 2.09511 A64 2.09405 0.00015 0.00053 0.00000 0.00053 2.09458 A65 2.09404 -0.00023 -0.00033 0.00000 -0.00033 2.09371 A66 2.09509 0.00008 -0.00020 0.00000 -0.00020 2.09489 A67 2.09098 -0.00005 -0.00026 0.00000 -0.00026 2.09072 A68 2.09380 0.00006 0.00023 0.00000 0.00023 2.09403 A69 2.09840 -0.00001 0.00004 0.00000 0.00004 2.09843 A70 2.10621 -0.00002 -0.00012 0.00000 -0.00012 2.10609 A71 2.08351 0.00007 0.00050 0.00000 0.00050 2.08400 A72 2.09347 -0.00005 -0.00038 0.00000 -0.00038 2.09309 A73 3.13268 0.00081 0.00948 0.00000 0.00948 3.14216 A74 3.14232 -0.00005 -0.00003 0.00000 -0.00003 3.14229 D1 -0.01056 0.00012 -0.00166 0.00000 -0.00166 -0.01223 D2 3.08207 0.00006 -0.00094 0.00000 -0.00094 3.08114 D3 0.00492 -0.00014 0.00158 0.00000 0.00158 0.00650 D4 3.13676 -0.00004 0.00020 0.00000 0.00019 3.13696 D5 -2.80719 0.00003 -0.01765 0.00000 -0.01765 -2.82483 D6 -0.68583 -0.00016 -0.01958 0.00000 -0.01958 -0.70541 D7 1.40029 0.00022 -0.01705 0.00000 -0.01705 1.38324 D8 0.00191 0.00003 -0.00047 0.00000 -0.00047 0.00144 D9 3.13615 0.00001 0.00054 0.00000 0.00054 3.13669 D10 -0.00249 -0.00001 0.00030 0.00000 0.00030 -0.00219 D11 3.14039 0.00002 0.00084 0.00000 0.00084 3.14123 D12 -0.00107 0.00004 -0.00021 0.00000 -0.00021 -0.00128 D13 -3.13350 0.00003 -0.00099 0.00000 -0.00099 -3.13449 D14 -0.00053 -0.00004 0.00043 0.00000 0.00043 -0.00011 D15 -3.13491 -0.00002 -0.00056 0.00000 -0.00056 -3.13547 D16 0.00236 -0.00002 -0.00006 0.00000 -0.00006 0.00229 D17 -3.14047 -0.00004 -0.00058 0.00000 -0.00058 -3.14104 D18 3.13381 -0.00000 0.00081 0.00000 0.00081 3.13461 D19 -0.00902 -0.00003 0.00030 0.00000 0.00030 -0.00872 D20 1.76160 -0.00001 0.00363 0.00000 0.00363 1.76523 D21 -0.36817 -0.00004 0.00460 0.00000 0.00460 -0.36356 D22 -2.43766 0.00005 0.00550 0.00000 0.00550 -2.43216 D23 -1.36880 -0.00002 0.00267 0.00000 0.00267 -1.36613 D24 2.78462 -0.00006 0.00364 0.00000 0.00364 2.78826 D25 0.71513 0.00003 0.00454 0.00000 0.00454 0.71967 D26 0.01356 -0.00008 0.00128 0.00000 0.00128 0.01484 D27 -3.08121 -0.00004 0.00053 0.00000 0.00053 -3.08068 D28 -0.00997 -0.00003 -0.00007 0.00000 -0.00007 -0.01004 D29 -3.14158 0.00001 -0.00024 0.00000 -0.00024 3.14137 D30 1.14024 0.00003 0.00377 0.00000 0.00377 1.14401 D31 -0.98446 0.00011 0.00399 0.00000 0.00399 -0.98048 D32 -3.05035 -0.00001 0.00603 0.00000 0.00603 -3.04432 D33 -3.04008 -0.00002 0.00211 0.00000 0.00211 -3.03797 D34 1.11840 0.00006 0.00233 0.00000 0.00232 1.12073 D35 -0.94748 -0.00006 0.00436 0.00000 0.00436 -0.94312 D36 -0.95533 -0.00002 0.00239 0.00000 0.00239 -0.95294 D37 -3.08003 0.00006 0.00261 0.00000 0.00261 -3.07742 D38 1.13726 -0.00006 0.00465 0.00000 0.00465 1.14192 D39 -0.03250 0.00012 0.00553 0.00000 0.00553 -0.02697 D40 -3.13772 0.00019 0.00631 0.00000 0.00631 -3.13141 D41 2.01505 0.00022 0.00562 0.00000 0.00562 2.02067 D42 -1.09017 0.00029 0.00640 0.00000 0.00640 -1.08377 D43 -2.16732 -0.00002 0.00215 0.00000 0.00216 -2.16516 D44 1.01065 0.00005 0.00294 0.00000 0.00294 1.01359 D45 0.10338 0.00004 0.00239 0.00000 0.00239 0.10577 D46 -3.03799 0.00001 0.00168 0.00000 0.00168 -3.03631 D47 -1.91570 -0.00008 0.00091 0.00000 0.00091 -1.91479 D48 1.22612 -0.00011 0.00019 0.00000 0.00019 1.22631 D49 2.24597 0.00015 0.00452 0.00000 0.00452 2.25049 D50 -0.89540 0.00012 0.00380 0.00000 0.00380 -0.89159 D51 -3.12128 -0.00002 -0.00031 0.00000 -0.00031 -3.12160 D52 -0.03482 0.00010 0.00417 0.00000 0.00417 -0.03065 D53 -0.01414 -0.00007 -0.00102 0.00000 -0.00102 -0.01516 D54 3.07233 0.00004 0.00346 0.00000 0.00347 3.07579 D55 0.05044 0.00027 0.00376 0.00000 0.00376 0.05421 D56 -3.12875 0.00001 0.00168 0.00000 0.00168 -3.12707 D57 -3.05584 0.00035 0.00458 0.00000 0.00458 -3.05126 D58 0.04815 0.00009 0.00249 0.00000 0.00249 0.05065 D59 3.13776 0.00007 0.00081 0.00000 0.00081 3.13857 D60 -0.04007 -0.00001 -0.00141 0.00000 -0.00141 -0.04149 D61 0.04876 -0.00004 -0.00340 0.00000 -0.00340 0.04536 D62 -3.12907 -0.00012 -0.00563 0.00000 -0.00563 -3.13469 D63 -3.11565 0.00001 0.00031 0.00000 0.00031 -3.11534 D64 0.06819 -0.00004 -0.00049 0.00000 -0.00049 0.06770 D65 0.06274 0.00009 0.00257 0.00000 0.00257 0.06531 D66 -3.03660 0.00004 0.00177 0.00000 0.00177 -3.03483 D67 -0.02896 -0.00008 -0.00115 0.00000 -0.00115 -0.03011 D68 3.06865 -0.00004 -0.00035 0.00000 -0.00035 3.06829 D69 3.07708 -0.00027 -0.00349 0.00000 -0.00349 3.07359 D70 -0.02618 -0.00001 -0.00140 0.00000 -0.00140 -0.02758 D71 0.05916 0.00006 0.00044 0.00000 0.00044 0.05960 D72 -3.13581 -0.00001 0.00123 0.00000 0.00123 -3.13458 D73 -3.08265 0.00009 0.00114 0.00000 0.00114 -3.08151 D74 0.00556 0.00002 0.00194 0.00000 0.00194 0.00750 D75 0.00163 0.00013 -0.00124 0.00000 -0.00124 0.00039 D76 3.13277 0.00008 -0.00107 0.00000 -0.00107 3.13170 D77 -3.12931 0.00002 0.00029 0.00000 0.00029 -3.12903 D78 0.00182 -0.00002 0.00046 0.00000 0.00046 0.00228 D79 -3.02699 -0.00003 0.00577 0.00000 0.00577 -3.02122 D80 0.11385 -0.00004 0.00498 0.00000 0.00498 0.11884 D81 0.12573 0.00002 0.00559 0.00000 0.00559 0.13132 D82 -3.01661 0.00001 0.00481 0.00000 0.00481 -3.01181 D83 -3.14031 -0.00002 -0.00112 0.00000 -0.00112 -3.14142 D84 0.00971 -0.00002 -0.00111 0.00000 -0.00111 0.00860 D85 0.00203 -0.00001 -0.00034 0.00000 -0.00034 0.00170 D86 -3.13113 -0.00001 -0.00033 0.00000 -0.00033 -3.13146 D87 3.13928 0.00001 0.00094 0.00000 0.00094 3.14022 D88 0.00009 0.00002 0.00126 0.00000 0.00126 0.00135 D89 -0.00304 0.00000 0.00017 0.00000 0.00017 -0.00287 D90 3.14095 0.00001 0.00050 0.00000 0.00050 3.14145 D91 0.00010 0.00001 0.00015 0.00000 0.00015 0.00025 D92 -3.13929 0.00000 0.00023 0.00000 0.00023 -3.13906 D93 3.13347 0.00001 0.00014 0.00000 0.00014 3.13361 D94 -0.00592 0.00001 0.00022 0.00000 0.00022 -0.00570 D95 -0.00127 0.00000 0.00020 0.00000 0.00020 -0.00107 D96 3.14051 0.00001 0.00048 0.00000 0.00048 3.14099 D97 3.13813 0.00000 0.00012 0.00000 0.00012 3.13825 D98 -0.00328 0.00001 0.00040 0.00000 0.00040 -0.00288 D99 0.00027 -0.00000 -0.00036 0.00000 -0.00036 -0.00009 D100 3.14133 0.00000 -0.00031 0.00000 -0.00031 3.14102 D101 -3.14150 -0.00001 -0.00064 0.00000 -0.00064 3.14104 D102 -0.00044 -0.00001 -0.00059 0.00000 -0.00059 -0.00104 D103 0.00190 0.00000 0.00017 0.00000 0.00017 0.00208 D104 3.14108 -0.00000 -0.00015 0.00000 -0.00015 3.14093 D105 -3.13916 -0.00000 0.00012 0.00000 0.00012 -3.13903 D106 0.00003 -0.00001 -0.00020 0.00000 -0.00020 -0.00018 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.038819 0.001800 NO RMS Displacement 0.008859 0.001200 NO Predicted change in Energy=-1.857519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105720 5.343997 7.711848 2 9 0 -0.405157 7.466308 1.418813 3 9 0 2.930581 10.175640 4.790843 4 8 0 2.661067 5.921752 5.018716 5 1 0 1.724433 5.726439 4.888841 6 7 0 5.308144 6.037774 1.684677 7 7 0 4.968597 8.106247 2.531194 8 7 0 4.770656 7.159686 3.490829 9 7 0 1.855321 7.730825 8.745695 10 7 0 -0.014990 9.129747 15.996300 11 6 0 5.287266 7.384548 1.472275 12 6 0 4.977474 5.935037 2.960823 13 6 0 4.386792 7.524941 4.840715 14 6 0 2.861580 7.323307 5.109467 15 6 0 1.980847 8.115413 4.082758 16 6 0 1.147115 7.426095 3.192643 17 6 0 0.400659 8.156532 2.282663 18 6 0 0.407254 9.547825 2.247052 19 6 0 1.253683 10.238821 3.107999 20 6 0 2.015078 9.507544 3.976343 21 6 0 2.512382 7.840004 6.458970 22 6 0 2.155911 7.124786 7.580524 23 6 0 1.701412 5.508369 9.338251 24 6 0 1.608396 6.863498 9.728877 25 6 0 1.260619 7.332882 11.082535 26 6 0 1.138821 6.439402 12.157380 27 6 0 0.810680 6.897579 13.424957 28 6 0 0.597753 8.267137 13.636715 29 6 0 0.718018 9.169591 12.568670 30 6 0 1.047608 8.702322 11.306182 31 6 0 0.258585 8.743757 14.941561 32 1 0 5.516647 7.840559 0.521095 33 1 0 4.878750 5.025348 3.530910 34 1 0 1.094708 6.346733 3.153878 35 1 0 -0.279974 10.053146 1.572671 36 1 0 2.538047 8.915044 6.590892 37 1 0 1.536384 4.632483 9.947288 38 1 0 1.305839 5.378898 12.019892 39 1 0 0.721099 6.201530 14.248958 40 1 0 0.552986 10.226851 12.732632 41 1 0 1.140279 9.395871 10.481290 42 1 0 4.663514 8.563940 4.991410 43 1 0 4.934415 6.897794 5.544968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.100070 0.000000 3 F 5.705913 5.462437 0.000000 4 O 2.809835 4.974604 4.268504 0.000000 5 H 2.874197 4.427572 4.610833 0.965556 0.000000 6 N 6.860294 5.895184 5.694120 4.258673 4.817321 7 N 6.531866 5.524866 3.679933 4.035403 4.663323 8 N 5.311837 5.583574 3.764557 2.883970 3.645286 9 N 2.613137 7.672218 4.772228 4.220467 4.348565 10 N 9.352083 14.677275 11.633252 11.745632 11.746648 11 C 7.295091 5.693262 4.935286 4.649079 5.207305 12 C 5.582879 5.804765 5.051877 3.098523 3.787221 13 C 4.266523 5.888601 3.024771 2.362209 3.213267 14 C 3.355798 4.930815 2.870903 1.418731 1.972756 15 C 4.568001 3.634688 2.376534 2.480094 2.534307 16 C 5.067274 2.357465 3.646230 2.808850 2.469658 17 C 6.347727 1.368205 4.094908 4.194004 3.801301 18 C 7.100771 2.383004 3.637610 5.090206 4.828768 19 C 6.773529 3.645810 2.376540 4.926322 4.873868 20 C 5.594403 4.070030 1.395675 3.789690 3.900497 21 C 2.822256 5.835654 2.900471 2.403358 2.748331 22 C 1.786330 6.681496 4.205965 2.874949 3.063772 23 C 1.683945 8.425477 6.631229 4.444120 4.454810 24 C 2.573834 8.571753 6.091194 4.917380 4.973160 25 C 4.003922 9.807147 7.103199 6.381414 6.415421 26 C 4.679483 10.897487 8.451967 7.317494 7.326863 27 C 6.060558 12.080944 9.475632 8.662625 8.664398 28 C 6.776634 12.285125 9.345262 9.166679 9.178772 29 C 6.336372 11.334990 8.148752 8.445454 8.476316 30 C 5.031618 10.069673 6.940165 7.061660 7.106070 31 C 8.199941 13.599160 10.593722 10.592379 10.597646 32 H 8.341113 6.001143 5.510996 5.662574 6.158538 33 H 5.027075 6.191843 5.648743 2.816953 3.505029 34 H 4.775219 2.552155 4.550891 2.472187 1.947156 35 H 8.096735 2.594432 4.547450 6.131343 5.808186 36 H 3.767735 6.124678 2.232344 3.383292 3.704881 37 H 2.414039 9.194293 7.698006 5.217082 5.178802 38 H 4.381811 10.939271 8.826532 7.151769 7.151775 39 H 6.736939 12.941435 10.494347 9.436055 9.425720 40 H 7.173668 11.685082 8.290211 9.081981 9.118719 41 H 5.001956 9.393619 6.016179 6.649963 6.714272 42 H 4.930632 6.297592 2.375050 3.315373 4.086579 43 H 3.887309 6.771957 3.915141 2.529370 3.479449 6 7 8 9 10 6 N 0.000000 7 N 2.260633 0.000000 8 N 2.193117 1.362372 0.000000 9 N 8.040297 6.960851 6.036472 0.000000 10 N 15.579429 14.394192 13.534045 7.617501 0.000000 11 C 1.363580 1.320495 2.095711 8.049894 15.559786 12 C 1.322288 2.213326 1.350350 6.814502 14.319726 13 C 3.608480 2.451591 1.450157 4.658283 12.099511 14 C 4.400847 3.420527 2.508253 3.794836 11.404430 15 C 4.597638 3.366613 3.007795 4.680453 12.122076 16 C 4.638486 3.937492 3.645536 5.606318 12.968676 17 C 5.378674 4.574971 4.642224 6.638377 13.754408 18 C 6.054374 4.792153 5.127325 6.901503 13.762082 19 C 6.009433 4.322170 4.690067 6.199647 12.997995 20 C 5.304274 3.574264 3.652584 5.092050 12.196035 21 C 5.818779 4.640183 3.791107 2.381756 9.950463 22 C 6.773417 5.862610 4.854247 1.347316 8.919528 23 C 8.477381 7.984954 6.807309 2.305238 7.771102 24 C 8.892644 8.040026 7.000062 1.334120 6.859436 25 C 10.314043 9.352680 8.365666 2.443942 5.385257 26 C 11.279276 10.493284 9.424338 3.717626 4.827685 27 C 12.601612 11.722766 10.697524 4.866320 3.503728 28 C 13.038752 11.935777 11.026268 5.078503 2.585961 29 C 12.220427 10.952125 10.142524 4.240123 3.505359 30 C 10.854738 9.629635 8.793211 2.855223 4.827941 31 C 14.441792 13.289388 12.409164 6.477990 1.155987 32 H 2.155789 2.100344 3.136783 9.003410 16.484629 33 H 2.148945 3.240285 2.137449 6.607171 14.006453 34 H 4.472923 4.300074 3.779817 5.810565 13.187282 35 H 6.882065 5.679497 6.128646 7.836130 14.455586 36 H 6.326378 4.800299 4.204309 2.551797 9.748118 37 H 9.190852 8.879503 7.650695 3.338453 7.695628 38 H 11.102667 10.530414 9.376624 4.068643 5.623636 39 H 13.376433 12.608536 11.534918 5.823325 3.488479 40 H 12.736451 11.316533 10.611653 4.880767 3.489665 41 H 10.297005 8.917577 8.188206 2.509174 5.640993 42 H 4.210883 2.520956 2.057948 4.761794 11.971473 43 H 3.972550 3.247208 2.077232 4.518784 11.777460 11 12 13 14 15 11 C 0.000000 12 C 2.100673 0.000000 13 C 3.489548 2.531935 0.000000 14 C 4.372284 3.319785 1.561780 0.000000 15 C 4.275651 3.872022 2.590700 1.567562 0.000000 16 C 4.483552 4.116873 3.636127 2.573745 1.400918 17 C 5.013145 5.132463 4.778263 3.839429 2.395626 18 C 5.393938 5.869295 5.162932 4.377855 2.810305 19 C 5.205022 5.693051 4.492640 3.884768 2.446995 20 C 4.635158 4.750777 3.209810 2.602196 1.396612 21 C 5.724906 4.684294 2.496283 1.486631 2.450461 22 C 6.869029 5.542414 3.555771 2.577499 3.639554 23 C 8.846015 7.182355 5.612991 4.745799 5.873242 24 C 9.054118 7.617039 5.661372 4.808414 5.795229 25 C 10.419868 9.040530 6.983564 6.183907 7.080110 26 C 11.501059 9.978292 8.078447 7.309054 8.289604 27 C 12.772767 11.304281 9.320482 8.575245 9.493635 28 C 13.066908 11.772652 9.606107 8.872976 9.654743 29 C 12.132369 10.996182 8.711261 7.977677 8.643884 30 C 10.789668 9.630510 7.371475 6.602383 7.307068 31 C 14.441494 13.179337 10.979741 10.269535 11.012475 32 H 1.079493 3.142291 4.476081 5.326357 5.026218 33 H 3.157640 1.078091 2.864538 3.441139 4.272105 34 H 4.634910 3.909301 3.882191 2.810669 2.185472 35 H 6.174598 6.821038 6.233028 5.461713 3.894440 36 H 6.008399 5.292320 2.900580 2.198390 2.690839 37 H 9.667927 7.896103 6.524434 5.692205 6.835280 38 H 11.451053 9.790655 8.101750 7.345409 8.422722 39 H 13.619583 12.066887 10.183505 9.453590 10.421206 40 H 12.541440 11.553528 9.180454 8.477784 9.017609 41 H 10.119549 9.124630 6.771729 6.009566 6.579311 42 H 3.763554 3.336613 1.085726 2.190907 2.867669 43 H 4.116827 2.758000 1.090494 2.160410 3.513434 16 17 18 19 20 16 C 0.000000 17 C 1.385207 0.000000 18 C 2.437884 1.391764 0.000000 19 C 2.816016 2.396822 1.391096 0.000000 20 C 2.387462 2.701876 2.361603 1.366934 0.000000 21 C 3.564290 4.690533 5.008839 4.309020 3.031738 22 C 4.512422 5.675626 6.113496 5.524012 4.322903 23 C 6.461688 7.647617 8.262999 7.835412 6.696405 24 C 6.576599 7.653540 8.039034 7.440071 6.344133 25 C 7.891259 8.880071 9.148768 8.487506 7.469694 26 C 9.018877 10.050047 10.412112 9.815298 8.781269 27 C 10.251477 11.220686 11.494874 10.853561 9.876174 28 C 10.492273 11.356301 11.463022 10.731805 9.842266 29 C 9.546402 10.340645 10.333220 9.535957 8.696244 30 C 8.213901 9.063129 9.121007 8.343470 7.437131 31 C 11.855918 12.673307 12.720817 11.969070 11.131246 32 H 5.138264 5.419991 5.656817 5.533226 5.194089 33 H 4.450069 5.604975 6.488095 6.363982 5.337520 34 H 1.081328 2.125110 3.397340 3.895603 3.393266 35 H 3.400338 2.136468 1.087392 2.178030 3.367876 36 H 3.962291 4.868737 4.879511 3.941131 2.731376 37 H 7.319906 8.512066 9.204844 8.847983 7.723183 38 H 9.062920 10.166033 10.662823 10.151029 9.069036 39 H 11.132078 12.129177 12.463625 11.861886 10.868797 40 H 9.960352 10.654166 10.508553 9.650113 8.906610 41 H 7.550128 8.324691 8.268197 7.422186 6.564456 42 H 4.110391 5.067072 5.159000 4.240213 2.989141 43 H 4.489563 5.725557 6.196298 5.536160 4.218283 21 22 23 24 25 21 C 0.000000 22 C 1.377132 0.000000 23 C 3.792684 2.430839 0.000000 24 C 3.530305 2.232368 1.413370 0.000000 25 C 4.816787 3.620626 2.562356 1.474333 0.000000 26 C 6.026627 4.738337 3.021725 2.509578 1.403008 27 C 7.232492 6.001556 4.407321 3.781338 2.424640 28 C 7.440986 6.356908 5.225482 4.273499 2.799297 29 C 6.505073 5.579459 4.980684 3.765004 2.424152 30 C 5.136596 4.194936 3.808090 2.486694 1.403837 31 C 8.823306 7.772116 6.629221 5.703458 4.229270 32 H 6.654619 7.851268 9.886221 10.050489 11.398049 33 H 4.700587 5.312331 6.637319 7.244916 8.685771 34 H 3.894007 4.618085 6.270360 6.615251 7.991472 35 H 6.047410 7.113587 9.213313 8.958990 10.010533 36 H 1.083408 2.080967 4.455713 3.862647 4.930509 37 H 4.838298 3.492414 1.079507 2.242837 2.942275 38 H 6.199729 4.845486 2.713750 2.746693 2.167657 39 H 8.159486 6.883248 5.055347 4.653669 3.405478 40 H 6.992504 6.223857 5.924928 4.631260 3.405675 41 H 4.525754 3.821489 4.090731 2.682940 2.152185 42 H 2.702811 3.881076 6.083222 5.888026 7.084985 43 H 2.754887 3.451825 5.174148 5.344967 6.659634 26 27 28 29 30 26 C 0.000000 27 C 1.387211 0.000000 28 C 2.412841 1.402095 0.000000 29 C 2.792877 2.429785 1.403427 0.000000 30 C 2.419435 2.793286 2.413119 1.385946 0.000000 31 C 3.719749 2.452197 1.429974 2.454186 3.720250 32 H 12.511264 13.767534 14.014170 13.035997 11.706111 33 H 9.508029 10.860323 11.443926 10.778105 9.415553 34 H 9.004087 10.289761 10.668870 9.836093 8.485934 35 H 11.274227 12.313563 12.227076 11.076491 9.916070 36 H 6.250794 7.332013 7.336767 6.253889 4.949810 37 H 2.882277 4.213252 5.263422 5.303462 4.318458 38 H 1.082344 2.127389 3.384882 3.875054 3.408990 39 H 2.146107 1.082352 2.157960 3.410684 3.875630 40 H 3.875420 3.410245 2.158668 1.082551 2.145600 41 H 3.398527 3.874955 3.394861 2.141649 1.081686 42 H 8.263671 9.420500 9.558233 8.564381 7.278068 43 H 7.638105 8.893786 9.282139 8.501261 7.180193 31 32 33 34 35 31 C 0.000000 32 H 15.375722 0.000000 33 H 12.859839 4.170289 0.000000 34 H 12.057956 5.358787 4.025815 0.000000 35 H 13.443652 6.293026 7.464978 4.257636 0.000000 36 H 8.657885 6.846094 5.474680 4.526865 5.866776 37 H 6.593793 10.723216 7.245389 7.020267 10.139870 38 H 4.577682 12.490516 9.217022 8.921182 11.554559 39 H 2.675171 14.633452 11.556212 11.102319 13.286285 40 H 2.676865 13.396042 11.421014 10.348976 11.192351 41 H 4.593109 10.989862 9.021387 7.936642 9.045033 42 H 10.883072 4.608126 3.834191 4.585728 6.192220 43 H 10.656778 5.144618 2.750561 4.556790 7.274974 36 37 38 39 40 36 H 0.000000 37 H 5.532545 0.000000 38 H 6.595203 2.214943 0.000000 39 H 8.325290 4.650910 2.446913 0.000000 40 H 6.586522 6.326307 4.957563 4.304732 0.000000 41 H 4.161748 4.809565 4.304739 4.957303 2.470624 42 H 2.683138 7.056630 8.415345 10.335658 8.921224 43 H 3.302398 6.004887 7.576163 9.695167 9.052185 41 42 43 41 H 0.000000 42 H 6.576023 0.000000 43 H 6.708437 1.776472 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): 0.3071818 0.0580045 0.0547828 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 2788.5610987912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.53D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= -0.005337 0.001843 -0.000950 Rot= 1.000000 0.000002 0.000019 0.000230 Ang= 0.03 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 4.66D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 949 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 904 536. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02301 SCF Done: E(RB3LYP) = -1755.12956067 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.000376666 -0.000077514 0.000185216 2 9 0.000084405 -0.000002654 0.000081916 3 9 -0.000106750 -0.000020478 -0.000188380 4 8 -0.000078852 -0.000298735 0.000093727 5 1 0.000039666 0.000010603 -0.000153450 6 7 0.000089355 -0.000123111 -0.000012314 7 7 0.000147471 0.000053931 0.000020915 8 7 -0.000032053 -0.000050595 -0.000039061 9 7 0.000174396 0.000043443 -0.000275899 10 7 -0.000046576 0.000012649 0.000095020 11 6 -0.000177435 0.000041357 0.000052335 12 6 -0.000006603 -0.000001074 -0.000068288 13 6 -0.000082340 0.000069201 -0.000050135 14 6 0.000109455 0.000217898 0.000022377 15 6 -0.000150905 -0.000224007 -0.000099849 16 6 0.000122736 0.000147766 0.000067394 17 6 -0.000142227 -0.000285601 -0.000182740 18 6 0.000061857 0.000374478 0.000084737 19 6 0.000046679 -0.000237153 0.000066140 20 6 0.000032029 0.000424380 0.000078735 21 6 -0.000050731 -0.000040809 -0.000006443 22 6 -0.000331413 0.000122428 0.000075790 23 6 -0.000374880 0.000141219 -0.000049589 24 6 0.000203216 -0.000295292 0.000144012 25 6 0.000008115 0.000036761 0.000033232 26 6 -0.000002013 -0.000104203 0.000005338 27 6 0.000000091 -0.000079998 0.000085991 28 6 -0.000025924 -0.000025326 0.000018781 29 6 -0.000015613 0.000115451 -0.000027425 30 6 0.000001630 0.000051297 0.000021725 31 6 0.000094224 -0.000025238 -0.000171762 32 1 -0.000009546 -0.000020781 0.000039020 33 1 0.000018500 0.000047869 0.000017527 34 1 -0.000027899 0.000022330 0.000016857 35 1 0.000010817 -0.000045465 0.000028302 36 1 0.000031816 -0.000036706 0.000025726 37 1 -0.000002973 0.000016598 -0.000038676 38 1 -0.000024699 0.000064116 0.000021126 39 1 0.000008792 0.000013810 -0.000049533 40 1 0.000016994 -0.000039298 -0.000024307 41 1 -0.000009290 -0.000006483 0.000044457 42 1 0.000063579 -0.000014463 0.000029445 43 1 -0.000043766 0.000027397 -0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424380 RMS 0.000121006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294979 RMS 0.000068397 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.88D-05 DEPred=-1.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 1.7838D-01 1.3111D-01 Trust test= 1.01D+00 RLast= 4.37D-02 DXMaxT set to 1.31D-01 ITU= 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00635 0.00790 0.01029 0.01084 Eigenvalues --- 0.01157 0.01455 0.01512 0.01609 0.01687 Eigenvalues --- 0.01736 0.01757 0.01777 0.01972 0.02049 Eigenvalues --- 0.02055 0.02114 0.02115 0.02121 0.02131 Eigenvalues --- 0.02156 0.02157 0.02173 0.02189 0.02192 Eigenvalues --- 0.02201 0.02238 0.02258 0.02286 0.02310 Eigenvalues --- 0.02398 0.02441 0.02481 0.02504 0.03217 Eigenvalues --- 0.03785 0.04764 0.05454 0.06792 0.07102 Eigenvalues --- 0.07674 0.08582 0.09467 0.12472 0.12892 Eigenvalues --- 0.15751 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16044 0.16088 Eigenvalues --- 0.16131 0.17211 0.20162 0.22036 0.22099 Eigenvalues --- 0.22427 0.22711 0.22989 0.23573 0.23683 Eigenvalues --- 0.23777 0.24074 0.24569 0.24867 0.24982 Eigenvalues --- 0.24998 0.25013 0.25191 0.25413 0.25783 Eigenvalues --- 0.26089 0.26200 0.26985 0.28673 0.32101 Eigenvalues --- 0.33484 0.34597 0.34956 0.35113 0.35170 Eigenvalues --- 0.35359 0.35521 0.35543 0.35593 0.35702 Eigenvalues --- 0.35737 0.36030 0.36047 0.36167 0.36721 Eigenvalues --- 0.38536 0.41004 0.41162 0.41434 0.41969 Eigenvalues --- 0.42200 0.43662 0.43924 0.45165 0.45238 Eigenvalues --- 0.45722 0.46160 0.46457 0.46782 0.47774 Eigenvalues --- 0.48232 0.48641 0.49484 0.50792 0.51604 Eigenvalues --- 0.52725 0.53329 0.54161 0.54289 0.55077 Eigenvalues --- 0.59254 0.62882 1.30836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.03087658D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.26610 0.58992 0.28357 0.86041 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00394320 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37567 0.00007 0.00046 0.00030 0.00077 3.37644 R2 3.18219 -0.00002 0.00028 0.00006 0.00034 3.18254 R3 2.58553 -0.00010 -0.00029 -0.00024 -0.00053 2.58500 R4 2.63744 -0.00019 0.00032 -0.00045 -0.00013 2.63731 R5 1.82464 -0.00002 -0.00000 -0.00009 -0.00009 1.82454 R6 2.68101 0.00029 0.00023 0.00082 0.00105 2.68206 R7 2.57679 0.00007 -0.00002 0.00015 0.00013 2.57692 R8 2.49876 -0.00005 -0.00009 -0.00023 -0.00031 2.49845 R9 2.57451 -0.00004 0.00014 -0.00018 -0.00004 2.57447 R10 2.49537 -0.00002 -0.00002 -0.00005 -0.00007 2.49530 R11 2.55179 0.00001 0.00011 0.00011 0.00022 2.55201 R12 2.74040 0.00001 -0.00022 -0.00004 -0.00026 2.74014 R13 2.54606 -0.00016 -0.00005 -0.00028 -0.00033 2.54573 R14 2.52112 0.00020 -0.00020 0.00048 0.00028 2.52140 R15 2.18450 0.00010 -0.00004 0.00010 0.00006 2.18456 R16 2.03995 -0.00005 0.00005 -0.00018 -0.00013 2.03982 R17 2.03730 -0.00003 0.00006 -0.00015 -0.00008 2.03721 R18 2.95134 -0.00001 -0.00012 0.00003 -0.00009 2.95125 R19 2.05172 0.00001 0.00001 0.00001 0.00001 2.05174 R20 2.06074 -0.00005 0.00003 -0.00009 -0.00006 2.06067 R21 2.96226 0.00014 -0.00067 0.00086 0.00020 2.96246 R22 2.80933 0.00007 0.00037 0.00016 0.00054 2.80986 R23 2.64735 -0.00013 -0.00002 -0.00020 -0.00022 2.64713 R24 2.63921 0.00027 -0.00004 0.00067 0.00063 2.63984 R25 2.61766 -0.00001 0.00008 -0.00001 0.00007 2.61773 R26 2.04341 -0.00002 0.00010 -0.00009 0.00001 2.04342 R27 2.63005 0.00021 0.00007 0.00047 0.00054 2.63059 R28 2.62879 -0.00010 -0.00027 -0.00027 -0.00055 2.62824 R29 2.05487 -0.00005 -0.00001 -0.00015 -0.00016 2.05472 R30 2.58313 -0.00018 -0.00038 -0.00038 -0.00076 2.58237 R31 2.60240 0.00007 -0.00017 0.00022 0.00005 2.60245 R32 2.04734 -0.00003 -0.00001 -0.00009 -0.00010 2.04725 R33 2.67088 -0.00015 -0.00004 -0.00041 -0.00045 2.67043 R34 2.03997 -0.00004 0.00001 -0.00010 -0.00009 2.03988 R35 2.78609 0.00006 -0.00000 0.00023 0.00023 2.78631 R36 2.65130 0.00005 -0.00005 0.00013 0.00008 2.65138 R37 2.65287 0.00005 0.00010 0.00011 0.00021 2.65308 R38 2.62145 -0.00002 -0.00008 -0.00003 -0.00011 2.62134 R39 2.04533 -0.00007 0.00009 -0.00023 -0.00014 2.04519 R40 2.64958 0.00003 0.00005 0.00006 0.00011 2.64968 R41 2.04535 -0.00005 0.00005 -0.00014 -0.00009 2.04526 R42 2.65209 0.00004 -0.00001 0.00010 0.00009 2.65218 R43 2.70226 -0.00008 -0.00002 -0.00019 -0.00021 2.70205 R44 2.61906 -0.00006 -0.00007 -0.00011 -0.00019 2.61887 R45 2.04573 -0.00004 0.00006 -0.00013 -0.00007 2.04565 R46 2.04409 -0.00004 0.00001 -0.00011 -0.00010 2.04399 A1 1.55124 0.00002 -0.00026 0.00012 -0.00013 1.55111 A2 1.92360 0.00000 -0.00011 0.00014 0.00002 1.92363 A3 1.79594 -0.00009 0.00043 -0.00076 -0.00033 1.79561 A4 1.79280 -0.00007 0.00038 -0.00071 -0.00033 1.79247 A5 1.90858 0.00003 -0.00021 0.00026 0.00005 1.90863 A6 2.11664 0.00003 -0.00000 -0.00013 -0.00013 2.11651 A7 2.25793 -0.00006 0.00021 -0.00013 0.00008 2.25801 A8 1.96729 0.00003 -0.00014 0.00031 0.00018 1.96747 A9 2.00268 0.00008 -0.00047 0.00090 0.00043 2.00311 A10 2.15463 -0.00005 0.00026 -0.00046 -0.00020 2.15443 A11 2.12586 -0.00004 0.00020 -0.00044 -0.00024 2.12562 A12 1.92478 0.00004 -0.00013 0.00030 0.00018 1.92495 A13 2.21280 0.00002 0.00006 0.00001 0.00007 2.21287 A14 2.14561 -0.00006 0.00007 -0.00032 -0.00025 2.14536 A15 1.96727 -0.00001 0.00005 -0.00005 0.00000 1.96727 A16 1.87839 0.00002 0.00025 0.00029 0.00054 1.87893 A17 1.90009 -0.00001 -0.00008 -0.00018 -0.00026 1.89983 A18 1.92684 0.00005 0.00001 0.00052 0.00053 1.92737 A19 1.88078 -0.00003 -0.00029 -0.00019 -0.00048 1.88030 A20 1.90999 -0.00002 0.00007 -0.00042 -0.00036 1.90963 A21 1.82819 -0.00003 -0.00014 -0.00020 -0.00035 1.82784 A22 1.95831 -0.00003 -0.00014 0.00051 0.00037 1.95868 A23 1.94789 0.00004 -0.00028 -0.00019 -0.00048 1.94741 A24 1.95061 0.00005 0.00032 0.00013 0.00045 1.95106 A25 1.91849 -0.00002 0.00042 -0.00039 0.00003 1.91852 A26 1.86184 -0.00001 -0.00016 0.00013 -0.00002 1.86182 A27 2.09658 -0.00011 0.00042 -0.00012 0.00030 2.09688 A28 2.14102 0.00015 -0.00044 0.00043 -0.00000 2.14102 A29 2.04501 -0.00004 0.00002 -0.00032 -0.00030 2.04472 A30 2.06990 0.00010 -0.00009 0.00065 0.00057 2.07047 A31 2.14453 -0.00005 0.00017 -0.00008 0.00010 2.14464 A32 2.06768 -0.00006 -0.00014 -0.00054 -0.00068 2.06700 A33 2.05570 -0.00003 -0.00003 -0.00012 -0.00014 2.05556 A34 2.08396 0.00013 -0.00007 0.00057 0.00050 2.08446 A35 2.14289 -0.00010 0.00011 -0.00048 -0.00037 2.14252 A36 2.07557 -0.00002 -0.00033 -0.00022 -0.00054 2.07502 A37 2.06852 -0.00002 0.00032 -0.00012 0.00020 2.06872 A38 2.13832 0.00004 -0.00000 0.00035 0.00035 2.13867 A39 2.05594 0.00012 0.00045 0.00069 0.00114 2.05708 A40 2.03618 0.00014 -0.00011 0.00063 0.00053 2.03671 A41 2.07146 -0.00008 0.00027 -0.00033 -0.00005 2.07141 A42 2.17488 -0.00006 -0.00015 -0.00038 -0.00053 2.17435 A43 2.23901 0.00020 -0.00036 0.00096 0.00060 2.23961 A44 2.03739 -0.00008 0.00010 -0.00037 -0.00028 2.03711 A45 2.00678 -0.00012 0.00026 -0.00058 -0.00032 2.00646 A46 1.95905 -0.00004 0.00014 -0.00030 -0.00015 1.95890 A47 2.19554 0.00014 -0.00025 0.00060 0.00034 2.19588 A48 2.12757 -0.00010 0.00007 -0.00034 -0.00027 2.12730 A49 1.95662 0.00002 0.00002 0.00007 0.00010 1.95672 A50 2.09718 -0.00003 0.00013 -0.00014 -0.00000 2.09717 A51 2.22932 0.00001 -0.00016 0.00010 -0.00006 2.22926 A52 1.99047 -0.00003 0.00020 -0.00016 0.00004 1.99051 A53 2.10984 0.00001 -0.00009 0.00007 -0.00001 2.10982 A54 2.18283 0.00001 -0.00011 0.00008 -0.00003 2.18279 A55 2.11896 -0.00003 0.00007 -0.00011 -0.00004 2.11892 A56 2.08591 0.00001 0.00000 0.00007 0.00007 2.08598 A57 2.07831 0.00002 -0.00007 0.00004 -0.00003 2.07828 A58 2.10625 -0.00001 0.00002 0.00000 0.00003 2.10628 A59 2.10979 0.00002 -0.00000 0.00011 0.00011 2.10989 A60 2.06712 -0.00001 -0.00002 -0.00011 -0.00013 2.06699 A61 2.09041 -0.00003 0.00008 -0.00016 -0.00008 2.09034 A62 2.09766 -0.00000 -0.00003 -0.00004 -0.00007 2.09759 A63 2.09511 0.00004 -0.00005 0.00019 0.00015 2.09526 A64 2.09458 0.00006 -0.00012 0.00023 0.00012 2.09470 A65 2.09371 -0.00002 0.00005 -0.00013 -0.00008 2.09363 A66 2.09489 -0.00004 0.00006 -0.00010 -0.00004 2.09485 A67 2.09072 -0.00004 0.00006 -0.00015 -0.00009 2.09063 A68 2.09403 0.00004 -0.00006 0.00021 0.00015 2.09418 A69 2.09843 -0.00000 -0.00001 -0.00006 -0.00006 2.09837 A70 2.10609 0.00001 0.00002 0.00003 0.00005 2.10614 A71 2.08400 0.00002 -0.00010 0.00014 0.00004 2.08404 A72 2.09309 -0.00003 0.00008 -0.00017 -0.00008 2.09301 A73 3.14216 -0.00004 -0.00058 0.00029 -0.00028 3.14188 A74 3.14229 -0.00005 -0.00012 -0.00150 -0.00162 3.14067 D1 -0.01223 0.00021 0.00160 0.00292 0.00452 -0.00771 D2 3.08114 0.00010 0.00099 0.00168 0.00266 3.08380 D3 0.00650 -0.00021 -0.00156 -0.00325 -0.00481 0.00169 D4 3.13696 -0.00006 -0.00042 -0.00080 -0.00123 3.13572 D5 -2.82483 0.00008 0.00301 0.00524 0.00825 -2.81658 D6 -0.70541 0.00010 0.00322 0.00555 0.00878 -0.69663 D7 1.38324 0.00010 0.00273 0.00593 0.00867 1.39190 D8 0.00144 0.00006 0.00035 0.00051 0.00086 0.00230 D9 3.13669 -0.00001 -0.00019 0.00009 -0.00009 3.13659 D10 -0.00219 -0.00002 -0.00014 -0.00008 -0.00022 -0.00240 D11 3.14123 -0.00001 -0.00028 0.00042 0.00015 3.14138 D12 -0.00128 0.00006 0.00030 0.00061 0.00091 -0.00037 D13 -3.13449 0.00005 0.00037 0.00049 0.00086 -3.13363 D14 -0.00011 -0.00008 -0.00041 -0.00070 -0.00111 -0.00122 D15 -3.13547 -0.00001 0.00012 -0.00029 -0.00017 -3.13564 D16 0.00229 -0.00002 -0.00011 -0.00034 -0.00044 0.00185 D17 -3.14104 -0.00003 0.00003 -0.00082 -0.00079 3.14135 D18 3.13461 -0.00001 -0.00018 -0.00020 -0.00039 3.13423 D19 -0.00872 -0.00002 -0.00005 -0.00069 -0.00074 -0.00946 D20 1.76523 0.00004 -0.00040 -0.00062 -0.00102 1.76421 D21 -0.36356 -0.00003 -0.00061 -0.00145 -0.00206 -0.36562 D22 -2.43216 -0.00001 -0.00078 -0.00101 -0.00179 -2.43395 D23 -1.36613 0.00003 -0.00031 -0.00077 -0.00108 -1.36721 D24 2.78826 -0.00004 -0.00053 -0.00160 -0.00212 2.78614 D25 0.71967 -0.00002 -0.00070 -0.00116 -0.00186 0.71781 D26 0.01484 -0.00014 -0.00118 -0.00174 -0.00292 0.01192 D27 -3.08068 -0.00004 -0.00058 -0.00058 -0.00117 -3.08185 D28 -0.01004 -0.00002 -0.00002 -0.00076 -0.00078 -0.01082 D29 3.14137 0.00003 0.00032 0.00019 0.00051 -3.14131 D30 1.14401 -0.00007 -0.00216 -0.00041 -0.00258 1.14143 D31 -0.98048 -0.00004 -0.00207 -0.00098 -0.00305 -0.98353 D32 -3.04432 -0.00005 -0.00237 -0.00096 -0.00332 -3.04765 D33 -3.03797 -0.00001 -0.00181 0.00029 -0.00152 -3.03949 D34 1.12073 0.00002 -0.00172 -0.00027 -0.00199 1.11873 D35 -0.94312 0.00001 -0.00201 -0.00025 -0.00226 -0.94538 D36 -0.95294 -0.00003 -0.00190 -0.00004 -0.00193 -0.95487 D37 -3.07742 0.00000 -0.00181 -0.00060 -0.00241 -3.07983 D38 1.14192 -0.00001 -0.00210 -0.00058 -0.00268 1.13923 D39 -0.02697 0.00003 -0.00056 0.00006 -0.00049 -0.02746 D40 -3.13141 0.00003 -0.00065 0.00009 -0.00056 -3.13197 D41 2.02067 0.00000 -0.00062 0.00023 -0.00039 2.02028 D42 -1.08377 0.00000 -0.00072 0.00026 -0.00046 -1.08423 D43 -2.16516 0.00000 -0.00001 -0.00010 -0.00011 -2.16527 D44 1.01359 0.00000 -0.00011 -0.00007 -0.00018 1.01341 D45 0.10577 0.00003 0.00011 -0.00023 -0.00012 0.10565 D46 -3.03631 0.00000 0.00011 -0.00095 -0.00084 -3.03715 D47 -1.91479 0.00005 0.00020 0.00037 0.00057 -1.91422 D48 1.22631 0.00003 0.00020 -0.00035 -0.00014 1.22617 D49 2.25049 0.00001 -0.00034 0.00037 0.00002 2.25052 D50 -0.89159 -0.00001 -0.00034 -0.00035 -0.00069 -0.89228 D51 -3.12160 -0.00001 0.00005 -0.00044 -0.00040 -3.12199 D52 -0.03065 0.00001 -0.00083 0.00037 -0.00046 -0.03111 D53 -0.01516 -0.00000 0.00013 -0.00046 -0.00033 -0.01548 D54 3.07579 0.00001 -0.00075 0.00036 -0.00039 3.07540 D55 0.05421 0.00005 -0.00095 0.00283 0.00188 0.05609 D56 -3.12707 0.00001 -0.00019 0.00040 0.00021 -3.12686 D57 -3.05126 0.00005 -0.00105 0.00285 0.00180 -3.04946 D58 0.05065 0.00001 -0.00029 0.00042 0.00013 0.05078 D59 3.13857 0.00000 -0.00026 0.00053 0.00027 3.13884 D60 -0.04149 -0.00001 0.00022 -0.00023 -0.00002 -0.04150 D61 0.04536 -0.00002 0.00056 -0.00026 0.00031 0.04567 D62 -3.13469 -0.00002 0.00103 -0.00102 0.00002 -3.13467 D63 -3.11534 0.00001 0.00005 0.00019 0.00024 -3.11510 D64 0.06770 -0.00000 0.00021 -0.00019 0.00002 0.06773 D65 0.06531 0.00002 -0.00043 0.00097 0.00054 0.06586 D66 -3.03483 0.00001 -0.00027 0.00060 0.00033 -3.03450 D67 -0.03011 -0.00001 0.00027 -0.00100 -0.00073 -0.03083 D68 3.06829 -0.00001 0.00011 -0.00062 -0.00051 3.06779 D69 3.07359 -0.00004 0.00085 -0.00214 -0.00129 3.07230 D70 -0.02758 -0.00000 0.00009 0.00031 0.00040 -0.02718 D71 0.05960 0.00008 0.00028 0.00033 0.00061 0.06021 D72 -3.13458 -0.00004 -0.00038 -0.00102 -0.00140 -3.13598 D73 -3.08151 0.00010 0.00028 0.00104 0.00131 -3.08020 D74 0.00750 -0.00001 -0.00039 -0.00032 -0.00070 0.00680 D75 0.00039 0.00018 0.00129 0.00306 0.00435 0.00474 D76 3.13170 0.00013 0.00092 0.00207 0.00299 3.13469 D77 -3.12903 0.00001 0.00005 0.00039 0.00043 -3.12859 D78 0.00228 -0.00004 -0.00031 -0.00061 -0.00092 0.00136 D79 -3.02122 -0.00005 -0.00106 -0.00250 -0.00356 -3.02478 D80 0.11884 -0.00005 -0.00089 -0.00260 -0.00349 0.11535 D81 0.13132 0.00001 -0.00068 -0.00144 -0.00212 0.12920 D82 -3.01181 0.00001 -0.00050 -0.00154 -0.00204 -3.01385 D83 -3.14142 -0.00000 0.00022 -0.00017 0.00005 -3.14137 D84 0.00860 -0.00000 0.00023 -0.00029 -0.00006 0.00855 D85 0.00170 -0.00000 0.00005 -0.00007 -0.00002 0.00167 D86 -3.13146 -0.00001 0.00006 -0.00019 -0.00013 -3.13159 D87 3.14022 -0.00000 -0.00019 0.00016 -0.00003 3.14019 D88 0.00135 -0.00000 -0.00026 0.00015 -0.00011 0.00124 D89 -0.00287 0.00000 -0.00002 0.00006 0.00004 -0.00283 D90 3.14145 0.00000 -0.00009 0.00005 -0.00004 3.14141 D91 0.00025 0.00000 -0.00002 0.00005 0.00003 0.00028 D92 -3.13906 0.00000 -0.00003 -0.00002 -0.00005 -3.13912 D93 3.13361 0.00001 -0.00003 0.00016 0.00013 3.13374 D94 -0.00570 0.00000 -0.00004 0.00009 0.00005 -0.00565 D95 -0.00107 0.00000 -0.00003 -0.00002 -0.00004 -0.00111 D96 3.14099 0.00000 -0.00007 0.00002 -0.00005 3.14094 D97 3.13825 0.00000 -0.00002 0.00005 0.00003 3.13828 D98 -0.00288 0.00000 -0.00007 0.00010 0.00003 -0.00285 D99 -0.00009 -0.00000 0.00005 0.00001 0.00006 -0.00003 D100 3.14102 0.00000 0.00005 0.00009 0.00014 3.14116 D101 3.14104 -0.00000 0.00010 -0.00003 0.00006 3.14110 D102 -0.00104 0.00000 0.00010 0.00004 0.00014 -0.00089 D103 0.00208 -0.00000 -0.00003 -0.00003 -0.00006 0.00202 D104 3.14093 0.00000 0.00004 -0.00002 0.00002 3.14095 D105 -3.13903 -0.00000 -0.00003 -0.00011 -0.00013 -3.13917 D106 -0.00018 -0.00000 0.00004 -0.00010 -0.00006 -0.00023 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.017969 0.001800 NO RMS Displacement 0.003945 0.001200 NO Predicted change in Energy=-5.107588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.108952 5.343439 7.712446 2 9 0 -0.405798 7.465088 1.418534 3 9 0 2.927275 10.178387 4.789897 4 8 0 2.663059 5.922506 5.017696 5 1 0 1.727791 5.726151 4.880145 6 7 0 5.312298 6.034363 1.688734 7 7 0 4.967623 8.104676 2.529563 8 7 0 4.771783 7.160200 3.491652 9 7 0 1.856331 7.730449 8.745566 10 7 0 -0.015311 9.128923 15.996093 11 6 0 5.287373 7.380553 1.472673 12 6 0 4.981973 5.934538 2.965029 13 6 0 4.386576 7.528240 4.840250 14 6 0 2.861565 7.324900 5.108600 15 6 0 1.979570 8.116353 4.082314 16 6 0 1.146902 7.426739 3.191615 17 6 0 0.398804 8.156333 2.282252 18 6 0 0.402917 9.547957 2.248007 19 6 0 1.248805 10.238794 3.109145 20 6 0 2.011563 9.508944 3.976861 21 6 0 2.511519 7.840376 6.458661 22 6 0 2.156060 7.124654 7.580248 23 6 0 1.699517 5.508146 9.337719 24 6 0 1.608842 6.863066 9.728755 25 6 0 1.261183 7.332564 11.082533 26 6 0 1.134693 6.438497 12.156403 27 6 0 0.806720 6.896640 13.423971 28 6 0 0.598650 8.266852 13.636712 29 6 0 0.723635 9.169972 12.569710 30 6 0 1.052991 8.702679 11.307280 31 6 0 0.259626 8.743420 14.941494 32 1 0 5.515465 7.834452 0.520250 33 1 0 4.886012 5.026382 3.537944 34 1 0 1.096212 6.347341 3.151520 35 1 0 -0.285408 10.052877 1.574580 36 1 0 2.536287 8.915321 6.591101 37 1 0 1.533280 4.632406 9.946550 38 1 0 1.297766 5.377547 12.018205 39 1 0 0.713482 6.200092 14.247082 40 1 0 0.562494 10.227679 12.734412 41 1 0 1.149305 9.396685 10.483260 42 1 0 4.662331 8.567727 4.989377 43 1 0 4.934285 6.903092 5.546161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.102021 0.000000 3 F 5.708561 5.462368 0.000000 4 O 2.811411 4.975079 4.270156 0.000000 5 H 2.883345 4.422540 4.611867 0.965506 0.000000 6 N 6.857398 5.900560 5.698990 4.255933 4.809240 7 N 6.531364 5.524230 3.684075 4.032826 4.656085 8 N 5.310969 5.585528 3.767905 2.882258 3.640096 9 N 2.613230 7.672878 4.773536 4.220958 4.356055 10 N 9.352068 14.677400 11.633530 11.746488 11.755065 11 C 7.292939 5.694056 4.939829 4.645439 5.197935 12 C 5.580467 5.810535 5.055906 3.096926 3.781639 13 C 4.267368 5.888886 3.025785 2.362282 3.212203 14 C 3.357474 4.930710 2.871982 1.419287 1.973229 15 C 4.569864 3.634536 2.377142 2.480940 2.532389 16 C 5.069871 2.357153 3.646340 2.809985 2.465881 17 C 6.350117 1.367924 4.095137 4.195174 3.797504 18 C 7.102719 2.383356 3.637449 5.091494 4.825934 19 C 6.774566 3.645452 2.376098 4.926766 4.871326 20 C 5.596027 4.070138 1.395604 3.790821 3.899484 21 C 2.822894 5.835621 2.902400 2.403658 2.752434 22 C 1.786735 6.681747 4.207864 2.875566 3.070794 23 C 1.684125 8.424694 6.633342 4.445527 4.462991 24 C 2.573884 8.572106 6.092779 4.918344 4.981540 25 C 4.004100 9.807613 7.104354 6.382459 6.424010 26 C 4.679432 10.896277 8.453730 7.318695 7.335062 27 C 6.060508 12.079895 9.477017 8.663740 8.672680 28 C 6.776746 12.285587 9.345727 9.167617 9.187360 29 C 6.336756 11.337151 8.148523 8.446320 8.485142 30 C 5.032134 10.072091 6.940241 7.062617 7.114994 31 C 8.199940 13.599536 10.593886 10.593197 10.606138 32 H 8.338895 6.000392 5.515673 5.658514 6.148178 33 H 5.023849 6.200197 5.652185 2.816775 3.502219 34 H 4.778651 2.551203 4.551262 2.473480 1.942399 35 H 8.098467 2.595283 4.547016 6.132574 5.805195 36 H 3.768073 6.124908 2.234400 3.383581 3.708347 37 H 2.414164 9.192997 7.700144 5.218656 5.186769 38 H 4.381637 10.936773 8.829032 7.153191 7.159493 39 H 6.736665 12.939268 10.496002 9.437133 9.433607 40 H 7.174083 11.688396 8.289146 9.082654 9.127496 41 H 5.002713 9.397801 6.015531 6.650847 6.723270 42 H 4.932634 6.297036 2.375802 3.315884 4.086320 43 H 3.886877 6.772713 3.915046 2.529682 3.479995 6 7 8 9 10 6 N 0.000000 7 N 2.260971 0.000000 8 N 2.193212 1.362352 0.000000 9 N 8.038613 6.961242 6.035616 0.000000 10 N 15.577555 14.395351 13.533410 7.617670 0.000000 11 C 1.363646 1.320458 2.095391 8.049189 15.559722 12 C 1.322123 2.213444 1.350466 6.812455 14.317317 13 C 3.608418 2.451361 1.450019 4.657738 12.099241 14 C 4.400802 3.419790 2.508103 3.795062 11.404754 15 C 4.601194 3.367438 3.009912 4.680816 12.122004 16 C 4.641970 3.936473 3.647030 5.607308 12.969303 17 C 5.384927 4.575799 4.645199 6.639291 13.754521 18 C 6.063015 4.795714 5.131766 6.901741 13.760827 19 C 6.017207 4.326659 4.694191 6.199204 12.996278 20 C 5.310659 3.578398 3.656617 5.091924 12.194858 21 C 5.818785 4.641133 3.791382 2.381447 9.950267 22 C 6.772039 5.862999 4.853853 1.347142 8.919551 23 C 8.475616 7.985830 6.807687 2.305183 7.770753 24 C 8.890685 8.040609 6.999568 1.334266 6.859409 25 C 10.312145 9.353457 8.365136 2.444162 5.385110 26 C 11.277757 10.494930 9.424818 3.718025 4.827434 27 C 12.599982 11.724359 10.697764 4.866661 3.503517 28 C 13.036743 11.936624 11.025515 5.078661 2.585883 29 C 12.218164 10.952208 10.140899 4.240201 3.505399 30 C 10.852559 9.629656 8.791627 2.855339 4.827827 31 C 14.439672 13.290195 12.408265 6.478047 1.156019 32 H 2.155679 2.100117 3.136385 9.003106 16.485353 33 H 2.148796 3.240275 2.137374 6.603808 14.002117 34 H 4.473598 4.296846 3.779716 5.812411 13.189227 35 H 6.891719 5.683468 6.133346 7.836055 14.453604 36 H 6.327666 4.802565 4.205292 2.551075 9.747315 37 H 9.189015 8.880489 7.651363 3.338353 7.695048 38 H 11.101615 10.532778 9.378100 4.069190 5.623218 39 H 13.374927 12.610528 11.535635 5.823639 3.488299 40 H 12.733874 11.315973 10.609249 4.880682 3.489940 41 H 10.294630 8.916846 8.185768 2.509144 5.640865 42 H 4.211251 2.521568 2.058226 4.762733 11.972596 43 H 3.972068 3.247273 2.076901 4.516029 11.775139 11 12 13 14 15 11 C 0.000000 12 C 2.100322 0.000000 13 C 3.489100 2.531963 0.000000 14 C 4.371224 3.320261 1.561735 0.000000 15 C 4.277053 3.875960 2.591143 1.567666 0.000000 16 C 4.483346 4.121380 3.636452 2.573960 1.400802 17 C 5.015511 5.138871 4.779139 3.839884 2.395963 18 C 5.399693 5.876961 5.164157 4.378347 2.810695 19 C 5.211296 5.699468 4.493265 3.884533 2.446596 20 C 4.640252 4.756419 3.210812 2.602573 1.396945 21 C 5.725109 4.684104 2.496502 1.486915 2.450747 22 C 6.868266 5.540975 3.556075 2.578155 3.640077 23 C 8.845200 7.181052 5.615006 4.747252 5.873709 24 C 9.053302 7.614997 5.661780 4.809204 5.795729 25 C 10.419305 9.038398 6.983729 6.184591 7.080500 26 C 11.501057 9.976818 8.080123 7.310221 8.289749 27 C 12.772781 11.302559 9.321725 8.576199 9.493673 28 C 13.066503 11.770218 9.605815 8.873374 9.654850 29 C 12.131527 10.993242 8.709591 7.977669 8.644269 30 C 10.788767 9.627703 7.369842 6.602489 7.307699 31 C 14.441079 13.176726 10.979231 10.269766 11.012412 32 H 1.079426 3.141852 4.475551 5.325015 5.026960 33 H 3.157301 1.078048 2.864389 3.442169 4.276876 34 H 4.631618 3.912075 3.882373 2.811095 2.185429 35 H 6.181228 6.829302 6.234246 5.462105 3.894737 36 H 6.010182 5.292905 2.900524 2.198421 2.691152 37 H 9.667063 7.894978 6.526979 5.693824 6.835666 38 H 11.451517 9.789975 8.104891 7.347128 8.422843 39 H 13.619819 12.065457 10.185484 9.454698 10.421014 40 H 12.540230 11.550052 9.177601 8.477315 9.018016 41 H 10.118254 9.121382 6.768646 6.009251 6.580327 42 H 3.763943 3.336741 1.085732 2.191253 2.867701 43 H 4.116545 2.757283 1.090461 2.159988 3.513573 16 17 18 19 20 16 C 0.000000 17 C 1.385243 0.000000 18 C 2.437924 1.392051 0.000000 19 C 2.815109 2.396434 1.390806 0.000000 20 C 2.387431 2.702267 2.361821 1.366533 0.000000 21 C 3.564669 4.691033 5.009156 4.308842 3.032064 22 C 4.513286 5.676360 6.113812 5.523744 4.323207 23 C 6.462273 7.647507 8.262279 7.834367 6.696459 24 C 6.577638 7.654224 8.038936 7.439383 6.344064 25 C 7.892307 8.880723 9.148412 8.486533 7.469289 26 C 9.019102 10.049445 10.410598 9.813672 8.780743 27 C 10.251723 11.220121 11.493246 10.851778 9.875407 28 C 10.493161 11.356757 11.462206 10.730375 9.841333 29 C 9.548125 10.342377 10.333600 9.535224 8.695442 30 C 8.215891 9.065185 9.121816 8.343107 7.436664 31 C 11.856667 12.673612 12.719765 11.967419 11.130071 32 H 5.136805 5.421115 5.662102 5.539641 5.198983 33 H 4.456748 5.613233 6.496669 6.370430 5.343077 34 H 1.081332 2.124725 3.397195 3.894675 3.393345 35 H 3.400429 2.136779 1.087308 2.177904 3.367921 36 H 3.962672 4.869401 4.879955 3.941219 2.731661 37 H 7.320296 8.511555 9.203691 8.846617 7.723120 38 H 9.062596 10.164574 10.660668 10.149161 9.068691 39 H 11.131750 12.127780 12.461238 11.859652 10.867886 40 H 9.962518 10.656684 10.509623 9.649711 8.905677 41 H 7.553064 8.328160 8.270391 7.422710 6.564245 42 H 4.109992 5.067093 5.159318 4.240271 2.989590 43 H 4.490251 5.726631 6.197292 5.536129 4.218468 21 22 23 24 25 21 C 0.000000 22 C 1.377159 0.000000 23 C 3.793101 2.431097 0.000000 24 C 3.530365 2.232479 1.413131 0.000000 25 C 4.816783 3.620778 2.562229 1.474452 0.000000 26 C 6.027037 4.738691 3.021516 2.509691 1.403051 27 C 7.232739 6.001817 4.407092 3.781421 2.424644 28 C 7.440791 6.356957 5.225295 4.273550 2.799227 29 C 6.504558 5.579418 4.980671 3.765160 2.424195 30 C 5.136144 4.194960 3.808176 2.486943 1.403947 31 C 8.822979 7.772053 6.628920 5.703399 4.229091 32 H 6.654958 7.850669 9.885390 10.049969 11.397923 33 H 4.699720 5.309953 6.635001 7.241505 8.682090 34 H 3.894796 4.619645 6.271944 6.617309 7.993675 35 H 6.047497 7.113600 9.211994 8.958441 10.009656 36 H 1.083356 2.080739 4.455664 3.862225 4.929906 37 H 4.838739 3.492641 1.079459 2.242541 2.941998 38 H 6.200584 4.846082 2.713570 2.746837 2.167698 39 H 8.159838 6.883496 5.054987 4.653652 3.405413 40 H 6.991635 6.223634 5.924891 4.631353 3.405665 41 H 4.524944 3.821408 4.090933 2.683222 2.152264 42 H 2.704409 3.882843 6.086656 5.889938 7.086606 43 H 2.753353 3.450382 5.175472 5.343620 6.657893 26 27 28 29 30 26 C 0.000000 27 C 1.387152 0.000000 28 C 2.412786 1.402153 0.000000 29 C 2.792982 2.429959 1.403474 0.000000 30 C 2.419546 2.793350 2.413011 1.385846 0.000000 31 C 3.719562 2.452098 1.429863 2.454101 3.720027 32 H 12.511592 13.767999 14.014408 13.035903 11.705876 33 H 9.504962 10.856888 11.439722 10.773464 9.411153 34 H 9.005426 10.291199 10.671052 9.839124 8.489164 35 H 11.271886 12.311078 12.225649 11.076578 9.916643 36 H 6.250737 7.331752 7.335911 6.252546 4.948508 37 H 2.881716 4.212731 5.263082 5.303395 4.318493 38 H 1.082269 2.127192 3.384732 3.875083 3.409080 39 H 2.145971 1.082305 2.158063 3.410846 3.875647 40 H 3.875487 3.410418 2.158771 1.082514 2.145441 41 H 3.398602 3.874967 3.394703 2.141464 1.081634 42 H 8.267050 9.423409 9.559311 8.563730 7.277461 43 H 7.638589 8.893634 9.279795 8.496974 7.175894 31 32 33 34 35 31 C 0.000000 32 H 15.376032 0.000000 33 H 12.855379 4.169885 0.000000 34 H 12.060039 5.353960 4.031977 0.000000 35 H 13.441954 6.299457 7.474224 4.257536 0.000000 36 H 8.656893 6.848286 5.474196 4.527588 5.866982 37 H 6.593337 10.722222 7.243360 7.021714 10.137999 38 H 4.577385 12.491131 9.214861 8.921840 11.551383 39 H 2.675203 14.634073 11.553062 11.103137 13.282848 40 H 2.676932 13.395717 11.415836 10.352473 11.193362 41 H 4.592835 10.989336 9.016648 7.940763 9.047296 42 H 10.883901 4.608539 3.833773 4.585307 6.192465 43 H 10.654179 5.144413 2.749055 4.557847 7.275974 36 37 38 39 40 36 H 0.000000 37 H 5.532489 0.000000 38 H 6.595698 2.214149 0.000000 39 H 8.325211 4.650191 2.446601 0.000000 40 H 6.584711 6.326269 4.957555 4.304930 0.000000 41 H 4.159848 4.809766 4.304831 4.957268 2.470341 42 H 2.684474 7.060544 8.420330 10.339449 8.919062 43 H 3.300206 6.007185 7.578846 9.696154 9.046347 41 42 43 41 H 0.000000 42 H 6.573528 0.000000 43 H 6.702166 1.776226 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): 0.3068452 0.0580112 0.0547800 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 2788.2916476628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.52D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.003953 -0.002312 0.001405 Rot= 1.000000 0.000036 -0.000022 -0.000152 Ang= 0.02 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= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2540 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2190 423. Error on total polarization charges = 0.02301 SCF Done: E(RB3LYP) = -1755.12956592 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000040276 0.000083555 0.000020494 2 9 0.000008673 -0.000023817 -0.000022009 3 9 -0.000119386 -0.000093893 -0.000097831 4 8 -0.000034998 -0.000012844 0.000091198 5 1 0.000021958 0.000008198 -0.000024147 6 7 0.000019761 0.000030560 -0.000065806 7 7 0.000001501 -0.000101190 -0.000051642 8 7 0.000033338 -0.000047978 -0.000020545 9 7 0.000029069 0.000053748 -0.000132012 10 7 0.000024113 0.000009041 0.000044824 11 6 0.000015548 0.000115443 -0.000109845 12 6 -0.000060660 0.000026643 0.000158570 13 6 -0.000053034 0.000007504 0.000072253 14 6 -0.000047270 -0.000003739 0.000107630 15 6 -0.000026336 -0.000031394 -0.000008747 16 6 0.000072432 0.000081233 0.000046191 17 6 -0.000055417 -0.000038032 -0.000059959 18 6 0.000025365 0.000012206 0.000033131 19 6 -0.000042351 0.000080981 0.000009268 20 6 0.000203349 0.000071396 0.000101213 21 6 0.000057633 -0.000095316 -0.000172237 22 6 -0.000013111 -0.000074322 0.000096614 23 6 0.000059674 0.000056820 -0.000083236 24 6 -0.000055652 -0.000109873 0.000113523 25 6 -0.000005354 0.000069807 -0.000003550 26 6 0.000012404 -0.000050254 -0.000050208 27 6 -0.000012815 0.000013732 0.000074726 28 6 0.000034803 -0.000036247 -0.000007426 29 6 -0.000013550 0.000055732 0.000039308 30 6 0.000032931 -0.000064161 -0.000043918 31 6 -0.000045809 -0.000013096 -0.000061351 32 1 0.000003837 -0.000004433 -0.000012901 33 1 0.000000791 0.000017190 0.000021884 34 1 -0.000034626 0.000000602 0.000017459 35 1 -0.000024692 -0.000022214 -0.000000750 36 1 0.000005776 0.000022612 0.000016353 37 1 0.000004260 -0.000015015 -0.000024987 38 1 -0.000011845 0.000018275 0.000000170 39 1 0.000003993 0.000009268 -0.000014076 40 1 0.000008459 -0.000020339 -0.000002876 41 1 -0.000004349 0.000004526 0.000007678 42 1 0.000033508 -0.000000049 -0.000003513 43 1 -0.000011642 0.000009135 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203349 RMS 0.000056466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200425 RMS 0.000035948 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.25D-06 DEPred=-5.11D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 2.2050D-01 6.4064D-02 Trust test= 1.03D+00 RLast= 2.14D-02 DXMaxT set to 1.31D-01 ITU= 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00266 0.00552 0.00794 0.01043 0.01082 Eigenvalues --- 0.01174 0.01447 0.01514 0.01609 0.01695 Eigenvalues --- 0.01744 0.01756 0.01778 0.01971 0.02048 Eigenvalues --- 0.02055 0.02106 0.02114 0.02121 0.02126 Eigenvalues --- 0.02135 0.02156 0.02157 0.02188 0.02190 Eigenvalues --- 0.02192 0.02219 0.02261 0.02289 0.02303 Eigenvalues --- 0.02398 0.02453 0.02479 0.02509 0.03243 Eigenvalues --- 0.03936 0.04746 0.05442 0.06897 0.07145 Eigenvalues --- 0.07711 0.08601 0.09447 0.12113 0.12900 Eigenvalues --- 0.15756 0.15903 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16017 0.16060 Eigenvalues --- 0.16134 0.17250 0.20211 0.21994 0.22061 Eigenvalues --- 0.22128 0.22898 0.23116 0.23265 0.23599 Eigenvalues --- 0.23788 0.23950 0.24468 0.24862 0.24914 Eigenvalues --- 0.24997 0.25012 0.25213 0.25446 0.25782 Eigenvalues --- 0.26079 0.26663 0.27048 0.31080 0.31857 Eigenvalues --- 0.33477 0.34594 0.35077 0.35164 0.35269 Eigenvalues --- 0.35481 0.35532 0.35544 0.35565 0.35697 Eigenvalues --- 0.35811 0.36032 0.36062 0.36227 0.37582 Eigenvalues --- 0.39089 0.41006 0.41091 0.41461 0.41930 Eigenvalues --- 0.42195 0.43636 0.43665 0.45049 0.45202 Eigenvalues --- 0.45414 0.46017 0.46419 0.46695 0.47618 Eigenvalues --- 0.48258 0.48776 0.49960 0.51133 0.52106 Eigenvalues --- 0.52774 0.53340 0.54120 0.54252 0.54851 Eigenvalues --- 0.59882 0.64953 1.30665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.90688524D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.41105 2.63481 -1.19871 -0.61819 -0.31286 RFO-DIIS coefs: -0.91610 0.00000 Iteration 1 RMS(Cart)= 0.00405756 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37644 -0.00010 0.00022 -0.00052 -0.00030 3.37614 R2 3.18254 -0.00009 0.00003 -0.00026 -0.00023 3.18231 R3 2.58500 0.00002 -0.00014 0.00010 -0.00004 2.58496 R4 2.63731 -0.00018 -0.00004 -0.00033 -0.00037 2.63694 R5 1.82454 -0.00002 -0.00005 -0.00001 -0.00006 1.82448 R6 2.68206 0.00000 0.00040 -0.00020 0.00020 2.68226 R7 2.57692 0.00003 0.00006 0.00003 0.00010 2.57701 R8 2.49845 0.00015 -0.00016 0.00027 0.00012 2.49857 R9 2.57447 0.00006 -0.00009 0.00012 0.00002 2.57450 R10 2.49530 -0.00001 -0.00003 -0.00000 -0.00003 2.49528 R11 2.55201 -0.00010 0.00009 -0.00023 -0.00014 2.55187 R12 2.74014 0.00007 -0.00008 0.00017 0.00010 2.74023 R13 2.54573 -0.00006 -0.00011 -0.00005 -0.00016 2.54557 R14 2.52140 0.00009 0.00014 0.00010 0.00024 2.52164 R15 2.18456 0.00004 0.00004 0.00000 0.00004 2.18460 R16 2.03982 0.00001 -0.00008 0.00006 -0.00003 2.03979 R17 2.03721 -0.00000 -0.00006 0.00002 -0.00004 2.03717 R18 2.95125 0.00000 0.00001 -0.00007 -0.00006 2.95119 R19 2.05174 0.00001 -0.00001 0.00002 0.00001 2.05174 R20 2.06067 -0.00001 -0.00003 -0.00001 -0.00004 2.06063 R21 2.96246 -0.00000 0.00026 -0.00027 -0.00001 2.96245 R22 2.80986 -0.00020 0.00019 -0.00068 -0.00049 2.80937 R23 2.64713 -0.00006 -0.00008 -0.00009 -0.00017 2.64696 R24 2.63984 0.00002 0.00033 -0.00017 0.00016 2.64000 R25 2.61773 0.00000 0.00000 -0.00001 -0.00000 2.61773 R26 2.04342 0.00000 -0.00002 0.00001 -0.00001 2.04341 R27 2.63059 0.00002 0.00020 -0.00006 0.00014 2.63074 R28 2.62824 0.00005 -0.00013 0.00018 0.00005 2.62830 R29 2.05472 0.00001 -0.00007 0.00005 -0.00002 2.05469 R30 2.58237 0.00007 -0.00024 0.00024 0.00000 2.58237 R31 2.60245 -0.00003 0.00004 -0.00008 -0.00004 2.60241 R32 2.04725 0.00002 -0.00005 0.00011 0.00006 2.04730 R33 2.67043 -0.00002 -0.00015 0.00003 -0.00012 2.67031 R34 2.03988 -0.00000 -0.00004 0.00001 -0.00003 2.03985 R35 2.78631 -0.00002 0.00011 -0.00009 0.00002 2.78633 R36 2.65138 0.00001 0.00005 -0.00001 0.00004 2.65142 R37 2.65308 -0.00004 0.00008 -0.00014 -0.00006 2.65302 R38 2.62134 0.00004 -0.00003 0.00011 0.00008 2.62142 R39 2.04519 -0.00002 -0.00009 -0.00001 -0.00010 2.04509 R40 2.64968 -0.00002 0.00004 -0.00006 -0.00003 2.64966 R41 2.04526 -0.00002 -0.00006 -0.00002 -0.00008 2.04518 R42 2.65218 0.00001 0.00005 -0.00001 0.00003 2.65222 R43 2.70205 -0.00001 -0.00009 0.00000 -0.00009 2.70196 R44 2.61887 0.00003 -0.00007 0.00010 0.00003 2.61890 R45 2.04565 -0.00002 -0.00005 -0.00003 -0.00008 2.04558 R46 2.04399 -0.00000 -0.00005 0.00002 -0.00003 2.04396 A1 1.55111 -0.00000 0.00004 -0.00004 -0.00002 1.55109 A2 1.92363 -0.00000 0.00005 -0.00011 -0.00007 1.92356 A3 1.79561 0.00004 -0.00037 0.00033 -0.00004 1.79556 A4 1.79247 0.00010 -0.00038 0.00044 0.00007 1.79254 A5 1.90863 -0.00002 0.00014 -0.00015 -0.00001 1.90861 A6 2.11651 0.00007 -0.00012 0.00029 0.00017 2.11667 A7 2.25801 -0.00005 -0.00002 -0.00014 -0.00016 2.25786 A8 1.96747 -0.00004 0.00014 -0.00018 -0.00005 1.96742 A9 2.00311 -0.00010 0.00047 -0.00053 -0.00006 2.00306 A10 2.15443 0.00004 -0.00022 0.00019 -0.00003 2.15439 A11 2.12562 0.00006 -0.00024 0.00033 0.00009 2.12571 A12 1.92495 -0.00001 0.00014 -0.00010 0.00004 1.92500 A13 2.21287 0.00003 -0.00002 0.00017 0.00015 2.21302 A14 2.14536 -0.00002 -0.00012 -0.00007 -0.00019 2.14516 A15 1.96727 -0.00001 -0.00006 -0.00008 -0.00014 1.96713 A16 1.87893 -0.00001 0.00016 -0.00022 -0.00006 1.87887 A17 1.89983 0.00001 -0.00008 0.00014 0.00006 1.89989 A18 1.92737 0.00002 0.00023 0.00009 0.00031 1.92768 A19 1.88030 -0.00000 -0.00008 0.00005 -0.00003 1.88027 A20 1.90963 -0.00001 -0.00016 0.00003 -0.00014 1.90949 A21 1.82784 0.00003 -0.00017 0.00036 0.00019 1.82803 A22 1.95868 0.00002 0.00026 -0.00000 0.00025 1.95894 A23 1.94741 -0.00005 -0.00025 -0.00028 -0.00052 1.94689 A24 1.95106 -0.00002 0.00021 -0.00009 0.00012 1.95118 A25 1.91852 0.00001 -0.00011 0.00014 0.00002 1.91854 A26 1.86182 0.00001 0.00008 -0.00013 -0.00007 1.86175 A27 2.09688 -0.00004 0.00002 -0.00005 -0.00003 2.09685 A28 2.14102 0.00003 0.00019 -0.00005 0.00014 2.14116 A29 2.04472 0.00001 -0.00021 0.00011 -0.00009 2.04463 A30 2.07047 0.00005 0.00028 0.00003 0.00031 2.07078 A31 2.14464 -0.00002 0.00004 -0.00001 0.00002 2.14465 A32 2.06700 -0.00003 -0.00029 0.00000 -0.00030 2.06670 A33 2.05556 0.00000 -0.00007 0.00006 -0.00002 2.05555 A34 2.08446 0.00005 0.00024 0.00007 0.00031 2.08477 A35 2.14252 -0.00005 -0.00017 -0.00014 -0.00031 2.14221 A36 2.07502 0.00003 -0.00010 0.00020 0.00009 2.07511 A37 2.06872 -0.00005 -0.00002 -0.00027 -0.00029 2.06842 A38 2.13867 0.00002 0.00013 0.00006 0.00019 2.13886 A39 2.05708 -0.00003 0.00026 -0.00024 0.00003 2.05711 A40 2.03671 -0.00000 0.00025 -0.00017 0.00007 2.03677 A41 2.07141 0.00002 -0.00021 0.00025 0.00003 2.07144 A42 2.17435 -0.00002 -0.00007 -0.00001 -0.00008 2.17427 A43 2.23961 -0.00011 0.00033 -0.00067 -0.00034 2.23927 A44 2.03711 0.00007 -0.00015 0.00037 0.00022 2.03733 A45 2.00646 0.00004 -0.00018 0.00030 0.00013 2.00659 A46 1.95890 0.00006 -0.00012 0.00025 0.00011 1.95901 A47 2.19588 -0.00010 0.00023 -0.00051 -0.00028 2.19560 A48 2.12730 0.00005 -0.00011 0.00031 0.00020 2.12750 A49 1.95672 0.00003 0.00006 0.00010 0.00014 1.95687 A50 2.09717 -0.00004 -0.00002 -0.00021 -0.00023 2.09694 A51 2.22926 0.00001 -0.00001 0.00011 0.00009 2.22936 A52 1.99051 -0.00004 -0.00005 -0.00013 -0.00018 1.99032 A53 2.10982 -0.00001 0.00005 -0.00004 0.00001 2.10983 A54 2.18279 0.00005 -0.00000 0.00017 0.00017 2.18297 A55 2.11892 -0.00002 -0.00003 -0.00002 -0.00005 2.11887 A56 2.08598 0.00000 0.00003 -0.00002 0.00001 2.08599 A57 2.07828 0.00001 0.00001 0.00004 0.00005 2.07833 A58 2.10628 -0.00001 0.00000 -0.00002 -0.00002 2.10626 A59 2.10989 0.00000 0.00006 -0.00002 0.00004 2.10993 A60 2.06699 0.00000 -0.00006 0.00004 -0.00002 2.06697 A61 2.09034 -0.00001 -0.00006 -0.00002 -0.00008 2.09026 A62 2.09759 0.00001 -0.00002 0.00004 0.00002 2.09761 A63 2.09526 0.00001 0.00008 -0.00002 0.00006 2.09532 A64 2.09470 0.00002 0.00009 0.00002 0.00011 2.09481 A65 2.09363 -0.00000 -0.00004 -0.00000 -0.00004 2.09359 A66 2.09485 -0.00001 -0.00005 -0.00002 -0.00007 2.09478 A67 2.09063 -0.00001 -0.00006 -0.00001 -0.00008 2.09056 A68 2.09418 0.00001 0.00009 -0.00001 0.00007 2.09426 A69 2.09837 0.00000 -0.00003 0.00003 0.00000 2.09837 A70 2.10614 0.00000 0.00002 -0.00001 0.00001 2.10615 A71 2.08404 0.00001 0.00005 0.00003 0.00007 2.08411 A72 2.09301 -0.00001 -0.00006 -0.00002 -0.00008 2.09292 A73 3.14188 -0.00001 -0.00064 0.00034 -0.00030 3.14157 A74 3.14067 0.00006 -0.00052 0.00329 0.00277 3.14345 D1 -0.00771 -0.00001 0.00038 0.00009 0.00047 -0.00724 D2 3.08380 0.00001 0.00016 0.00115 0.00131 3.08512 D3 0.00169 0.00001 -0.00052 0.00005 -0.00047 0.00122 D4 3.13572 0.00000 -0.00007 -0.00013 -0.00019 3.13553 D5 -2.81658 0.00002 0.00291 -0.00015 0.00277 -2.81382 D6 -0.69663 0.00002 0.00320 -0.00003 0.00318 -0.69345 D7 1.39190 0.00001 0.00329 -0.00039 0.00290 1.39480 D8 0.00230 0.00000 0.00005 0.00028 0.00032 0.00262 D9 3.13659 -0.00000 0.00008 -0.00003 0.00004 3.13664 D10 -0.00240 -0.00000 0.00001 -0.00032 -0.00031 -0.00271 D11 3.14138 0.00000 0.00023 -0.00010 0.00013 3.14151 D12 -0.00037 -0.00000 0.00008 -0.00009 -0.00001 -0.00038 D13 -3.13363 0.00000 0.00011 0.00028 0.00039 -3.13324 D14 -0.00122 -0.00000 -0.00008 -0.00012 -0.00020 -0.00142 D15 -3.13564 0.00000 -0.00011 0.00018 0.00007 -3.13557 D16 0.00185 0.00000 -0.00006 0.00027 0.00021 0.00206 D17 3.14135 -0.00000 -0.00027 0.00006 -0.00021 3.14114 D18 3.13423 -0.00000 -0.00009 -0.00014 -0.00023 3.13400 D19 -0.00946 -0.00001 -0.00030 -0.00035 -0.00065 -0.01010 D20 1.76421 -0.00001 -0.00055 -0.00085 -0.00140 1.76280 D21 -0.36562 -0.00002 -0.00091 -0.00076 -0.00166 -0.36728 D22 -2.43395 -0.00001 -0.00075 -0.00074 -0.00150 -2.43545 D23 -1.36721 0.00000 -0.00052 -0.00040 -0.00092 -1.36813 D24 2.78614 -0.00002 -0.00087 -0.00030 -0.00118 2.78497 D25 0.71781 -0.00000 -0.00072 -0.00029 -0.00101 0.71680 D26 0.01192 0.00000 -0.00011 -0.00022 -0.00034 0.01158 D27 -3.08185 -0.00001 0.00007 -0.00120 -0.00113 -3.08297 D28 -0.01082 0.00000 -0.00029 0.00026 -0.00002 -0.01084 D29 -3.14131 -0.00000 -0.00011 0.00026 0.00015 -3.14115 D30 1.14143 0.00002 0.00066 0.00018 0.00084 1.14228 D31 -0.98353 -0.00001 0.00034 0.00000 0.00035 -0.98318 D32 -3.04765 -0.00001 0.00021 0.00013 0.00034 -3.04730 D33 -3.03949 0.00002 0.00099 -0.00010 0.00089 -3.03860 D34 1.11873 -0.00001 0.00066 -0.00027 0.00039 1.11913 D35 -0.94538 -0.00002 0.00054 -0.00014 0.00039 -0.94499 D36 -0.95487 0.00002 0.00086 0.00002 0.00088 -0.95399 D37 -3.07983 -0.00001 0.00054 -0.00016 0.00039 -3.07945 D38 1.13923 -0.00002 0.00042 -0.00003 0.00038 1.13962 D39 -0.02746 -0.00002 -0.00051 0.00087 0.00036 -0.02711 D40 -3.13197 -0.00003 -0.00057 0.00037 -0.00020 -3.13217 D41 2.02028 0.00002 -0.00042 0.00127 0.00085 2.02112 D42 -1.08423 0.00001 -0.00048 0.00077 0.00029 -1.08394 D43 -2.16527 0.00002 -0.00040 0.00130 0.00090 -2.16437 D44 1.01341 0.00002 -0.00046 0.00081 0.00035 1.01375 D45 0.10565 -0.00002 -0.00055 -0.00212 -0.00268 0.10297 D46 -3.03715 -0.00001 -0.00074 -0.00126 -0.00200 -3.03914 D47 -1.91422 -0.00004 -0.00013 -0.00249 -0.00262 -1.91684 D48 1.22617 -0.00003 -0.00031 -0.00163 -0.00194 1.22423 D49 2.25052 -0.00002 -0.00035 -0.00239 -0.00274 2.24778 D50 -0.89228 -0.00001 -0.00054 -0.00152 -0.00205 -0.89433 D51 -3.12199 -0.00001 -0.00017 -0.00036 -0.00053 -3.12252 D52 -0.03111 0.00000 0.00005 0.00011 0.00015 -0.03095 D53 -0.01548 -0.00000 -0.00011 0.00011 0.00000 -0.01548 D54 3.07540 0.00001 0.00011 0.00058 0.00068 3.07608 D55 0.05609 -0.00000 0.00121 -0.00054 0.00067 0.05676 D56 -3.12686 0.00003 0.00003 0.00129 0.00132 -3.12554 D57 -3.04946 -0.00001 0.00115 -0.00102 0.00013 -3.04933 D58 0.05078 0.00002 -0.00003 0.00081 0.00078 0.05156 D59 3.13884 -0.00001 0.00026 -0.00048 -0.00022 3.13862 D60 -0.04150 -0.00001 -0.00002 -0.00069 -0.00071 -0.04221 D61 0.04567 -0.00002 0.00005 -0.00092 -0.00087 0.04479 D62 -3.13467 -0.00003 -0.00022 -0.00114 -0.00137 -3.13604 D63 -3.11510 0.00001 -0.00000 0.00018 0.00017 -3.11493 D64 0.06773 0.00001 -0.00014 0.00057 0.00043 0.06816 D65 0.06586 0.00001 0.00028 0.00040 0.00068 0.06654 D66 -3.03450 0.00002 0.00015 0.00079 0.00094 -3.03356 D67 -0.03083 0.00000 -0.00041 0.00048 0.00007 -0.03076 D68 3.06779 0.00000 -0.00028 0.00006 -0.00021 3.06757 D69 3.07230 0.00000 -0.00090 0.00075 -0.00016 3.07214 D70 -0.02718 -0.00002 0.00029 -0.00111 -0.00082 -0.02799 D71 0.06021 -0.00002 -0.00013 -0.00046 -0.00059 0.05962 D72 -3.13598 0.00000 -0.00036 0.00069 0.00033 -3.13565 D73 -3.08020 -0.00003 0.00005 -0.00131 -0.00126 -3.08146 D74 0.00680 -0.00001 -0.00018 -0.00016 -0.00034 0.00645 D75 0.00474 -0.00001 0.00058 -0.00019 0.00039 0.00513 D76 3.13469 -0.00001 0.00039 -0.00018 0.00021 3.13489 D77 -3.12859 -0.00000 0.00008 0.00001 0.00009 -3.12850 D78 0.00136 0.00000 -0.00011 0.00001 -0.00009 0.00126 D79 -3.02478 -0.00001 -0.00122 -0.00103 -0.00226 -3.02704 D80 0.11535 -0.00001 -0.00126 -0.00100 -0.00225 0.11310 D81 0.12920 -0.00002 -0.00102 -0.00104 -0.00206 0.12715 D82 -3.01385 -0.00002 -0.00106 -0.00100 -0.00205 -3.01590 D83 -3.14137 -0.00000 -0.00004 0.00002 -0.00002 -3.14140 D84 0.00855 -0.00001 -0.00010 -0.00016 -0.00025 0.00829 D85 0.00167 -0.00000 -0.00001 -0.00002 -0.00003 0.00164 D86 -3.13159 -0.00000 -0.00006 -0.00020 -0.00026 -3.13185 D87 3.14019 0.00000 0.00004 -0.00003 0.00002 3.14020 D88 0.00124 0.00000 0.00003 0.00003 0.00006 0.00130 D89 -0.00283 0.00000 0.00001 0.00001 0.00002 -0.00281 D90 3.14141 0.00000 0.00000 0.00007 0.00007 3.14147 D91 0.00028 0.00000 0.00001 0.00004 0.00005 0.00033 D92 -3.13912 -0.00000 -0.00003 -0.00005 -0.00008 -3.13919 D93 3.13374 0.00000 0.00007 0.00021 0.00028 3.13402 D94 -0.00565 0.00000 0.00003 0.00012 0.00015 -0.00550 D95 -0.00111 -0.00000 -0.00002 -0.00005 -0.00007 -0.00118 D96 3.14094 -0.00000 -0.00002 -0.00016 -0.00018 3.14076 D97 3.13828 0.00000 0.00002 0.00004 0.00006 3.13834 D98 -0.00285 -0.00000 0.00002 -0.00007 -0.00005 -0.00290 D99 -0.00003 0.00000 0.00003 0.00003 0.00006 0.00003 D100 3.14116 0.00000 0.00005 0.00001 0.00007 3.14122 D101 3.14110 0.00000 0.00002 0.00015 0.00017 3.14128 D102 -0.00089 0.00000 0.00005 0.00013 0.00018 -0.00072 D103 0.00202 -0.00000 -0.00002 -0.00002 -0.00004 0.00198 D104 3.14095 -0.00000 -0.00001 -0.00007 -0.00008 3.14087 D105 -3.13917 -0.00000 -0.00005 0.00000 -0.00004 -3.13921 D106 -0.00023 -0.00000 -0.00004 -0.00005 -0.00009 -0.00032 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020250 0.001800 NO RMS Displacement 0.004058 0.001200 NO Predicted change in Energy=-8.935079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.107534 5.344809 7.710990 2 9 0 -0.408130 7.460481 1.423596 3 9 0 2.928294 10.179022 4.787375 4 8 0 2.666498 5.922844 5.019950 5 1 0 1.731605 5.725983 4.880821 6 7 0 5.312745 6.035359 1.687700 7 7 0 4.965904 8.105698 2.527546 8 7 0 4.773052 7.161608 3.490634 9 7 0 1.858819 7.731434 8.745671 10 7 0 -0.014459 9.128027 15.996170 11 6 0 5.285131 7.381388 1.470646 12 6 0 4.984316 5.935968 2.964583 13 6 0 4.388906 7.529776 4.839555 14 6 0 2.864274 7.325554 5.109198 15 6 0 1.980792 8.115761 4.083240 16 6 0 1.147174 7.425065 3.194416 17 6 0 0.397093 8.153201 2.285520 18 6 0 0.399742 9.544890 2.250770 19 6 0 1.246525 10.237011 3.110043 20 6 0 2.011765 9.508371 3.976591 21 6 0 2.514956 7.841449 6.459002 22 6 0 2.158167 7.125873 7.580232 23 6 0 1.696527 5.509068 9.335785 24 6 0 1.608519 6.863744 9.728052 25 6 0 1.260555 7.332936 11.081869 26 6 0 1.128528 6.437937 12.154323 27 6 0 0.800368 6.895770 13.422004 28 6 0 0.597667 8.266558 13.636125 29 6 0 0.728230 9.170624 12.570569 30 6 0 1.057731 8.703584 11.308063 31 6 0 0.258274 8.742802 14.940875 32 1 0 5.511084 7.834926 0.517556 33 1 0 4.890811 5.028216 3.538500 34 1 0 1.096554 6.345620 3.155615 35 1 0 -0.290627 10.048594 1.578544 36 1 0 2.540821 8.916384 6.591558 37 1 0 1.527786 4.633060 9.943510 38 1 0 1.287149 5.376521 12.014950 39 1 0 0.702767 6.198551 14.243987 40 1 0 0.571289 10.228747 12.736384 41 1 0 1.158256 9.398301 10.485165 42 1 0 4.664467 8.569389 4.988189 43 1 0 4.937539 6.905095 5.545128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094784 0.000000 3 F 5.708834 5.462343 0.000000 4 O 2.808605 4.975080 4.270559 0.000000 5 H 2.880360 4.420334 4.611980 0.965472 0.000000 6 N 6.857862 5.901621 5.697678 4.256663 4.807941 7 N 6.531530 5.524061 3.682031 4.032890 4.654207 8 N 5.311982 5.586288 3.766889 2.882866 3.639236 9 N 2.613121 7.669762 4.775203 4.219518 4.356040 10 N 9.351994 14.672954 11.636214 11.744706 11.754728 11 C 7.292919 5.694004 4.937826 4.645659 5.195884 12 C 5.581552 5.811820 5.055027 3.097900 3.781030 13 C 4.268943 5.889408 3.025659 2.362511 3.211949 14 C 3.356386 4.930568 2.872272 1.419393 1.973252 15 C 4.566706 3.634563 2.377101 2.481230 2.531654 16 C 5.064503 2.357123 3.646120 2.810264 2.464224 17 C 6.344163 1.367902 4.095145 4.195450 3.795774 18 C 7.097269 2.383618 3.637315 5.091734 4.824425 19 C 6.770797 3.645696 2.375953 4.927078 4.870352 20 C 5.593760 4.070322 1.395410 3.791210 3.899049 21 C 2.822531 5.834799 2.903348 2.403098 2.753088 22 C 1.786575 6.678473 4.208903 2.874147 3.070581 23 C 1.684003 8.416670 6.634286 4.442802 4.460380 24 C 2.573853 8.566619 6.094519 4.916385 4.980493 25 C 4.004103 9.802194 7.106491 6.380587 6.423175 26 C 4.679379 10.888316 8.456170 7.316417 7.333104 27 C 6.060515 12.072330 9.479696 8.661613 8.671068 28 C 6.776691 12.280360 9.348247 9.165780 9.186713 29 C 6.336785 11.334501 8.150783 8.444927 8.485549 30 C 5.032136 10.069595 6.942284 7.061233 7.115452 31 C 8.199839 13.594311 10.596476 10.591339 10.605499 32 H 8.338485 5.999851 5.513343 5.658559 6.145745 33 H 5.025588 6.202218 5.651722 2.818266 3.502754 34 H 4.772331 2.550859 4.551141 2.473703 1.939993 35 H 8.092197 2.595408 4.546983 6.132672 5.803397 36 H 3.767892 6.125666 2.235949 3.383345 3.709462 37 H 2.413885 9.183192 7.700964 5.215520 5.183324 38 H 4.381565 10.926740 8.831490 7.150601 7.156498 39 H 6.736638 12.930158 10.498792 9.434782 9.431368 40 H 7.174084 11.687674 8.291242 9.081522 9.128587 41 H 5.002797 9.397912 6.017256 6.649975 6.724829 42 H 4.934518 6.298194 2.376035 3.316186 4.086340 43 H 3.890293 6.772861 3.915335 2.529477 3.479888 6 7 8 9 10 6 N 0.000000 7 N 2.260961 0.000000 8 N 2.193235 1.362364 0.000000 9 N 8.038733 6.961259 6.035964 0.000000 10 N 15.578062 14.396284 13.534234 7.617702 0.000000 11 C 1.363697 1.320443 2.095443 8.049107 15.560438 12 C 1.322186 2.213384 1.350391 6.812738 14.317794 13 C 3.608456 2.451530 1.450070 4.658298 12.100169 14 C 4.400712 3.419123 2.508000 3.794682 11.404480 15 C 4.600935 3.366182 3.009702 4.679833 12.121204 16 C 4.642570 3.935820 3.647485 5.605063 12.966664 17 C 5.385748 4.575464 4.645920 6.636873 13.751421 18 C 6.063947 4.795593 5.132556 6.899367 13.757956 19 C 6.017565 4.326150 4.694608 6.197832 12.995084 20 C 5.310113 3.576893 3.656249 5.091662 12.195102 21 C 5.818497 4.640401 3.791093 2.381485 9.950417 22 C 6.772187 5.862856 4.854246 1.347057 8.919470 23 C 8.476274 7.986453 6.808941 2.305100 7.770782 24 C 8.891276 8.041255 7.000598 1.334395 6.859324 25 C 10.312825 9.354315 8.366231 2.444287 5.385013 26 C 11.279182 10.496748 9.426864 3.718249 4.827296 27 C 12.601419 11.726245 10.699766 4.866903 3.503319 28 C 13.037449 11.937667 11.026592 5.078721 2.585853 29 C 12.218204 10.952363 10.141102 4.240206 3.505445 30 C 10.852464 9.629578 8.791672 2.855289 4.827845 31 C 14.440381 13.291291 12.409328 6.478053 1.156040 32 H 2.155694 2.100143 3.136438 9.002868 16.486092 33 H 2.148913 3.240149 2.137176 6.604164 14.002273 34 H 4.475187 4.297001 3.780835 5.809497 13.185446 35 H 6.893166 5.683886 6.134461 7.833074 14.449624 36 H 6.327060 4.801503 4.204499 2.551359 9.747870 37 H 9.189710 8.881238 7.652772 3.338312 7.695319 38 H 11.103675 10.535297 9.380939 4.069473 5.622996 39 H 13.376804 12.612951 11.538167 5.823888 3.488035 40 H 12.733394 11.315491 10.608772 4.880584 3.490113 41 H 10.293909 8.915868 8.184925 2.508999 5.640876 42 H 4.211271 2.522031 2.058229 4.763664 11.974141 43 H 3.972024 3.247776 2.076969 4.517170 11.776586 11 12 13 14 15 11 C 0.000000 12 C 2.100376 0.000000 13 C 3.489239 2.531848 0.000000 14 C 4.370667 3.320377 1.561703 0.000000 15 C 4.275934 3.876087 2.591216 1.567660 0.000000 16 C 4.482854 4.122364 3.636794 2.573854 1.400710 17 C 5.015240 5.140026 4.779783 3.839941 2.396102 18 C 5.399663 5.878109 5.164873 4.378354 2.810707 19 C 5.210810 5.700106 4.493872 3.884626 2.446622 20 C 4.638830 4.756288 3.210972 2.602741 1.397030 21 C 5.724441 4.683968 2.496285 1.486654 2.450474 22 C 6.868059 5.541408 3.556774 2.577686 3.638721 23 C 8.845568 7.182201 5.616783 4.746292 5.870680 24 C 9.053739 7.615858 5.663175 4.808742 5.793966 25 C 10.419940 9.039261 6.985113 6.184234 7.079008 26 C 11.502539 9.978497 8.082575 7.309888 8.287571 27 C 12.774345 11.304171 9.324055 8.575964 9.491801 28 C 13.067315 11.770987 9.607080 8.873076 9.653672 29 C 12.131571 10.993281 8.709851 7.977407 8.643864 30 C 10.788600 9.627639 7.369950 6.602158 7.307232 31 C 14.441947 13.177457 10.980448 10.269455 11.011289 32 H 1.079413 3.141889 4.475721 5.324307 5.025529 33 H 3.157361 1.078025 2.863992 3.442631 4.277603 34 H 4.632074 3.913949 3.882970 2.810977 2.185353 35 H 6.181804 6.830799 6.235115 5.462038 3.894700 36 H 6.009258 5.292304 2.899588 2.198351 2.691892 37 H 9.667491 7.896239 6.528961 5.692652 6.832070 38 H 11.453633 9.792403 8.108249 7.346799 8.420012 39 H 13.621872 12.067542 10.188382 9.454449 10.418724 40 H 12.539721 11.549495 9.177067 8.477043 9.018220 41 H 10.117341 9.120616 6.767673 6.008976 6.580738 42 H 3.764264 3.336494 1.085736 2.191453 2.868244 43 H 4.116926 2.756920 1.090439 2.159918 3.513571 16 17 18 19 20 16 C 0.000000 17 C 1.385243 0.000000 18 C 2.437782 1.392126 0.000000 19 C 2.814965 2.396588 1.390835 0.000000 20 C 2.387358 2.702475 2.361865 1.366534 0.000000 21 C 3.563948 4.690468 5.008498 4.308499 3.032193 22 C 4.510765 5.673690 6.111208 5.522034 4.322494 23 C 6.456721 7.641087 8.256327 7.830441 6.694383 24 C 6.573912 7.649938 8.034889 7.436936 6.343183 25 C 7.888805 8.876607 9.144509 8.484330 7.468722 26 C 9.014139 10.043426 10.405030 9.810499 8.779691 27 C 10.247145 11.214502 11.488029 10.848940 9.874664 28 C 10.489964 11.352943 11.458604 10.728565 9.841157 29 C 9.546451 10.340553 10.331807 9.534536 8.695861 30 C 8.214249 9.063424 9.120050 8.342337 7.436959 31 C 11.853518 12.669843 12.716215 11.965697 11.129976 32 H 5.135882 5.420323 5.661610 5.538724 5.197170 33 H 4.458486 5.615068 6.498330 6.371494 5.343465 34 H 1.081328 2.124538 3.397002 3.894546 3.393318 35 H 3.400179 2.136653 1.087297 2.178032 3.368008 36 H 3.963187 4.870316 4.880745 3.942107 2.732837 37 H 7.313715 8.503803 9.196565 8.841925 7.720558 38 H 9.056376 10.156966 10.653732 10.145116 9.067109 39 H 11.126313 12.121016 12.455001 11.856203 10.866821 40 H 9.961999 10.656397 10.509290 9.649998 8.906620 41 H 7.553066 8.328495 8.270556 7.423184 6.565221 42 H 4.110773 5.068345 5.160712 4.241548 2.990292 43 H 4.490332 5.726994 6.197815 5.536685 4.218709 21 22 23 24 25 21 C 0.000000 22 C 1.377136 0.000000 23 C 3.792850 2.430872 0.000000 24 C 3.530471 2.232478 1.413070 0.000000 25 C 4.816949 3.620779 2.562298 1.474462 0.000000 26 C 6.027331 4.738748 3.021519 2.509680 1.403073 27 C 7.233085 6.001906 4.407179 3.781456 2.424690 28 C 7.440955 6.356899 5.225339 4.273493 2.799160 29 C 6.504640 5.579354 4.980805 3.765170 2.424190 30 C 5.136164 4.194861 3.808263 2.486928 1.403915 31 C 8.823108 7.771945 6.628924 5.703292 4.228974 32 H 6.654142 7.850236 9.885425 10.050197 11.398408 33 H 4.699819 5.310659 6.636504 7.242455 8.682908 34 H 3.893807 4.616606 6.265324 6.612677 7.989192 35 H 6.046623 7.110495 9.204937 8.953463 10.004706 36 H 1.083385 2.080824 4.455717 3.862656 4.930444 37 H 4.838395 3.492361 1.079441 2.242519 2.942210 38 H 6.200963 4.846198 2.713500 2.746819 2.167696 39 H 8.160217 6.883586 5.055036 4.653658 3.405430 40 H 6.991606 6.223497 5.924998 4.631322 3.405618 41 H 4.524866 3.821307 4.091081 2.683269 2.152267 42 H 2.704364 3.883808 6.088992 5.891888 7.088608 43 H 2.753331 3.451854 5.179009 5.346114 6.660237 26 27 28 29 30 26 C 0.000000 27 C 1.387197 0.000000 28 C 2.412758 1.402139 0.000000 29 C 2.793040 2.430042 1.403493 0.000000 30 C 2.419571 2.793416 2.412990 1.385863 0.000000 31 C 3.719491 2.452012 1.429815 2.454026 3.719945 32 H 12.512903 13.769446 14.015165 13.035909 11.705639 33 H 9.506550 10.858321 11.440278 10.773342 9.411001 34 H 8.999239 10.285385 10.666770 9.836548 8.486691 35 H 11.264899 12.304394 12.220883 11.074001 9.914165 36 H 6.251530 7.332602 7.336488 6.252896 4.948764 37 H 2.881785 4.212946 5.263348 5.303792 4.318810 38 H 1.082215 2.127175 3.384657 3.875090 3.409057 39 H 2.145990 1.082265 2.158054 3.410894 3.875672 40 H 3.875506 3.410467 2.158800 1.082474 2.145425 41 H 3.398636 3.875019 3.394651 2.141418 1.081619 42 H 8.270395 9.426638 9.561243 8.564341 7.277868 43 H 7.642530 8.897272 9.281827 8.497513 7.176273 31 32 33 34 35 31 C 0.000000 32 H 15.376879 0.000000 33 H 12.855843 4.169948 0.000000 34 H 12.055769 5.354014 4.034667 0.000000 35 H 13.437198 6.299672 7.476157 4.257164 0.000000 36 H 8.657440 6.847300 5.473706 4.527741 5.867649 37 H 6.593580 10.722277 7.245014 7.013868 10.129525 38 H 4.577277 12.493016 9.217261 8.914219 11.542799 39 H 2.675153 14.636002 11.554949 11.096337 13.274905 40 H 2.676900 13.395212 11.415115 10.351121 11.192531 41 H 4.592712 10.988380 9.015862 7.940087 9.047101 42 H 10.885797 4.608987 3.833111 4.586228 6.194084 43 H 10.656114 5.144902 2.747984 4.558064 7.276612 36 37 38 39 40 36 H 0.000000 37 H 5.532512 0.000000 38 H 6.596628 2.213934 0.000000 39 H 8.326148 4.650325 2.446598 0.000000 40 H 6.584850 6.326669 4.957521 4.304955 0.000000 41 H 4.159797 4.810142 4.304831 4.957279 2.470254 42 H 2.683481 7.063191 8.424729 10.343391 8.918638 43 H 3.299174 6.011183 7.584226 9.700652 9.045715 41 42 43 41 H 0.000000 42 H 6.572469 0.000000 43 H 6.700971 1.776126 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): 0.3068764 0.0580153 0.0547973 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 2788.4459779510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.53D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.003166 -0.002128 0.001316 Rot= 1.000000 0.000041 -0.000022 -0.000133 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2860. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 948 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 948 579. Error on total polarization charges = 0.02301 SCF Done: E(RB3LYP) = -1755.12956675 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 -0.000041563 0.000025517 0.000017133 2 9 0.000007669 0.000006546 -0.000015984 3 9 -0.000062699 -0.000074620 -0.000046419 4 8 0.000005892 0.000054857 -0.000011422 5 1 0.000005942 -0.000004209 -0.000043697 6 7 -0.000036020 0.000044315 -0.000031260 7 7 -0.000020532 -0.000059082 -0.000031587 8 7 0.000029641 -0.000026733 -0.000013450 9 7 -0.000008980 0.000039883 -0.000021609 10 7 -0.000064110 -0.000005020 -0.000020372 11 6 0.000050445 0.000046987 -0.000061384 12 6 -0.000002716 0.000011340 0.000104461 13 6 -0.000037794 0.000004574 0.000004882 14 6 0.000004749 -0.000047228 0.000084059 15 6 -0.000031403 0.000037953 -0.000001906 16 6 0.000014448 -0.000004117 0.000017359 17 6 -0.000020636 0.000027372 0.000011228 18 6 0.000015936 -0.000054247 0.000009475 19 6 -0.000057812 0.000066029 -0.000049160 20 6 0.000141525 -0.000000157 0.000116381 21 6 0.000011635 0.000008314 -0.000093217 22 6 -0.000003144 -0.000063306 0.000068881 23 6 0.000069547 0.000008785 -0.000006275 24 6 -0.000066400 -0.000022438 0.000033716 25 6 0.000009493 0.000026720 -0.000018301 26 6 0.000004484 0.000005099 -0.000013250 27 6 -0.000010989 0.000017675 -0.000007274 28 6 -0.000048836 -0.000011728 -0.000036660 29 6 -0.000010249 -0.000010828 0.000017892 30 6 0.000026521 -0.000030367 -0.000014134 31 6 0.000125733 0.000011843 0.000063234 32 1 0.000002957 0.000004065 -0.000017745 33 1 -0.000001414 -0.000012632 0.000009160 34 1 -0.000016753 -0.000014897 -0.000012461 35 1 -0.000016848 0.000010347 -0.000005160 36 1 0.000021195 0.000014227 0.000012201 37 1 0.000002016 -0.000016920 0.000000328 38 1 0.000001986 -0.000013851 -0.000005714 39 1 -0.000000945 -0.000005145 0.000006995 40 1 0.000000260 0.000001263 0.000006170 41 1 0.000003394 0.000004013 -0.000004057 42 1 0.000000954 0.000007194 0.000001688 43 1 0.000003420 -0.000007393 -0.000002745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141525 RMS 0.000037249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122246 RMS 0.000024720 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= -8.29D-07 DEPred=-8.94D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.10D-02 DXMaxT set to 1.31D-01 ITU= 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00271 0.00293 0.00790 0.01040 0.01081 Eigenvalues --- 0.01168 0.01439 0.01507 0.01600 0.01720 Eigenvalues --- 0.01756 0.01774 0.01939 0.01978 0.02049 Eigenvalues --- 0.02052 0.02111 0.02113 0.02121 0.02135 Eigenvalues --- 0.02155 0.02157 0.02180 0.02188 0.02192 Eigenvalues --- 0.02193 0.02252 0.02284 0.02300 0.02363 Eigenvalues --- 0.02443 0.02478 0.02491 0.02875 0.03256 Eigenvalues --- 0.04121 0.04841 0.05453 0.06941 0.07427 Eigenvalues --- 0.07721 0.08630 0.09441 0.12337 0.12925 Eigenvalues --- 0.15643 0.15840 0.15990 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16022 0.16076 Eigenvalues --- 0.16168 0.17294 0.20437 0.21008 0.22042 Eigenvalues --- 0.22176 0.23001 0.23274 0.23581 0.23763 Eigenvalues --- 0.23844 0.24081 0.24492 0.24861 0.24932 Eigenvalues --- 0.25011 0.25064 0.25350 0.25634 0.25781 Eigenvalues --- 0.26104 0.26881 0.27302 0.31394 0.33430 Eigenvalues --- 0.34372 0.34594 0.35055 0.35168 0.35233 Eigenvalues --- 0.35383 0.35527 0.35543 0.35576 0.35698 Eigenvalues --- 0.35804 0.36047 0.36075 0.36293 0.37259 Eigenvalues --- 0.38877 0.41005 0.41189 0.41506 0.42111 Eigenvalues --- 0.42347 0.43384 0.43716 0.44700 0.45251 Eigenvalues --- 0.45390 0.46001 0.46426 0.46751 0.47953 Eigenvalues --- 0.48311 0.48984 0.50404 0.50948 0.52672 Eigenvalues --- 0.53106 0.53631 0.54120 0.54219 0.55398 Eigenvalues --- 0.59576 0.63959 1.30779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.94971292D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.71737 0.06639 3.00000 -1.09753 -0.55264 RFO-DIIS coefs: -0.27305 -0.86054 0.00000 Iteration 1 RMS(Cart)= 0.00610868 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37614 -0.00002 -0.00012 -0.00014 -0.00026 3.37588 R2 3.18231 -0.00001 -0.00007 -0.00025 -0.00032 3.18199 R3 2.58496 0.00000 0.00017 -0.00029 -0.00013 2.58483 R4 2.63694 -0.00010 0.00017 -0.00060 -0.00043 2.63651 R5 1.82448 0.00000 0.00003 -0.00013 -0.00010 1.82438 R6 2.68226 -0.00005 -0.00029 0.00060 0.00031 2.68257 R7 2.57701 0.00000 -0.00005 0.00019 0.00014 2.57715 R8 2.49857 0.00008 0.00001 0.00012 0.00012 2.49869 R9 2.57450 0.00004 -0.00005 0.00007 0.00002 2.57452 R10 2.49528 -0.00000 0.00002 -0.00007 -0.00005 2.49523 R11 2.55187 -0.00005 0.00000 -0.00017 -0.00017 2.55170 R12 2.74023 0.00004 0.00003 0.00006 0.00010 2.74033 R13 2.54557 -0.00000 0.00013 -0.00034 -0.00021 2.54536 R14 2.52164 0.00001 -0.00012 0.00040 0.00027 2.52192 R15 2.18460 -0.00000 -0.00002 0.00006 0.00004 2.18464 R16 2.03979 0.00002 0.00001 -0.00004 -0.00003 2.03977 R17 2.03717 0.00002 0.00001 -0.00004 -0.00003 2.03714 R18 2.95119 0.00001 0.00006 -0.00016 -0.00010 2.95109 R19 2.05174 0.00001 -0.00002 0.00003 0.00001 2.05175 R20 2.06063 0.00000 0.00002 -0.00007 -0.00004 2.06059 R21 2.96245 -0.00001 0.00004 -0.00021 -0.00017 2.96228 R22 2.80937 -0.00001 0.00003 -0.00039 -0.00036 2.80901 R23 2.64696 0.00001 0.00010 -0.00031 -0.00021 2.64675 R24 2.64000 -0.00004 -0.00013 0.00040 0.00027 2.64028 R25 2.61773 0.00001 -0.00003 0.00005 0.00002 2.61775 R26 2.04341 0.00002 -0.00001 0.00007 0.00005 2.04347 R27 2.63074 -0.00002 -0.00017 0.00034 0.00017 2.63091 R28 2.62830 0.00002 0.00016 -0.00010 0.00006 2.62836 R29 2.05469 0.00002 0.00004 -0.00004 -0.00001 2.05469 R30 2.58237 0.00009 0.00019 -0.00020 -0.00001 2.58236 R31 2.60241 0.00007 0.00000 0.00004 0.00004 2.60245 R32 2.04730 0.00002 -0.00000 0.00007 0.00007 2.04737 R33 2.67031 0.00001 0.00016 -0.00028 -0.00012 2.67019 R34 2.03985 0.00001 0.00002 -0.00005 -0.00002 2.03983 R35 2.78633 -0.00003 -0.00004 0.00003 -0.00001 2.78632 R36 2.65142 -0.00001 -0.00002 0.00006 0.00004 2.65146 R37 2.65302 -0.00002 -0.00003 -0.00003 -0.00006 2.65296 R38 2.62142 0.00001 0.00001 0.00009 0.00010 2.62152 R39 2.04509 0.00001 0.00004 -0.00015 -0.00011 2.04498 R40 2.64966 -0.00001 -0.00002 -0.00001 -0.00003 2.64963 R41 2.04518 0.00001 0.00003 -0.00011 -0.00008 2.04510 R42 2.65222 -0.00001 -0.00002 0.00006 0.00004 2.65226 R43 2.70196 0.00003 0.00006 -0.00016 -0.00010 2.70186 R44 2.61890 0.00002 0.00003 0.00000 0.00003 2.61894 R45 2.04558 0.00000 0.00003 -0.00011 -0.00008 2.04549 R46 2.04396 0.00001 0.00002 -0.00006 -0.00003 2.04393 A1 1.55109 0.00001 0.00008 -0.00008 -0.00001 1.55108 A2 1.92356 0.00001 0.00003 -0.00008 -0.00005 1.92351 A3 1.79556 0.00005 -0.00006 -0.00000 -0.00007 1.79550 A4 1.79254 0.00006 -0.00010 0.00012 0.00002 1.79256 A5 1.90861 -0.00001 0.00007 -0.00003 0.00004 1.90866 A6 2.11667 0.00005 -0.00007 0.00030 0.00023 2.11690 A7 2.25786 -0.00003 0.00000 -0.00028 -0.00027 2.25758 A8 1.96742 -0.00001 0.00002 -0.00000 0.00001 1.96743 A9 2.00306 -0.00007 0.00011 -0.00013 -0.00002 2.00303 A10 2.15439 0.00003 -0.00003 -0.00004 -0.00007 2.15432 A11 2.12571 0.00004 -0.00007 0.00017 0.00010 2.12581 A12 1.92500 -0.00002 -0.00001 0.00004 0.00003 1.92503 A13 2.21302 0.00001 -0.00009 0.00027 0.00017 2.21320 A14 2.14516 0.00001 0.00010 -0.00031 -0.00020 2.14496 A15 1.96713 0.00003 -0.00000 -0.00014 -0.00014 1.96699 A16 1.87887 0.00000 -0.00013 0.00026 0.00014 1.87901 A17 1.89989 -0.00002 0.00005 -0.00023 -0.00018 1.89971 A18 1.92768 -0.00001 -0.00019 0.00063 0.00044 1.92812 A19 1.88027 -0.00000 0.00018 -0.00028 -0.00010 1.88016 A20 1.90949 0.00000 0.00011 -0.00027 -0.00017 1.90933 A21 1.82803 -0.00002 -0.00001 0.00005 0.00004 1.82807 A22 1.95894 -0.00001 -0.00008 0.00027 0.00018 1.95912 A23 1.94689 0.00006 0.00019 -0.00034 -0.00016 1.94673 A24 1.95118 0.00002 -0.00008 0.00036 0.00028 1.95145 A25 1.91854 -0.00000 -0.00008 0.00016 0.00008 1.91862 A26 1.86175 -0.00004 0.00008 -0.00048 -0.00041 1.86134 A27 2.09685 0.00003 -0.00010 0.00027 0.00016 2.09701 A28 2.14116 -0.00006 0.00007 -0.00005 0.00003 2.14119 A29 2.04463 0.00003 0.00003 -0.00019 -0.00017 2.04446 A30 2.07078 -0.00001 -0.00018 0.00054 0.00035 2.07113 A31 2.14465 0.00003 -0.00001 0.00030 0.00028 2.14493 A32 2.06670 -0.00001 0.00021 -0.00080 -0.00060 2.06611 A33 2.05555 0.00001 0.00002 -0.00006 -0.00004 2.05550 A34 2.08477 -0.00001 -0.00017 0.00057 0.00040 2.08517 A35 2.14221 0.00001 0.00016 -0.00052 -0.00036 2.14185 A36 2.07511 0.00002 0.00016 0.00002 0.00017 2.07529 A37 2.06842 -0.00001 -0.00001 -0.00037 -0.00038 2.06804 A38 2.13886 -0.00001 -0.00014 0.00034 0.00019 2.13906 A39 2.05711 -0.00003 -0.00037 0.00030 -0.00008 2.05703 A40 2.03677 -0.00003 -0.00012 0.00010 -0.00003 2.03675 A41 2.07144 0.00004 -0.00012 0.00014 0.00002 2.07146 A42 2.17427 -0.00001 0.00024 -0.00023 0.00001 2.17429 A43 2.23927 0.00011 -0.00000 0.00022 0.00022 2.23949 A44 2.03733 -0.00005 -0.00002 -0.00005 -0.00007 2.03726 A45 2.00659 -0.00006 0.00002 -0.00017 -0.00014 2.00644 A46 1.95901 0.00001 -0.00003 0.00010 0.00006 1.95907 A47 2.19560 0.00005 0.00005 -0.00006 -0.00001 2.19559 A48 2.12750 -0.00006 0.00001 -0.00002 -0.00001 2.12749 A49 1.95687 -0.00000 -0.00004 0.00024 0.00018 1.95705 A50 2.09694 -0.00001 0.00007 -0.00034 -0.00028 2.09666 A51 2.22936 0.00001 -0.00001 0.00011 0.00009 2.22945 A52 1.99032 -0.00001 0.00001 -0.00025 -0.00024 1.99008 A53 2.10983 -0.00002 0.00004 -0.00005 -0.00001 2.10982 A54 2.18297 0.00003 -0.00004 0.00030 0.00026 2.18323 A55 2.11887 -0.00001 0.00002 -0.00010 -0.00008 2.11879 A56 2.08599 0.00000 -0.00002 0.00004 0.00003 2.08601 A57 2.07833 0.00000 0.00000 0.00006 0.00006 2.07839 A58 2.10626 -0.00000 -0.00000 -0.00002 -0.00003 2.10623 A59 2.10993 -0.00000 -0.00002 0.00009 0.00007 2.11000 A60 2.06697 0.00000 0.00003 -0.00007 -0.00004 2.06693 A61 2.09026 0.00000 0.00002 -0.00011 -0.00008 2.09018 A62 2.09761 0.00000 0.00001 0.00000 0.00001 2.09762 A63 2.09532 -0.00001 -0.00004 0.00010 0.00007 2.09538 A64 2.09481 -0.00001 -0.00003 0.00016 0.00013 2.09494 A65 2.09359 0.00000 0.00002 -0.00006 -0.00004 2.09355 A66 2.09478 0.00000 0.00001 -0.00010 -0.00009 2.09470 A67 2.09056 0.00000 0.00003 -0.00012 -0.00009 2.09047 A68 2.09426 -0.00001 -0.00004 0.00012 0.00008 2.09433 A69 2.09837 0.00000 0.00001 0.00000 0.00001 2.09838 A70 2.10615 -0.00000 -0.00001 0.00003 0.00002 2.10616 A71 2.08411 0.00000 -0.00001 0.00010 0.00009 2.08420 A72 2.09292 0.00000 0.00003 -0.00013 -0.00011 2.09282 A73 3.14157 0.00002 -0.00032 0.00033 0.00000 3.14158 A74 3.14345 -0.00012 -0.00033 -0.00487 -0.00521 3.13824 D1 -0.00724 -0.00002 -0.00211 0.00176 -0.00035 -0.00759 D2 3.08512 -0.00002 -0.00158 0.00224 0.00066 3.08578 D3 0.00122 0.00002 0.00216 -0.00166 0.00050 0.00172 D4 3.13553 0.00001 0.00062 -0.00044 0.00019 3.13572 D5 -2.81382 0.00003 -0.00269 0.01049 0.00781 -2.80601 D6 -0.69345 0.00003 -0.00284 0.01112 0.00827 -0.68518 D7 1.39480 0.00001 -0.00268 0.01045 0.00777 1.40257 D8 0.00262 -0.00002 -0.00049 0.00008 -0.00041 0.00222 D9 3.13664 -0.00000 0.00008 -0.00009 -0.00000 3.13663 D10 -0.00271 0.00002 0.00020 0.00003 0.00023 -0.00248 D11 3.14151 0.00001 0.00004 0.00036 0.00040 -3.14127 D12 -0.00038 -0.00001 -0.00040 0.00017 -0.00023 -0.00061 D13 -3.13324 -0.00000 -0.00045 0.00093 0.00048 -3.13276 D14 -0.00142 0.00002 0.00055 -0.00016 0.00040 -0.00102 D15 -3.13557 -0.00000 -0.00000 0.00001 0.00000 -3.13556 D16 0.00206 -0.00001 0.00012 -0.00013 -0.00001 0.00205 D17 3.14114 0.00000 0.00028 -0.00045 -0.00017 3.14097 D18 3.13400 -0.00001 0.00019 -0.00097 -0.00078 3.13322 D19 -0.01010 0.00000 0.00034 -0.00128 -0.00094 -0.01105 D20 1.76280 -0.00001 0.00048 -0.00323 -0.00275 1.76005 D21 -0.36728 -0.00001 0.00082 -0.00412 -0.00331 -0.37059 D22 -2.43545 -0.00000 0.00073 -0.00382 -0.00309 -2.43854 D23 -1.36813 -0.00000 0.00041 -0.00230 -0.00189 -1.37003 D24 2.78497 -0.00001 0.00075 -0.00320 -0.00245 2.78252 D25 0.71680 -0.00000 0.00066 -0.00289 -0.00223 0.71457 D26 0.01158 0.00001 0.00146 -0.00137 0.00009 0.01167 D27 -3.08297 0.00000 0.00095 -0.00182 -0.00088 -3.08385 D28 -0.01084 0.00001 0.00020 0.00010 0.00030 -0.01054 D29 -3.14115 -0.00001 -0.00037 0.00025 -0.00012 -3.14127 D30 1.14228 -0.00004 0.00146 -0.00224 -0.00078 1.14150 D31 -0.98318 -0.00002 0.00161 -0.00280 -0.00118 -0.98436 D32 -3.04730 0.00002 0.00164 -0.00254 -0.00090 -3.04820 D33 -3.03860 -0.00003 0.00116 -0.00155 -0.00039 -3.03899 D34 1.11913 -0.00001 0.00131 -0.00211 -0.00080 1.11833 D35 -0.94499 0.00003 0.00134 -0.00185 -0.00051 -0.94550 D36 -0.95399 -0.00003 0.00129 -0.00169 -0.00040 -0.95439 D37 -3.07945 -0.00001 0.00144 -0.00225 -0.00081 -3.08025 D38 1.13962 0.00003 0.00147 -0.00198 -0.00052 1.13910 D39 -0.02711 0.00002 -0.00027 0.00110 0.00083 -0.02628 D40 -3.13217 0.00002 -0.00013 0.00019 0.00006 -3.13211 D41 2.02112 -0.00000 -0.00040 0.00159 0.00119 2.02232 D42 -1.08394 -0.00000 -0.00026 0.00068 0.00042 -1.08351 D43 -2.16437 -0.00002 -0.00050 0.00169 0.00119 -2.16318 D44 1.01375 -0.00002 -0.00036 0.00078 0.00042 1.01417 D45 0.10297 0.00000 0.00041 -0.00429 -0.00388 0.09909 D46 -3.03914 -0.00000 0.00045 -0.00382 -0.00337 -3.04252 D47 -1.91684 -0.00001 0.00036 -0.00425 -0.00389 -1.92073 D48 1.22423 -0.00001 0.00040 -0.00378 -0.00338 1.22085 D49 2.24778 -0.00000 0.00046 -0.00448 -0.00402 2.24376 D50 -0.89433 -0.00001 0.00051 -0.00402 -0.00351 -0.89784 D51 -3.12252 -0.00000 0.00024 -0.00097 -0.00073 -3.12325 D52 -0.03095 -0.00000 0.00017 -0.00020 -0.00003 -0.03098 D53 -0.01548 -0.00000 0.00010 -0.00010 0.00000 -0.01548 D54 3.07608 -0.00000 0.00004 0.00067 0.00070 3.07679 D55 0.05676 -0.00000 -0.00034 0.00175 0.00141 0.05817 D56 -3.12554 0.00001 -0.00048 0.00212 0.00163 -3.12390 D57 -3.04933 -0.00000 -0.00020 0.00086 0.00066 -3.04867 D58 0.05156 0.00001 -0.00034 0.00122 0.00088 0.05244 D59 3.13862 -0.00001 0.00009 -0.00062 -0.00053 3.13809 D60 -0.04221 -0.00000 0.00021 -0.00104 -0.00083 -0.04304 D61 0.04479 -0.00001 0.00017 -0.00139 -0.00122 0.04357 D62 -3.13604 -0.00000 0.00029 -0.00181 -0.00152 -3.13756 D63 -3.11493 0.00001 -0.00017 0.00069 0.00052 -3.11441 D64 0.06816 0.00001 -0.00022 0.00106 0.00084 0.06900 D65 0.06654 0.00000 -0.00030 0.00113 0.00083 0.06737 D66 -3.03356 0.00000 -0.00035 0.00150 0.00115 -3.03241 D67 -0.03076 0.00000 0.00007 -0.00006 0.00002 -0.03075 D68 3.06757 0.00000 0.00013 -0.00046 -0.00033 3.06724 D69 3.07214 0.00000 0.00011 -0.00077 -0.00067 3.07148 D70 -0.02799 -0.00001 0.00025 -0.00114 -0.00089 -0.02889 D71 0.05962 0.00000 -0.00023 -0.00024 -0.00048 0.05915 D72 -3.13565 0.00001 0.00035 0.00028 0.00063 -3.13502 D73 -3.08146 0.00000 -0.00028 -0.00070 -0.00098 -3.08243 D74 0.00645 0.00001 0.00030 -0.00017 0.00013 0.00658 D75 0.00513 -0.00002 -0.00187 0.00129 -0.00058 0.00455 D76 3.13489 -0.00001 -0.00127 0.00113 -0.00014 3.13476 D77 -3.12850 -0.00001 -0.00020 -0.00004 -0.00023 -3.12873 D78 0.00126 0.00001 0.00041 -0.00020 0.00021 0.00148 D79 -3.02704 -0.00001 0.00151 -0.00608 -0.00457 -3.03161 D80 0.11310 -0.00001 0.00145 -0.00598 -0.00452 0.10858 D81 0.12715 -0.00002 0.00087 -0.00591 -0.00504 0.12211 D82 -3.01590 -0.00002 0.00082 -0.00581 -0.00499 -3.02089 D83 -3.14140 0.00000 -0.00003 0.00015 0.00012 -3.14128 D84 0.00829 -0.00000 0.00005 -0.00036 -0.00032 0.00798 D85 0.00164 0.00000 0.00002 0.00005 0.00007 0.00171 D86 -3.13185 -0.00000 0.00010 -0.00046 -0.00036 -3.13222 D87 3.14020 -0.00000 0.00003 -0.00011 -0.00008 3.14012 D88 0.00130 -0.00000 0.00005 -0.00009 -0.00004 0.00126 D89 -0.00281 -0.00000 -0.00002 -0.00001 -0.00003 -0.00284 D90 3.14147 -0.00000 -0.00000 0.00001 0.00001 3.14148 D91 0.00033 -0.00000 -0.00002 -0.00008 -0.00011 0.00022 D92 -3.13919 0.00000 0.00003 -0.00014 -0.00012 -3.13931 D93 3.13402 -0.00000 -0.00010 0.00042 0.00032 3.13434 D94 -0.00550 0.00000 -0.00005 0.00036 0.00031 -0.00519 D95 -0.00118 0.00000 0.00002 0.00008 0.00010 -0.00108 D96 3.14076 0.00001 0.00006 0.00007 0.00013 3.14088 D97 3.13834 0.00000 -0.00002 0.00014 0.00011 3.13845 D98 -0.00290 0.00000 0.00001 0.00013 0.00014 -0.00277 D99 0.00003 -0.00000 -0.00002 -0.00004 -0.00006 -0.00003 D100 3.14122 -0.00000 -0.00005 0.00016 0.00011 3.14133 D101 3.14128 -0.00001 -0.00006 -0.00003 -0.00009 3.14119 D102 -0.00072 -0.00000 -0.00008 0.00016 0.00008 -0.00064 D103 0.00198 0.00000 0.00002 0.00001 0.00003 0.00201 D104 3.14087 0.00000 0.00001 -0.00002 -0.00001 3.14086 D105 -3.13921 -0.00000 0.00005 -0.00019 -0.00014 -3.13935 D106 -0.00032 -0.00000 0.00003 -0.00021 -0.00018 -0.00050 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.030280 0.001800 NO RMS Displacement 0.006110 0.001200 NO Predicted change in Energy=-9.178525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105581 5.345283 7.709631 2 9 0 -0.411864 7.456036 1.430417 3 9 0 2.928798 10.179464 4.785745 4 8 0 2.672064 5.922909 5.020820 5 1 0 1.738345 5.725011 4.875772 6 7 0 5.314778 6.035650 1.687130 7 7 0 4.962442 8.106389 2.523763 8 7 0 4.775164 7.163468 3.489109 9 7 0 1.861516 7.731719 8.745472 10 7 0 -0.019740 9.127961 15.994040 11 6 0 5.282138 7.381242 1.467610 12 6 0 4.989597 5.937639 2.965019 13 6 0 4.391913 7.532497 4.838105 14 6 0 2.867931 7.326093 5.109441 15 6 0 1.981863 8.114956 4.084816 16 6 0 1.147067 7.423329 3.197994 17 6 0 0.393854 8.150169 2.290632 18 6 0 0.394071 9.541966 2.256497 19 6 0 1.241954 10.235354 3.113713 20 6 0 2.010823 9.507732 3.977891 21 6 0 2.519268 7.841619 6.459345 22 6 0 2.160626 7.126170 7.580094 23 6 0 1.693835 5.509471 9.334072 24 6 0 1.608140 6.863975 9.727215 25 6 0 1.260026 7.333240 11.080962 26 6 0 1.119498 6.437277 12.151557 27 6 0 0.791170 6.895127 13.419243 28 6 0 0.597038 8.266865 13.635104 29 6 0 0.736142 9.171914 12.571438 30 6 0 1.065686 8.704787 11.308956 31 6 0 0.257681 8.743175 14.939784 32 1 0 5.504388 7.833667 0.513138 33 1 0 4.900737 5.030832 3.541137 34 1 0 1.096941 6.343820 3.159542 35 1 0 -0.299315 10.044444 1.586468 36 1 0 2.546824 8.916473 6.592514 37 1 0 1.522751 4.633313 9.940906 38 1 0 1.271126 5.375088 12.010736 39 1 0 0.686871 6.197205 14.239749 40 1 0 0.585908 10.230742 12.738664 41 1 0 1.172769 9.400256 10.487543 42 1 0 4.666460 8.572540 4.985643 43 1 0 4.942131 6.909133 5.543572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086701 0.000000 3 F 5.709299 5.462171 0.000000 4 O 2.807893 4.975147 4.270764 0.000000 5 H 2.882674 4.414784 4.611662 0.965419 0.000000 6 N 6.859014 5.905745 5.697850 4.255600 4.801542 7 N 6.532885 5.522820 3.681020 4.030969 4.647334 8 N 5.314628 5.588298 3.766505 2.882386 3.635142 9 N 2.612970 7.665135 4.775981 4.219220 4.360806 10 N 9.351848 14.664522 11.637243 11.744349 11.759541 11 C 7.293728 5.694615 4.937436 4.643761 5.188173 12 C 5.583886 5.816900 5.055197 3.097982 3.777146 13 C 4.272807 5.890200 3.024876 2.362633 3.210895 14 C 3.356452 4.930432 2.872318 1.419557 1.973329 15 C 4.563516 3.634548 2.377011 2.481441 2.529179 16 C 5.058843 2.357046 3.645791 2.810617 2.459437 17 C 6.337424 1.367835 4.095066 4.195814 3.791042 18 C 7.090704 2.383914 3.637078 5.091984 4.820459 19 C 6.766174 3.645985 2.375765 4.927419 4.867695 20 C 5.591140 4.070441 1.395181 3.791556 3.897360 21 C 2.822418 5.833552 2.904165 2.402946 2.756369 22 C 1.786440 6.674207 4.209641 2.873898 3.074886 23 C 1.683835 8.407785 6.634851 4.442073 4.463729 24 C 2.573813 8.559662 6.095468 4.916065 4.985046 25 C 4.004099 9.795066 7.107429 6.380299 6.428030 26 C 4.679265 10.877766 8.457702 7.315904 7.336712 27 C 6.060475 12.062084 9.481225 8.661206 8.675091 28 C 6.776620 12.273130 9.349134 9.165466 9.191817 29 C 6.336847 11.330689 8.151068 8.444860 8.491691 30 C 5.032175 10.066185 6.942488 7.061158 7.121614 31 C 8.199726 13.587053 10.597278 10.590987 10.610655 32 H 8.338672 5.998837 5.512857 5.656169 6.136944 33 H 5.028730 6.209709 5.652080 2.819973 3.501980 34 H 4.766313 2.550175 4.551088 2.474375 1.933848 35 H 8.084476 2.595549 4.546902 6.132774 5.799059 36 H 3.767763 6.126497 2.237290 3.383390 3.712986 37 H 2.413541 9.172727 7.701457 5.214521 5.185929 38 H 4.381404 10.913567 8.833482 7.149941 7.158802 39 H 6.736538 12.917850 10.500610 9.434240 9.434650 40 H 7.174140 11.686359 8.291000 9.081552 9.135359 41 H 5.002972 9.398009 6.016752 6.650179 6.731958 42 H 4.938967 6.298857 2.375212 3.316534 4.085872 43 H 3.896595 6.773656 3.914444 2.529647 3.480280 6 7 8 9 10 6 N 0.000000 7 N 2.260985 0.000000 8 N 2.193236 1.362376 0.000000 9 N 8.038773 6.961738 6.036689 0.000000 10 N 15.579061 14.398407 13.536013 7.617765 0.000000 11 C 1.363771 1.320417 2.095449 8.049272 15.562073 12 C 1.322252 2.213351 1.350299 6.813021 14.318764 13 C 3.608444 2.451741 1.450122 4.659412 12.102193 14 C 4.400513 3.417832 2.507880 3.794487 11.404379 15 C 4.602252 3.364641 3.010436 4.677935 12.118672 16 C 4.645231 3.934240 3.649022 5.601790 12.961713 17 C 5.389888 4.574742 4.648204 6.632805 13.744473 18 C 6.068919 4.796074 5.135227 6.894722 13.750008 19 C 6.021673 4.326959 4.696912 6.194253 12.989266 20 C 5.312161 3.576354 3.657331 5.089828 12.192426 21 C 5.818112 4.639829 3.790944 2.381406 9.950460 22 C 6.772365 5.863232 4.855240 1.346946 8.919398 23 C 8.477253 7.987997 6.811306 2.304984 7.770777 24 C 8.892033 8.042678 7.002407 1.334540 6.859207 25 C 10.313527 9.355817 8.367870 2.444399 5.384901 26 C 11.281219 10.499932 9.430231 3.718546 4.827247 27 C 12.603341 11.729372 10.702886 4.867202 3.503241 28 C 13.038002 11.939197 11.027939 5.078758 2.585822 29 C 12.217537 10.952293 10.140821 4.240122 3.505353 30 C 10.851664 9.629248 8.791240 2.855110 4.827757 31 C 14.440836 13.292775 12.410523 6.478026 1.156062 32 H 2.155707 2.100165 3.136453 9.002902 16.487860 33 H 2.149053 3.240048 2.136963 6.604300 14.002585 34 H 4.478070 4.295692 3.782825 5.806329 13.180393 35 H 6.899174 5.685127 6.137622 7.827466 14.439399 36 H 6.326413 4.800644 4.203528 2.551180 9.747855 37 H 9.190802 8.883003 7.655426 3.338254 7.695555 38 H 11.106948 10.539852 9.385878 4.069916 5.622909 39 H 13.379531 12.617045 11.542273 5.824225 3.488003 40 H 12.731748 11.314201 10.607182 4.880355 3.490045 41 H 10.291942 8.913894 8.182820 2.508624 5.640721 42 H 4.211451 2.523046 2.058377 4.765607 11.977219 43 H 3.971648 3.248551 2.076869 4.518739 11.779458 11 12 13 14 15 11 C 0.000000 12 C 2.100429 0.000000 13 C 3.489357 2.531649 0.000000 14 C 4.369711 3.320816 1.561649 0.000000 15 C 4.275502 3.878288 2.591339 1.567571 0.000000 16 C 4.482724 4.126329 3.637431 2.573802 1.400601 17 C 5.016367 5.144992 4.780754 3.840032 2.396270 18 C 5.402247 5.883200 5.165791 4.378283 2.810728 19 C 5.213320 5.704148 4.494575 3.884654 2.446753 20 C 4.639502 4.758632 3.211092 2.602804 1.397175 21 C 5.723881 4.683799 2.496152 1.486463 2.449879 22 C 6.868140 5.542075 3.558405 2.577668 3.636842 23 C 8.846506 7.184025 5.620141 4.746169 5.867385 24 C 9.054662 7.617063 5.665661 4.808790 5.791484 25 C 10.420952 9.040240 6.987252 6.184212 7.076595 26 C 11.505015 9.980971 8.086705 7.310158 8.284359 27 C 12.776801 11.306386 9.327783 8.576216 9.488797 28 C 13.068375 11.771601 9.608724 8.872933 9.651364 29 C 12.131264 10.992529 8.709580 7.977028 8.642438 30 C 10.788064 9.626810 7.369530 6.601732 7.305853 31 C 14.442974 13.177900 10.981873 10.269234 11.008987 32 H 1.079398 3.141919 4.475895 5.323020 5.024359 33 H 3.157437 1.078010 2.863452 3.443850 4.281032 34 H 4.631928 3.918622 3.884246 2.811294 2.185439 35 H 6.185418 6.836582 6.236236 5.461888 3.894668 36 H 6.008620 5.291437 2.897877 2.198163 2.692612 37 H 9.668549 7.898309 6.532682 5.692418 6.828353 38 H 11.457328 9.796350 8.114207 7.347385 8.416188 39 H 13.625196 12.070640 10.193197 9.454836 10.415250 40 H 12.538376 11.547612 9.175240 8.476418 9.017446 41 H 10.115459 9.118457 6.765172 6.008303 6.580391 42 H 3.764945 3.336172 1.085741 2.191726 2.868438 43 H 4.117276 2.755901 1.090417 2.159776 3.513569 16 17 18 19 20 16 C 0.000000 17 C 1.385256 0.000000 18 C 2.437631 1.392216 0.000000 19 C 2.814888 2.396817 1.390866 0.000000 20 C 2.387268 2.702667 2.361832 1.366528 0.000000 21 C 3.562908 4.689431 5.007152 4.307524 3.031842 22 C 4.507594 5.669962 6.107165 5.519017 4.320896 23 C 6.450834 7.633694 8.248786 7.825027 6.691431 24 C 6.569337 7.644054 8.028526 7.432274 6.340847 25 C 7.884292 8.870599 9.137807 8.479366 7.466306 26 C 9.007738 10.034860 10.396035 9.804235 8.776729 27 C 10.241074 11.206203 11.479127 10.842707 9.871798 28 C 10.485578 11.346892 11.451628 10.723365 9.838715 29 C 9.543996 10.337122 10.327243 9.530756 8.694057 30 C 8.211970 9.060305 9.115862 8.338808 7.435222 31 C 11.849161 12.663777 12.709147 11.960408 11.127495 32 H 5.134499 5.420075 5.663296 5.540707 5.197307 33 H 4.464508 5.621923 6.504665 6.376241 5.346494 34 H 1.081356 2.124202 3.396713 3.894505 3.393408 35 H 3.399894 2.136494 1.087294 2.178172 3.368041 36 H 3.963781 4.871211 4.881253 3.942613 2.733705 37 H 7.306995 8.495256 9.187977 8.835852 7.717235 38 H 9.048485 10.146482 10.643179 10.138050 9.063801 39 H 11.119150 12.111207 12.444737 11.849196 10.863617 40 H 9.960966 10.654907 10.506523 9.647285 8.905294 41 H 7.552908 8.328192 8.269012 7.421290 6.564256 42 H 4.111265 5.069186 5.161524 4.242207 2.990411 43 H 4.490952 5.727881 6.198510 5.537082 4.218607 21 22 23 24 25 21 C 0.000000 22 C 1.377159 0.000000 23 C 3.792665 2.430648 0.000000 24 C 3.530569 2.232514 1.413006 0.000000 25 C 4.816999 3.620779 2.562411 1.474457 0.000000 26 C 6.027670 4.738861 3.021409 2.509637 1.403094 27 C 7.233419 6.002038 4.407207 3.781466 2.424733 28 C 7.440922 6.356819 5.225425 4.273410 2.799081 29 C 6.504376 5.579224 4.981084 3.765178 2.424189 30 C 5.135824 4.194680 3.808515 2.486916 1.403884 31 C 8.823005 7.771804 6.628981 5.703157 4.228843 32 H 6.653449 7.850042 9.885903 10.050884 11.399296 33 H 4.699772 5.311480 6.638631 7.243561 8.683596 34 H 3.892957 4.613543 6.259172 6.608041 7.984638 35 H 6.044980 7.105715 9.195868 8.945699 9.996379 36 H 1.083422 2.080780 4.455490 3.862671 4.930379 37 H 4.838133 3.492084 1.079430 2.242500 2.942509 38 H 6.201578 4.846451 2.713166 2.746785 2.167709 39 H 8.160665 6.883744 5.054960 4.653631 3.405439 40 H 6.991111 6.223259 5.925298 4.631296 3.405573 41 H 4.524244 3.821072 4.091480 2.683350 2.152281 42 H 2.704898 3.886176 6.093253 5.895339 7.091726 43 H 2.752895 3.454170 5.184436 5.349804 6.663367 26 27 28 29 30 26 C 0.000000 27 C 1.387247 0.000000 28 C 2.412731 1.402123 0.000000 29 C 2.793116 2.430136 1.403513 0.000000 30 C 2.419602 2.793482 2.412959 1.385881 0.000000 31 C 3.719422 2.451925 1.429763 2.453937 3.719846 32 H 12.515189 13.771813 14.016267 13.035707 11.705153 33 H 9.508691 10.860071 11.440364 10.772129 9.409814 34 H 8.992529 10.279052 10.662336 9.834230 8.484580 35 H 11.253701 12.293166 12.211997 11.068109 9.908818 36 H 6.251930 7.332966 7.336330 6.252308 4.948071 37 H 2.881645 4.213056 5.263720 5.304465 4.319418 38 H 1.082159 2.127151 3.384575 3.875110 3.409046 39 H 2.146007 1.082221 2.158045 3.410950 3.875696 40 H 3.875537 3.410520 2.158829 1.082429 2.145411 41 H 3.398680 3.875068 3.394582 2.141355 1.081602 42 H 8.275905 9.431712 9.563828 8.564515 7.277867 43 H 7.648571 8.902632 9.284189 8.497141 7.175713 31 32 33 34 35 31 C 0.000000 32 H 15.378012 0.000000 33 H 12.855684 4.170019 0.000000 34 H 12.051363 5.352447 4.042081 0.000000 35 H 13.428127 6.302582 7.483153 4.256608 0.000000 36 H 8.657201 6.846785 5.472661 4.528355 5.867992 37 H 6.593948 10.722803 7.247473 7.006714 10.119135 38 H 4.577161 12.496394 9.220992 8.905751 11.529723 39 H 2.675110 14.639205 11.557569 11.088762 13.261950 40 H 2.676849 13.394062 11.412770 10.350309 11.188825 41 H 4.592558 10.986622 9.013444 7.940223 9.044951 42 H 10.888129 4.609920 3.832126 4.587299 6.195145 43 H 10.658169 5.145500 2.745811 4.559459 7.277473 36 37 38 39 40 36 H 0.000000 37 H 5.532261 0.000000 38 H 6.597419 2.213084 0.000000 39 H 8.326707 4.650216 2.446575 0.000000 40 H 6.583894 6.327427 4.957498 4.304982 0.000000 41 H 4.158524 4.810929 4.304854 4.957286 2.470154 42 H 2.682010 7.067888 8.432314 10.349774 8.916830 43 H 3.296541 6.017313 7.593008 9.707604 9.043180 41 42 43 41 H 0.000000 42 H 6.569771 0.000000 43 H 6.697509 1.776007 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): 0.3067440 0.0580290 0.0548203 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 2788.5394135946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.54D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.004202 -0.002931 0.001784 Rot= 1.000000 0.000053 -0.000014 -0.000175 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3342 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2870 1380. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956684 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033790 -0.000003309 -0.000059349 2 9 -0.000014332 0.000034497 -0.000013788 3 9 -0.000004537 -0.000031677 0.000026037 4 8 0.000013470 0.000161804 -0.000016179 5 1 -0.000001854 -0.000030963 0.000011292 6 7 0.000005305 0.000079794 0.000028537 7 7 0.000014471 -0.000026514 0.000006067 8 7 0.000000271 0.000024055 0.000025185 9 7 -0.000040960 0.000026861 0.000123665 10 7 0.000130463 -0.000000574 -0.000023415 11 6 -0.000009259 -0.000042330 -0.000060219 12 6 0.000003454 -0.000007298 0.000028719 13 6 0.000017998 0.000003285 -0.000041817 14 6 0.000061013 -0.000169328 0.000032672 15 6 -0.000040013 0.000171137 0.000006072 16 6 -0.000074036 -0.000101350 -0.000023445 17 6 0.000055121 0.000107055 0.000093281 18 6 -0.000014874 -0.000132227 -0.000023433 19 6 -0.000079569 0.000054567 -0.000106646 20 6 0.000093822 -0.000114792 0.000097506 21 6 -0.000026874 0.000066429 -0.000022358 22 6 -0.000034638 -0.000069320 -0.000016338 23 6 -0.000013148 -0.000050285 0.000059530 24 6 -0.000000275 0.000089675 -0.000057508 25 6 0.000028238 -0.000026143 -0.000029672 26 6 -0.000037896 0.000063240 0.000027442 27 6 0.000030328 0.000024618 -0.000089951 28 6 0.000104608 0.000029144 -0.000006055 29 6 0.000027109 -0.000082386 0.000002918 30 6 -0.000012280 0.000003538 0.000011467 31 6 -0.000252388 0.000000613 0.000065160 32 1 0.000005435 0.000014295 -0.000022543 33 1 -0.000006077 -0.000037566 -0.000012256 34 1 0.000004966 -0.000015157 -0.000057835 35 1 -0.000004042 0.000044543 -0.000008918 36 1 0.000026612 0.000005577 0.000003575 37 1 -0.000000392 -0.000015782 0.000022298 38 1 0.000011718 -0.000045452 -0.000012101 39 1 0.000001235 -0.000018719 0.000031995 40 1 -0.000001346 0.000025550 0.000016813 41 1 0.000007716 0.000001503 -0.000018467 42 1 -0.000028900 0.000010941 0.000002495 43 1 0.000020547 -0.000021547 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252388 RMS 0.000056705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209509 RMS 0.000035833 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= -8.80D-08 DEPred=-9.18D-07 R= 9.58D-02 Trust test= 9.58D-02 RLast= 2.16D-02 DXMaxT set to 6.56D-02 ITU= -1 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00288 0.00789 0.01047 0.01081 Eigenvalues --- 0.01167 0.01451 0.01521 0.01603 0.01756 Eigenvalues --- 0.01759 0.01776 0.01973 0.02023 0.02049 Eigenvalues --- 0.02051 0.02113 0.02116 0.02122 0.02137 Eigenvalues --- 0.02155 0.02157 0.02185 0.02189 0.02192 Eigenvalues --- 0.02248 0.02282 0.02293 0.02327 0.02418 Eigenvalues --- 0.02451 0.02479 0.02498 0.03143 0.03841 Eigenvalues --- 0.04575 0.04825 0.05449 0.07080 0.07403 Eigenvalues --- 0.07750 0.08623 0.09438 0.12154 0.12963 Eigenvalues --- 0.15732 0.15823 0.15996 0.16000 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16046 0.16161 Eigenvalues --- 0.16230 0.17396 0.20452 0.21186 0.22042 Eigenvalues --- 0.22203 0.23002 0.23362 0.23587 0.23769 Eigenvalues --- 0.23889 0.24194 0.24528 0.24871 0.24954 Eigenvalues --- 0.25009 0.25266 0.25434 0.25749 0.25799 Eigenvalues --- 0.26318 0.26980 0.27405 0.30689 0.33383 Eigenvalues --- 0.34582 0.34733 0.35102 0.35141 0.35323 Eigenvalues --- 0.35342 0.35525 0.35543 0.35675 0.35714 Eigenvalues --- 0.35799 0.36069 0.36089 0.36310 0.36722 Eigenvalues --- 0.38576 0.40999 0.41157 0.41467 0.42054 Eigenvalues --- 0.42310 0.43679 0.44504 0.44625 0.45367 Eigenvalues --- 0.45426 0.46062 0.46454 0.46795 0.48112 Eigenvalues --- 0.48227 0.48900 0.50085 0.50765 0.52687 Eigenvalues --- 0.52825 0.53439 0.54205 0.54253 0.56599 Eigenvalues --- 0.59359 0.62766 1.30947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.56365823D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.78103 0.56736 -0.33284 -0.12780 0.05194 RFO-DIIS coefs: 0.06195 -0.00165 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125287 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37588 0.00001 0.00011 -0.00005 0.00006 3.37594 R2 3.18199 0.00007 0.00009 -0.00003 0.00006 3.18204 R3 2.58483 0.00000 -0.00009 0.00012 0.00003 2.58486 R4 2.63651 -0.00000 0.00005 0.00006 0.00011 2.63662 R5 1.82438 0.00001 -0.00000 0.00001 0.00001 1.82438 R6 2.68257 -0.00013 0.00009 -0.00024 -0.00015 2.68243 R7 2.57715 -0.00005 -0.00000 -0.00004 -0.00005 2.57711 R8 2.49869 0.00001 -0.00002 0.00004 0.00002 2.49871 R9 2.57452 0.00002 0.00005 -0.00002 0.00003 2.57455 R10 2.49523 0.00002 -0.00001 0.00002 0.00002 2.49524 R11 2.55170 0.00002 0.00003 -0.00001 0.00002 2.55171 R12 2.74033 0.00001 -0.00007 0.00009 0.00002 2.74035 R13 2.54536 0.00007 -0.00004 0.00013 0.00009 2.54545 R14 2.52192 -0.00008 -0.00003 -0.00009 -0.00012 2.52180 R15 2.18464 -0.00005 -0.00001 -0.00001 -0.00002 2.18462 R16 2.03977 0.00003 0.00001 0.00003 0.00004 2.03981 R17 2.03714 0.00003 0.00001 0.00003 0.00004 2.03719 R18 2.95109 0.00004 -0.00004 0.00014 0.00010 2.95119 R19 2.05175 0.00000 0.00000 0.00001 0.00001 2.05176 R20 2.06059 0.00002 0.00000 0.00003 0.00003 2.06062 R21 2.96228 0.00005 -0.00016 0.00024 0.00008 2.96235 R22 2.80901 0.00005 0.00003 0.00014 0.00017 2.80918 R23 2.64675 0.00011 -0.00003 0.00016 0.00013 2.64689 R24 2.64028 -0.00010 0.00000 -0.00009 -0.00009 2.64019 R25 2.61775 0.00001 0.00002 -0.00000 0.00001 2.61777 R26 2.04347 0.00002 0.00002 0.00002 0.00003 2.04350 R27 2.63091 -0.00009 0.00005 -0.00017 -0.00012 2.63079 R28 2.62836 -0.00003 -0.00010 0.00012 0.00002 2.62838 R29 2.05469 0.00003 -0.00001 0.00006 0.00004 2.05473 R30 2.58236 0.00011 -0.00013 0.00025 0.00012 2.58248 R31 2.60245 0.00006 -0.00008 0.00013 0.00005 2.60251 R32 2.04737 0.00001 -0.00000 -0.00000 -0.00000 2.04737 R33 2.67019 0.00005 -0.00004 0.00015 0.00011 2.67031 R34 2.03983 0.00003 -0.00001 0.00005 0.00004 2.03987 R35 2.78632 -0.00003 0.00001 -0.00006 -0.00005 2.78627 R36 2.65146 -0.00002 -0.00001 -0.00002 -0.00003 2.65144 R37 2.65296 -0.00000 0.00003 -0.00002 0.00001 2.65296 R38 2.62152 -0.00003 -0.00002 -0.00001 -0.00003 2.62149 R39 2.04498 0.00005 0.00001 0.00005 0.00006 2.04505 R40 2.64963 -0.00000 0.00001 -0.00002 -0.00000 2.64963 R41 2.04510 0.00003 0.00001 0.00004 0.00005 2.04515 R42 2.65226 -0.00003 0.00000 -0.00003 -0.00003 2.65223 R43 2.70186 0.00007 -0.00002 0.00012 0.00010 2.70196 R44 2.61894 0.00001 -0.00002 0.00003 0.00001 2.61894 R45 2.04549 0.00003 0.00001 0.00003 0.00004 2.04553 R46 2.04393 0.00002 -0.00000 0.00003 0.00002 2.04396 A1 1.55108 -0.00001 -0.00009 0.00010 0.00001 1.55109 A2 1.92351 0.00006 -0.00005 0.00026 0.00021 1.92372 A3 1.79550 0.00005 0.00013 0.00000 0.00013 1.79563 A4 1.79256 0.00004 0.00013 -0.00002 0.00010 1.79266 A5 1.90866 -0.00002 -0.00007 0.00003 -0.00004 1.90861 A6 2.11690 0.00002 0.00000 0.00006 0.00006 2.11696 A7 2.25758 0.00001 0.00007 -0.00009 -0.00002 2.25757 A8 1.96743 -0.00001 -0.00006 0.00006 -0.00000 1.96743 A9 2.00303 -0.00004 -0.00015 0.00002 -0.00013 2.00290 A10 2.15432 0.00002 0.00008 -0.00001 0.00007 2.15439 A11 2.12581 0.00002 0.00007 -0.00001 0.00006 2.12587 A12 1.92503 -0.00002 -0.00003 -0.00003 -0.00006 1.92497 A13 2.21320 -0.00002 0.00003 -0.00009 -0.00006 2.21314 A14 2.14496 0.00004 -0.00001 0.00012 0.00011 2.14507 A15 1.96699 0.00006 -0.00000 0.00017 0.00017 1.96716 A16 1.87901 0.00000 0.00004 0.00003 0.00007 1.87907 A17 1.89971 -0.00003 0.00002 -0.00015 -0.00013 1.89958 A18 1.92812 -0.00004 0.00003 -0.00019 -0.00016 1.92796 A19 1.88016 0.00000 -0.00009 0.00011 0.00002 1.88018 A20 1.90933 0.00002 0.00000 0.00003 0.00003 1.90936 A21 1.82807 -0.00002 -0.00001 0.00004 0.00003 1.82810 A22 1.95912 0.00003 0.00000 0.00011 0.00011 1.95923 A23 1.94673 0.00003 -0.00026 0.00049 0.00023 1.94696 A24 1.95145 0.00000 0.00010 -0.00016 -0.00006 1.95140 A25 1.91862 0.00002 0.00014 -0.00019 -0.00005 1.91856 A26 1.86134 -0.00007 0.00003 -0.00027 -0.00024 1.86110 A27 2.09701 0.00013 0.00007 0.00014 0.00021 2.09723 A28 2.14119 -0.00015 -0.00008 -0.00016 -0.00024 2.14095 A29 2.04446 0.00002 0.00001 0.00001 0.00002 2.04448 A30 2.07113 -0.00008 0.00002 -0.00019 -0.00018 2.07095 A31 2.14493 0.00008 -0.00000 0.00021 0.00021 2.14514 A32 2.06611 -0.00000 -0.00003 -0.00003 -0.00005 2.06606 A33 2.05550 0.00001 -0.00001 0.00002 0.00001 2.05552 A34 2.08517 -0.00008 0.00001 -0.00018 -0.00017 2.08500 A35 2.14185 0.00007 -0.00000 0.00017 0.00017 2.14202 A36 2.07529 -0.00000 -0.00012 0.00016 0.00003 2.07532 A37 2.06804 0.00003 0.00009 0.00001 0.00010 2.06814 A38 2.13906 -0.00003 0.00003 -0.00016 -0.00012 2.13893 A39 2.05703 -0.00002 0.00020 -0.00037 -0.00016 2.05687 A40 2.03675 -0.00005 0.00003 -0.00017 -0.00015 2.03660 A41 2.07146 0.00005 0.00009 -0.00007 0.00002 2.07148 A42 2.17429 0.00000 -0.00010 0.00022 0.00013 2.17441 A43 2.23949 0.00008 -0.00028 0.00057 0.00029 2.23978 A44 2.03726 -0.00005 0.00013 -0.00029 -0.00016 2.03709 A45 2.00644 -0.00004 0.00015 -0.00028 -0.00013 2.00632 A46 1.95907 0.00001 0.00008 -0.00010 -0.00002 1.95906 A47 2.19559 0.00004 -0.00017 0.00034 0.00016 2.19575 A48 2.12749 -0.00005 0.00009 -0.00025 -0.00016 2.12733 A49 1.95705 -0.00003 0.00002 -0.00008 -0.00006 1.95699 A50 2.09666 0.00002 0.00002 0.00006 0.00008 2.09674 A51 2.22945 0.00000 -0.00004 0.00002 -0.00002 2.22943 A52 1.99008 0.00004 0.00006 0.00001 0.00006 1.99014 A53 2.10982 -0.00003 -0.00002 -0.00002 -0.00004 2.10978 A54 2.18323 -0.00000 -0.00004 0.00002 -0.00002 2.18321 A55 2.11879 0.00001 0.00002 0.00001 0.00002 2.11881 A56 2.08601 0.00000 0.00000 -0.00000 0.00000 2.08601 A57 2.07839 -0.00001 -0.00002 -0.00001 -0.00002 2.07836 A58 2.10623 0.00001 0.00001 -0.00001 0.00000 2.10623 A59 2.11000 -0.00001 0.00000 -0.00002 -0.00002 2.10998 A60 2.06693 0.00000 -0.00001 0.00002 0.00001 2.06694 A61 2.09018 0.00002 0.00001 0.00004 0.00005 2.09023 A62 2.09762 -0.00000 -0.00001 0.00000 -0.00001 2.09762 A63 2.09538 -0.00002 -0.00000 -0.00004 -0.00005 2.09534 A64 2.09494 -0.00003 -0.00002 -0.00005 -0.00007 2.09487 A65 2.09355 0.00002 -0.00000 0.00004 0.00004 2.09359 A66 2.09470 0.00002 0.00002 0.00000 0.00003 2.09472 A67 2.09047 0.00002 0.00001 0.00004 0.00005 2.09052 A68 2.09433 -0.00002 -0.00001 -0.00005 -0.00006 2.09427 A69 2.09838 0.00000 -0.00001 0.00002 0.00001 2.09840 A70 2.10616 -0.00000 0.00001 -0.00001 -0.00001 2.10615 A71 2.08420 -0.00001 -0.00002 -0.00001 -0.00003 2.08417 A72 2.09282 0.00001 0.00002 0.00002 0.00004 2.09286 A73 3.14158 0.00002 0.00049 -0.00035 0.00014 3.14172 A74 3.13824 0.00021 0.00208 0.00203 0.00411 3.14235 D1 -0.00759 0.00000 0.00076 -0.00106 -0.00030 -0.00788 D2 3.08578 -0.00001 0.00063 -0.00133 -0.00070 3.08508 D3 0.00172 -0.00000 -0.00079 0.00112 0.00033 0.00205 D4 3.13572 0.00000 -0.00025 0.00050 0.00025 3.13597 D5 -2.80601 -0.00000 0.00031 -0.00005 0.00026 -2.80575 D6 -0.68518 0.00001 0.00043 -0.00016 0.00027 -0.68491 D7 1.40257 -0.00003 0.00028 -0.00009 0.00019 1.40276 D8 0.00222 0.00001 0.00032 -0.00030 0.00001 0.00223 D9 3.13663 -0.00000 -0.00004 0.00000 -0.00004 3.13659 D10 -0.00248 -0.00001 -0.00020 0.00024 0.00004 -0.00244 D11 -3.14127 -0.00001 -0.00012 0.00004 -0.00008 -3.14135 D12 -0.00061 0.00001 0.00015 -0.00007 0.00008 -0.00052 D13 -3.13276 0.00000 0.00016 -0.00023 -0.00007 -3.13283 D14 -0.00102 -0.00001 -0.00029 0.00023 -0.00006 -0.00108 D15 -3.13556 0.00000 0.00006 -0.00007 -0.00001 -3.13557 D16 0.00205 0.00000 0.00004 -0.00012 -0.00008 0.00197 D17 3.14097 0.00000 -0.00004 0.00007 0.00003 3.14101 D18 3.13322 0.00000 0.00003 0.00006 0.00009 3.13331 D19 -0.01105 0.00001 -0.00005 0.00025 0.00020 -0.01085 D20 1.76005 -0.00001 -0.00001 -0.00002 -0.00003 1.76002 D21 -0.37059 0.00001 -0.00008 0.00009 0.00001 -0.37058 D22 -2.43854 0.00001 -0.00011 0.00012 0.00001 -2.43853 D23 -1.37003 -0.00002 0.00000 -0.00022 -0.00022 -1.37024 D24 2.78252 0.00000 -0.00006 -0.00011 -0.00017 2.78234 D25 0.71457 0.00000 -0.00010 -0.00008 -0.00018 0.71439 D26 0.01167 -0.00000 -0.00051 0.00069 0.00018 0.01185 D27 -3.08385 0.00001 -0.00038 0.00094 0.00056 -3.08330 D28 -0.01054 -0.00000 -0.00009 0.00017 0.00007 -0.01046 D29 -3.14127 -0.00001 0.00018 -0.00049 -0.00031 -3.14159 D30 1.14150 -0.00001 -0.00029 -0.00090 -0.00119 1.14031 D31 -0.98436 -0.00004 -0.00034 -0.00097 -0.00131 -0.98567 D32 -3.04820 0.00003 -0.00053 -0.00041 -0.00094 -3.04914 D33 -3.03899 -0.00000 -0.00022 -0.00089 -0.00110 -3.04009 D34 1.11833 -0.00003 -0.00027 -0.00095 -0.00122 1.11711 D35 -0.94550 0.00004 -0.00046 -0.00039 -0.00085 -0.94635 D36 -0.95439 -0.00000 -0.00025 -0.00089 -0.00114 -0.95553 D37 -3.08025 -0.00003 -0.00030 -0.00096 -0.00126 -3.08151 D38 1.13910 0.00003 -0.00049 -0.00040 -0.00089 1.13821 D39 -0.02628 -0.00001 -0.00033 0.00015 -0.00018 -0.02646 D40 -3.13211 -0.00000 -0.00041 0.00054 0.00014 -3.13197 D41 2.02232 -0.00001 -0.00028 0.00016 -0.00011 2.02220 D42 -1.08351 -0.00001 -0.00035 0.00056 0.00020 -1.08331 D43 -2.16318 -0.00002 -0.00003 -0.00034 -0.00037 -2.16355 D44 1.01417 -0.00002 -0.00010 0.00006 -0.00005 1.01412 D45 0.09909 -0.00000 -0.00008 0.00013 0.00005 0.09914 D46 -3.04252 -0.00001 0.00004 -0.00032 -0.00028 -3.04280 D47 -1.92073 -0.00001 0.00000 -0.00009 -0.00008 -1.92081 D48 1.22085 -0.00002 0.00012 -0.00053 -0.00041 1.22044 D49 2.24376 0.00001 -0.00022 0.00038 0.00016 2.24392 D50 -0.89784 0.00001 -0.00010 -0.00007 -0.00017 -0.89801 D51 -3.12325 0.00000 -0.00002 0.00013 0.00011 -3.12314 D52 -0.03098 -0.00002 -0.00022 -0.00008 -0.00030 -0.03128 D53 -0.01548 -0.00000 0.00005 -0.00024 -0.00019 -0.01568 D54 3.07679 -0.00002 -0.00014 -0.00046 -0.00061 3.07618 D55 0.05817 -0.00002 -0.00033 0.00009 -0.00024 0.05794 D56 -3.12390 -0.00001 0.00005 -0.00037 -0.00033 -3.12423 D57 -3.04867 -0.00001 -0.00040 0.00047 0.00007 -3.04860 D58 0.05244 -0.00001 -0.00003 0.00001 -0.00002 0.05242 D59 3.13809 -0.00000 -0.00005 0.00000 -0.00005 3.13805 D60 -0.04304 0.00001 -0.00000 0.00028 0.00028 -0.04276 D61 0.04357 0.00001 0.00014 0.00020 0.00034 0.04391 D62 -3.13756 0.00002 0.00018 0.00048 0.00066 -3.13690 D63 -3.11441 0.00001 -0.00003 0.00023 0.00020 -3.11421 D64 0.06900 0.00000 0.00005 -0.00004 0.00001 0.06901 D65 0.06737 -0.00001 -0.00008 -0.00006 -0.00014 0.06723 D66 -3.03241 -0.00001 -0.00000 -0.00032 -0.00032 -3.03273 D67 -0.03075 0.00000 0.00010 -0.00017 -0.00008 -0.03082 D68 3.06724 0.00000 0.00002 0.00011 0.00013 3.06736 D69 3.07148 0.00001 0.00034 -0.00027 0.00006 3.07154 D70 -0.02889 0.00001 -0.00005 0.00020 0.00016 -0.02873 D71 0.05915 0.00002 -0.00003 0.00031 0.00028 0.05943 D72 -3.13502 0.00000 -0.00017 0.00002 -0.00016 -3.13518 D73 -3.08243 0.00002 -0.00014 0.00075 0.00061 -3.08183 D74 0.00658 0.00001 -0.00029 0.00046 0.00017 0.00675 D75 0.00455 0.00000 0.00070 -0.00100 -0.00031 0.00425 D76 3.13476 0.00001 0.00041 -0.00031 0.00010 3.13486 D77 -3.12873 -0.00001 0.00010 -0.00033 -0.00023 -3.12896 D78 0.00148 0.00000 -0.00018 0.00036 0.00018 0.00165 D79 -3.03161 -0.00000 -0.00016 -0.00007 -0.00024 -3.03184 D80 0.10858 -0.00000 -0.00011 -0.00016 -0.00028 0.10830 D81 0.12211 -0.00001 0.00014 -0.00081 -0.00067 0.12144 D82 -3.02089 -0.00001 0.00019 -0.00090 -0.00071 -3.02160 D83 -3.14128 -0.00000 0.00004 -0.00007 -0.00003 -3.14131 D84 0.00798 0.00000 0.00005 -0.00002 0.00003 0.00801 D85 0.00171 -0.00000 -0.00001 0.00002 0.00001 0.00172 D86 -3.13222 0.00000 0.00001 0.00007 0.00007 -3.13214 D87 3.14012 0.00000 -0.00004 0.00009 0.00005 3.14018 D88 0.00126 -0.00000 -0.00005 0.00004 -0.00001 0.00125 D89 -0.00284 0.00000 0.00001 0.00000 0.00001 -0.00283 D90 3.14148 -0.00000 -0.00001 -0.00005 -0.00006 3.14142 D91 0.00022 0.00000 0.00004 0.00001 0.00004 0.00027 D92 -3.13931 -0.00000 -0.00001 0.00002 0.00001 -3.13930 D93 3.13434 0.00000 0.00002 -0.00004 -0.00003 3.13432 D94 -0.00519 -0.00000 -0.00003 -0.00003 -0.00006 -0.00525 D95 -0.00108 -0.00001 -0.00006 -0.00005 -0.00011 -0.00119 D96 3.14088 -0.00001 -0.00012 -0.00006 -0.00018 3.14071 D97 3.13845 -0.00000 -0.00001 -0.00006 -0.00007 3.13838 D98 -0.00277 -0.00001 -0.00007 -0.00008 -0.00015 -0.00291 D99 -0.00003 0.00001 0.00005 0.00007 0.00012 0.00009 D100 3.14133 0.00000 0.00002 0.00003 0.00005 3.14138 D101 3.14119 0.00001 0.00011 0.00008 0.00020 3.14138 D102 -0.00064 0.00001 0.00008 0.00004 0.00012 -0.00052 D103 0.00201 -0.00000 -0.00003 -0.00005 -0.00008 0.00193 D104 3.14086 -0.00000 -0.00001 0.00001 -0.00001 3.14085 D105 -3.13935 0.00000 0.00001 -0.00000 0.00000 -3.13935 D106 -0.00050 0.00000 0.00002 0.00005 0.00007 -0.00043 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007847 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-7.709847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105264 5.344487 7.709828 2 9 0 -0.411650 7.457751 1.428868 3 9 0 2.927535 10.178940 4.787366 4 8 0 2.671982 5.922680 5.019732 5 1 0 1.738448 5.724253 4.874190 6 7 0 5.316931 6.034854 1.688600 7 7 0 4.962449 8.105791 2.523541 8 7 0 4.775386 7.163425 3.489495 9 7 0 1.860123 7.731109 8.745116 10 7 0 -0.015587 9.129111 15.994664 11 6 0 5.283296 7.380222 1.468016 12 6 0 4.991174 5.937401 2.966396 13 6 0 4.391200 7.533074 4.838066 14 6 0 2.867212 7.325830 5.109039 15 6 0 1.981018 8.114955 4.084664 16 6 0 1.146658 7.423727 3.197009 17 6 0 0.393642 8.151250 2.290018 18 6 0 0.393754 9.543004 2.256708 19 6 0 1.241288 10.236003 3.114602 20 6 0 2.009834 9.507757 3.978643 21 6 0 2.518056 7.840928 6.459078 22 6 0 2.159443 7.125398 7.579818 23 6 0 1.694047 5.508877 9.334414 24 6 0 1.607473 6.863520 9.727099 25 6 0 1.259673 7.332997 11.080824 26 6 0 1.119617 6.437265 12.151657 27 6 0 0.791617 6.895343 13.419329 28 6 0 0.597280 8.267081 13.635002 29 6 0 0.735996 9.171890 12.571101 30 6 0 1.065198 8.704564 11.308600 31 6 0 0.258029 8.743612 14.939684 32 1 0 5.505695 7.832167 0.513328 33 1 0 4.902744 5.030839 3.543007 34 1 0 1.096953 6.344226 3.157318 35 1 0 -0.299309 10.045921 1.586636 36 1 0 2.545504 8.915762 6.592421 37 1 0 1.523808 4.632813 9.941658 38 1 0 1.271430 5.375043 12.011020 39 1 0 0.687687 6.197569 14.240041 40 1 0 0.585645 10.230746 12.738183 41 1 0 1.171974 9.399869 10.486992 42 1 0 4.664861 8.573427 4.985109 43 1 0 4.941622 6.910522 5.544119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088807 0.000000 3 F 5.708664 5.462100 0.000000 4 O 2.809287 4.975895 4.270252 0.000000 5 H 2.884375 4.415674 4.611475 0.965423 0.000000 6 N 6.859052 5.908361 5.699562 4.254971 4.801041 7 N 6.533443 5.522609 3.682896 4.030283 4.646661 8 N 5.315007 5.589110 3.767274 2.881906 3.634775 9 N 2.613022 7.665713 4.774414 4.219955 4.361920 10 N 9.352000 14.666722 11.634760 11.745355 11.761575 11 C 7.294129 5.695608 4.939688 4.643067 5.187504 12 C 5.583921 5.819448 5.056203 3.097589 3.776948 13 C 4.273456 5.890304 3.024152 2.362643 3.210955 14 C 3.357140 4.930720 2.871819 1.419480 1.973401 15 C 4.564290 3.634560 2.376914 2.481503 2.529357 16 C 5.060405 2.357075 3.645813 2.811063 2.459952 17 C 6.338920 1.367851 4.094983 4.196272 3.791670 18 C 7.091779 2.383752 3.637127 5.092286 4.821023 19 C 6.766793 3.645901 2.375884 4.927592 4.868183 20 C 5.591392 4.070315 1.395241 3.791449 3.897506 21 C 2.822586 5.833782 2.903204 2.403142 2.756805 22 C 1.786473 6.674966 4.208547 2.874591 3.075853 23 C 1.683866 8.410096 6.633749 4.443430 4.465642 24 C 2.573838 8.560993 6.093893 4.917079 4.986563 25 C 4.004100 9.796384 7.105545 6.381258 6.429587 26 C 4.679264 10.879539 8.455854 7.317034 7.338451 27 C 6.060464 12.063801 9.479184 8.662279 8.676828 28 C 6.776670 12.274471 9.346975 9.166432 9.193479 29 C 6.336868 11.331581 8.148836 8.445625 8.493148 30 C 5.032198 10.067012 6.940358 7.061904 7.123001 31 C 8.199826 13.588379 10.595092 10.591991 10.612367 32 H 8.339130 5.999448 5.515582 5.655418 6.136169 33 H 5.028585 6.213072 5.652683 2.819999 3.502233 34 H 4.768806 2.550169 4.551167 2.475278 1.934820 35 H 8.085724 2.595406 4.546965 6.133175 5.799765 36 H 3.767813 6.126404 2.236020 3.383473 3.713406 37 H 2.413635 9.175721 7.700434 5.216072 5.188116 38 H 4.381378 10.915694 8.831834 7.151193 7.160615 39 H 6.736539 12.919859 10.498633 9.435417 9.436488 40 H 7.174199 11.686946 8.288705 9.082221 9.136730 41 H 5.002979 9.398367 6.014539 6.650699 6.733097 42 H 4.939806 6.297821 2.373831 3.316508 4.085828 43 H 3.897138 6.774383 3.913026 2.530233 3.480856 6 7 8 9 10 6 N 0.000000 7 N 2.260877 0.000000 8 N 2.193209 1.362392 0.000000 9 N 8.038733 6.962242 6.036769 0.000000 10 N 15.577986 14.397889 13.535015 7.617654 0.000000 11 C 1.363746 1.320427 2.095554 8.049685 15.561500 12 C 1.322262 2.213337 1.350309 6.812818 14.317488 13 C 3.608431 2.451807 1.450133 4.659465 12.101107 14 C 4.400812 3.418064 2.508073 3.794672 11.404349 15 C 4.603940 3.365431 3.011334 4.677795 12.118706 16 C 4.647089 3.934340 3.649790 5.602233 12.962991 17 C 5.392551 4.574997 4.649110 6.632901 13.745581 18 C 6.071864 4.796848 5.136230 6.894392 13.750284 19 C 6.024450 4.328302 4.697992 6.193556 12.988493 20 C 5.314343 3.577816 3.658337 5.089023 12.191410 21 C 5.818339 4.640438 3.791171 2.381366 9.950184 22 C 6.772405 5.863783 4.855446 1.346996 8.919375 23 C 8.477051 7.988392 6.811407 2.305031 7.770964 24 C 8.891807 8.043032 7.002380 1.334479 6.859271 25 C 10.313117 9.356007 8.367633 2.444292 5.384992 26 C 11.280733 10.500093 9.430006 3.718454 4.827363 27 C 12.602734 11.729417 10.702518 4.867081 3.503377 28 C 13.037425 11.939232 11.027508 5.078682 2.585868 29 C 12.216988 10.952303 10.140324 4.240008 3.505352 30 C 10.851220 9.629349 8.790848 2.854990 4.827788 31 C 14.440259 13.292817 12.410090 6.478004 1.156053 32 H 2.155744 2.100224 3.136580 9.003485 16.487522 33 H 2.149051 3.240093 2.137056 6.603858 14.001057 34 H 4.478957 4.294979 3.783160 5.807698 13.182973 35 H 6.902261 5.685771 6.138581 7.827218 14.439956 36 H 6.326760 4.801402 4.203713 2.550931 9.747148 37 H 9.190563 8.883371 7.655532 3.338302 7.695800 38 H 11.106475 10.540060 9.385756 4.069857 5.623066 39 H 13.378903 12.617103 11.541942 5.824135 3.488157 40 H 12.731216 11.314184 10.606631 4.880273 3.489950 41 H 10.291535 8.913972 8.182373 2.508473 5.640751 42 H 4.211474 2.523204 2.058442 4.765891 11.976047 43 H 3.971483 3.248537 2.076795 4.518338 11.777519 11 12 13 14 15 11 C 0.000000 12 C 2.100526 0.000000 13 C 3.489475 2.531658 0.000000 14 C 4.370065 3.321125 1.561703 0.000000 15 C 4.276882 3.879860 2.591366 1.567611 0.000000 16 C 4.483645 4.128275 3.637592 2.574053 1.400673 17 C 5.017857 5.147419 4.780707 3.840149 2.396212 18 C 5.404376 5.885601 5.165540 4.378316 2.810721 19 C 5.215799 5.706277 4.494230 3.884651 2.446848 20 C 4.641681 4.760302 3.210746 2.602633 1.397128 21 C 5.724466 4.683862 2.496222 1.486554 2.449764 22 C 6.868589 5.541995 3.558672 2.577956 3.636916 23 C 8.846742 7.183755 5.620422 4.746728 5.868038 24 C 9.054894 7.616708 5.665693 4.809070 5.791606 25 C 10.421029 9.039676 6.987025 6.184371 7.076585 26 C 11.505024 9.980372 8.086573 7.310410 8.284505 27 C 12.776704 11.305651 9.327474 8.576382 9.488840 28 C 13.068313 11.770848 9.608260 8.873025 9.651260 29 C 12.131221 10.991762 8.708965 7.976991 8.642153 30 C 10.788110 9.626154 7.369022 6.601720 7.305588 31 C 14.442921 13.177143 10.981402 10.269348 11.008876 32 H 1.079419 3.142040 4.476038 5.323395 5.025710 33 H 3.157532 1.078033 2.863570 3.444246 4.282715 34 H 4.631683 3.920066 3.884628 2.811864 2.185640 35 H 6.187527 6.839071 6.235950 5.461966 3.894697 36 H 6.009402 5.291502 2.897616 2.198135 2.692355 37 H 9.668744 7.898028 6.533000 5.693090 6.829255 38 H 11.457345 9.795814 8.114267 7.347750 8.416517 39 H 13.625084 12.069912 10.192974 9.455078 10.415410 40 H 12.538344 11.546832 9.174504 8.476315 9.017041 41 H 10.115526 9.117804 6.764518 6.008148 6.579921 42 H 3.765122 3.336213 1.085747 2.191666 2.867754 43 H 4.117278 2.755735 1.090433 2.159849 3.513665 16 17 18 19 20 16 C 0.000000 17 C 1.385263 0.000000 18 C 2.437696 1.392152 0.000000 19 C 2.815074 2.396797 1.390879 0.000000 20 C 2.387300 2.702525 2.361783 1.366591 0.000000 21 C 3.563129 4.689403 5.006959 4.307208 3.031364 22 C 4.508188 5.670309 6.107207 5.518789 4.320472 23 C 6.452444 7.635227 8.249779 7.825393 6.691416 24 C 6.570256 7.644724 8.028667 7.431881 6.340239 25 C 7.885148 8.871179 9.137778 8.478708 7.465474 26 C 9.008860 10.035771 10.396273 9.803753 8.776022 27 C 10.242123 11.207017 11.479221 10.842030 9.870933 28 C 10.486408 11.347402 11.451418 10.722416 9.837675 29 C 9.544545 10.337291 10.326741 9.529587 8.692860 30 C 8.212496 9.060461 9.115403 8.337740 7.434092 31 C 11.849986 12.664254 12.708868 11.959372 11.126417 32 H 5.135189 5.421395 5.665534 5.543484 5.199716 33 H 4.466969 5.624851 6.507318 6.378364 5.348037 34 H 1.081374 2.124192 3.396729 3.894687 3.393502 35 H 3.400003 2.136517 1.087317 2.178130 3.368005 36 H 3.963806 4.870899 4.880765 3.941984 2.732990 37 H 7.309017 8.497309 9.189420 8.836529 7.717438 38 H 9.049833 10.147695 10.643722 10.137855 9.063314 39 H 11.120373 12.112241 12.445024 11.848663 10.862860 40 H 9.961331 10.654826 10.505767 9.645891 8.903964 41 H 7.553121 8.327978 8.268234 7.419977 6.562946 42 H 4.110579 5.068043 5.160097 4.240732 2.989166 43 H 4.491554 5.728237 6.198398 5.536592 4.218024 21 22 23 24 25 21 C 0.000000 22 C 1.377187 0.000000 23 C 3.792757 2.430708 0.000000 24 C 3.530503 2.232502 1.413066 0.000000 25 C 4.816851 3.620735 2.562429 1.474430 0.000000 26 C 6.027549 4.738826 3.021379 2.509617 1.403080 27 C 7.233243 6.001979 4.407176 3.781427 2.424711 28 C 7.440756 6.356810 5.225480 4.273426 2.799125 29 C 6.504154 5.579179 4.981132 3.765155 2.424189 30 C 5.135613 4.194633 3.808579 2.486895 1.403887 31 C 8.822881 7.771847 6.629081 5.703226 4.228939 32 H 6.654172 7.850618 9.886247 10.051268 11.399555 33 H 4.699661 5.311189 6.638120 7.242964 8.682775 34 H 3.893748 4.614935 6.261856 6.610017 7.986620 35 H 6.044852 7.105853 9.197081 8.945984 9.996499 36 H 1.083421 2.080721 4.455375 3.862358 4.929937 37 H 4.838273 3.492177 1.079451 2.242563 2.942526 38 H 6.201510 4.846428 2.713068 2.746777 2.167715 39 H 8.160531 6.883713 5.054922 4.653616 3.405439 40 H 6.990894 6.223243 5.925390 4.631303 3.405599 41 H 4.523972 3.820991 4.091554 2.683312 2.152275 42 H 2.705164 3.886698 6.093739 5.895581 7.091665 43 H 2.752540 3.454093 5.184369 5.349400 6.662607 26 27 28 29 30 26 C 0.000000 27 C 1.387232 0.000000 28 C 2.412753 1.402122 0.000000 29 C 2.793076 2.430072 1.403497 0.000000 30 C 2.419577 2.793439 2.412982 1.385885 0.000000 31 C 3.719499 2.451998 1.429815 2.453988 3.719922 32 H 12.515356 13.771893 14.016419 13.035903 11.705425 33 H 9.507835 10.859073 11.439346 10.771099 9.408902 34 H 8.994848 10.281334 10.664375 9.835918 8.486200 35 H 11.254129 12.293449 12.211931 11.067713 9.908466 36 H 6.251497 7.332455 7.335824 6.251763 4.947551 37 H 2.881582 4.212997 5.263758 5.304511 4.319492 38 H 1.082193 2.127174 3.384624 3.875104 3.409052 39 H 2.146012 1.082247 2.158038 3.410906 3.875679 40 H 3.875518 3.410469 2.158796 1.082450 2.145440 41 H 3.398658 3.875038 3.394620 2.141393 1.081615 42 H 8.275950 9.431546 9.563457 8.563961 7.277452 43 H 7.647957 8.901781 9.283099 8.495855 7.174572 31 32 33 34 35 31 C 0.000000 32 H 15.378181 0.000000 33 H 12.854661 4.170125 0.000000 34 H 12.053422 5.351790 4.044476 0.000000 35 H 13.427975 6.304821 7.485973 4.256658 0.000000 36 H 8.656730 6.847793 5.472488 4.528910 5.867546 37 H 6.594023 10.723091 7.246955 7.009879 10.120864 38 H 4.577260 12.496535 9.220204 8.908299 11.530486 39 H 2.675153 14.639254 11.556578 11.091247 13.262452 40 H 2.676846 13.394295 11.411732 10.351785 11.188133 41 H 4.592650 10.986937 9.012546 7.941454 9.044247 42 H 10.887731 4.610129 3.832255 4.586951 6.193613 43 H 10.657058 5.145529 2.745755 4.560590 7.277345 36 37 38 39 40 36 H 0.000000 37 H 5.532170 0.000000 38 H 6.597058 2.212885 0.000000 39 H 8.326233 4.650125 2.446598 0.000000 40 H 6.583360 6.327524 4.957512 4.304940 0.000000 41 H 4.157960 4.811029 4.304855 4.957282 2.470223 42 H 2.681850 7.068382 8.432584 10.349705 8.916102 43 H 3.295649 6.017288 7.592681 9.706870 9.041735 41 42 43 41 H 0.000000 42 H 6.569169 0.000000 43 H 6.696199 1.776047 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): 0.3066241 0.0580314 0.0548178 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 2788.4378445939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.55D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= -0.001693 0.000663 -0.000241 Rot= 1.000000 -0.000013 -0.000007 0.000050 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 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2873 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3344 1785. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956750 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000047622 0.000023409 -0.000063458 2 9 -0.000015873 0.000017307 -0.000008122 3 9 -0.000022596 -0.000005319 -0.000001196 4 8 -0.000005089 0.000128951 0.000012276 5 1 -0.000001859 -0.000014840 0.000018332 6 7 0.000014890 0.000028845 0.000011192 7 7 -0.000003953 0.000011657 0.000017012 8 7 -0.000006372 0.000029312 -0.000001613 9 7 -0.000023471 0.000017409 0.000063909 10 7 -0.000018413 -0.000015988 -0.000038936 11 6 -0.000017361 -0.000048656 -0.000001155 12 6 -0.000002477 0.000004729 0.000001564 13 6 0.000025424 -0.000000490 -0.000015847 14 6 0.000044922 -0.000143303 0.000028940 15 6 -0.000031573 0.000113876 -0.000023350 16 6 -0.000049279 -0.000064680 -0.000005309 17 6 0.000049706 0.000054214 0.000057937 18 6 -0.000004744 -0.000061605 -0.000017860 19 6 -0.000052079 0.000027997 -0.000058370 20 6 0.000074798 -0.000066163 0.000070279 21 6 -0.000006940 0.000027665 -0.000028209 22 6 -0.000036024 -0.000055718 -0.000023320 23 6 -0.000036454 -0.000022452 0.000038822 24 6 0.000025070 0.000037978 -0.000033988 25 6 0.000013174 -0.000014969 -0.000016270 26 6 -0.000014744 0.000034935 0.000024283 27 6 0.000007935 0.000006668 -0.000051762 28 6 -0.000021935 0.000007315 -0.000014943 29 6 0.000003482 -0.000047925 -0.000000033 30 6 0.000004115 0.000005170 0.000010823 31 6 0.000043631 0.000022534 0.000073917 32 1 0.000001528 0.000007800 -0.000007417 33 1 -0.000003718 -0.000018326 -0.000015955 34 1 0.000005168 -0.000007754 -0.000023394 35 1 -0.000001386 0.000025287 0.000000686 36 1 0.000012366 0.000000631 0.000005257 37 1 -0.000000383 -0.000006150 0.000006999 38 1 0.000005480 -0.000023064 -0.000005810 39 1 -0.000001989 -0.000010894 0.000016274 40 1 -0.000002192 0.000013121 0.000008198 41 1 0.000005583 -0.000000674 -0.000008073 42 1 -0.000016343 -0.000002471 0.000000882 43 1 0.000012350 -0.000015370 -0.000003192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143303 RMS 0.000034299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112724 RMS 0.000017669 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= -6.56D-07 DEPred=-7.71D-07 R= 8.51D-01 Trust test= 8.51D-01 RLast= 5.89D-03 DXMaxT set to 6.56D-02 ITU= 0 -1 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00348 0.00789 0.01052 0.01081 Eigenvalues --- 0.01204 0.01457 0.01534 0.01600 0.01755 Eigenvalues --- 0.01764 0.01776 0.01974 0.02049 0.02051 Eigenvalues --- 0.02077 0.02113 0.02118 0.02128 0.02138 Eigenvalues --- 0.02156 0.02157 0.02187 0.02190 0.02192 Eigenvalues --- 0.02250 0.02279 0.02289 0.02328 0.02417 Eigenvalues --- 0.02455 0.02480 0.02520 0.03293 0.04280 Eigenvalues --- 0.04778 0.05442 0.06113 0.06977 0.07391 Eigenvalues --- 0.07889 0.08621 0.09446 0.12261 0.12948 Eigenvalues --- 0.15692 0.15798 0.15978 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16054 0.16149 Eigenvalues --- 0.16188 0.17336 0.20432 0.21226 0.22043 Eigenvalues --- 0.22152 0.23002 0.23567 0.23665 0.23797 Eigenvalues --- 0.23873 0.24209 0.24293 0.24848 0.24960 Eigenvalues --- 0.25001 0.25204 0.25352 0.25664 0.25787 Eigenvalues --- 0.26488 0.26908 0.27893 0.31479 0.33601 Eigenvalues --- 0.34591 0.34672 0.35142 0.35175 0.35376 Eigenvalues --- 0.35524 0.35543 0.35611 0.35701 0.35757 Eigenvalues --- 0.35906 0.36067 0.36230 0.36377 0.36744 Eigenvalues --- 0.38593 0.41007 0.41440 0.41757 0.42172 Eigenvalues --- 0.42240 0.43749 0.44553 0.45077 0.45387 Eigenvalues --- 0.45687 0.46204 0.46508 0.46846 0.47907 Eigenvalues --- 0.48267 0.48894 0.50125 0.50997 0.51756 Eigenvalues --- 0.52746 0.53331 0.54214 0.54293 0.55353 Eigenvalues --- 0.59741 0.63681 1.30912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.53126798D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70474 0.21342 0.51207 -0.41178 0.02075 RFO-DIIS coefs: -0.00196 -0.01112 -0.02611 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170339 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37594 -0.00003 -0.00009 -0.00000 -0.00009 3.37585 R2 3.18204 0.00005 -0.00008 0.00011 0.00003 3.18208 R3 2.58486 0.00001 -0.00003 0.00005 0.00001 2.58488 R4 2.63662 -0.00002 -0.00012 0.00009 -0.00003 2.63659 R5 1.82438 0.00000 -0.00003 0.00002 -0.00001 1.82438 R6 2.68243 -0.00011 0.00014 -0.00031 -0.00017 2.68226 R7 2.57711 -0.00003 0.00005 -0.00008 -0.00003 2.57708 R8 2.49871 -0.00001 0.00001 0.00001 0.00002 2.49873 R9 2.57455 -0.00001 -0.00001 0.00001 0.00000 2.57455 R10 2.49524 0.00001 -0.00002 0.00003 0.00001 2.49526 R11 2.55171 0.00002 -0.00004 0.00003 -0.00001 2.55171 R12 2.74035 -0.00001 0.00001 -0.00000 0.00000 2.74036 R13 2.54545 0.00004 -0.00009 0.00013 0.00004 2.54549 R14 2.52180 -0.00004 0.00011 -0.00015 -0.00004 2.52176 R15 2.18462 -0.00004 0.00002 -0.00003 -0.00002 2.18461 R16 2.03981 0.00001 -0.00003 0.00005 0.00002 2.03983 R17 2.03719 0.00001 -0.00003 0.00005 0.00002 2.03721 R18 2.95119 0.00001 -0.00005 0.00009 0.00004 2.95123 R19 2.05176 -0.00001 -0.00001 0.00000 -0.00000 2.05176 R20 2.06062 0.00001 -0.00002 0.00005 0.00002 2.06065 R21 2.96235 0.00004 -0.00002 0.00010 0.00007 2.96243 R22 2.80918 -0.00002 -0.00019 0.00013 -0.00006 2.80912 R23 2.64689 0.00005 -0.00010 0.00018 0.00008 2.64696 R24 2.64019 -0.00005 0.00011 -0.00016 -0.00005 2.64014 R25 2.61777 -0.00001 -0.00000 0.00000 -0.00000 2.61777 R26 2.04350 0.00001 -0.00001 0.00004 0.00003 2.04353 R27 2.63079 -0.00004 0.00010 -0.00018 -0.00008 2.63071 R28 2.62838 -0.00002 -0.00000 0.00002 0.00001 2.62839 R29 2.05473 0.00001 -0.00003 0.00006 0.00003 2.05476 R30 2.58248 0.00006 -0.00007 0.00019 0.00012 2.58260 R31 2.60251 -0.00001 -0.00005 0.00005 0.00000 2.60251 R32 2.04737 0.00000 0.00001 -0.00000 0.00001 2.04738 R33 2.67031 0.00003 -0.00008 0.00014 0.00006 2.67037 R34 2.03987 0.00001 -0.00003 0.00005 0.00002 2.03989 R35 2.78627 -0.00001 0.00003 -0.00007 -0.00003 2.78624 R36 2.65144 -0.00001 0.00002 -0.00003 -0.00001 2.65143 R37 2.65296 0.00000 -0.00001 -0.00000 -0.00001 2.65295 R38 2.62149 -0.00002 0.00003 -0.00004 -0.00001 2.62148 R39 2.04505 0.00002 -0.00006 0.00010 0.00004 2.04509 R40 2.64963 -0.00000 -0.00000 -0.00001 -0.00001 2.64962 R41 2.04515 0.00002 -0.00004 0.00007 0.00003 2.04518 R42 2.65223 -0.00002 0.00002 -0.00005 -0.00002 2.65220 R43 2.70196 0.00003 -0.00007 0.00012 0.00006 2.70201 R44 2.61894 0.00000 -0.00000 0.00002 0.00002 2.61896 R45 2.04553 0.00002 -0.00004 0.00006 0.00003 2.04556 R46 2.04396 0.00001 -0.00002 0.00004 0.00002 2.04397 A1 1.55109 -0.00001 -0.00002 0.00001 -0.00001 1.55108 A2 1.92372 0.00003 -0.00009 0.00023 0.00014 1.92386 A3 1.79563 0.00001 -0.00008 0.00012 0.00004 1.79566 A4 1.79266 -0.00001 -0.00004 0.00006 0.00002 1.79268 A5 1.90861 -0.00000 0.00002 -0.00002 -0.00000 1.90861 A6 2.11696 -0.00001 0.00001 0.00002 0.00003 2.11699 A7 2.25757 0.00001 -0.00003 0.00001 -0.00002 2.25754 A8 1.96743 -0.00002 -0.00002 -0.00003 -0.00004 1.96739 A9 2.00290 0.00001 0.00006 -0.00010 -0.00003 2.00287 A10 2.15439 0.00000 -0.00005 0.00006 0.00002 2.15441 A11 2.12587 -0.00001 -0.00001 0.00003 0.00002 2.12588 A12 1.92497 -0.00001 0.00004 -0.00007 -0.00002 1.92495 A13 2.21314 -0.00002 0.00006 -0.00012 -0.00006 2.21308 A14 2.14507 0.00002 -0.00010 0.00019 0.00009 2.14516 A15 1.96716 0.00001 -0.00011 0.00014 0.00003 1.96719 A16 1.87907 0.00000 -0.00004 0.00001 -0.00002 1.87905 A17 1.89958 -0.00001 0.00007 -0.00010 -0.00003 1.89954 A18 1.92796 -0.00002 0.00016 -0.00026 -0.00011 1.92785 A19 1.88018 0.00001 -0.00002 0.00011 0.00009 1.88027 A20 1.90936 0.00001 -0.00006 0.00010 0.00004 1.90940 A21 1.82810 0.00000 0.00003 0.00008 0.00012 1.82822 A22 1.95923 0.00001 0.00008 -0.00001 0.00007 1.95930 A23 1.94696 -0.00001 -0.00034 0.00027 -0.00007 1.94688 A24 1.95140 -0.00000 0.00010 -0.00007 0.00003 1.95143 A25 1.91856 0.00002 0.00003 0.00005 0.00008 1.91864 A26 1.86110 -0.00002 0.00008 -0.00030 -0.00022 1.86088 A27 2.09723 0.00001 -0.00008 0.00014 0.00007 2.09729 A28 2.14095 -0.00003 0.00014 -0.00024 -0.00010 2.14085 A29 2.04448 0.00002 -0.00006 0.00009 0.00003 2.04451 A30 2.07095 -0.00004 0.00017 -0.00028 -0.00011 2.07085 A31 2.14514 0.00003 -0.00006 0.00023 0.00017 2.14531 A32 2.06606 0.00001 -0.00010 0.00002 -0.00008 2.06598 A33 2.05552 0.00001 -0.00002 0.00003 0.00002 2.05553 A34 2.08500 -0.00005 0.00016 -0.00027 -0.00010 2.08489 A35 2.14202 0.00004 -0.00016 0.00025 0.00009 2.14211 A36 2.07532 -0.00000 0.00000 0.00004 0.00004 2.07537 A37 2.06814 0.00002 -0.00011 0.00015 0.00004 2.06818 A38 2.13893 -0.00002 0.00011 -0.00019 -0.00008 2.13885 A39 2.05687 -0.00000 0.00008 -0.00019 -0.00010 2.05676 A40 2.03660 0.00001 0.00009 -0.00013 -0.00004 2.03656 A41 2.07148 0.00000 -0.00002 0.00002 -0.00000 2.07148 A42 2.17441 -0.00001 -0.00006 0.00010 0.00004 2.17445 A43 2.23978 -0.00005 -0.00026 0.00019 -0.00007 2.23971 A44 2.03709 0.00003 0.00015 -0.00011 0.00004 2.03713 A45 2.00632 0.00003 0.00011 -0.00008 0.00003 2.00635 A46 1.95906 0.00003 0.00004 0.00002 0.00006 1.95912 A47 2.19575 -0.00004 -0.00016 0.00010 -0.00007 2.19568 A48 2.12733 0.00001 0.00014 -0.00014 0.00000 2.12733 A49 1.95699 -0.00001 0.00007 -0.00009 -0.00002 1.95697 A50 2.09674 0.00001 -0.00009 0.00011 0.00001 2.09675 A51 2.22943 0.00000 0.00002 -0.00001 0.00001 2.22944 A52 1.99014 0.00002 -0.00008 0.00009 0.00002 1.99016 A53 2.10978 -0.00001 0.00003 -0.00007 -0.00004 2.10974 A54 2.18321 -0.00000 0.00005 -0.00002 0.00002 2.18324 A55 2.11881 0.00001 -0.00002 0.00004 0.00002 2.11883 A56 2.08601 0.00000 0.00000 -0.00000 -0.00000 2.08601 A57 2.07836 -0.00001 0.00002 -0.00004 -0.00002 2.07834 A58 2.10623 0.00001 -0.00000 0.00001 0.00001 2.10624 A59 2.10998 -0.00001 0.00002 -0.00003 -0.00001 2.10997 A60 2.06694 -0.00000 -0.00002 0.00002 0.00000 2.06695 A61 2.09023 0.00001 -0.00004 0.00007 0.00003 2.09026 A62 2.09762 -0.00000 0.00001 0.00000 0.00001 2.09762 A63 2.09534 -0.00001 0.00004 -0.00007 -0.00003 2.09530 A64 2.09487 -0.00002 0.00006 -0.00011 -0.00004 2.09483 A65 2.09359 0.00001 -0.00003 0.00006 0.00003 2.09362 A66 2.09472 0.00001 -0.00003 0.00004 0.00001 2.09474 A67 2.09052 0.00001 -0.00004 0.00007 0.00003 2.09055 A68 2.09427 -0.00001 0.00005 -0.00009 -0.00004 2.09423 A69 2.09840 -0.00000 -0.00001 0.00001 0.00001 2.09840 A70 2.10615 -0.00000 0.00001 -0.00001 -0.00000 2.10615 A71 2.08417 -0.00001 0.00003 -0.00005 -0.00002 2.08416 A72 2.09286 0.00001 -0.00004 0.00006 0.00002 2.09288 A73 3.14172 0.00000 -0.00011 0.00023 0.00012 3.14184 A74 3.14235 -0.00005 0.00042 -0.00098 -0.00056 3.14179 D1 -0.00788 0.00001 0.00012 0.00028 0.00040 -0.00748 D2 3.08508 0.00001 0.00059 -0.00031 0.00027 3.08535 D3 0.00205 -0.00001 -0.00015 -0.00026 -0.00041 0.00164 D4 3.13597 -0.00000 -0.00011 0.00009 -0.00002 3.13595 D5 -2.80575 -0.00001 0.00081 -0.00033 0.00048 -2.80528 D6 -0.68491 0.00000 0.00100 -0.00037 0.00063 -0.68428 D7 1.40276 -0.00003 0.00093 -0.00058 0.00035 1.40311 D8 0.00223 0.00001 0.00013 0.00008 0.00021 0.00244 D9 3.13659 0.00000 0.00004 -0.00004 -0.00000 3.13659 D10 -0.00244 -0.00001 -0.00015 -0.00003 -0.00019 -0.00263 D11 -3.14135 -0.00001 0.00007 -0.00018 -0.00011 -3.14146 D12 -0.00052 0.00000 -0.00005 0.00007 0.00001 -0.00051 D13 -3.13283 -0.00000 0.00013 -0.00009 0.00004 -3.13279 D14 -0.00108 -0.00001 -0.00005 -0.00009 -0.00014 -0.00122 D15 -3.13557 0.00000 0.00003 0.00003 0.00006 -3.13551 D16 0.00197 0.00001 0.00013 -0.00002 0.00012 0.00209 D17 3.14101 0.00000 -0.00008 0.00012 0.00004 3.14105 D18 3.13331 0.00001 -0.00007 0.00015 0.00009 3.13340 D19 -0.01085 0.00000 -0.00028 0.00030 0.00002 -0.01083 D20 1.76002 -0.00001 -0.00047 -0.00010 -0.00056 1.75946 D21 -0.37058 0.00001 -0.00057 0.00014 -0.00043 -0.37101 D22 -2.43853 0.00000 -0.00052 0.00006 -0.00045 -2.43898 D23 -1.37024 -0.00001 -0.00025 -0.00029 -0.00053 -1.37078 D24 2.78234 0.00000 -0.00035 -0.00006 -0.00041 2.78194 D25 0.71439 0.00000 -0.00030 -0.00013 -0.00042 0.71397 D26 0.01185 -0.00001 -0.00005 -0.00022 -0.00027 0.01157 D27 -3.08330 -0.00000 -0.00049 0.00034 -0.00015 -3.08345 D28 -0.01046 -0.00000 -0.00006 0.00002 -0.00004 -0.01051 D29 -3.14159 0.00000 0.00012 -0.00014 -0.00003 3.14157 D30 1.14031 0.00001 0.00099 0.00009 0.00108 1.14139 D31 -0.98567 -0.00000 0.00082 0.00009 0.00090 -0.98477 D32 -3.04914 0.00001 0.00063 0.00048 0.00110 -3.04803 D33 -3.04009 0.00001 0.00098 0.00002 0.00100 -3.03909 D34 1.11711 -0.00001 0.00081 0.00002 0.00082 1.11794 D35 -0.94635 0.00001 0.00062 0.00041 0.00102 -0.94533 D36 -0.95553 0.00001 0.00099 0.00006 0.00105 -0.95449 D37 -3.08151 -0.00001 0.00081 0.00005 0.00087 -3.08065 D38 1.13821 0.00001 0.00063 0.00044 0.00107 1.13928 D39 -0.02646 -0.00002 -0.00006 -0.00008 -0.00014 -0.02660 D40 -3.13197 -0.00002 -0.00035 0.00020 -0.00015 -3.13212 D41 2.02220 -0.00000 0.00011 -0.00003 0.00008 2.02228 D42 -1.08331 -0.00000 -0.00019 0.00026 0.00007 -1.08324 D43 -2.16355 0.00001 0.00026 -0.00020 0.00006 -2.16349 D44 1.01412 0.00001 -0.00004 0.00008 0.00005 1.01417 D45 0.09914 -0.00000 -0.00100 0.00002 -0.00098 0.09816 D46 -3.04280 0.00000 -0.00063 -0.00017 -0.00080 -3.04359 D47 -1.92081 -0.00002 -0.00086 -0.00026 -0.00113 -1.92194 D48 1.22044 -0.00001 -0.00049 -0.00045 -0.00095 1.21949 D49 2.24392 -0.00001 -0.00105 -0.00002 -0.00108 2.24285 D50 -0.89801 -0.00001 -0.00068 -0.00021 -0.00090 -0.89891 D51 -3.12314 0.00000 -0.00021 0.00020 -0.00001 -3.12315 D52 -0.03128 -0.00001 0.00012 -0.00038 -0.00025 -0.03154 D53 -0.01568 0.00000 0.00008 -0.00008 0.00000 -0.01567 D54 3.07618 -0.00001 0.00041 -0.00065 -0.00024 3.07594 D55 0.05794 -0.00001 0.00031 -0.00043 -0.00012 0.05782 D56 -3.12423 -0.00000 0.00049 -0.00045 0.00004 -3.12419 D57 -3.04860 -0.00001 0.00002 -0.00015 -0.00013 -3.04873 D58 0.05242 -0.00000 0.00021 -0.00018 0.00003 0.05245 D59 3.13805 0.00000 -0.00002 -0.00004 -0.00006 3.13798 D60 -0.04276 0.00000 -0.00030 0.00031 0.00001 -0.04276 D61 0.04391 0.00001 -0.00034 0.00050 0.00016 0.04407 D62 -3.13690 0.00001 -0.00061 0.00085 0.00023 -3.13666 D63 -3.11421 -0.00000 -0.00005 0.00008 0.00004 -3.11418 D64 0.06901 0.00000 0.00010 0.00001 0.00011 0.06912 D65 0.06723 -0.00000 0.00024 -0.00028 -0.00004 0.06719 D66 -3.03273 -0.00000 0.00039 -0.00035 0.00003 -3.03270 D67 -0.03082 0.00000 0.00003 0.00003 0.00007 -0.03076 D68 3.06736 0.00000 -0.00012 0.00012 -0.00000 3.06736 D69 3.07154 0.00001 -0.00007 0.00017 0.00010 3.07164 D70 -0.02873 0.00000 -0.00027 0.00020 -0.00006 -0.02879 D71 0.05943 0.00001 -0.00038 0.00071 0.00033 0.05976 D72 -3.13518 0.00000 0.00013 0.00007 0.00020 -3.13498 D73 -3.08183 0.00001 -0.00074 0.00090 0.00015 -3.08167 D74 0.00675 -0.00000 -0.00024 0.00025 0.00002 0.00677 D75 0.00425 0.00001 0.00016 0.00020 0.00036 0.00460 D76 3.13486 0.00001 -0.00003 0.00037 0.00034 3.13520 D77 -3.12896 -0.00000 0.00011 -0.00018 -0.00007 -3.12903 D78 0.00165 -0.00000 -0.00008 -0.00001 -0.00009 0.00156 D79 -3.03184 -0.00001 -0.00063 -0.00047 -0.00110 -3.03295 D80 0.10830 -0.00001 -0.00062 -0.00045 -0.00107 0.10723 D81 0.12144 -0.00001 -0.00043 -0.00065 -0.00109 0.12035 D82 -3.02160 -0.00001 -0.00042 -0.00063 -0.00105 -3.02266 D83 -3.14131 0.00000 -0.00000 0.00004 0.00003 -3.14128 D84 0.00801 0.00000 -0.00009 0.00009 0.00000 0.00801 D85 0.00172 -0.00000 -0.00001 0.00001 -0.00000 0.00172 D86 -3.13214 0.00000 -0.00010 0.00007 -0.00003 -3.13217 D87 3.14018 -0.00000 -0.00001 -0.00002 -0.00003 3.14015 D88 0.00125 -0.00000 0.00003 -0.00008 -0.00006 0.00119 D89 -0.00283 0.00000 0.00001 0.00000 0.00001 -0.00282 D90 3.14142 -0.00000 0.00004 -0.00006 -0.00002 3.14140 D91 0.00027 -0.00000 0.00002 -0.00002 -0.00001 0.00026 D92 -3.13930 0.00000 -0.00003 0.00003 0.00000 -3.13930 D93 3.13432 -0.00000 0.00010 -0.00008 0.00002 3.13434 D94 -0.00525 0.00000 0.00005 -0.00002 0.00003 -0.00522 D95 -0.00119 0.00000 -0.00001 0.00002 0.00001 -0.00118 D96 3.14071 0.00000 -0.00004 0.00006 0.00001 3.14072 D97 3.13838 0.00000 0.00004 -0.00004 0.00000 3.13838 D98 -0.00291 0.00000 0.00000 0.00000 0.00001 -0.00291 D99 0.00009 -0.00000 0.00000 -0.00001 -0.00000 0.00009 D100 3.14138 -0.00000 0.00001 0.00001 0.00002 3.14140 D101 3.14138 -0.00000 0.00004 -0.00004 -0.00001 3.14138 D102 -0.00052 -0.00000 0.00004 -0.00003 0.00001 -0.00050 D103 0.00193 0.00000 -0.00000 -0.00001 -0.00001 0.00193 D104 3.14085 0.00000 -0.00003 0.00006 0.00002 3.14087 D105 -3.13935 -0.00000 -0.00001 -0.00002 -0.00003 -3.13938 D106 -0.00043 0.00000 -0.00004 0.00005 0.00000 -0.00043 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008004 0.001800 NO RMS Displacement 0.001703 0.001200 NO Predicted change in Energy=-2.080231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105029 5.344311 7.709893 2 9 0 -0.412309 7.456495 1.430464 3 9 0 2.927874 10.178067 4.787564 4 8 0 2.673143 5.922038 5.020532 5 1 0 1.739677 5.723338 4.874952 6 7 0 5.316860 6.037071 1.686844 7 7 0 4.961593 8.107233 2.523284 8 7 0 4.775661 7.164153 3.488759 9 7 0 1.860772 7.731023 8.745247 10 7 0 -0.016446 9.130031 15.994168 11 6 0 5.282178 7.382530 1.467077 12 6 0 4.991815 5.938584 2.964752 13 6 0 4.392076 7.532696 4.837806 14 6 0 2.868211 7.325151 5.109366 15 6 0 1.981403 8.114001 4.085251 16 6 0 1.146725 7.422568 3.197991 17 6 0 0.393263 8.150039 2.291330 18 6 0 0.393187 9.541747 2.257923 19 6 0 1.240962 10.234970 3.115410 20 6 0 2.010007 9.506775 3.979147 21 6 0 2.519286 7.840501 6.459336 22 6 0 2.160017 7.125156 7.579985 23 6 0 1.692954 5.508826 9.334266 24 6 0 1.607247 6.863527 9.727057 25 6 0 1.259418 7.333162 11.080700 26 6 0 1.117140 6.437354 12.151169 27 6 0 0.789102 6.895601 13.418765 28 6 0 0.596964 8.267590 13.634773 29 6 0 0.737911 9.172462 12.571236 30 6 0 1.067127 8.704979 11.308787 31 6 0 0.257689 8.744313 14.939411 32 1 0 5.503783 7.835216 0.512542 33 1 0 4.904238 5.031546 3.540765 34 1 0 1.097189 6.343049 3.158116 35 1 0 -0.300253 10.044574 1.588145 36 1 0 2.547339 8.915325 6.592672 37 1 0 1.521988 4.632813 9.941401 38 1 0 1.267213 5.374896 12.010292 39 1 0 0.683451 6.197747 14.239212 40 1 0 0.589272 10.231532 12.738578 41 1 0 1.175641 9.400356 10.487456 42 1 0 4.665627 8.572985 4.985489 43 1 0 4.942971 6.909666 5.543088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087280 0.000000 3 F 5.708089 5.462042 0.000000 4 O 2.808769 4.976260 4.270005 0.000000 5 H 2.883407 4.415810 4.611297 0.965419 0.000000 6 N 6.860969 5.907950 5.698207 4.256283 4.801947 7 N 6.534112 5.522367 3.681214 4.030921 4.646939 8 N 5.316209 5.589013 3.766284 2.882665 3.635199 9 N 2.613046 7.664745 4.773885 4.219701 4.361725 10 N 9.352088 14.664887 11.634233 11.745033 11.761228 11 C 7.295297 5.695085 4.937956 4.644043 5.188048 12 C 5.585970 5.819162 5.055266 3.098830 3.777776 13 C 4.274166 5.890492 3.023971 2.362696 3.210977 14 C 3.356920 4.930860 2.871629 1.419390 1.973409 15 C 4.563387 3.634565 2.376851 2.481523 2.529294 16 C 5.059126 2.357093 3.645821 2.811263 2.459913 17 C 6.337434 1.367859 4.094917 4.196473 3.791676 18 C 7.090335 2.383650 3.637118 5.092397 4.821009 19 C 6.765680 3.645856 2.375923 4.927678 4.868216 20 C 5.590492 4.070263 1.395225 3.791381 3.897427 21 C 2.822493 5.833632 2.902754 2.402983 2.756889 22 C 1.786423 6.674074 4.208027 2.874299 3.075546 23 C 1.683882 8.408070 6.633200 4.442952 4.464715 24 C 2.573859 8.559420 6.093342 4.916697 4.986029 25 C 4.004113 9.794740 7.104983 6.380872 6.429113 26 C 4.679274 10.877104 8.455434 7.316604 7.337623 27 C 6.060477 12.061400 9.478742 8.661856 8.676090 28 C 6.776726 12.272802 9.346452 9.166094 9.193121 29 C 6.336907 11.330682 8.148173 8.445324 8.493101 30 C 5.032232 10.066216 6.939647 7.061600 7.122972 31 C 8.199915 13.586723 10.594599 10.591686 10.612065 32 H 8.340144 5.998846 5.513627 5.656390 6.136705 33 H 5.031404 6.212843 5.652186 2.821431 3.503295 34 H 4.767798 2.550123 4.551250 2.475778 1.935035 35 H 8.084160 2.595298 4.546967 6.133324 5.799784 36 H 3.767752 6.126671 2.235563 3.383374 3.713712 37 H 2.413668 9.173371 7.699896 5.215574 5.187055 38 H 4.381359 10.912682 8.831538 7.150717 7.159450 39 H 6.736561 12.917011 10.498287 9.434986 9.435574 40 H 7.174268 11.686635 8.287976 9.081987 9.136950 41 H 5.003011 9.398366 6.013645 6.650449 6.733410 42 H 4.939977 6.298427 2.373868 3.316434 4.085815 43 H 3.898628 6.774342 3.913295 2.529939 3.480642 6 7 8 9 10 6 N 0.000000 7 N 2.260844 0.000000 8 N 2.193195 1.362393 0.000000 9 N 8.039593 6.962000 6.037266 0.000000 10 N 15.579155 14.397629 13.535665 7.617613 0.000000 11 C 1.363730 1.320432 2.095577 8.049796 15.561669 12 C 1.322271 2.213334 1.350305 6.813985 14.318998 13 C 3.608418 2.451827 1.450135 4.659927 12.101692 14 C 4.400987 3.417854 2.508117 3.794640 11.404287 15 C 4.603397 3.364717 3.010962 4.677263 12.118004 16 C 4.646847 3.934109 3.649726 5.601523 12.961889 17 C 5.391831 4.574416 4.648787 6.631907 13.743944 18 C 6.070539 4.795684 5.135562 6.893323 13.748518 19 C 6.022964 4.326774 4.697170 6.192655 12.987085 20 C 5.313076 3.576327 3.657486 5.088347 12.190536 21 C 5.818544 4.639883 3.791174 2.381389 9.950169 22 C 6.773381 5.863748 4.856053 1.347018 8.919360 23 C 8.479080 7.989068 6.812720 2.305052 7.771066 24 C 8.893215 8.043183 7.003255 1.334457 6.859308 25 C 10.314418 9.355996 8.368399 2.444230 5.385048 26 C 11.282729 10.500690 9.431350 3.718451 4.827439 27 C 12.604588 11.729844 10.703728 4.867051 3.503468 28 C 13.038621 11.939049 11.028177 5.078640 2.585889 29 C 12.217505 10.951509 10.140420 4.239900 3.505327 30 C 10.851716 9.628563 8.790916 2.854855 4.827795 31 C 14.441430 13.292585 12.410738 6.477986 1.156045 32 H 2.155749 2.100249 3.136615 9.003323 16.487275 33 H 2.149036 3.240125 2.137112 6.605792 14.003499 34 H 4.479273 4.295227 3.783476 5.807371 13.182249 35 H 6.900853 5.684611 6.137920 7.826024 14.437813 36 H 6.326274 4.800162 4.203130 2.550984 9.747164 37 H 9.192970 8.884309 7.657066 3.338332 7.695956 38 H 11.109082 10.541226 9.387608 4.069911 5.623174 39 H 13.381190 12.617909 11.543500 5.824146 3.488268 40 H 12.731238 11.312917 10.606311 4.880159 3.489851 41 H 10.291363 8.912555 8.181841 2.508261 5.640747 42 H 4.211415 2.523287 2.058426 4.765699 11.975939 43 H 3.971376 3.248650 2.076782 4.519778 11.779258 11 12 13 14 15 11 C 0.000000 12 C 2.100552 0.000000 13 C 3.489505 2.531642 0.000000 14 C 4.369988 3.321390 1.561724 0.000000 15 C 4.276096 3.879502 2.591447 1.567650 0.000000 16 C 4.483262 4.128114 3.637777 2.574172 1.400713 17 C 5.016967 5.146913 4.780811 3.840200 2.396172 18 C 5.402767 5.884707 5.165578 4.378330 2.810697 19 C 5.213909 5.705307 4.494269 3.884695 2.446907 20 C 4.640045 4.759429 3.210691 2.602575 1.397102 21 C 5.724155 4.684315 2.496286 1.486524 2.449571 22 C 6.868899 5.543231 3.559174 2.577886 3.636329 23 C 8.847936 7.185951 5.621340 4.746583 5.867053 24 C 9.055482 7.618372 5.666377 4.808970 5.790825 25 C 10.421458 9.041253 6.987638 6.184263 7.075824 26 C 11.506117 9.982592 8.087661 7.310364 8.283546 27 C 12.777624 11.307744 9.328460 8.576323 9.487917 28 C 13.068565 11.772355 9.608828 8.872954 9.650577 29 C 12.130810 10.992643 8.709058 7.976856 8.641675 30 C 10.787714 9.626995 7.369065 6.601564 7.305110 31 C 14.443120 13.178639 10.981967 10.269306 11.008237 32 H 1.079431 3.142079 4.476084 5.323270 5.024852 33 H 3.157553 1.078044 2.863630 3.444784 4.282635 34 H 4.631875 3.920344 3.884958 2.812191 2.185791 35 H 6.185844 6.838142 6.236006 5.461999 3.894689 36 H 6.008372 5.291338 2.897287 2.198138 2.692502 37 H 9.670271 7.900530 6.534019 5.692940 6.828194 38 H 11.459055 9.798582 8.115752 7.347753 8.415406 39 H 13.626425 12.072391 10.194235 9.455068 10.414396 40 H 12.537421 11.547271 9.174270 8.476172 9.016765 41 H 10.114470 9.118011 6.764034 6.007922 6.579681 42 H 3.765175 3.336142 1.085745 2.191607 2.868127 43 H 4.117344 2.755576 1.090447 2.159946 3.513772 16 17 18 19 20 16 C 0.000000 17 C 1.385262 0.000000 18 C 2.437718 1.392110 0.000000 19 C 2.815192 2.396798 1.390886 0.000000 20 C 2.387337 2.702466 2.361767 1.366653 0.000000 21 C 3.562999 4.689142 5.006636 4.306905 3.031034 22 C 4.507449 5.669363 6.106222 5.517974 4.319797 23 C 6.450942 7.633358 8.247938 7.823996 6.690398 24 C 6.569118 7.643226 8.027127 7.430657 6.339357 25 C 7.884022 8.869641 9.136170 8.477421 7.464585 26 C 9.007271 10.033629 10.394118 9.802151 8.774993 27 C 10.240597 11.204915 11.477075 10.840419 9.869915 28 C 10.485358 11.345880 11.449791 10.721115 9.836838 29 C 9.543950 10.336372 10.325678 9.528621 8.692179 30 C 8.211938 9.059612 9.114412 8.336817 7.433405 31 C 11.848981 12.662760 12.707258 11.958089 11.125617 32 H 5.134771 5.420390 5.663638 5.541244 5.197878 33 H 4.466921 5.624498 6.506703 6.377785 5.347563 34 H 1.081390 2.124156 3.396709 3.894809 3.393595 35 H 3.400039 2.136515 1.087334 2.178103 3.367999 36 H 3.964077 4.871063 4.880864 3.942009 2.732957 37 H 7.307335 8.495203 9.187364 8.835004 7.716355 38 H 9.047881 10.145119 10.641207 10.136072 9.062200 39 H 11.118606 12.109812 12.442584 11.846897 10.861784 40 H 9.961117 10.654390 10.505160 9.645210 8.903448 41 H 7.553065 8.327778 8.267856 7.419428 6.562437 42 H 4.111117 5.068577 5.160607 4.241194 2.989483 43 H 4.491551 5.728202 6.198443 5.536798 4.218194 21 22 23 24 25 21 C 0.000000 22 C 1.377189 0.000000 23 C 3.792725 2.430673 0.000000 24 C 3.530481 2.232470 1.413098 0.000000 25 C 4.816811 3.620683 2.562457 1.474412 0.000000 26 C 6.027587 4.738817 3.021369 2.509612 1.403075 27 C 7.233259 6.001954 4.407179 3.781415 2.424707 28 C 7.440741 6.356787 5.225546 4.273443 2.799159 29 C 6.504056 5.579106 4.981195 3.765140 2.424188 30 C 5.135490 4.194545 3.808646 2.486874 1.403881 31 C 8.822889 7.771851 6.629179 5.703271 4.229002 32 H 6.653692 7.850715 9.887231 10.051590 11.399678 33 H 4.700668 5.313121 6.641145 7.245448 8.685204 34 H 3.893940 4.614567 6.260647 6.609239 7.985861 35 H 6.044521 7.104793 9.195014 8.944244 9.994645 36 H 1.083426 2.080747 4.455395 3.862384 4.929946 37 H 4.838248 3.492154 1.079463 2.242609 2.942589 38 H 6.201614 4.846456 2.712989 2.746782 2.167720 39 H 8.160601 6.883723 5.054919 4.653623 3.405452 40 H 6.990771 6.223174 5.925488 4.631306 3.405614 41 H 4.523747 3.820853 4.091634 2.683281 2.152266 42 H 2.704725 3.886605 6.094072 5.895625 7.091616 43 H 2.753218 3.455462 5.186328 5.351147 6.664312 26 27 28 29 30 26 C 0.000000 27 C 1.387227 0.000000 28 C 2.412763 1.402117 0.000000 29 C 2.793042 2.430025 1.403485 0.000000 30 C 2.419552 2.793413 2.413001 1.385894 0.000000 31 C 3.719544 2.452040 1.429844 2.454013 3.719969 32 H 12.516162 13.772498 14.016304 13.035101 11.704670 33 H 9.510914 10.862041 11.441748 10.772877 9.410616 34 H 8.993570 10.280134 10.663697 9.835725 8.486050 35 H 11.251601 12.290903 12.209992 11.066465 9.907326 36 H 6.251616 7.332546 7.335851 6.251669 4.947424 37 H 2.881553 4.213003 5.263864 5.304641 4.319627 38 H 1.082214 2.127188 3.384650 3.875090 3.409047 39 H 2.146025 1.082264 2.158026 3.410870 3.875670 40 H 3.875497 3.410429 2.158771 1.082464 2.145464 41 H 3.398639 3.875021 3.394647 2.141420 1.081623 42 H 8.276451 9.431925 9.563336 8.563286 7.276724 43 H 7.650281 8.903994 9.284778 8.496919 7.175555 31 32 33 34 35 31 C 0.000000 32 H 15.377988 0.000000 33 H 12.857068 4.170150 0.000000 34 H 12.052790 5.351981 4.044760 0.000000 35 H 13.426030 6.302779 7.485312 4.256634 0.000000 36 H 8.656777 6.846546 5.472920 4.529428 5.867647 37 H 6.594163 10.724433 7.250293 7.008446 10.118528 38 H 4.577319 12.497999 9.223814 8.906585 11.527532 39 H 2.675172 14.640301 11.559925 11.089770 13.259535 40 H 2.676833 13.392936 11.413087 10.351982 11.187420 41 H 4.592704 10.985509 9.013627 7.941820 9.043839 42 H 10.887600 4.610214 3.832225 4.587555 6.194150 43 H 10.658738 5.145634 2.745566 4.560612 7.277404 36 37 38 39 40 36 H 0.000000 37 H 5.532200 0.000000 38 H 6.597270 2.212670 0.000000 39 H 8.326397 4.650091 2.446620 0.000000 40 H 6.583205 6.327702 4.957512 4.304903 0.000000 41 H 4.157662 4.811195 4.304852 4.957281 2.470270 42 H 2.680929 7.068839 8.433555 10.350404 8.915035 43 H 3.295959 6.019331 7.595489 9.709425 9.042376 41 42 43 41 H 0.000000 42 H 6.567814 0.000000 43 H 6.696498 1.776081 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): 0.3066761 0.0580309 0.0548240 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 2788.4979043200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.55D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.001767 -0.001123 0.000744 Rot= 1.000000 0.000021 -0.000005 -0.000068 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3046 2947. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3014 861. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956770 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000011433 0.000015527 -0.000038789 2 9 -0.000016184 0.000005751 -0.000004544 3 9 -0.000016039 0.000005136 -0.000011727 4 8 0.000003449 0.000077126 -0.000026365 5 1 -0.000005581 -0.000006944 0.000005437 6 7 -0.000013443 0.000007663 0.000001000 7 7 -0.000012246 0.000018284 0.000017317 8 7 -0.000011152 0.000018692 -0.000004157 9 7 -0.000021589 0.000005205 0.000026918 10 7 -0.000002680 -0.000012692 -0.000017400 11 6 0.000009108 -0.000043676 0.000017660 12 6 0.000015050 0.000004277 -0.000011049 13 6 0.000009403 0.000008677 -0.000022205 14 6 0.000048644 -0.000108552 0.000036506 15 6 -0.000032371 0.000088195 -0.000030984 16 6 -0.000035868 -0.000049131 -0.000004667 17 6 0.000043662 0.000019549 0.000039126 18 6 -0.000002726 -0.000011104 -0.000010731 19 6 -0.000027503 0.000005513 -0.000032482 20 6 0.000039157 -0.000034604 0.000052303 21 6 -0.000003720 0.000034137 -0.000004681 22 6 -0.000006101 -0.000030974 -0.000015603 23 6 -0.000005079 -0.000011015 0.000048977 24 6 0.000008142 0.000009840 -0.000032512 25 6 0.000005299 -0.000014204 -0.000006159 26 6 -0.000010938 0.000015705 0.000022239 27 6 0.000007846 -0.000007103 -0.000029148 28 6 -0.000007644 0.000004266 -0.000000157 29 6 0.000004206 -0.000024071 -0.000003512 30 6 0.000001453 0.000013361 0.000013569 31 6 0.000013973 0.000014000 0.000026395 32 1 -0.000002355 0.000004654 0.000000478 33 1 -0.000001598 -0.000009106 -0.000011539 34 1 0.000008969 -0.000000838 -0.000005016 35 1 0.000003506 0.000013921 0.000005334 36 1 0.000006245 -0.000005682 0.000003601 37 1 0.000000577 0.000001027 0.000001800 38 1 0.000002044 -0.000008787 -0.000001543 39 1 -0.000000176 -0.000005999 0.000006436 40 1 0.000000559 0.000005111 0.000003208 41 1 0.000002848 -0.000002563 -0.000001020 42 1 -0.000008375 -0.000001826 -0.000000007 43 1 -0.000002207 -0.000006746 -0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108552 RMS 0.000022913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066750 RMS 0.000010591 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.99D-07 DEPred=-2.08D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 4.85D-03 DXMaxT set to 6.56D-02 ITU= 0 0 -1 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00385 0.00788 0.01012 0.01081 Eigenvalues --- 0.01155 0.01453 0.01527 0.01598 0.01755 Eigenvalues --- 0.01765 0.01778 0.01973 0.02048 0.02051 Eigenvalues --- 0.02067 0.02103 0.02113 0.02121 0.02140 Eigenvalues --- 0.02155 0.02157 0.02187 0.02189 0.02192 Eigenvalues --- 0.02250 0.02270 0.02283 0.02316 0.02427 Eigenvalues --- 0.02452 0.02480 0.02565 0.03307 0.04621 Eigenvalues --- 0.04864 0.05436 0.06109 0.06759 0.07607 Eigenvalues --- 0.07800 0.08672 0.09468 0.12315 0.12963 Eigenvalues --- 0.15649 0.15811 0.15927 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16027 0.16094 Eigenvalues --- 0.16156 0.17520 0.20430 0.20960 0.22030 Eigenvalues --- 0.22126 0.22789 0.23030 0.23583 0.23788 Eigenvalues --- 0.23815 0.23967 0.24375 0.24836 0.24916 Eigenvalues --- 0.24992 0.25207 0.25330 0.25631 0.25787 Eigenvalues --- 0.26599 0.26997 0.28377 0.31535 0.33384 Eigenvalues --- 0.34606 0.34981 0.35154 0.35263 0.35456 Eigenvalues --- 0.35529 0.35543 0.35590 0.35701 0.35757 Eigenvalues --- 0.35993 0.36070 0.36219 0.36621 0.37955 Eigenvalues --- 0.38994 0.40556 0.41190 0.41471 0.42065 Eigenvalues --- 0.42289 0.43585 0.43940 0.44822 0.45250 Eigenvalues --- 0.45504 0.45976 0.46402 0.46821 0.47768 Eigenvalues --- 0.48353 0.49423 0.50405 0.51159 0.51518 Eigenvalues --- 0.52906 0.53514 0.54242 0.54267 0.54837 Eigenvalues --- 0.59952 0.64461 1.30694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.91781650D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65010 -0.33717 -0.14931 -0.22920 -0.04954 RFO-DIIS coefs: 0.02659 0.01747 0.02915 0.04192 0.00000 Iteration 1 RMS(Cart)= 0.00153208 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37585 -0.00001 -0.00015 0.00002 -0.00013 3.37572 R2 3.18208 0.00004 -0.00002 0.00013 0.00011 3.18219 R3 2.58488 0.00001 0.00005 -0.00003 0.00002 2.58490 R4 2.63659 -0.00002 -0.00005 -0.00008 -0.00013 2.63647 R5 1.82438 0.00001 0.00000 -0.00000 -0.00000 1.82438 R6 2.68226 -0.00007 -0.00025 0.00003 -0.00022 2.68204 R7 2.57708 -0.00002 -0.00004 -0.00001 -0.00005 2.57703 R8 2.49873 -0.00002 0.00009 -0.00009 0.00000 2.49873 R9 2.57455 -0.00002 0.00004 -0.00006 -0.00002 2.57453 R10 2.49526 0.00001 0.00002 0.00001 0.00002 2.49528 R11 2.55171 0.00002 -0.00005 0.00006 0.00001 2.55171 R12 2.74036 -0.00002 0.00006 -0.00007 -0.00001 2.74034 R13 2.54549 0.00002 0.00007 -0.00003 0.00004 2.54553 R14 2.52176 -0.00001 -0.00006 0.00006 -0.00000 2.52176 R15 2.18461 -0.00002 -0.00002 0.00000 -0.00002 2.18459 R16 2.03983 0.00000 0.00005 -0.00004 0.00001 2.03984 R17 2.03721 0.00000 0.00004 -0.00003 0.00001 2.03722 R18 2.95123 -0.00001 0.00005 -0.00006 -0.00001 2.95122 R19 2.05176 -0.00000 0.00001 -0.00001 -0.00001 2.05176 R20 2.06065 0.00000 0.00003 -0.00002 0.00001 2.06066 R21 2.96243 0.00004 -0.00001 0.00022 0.00022 2.96265 R22 2.80912 0.00001 -0.00009 0.00003 -0.00006 2.80906 R23 2.64696 0.00002 0.00009 -0.00002 0.00008 2.64704 R24 2.64014 -0.00002 -0.00013 0.00006 -0.00007 2.64007 R25 2.61777 -0.00001 0.00000 -0.00003 -0.00003 2.61774 R26 2.04353 0.00000 0.00004 -0.00003 0.00002 2.04355 R27 2.63071 -0.00001 -0.00013 0.00009 -0.00004 2.63067 R28 2.62839 -0.00002 0.00007 -0.00010 -0.00003 2.62836 R29 2.05476 0.00000 0.00006 -0.00004 0.00002 2.05478 R30 2.58260 0.00003 0.00020 -0.00007 0.00013 2.58273 R31 2.60251 0.00001 0.00003 0.00001 0.00004 2.60255 R32 2.04738 -0.00001 0.00003 -0.00003 0.00000 2.04738 R33 2.67037 0.00000 0.00010 -0.00009 0.00001 2.67038 R34 2.03989 -0.00000 0.00004 -0.00003 0.00001 2.03990 R35 2.78624 0.00001 -0.00008 0.00008 0.00000 2.78624 R36 2.65143 0.00000 -0.00002 0.00003 0.00001 2.65144 R37 2.65295 0.00001 -0.00004 0.00005 0.00001 2.65296 R38 2.62148 -0.00002 0.00001 -0.00004 -0.00003 2.62145 R39 2.04509 0.00001 0.00006 -0.00003 0.00003 2.04512 R40 2.64962 0.00000 -0.00002 0.00002 0.00000 2.64962 R41 2.04518 0.00001 0.00004 -0.00001 0.00003 2.04521 R42 2.65220 -0.00001 -0.00003 0.00001 -0.00003 2.65218 R43 2.70201 0.00001 0.00009 -0.00005 0.00004 2.70205 R44 2.61896 -0.00001 0.00004 -0.00004 0.00000 2.61896 R45 2.04556 0.00001 0.00003 -0.00001 0.00002 2.04558 R46 2.04397 0.00000 0.00003 -0.00002 0.00001 2.04398 A1 1.55108 0.00000 0.00000 0.00001 0.00002 1.55110 A2 1.92386 0.00001 0.00015 0.00002 0.00016 1.92403 A3 1.79566 -0.00001 0.00016 -0.00017 -0.00001 1.79566 A4 1.79268 -0.00002 0.00016 -0.00018 -0.00002 1.79266 A5 1.90861 0.00000 -0.00005 0.00006 0.00001 1.90862 A6 2.11699 -0.00000 0.00011 -0.00008 0.00003 2.11702 A7 2.25754 -0.00000 -0.00006 0.00002 -0.00004 2.25750 A8 1.96739 -0.00000 -0.00006 0.00003 -0.00002 1.96736 A9 2.00287 0.00002 -0.00021 0.00023 0.00003 2.00290 A10 2.15441 -0.00001 0.00009 -0.00009 0.00000 2.15441 A11 2.12588 -0.00001 0.00012 -0.00014 -0.00002 2.12586 A12 1.92495 0.00000 -0.00007 0.00007 -0.00000 1.92495 A13 2.21308 -0.00001 -0.00003 -0.00007 -0.00010 2.21298 A14 2.14516 0.00001 0.00010 -0.00000 0.00010 2.14526 A15 1.96719 -0.00000 0.00008 -0.00007 0.00001 1.96720 A16 1.87905 0.00001 -0.00003 0.00008 0.00006 1.87911 A17 1.89954 -0.00000 -0.00007 -0.00000 -0.00007 1.89948 A18 1.92785 -0.00000 -0.00013 0.00008 -0.00005 1.92780 A19 1.88027 -0.00000 0.00008 -0.00008 0.00000 1.88027 A20 1.90940 0.00000 0.00006 -0.00001 0.00005 1.90945 A21 1.82822 -0.00001 0.00015 -0.00004 0.00011 1.82833 A22 1.95930 -0.00001 0.00002 -0.00006 -0.00004 1.95926 A23 1.94688 0.00001 0.00014 -0.00002 0.00012 1.94701 A24 1.95143 0.00001 -0.00006 0.00008 0.00002 1.95145 A25 1.91864 0.00001 0.00006 0.00008 0.00014 1.91879 A26 1.86088 -0.00002 -0.00030 -0.00003 -0.00033 1.86055 A27 2.09729 -0.00004 0.00012 -0.00020 -0.00008 2.09722 A28 2.14085 0.00002 -0.00020 0.00015 -0.00004 2.14081 A29 2.04451 0.00002 0.00008 0.00005 0.00012 2.04463 A30 2.07085 -0.00003 -0.00017 0.00003 -0.00014 2.07071 A31 2.14531 0.00001 0.00020 -0.00007 0.00013 2.14544 A32 2.06598 0.00002 -0.00005 0.00004 -0.00000 2.06597 A33 2.05553 0.00000 0.00003 -0.00002 0.00002 2.05555 A34 2.08489 -0.00002 -0.00014 0.00003 -0.00011 2.08478 A35 2.14211 0.00002 0.00012 -0.00003 0.00009 2.14219 A36 2.07537 -0.00000 0.00010 -0.00008 0.00002 2.07539 A37 2.06818 0.00001 0.00000 0.00007 0.00007 2.06825 A38 2.13885 -0.00001 -0.00011 0.00001 -0.00010 2.13875 A39 2.05676 0.00000 -0.00022 0.00020 -0.00002 2.05674 A40 2.03656 0.00003 -0.00015 0.00022 0.00007 2.03664 A41 2.07148 -0.00001 0.00008 -0.00008 0.00000 2.07148 A42 2.17445 -0.00002 0.00009 -0.00016 -0.00007 2.17438 A43 2.23971 -0.00001 0.00003 -0.00005 -0.00002 2.23969 A44 2.03713 0.00001 -0.00002 0.00005 0.00003 2.03716 A45 2.00635 0.00000 -0.00002 0.00000 -0.00001 2.00633 A46 1.95912 0.00000 0.00007 -0.00003 0.00004 1.95915 A47 2.19568 -0.00000 -0.00003 0.00002 -0.00001 2.19567 A48 2.12733 -0.00000 -0.00004 0.00002 -0.00002 2.12731 A49 1.95697 -0.00001 -0.00003 -0.00003 -0.00006 1.95691 A50 2.09675 0.00001 0.00000 0.00002 0.00002 2.09677 A51 2.22944 0.00000 0.00003 0.00001 0.00004 2.22948 A52 1.99016 0.00001 0.00001 0.00002 0.00003 1.99019 A53 2.10974 -0.00000 -0.00006 0.00003 -0.00003 2.10971 A54 2.18324 -0.00001 0.00005 -0.00005 0.00000 2.18324 A55 2.11883 0.00001 0.00002 0.00001 0.00002 2.11885 A56 2.08601 0.00000 -0.00000 0.00002 0.00001 2.08602 A57 2.07834 -0.00001 -0.00001 -0.00002 -0.00004 2.07831 A58 2.10624 0.00000 0.00000 0.00002 0.00002 2.10627 A59 2.10997 -0.00000 -0.00002 0.00001 -0.00001 2.10996 A60 2.06695 -0.00000 0.00002 -0.00003 -0.00001 2.06694 A61 2.09026 0.00000 0.00004 -0.00002 0.00002 2.09028 A62 2.09762 -0.00000 0.00001 -0.00000 0.00001 2.09763 A63 2.09530 -0.00000 -0.00005 0.00003 -0.00003 2.09528 A64 2.09483 -0.00001 -0.00006 0.00002 -0.00004 2.09479 A65 2.09362 0.00000 0.00004 -0.00002 0.00003 2.09365 A66 2.09474 0.00000 0.00002 -0.00001 0.00001 2.09475 A67 2.09055 0.00001 0.00004 -0.00001 0.00003 2.09058 A68 2.09423 -0.00000 -0.00006 0.00003 -0.00003 2.09420 A69 2.09840 -0.00000 0.00002 -0.00002 -0.00000 2.09840 A70 2.10615 0.00000 -0.00001 0.00001 0.00000 2.10615 A71 2.08416 -0.00000 -0.00002 0.00000 -0.00002 2.08414 A72 2.09288 0.00000 0.00003 -0.00001 0.00002 2.09289 A73 3.14184 -0.00001 0.00013 -0.00014 -0.00002 3.14182 A74 3.14179 -0.00002 0.00001 -0.00014 -0.00013 3.14166 D1 -0.00748 -0.00000 0.00011 -0.00006 0.00004 -0.00744 D2 3.08535 -0.00000 0.00002 -0.00004 -0.00002 3.08533 D3 0.00164 0.00000 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0.00012 -0.00027 -0.37128 D22 -2.43898 -0.00000 -0.00042 0.00009 -0.00033 -2.43931 D23 -1.37078 0.00000 -0.00049 0.00013 -0.00036 -1.37114 D24 2.78194 0.00000 -0.00035 0.00001 -0.00034 2.78160 D25 0.71397 -0.00000 -0.00038 -0.00002 -0.00040 0.71357 D26 0.01157 0.00000 -0.00015 0.00012 -0.00003 0.01155 D27 -3.08345 0.00000 -0.00007 0.00010 0.00003 -3.08341 D28 -0.01051 -0.00000 0.00012 -0.00013 -0.00001 -0.01052 D29 3.14157 0.00000 -0.00009 0.00004 -0.00005 3.14152 D30 1.14139 -0.00001 -0.00013 -0.00013 -0.00026 1.14113 D31 -0.98477 -0.00000 -0.00022 -0.00007 -0.00029 -0.98506 D32 -3.04803 0.00000 0.00016 -0.00013 0.00002 -3.04801 D33 -3.03909 -0.00001 -0.00020 -0.00002 -0.00021 -3.03930 D34 1.11794 0.00000 -0.00029 0.00004 -0.00024 1.11769 D35 -0.94533 0.00001 0.00009 -0.00002 0.00006 -0.94526 D36 -0.95449 -0.00001 -0.00015 -0.00003 -0.00018 -0.95467 D37 -3.08065 0.00000 -0.00024 0.00003 -0.00021 -3.08086 D38 1.13928 0.00001 0.00013 -0.00004 0.00010 1.13937 D39 -0.02660 0.00000 0.00025 0.00005 0.00030 -0.02630 D40 -3.13212 0.00000 0.00029 -0.00010 0.00019 -3.13194 D41 2.02228 -0.00000 0.00042 0.00000 0.00042 2.02270 D42 -1.08324 -0.00001 0.00046 -0.00015 0.00031 -1.08293 D43 -2.16349 0.00001 0.00027 0.00013 0.00039 -2.16310 D44 1.01417 0.00000 0.00031 -0.00002 0.00028 1.01445 D45 0.09816 0.00000 -0.00083 -0.00008 -0.00091 0.09725 D46 -3.04359 0.00001 -0.00075 0.00018 -0.00057 -3.04416 D47 -1.92194 -0.00000 -0.00114 -0.00007 -0.00121 -1.92315 D48 1.21949 0.00000 -0.00106 0.00020 -0.00086 1.21863 D49 2.24285 -0.00001 -0.00092 -0.00019 -0.00111 2.24173 D50 -0.89891 -0.00001 -0.00084 0.00007 -0.00076 -0.89967 D51 -3.12315 0.00000 -0.00001 0.00000 -0.00001 -3.12315 D52 -0.03154 -0.00000 -0.00025 -0.00006 -0.00031 -0.03184 D53 -0.01567 0.00000 -0.00005 0.00015 0.00010 -0.01558 D54 3.07594 -0.00000 -0.00029 0.00009 -0.00020 3.07573 D55 0.05782 -0.00000 -0.00030 0.00024 -0.00006 0.05775 D56 -3.12419 -0.00000 0.00013 -0.00009 0.00004 -3.12415 D57 -3.04873 -0.00000 -0.00026 0.00009 -0.00017 -3.04890 D58 0.05245 -0.00001 0.00016 -0.00023 -0.00007 0.05238 D59 3.13798 0.00000 -0.00020 0.00025 0.00005 3.13803 D60 -0.04276 0.00000 -0.00001 -0.00004 -0.00005 -0.04281 D61 0.04407 0.00001 0.00002 0.00031 0.00033 0.04440 D62 -3.13666 0.00001 0.00021 0.00002 0.00023 -3.13644 D63 -3.11418 -0.00000 0.00017 -0.00030 -0.00013 -3.11431 D64 0.06912 -0.00000 0.00022 -0.00020 0.00002 0.06914 D65 0.06719 -0.00000 -0.00002 -0.00001 -0.00003 0.06716 D66 -3.03270 0.00000 0.00003 0.00010 0.00012 -3.03258 D67 -0.03076 0.00000 0.00013 -0.00006 0.00007 -0.03069 D68 3.06736 -0.00000 0.00008 -0.00017 -0.00009 3.06727 D69 3.07164 0.00000 0.00023 -0.00014 0.00009 3.07173 D70 -0.02879 0.00000 -0.00020 0.00018 -0.00001 -0.02880 D71 0.05976 0.00001 0.00035 0.00026 0.00062 0.06038 D72 -3.13498 0.00001 0.00026 0.00029 0.00055 -3.13443 D73 -3.08167 0.00001 0.00027 0.00001 0.00027 -3.08140 D74 0.00677 0.00001 0.00018 0.00003 0.00021 0.00698 D75 0.00460 -0.00000 -0.00004 0.00008 0.00005 0.00465 D76 3.13520 -0.00000 0.00018 -0.00010 0.00008 3.13528 D77 -3.12903 -0.00000 -0.00017 0.00010 -0.00008 -3.12911 D78 0.00156 -0.00000 0.00005 -0.00009 -0.00004 0.00152 D79 -3.03295 -0.00001 -0.00100 -0.00039 -0.00139 -3.03433 D80 0.10723 -0.00001 -0.00098 -0.00037 -0.00135 0.10589 D81 0.12035 -0.00001 -0.00123 -0.00019 -0.00143 0.11892 D82 -3.02266 -0.00001 -0.00121 -0.00017 -0.00139 -3.02404 D83 -3.14128 0.00000 0.00003 0.00001 0.00005 -3.14123 D84 0.00801 0.00000 -0.00000 0.00000 -0.00000 0.00801 D85 0.00172 0.00000 0.00001 -0.00001 0.00000 0.00172 D86 -3.13217 -0.00000 -0.00003 -0.00002 -0.00004 -3.13222 D87 3.14015 -0.00000 -0.00002 -0.00002 -0.00004 3.14011 D88 0.00119 -0.00000 -0.00005 -0.00001 -0.00006 0.00113 D89 -0.00282 -0.00000 0.00000 0.00000 0.00000 -0.00282 D90 3.14140 -0.00000 -0.00003 0.00001 -0.00002 3.14138 D91 0.00026 -0.00000 -0.00001 0.00002 0.00000 0.00026 D92 -3.13930 -0.00000 0.00000 -0.00002 -0.00002 -3.13932 D93 3.13434 -0.00000 0.00002 0.00003 0.00005 3.13439 D94 -0.00522 0.00000 0.00004 -0.00001 0.00003 -0.00519 D95 -0.00118 0.00000 0.00000 -0.00002 -0.00002 -0.00120 D96 3.14072 0.00000 -0.00000 -0.00002 -0.00003 3.14069 D97 3.13838 0.00000 -0.00001 0.00002 0.00000 3.13838 D98 -0.00291 0.00000 -0.00002 0.00001 -0.00000 -0.00291 D99 0.00009 -0.00000 0.00001 0.00002 0.00003 0.00012 D100 3.14140 0.00000 0.00002 0.00001 0.00003 3.14142 D101 3.14138 -0.00000 0.00002 0.00002 0.00003 3.14141 D102 -0.00050 -0.00000 0.00003 0.00001 0.00004 -0.00047 D103 0.00193 0.00000 -0.00001 -0.00001 -0.00002 0.00191 D104 3.14087 0.00000 0.00002 -0.00001 0.00001 3.14088 D105 -3.13938 -0.00000 -0.00002 0.00000 -0.00002 -3.13940 D106 -0.00043 0.00000 0.00001 -0.00000 0.00001 -0.00042 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008044 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-9.458970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105630 5.344277 7.709826 2 9 0 -0.414027 7.455912 1.433013 3 9 0 2.928303 10.177954 4.787527 4 8 0 2.674610 5.921978 5.020605 5 1 0 1.741189 5.722941 4.875199 6 7 0 5.317071 6.037347 1.686022 7 7 0 4.960900 8.107484 2.522159 8 7 0 4.776112 7.164522 3.487953 9 7 0 1.861411 7.730981 8.745171 10 7 0 -0.017943 9.130362 15.993485 11 6 0 5.281467 7.382711 1.465979 12 6 0 4.992831 5.938965 2.964142 13 6 0 4.393039 7.533092 4.837130 14 6 0 2.869393 7.325010 5.109467 15 6 0 1.981693 8.113769 4.085879 16 6 0 1.146396 7.422089 3.199330 17 6 0 0.392235 8.149494 2.293221 18 6 0 0.391966 9.541180 2.259706 19 6 0 1.240239 10.234586 3.116525 20 6 0 2.010073 9.506509 3.979766 21 6 0 2.520739 7.840367 6.459468 22 6 0 2.160932 7.125050 7.579991 23 6 0 1.692979 5.508785 9.334115 24 6 0 1.607409 6.863508 9.726875 25 6 0 1.259279 7.333219 11.080416 26 6 0 1.114860 6.437297 12.150510 27 6 0 0.786518 6.895609 13.417985 28 6 0 0.596208 8.267802 13.634313 29 6 0 0.739319 9.172781 12.571174 30 6 0 1.068817 8.705241 11.308818 31 6 0 0.256587 8.744614 14.938851 32 1 0 5.502267 7.835319 0.511212 33 1 0 4.906136 5.031945 3.540329 34 1 0 1.097062 6.342557 3.159359 35 1 0 -0.302082 10.043949 1.590502 36 1 0 2.549163 8.915169 6.592917 37 1 0 1.521719 4.632780 9.941187 38 1 0 1.263446 5.374644 12.009403 39 1 0 0.679194 6.197640 14.238138 40 1 0 0.592115 10.232026 12.738762 41 1 0 1.179000 9.400727 10.487798 42 1 0 4.666225 8.573505 4.984597 43 1 0 4.944521 6.910301 5.542175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085623 0.000000 3 F 5.707982 5.462001 0.000000 4 O 2.808805 4.976289 4.269897 0.000000 5 H 2.882935 4.415516 4.611298 0.965419 0.000000 6 N 6.861480 5.909469 5.698261 4.256214 4.801733 7 N 6.534506 5.522738 3.681058 4.030607 4.646438 8 N 5.316858 5.589743 3.766173 2.882577 3.635019 9 N 2.613033 7.662958 4.773770 4.219736 4.361577 10 N 9.352166 14.661787 11.634058 11.745112 11.761009 11 C 7.295669 5.696061 4.937960 4.643793 5.187600 12 C 5.586689 5.820619 5.055298 3.098948 3.777828 13 C 4.274989 5.890828 3.023774 2.362700 3.210982 14 C 3.356859 4.930953 2.871656 1.419273 1.973411 15 C 4.562723 3.634549 2.376814 2.481491 2.529214 16 C 5.057866 2.357104 3.645868 2.811195 2.459557 17 C 6.335975 1.367872 4.094858 4.196390 3.791365 18 C 7.089037 2.383567 3.637082 5.092313 4.820804 19 C 6.764794 3.645798 2.375924 4.927630 4.868144 20 C 5.589871 4.070278 1.395157 3.791283 3.897369 21 C 2.822441 5.833174 2.902725 2.402961 2.757009 22 C 1.786356 6.672722 4.207961 2.874318 3.075385 23 C 1.683942 8.405843 6.633147 4.443050 4.464317 24 C 2.573864 8.557178 6.093232 4.916744 4.985735 25 C 4.004133 9.792210 7.104830 6.380914 6.428837 26 C 4.679316 10.873813 8.455449 7.316687 7.337080 27 C 6.060509 12.057976 9.478704 8.661918 8.675583 28 C 6.776792 12.269941 9.346281 9.166166 9.192898 29 C 6.336952 11.328569 8.147833 8.445364 8.493125 30 C 5.032277 10.064352 6.939295 7.061639 7.123037 31 C 8.200004 13.583745 10.594428 10.591776 10.611863 32 H 8.340411 5.999683 5.513628 5.656071 6.136141 33 H 5.032403 6.214542 5.652322 2.821894 3.503747 34 H 4.766605 2.550141 4.551335 2.475840 1.934665 35 H 8.082705 2.595240 4.546902 6.133266 5.799595 36 H 3.767688 6.126543 2.235577 3.383355 3.713986 37 H 2.413743 9.170944 7.699847 5.215680 5.186604 38 H 4.381388 10.908970 8.831706 7.150822 7.158661 39 H 6.736602 12.913156 10.498354 9.435072 9.434924 40 H 7.174331 11.684994 8.287511 9.082029 9.137168 41 H 5.003055 9.397295 6.013088 6.650469 6.733753 42 H 4.940793 6.298550 2.373493 3.316387 4.085770 43 H 3.900057 6.774728 3.913079 2.530082 3.480807 6 7 8 9 10 6 N 0.000000 7 N 2.260851 0.000000 8 N 2.193198 1.362381 0.000000 9 N 8.039998 6.962360 6.037772 0.000000 10 N 15.579878 14.398326 13.536463 7.617631 0.000000 11 C 1.363704 1.320445 2.095559 8.050137 15.562341 12 C 1.322272 2.213333 1.350309 6.814499 14.319799 13 C 3.608403 2.451833 1.450127 4.660588 12.102573 14 C 4.401042 3.417723 2.508115 3.794626 11.404291 15 C 4.603867 3.364660 3.011206 4.676537 12.117058 16 C 4.647810 3.934307 3.650271 5.600269 12.960103 17 C 5.392946 4.574591 4.649294 6.630331 13.741455 18 C 6.071459 4.795782 5.135934 6.891832 13.746035 19 C 6.023596 4.326795 4.697408 6.191571 12.985316 20 C 5.313435 3.576210 3.657561 5.087601 12.189494 21 C 5.818603 4.639843 3.791224 2.381410 9.950199 22 C 6.773713 5.864015 4.856491 1.347037 8.919397 23 C 8.479785 7.989699 6.813574 2.305077 7.771118 24 C 8.893788 8.043713 7.003959 1.334455 6.859358 25 C 10.315018 9.356562 8.369114 2.444207 5.385097 26 C 11.283796 10.501747 9.432578 3.718507 4.827453 27 C 12.605613 11.730862 10.704892 4.867076 3.503496 28 C 13.039292 11.939690 11.028937 5.078644 2.585901 29 C 12.217745 10.951681 10.140696 4.239833 3.505347 30 C 10.851891 9.628656 8.791120 2.854764 4.827823 31 C 14.442136 13.293259 12.411522 6.478008 1.156037 32 H 2.155731 2.100252 3.136599 9.003598 16.487893 33 H 2.148990 3.240156 2.137180 6.606475 14.004451 34 H 4.480217 4.295374 3.784046 5.806311 13.180663 35 H 6.901946 5.684793 6.138361 7.824309 14.434725 36 H 6.326199 4.799990 4.202959 2.550980 9.747154 37 H 9.193762 8.885016 7.658004 3.338367 7.696045 38 H 11.110502 10.542646 9.389228 4.070025 5.623191 39 H 13.382496 12.619218 11.544959 5.824213 3.488280 40 H 12.731206 11.312778 10.606266 4.880073 3.489850 41 H 10.291123 8.912163 8.181543 2.508084 5.640777 42 H 4.211448 2.523412 2.058458 4.766418 11.976942 43 H 3.971242 3.248694 2.076733 4.520870 11.780687 11 12 13 14 15 11 C 0.000000 12 C 2.100525 0.000000 13 C 3.489496 2.531615 0.000000 14 C 4.369947 3.321524 1.561718 0.000000 15 C 4.276311 3.880080 2.591555 1.567764 0.000000 16 C 4.483846 4.129169 3.638049 2.574250 1.400753 17 C 5.017657 5.148015 4.780990 3.840225 2.396096 18 C 5.403352 5.885587 5.165667 4.378378 2.810630 19 C 5.214310 5.705920 4.494297 3.884790 2.446889 20 C 4.640223 4.759802 3.210604 2.602613 1.397065 21 C 5.724160 4.684429 2.496378 1.486492 2.449336 22 C 6.869154 5.543691 3.559788 2.577866 3.635727 23 C 8.848526 7.186838 5.622368 4.746607 5.866284 24 C 9.055975 7.619083 5.667247 4.808956 5.789999 25 C 10.421989 9.041972 6.988492 6.184236 7.074934 26 C 11.507112 9.983804 8.089051 7.310452 8.282526 27 C 12.778587 11.308893 9.329761 8.576376 9.486863 28 C 13.069177 11.773119 9.609690 8.872950 9.649657 29 C 12.130986 10.992952 8.709402 7.976751 8.640905 30 C 10.787817 9.627242 7.369337 6.601445 7.304385 31 C 14.443770 13.179428 10.982841 10.269315 11.007314 32 H 1.079437 3.142061 4.476080 5.323192 5.024959 33 H 3.157516 1.078051 2.863686 3.445092 4.283414 34 H 4.632354 3.921481 3.885326 2.812346 2.185910 35 H 6.186576 6.839144 6.236118 5.462051 3.894628 36 H 6.008278 5.291248 2.897033 2.198131 2.692490 37 H 9.670935 7.901512 6.535112 5.692965 6.827408 38 H 11.460394 9.800180 8.117558 7.347933 8.414329 39 H 13.627669 12.073829 10.195833 9.455188 10.413281 40 H 12.537315 11.547289 9.174261 8.476019 9.016115 41 H 10.114140 9.117812 6.763738 6.007701 6.579144 42 H 3.765260 3.336121 1.085742 2.191560 2.868060 43 H 4.117290 2.755373 1.090454 2.159948 3.513899 16 17 18 19 20 16 C 0.000000 17 C 1.385248 0.000000 18 C 2.437746 1.392090 0.000000 19 C 2.815280 2.396779 1.390869 0.000000 20 C 2.387431 2.702466 2.361795 1.366720 0.000000 21 C 3.562622 4.688679 5.006241 4.306650 3.030798 22 C 4.506407 5.668131 6.105109 5.517193 4.319228 23 C 6.449425 7.631479 8.246219 7.822826 6.689649 24 C 6.567602 7.641311 8.025326 7.429382 6.338522 25 C 7.882395 8.867518 9.134126 8.475957 7.463653 26 C 9.005245 10.030950 10.391567 9.800409 8.773969 27 C 10.238535 11.202145 11.474402 10.838575 9.868833 28 C 10.483645 11.343543 11.447484 10.719462 9.835837 29 C 9.542646 10.334597 10.323892 9.527263 8.691288 30 C 8.210743 9.058014 9.112813 8.335583 7.432563 31 C 11.847244 12.660353 12.704864 11.956378 11.124601 32 H 5.135206 5.420949 5.664129 5.541572 5.197996 33 H 4.468189 5.625806 6.507759 6.378549 5.348085 34 H 1.081398 2.124147 3.396723 3.894898 3.393708 35 H 3.400083 2.136551 1.087343 2.178037 3.368009 36 H 3.964022 4.870932 4.880789 3.942010 2.732921 37 H 7.305734 8.493197 9.185526 8.833769 7.715586 38 H 9.045614 10.142140 10.638426 10.134242 9.061172 39 H 11.116332 12.106738 12.439638 11.844913 10.860665 40 H 9.960107 10.652991 10.503711 9.644040 8.902639 41 H 7.552339 8.326804 8.266840 7.418540 6.561733 42 H 4.111220 5.068558 5.160496 4.241022 2.989202 43 H 4.491837 5.728404 6.198539 5.536818 4.218105 21 22 23 24 25 21 C 0.000000 22 C 1.377211 0.000000 23 C 3.792764 2.430688 0.000000 24 C 3.530492 2.232466 1.413102 0.000000 25 C 4.816808 3.620675 2.562464 1.474413 0.000000 26 C 6.027691 4.738873 3.021330 2.509634 1.403080 27 C 7.233329 6.001985 4.407147 3.781426 2.424713 28 C 7.440760 6.356812 5.225589 4.273481 2.799196 29 C 6.503978 5.579076 4.981254 3.765151 2.424193 30 C 5.135395 4.194505 3.808722 2.486887 1.403884 31 C 8.822924 7.771894 6.629244 5.703330 4.229060 32 H 6.653667 7.850900 9.887722 10.052004 11.400137 33 H 4.700928 5.313765 6.642267 7.246349 8.686100 34 H 3.893715 4.613687 6.259226 6.607883 7.984414 35 H 6.044082 7.103548 9.193016 8.942144 9.992216 36 H 1.083427 2.080760 4.455409 3.862371 4.929910 37 H 4.838287 3.492170 1.079467 2.242636 2.942632 38 H 6.201802 4.846555 2.712869 2.746809 2.167729 39 H 8.160731 6.883789 5.054871 4.653649 3.405472 40 H 6.990648 6.223135 5.925583 4.631328 3.405629 41 H 4.523541 3.820763 4.091744 2.683285 2.152262 42 H 2.704782 3.887234 6.095163 5.896580 7.092574 43 H 2.753392 3.456469 5.188023 5.352590 6.665732 26 27 28 29 30 26 C 0.000000 27 C 1.387210 0.000000 28 C 2.412762 1.402117 0.000000 29 C 2.793003 2.429986 1.403471 0.000000 30 C 2.419533 2.793393 2.413014 1.385895 0.000000 31 C 3.719569 2.452077 1.429864 2.454028 3.720001 32 H 12.517070 13.773384 14.016855 13.035227 11.704723 33 H 9.512308 10.863359 11.442672 10.773349 9.411033 34 H 8.991668 10.278215 10.662180 9.834654 8.485091 35 H 11.248531 12.287655 12.207170 11.064295 9.905412 36 H 6.251713 7.332605 7.335828 6.251517 4.947244 37 H 2.881479 4.212960 5.263946 5.304771 4.319777 38 H 1.082229 2.127180 3.384657 3.875067 3.409044 39 H 2.146026 1.082279 2.158023 3.410843 3.875665 40 H 3.875471 3.410399 2.158751 1.082476 2.145473 41 H 3.398624 3.875004 3.394661 2.141433 1.081626 42 H 8.278037 9.433424 9.564313 8.563637 7.276983 43 H 7.652459 8.906042 9.286190 8.497609 7.176146 31 32 33 34 35 31 C 0.000000 32 H 15.378580 0.000000 33 H 12.858014 4.170111 0.000000 34 H 12.051254 5.352275 4.046218 0.000000 35 H 13.423070 6.303442 7.486491 4.256668 0.000000 36 H 8.656767 6.846461 5.472937 4.529487 5.867529 37 H 6.594269 10.724991 7.251523 7.006916 10.116370 38 H 4.577349 12.499236 9.225608 8.904371 11.524183 39 H 2.675195 14.641465 11.561530 11.087604 13.255930 40 H 2.676820 13.392788 11.413273 10.351228 11.185646 41 H 4.592734 10.985144 9.013607 7.941356 9.042633 42 H 10.888589 4.610320 3.832247 4.587761 6.194043 43 H 10.660157 5.145612 2.745375 4.561040 7.277521 36 37 38 39 40 36 H 0.000000 37 H 5.532215 0.000000 38 H 6.597477 2.212371 0.000000 39 H 8.326533 4.649991 2.446616 0.000000 40 H 6.582975 6.327886 4.957501 4.304879 0.000000 41 H 4.157308 4.811398 4.304853 4.957280 2.470290 42 H 2.680556 7.070008 8.435610 10.352254 8.914940 43 H 3.295648 6.021128 7.598263 9.711882 9.042575 41 42 43 41 H 0.000000 42 H 6.567363 0.000000 43 H 6.696309 1.776116 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): 0.3066290 0.0580358 0.0548297 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 2788.5155583852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.56D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.001310 -0.000788 0.000502 Rot= 1.000000 0.000013 -0.000005 -0.000052 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 948 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2163 432. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956779 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.000000930 0.000000070 -0.000008024 2 9 -0.000009051 -0.000002078 -0.000003399 3 9 0.000000743 0.000014050 -0.000005386 4 8 0.000008317 0.000022061 -0.000021027 5 1 -0.000001318 0.000002289 0.000005055 6 7 0.000005167 0.000003272 0.000009330 7 7 0.000002509 0.000011448 0.000010086 8 7 -0.000009789 0.000004695 0.000001206 9 7 -0.000004948 -0.000005724 0.000002714 10 7 -0.000002790 -0.000004969 0.000001099 11 6 -0.000008751 -0.000016742 -0.000000406 12 6 -0.000001274 -0.000004899 -0.000015887 13 6 -0.000001342 0.000000592 -0.000012539 14 6 0.000035736 -0.000049486 0.000009066 15 6 -0.000017460 0.000037791 -0.000013754 16 6 -0.000015045 -0.000012360 -0.000007787 17 6 0.000015758 -0.000007631 0.000016322 18 6 -0.000001198 0.000022404 -0.000000810 19 6 0.000004529 -0.000009383 -0.000003176 20 6 -0.000012575 -0.000008564 0.000007827 21 6 -0.000010849 0.000022545 0.000012544 22 6 -0.000002620 -0.000002773 -0.000005051 23 6 0.000003670 0.000002460 0.000024523 24 6 0.000000230 -0.000004764 -0.000023451 25 6 -0.000000155 -0.000010020 0.000003339 26 6 -0.000002491 -0.000001530 0.000007447 27 6 0.000002602 -0.000012227 -0.000002763 28 6 -0.000005127 0.000003173 0.000008566 29 6 0.000001500 -0.000001442 -0.000003833 30 6 0.000002469 0.000009555 0.000008791 31 6 0.000013785 -0.000001192 -0.000007409 32 1 -0.000002689 0.000002984 0.000003758 33 1 -0.000001650 0.000001410 -0.000004700 34 1 0.000005407 0.000006276 0.000003061 35 1 0.000004687 0.000001219 0.000005330 36 1 0.000003843 -0.000007186 0.000000401 37 1 0.000002577 0.000003647 -0.000002236 38 1 -0.000000516 0.000001711 0.000001346 39 1 0.000001238 -0.000001231 -0.000002382 40 1 0.000002620 -0.000002584 -0.000000344 41 1 0.000001267 -0.000002800 0.000002670 42 1 -0.000001447 -0.000003927 0.000000158 43 1 -0.000004637 -0.000000140 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049486 RMS 0.000010314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030802 RMS 0.000006195 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= -9.70D-08 DEPred=-9.46D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.09D-03 DXMaxT set to 6.56D-02 ITU= 0 0 0 -1 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00386 0.00740 0.00876 0.01077 Eigenvalues --- 0.01147 0.01452 0.01526 0.01595 0.01755 Eigenvalues --- 0.01764 0.01778 0.01970 0.02040 0.02051 Eigenvalues --- 0.02055 0.02101 0.02113 0.02121 0.02153 Eigenvalues --- 0.02157 0.02159 0.02185 0.02187 0.02192 Eigenvalues --- 0.02214 0.02258 0.02301 0.02314 0.02443 Eigenvalues --- 0.02461 0.02482 0.02700 0.03319 0.04630 Eigenvalues --- 0.04869 0.05447 0.06141 0.06843 0.07390 Eigenvalues --- 0.07739 0.08640 0.09459 0.12234 0.13032 Eigenvalues --- 0.15702 0.15765 0.15928 0.15992 0.16000 Eigenvalues --- 0.16002 0.16005 0.16011 0.16048 0.16157 Eigenvalues --- 0.16196 0.17430 0.19525 0.21123 0.22043 Eigenvalues --- 0.22241 0.22936 0.23058 0.23599 0.23784 Eigenvalues --- 0.23831 0.23963 0.24372 0.24847 0.24914 Eigenvalues --- 0.24995 0.25287 0.25452 0.25676 0.25799 Eigenvalues --- 0.26571 0.27057 0.28755 0.31412 0.33467 Eigenvalues --- 0.34605 0.34924 0.35149 0.35256 0.35360 Eigenvalues --- 0.35526 0.35543 0.35617 0.35704 0.35790 Eigenvalues --- 0.35997 0.36087 0.36213 0.36676 0.37535 Eigenvalues --- 0.38924 0.39871 0.41360 0.41464 0.42180 Eigenvalues --- 0.42361 0.43520 0.44183 0.44864 0.45359 Eigenvalues --- 0.45594 0.45973 0.46416 0.47053 0.47951 Eigenvalues --- 0.48353 0.49873 0.50377 0.50916 0.52067 Eigenvalues --- 0.52903 0.53933 0.54239 0.54260 0.56006 Eigenvalues --- 0.59404 0.63400 1.30833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.53658630D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75690 -0.63108 -0.06143 -0.07534 -0.06297 RFO-DIIS coefs: 0.07392 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107831 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37572 0.00000 -0.00008 0.00001 -0.00007 3.37566 R2 3.18219 0.00001 0.00011 -0.00003 0.00009 3.18228 R3 2.58490 0.00001 0.00003 -0.00000 0.00003 2.58493 R4 2.63647 0.00000 -0.00006 -0.00004 -0.00010 2.63637 R5 1.82438 -0.00000 0.00001 -0.00001 -0.00001 1.82437 R6 2.68204 -0.00002 -0.00022 0.00005 -0.00016 2.68187 R7 2.57703 -0.00001 -0.00005 0.00002 -0.00003 2.57700 R8 2.49873 -0.00001 -0.00001 -0.00000 -0.00001 2.49872 R9 2.57453 -0.00001 -0.00002 0.00000 -0.00001 2.57451 R10 2.49528 0.00000 0.00002 -0.00000 0.00002 2.49530 R11 2.55171 0.00001 0.00002 -0.00001 0.00001 2.55172 R12 2.74034 -0.00001 -0.00002 -0.00000 -0.00002 2.74032 R13 2.54553 0.00000 0.00005 -0.00004 0.00001 2.54554 R14 2.52176 -0.00000 -0.00004 0.00004 0.00001 2.52176 R15 2.18459 0.00000 -0.00002 0.00001 -0.00001 2.18459 R16 2.03984 -0.00000 0.00002 -0.00002 0.00000 2.03984 R17 2.03722 -0.00000 0.00002 -0.00002 0.00000 2.03722 R18 2.95122 -0.00001 0.00001 -0.00006 -0.00006 2.95116 R19 2.05176 -0.00000 -0.00000 -0.00001 -0.00001 2.05174 R20 2.06066 -0.00000 0.00002 -0.00001 0.00000 2.06066 R21 2.96265 0.00003 0.00018 0.00006 0.00024 2.96289 R22 2.80906 0.00002 -0.00000 -0.00001 -0.00001 2.80905 R23 2.64704 0.00000 0.00009 -0.00004 0.00005 2.64709 R24 2.64007 0.00000 -0.00008 0.00004 -0.00004 2.64003 R25 2.61774 -0.00001 -0.00002 -0.00001 -0.00004 2.61770 R26 2.04355 -0.00001 0.00002 -0.00003 -0.00001 2.04354 R27 2.63067 0.00001 -0.00006 0.00007 0.00001 2.63068 R28 2.62836 -0.00001 -0.00003 -0.00002 -0.00004 2.62832 R29 2.05478 -0.00001 0.00002 -0.00003 -0.00001 2.05477 R30 2.58273 -0.00001 0.00012 -0.00006 0.00006 2.58279 R31 2.60255 0.00001 0.00004 0.00001 0.00005 2.60260 R32 2.04738 -0.00001 -0.00000 -0.00001 -0.00001 2.04737 R33 2.67038 -0.00001 0.00003 -0.00007 -0.00003 2.67034 R34 2.03990 -0.00000 0.00001 -0.00002 -0.00001 2.03989 R35 2.78624 0.00001 -0.00001 0.00003 0.00002 2.78626 R36 2.65144 0.00000 0.00000 0.00001 0.00001 2.65145 R37 2.65296 0.00001 0.00001 0.00000 0.00001 2.65297 R38 2.62145 -0.00001 -0.00003 0.00001 -0.00002 2.62142 R39 2.04512 -0.00000 0.00004 -0.00004 0.00000 2.04512 R40 2.64962 0.00001 0.00000 0.00001 0.00001 2.64963 R41 2.04521 -0.00000 0.00004 -0.00003 0.00001 2.04522 R42 2.65218 0.00000 -0.00003 0.00002 -0.00001 2.65217 R43 2.70205 -0.00001 0.00005 -0.00005 -0.00000 2.70205 R44 2.61896 -0.00001 0.00000 -0.00001 -0.00001 2.61896 R45 2.04558 -0.00000 0.00003 -0.00002 0.00001 2.04559 R46 2.04398 -0.00000 0.00001 -0.00001 -0.00000 2.04398 A1 1.55110 0.00000 0.00002 0.00000 0.00002 1.55112 A2 1.92403 -0.00000 0.00016 -0.00009 0.00007 1.92410 A3 1.79566 -0.00000 0.00001 -0.00001 0.00001 1.79566 A4 1.79266 -0.00001 -0.00001 0.00000 -0.00001 1.79265 A5 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A6 2.11702 -0.00001 0.00002 -0.00001 0.00001 2.11703 A7 2.25750 0.00000 -0.00002 0.00001 -0.00001 2.25749 A8 1.96736 0.00000 -0.00002 0.00002 -0.00000 1.96736 A9 2.00290 0.00001 0.00001 -0.00000 0.00001 2.00290 A10 2.15441 -0.00000 0.00001 0.00001 0.00002 2.15443 A11 2.12586 -0.00001 -0.00002 -0.00001 -0.00003 2.12583 A12 1.92495 0.00000 -0.00001 0.00001 -0.00001 1.92494 A13 2.21298 -0.00000 -0.00010 0.00005 -0.00005 2.21293 A14 2.14526 0.00000 0.00011 -0.00006 0.00005 2.14531 A15 1.96720 -0.00001 0.00003 -0.00004 -0.00001 1.96719 A16 1.87911 0.00000 0.00005 -0.00000 0.00004 1.87915 A17 1.89948 0.00000 -0.00006 0.00005 -0.00002 1.89946 A18 1.92780 0.00000 -0.00009 0.00008 -0.00001 1.92779 A19 1.88027 -0.00000 0.00002 -0.00005 -0.00003 1.88024 A20 1.90945 -0.00000 0.00006 -0.00004 0.00002 1.90947 A21 1.82833 -0.00001 0.00008 -0.00007 0.00001 1.82834 A22 1.95926 -0.00000 -0.00004 0.00000 -0.00003 1.95923 A23 1.94701 0.00001 0.00014 -0.00001 0.00012 1.94713 A24 1.95145 0.00001 0.00000 0.00002 0.00003 1.95148 A25 1.91879 0.00001 0.00011 0.00004 0.00015 1.91894 A26 1.86055 -0.00001 -0.00029 0.00002 -0.00027 1.86028 A27 2.09722 -0.00003 -0.00004 -0.00007 -0.00011 2.09710 A28 2.14081 0.00003 -0.00007 0.00010 0.00003 2.14084 A29 2.04463 0.00000 0.00011 -0.00003 0.00008 2.04472 A30 2.07071 -0.00000 -0.00016 0.00009 -0.00006 2.07065 A31 2.14544 -0.00001 0.00013 -0.00009 0.00004 2.14548 A32 2.06597 0.00001 0.00001 0.00000 0.00002 2.06599 A33 2.05555 -0.00000 0.00002 -0.00000 0.00002 2.05557 A34 2.08478 -0.00000 -0.00013 0.00008 -0.00005 2.08473 A35 2.14219 0.00000 0.00012 -0.00008 0.00003 2.14223 A36 2.07539 -0.00000 0.00001 -0.00002 -0.00001 2.07538 A37 2.06825 0.00000 0.00009 -0.00005 0.00005 2.06830 A38 2.13875 -0.00000 -0.00011 0.00007 -0.00004 2.13871 A39 2.05674 0.00001 -0.00004 0.00008 0.00004 2.05678 A40 2.03664 0.00002 0.00003 0.00007 0.00010 2.03674 A41 2.07148 -0.00002 0.00000 -0.00003 -0.00003 2.07146 A42 2.17438 -0.00000 -0.00003 -0.00004 -0.00008 2.17431 A43 2.23969 0.00000 0.00002 -0.00001 0.00001 2.23970 A44 2.03716 -0.00000 0.00000 0.00000 0.00000 2.03716 A45 2.00633 -0.00000 -0.00002 0.00001 -0.00002 2.00632 A46 1.95915 -0.00001 0.00002 -0.00002 0.00000 1.95915 A47 2.19567 0.00001 0.00001 0.00001 0.00002 2.19569 A48 2.12731 -0.00000 -0.00004 0.00002 -0.00003 2.12728 A49 1.95691 -0.00000 -0.00006 0.00002 -0.00004 1.95687 A50 2.09677 0.00000 0.00005 -0.00003 0.00001 2.09679 A51 2.22948 0.00000 0.00002 0.00001 0.00003 2.22951 A52 1.99019 0.00000 0.00005 -0.00002 0.00003 1.99021 A53 2.10971 0.00000 -0.00003 0.00002 -0.00001 2.10969 A54 2.18324 -0.00001 -0.00001 -0.00000 -0.00001 2.18322 A55 2.11885 0.00000 0.00003 -0.00000 0.00003 2.11888 A56 2.08602 -0.00000 0.00001 -0.00001 0.00000 2.08603 A57 2.07831 -0.00000 -0.00004 0.00001 -0.00003 2.07828 A58 2.10627 0.00000 0.00002 -0.00000 0.00002 2.10629 A59 2.10996 0.00000 -0.00002 0.00001 -0.00000 2.10995 A60 2.06694 -0.00000 -0.00000 -0.00001 -0.00002 2.06692 A61 2.09028 -0.00000 0.00003 -0.00002 0.00001 2.09028 A62 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A63 2.09528 0.00000 -0.00003 0.00002 -0.00001 2.09527 A64 2.09479 0.00000 -0.00005 0.00003 -0.00002 2.09477 A65 2.09365 -0.00000 0.00003 -0.00002 0.00001 2.09366 A66 2.09475 -0.00000 0.00002 -0.00001 0.00001 2.09476 A67 2.09058 -0.00000 0.00004 -0.00002 0.00002 2.09060 A68 2.09420 0.00000 -0.00004 0.00003 -0.00001 2.09420 A69 2.09840 -0.00000 -0.00000 -0.00001 -0.00001 2.09839 A70 2.10615 0.00000 -0.00000 0.00001 0.00001 2.10616 A71 2.08414 -0.00000 -0.00002 0.00001 -0.00001 2.08413 A72 2.09289 -0.00000 0.00002 -0.00002 0.00000 2.09290 A73 3.14182 -0.00000 0.00003 -0.00008 -0.00005 3.14177 A74 3.14166 -0.00001 -0.00006 -0.00010 -0.00016 3.14150 D1 -0.00744 -0.00000 0.00003 -0.00009 -0.00006 -0.00750 D2 3.08533 -0.00000 -0.00013 -0.00003 -0.00016 3.08517 D3 0.00159 0.00000 -0.00004 0.00015 0.00011 0.00170 D4 3.13602 0.00000 0.00008 0.00002 0.00010 3.13612 D5 -2.80493 -0.00000 0.00004 -0.00015 -0.00011 -2.80504 D6 -0.68387 0.00000 0.00008 -0.00017 -0.00008 -0.68395 D7 1.40315 -0.00001 -0.00021 -0.00015 -0.00036 1.40280 D8 0.00229 0.00000 -0.00011 0.00039 0.00028 0.00257 D9 3.13657 0.00000 -0.00002 0.00004 0.00001 3.13659 D10 -0.00250 -0.00000 0.00009 -0.00030 -0.00021 -0.00271 D11 -3.14148 -0.00000 -0.00005 -0.00005 -0.00010 -3.14157 D12 -0.00054 0.00000 -0.00001 0.00010 0.00009 -0.00045 D13 -3.13288 0.00000 -0.00010 0.00009 -0.00001 -3.13288 D14 -0.00111 -0.00000 0.00007 -0.00031 -0.00023 -0.00134 D15 -3.13552 0.00000 -0.00001 0.00004 0.00003 -3.13549 D16 0.00202 0.00000 -0.00006 0.00014 0.00008 0.00210 D17 3.14112 -0.00000 0.00008 -0.00010 -0.00003 3.14109 D18 3.13339 0.00000 0.00004 0.00015 0.00019 3.13358 D19 -0.01070 0.00000 0.00017 -0.00009 0.00008 -0.01062 D20 1.75917 0.00000 -0.00016 0.00011 -0.00005 1.75912 D21 -0.37128 0.00000 -0.00010 0.00004 -0.00006 -0.37135 D22 -2.43931 -0.00000 -0.00016 0.00006 -0.00010 -2.43941 D23 -1.37114 0.00000 -0.00027 0.00010 -0.00016 -1.37130 D24 2.78160 0.00000 -0.00021 0.00003 -0.00018 2.78142 D25 0.71357 -0.00000 -0.00026 0.00005 -0.00022 0.71335 D26 0.01155 0.00000 -0.00002 -0.00000 -0.00002 0.01153 D27 -3.08341 0.00000 0.00013 -0.00006 0.00008 -3.08334 D28 -0.01052 0.00000 -0.00001 0.00012 0.00011 -0.01041 D29 3.14152 0.00000 -0.00007 0.00008 0.00002 3.14154 D30 1.14113 -0.00001 -0.00019 -0.00005 -0.00023 1.14090 D31 -0.98506 -0.00000 -0.00020 -0.00002 -0.00022 -0.98528 D32 -3.04801 0.00000 0.00008 -0.00008 -0.00000 -3.04802 D33 -3.03930 -0.00000 -0.00017 -0.00002 -0.00019 -3.03950 D34 1.11769 0.00000 -0.00018 0.00001 -0.00018 1.11752 D35 -0.94526 0.00000 0.00010 -0.00006 0.00004 -0.94522 D36 -0.95467 -0.00001 -0.00014 -0.00005 -0.00019 -0.95486 D37 -3.08086 0.00000 -0.00015 -0.00002 -0.00017 -3.08103 D38 1.13937 0.00000 0.00013 -0.00009 0.00004 1.13941 D39 -0.02630 0.00001 0.00016 0.00010 0.00026 -0.02604 D40 -3.13194 0.00001 0.00014 0.00010 0.00024 -3.13169 D41 2.02270 -0.00001 0.00025 0.00002 0.00027 2.02297 D42 -1.08293 -0.00000 0.00023 0.00002 0.00025 -1.08268 D43 -2.16310 0.00000 0.00020 0.00010 0.00030 -2.16280 D44 1.01445 0.00001 0.00019 0.00010 0.00029 1.01474 D45 0.09725 0.00000 -0.00057 0.00002 -0.00055 0.09669 D46 -3.04416 0.00000 -0.00036 0.00002 -0.00035 -3.04451 D47 -1.92315 0.00000 -0.00082 0.00009 -0.00073 -1.92388 D48 1.21863 0.00000 -0.00062 0.00009 -0.00053 1.21811 D49 2.24173 -0.00001 -0.00072 0.00003 -0.00069 2.24104 D50 -0.89967 -0.00001 -0.00051 0.00003 -0.00048 -0.90016 D51 -3.12315 0.00000 0.00005 0.00002 0.00006 -3.12309 D52 -0.03184 0.00000 -0.00029 0.00015 -0.00014 -0.03198 D53 -0.01558 0.00000 0.00006 0.00002 0.00008 -0.01550 D54 3.07573 0.00000 -0.00028 0.00015 -0.00013 3.07560 D55 0.05775 0.00000 -0.00014 0.00015 0.00000 0.05775 D56 -3.12415 -0.00001 -0.00010 -0.00003 -0.00013 -3.12428 D57 -3.04890 0.00000 -0.00016 0.00015 -0.00001 -3.04891 D58 0.05238 -0.00000 -0.00012 -0.00002 -0.00014 0.05224 D59 3.13803 0.00000 0.00005 -0.00001 0.00004 3.13807 D60 -0.04281 0.00000 0.00004 -0.00004 0.00000 -0.04281 D61 0.04440 0.00000 0.00037 -0.00014 0.00023 0.04464 D62 -3.13644 0.00000 0.00036 -0.00017 0.00020 -3.13624 D63 -3.11431 -0.00000 -0.00010 0.00003 -0.00007 -3.11438 D64 0.06914 -0.00000 -0.00001 0.00001 -0.00000 0.06914 D65 0.06716 -0.00000 -0.00010 0.00006 -0.00003 0.06713 D66 -3.03258 -0.00000 -0.00000 0.00004 0.00003 -3.03254 D67 -0.03069 -0.00000 0.00005 -0.00007 -0.00002 -0.03071 D68 3.06727 -0.00000 -0.00004 -0.00004 -0.00008 3.06718 D69 3.07173 -0.00000 0.00010 -0.00013 -0.00002 3.07171 D70 -0.02880 0.00000 0.00006 0.00005 0.00011 -0.02869 D71 0.06038 0.00000 0.00057 -0.00005 0.00053 0.06091 D72 -3.13443 0.00000 0.00040 0.00002 0.00042 -3.13401 D73 -3.08140 0.00000 0.00037 -0.00005 0.00032 -3.08107 D74 0.00698 0.00000 0.00020 0.00001 0.00021 0.00719 D75 0.00465 -0.00000 0.00004 -0.00019 -0.00015 0.00450 D76 3.13528 -0.00000 0.00010 -0.00015 -0.00005 3.13523 D77 -3.12911 -0.00000 -0.00009 -0.00005 -0.00014 -3.12925 D78 0.00152 -0.00000 -0.00003 -0.00001 -0.00004 0.00149 D79 -3.03433 -0.00000 -0.00099 -0.00014 -0.00113 -3.03547 D80 0.10589 -0.00000 -0.00095 -0.00014 -0.00110 0.10479 D81 0.11892 -0.00001 -0.00105 -0.00018 -0.00124 0.11769 D82 -3.02404 -0.00000 -0.00102 -0.00018 -0.00120 -3.02524 D83 -3.14123 0.00000 0.00004 0.00002 0.00006 -3.14118 D84 0.00801 0.00000 0.00002 -0.00003 -0.00001 0.00801 D85 0.00172 0.00000 0.00000 0.00002 0.00002 0.00175 D86 -3.13222 -0.00000 -0.00001 -0.00003 -0.00004 -3.13226 D87 3.14011 -0.00000 -0.00003 -0.00001 -0.00004 3.14007 D88 0.00113 -0.00000 -0.00006 0.00001 -0.00005 0.00107 D89 -0.00282 -0.00000 0.00000 -0.00002 -0.00001 -0.00283 D90 3.14138 -0.00000 -0.00003 0.00001 -0.00002 3.14136 D91 0.00026 -0.00000 0.00000 -0.00002 -0.00001 0.00025 D92 -3.13932 -0.00000 -0.00001 -0.00003 -0.00004 -3.13935 D93 3.13439 0.00000 0.00001 0.00003 0.00005 3.13444 D94 -0.00519 0.00000 0.00001 0.00002 0.00003 -0.00516 D95 -0.00120 0.00000 -0.00002 0.00001 -0.00001 -0.00121 D96 3.14069 0.00000 -0.00002 -0.00000 -0.00002 3.14067 D97 3.13838 0.00000 -0.00001 0.00002 0.00001 3.13839 D98 -0.00291 0.00000 -0.00001 0.00001 0.00000 -0.00291 D99 0.00012 0.00000 0.00002 -0.00000 0.00002 0.00014 D100 3.14142 0.00000 0.00002 0.00001 0.00003 3.14145 D101 3.14141 -0.00000 0.00003 0.00000 0.00003 3.14144 D102 -0.00047 0.00000 0.00002 0.00001 0.00003 -0.00043 D103 0.00191 0.00000 -0.00002 0.00001 -0.00001 0.00190 D104 3.14088 -0.00000 0.00001 -0.00002 -0.00000 3.14088 D105 -3.13940 -0.00000 -0.00001 -0.00000 -0.00002 -3.13941 D106 -0.00042 -0.00000 0.00002 -0.00002 -0.00001 -0.00043 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005894 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-4.239668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106328 5.344192 7.709917 2 9 0 -0.415261 7.455528 1.434825 3 9 0 2.928697 10.178040 4.787327 4 8 0 2.675641 5.921960 5.020533 5 1 0 1.742197 5.722726 4.875567 6 7 0 5.317175 6.037515 1.685383 7 7 0 4.960514 8.107622 2.521379 8 7 0 4.776338 7.164714 3.487332 9 7 0 1.861866 7.730900 8.745133 10 7 0 -0.019365 9.130569 15.992934 11 6 0 5.280864 7.382810 1.465147 12 6 0 4.993281 5.939162 2.963590 13 6 0 4.393696 7.533304 4.836615 14 6 0 2.870224 7.324924 5.109524 15 6 0 1.981870 8.113721 4.086335 16 6 0 1.146126 7.421869 3.200302 17 6 0 0.391494 8.149179 2.294537 18 6 0 0.391167 9.540866 2.260864 19 6 0 1.239831 10.234373 3.117178 20 6 0 2.010128 9.506436 3.980172 21 6 0 2.521745 7.840243 6.459580 22 6 0 2.161622 7.124925 7.580030 23 6 0 1.693441 5.508725 9.334192 24 6 0 1.607665 6.863455 9.726818 25 6 0 1.259242 7.333228 11.080276 26 6 0 1.113279 6.437243 12.150116 27 6 0 0.784622 6.895611 13.417476 28 6 0 0.595551 8.267953 13.633986 29 6 0 0.740234 9.172997 12.571123 30 6 0 1.070023 8.705397 11.308869 31 6 0 0.255585 8.744832 14.938409 32 1 0 5.501205 7.835399 0.510266 33 1 0 4.907096 5.032149 3.539867 34 1 0 1.096934 6.342335 3.160345 35 1 0 -0.303248 10.043582 1.592009 36 1 0 2.550397 8.915022 6.593116 37 1 0 1.522200 4.632738 9.941287 38 1 0 1.260840 5.374463 12.008883 39 1 0 0.676075 6.197577 14.237416 40 1 0 0.594013 10.232361 12.738844 41 1 0 1.181414 9.400944 10.488064 42 1 0 4.666715 8.573773 4.983947 43 1 0 4.945541 6.910637 5.541488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084697 0.000000 3 F 5.708232 5.461996 0.000000 4 O 2.809042 4.976225 4.269970 0.000000 5 H 2.882606 4.415420 4.611442 0.965416 0.000000 6 N 6.861868 5.910530 5.698318 4.256087 4.801753 7 N 6.534818 5.523114 3.680955 4.030327 4.646235 8 N 5.317281 5.590175 3.766152 2.882373 3.634906 9 N 2.613007 7.661707 4.773977 4.219850 4.361265 10 N 9.352198 14.659504 11.634170 11.745289 11.760627 11 C 7.295943 5.696670 4.937902 4.643494 5.187389 12 C 5.587137 5.821410 5.055355 3.098833 3.777836 13 C 4.275526 5.891035 3.023786 2.362619 3.210944 14 C 3.356915 4.931012 2.871846 1.419187 1.973378 15 C 4.562469 3.634551 2.376823 2.481504 2.529266 16 C 5.057208 2.357111 3.645914 2.811118 2.459451 17 C 6.335215 1.367885 4.094836 4.196295 3.791278 18 C 7.088442 2.383548 3.637040 5.092256 4.820803 19 C 6.764462 3.645768 2.375887 4.927598 4.868189 20 C 5.589680 4.070323 1.395106 3.791270 3.897433 21 C 2.822443 5.832853 2.902988 2.402987 2.756931 22 C 1.786320 6.671820 4.208219 2.874433 3.075094 23 C 1.683989 8.404563 6.633427 4.443325 4.464025 24 C 2.573852 8.555696 6.093454 4.916920 4.985379 25 C 4.004141 9.790487 7.105016 6.381093 6.428482 26 C 4.679346 10.871560 8.455766 7.316929 7.336562 27 C 6.060531 12.055586 9.478970 8.662136 8.675069 28 C 6.776830 12.267897 9.346410 9.166353 9.192545 29 C 6.336978 11.327048 8.147820 8.445499 8.492932 30 C 5.032304 10.063051 6.939298 7.061777 7.122887 31 C 8.200043 13.581573 10.594531 10.591956 10.611500 32 H 8.340640 6.000307 5.513530 5.655755 6.135909 33 H 5.032989 6.215420 5.652470 2.821972 3.503937 34 H 4.765897 2.550167 4.551380 2.475749 1.934494 35 H 8.082025 2.595242 4.546824 6.133215 5.799603 36 H 3.767661 6.126436 2.235889 3.383360 3.714016 37 H 2.413791 9.169613 7.700125 5.215970 5.186328 38 H 4.381424 10.906459 8.832156 7.151115 7.158016 39 H 6.736626 12.910453 10.498694 9.435314 9.434316 40 H 7.174357 11.683761 8.287359 9.082128 9.137081 41 H 5.003080 9.396551 6.012927 6.650559 6.733788 42 H 4.941324 6.298668 2.373402 3.316297 4.085710 43 H 3.900892 6.774938 3.913099 2.530083 3.480804 6 7 8 9 10 6 N 0.000000 7 N 2.260849 0.000000 8 N 2.193194 1.362373 0.000000 9 N 8.040322 6.962662 6.038145 0.000000 10 N 15.580489 14.398903 13.537114 7.617659 0.000000 11 C 1.363687 1.320455 2.095553 8.050398 15.562894 12 C 1.322268 2.213333 1.350314 6.814861 14.320458 13 C 3.608388 2.451824 1.450117 4.661086 12.103298 14 C 4.401105 3.417663 2.508076 3.794635 11.404328 15 C 4.604286 3.364735 3.011390 4.676041 12.116354 16 C 4.648555 3.934558 3.650610 5.599369 12.958760 17 C 5.393749 4.574836 4.649601 6.629264 13.739652 18 C 6.072083 4.795934 5.136150 6.890912 13.744330 19 C 6.023985 4.326838 4.697521 6.190976 12.984185 20 C 5.313758 3.576245 3.657659 5.087177 12.188789 21 C 5.818694 4.639882 3.791277 2.381418 9.950228 22 C 6.773982 5.864251 4.856800 1.347043 8.919432 23 C 8.480291 7.990148 6.814128 2.305085 7.771120 24 C 8.894229 8.044122 7.004458 1.334460 6.859391 25 C 10.315507 9.357020 8.369657 2.444215 5.385117 26 C 11.284642 10.502569 9.433507 3.718580 4.827436 27 C 12.606441 11.731665 10.705792 4.867129 3.503486 28 C 13.039850 11.940211 11.029538 5.078667 2.585897 29 C 12.217977 10.951856 10.140937 4.239800 3.505365 30 C 10.852067 9.628771 8.791298 2.854715 4.827837 31 C 14.442713 13.293797 12.412137 6.478029 1.156034 32 H 2.155726 2.100245 3.136586 9.003819 16.488395 33 H 2.148962 3.240171 2.137216 6.606926 14.005211 34 H 4.480944 4.295552 3.784342 5.805437 13.179367 35 H 6.902641 5.684968 6.138593 7.823261 14.432631 36 H 6.326211 4.799958 4.202890 2.550961 9.747139 37 H 9.194301 8.885486 7.658581 3.338377 7.696060 38 H 11.111621 10.543741 9.390450 4.070146 5.623160 39 H 13.383532 12.620230 11.546073 5.824289 3.488255 40 H 12.731220 11.312711 10.606261 4.880008 3.489883 41 H 10.290985 8.911922 8.181348 2.507962 5.640795 42 H 4.211440 2.523461 2.058476 4.766984 11.977778 43 H 3.971145 3.248701 2.076714 4.521640 11.781813 11 12 13 14 15 11 C 0.000000 12 C 2.100513 0.000000 13 C 3.489486 2.531603 0.000000 14 C 4.369899 3.321557 1.561688 0.000000 15 C 4.276472 3.880445 2.591661 1.567893 0.000000 16 C 4.484233 4.129777 3.638221 2.574304 1.400779 17 C 5.018082 5.148616 4.781118 3.840267 2.396058 18 C 5.403656 5.886046 5.165755 4.378467 2.810591 19 C 5.214457 5.706209 4.494341 3.884909 2.446846 20 C 4.640350 4.760051 3.210629 2.602728 1.397041 21 C 5.724188 4.684500 2.496482 1.486486 2.449193 22 C 6.869350 5.543992 3.560232 2.577890 3.635373 23 C 8.848936 7.187405 5.623033 4.746707 5.865936 24 C 9.056342 7.619578 5.667870 4.808993 5.789495 25 C 10.422408 9.042514 6.989144 6.184271 7.074360 26 C 11.507885 9.984726 8.090104 7.310593 8.281884 27 C 12.779347 11.309789 9.330768 8.576486 9.486168 28 C 13.069669 11.773727 9.610377 8.872987 9.649006 29 C 12.131149 10.993215 8.709706 7.976697 8.640333 30 C 10.787922 9.627444 7.369577 6.601387 7.303872 31 C 14.444283 13.180054 10.983533 10.269346 11.006629 32 H 1.079437 3.142054 4.476063 5.323140 5.025082 33 H 3.157495 1.078052 2.863723 3.445212 4.283883 34 H 4.632662 3.922089 3.885477 2.812354 2.185950 35 H 6.186930 6.839643 6.236205 5.462136 3.894585 36 H 6.008259 5.291208 2.896928 2.198123 2.692444 37 H 9.671370 7.902114 6.535782 5.693064 6.827079 38 H 11.461431 9.801394 8.118916 7.348168 8.413690 39 H 13.628635 12.074940 10.197054 9.455348 10.412548 40 H 12.537254 11.547324 9.174296 8.475898 9.015581 41 H 10.113920 9.117674 6.763557 6.007548 6.578740 42 H 3.765305 3.336115 1.085736 2.191523 2.868056 43 H 4.117273 2.755286 1.090456 2.159901 3.514005 16 17 18 19 20 16 C 0.000000 17 C 1.385229 0.000000 18 C 2.437755 1.392094 0.000000 19 C 2.815292 2.396758 1.390847 0.000000 20 C 2.387492 2.702497 2.361829 1.366751 0.000000 21 C 3.562339 4.688390 5.006065 4.306602 3.030745 22 C 4.505711 5.667353 6.104490 5.516830 4.318973 23 C 6.448588 7.630453 8.245365 7.822326 6.689359 24 C 6.566602 7.640090 8.024267 7.428711 6.338081 25 C 7.881284 8.866114 9.132866 8.475137 7.463119 26 C 9.003874 10.029165 10.389958 9.799398 8.773385 27 C 10.237103 11.200257 11.472670 10.837467 9.868180 28 C 10.482402 11.341907 11.445958 10.718449 9.835191 29 C 9.541671 10.333346 10.322723 9.526447 8.690699 30 C 8.209878 9.056929 9.111819 8.334891 7.432043 31 C 11.845946 12.658625 12.703235 11.955291 11.123912 32 H 5.135564 5.421367 5.664424 5.541695 5.198099 33 H 4.468888 5.626489 6.508301 6.378921 5.348414 34 H 1.081393 2.124136 3.396729 3.894900 3.393755 35 H 3.400099 2.136580 1.087338 2.177989 3.368020 36 H 3.963921 4.870848 4.880815 3.942133 2.732972 37 H 7.304900 8.492152 9.184653 8.833262 7.715303 38 H 9.044121 10.140184 10.636687 10.133192 9.060620 39 H 11.114752 12.104631 12.437706 11.843700 10.859986 40 H 9.959290 10.651958 10.502731 9.643316 8.902061 41 H 7.551785 8.326151 8.266250 7.418085 6.561293 42 H 4.111304 5.068602 5.160499 4.240985 2.989126 43 H 4.492000 5.728527 6.198622 5.536858 4.218120 21 22 23 24 25 21 C 0.000000 22 C 1.377235 0.000000 23 C 3.792817 2.430716 0.000000 24 C 3.530511 2.232473 1.413084 0.000000 25 C 4.816826 3.620690 2.562450 1.474426 0.000000 26 C 6.027802 4.738947 3.021285 2.509671 1.403087 27 C 7.233412 6.002040 4.407109 3.781453 2.424722 28 C 7.440784 6.356844 5.225603 4.273517 2.799220 29 C 6.503920 5.579063 4.981286 3.765168 2.424200 30 C 5.135328 4.194486 3.808767 2.486905 1.403890 31 C 8.822942 7.771925 6.629258 5.703366 4.229083 32 H 6.653686 7.851061 9.888081 10.052321 11.400506 33 H 4.701064 5.314156 6.642959 7.246950 8.686746 34 H 3.893426 4.612985 6.258364 6.606889 7.983328 35 H 6.043884 7.102855 9.192013 8.940913 9.990726 36 H 1.083422 2.080767 4.455416 3.862352 4.929884 37 H 4.838333 3.492190 1.079463 2.242632 2.942633 38 H 6.201993 4.846675 2.712773 2.746853 2.167735 39 H 8.160856 6.883865 5.054814 4.653680 3.405484 40 H 6.990532 6.223095 5.925633 4.631341 3.405634 41 H 4.523380 3.820698 4.091816 2.683288 2.152259 42 H 2.704894 3.887711 6.095860 5.897271 7.093310 43 H 2.753515 3.457135 5.189038 5.353563 6.666750 26 27 28 29 30 26 C 0.000000 27 C 1.387198 0.000000 28 C 2.412760 1.402122 0.000000 29 C 2.792984 2.429973 1.403465 0.000000 30 C 2.419523 2.793385 2.413017 1.385892 0.000000 31 C 3.719568 2.452088 1.429864 2.454028 3.720004 32 H 12.517781 13.774085 14.017295 13.035348 11.704789 33 H 9.513344 10.864365 11.443385 10.773715 9.411337 34 H 8.990287 10.276789 10.660982 9.833749 8.484293 35 H 11.246594 12.285554 12.205323 11.062898 9.904241 36 H 6.251796 7.332658 7.335801 6.251385 4.947098 37 H 2.881385 4.212897 5.263980 5.304852 4.319872 38 H 1.082230 2.127161 3.384650 3.875049 3.409040 39 H 2.146021 1.082283 2.158025 3.410832 3.875660 40 H 3.875456 3.410391 2.158745 1.082479 2.145468 41 H 3.398615 3.874995 3.394661 2.141432 1.081625 42 H 8.279230 9.434579 9.565097 8.563969 7.277235 43 H 7.654038 8.907562 9.287263 8.498156 7.176593 31 32 33 34 35 31 C 0.000000 32 H 15.379041 0.000000 33 H 12.858745 4.170091 0.000000 34 H 12.050007 5.352547 4.046969 0.000000 35 H 13.421082 6.303802 7.487075 4.256691 0.000000 36 H 8.656734 6.846453 5.472939 4.529369 5.867538 37 H 6.594305 10.725375 7.252256 7.006051 10.115332 38 H 4.577341 12.500204 9.226949 8.902823 11.522079 39 H 2.675204 14.642369 11.562754 11.086008 13.253571 40 H 2.676819 13.392687 11.413415 10.350501 11.184482 41 H 4.592734 10.984898 9.013574 7.940888 9.041958 42 H 10.889382 4.610357 3.832265 4.587829 6.194039 43 H 10.661242 5.145594 2.745301 4.561205 7.277604 36 37 38 39 40 36 H 0.000000 37 H 5.532215 0.000000 38 H 6.597655 2.212106 0.000000 39 H 8.326639 4.649878 2.446595 0.000000 40 H 6.582765 6.328003 4.957487 4.304873 0.000000 41 H 4.157025 4.811537 4.304852 4.957274 2.470284 42 H 2.680425 7.070711 8.437138 10.353656 8.914945 43 H 3.295482 6.022152 7.600266 9.713699 9.042764 41 42 43 41 H 0.000000 42 H 6.567103 0.000000 43 H 6.696186 1.776125 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): 0.3065903 0.0580388 0.0548326 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 2788.5125120659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.001089 -0.000595 0.000346 Rot= 1.000000 0.000010 -0.000002 -0.000040 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 3.11D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2926 229. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956782 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000000451 -0.000009331 0.000008587 2 9 -0.000001184 -0.000001673 0.000000524 3 9 0.000010860 0.000010687 0.000008651 4 8 0.000001753 -0.000013266 -0.000011335 5 1 -0.000001602 0.000003126 0.000003992 6 7 -0.000030517 -0.000005845 -0.000003521 7 7 -0.000018028 0.000005227 -0.000002587 8 7 -0.000005836 -0.000002786 0.000000139 9 7 -0.000000118 -0.000007836 -0.000010079 10 7 0.000000906 -0.000000218 0.000008284 11 6 0.000029520 0.000004212 0.000008890 12 6 0.000018329 -0.000002779 -0.000009233 13 6 -0.000008780 -0.000000366 -0.000001475 14 6 0.000016156 0.000003921 -0.000006216 15 6 -0.000000651 -0.000004256 0.000004976 16 6 -0.000000782 0.000011003 -0.000004983 17 6 -0.000002930 -0.000014827 -0.000002366 18 6 -0.000000295 0.000027130 0.000004771 19 6 0.000014606 -0.000012996 0.000013120 20 6 -0.000029470 0.000005474 -0.000024741 21 6 -0.000008642 0.000005228 0.000010999 22 6 -0.000001339 0.000013638 0.000003803 23 6 -0.000001647 0.000007173 -0.000003651 24 6 0.000004639 -0.000006982 -0.000006043 25 6 -0.000000399 -0.000004444 0.000006522 26 6 0.000001100 -0.000007512 -0.000004562 27 6 0.000000259 -0.000007571 0.000008499 28 6 0.000000081 0.000000610 0.000008116 29 6 0.000000700 0.000006923 -0.000001943 30 6 0.000002719 0.000002110 0.000002721 31 6 0.000005380 -0.000008811 -0.000015863 32 1 -0.000003714 0.000001339 0.000002374 33 1 -0.000001541 0.000005148 0.000000100 34 1 0.000000651 0.000004568 0.000006356 35 1 0.000001131 -0.000002946 0.000002752 36 1 0.000000510 -0.000002086 -0.000002023 37 1 0.000002792 0.000001389 -0.000002780 38 1 -0.000001182 0.000003168 0.000001623 39 1 0.000001938 -0.000000261 -0.000004288 40 1 0.000003169 -0.000004776 -0.000000623 41 1 0.000000677 -0.000001837 0.000002927 42 1 0.000003212 -0.000001243 -0.000000792 43 1 -0.000002880 0.000002578 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030517 RMS 0.000008394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020920 RMS 0.000004197 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= -2.54D-08 DEPred=-4.24D-08 R= 5.98D-01 Trust test= 5.98D-01 RLast= 3.15D-03 DXMaxT set to 6.56D-02 ITU= 0 0 0 0 -1 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00390 0.00590 0.00835 0.01074 Eigenvalues --- 0.01152 0.01450 0.01531 0.01598 0.01754 Eigenvalues --- 0.01778 0.01783 0.01964 0.02035 0.02051 Eigenvalues --- 0.02053 0.02111 0.02114 0.02126 0.02152 Eigenvalues --- 0.02157 0.02161 0.02186 0.02188 0.02192 Eigenvalues --- 0.02248 0.02265 0.02302 0.02331 0.02442 Eigenvalues --- 0.02463 0.02482 0.03296 0.03744 0.04683 Eigenvalues --- 0.04952 0.05445 0.06101 0.06839 0.07294 Eigenvalues --- 0.07742 0.08636 0.09470 0.12248 0.13093 Eigenvalues --- 0.15744 0.15754 0.15928 0.15995 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16064 0.16156 Eigenvalues --- 0.16365 0.17471 0.19558 0.21486 0.22050 Eigenvalues --- 0.22247 0.23026 0.23530 0.23621 0.23789 Eigenvalues --- 0.23853 0.23966 0.24437 0.24847 0.24941 Eigenvalues --- 0.25001 0.25293 0.25463 0.25718 0.25839 Eigenvalues --- 0.26564 0.27138 0.28618 0.31542 0.33712 Eigenvalues --- 0.34594 0.34767 0.35153 0.35220 0.35320 Eigenvalues --- 0.35527 0.35543 0.35638 0.35705 0.35803 Eigenvalues --- 0.35963 0.36094 0.36222 0.36550 0.36863 Eigenvalues --- 0.38703 0.40458 0.41414 0.41460 0.42147 Eigenvalues --- 0.42307 0.43489 0.44582 0.45021 0.45486 Eigenvalues --- 0.45740 0.46049 0.46422 0.47316 0.47959 Eigenvalues --- 0.48387 0.49487 0.50335 0.50937 0.52040 Eigenvalues --- 0.52814 0.53581 0.54244 0.54302 0.56461 Eigenvalues --- 0.59369 0.63263 1.30985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.86273466D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08530 0.15055 -0.23585 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046093 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37566 0.00001 -0.00004 0.00003 -0.00000 3.37565 R2 3.18228 -0.00001 0.00003 -0.00002 0.00002 3.18230 R3 2.58493 0.00000 0.00001 0.00000 0.00001 2.58494 R4 2.63637 0.00002 -0.00004 0.00002 -0.00001 2.63635 R5 1.82437 -0.00000 -0.00000 -0.00000 -0.00000 1.82437 R6 2.68187 0.00001 -0.00007 0.00002 -0.00004 2.68183 R7 2.57700 0.00000 -0.00001 0.00001 -0.00001 2.57699 R8 2.49872 -0.00001 -0.00000 -0.00001 -0.00001 2.49872 R9 2.57451 -0.00000 -0.00001 0.00000 -0.00001 2.57451 R10 2.49530 -0.00000 0.00001 -0.00000 0.00001 2.49530 R11 2.55172 0.00000 0.00000 0.00000 0.00001 2.55173 R12 2.74032 -0.00000 -0.00001 -0.00000 -0.00001 2.74032 R13 2.54554 -0.00001 0.00001 -0.00002 -0.00001 2.54553 R14 2.52176 0.00000 0.00000 0.00000 0.00000 2.52177 R15 2.18459 0.00001 -0.00000 0.00001 0.00000 2.18459 R16 2.03984 -0.00000 0.00000 -0.00001 -0.00000 2.03984 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00000 2.03722 R18 2.95116 -0.00001 -0.00001 -0.00003 -0.00004 2.95112 R19 2.05174 -0.00000 -0.00000 -0.00000 -0.00001 2.05174 R20 2.06066 -0.00000 0.00000 -0.00000 0.00000 2.06066 R21 2.96289 0.00000 0.00007 0.00002 0.00009 2.96298 R22 2.80905 0.00001 -0.00002 0.00002 0.00001 2.80906 R23 2.64709 -0.00001 0.00002 -0.00001 0.00001 2.64710 R24 2.64003 0.00001 -0.00002 0.00001 -0.00001 2.64001 R25 2.61770 -0.00000 -0.00001 -0.00001 -0.00002 2.61769 R26 2.04354 -0.00000 0.00000 -0.00001 -0.00001 2.04353 R27 2.63068 0.00002 -0.00001 0.00003 0.00002 2.63070 R28 2.62832 -0.00000 -0.00001 -0.00001 -0.00002 2.62830 R29 2.05477 -0.00000 0.00000 -0.00001 -0.00001 2.05476 R30 2.58279 -0.00002 0.00004 -0.00004 -0.00000 2.58278 R31 2.60260 -0.00000 0.00001 -0.00000 0.00001 2.60261 R32 2.04737 -0.00000 -0.00000 -0.00001 -0.00001 2.04736 R33 2.67034 -0.00001 -0.00000 -0.00002 -0.00002 2.67032 R34 2.03989 -0.00000 0.00000 -0.00001 -0.00001 2.03988 R35 2.78626 0.00001 0.00000 0.00001 0.00001 2.78628 R36 2.65145 0.00000 0.00000 -0.00000 0.00000 2.65145 R37 2.65297 0.00000 0.00000 0.00000 0.00000 2.65297 R38 2.62142 0.00000 -0.00001 0.00001 -0.00000 2.62142 R39 2.04512 -0.00001 0.00001 -0.00001 -0.00001 2.04511 R40 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R41 2.04522 -0.00000 0.00001 -0.00001 -0.00000 2.04521 R42 2.65217 0.00000 -0.00001 0.00001 0.00000 2.65217 R43 2.70205 -0.00001 0.00001 -0.00002 -0.00001 2.70204 R44 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R45 2.04559 -0.00000 0.00001 -0.00001 -0.00000 2.04559 R46 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04397 A1 1.55112 -0.00000 0.00001 -0.00001 -0.00000 1.55112 A2 1.92410 -0.00000 0.00004 -0.00004 0.00001 1.92410 A3 1.79566 -0.00000 -0.00000 0.00000 -0.00000 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0.00164 D4 3.13612 0.00000 0.00002 0.00002 0.00004 3.13616 D5 -2.80504 -0.00000 0.00007 -0.00031 -0.00024 -2.80528 D6 -0.68395 -0.00000 0.00009 -0.00032 -0.00023 -0.68418 D7 1.40280 -0.00000 -0.00002 -0.00033 -0.00035 1.40245 D8 0.00257 -0.00002 -0.00001 -0.00031 -0.00032 0.00226 D9 3.13659 -0.00000 -0.00000 0.00001 0.00000 3.13659 D10 -0.00271 0.00001 0.00001 0.00022 0.00023 -0.00248 D11 -3.14157 0.00000 -0.00001 0.00009 0.00008 -3.14150 D12 -0.00045 -0.00000 0.00000 -0.00010 -0.00010 -0.00055 D13 -3.13288 -0.00000 -0.00002 -0.00012 -0.00014 -3.13302 D14 -0.00134 0.00001 0.00001 0.00026 0.00027 -0.00108 D15 -3.13549 -0.00000 -0.00000 -0.00005 -0.00005 -3.13554 D16 0.00210 -0.00001 -0.00001 -0.00008 -0.00009 0.00202 D17 3.14109 0.00000 0.00001 0.00005 0.00006 3.14115 D18 3.13358 -0.00001 0.00001 -0.00007 -0.00005 3.13353 D19 -0.01062 0.00000 0.00004 0.00006 0.00010 -0.01052 D20 1.75912 0.00000 -0.00007 0.00011 0.00004 1.75916 D21 -0.37135 -0.00000 -0.00007 0.00009 0.00002 -0.37133 D22 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0.00000 0.00006 0.00007 0.00014 -3.13156 D41 2.02297 -0.00000 0.00012 -0.00001 0.00011 2.02308 D42 -1.08268 -0.00000 0.00009 0.00003 0.00013 -1.08255 D43 -2.16280 0.00000 0.00012 0.00003 0.00014 -2.16265 D44 1.01474 0.00000 0.00009 0.00007 0.00016 1.01490 D45 0.09669 0.00000 -0.00026 0.00016 -0.00011 0.09659 D46 -3.04451 0.00000 -0.00016 0.00012 -0.00004 -3.04455 D47 -1.92388 0.00000 -0.00035 0.00018 -0.00016 -1.92404 D48 1.21811 0.00000 -0.00025 0.00015 -0.00010 1.21801 D49 2.24104 -0.00000 -0.00032 0.00015 -0.00017 2.24087 D50 -0.90016 -0.00000 -0.00022 0.00012 -0.00010 -0.90026 D51 -3.12309 0.00000 0.00000 0.00004 0.00005 -3.12304 D52 -0.03198 0.00000 -0.00008 0.00009 0.00001 -0.03198 D53 -0.01550 0.00000 0.00003 0.00000 0.00003 -0.01547 D54 3.07560 0.00000 -0.00006 0.00005 -0.00001 3.07559 D55 0.05775 0.00000 -0.00002 -0.00002 -0.00003 0.05772 D56 -3.12428 -0.00000 -0.00000 -0.00009 -0.00009 -3.12437 D57 -3.04891 0.00000 -0.00004 0.00003 -0.00001 -3.04892 D58 0.05224 -0.00000 -0.00003 -0.00004 -0.00007 0.05217 D59 3.13807 0.00000 0.00001 -0.00001 0.00000 3.13807 D60 -0.04281 0.00000 -0.00001 0.00002 0.00001 -0.04280 D61 0.04464 -0.00000 0.00010 -0.00005 0.00005 0.04468 D62 -3.13624 -0.00000 0.00007 -0.00002 0.00005 -3.13619 D63 -3.11438 0.00000 -0.00004 0.00003 -0.00001 -3.11439 D64 0.06914 -0.00000 0.00001 -0.00001 -0.00000 0.06914 D65 0.06713 0.00000 -0.00001 -0.00000 -0.00001 0.06712 D66 -3.03254 -0.00000 0.00003 -0.00003 -0.00000 -3.03254 D67 -0.03071 -0.00000 0.00001 -0.00004 -0.00002 -0.03073 D68 3.06718 -0.00000 -0.00003 -0.00000 -0.00003 3.06715 D69 3.07171 -0.00000 0.00002 -0.00001 0.00001 3.07172 D70 -0.02869 0.00000 0.00001 0.00006 0.00007 -0.02863 D71 0.06091 0.00000 0.00019 0.00005 0.00024 0.06114 D72 -3.13401 0.00000 0.00017 -0.00001 0.00016 -3.13386 D73 -3.08107 0.00000 0.00009 0.00008 0.00017 -3.08090 D74 0.00719 0.00000 0.00007 0.00003 0.00010 0.00729 D75 0.00450 0.00000 -0.00000 0.00003 0.00003 0.00453 D76 3.13523 0.00000 0.00001 0.00001 0.00003 3.13525 D77 -3.12925 -0.00000 -0.00003 -0.00005 -0.00008 -3.12932 D78 0.00149 -0.00000 -0.00001 -0.00007 -0.00008 0.00140 D79 -3.03547 -0.00000 -0.00042 -0.00016 -0.00058 -3.03605 D80 0.10479 -0.00000 -0.00041 -0.00014 -0.00055 0.10424 D81 0.11769 -0.00000 -0.00044 -0.00013 -0.00057 0.11711 D82 -3.02524 -0.00000 -0.00043 -0.00012 -0.00055 -3.02579 D83 -3.14118 0.00000 0.00002 0.00002 0.00004 -3.14114 D84 0.00801 -0.00000 -0.00000 -0.00000 -0.00000 0.00800 D85 0.00175 0.00000 0.00000 0.00001 0.00001 0.00176 D86 -3.13226 -0.00000 -0.00001 -0.00002 -0.00003 -3.13228 D87 3.14007 -0.00000 -0.00001 -0.00001 -0.00003 3.14004 D88 0.00107 -0.00000 -0.00002 -0.00001 -0.00003 0.00104 D89 -0.00283 0.00000 -0.00000 -0.00000 -0.00000 -0.00283 D90 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D91 0.00025 -0.00000 -0.00000 -0.00001 -0.00001 0.00024 D92 -3.13935 -0.00000 -0.00001 -0.00001 -0.00002 -3.13937 D93 3.13444 0.00000 0.00002 0.00001 0.00003 3.13447 D94 -0.00516 0.00000 0.00001 0.00001 0.00002 -0.00515 D95 -0.00121 -0.00000 -0.00001 0.00000 -0.00000 -0.00121 D96 3.14067 -0.00000 -0.00001 -0.00000 -0.00001 3.14066 D97 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D98 -0.00291 0.00000 -0.00000 0.00000 0.00000 -0.00291 D99 0.00014 0.00000 0.00001 0.00000 0.00001 0.00015 D100 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D101 3.14144 0.00000 0.00001 0.00001 0.00002 3.14146 D102 -0.00043 0.00000 0.00001 0.00001 0.00002 -0.00041 D103 0.00190 -0.00000 -0.00001 -0.00000 -0.00001 0.00189 D104 3.14088 -0.00000 0.00000 -0.00001 -0.00000 3.14087 D105 -3.13941 -0.00000 -0.00001 -0.00001 -0.00001 -3.13942 D106 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002651 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.804955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106866 5.344146 7.710049 2 9 0 -0.415742 7.455298 1.435538 3 9 0 2.928907 10.178063 4.787166 4 8 0 2.676006 5.921923 5.020531 5 1 0 1.742521 5.722634 4.875913 6 7 0 5.316902 6.037706 1.684966 7 7 0 4.960399 8.107768 2.521155 8 7 0 4.776372 7.164797 3.487071 9 7 0 1.862086 7.730868 8.745142 10 7 0 -0.020043 9.130664 15.992691 11 6 0 5.280763 7.383026 1.464876 12 6 0 4.993280 5.939277 2.963231 13 6 0 4.393933 7.533315 4.836427 14 6 0 2.870531 7.324870 5.109556 15 6 0 1.981939 8.113679 4.086512 16 6 0 1.146000 7.421762 3.200705 17 6 0 0.391208 8.149004 2.295031 18 6 0 0.390912 9.540698 2.261235 19 6 0 1.239757 10.234241 3.117324 20 6 0 2.010188 9.506380 3.980261 21 6 0 2.522109 7.840192 6.459629 22 6 0 2.161954 7.124877 7.580081 23 6 0 1.693776 5.508709 9.334280 24 6 0 1.607867 6.863437 9.726836 25 6 0 1.259282 7.333233 11.080253 26 6 0 1.112618 6.437218 12.149975 27 6 0 0.783778 6.895613 13.417275 28 6 0 0.595235 8.268020 13.633854 29 6 0 0.740632 9.173096 12.571115 30 6 0 1.070589 8.705464 11.308919 31 6 0 0.255072 8.744923 14.938210 32 1 0 5.500960 7.835685 0.509997 33 1 0 4.907140 5.032225 3.539451 34 1 0 1.096819 6.342228 3.160841 35 1 0 -0.303619 10.043377 1.592479 36 1 0 2.550779 8.914968 6.593158 37 1 0 1.522615 4.632731 9.941405 38 1 0 1.259731 5.374385 12.008693 39 1 0 0.674672 6.197550 14.237114 40 1 0 0.594832 10.232508 12.738884 41 1 0 1.182526 9.401035 10.488211 42 1 0 4.666952 8.573780 4.983767 43 1 0 4.945893 6.910628 5.541192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084490 0.000000 3 F 5.708393 5.462009 0.000000 4 O 2.809137 4.976175 4.270029 0.000000 5 H 2.882416 4.415473 4.611533 0.965415 0.000000 6 N 6.861995 5.910583 5.698133 4.256022 4.801834 7 N 6.534897 5.523330 3.680745 4.030291 4.646342 8 N 5.317384 5.590279 3.766052 2.882320 3.634965 9 N 2.613002 7.661250 4.774143 4.219891 4.360990 10 N 9.352199 14.658586 11.634309 11.745340 11.760274 11 C 7.296083 5.697039 4.937719 4.643518 5.187604 12 C 5.587293 5.821485 5.055263 3.098797 3.777926 13 C 4.275610 5.891103 3.023808 2.362573 3.210936 14 C 3.356936 4.931024 2.871943 1.419164 1.973362 15 C 4.562449 3.634556 2.376836 2.481514 2.529342 16 C 5.057068 2.357112 3.645931 2.811085 2.459511 17 C 6.335071 1.367891 4.094843 4.196253 3.791341 18 C 7.088379 2.383560 3.637029 5.092239 4.820891 19 C 6.764468 3.645765 2.375870 4.927585 4.868265 20 C 5.589710 4.070342 1.395098 3.791281 3.897509 21 C 2.822449 5.832718 2.903147 2.403007 2.756803 22 C 1.786318 6.671514 4.208388 2.874482 3.074855 23 C 1.683999 8.404130 6.633601 4.443417 4.463762 24 C 2.573845 8.555169 6.093622 4.916979 4.985080 25 C 4.004140 9.789848 7.105184 6.381154 6.428171 26 C 4.679346 10.870672 8.455991 7.317013 7.336169 27 C 6.060532 12.054630 9.479179 8.662212 8.674672 28 C 6.776838 12.267090 9.346559 9.166412 9.192213 29 C 6.336988 11.326478 8.147906 8.445539 8.492679 30 C 5.032315 10.062591 6.939391 7.061819 7.122663 31 C 8.200045 13.580695 10.594667 10.592007 10.611152 32 H 8.340766 6.000724 5.513290 5.655773 6.136129 33 H 5.033162 6.215368 5.652419 2.821900 3.503942 34 H 4.765674 2.550184 4.551386 2.475668 1.934502 35 H 8.081947 2.595256 4.546801 6.133196 5.799694 36 H 3.767661 6.126331 2.236067 3.383365 3.713921 37 H 2.413796 9.169181 7.700295 5.216064 5.186083 38 H 4.381426 10.905458 8.832436 7.151227 7.157577 39 H 6.736620 12.909348 10.498932 9.435397 9.433871 40 H 7.174365 11.683312 8.287381 9.082147 9.136874 41 H 5.003093 9.396342 6.012947 6.650581 6.733655 42 H 4.941376 6.298786 2.373432 3.316258 4.085703 43 H 3.901010 6.774968 3.913172 2.530022 3.480735 6 7 8 9 10 6 N 0.000000 7 N 2.260855 0.000000 8 N 2.193192 1.362370 0.000000 9 N 8.040437 6.962730 6.038279 0.000000 10 N 15.580769 14.399076 13.537384 7.617664 0.000000 11 C 1.363684 1.320458 2.095544 8.050504 15.563103 12 C 1.322264 2.213338 1.350317 6.815032 14.320795 13 C 3.608382 2.451808 1.450112 4.661258 12.103592 14 C 4.401061 3.417645 2.508049 3.794639 11.404339 15 C 4.604244 3.364759 3.011405 4.675869 12.116076 16 C 4.648602 3.934722 3.650704 5.599028 12.958199 17 C 5.393720 4.574969 4.649654 6.628895 13.738947 18 C 6.071936 4.795942 5.136130 6.890638 13.743722 19 C 6.023758 4.326717 4.697429 6.190841 12.983839 20 C 5.313609 3.576150 3.657598 5.087089 12.188580 21 C 5.818697 4.639875 3.791301 2.381418 9.950232 22 C 6.774069 5.864307 4.856903 1.347039 8.919434 23 C 8.480500 7.990282 6.814314 2.305082 7.771111 24 C 8.894405 8.044232 7.004635 1.334461 6.859398 25 C 10.315720 9.357153 8.369868 2.444223 5.385117 26 C 11.285035 10.502872 9.433894 3.718618 4.827426 27 C 12.606835 11.731961 10.706177 4.867158 3.503477 28 C 13.040106 11.940369 11.029787 5.078676 2.585892 29 C 12.218067 10.951852 10.141021 4.239782 3.505369 30 C 10.852123 9.628741 8.791347 2.854690 4.827835 31 C 14.442978 13.293958 12.412394 6.478031 1.156034 32 H 2.155727 2.100236 3.136573 9.003888 16.488549 33 H 2.148955 3.240174 2.137219 6.607136 14.005625 34 H 4.481075 4.295763 3.784462 5.805030 13.178738 35 H 6.902478 5.684972 6.138567 7.822952 14.431895 36 H 6.326169 4.799901 4.202872 2.550966 9.747147 37 H 9.194528 8.885626 7.658767 3.338374 7.696055 38 H 11.112154 10.544179 9.390973 4.070210 5.623139 39 H 13.384029 12.620621 11.546555 5.824326 3.488243 40 H 12.731198 11.312589 10.606232 4.879970 3.489899 41 H 10.290878 8.911725 8.181226 2.507897 5.640796 42 H 4.211436 2.523437 2.058471 4.767150 11.978083 43 H 3.971161 3.248689 2.076717 4.521941 11.782313 11 12 13 14 15 11 C 0.000000 12 C 2.100506 0.000000 13 C 3.489471 2.531607 0.000000 14 C 4.369930 3.321542 1.561667 0.000000 15 C 4.276571 3.880458 2.591700 1.567939 0.000000 16 C 4.484514 4.129857 3.638282 2.574316 1.400784 17 C 5.018329 5.148636 4.781168 3.840284 2.396054 18 C 5.403737 5.885985 5.165788 4.378508 2.810584 19 C 5.214377 5.706084 4.494345 3.884951 2.446823 20 C 4.640307 4.759980 3.210645 2.602784 1.397034 21 C 5.724223 4.684545 2.496534 1.486490 2.449136 22 C 6.869449 5.544128 3.560363 2.577901 3.635266 23 C 8.849127 7.187655 5.623216 4.746735 5.865831 24 C 9.056496 7.619806 5.668069 4.809004 5.789326 25 C 10.422583 9.042781 6.989380 6.184288 7.074160 26 C 11.508228 9.985176 8.090515 7.310656 8.281647 27 C 12.779682 11.310239 9.331176 8.576538 9.485906 28 C 13.069866 11.774040 9.610651 8.873002 9.648757 29 C 12.131186 10.993363 8.709816 7.976671 8.640122 30 C 10.787937 9.627554 7.369647 6.601359 7.303693 31 C 14.444481 13.180378 10.983814 10.269353 11.006357 32 H 1.079435 3.142047 4.476040 5.323160 5.025161 33 H 3.157486 1.078050 2.863735 3.445174 4.283857 34 H 4.633027 3.922222 3.885516 2.812317 2.185942 35 H 6.187008 6.839571 6.236233 5.462173 3.894574 36 H 6.008238 5.291211 2.896944 2.198119 2.692382 37 H 9.671573 7.902372 6.535951 5.693088 6.826987 38 H 11.461911 9.801983 8.119458 7.348276 8.413458 39 H 13.629067 12.075492 10.197553 9.455420 10.412263 40 H 12.537174 11.547361 9.174292 8.475837 9.015378 41 H 10.113776 9.117617 6.763444 6.007475 6.578609 42 H 3.765268 3.336114 1.085733 2.191513 2.868110 43 H 4.117238 2.755295 1.090456 2.159869 3.514036 16 17 18 19 20 16 C 0.000000 17 C 1.385221 0.000000 18 C 2.437755 1.392104 0.000000 19 C 2.815276 2.396751 1.390837 0.000000 20 C 2.387502 2.702511 2.361839 1.366750 0.000000 21 C 3.562211 4.688281 5.006020 4.306612 3.030762 22 C 4.505467 5.667109 6.104334 5.516773 4.318946 23 C 6.448300 7.630128 8.245141 7.822233 6.689321 24 C 6.566235 7.639677 8.023958 7.428558 6.337992 25 C 7.880859 8.865616 9.132472 8.474932 7.462996 26 C 9.003326 10.028487 10.389399 9.799098 8.773233 27 C 10.236520 11.199527 11.472055 10.837128 9.868000 28 C 10.481894 11.341282 11.445432 10.718155 9.835013 29 C 9.541283 10.332897 10.322358 9.526244 8.690548 30 C 8.209550 9.056566 9.111540 8.334747 7.431927 31 C 11.845401 12.657947 12.702653 11.954958 11.123709 32 H 5.135846 5.421631 5.664494 5.541577 5.198023 33 H 4.468871 5.626413 6.508185 6.378781 5.348337 34 H 1.081389 2.124136 3.396734 3.894880 3.393752 35 H 3.400096 2.136589 1.087334 2.177979 3.368022 36 H 3.963812 4.870764 4.880791 3.942168 2.732991 37 H 7.304626 8.491836 9.184438 8.833176 7.715272 38 H 9.043525 10.139431 10.636068 10.132870 9.060480 39 H 11.114098 12.103795 12.436994 11.843307 10.859788 40 H 9.958963 10.651596 10.502443 9.643150 8.901908 41 H 7.551596 8.325981 8.266153 7.418051 6.561215 42 H 4.111394 5.068700 5.160584 4.241038 2.989175 43 H 4.492029 5.728550 6.198648 5.536875 4.218151 21 22 23 24 25 21 C 0.000000 22 C 1.377243 0.000000 23 C 3.792830 2.430721 0.000000 24 C 3.530514 2.232470 1.413071 0.000000 25 C 4.816835 3.620695 2.562439 1.474434 0.000000 26 C 6.027854 4.738978 3.021259 2.509688 1.403089 27 C 7.233454 6.002064 4.407091 3.781467 2.424724 28 C 7.440791 6.356851 5.225603 4.273531 2.799226 29 C 6.503887 5.579048 4.981296 3.765175 2.424204 30 C 5.135291 4.194469 3.808780 2.486909 1.403892 31 C 8.822943 7.771924 6.629252 5.703372 4.229083 32 H 6.653698 7.851133 9.888247 10.052441 11.400640 33 H 4.701116 5.314314 6.643252 7.247225 8.687070 34 H 3.893244 4.612671 6.257992 6.606446 7.982830 35 H 6.043833 7.102680 9.191751 8.940558 9.990265 36 H 1.083419 2.080775 4.455424 3.862357 4.929895 37 H 4.838342 3.492191 1.079460 2.242623 2.942623 38 H 6.202089 4.846735 2.712734 2.746879 2.167738 39 H 8.160916 6.883896 5.054785 4.653693 3.405483 40 H 6.990465 6.223061 5.925646 4.631340 3.405635 41 H 4.523294 3.820654 4.091838 2.683283 2.152257 42 H 2.704936 3.887825 6.096016 5.897456 7.093540 43 H 2.753605 3.457352 5.189331 5.353901 6.667149 26 27 28 29 30 26 C 0.000000 27 C 1.387196 0.000000 28 C 2.412762 1.402125 0.000000 29 C 2.792984 2.429974 1.403466 0.000000 30 C 2.419521 2.793383 2.413015 1.385890 0.000000 31 C 3.719562 2.452085 1.429857 2.454025 3.719997 32 H 12.518080 13.774374 14.017442 13.035335 11.704760 33 H 9.513859 10.864886 11.443770 10.773929 9.411506 34 H 8.989649 10.276121 10.660406 9.833308 8.483911 35 H 11.245925 12.284814 12.204694 11.062473 9.903922 36 H 6.251861 7.332712 7.335809 6.251339 4.947045 37 H 2.881328 4.212860 5.263985 5.304883 4.319905 38 H 1.082228 2.127151 3.384646 3.875047 3.409039 39 H 2.146016 1.082281 2.158027 3.410832 3.875656 40 H 3.875454 3.410394 2.158746 1.082478 2.145462 41 H 3.398611 3.874991 3.394658 2.141429 1.081624 42 H 8.279657 9.435007 9.565374 8.564055 7.277274 43 H 7.654679 8.908204 9.287729 8.498399 7.176774 31 32 33 34 35 31 C 0.000000 32 H 15.379187 0.000000 33 H 12.859143 4.170083 0.000000 34 H 12.049394 5.352928 4.046973 0.000000 35 H 13.420382 6.303872 7.486945 4.256700 0.000000 36 H 8.656736 6.846405 5.472957 4.529215 5.867512 37 H 6.594304 10.725558 7.252559 7.005692 10.115077 38 H 4.577328 12.500641 9.227607 8.902120 11.521331 39 H 2.675202 14.642755 11.563380 11.085259 13.252707 40 H 2.676823 13.392555 11.413523 10.350129 11.184155 41 H 4.592727 10.984714 9.013574 7.940655 9.041863 42 H 10.889670 4.610311 3.832277 4.587890 6.194120 43 H 10.661725 5.145557 2.745336 4.561197 7.277625 36 37 38 39 40 36 H 0.000000 37 H 5.532217 0.000000 38 H 6.597769 2.211976 0.000000 39 H 8.326716 4.649815 2.446580 0.000000 40 H 6.582673 6.328047 4.957482 4.304876 0.000000 41 H 4.156900 4.811588 4.304851 4.957268 2.470275 42 H 2.680436 7.070849 8.437706 10.354188 8.914897 43 H 3.295539 6.022417 7.601079 9.714466 9.042863 41 42 43 41 H 0.000000 42 H 6.566924 0.000000 43 H 6.696122 1.776121 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): 0.3065815 0.0580396 0.0548336 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 2788.5133266111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.chk" B after Tr= 0.000653 -0.000340 0.000190 Rot= 1.000000 0.000006 -0.000001 -0.000023 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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 948 577. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956783 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000006692 -0.000009107 0.000008741 2 9 0.000001448 0.000000630 0.000002896 3 9 0.000011833 0.000005726 0.000011972 4 8 -0.000000831 -0.000021461 -0.000007967 5 1 -0.000002282 0.000002146 0.000002665 6 7 0.000010170 -0.000002898 0.000003166 7 7 0.000011261 0.000001473 0.000000823 8 7 -0.000004351 -0.000004724 0.000001092 9 7 -0.000000888 -0.000006885 -0.000013313 10 7 0.000001250 -0.000000073 0.000007068 11 6 -0.000016640 0.000007275 -0.000004850 12 6 -0.000005501 -0.000001606 -0.000010622 13 6 -0.000009815 0.000000849 0.000002981 14 6 0.000004028 0.000021794 -0.000007409 15 6 0.000005556 -0.000017023 0.000009996 16 6 0.000003138 0.000014123 -0.000002586 17 6 -0.000007073 -0.000011224 -0.000008449 18 6 -0.000000088 0.000019236 0.000005161 19 6 0.000012105 -0.000009266 0.000014140 20 6 -0.000025889 0.000009006 -0.000027033 21 6 -0.000002545 -0.000002074 0.000005651 22 6 0.000005176 0.000016221 0.000006425 23 6 0.000005909 0.000004884 -0.000009122 24 6 -0.000000756 -0.000005765 0.000003023 25 6 -0.000000361 -0.000001558 0.000004889 26 6 0.000001679 -0.000006989 -0.000006330 27 6 -0.000000035 -0.000003583 0.000008319 28 6 0.000001111 -0.000002050 0.000004341 29 6 0.000000844 0.000005996 -0.000000714 30 6 0.000003187 -0.000000673 0.000000816 31 6 0.000004114 -0.000007921 -0.000010753 32 1 -0.000001299 0.000000766 0.000000961 33 1 -0.000001861 0.000004604 0.000001303 34 1 -0.000001413 0.000002570 0.000005524 35 1 -0.000001075 -0.000002026 0.000001461 36 1 -0.000001576 0.000000980 -0.000002351 37 1 0.000001952 -0.000000259 -0.000001964 38 1 -0.000000784 0.000001793 0.000001102 39 1 0.000001858 -0.000000943 -0.000003041 40 1 0.000002794 -0.000004134 0.000000081 41 1 0.000000659 -0.000001270 0.000002410 42 1 0.000003312 0.000000739 -0.000000621 43 1 -0.000001629 0.000002701 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027033 RMS 0.000007462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020858 RMS 0.000003436 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.06D-08 DEPred=-1.80D-08 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.50D-03 DXMaxT set to 6.56D-02 ITU= 0 0 0 0 0 -1 0 1 1 -1 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00388 0.00461 0.00827 0.01067 Eigenvalues --- 0.01174 0.01449 0.01534 0.01597 0.01754 Eigenvalues --- 0.01778 0.01783 0.01959 0.02048 0.02051 Eigenvalues --- 0.02074 0.02114 0.02118 0.02129 0.02155 Eigenvalues --- 0.02157 0.02185 0.02187 0.02192 0.02221 Eigenvalues --- 0.02250 0.02281 0.02303 0.02339 0.02442 Eigenvalues --- 0.02463 0.02483 0.03290 0.04539 0.04736 Eigenvalues --- 0.05440 0.06083 0.06621 0.07003 0.07476 Eigenvalues --- 0.07734 0.08645 0.09492 0.12335 0.13058 Eigenvalues --- 0.15725 0.15785 0.15918 0.15995 0.16000 Eigenvalues --- 0.16003 0.16009 0.16012 0.16065 0.16153 Eigenvalues --- 0.16275 0.17484 0.19737 0.21512 0.22047 Eigenvalues --- 0.22207 0.23026 0.23601 0.23780 0.23822 Eigenvalues --- 0.23883 0.23967 0.24412 0.24895 0.24941 Eigenvalues --- 0.25002 0.25254 0.25402 0.25711 0.25796 Eigenvalues --- 0.26526 0.27168 0.28523 0.31530 0.33692 Eigenvalues --- 0.34605 0.34941 0.35157 0.35216 0.35383 Eigenvalues --- 0.35529 0.35543 0.35632 0.35707 0.35789 Eigenvalues --- 0.35965 0.36087 0.36232 0.36471 0.37005 Eigenvalues --- 0.38653 0.41074 0.41456 0.41642 0.42093 Eigenvalues --- 0.42276 0.43473 0.44682 0.45148 0.45523 Eigenvalues --- 0.45726 0.46183 0.46438 0.46914 0.48102 Eigenvalues --- 0.48486 0.48642 0.50538 0.51024 0.51711 Eigenvalues --- 0.52790 0.53460 0.54246 0.54390 0.55734 Eigenvalues --- 0.59730 0.63656 1.30887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.58926431D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53188 -0.53188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021625 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37565 0.00001 -0.00000 0.00003 0.00002 3.37568 R2 3.18230 -0.00001 0.00001 -0.00002 -0.00001 3.18229 R3 2.58494 -0.00000 0.00001 -0.00001 -0.00000 2.58494 R4 2.63635 0.00002 -0.00001 0.00003 0.00003 2.63638 R5 1.82437 0.00000 -0.00000 0.00000 0.00000 1.82437 R6 2.68183 0.00002 -0.00002 0.00004 0.00002 2.68185 R7 2.57699 0.00000 -0.00000 0.00001 0.00000 2.57699 R8 2.49872 -0.00000 -0.00000 -0.00001 -0.00001 2.49871 R9 2.57451 0.00000 -0.00000 -0.00000 -0.00000 2.57450 R10 2.49530 -0.00000 0.00000 -0.00000 0.00000 2.49530 R11 2.55173 -0.00000 0.00000 0.00000 0.00001 2.55174 R12 2.74032 0.00000 -0.00000 0.00000 -0.00000 2.74031 R13 2.54553 -0.00001 -0.00000 -0.00001 -0.00001 2.54552 R14 2.52177 0.00000 0.00000 0.00000 0.00000 2.52177 R15 2.18459 0.00001 0.00000 0.00000 0.00000 2.18459 R16 2.03984 -0.00000 -0.00000 -0.00000 -0.00000 2.03983 R17 2.03722 -0.00000 -0.00000 -0.00000 -0.00000 2.03722 R18 2.95112 -0.00001 -0.00002 -0.00001 -0.00003 2.95109 R19 2.05174 0.00000 -0.00000 0.00000 0.00000 2.05174 R20 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R21 2.96298 -0.00001 0.00005 -0.00004 0.00001 2.96298 R22 2.80906 0.00000 0.00000 0.00001 0.00001 2.80907 R23 2.64710 -0.00001 0.00001 -0.00001 -0.00001 2.64709 R24 2.64001 0.00000 -0.00001 0.00001 0.00000 2.64001 R25 2.61769 -0.00000 -0.00001 0.00000 -0.00001 2.61768 R26 2.04353 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R27 2.63070 0.00001 0.00001 0.00001 0.00002 2.63072 R28 2.62830 0.00000 -0.00001 0.00000 -0.00001 2.62829 R29 2.05476 -0.00000 -0.00000 -0.00000 -0.00001 2.05476 R30 2.58278 -0.00002 -0.00000 -0.00003 -0.00003 2.58275 R31 2.60261 -0.00000 0.00001 -0.00001 -0.00000 2.60261 R32 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R33 2.67032 -0.00000 -0.00001 -0.00000 -0.00001 2.67030 R34 2.03988 -0.00000 -0.00000 -0.00000 -0.00000 2.03988 R35 2.78628 0.00000 0.00001 0.00000 0.00001 2.78629 R36 2.65145 -0.00000 0.00000 -0.00000 -0.00000 2.65145 R37 2.65297 0.00000 0.00000 0.00000 0.00001 2.65298 R38 2.62142 0.00000 -0.00000 0.00000 0.00000 2.62142 R39 2.04511 -0.00000 -0.00000 -0.00000 -0.00001 2.04511 R40 2.64963 0.00000 0.00000 0.00000 0.00000 2.64964 R41 2.04521 -0.00000 -0.00000 -0.00000 -0.00001 2.04521 R42 2.65217 0.00000 0.00000 0.00000 0.00000 2.65217 R43 2.70204 -0.00001 -0.00001 -0.00001 -0.00001 2.70202 R44 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R45 2.04559 -0.00000 -0.00000 -0.00000 -0.00000 2.04558 R46 2.04397 -0.00000 -0.00000 -0.00000 -0.00000 2.04397 A1 1.55112 -0.00000 -0.00000 -0.00001 -0.00001 1.55111 A2 1.92410 -0.00000 0.00000 -0.00001 -0.00001 1.92410 A3 1.79566 -0.00000 -0.00000 -0.00001 -0.00001 1.79565 A4 1.79264 0.00000 -0.00001 -0.00001 -0.00001 1.79263 A5 1.90863 -0.00000 0.00000 -0.00000 0.00000 1.90863 A6 2.11702 -0.00000 -0.00001 -0.00001 -0.00002 2.11700 A7 2.25750 0.00000 0.00000 0.00001 0.00002 2.25752 A8 1.96736 0.00000 -0.00000 0.00000 0.00000 1.96736 A9 2.00291 -0.00000 0.00000 0.00001 0.00001 2.00292 A10 2.15444 -0.00000 0.00001 -0.00001 -0.00000 2.15444 A11 2.12582 0.00000 -0.00001 -0.00000 -0.00001 2.12580 A12 1.92494 0.00000 -0.00000 0.00001 0.00001 1.92494 A13 2.21293 0.00000 -0.00000 0.00001 0.00001 2.21294 A14 2.14532 -0.00001 0.00000 -0.00002 -0.00002 2.14530 A15 1.96719 -0.00000 -0.00000 0.00000 -0.00000 1.96718 A16 1.87915 -0.00000 0.00000 -0.00001 -0.00000 1.87915 A17 1.89947 0.00000 0.00000 0.00000 0.00001 1.89948 A18 1.92781 0.00000 0.00001 0.00002 0.00003 1.92784 A19 1.88023 -0.00000 -0.00001 -0.00001 -0.00002 1.88021 A20 1.90947 -0.00000 -0.00000 -0.00001 -0.00001 1.90946 A21 1.82832 -0.00000 -0.00001 -0.00000 -0.00001 1.82832 A22 1.95922 0.00000 -0.00001 -0.00000 -0.00001 1.95921 A23 1.94717 0.00000 0.00002 0.00000 0.00003 1.94720 A24 1.95150 0.00000 0.00001 0.00000 0.00001 1.95151 A25 1.91901 -0.00000 0.00004 -0.00001 0.00003 1.91904 A26 1.86018 -0.00000 -0.00006 0.00001 -0.00005 1.86012 A27 2.09706 0.00000 -0.00002 0.00002 -0.00001 2.09705 A28 2.14087 0.00000 0.00002 -0.00000 0.00001 2.14088 A29 2.04473 -0.00000 0.00001 -0.00001 -0.00001 2.04472 A30 2.07065 0.00001 -0.00000 0.00001 0.00001 2.07066 A31 2.14546 -0.00001 -0.00001 -0.00003 -0.00004 2.14543 A32 2.06601 0.00000 0.00001 0.00002 0.00002 2.06603 A33 2.05557 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A34 2.08473 0.00001 -0.00000 0.00001 0.00001 2.08474 A35 2.14223 -0.00001 -0.00000 -0.00001 -0.00001 2.14221 A36 2.07537 -0.00000 -0.00001 -0.00000 -0.00001 2.07536 A37 2.06830 -0.00000 0.00000 -0.00001 -0.00001 2.06829 A38 2.13871 0.00000 0.00000 0.00002 0.00002 2.13873 A39 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 A40 2.03677 -0.00001 0.00002 -0.00002 -0.00000 2.03677 A41 2.07144 0.00000 -0.00001 0.00001 0.00000 2.07144 A42 2.17428 0.00000 -0.00001 0.00001 0.00000 2.17429 A43 2.23970 0.00000 0.00000 -0.00000 0.00000 2.23970 A44 2.03716 -0.00000 -0.00000 -0.00001 -0.00001 2.03714 A45 2.00633 0.00000 0.00000 0.00001 0.00001 2.00634 A46 1.95915 -0.00000 -0.00000 -0.00000 -0.00000 1.95915 A47 2.19569 0.00000 0.00000 -0.00000 -0.00000 2.19569 A48 2.12728 0.00000 -0.00000 0.00001 0.00001 2.12728 A49 1.95686 0.00000 -0.00000 0.00001 0.00001 1.95687 A50 2.09678 -0.00000 -0.00000 -0.00001 -0.00001 2.09678 A51 2.22952 -0.00000 0.00001 -0.00001 0.00000 2.22952 A52 1.99022 -0.00000 0.00000 -0.00001 -0.00000 1.99022 A53 2.10970 0.00000 0.00000 0.00001 0.00001 2.10970 A54 2.18321 -0.00000 -0.00001 -0.00000 -0.00001 2.18321 A55 2.11890 -0.00000 0.00001 -0.00000 0.00000 2.11890 A56 2.08602 -0.00000 -0.00000 -0.00000 -0.00000 2.08602 A57 2.07827 0.00000 -0.00000 0.00000 0.00000 2.07827 A58 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A59 2.10996 0.00000 0.00000 0.00001 0.00001 2.10997 A60 2.06691 -0.00000 -0.00001 -0.00000 -0.00001 2.06690 A61 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A62 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A63 2.09527 0.00000 0.00000 0.00000 0.00001 2.09528 A64 2.09477 0.00000 -0.00000 0.00001 0.00000 2.09477 A65 2.09366 -0.00000 -0.00000 -0.00000 -0.00001 2.09365 A66 2.09476 -0.00000 0.00000 -0.00000 0.00000 2.09476 A67 2.09060 -0.00000 -0.00000 -0.00001 -0.00001 2.09059 A68 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A69 2.09839 0.00000 -0.00000 0.00000 -0.00000 2.09839 A70 2.10616 0.00000 0.00000 0.00000 0.00000 2.10617 A71 2.08412 0.00000 -0.00000 0.00000 -0.00000 2.08412 A72 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09289 A73 3.14176 0.00000 -0.00001 0.00001 -0.00000 3.14175 A74 3.14149 0.00000 -0.00000 -0.00002 -0.00002 3.14147 D1 -0.00742 -0.00000 0.00004 -0.00010 -0.00005 -0.00748 D2 3.08518 -0.00000 0.00000 -0.00005 -0.00004 3.08513 D3 0.00164 0.00000 -0.00003 0.00008 0.00005 0.00169 D4 3.13616 0.00000 0.00002 0.00005 0.00007 3.13623 D5 -2.80528 -0.00000 -0.00013 -0.00016 -0.00029 -2.80558 D6 -0.68418 -0.00000 -0.00012 -0.00016 -0.00029 -0.68447 D7 1.40245 -0.00000 -0.00018 -0.00015 -0.00034 1.40211 D8 0.00226 0.00001 -0.00017 0.00025 0.00008 0.00234 D9 3.13659 -0.00000 0.00000 -0.00001 -0.00001 3.13658 D10 -0.00248 -0.00000 0.00012 -0.00015 -0.00003 -0.00251 D11 -3.14150 -0.00000 0.00004 -0.00007 -0.00003 -3.14152 D12 -0.00055 0.00000 -0.00005 0.00013 0.00008 -0.00047 D13 -3.13302 0.00000 -0.00007 0.00009 0.00002 -3.13300 D14 -0.00108 -0.00001 0.00014 -0.00024 -0.00010 -0.00118 D15 -3.13554 0.00000 -0.00003 0.00002 -0.00001 -3.13555 D16 0.00202 0.00000 -0.00005 0.00002 -0.00003 0.00198 D17 3.14115 -0.00000 0.00003 -0.00007 -0.00003 3.14112 D18 3.13353 0.00000 -0.00003 0.00006 0.00003 3.13355 D19 -0.01052 -0.00000 0.00005 -0.00002 0.00003 -0.01050 D20 1.75916 0.00000 0.00002 0.00011 0.00013 1.75928 D21 -0.37133 -0.00000 0.00001 0.00009 0.00010 -0.37123 D22 -2.43939 0.00000 0.00001 0.00010 0.00011 -2.43928 D23 -1.37130 0.00000 -0.00000 0.00006 0.00006 -1.37124 D24 2.78140 -0.00000 -0.00001 0.00004 0.00003 2.78143 D25 0.71333 0.00000 -0.00001 0.00005 0.00004 0.71337 D26 0.01146 0.00000 -0.00004 0.00009 0.00005 0.01150 D27 -3.08334 0.00000 -0.00000 0.00004 0.00004 -3.08330 D28 -0.01038 -0.00000 0.00001 -0.00003 -0.00001 -0.01039 D29 3.14157 -0.00000 0.00002 -0.00002 -0.00000 3.14157 D30 1.14090 -0.00000 -0.00000 -0.00005 -0.00005 1.14085 D31 -0.98527 -0.00000 0.00001 -0.00005 -0.00004 -0.98531 D32 -3.04793 0.00000 0.00004 -0.00005 -0.00001 -3.04794 D33 -3.03949 -0.00000 0.00000 -0.00004 -0.00004 -3.03953 D34 1.11753 -0.00000 0.00001 -0.00004 -0.00003 1.11750 D35 -0.94513 0.00000 0.00005 -0.00004 0.00000 -0.94513 D36 -0.95485 -0.00000 0.00000 -0.00005 -0.00005 -0.95490 D37 -3.08102 -0.00000 0.00001 -0.00005 -0.00004 -3.08106 D38 1.13950 0.00000 0.00005 -0.00005 -0.00000 1.13950 D39 -0.02593 0.00000 0.00006 0.00004 0.00010 -0.02582 D40 -3.13156 0.00000 0.00007 0.00004 0.00012 -3.13144 D41 2.02308 0.00000 0.00006 0.00004 0.00010 2.02318 D42 -1.08255 0.00000 0.00007 0.00004 0.00011 -1.08244 D43 -2.16265 -0.00000 0.00008 0.00003 0.00011 -2.16254 D44 1.01490 -0.00000 0.00009 0.00003 0.00012 1.01502 D45 0.09659 0.00000 -0.00006 0.00014 0.00009 0.09667 D46 -3.04455 0.00000 -0.00002 0.00015 0.00013 -3.04442 D47 -1.92404 0.00000 -0.00009 0.00015 0.00006 -1.92398 D48 1.21801 0.00000 -0.00005 0.00015 0.00010 1.21811 D49 2.24087 0.00000 -0.00009 0.00015 0.00006 2.24094 D50 -0.90026 0.00000 -0.00006 0.00015 0.00010 -0.90016 D51 -3.12304 0.00000 0.00003 0.00000 0.00003 -3.12301 D52 -0.03198 0.00000 0.00000 0.00006 0.00006 -0.03192 D53 -0.01547 0.00000 0.00002 0.00000 0.00002 -0.01545 D54 3.07559 0.00000 -0.00001 0.00006 0.00005 3.07564 D55 0.05772 -0.00000 -0.00002 -0.00003 -0.00005 0.05768 D56 -3.12437 0.00000 -0.00005 0.00001 -0.00004 -3.12441 D57 -3.04892 -0.00000 -0.00001 -0.00003 -0.00004 -3.04896 D58 0.05217 0.00000 -0.00004 0.00001 -0.00003 0.05214 D59 3.13807 0.00000 0.00000 0.00001 0.00001 3.13808 D60 -0.04280 -0.00000 0.00000 -0.00001 -0.00001 -0.04281 D61 0.04468 -0.00000 0.00002 -0.00004 -0.00001 0.04467 D62 -3.13619 -0.00000 0.00003 -0.00006 -0.00004 -3.13623 D63 -3.11439 0.00000 -0.00000 -0.00001 -0.00002 -3.11440 D64 0.06914 -0.00000 -0.00000 -0.00001 -0.00001 0.06912 D65 0.06712 0.00000 -0.00001 0.00001 0.00001 0.06713 D66 -3.03254 0.00000 -0.00000 0.00001 0.00001 -3.03254 D67 -0.03073 -0.00000 -0.00001 -0.00001 -0.00002 -0.03075 D68 3.06715 -0.00000 -0.00002 -0.00000 -0.00002 3.06713 D69 3.07172 0.00000 0.00000 0.00003 0.00004 3.07176 D70 -0.02863 -0.00000 0.00004 -0.00001 0.00003 -0.02860 D71 0.06114 -0.00000 0.00013 -0.00004 0.00009 0.06123 D72 -3.13386 0.00000 0.00008 0.00002 0.00010 -3.13376 D73 -3.08090 -0.00000 0.00009 -0.00004 0.00005 -3.08085 D74 0.00729 0.00000 0.00005 0.00001 0.00006 0.00735 D75 0.00453 -0.00000 0.00002 -0.00005 -0.00003 0.00450 D76 3.13525 -0.00000 0.00001 -0.00005 -0.00004 3.13521 D77 -3.12932 -0.00000 -0.00004 -0.00002 -0.00006 -3.12938 D78 0.00140 -0.00000 -0.00005 -0.00002 -0.00006 0.00134 D79 -3.03605 -0.00000 -0.00031 -0.00010 -0.00041 -3.03645 D80 0.10424 -0.00000 -0.00029 -0.00009 -0.00039 0.10385 D81 0.11711 -0.00000 -0.00030 -0.00010 -0.00040 0.11671 D82 -3.02579 -0.00000 -0.00029 -0.00009 -0.00038 -3.02617 D83 -3.14114 0.00000 0.00002 0.00000 0.00002 -3.14112 D84 0.00800 -0.00000 -0.00000 -0.00000 -0.00000 0.00800 D85 0.00176 0.00000 0.00001 -0.00000 0.00000 0.00176 D86 -3.13228 -0.00000 -0.00002 -0.00001 -0.00002 -3.13231 D87 3.14004 -0.00000 -0.00001 -0.00000 -0.00002 3.14002 D88 0.00104 -0.00000 -0.00002 -0.00000 -0.00002 0.00102 D89 -0.00283 0.00000 -0.00000 0.00000 0.00000 -0.00283 D90 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D91 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D92 -3.13937 -0.00000 -0.00001 -0.00000 -0.00001 -3.13938 D93 3.13447 0.00000 0.00002 0.00001 0.00002 3.13449 D94 -0.00515 0.00000 0.00001 0.00000 0.00001 -0.00513 D95 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D96 3.14066 -0.00000 -0.00001 -0.00000 -0.00001 3.14066 D97 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00290 D99 0.00015 0.00000 0.00001 0.00000 0.00001 0.00015 D100 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D101 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D102 -0.00041 0.00000 0.00001 0.00000 0.00001 -0.00040 D103 0.00189 -0.00000 -0.00000 -0.00000 -0.00001 0.00188 D104 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D105 -3.13942 -0.00000 -0.00001 -0.00000 -0.00001 -3.13943 D106 -0.00044 -0.00000 -0.00000 -0.00000 -0.00001 -0.00045 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-7.243428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7863 -DE/DX = 0.0 ! ! R2 R(1,23) 1.684 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3679 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3951 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9654 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4192 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3637 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3624 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3503 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4501 -DE/DX = 0.0 ! ! R13 R(9,22) 1.347 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3345 -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) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5617 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5679 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4865 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.397 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3852 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3921 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0873 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3667 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3772 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0834 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4131 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4744 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4039 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3872 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0822 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4021 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0823 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4035 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3859 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8726 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.243 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8838 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7107 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3562 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2961 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3452 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7213 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7583 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4401 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8003 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2908 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7915 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9176 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7115 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6675 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8315 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4553 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.729 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4045 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7553 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.2548 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.5648 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8127 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.9514 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.5802 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1527 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.6625 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.1544 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6393 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9259 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3735 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.7755 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4462 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.7405 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9098 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.505 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.5393 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.8463 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.6983 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.6849 -DE/DX = 0.0 ! ! A42 A(15,20,19) 124.5773 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3255 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7205 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.954 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2512 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8039 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.884 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.1198 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.1368 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7419 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.0314 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.8766 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.089 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4038 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5202 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.076 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6815 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8918 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4253 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7644 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.1854 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0501 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0213 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9576 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.021 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7823 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9889 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2288 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6743 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4115 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9141 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0093 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9942 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4253 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7676 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0942 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6887 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.7309 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.2006 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.3543 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1292 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7133 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.142 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9945 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0315 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.5087 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0618 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6534 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1155 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9747 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.5378 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.603 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7922 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.2754 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.767 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.5699 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.3625 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.8709 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6564 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6625 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5948 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9989 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3686 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4516 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.6337 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.1498 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.03 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.1521 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.7091 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5293 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2885 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.4855 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4251 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.9139 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0257 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.911 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.1494 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5339 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.4399 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.2395 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.7866 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3927 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.5812 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.9369 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8322 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8863 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.2184 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.3074 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0132 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.6904 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.9891 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7982 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.4524 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.5601 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6905 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4411 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.9612 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.8456 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.752 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7608 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.7349 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9966 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.6403 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5033 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.5567 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.5224 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4176 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2595 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6368 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.297 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0802 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.9526 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.9723 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.7101 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.365 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9741 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4585 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1007 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4667 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.911 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0597 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1623 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9863 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.0138 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8727 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5917 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2948 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0693 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9468 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8174 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1666 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0085 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9925 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9924 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0235 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1083 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9589 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8757 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106866 5.344146 7.710049 2 9 0 -0.415742 7.455298 1.435538 3 9 0 2.928907 10.178063 4.787166 4 8 0 2.676006 5.921923 5.020531 5 1 0 1.742521 5.722634 4.875913 6 7 0 5.316902 6.037706 1.684966 7 7 0 4.960399 8.107768 2.521155 8 7 0 4.776372 7.164797 3.487071 9 7 0 1.862086 7.730868 8.745142 10 7 0 -0.020043 9.130664 15.992691 11 6 0 5.280763 7.383026 1.464876 12 6 0 4.993280 5.939277 2.963231 13 6 0 4.393933 7.533315 4.836427 14 6 0 2.870531 7.324870 5.109556 15 6 0 1.981939 8.113679 4.086512 16 6 0 1.146000 7.421762 3.200705 17 6 0 0.391208 8.149004 2.295031 18 6 0 0.390912 9.540698 2.261235 19 6 0 1.239757 10.234241 3.117324 20 6 0 2.010188 9.506380 3.980261 21 6 0 2.522109 7.840192 6.459629 22 6 0 2.161954 7.124877 7.580081 23 6 0 1.693776 5.508709 9.334280 24 6 0 1.607867 6.863437 9.726836 25 6 0 1.259282 7.333233 11.080253 26 6 0 1.112618 6.437218 12.149975 27 6 0 0.783778 6.895613 13.417275 28 6 0 0.595235 8.268020 13.633854 29 6 0 0.740632 9.173096 12.571115 30 6 0 1.070589 8.705464 11.308919 31 6 0 0.255072 8.744923 14.938210 32 1 0 5.500960 7.835685 0.509997 33 1 0 4.907140 5.032225 3.539451 34 1 0 1.096819 6.342228 3.160841 35 1 0 -0.303619 10.043377 1.592479 36 1 0 2.550779 8.914968 6.593158 37 1 0 1.522615 4.632731 9.941405 38 1 0 1.259731 5.374385 12.008693 39 1 0 0.674672 6.197550 14.237114 40 1 0 0.594832 10.232508 12.738884 41 1 0 1.182526 9.401035 10.488211 42 1 0 4.666952 8.573780 4.983767 43 1 0 4.945893 6.910628 5.541192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084490 0.000000 3 F 5.708393 5.462009 0.000000 4 O 2.809137 4.976175 4.270029 0.000000 5 H 2.882416 4.415473 4.611533 0.965415 0.000000 6 N 6.861995 5.910583 5.698133 4.256022 4.801834 7 N 6.534897 5.523330 3.680745 4.030291 4.646342 8 N 5.317384 5.590279 3.766052 2.882320 3.634965 9 N 2.613002 7.661250 4.774143 4.219891 4.360990 10 N 9.352199 14.658586 11.634309 11.745340 11.760274 11 C 7.296083 5.697039 4.937719 4.643518 5.187604 12 C 5.587293 5.821485 5.055263 3.098797 3.777926 13 C 4.275610 5.891103 3.023808 2.362573 3.210936 14 C 3.356936 4.931024 2.871943 1.419164 1.973362 15 C 4.562449 3.634556 2.376836 2.481514 2.529342 16 C 5.057068 2.357112 3.645931 2.811085 2.459511 17 C 6.335071 1.367891 4.094843 4.196253 3.791341 18 C 7.088379 2.383560 3.637029 5.092239 4.820891 19 C 6.764468 3.645765 2.375870 4.927585 4.868265 20 C 5.589710 4.070342 1.395098 3.791281 3.897509 21 C 2.822449 5.832718 2.903147 2.403007 2.756803 22 C 1.786318 6.671514 4.208388 2.874482 3.074855 23 C 1.683999 8.404130 6.633601 4.443417 4.463762 24 C 2.573845 8.555169 6.093622 4.916979 4.985080 25 C 4.004140 9.789848 7.105184 6.381154 6.428171 26 C 4.679346 10.870672 8.455991 7.317013 7.336169 27 C 6.060532 12.054630 9.479179 8.662212 8.674672 28 C 6.776838 12.267090 9.346559 9.166412 9.192213 29 C 6.336988 11.326478 8.147906 8.445539 8.492679 30 C 5.032315 10.062591 6.939391 7.061819 7.122663 31 C 8.200045 13.580695 10.594667 10.592007 10.611152 32 H 8.340766 6.000724 5.513290 5.655773 6.136129 33 H 5.033162 6.215368 5.652419 2.821900 3.503942 34 H 4.765674 2.550184 4.551386 2.475668 1.934502 35 H 8.081947 2.595256 4.546801 6.133196 5.799694 36 H 3.767661 6.126331 2.236067 3.383365 3.713921 37 H 2.413796 9.169181 7.700295 5.216064 5.186083 38 H 4.381426 10.905458 8.832436 7.151227 7.157577 39 H 6.736620 12.909348 10.498932 9.435397 9.433871 40 H 7.174365 11.683312 8.287381 9.082147 9.136874 41 H 5.003093 9.396342 6.012947 6.650581 6.733655 42 H 4.941376 6.298786 2.373432 3.316258 4.085703 43 H 3.901010 6.774968 3.913172 2.530022 3.480735 6 7 8 9 10 6 N 0.000000 7 N 2.260855 0.000000 8 N 2.193192 1.362370 0.000000 9 N 8.040437 6.962730 6.038279 0.000000 10 N 15.580769 14.399076 13.537384 7.617664 0.000000 11 C 1.363684 1.320458 2.095544 8.050504 15.563103 12 C 1.322264 2.213338 1.350317 6.815032 14.320795 13 C 3.608382 2.451808 1.450112 4.661258 12.103592 14 C 4.401061 3.417645 2.508049 3.794639 11.404339 15 C 4.604244 3.364759 3.011405 4.675869 12.116076 16 C 4.648602 3.934722 3.650704 5.599028 12.958199 17 C 5.393720 4.574969 4.649654 6.628895 13.738947 18 C 6.071936 4.795942 5.136130 6.890638 13.743722 19 C 6.023758 4.326717 4.697429 6.190841 12.983839 20 C 5.313609 3.576150 3.657598 5.087089 12.188580 21 C 5.818697 4.639875 3.791301 2.381418 9.950232 22 C 6.774069 5.864307 4.856903 1.347039 8.919434 23 C 8.480500 7.990282 6.814314 2.305082 7.771111 24 C 8.894405 8.044232 7.004635 1.334461 6.859398 25 C 10.315720 9.357153 8.369868 2.444223 5.385117 26 C 11.285035 10.502872 9.433894 3.718618 4.827426 27 C 12.606835 11.731961 10.706177 4.867158 3.503477 28 C 13.040106 11.940369 11.029787 5.078676 2.585892 29 C 12.218067 10.951852 10.141021 4.239782 3.505369 30 C 10.852123 9.628741 8.791347 2.854690 4.827835 31 C 14.442978 13.293958 12.412394 6.478031 1.156034 32 H 2.155727 2.100236 3.136573 9.003888 16.488549 33 H 2.148955 3.240174 2.137219 6.607136 14.005625 34 H 4.481075 4.295763 3.784462 5.805030 13.178738 35 H 6.902478 5.684972 6.138567 7.822952 14.431895 36 H 6.326169 4.799901 4.202872 2.550966 9.747147 37 H 9.194528 8.885626 7.658767 3.338374 7.696055 38 H 11.112154 10.544179 9.390973 4.070210 5.623139 39 H 13.384029 12.620621 11.546555 5.824326 3.488243 40 H 12.731198 11.312589 10.606232 4.879970 3.489899 41 H 10.290878 8.911725 8.181226 2.507897 5.640796 42 H 4.211436 2.523437 2.058471 4.767150 11.978083 43 H 3.971161 3.248689 2.076717 4.521941 11.782313 11 12 13 14 15 11 C 0.000000 12 C 2.100506 0.000000 13 C 3.489471 2.531607 0.000000 14 C 4.369930 3.321542 1.561667 0.000000 15 C 4.276571 3.880458 2.591700 1.567939 0.000000 16 C 4.484514 4.129857 3.638282 2.574316 1.400784 17 C 5.018329 5.148636 4.781168 3.840284 2.396054 18 C 5.403737 5.885985 5.165788 4.378508 2.810584 19 C 5.214377 5.706084 4.494345 3.884951 2.446823 20 C 4.640307 4.759980 3.210645 2.602784 1.397034 21 C 5.724223 4.684545 2.496534 1.486490 2.449136 22 C 6.869449 5.544128 3.560363 2.577901 3.635266 23 C 8.849127 7.187655 5.623216 4.746735 5.865831 24 C 9.056496 7.619806 5.668069 4.809004 5.789326 25 C 10.422583 9.042781 6.989380 6.184288 7.074160 26 C 11.508228 9.985176 8.090515 7.310656 8.281647 27 C 12.779682 11.310239 9.331176 8.576538 9.485906 28 C 13.069866 11.774040 9.610651 8.873002 9.648757 29 C 12.131186 10.993363 8.709816 7.976671 8.640122 30 C 10.787937 9.627554 7.369647 6.601359 7.303693 31 C 14.444481 13.180378 10.983814 10.269353 11.006357 32 H 1.079435 3.142047 4.476040 5.323160 5.025161 33 H 3.157486 1.078050 2.863735 3.445174 4.283857 34 H 4.633027 3.922222 3.885516 2.812317 2.185942 35 H 6.187008 6.839571 6.236233 5.462173 3.894574 36 H 6.008238 5.291211 2.896944 2.198119 2.692382 37 H 9.671573 7.902372 6.535951 5.693088 6.826987 38 H 11.461911 9.801983 8.119458 7.348276 8.413458 39 H 13.629067 12.075492 10.197553 9.455420 10.412263 40 H 12.537174 11.547361 9.174292 8.475837 9.015378 41 H 10.113776 9.117617 6.763444 6.007475 6.578609 42 H 3.765268 3.336114 1.085733 2.191513 2.868110 43 H 4.117238 2.755295 1.090456 2.159869 3.514036 16 17 18 19 20 16 C 0.000000 17 C 1.385221 0.000000 18 C 2.437755 1.392104 0.000000 19 C 2.815276 2.396751 1.390837 0.000000 20 C 2.387502 2.702511 2.361839 1.366750 0.000000 21 C 3.562211 4.688281 5.006020 4.306612 3.030762 22 C 4.505467 5.667109 6.104334 5.516773 4.318946 23 C 6.448300 7.630128 8.245141 7.822233 6.689321 24 C 6.566235 7.639677 8.023958 7.428558 6.337992 25 C 7.880859 8.865616 9.132472 8.474932 7.462996 26 C 9.003326 10.028487 10.389399 9.799098 8.773233 27 C 10.236520 11.199527 11.472055 10.837128 9.868000 28 C 10.481894 11.341282 11.445432 10.718155 9.835013 29 C 9.541283 10.332897 10.322358 9.526244 8.690548 30 C 8.209550 9.056566 9.111540 8.334747 7.431927 31 C 11.845401 12.657947 12.702653 11.954958 11.123709 32 H 5.135846 5.421631 5.664494 5.541577 5.198023 33 H 4.468871 5.626413 6.508185 6.378781 5.348337 34 H 1.081389 2.124136 3.396734 3.894880 3.393752 35 H 3.400096 2.136589 1.087334 2.177979 3.368022 36 H 3.963812 4.870764 4.880791 3.942168 2.732991 37 H 7.304626 8.491836 9.184438 8.833176 7.715272 38 H 9.043525 10.139431 10.636068 10.132870 9.060480 39 H 11.114098 12.103795 12.436994 11.843307 10.859788 40 H 9.958963 10.651596 10.502443 9.643150 8.901908 41 H 7.551596 8.325981 8.266153 7.418051 6.561215 42 H 4.111394 5.068700 5.160584 4.241038 2.989175 43 H 4.492029 5.728550 6.198648 5.536875 4.218151 21 22 23 24 25 21 C 0.000000 22 C 1.377243 0.000000 23 C 3.792830 2.430721 0.000000 24 C 3.530514 2.232470 1.413071 0.000000 25 C 4.816835 3.620695 2.562439 1.474434 0.000000 26 C 6.027854 4.738978 3.021259 2.509688 1.403089 27 C 7.233454 6.002064 4.407091 3.781467 2.424724 28 C 7.440791 6.356851 5.225603 4.273531 2.799226 29 C 6.503887 5.579048 4.981296 3.765175 2.424204 30 C 5.135291 4.194469 3.808780 2.486909 1.403892 31 C 8.822943 7.771924 6.629252 5.703372 4.229083 32 H 6.653698 7.851133 9.888247 10.052441 11.400640 33 H 4.701116 5.314314 6.643252 7.247225 8.687070 34 H 3.893244 4.612671 6.257992 6.606446 7.982830 35 H 6.043833 7.102680 9.191751 8.940558 9.990265 36 H 1.083419 2.080775 4.455424 3.862357 4.929895 37 H 4.838342 3.492191 1.079460 2.242623 2.942623 38 H 6.202089 4.846735 2.712734 2.746879 2.167738 39 H 8.160916 6.883896 5.054785 4.653693 3.405483 40 H 6.990465 6.223061 5.925646 4.631340 3.405635 41 H 4.523294 3.820654 4.091838 2.683283 2.152257 42 H 2.704936 3.887825 6.096016 5.897456 7.093540 43 H 2.753605 3.457352 5.189331 5.353901 6.667149 26 27 28 29 30 26 C 0.000000 27 C 1.387196 0.000000 28 C 2.412762 1.402125 0.000000 29 C 2.792984 2.429974 1.403466 0.000000 30 C 2.419521 2.793383 2.413015 1.385890 0.000000 31 C 3.719562 2.452085 1.429857 2.454025 3.719997 32 H 12.518080 13.774374 14.017442 13.035335 11.704760 33 H 9.513859 10.864886 11.443770 10.773929 9.411506 34 H 8.989649 10.276121 10.660406 9.833308 8.483911 35 H 11.245925 12.284814 12.204694 11.062473 9.903922 36 H 6.251861 7.332712 7.335809 6.251339 4.947045 37 H 2.881328 4.212860 5.263985 5.304883 4.319905 38 H 1.082228 2.127151 3.384646 3.875047 3.409039 39 H 2.146016 1.082281 2.158027 3.410832 3.875656 40 H 3.875454 3.410394 2.158746 1.082478 2.145462 41 H 3.398611 3.874991 3.394658 2.141429 1.081624 42 H 8.279657 9.435007 9.565374 8.564055 7.277274 43 H 7.654679 8.908204 9.287729 8.498399 7.176774 31 32 33 34 35 31 C 0.000000 32 H 15.379187 0.000000 33 H 12.859143 4.170083 0.000000 34 H 12.049394 5.352928 4.046973 0.000000 35 H 13.420382 6.303872 7.486945 4.256700 0.000000 36 H 8.656736 6.846405 5.472957 4.529215 5.867512 37 H 6.594304 10.725558 7.252559 7.005692 10.115077 38 H 4.577328 12.500641 9.227607 8.902120 11.521331 39 H 2.675202 14.642755 11.563380 11.085259 13.252707 40 H 2.676823 13.392555 11.413523 10.350129 11.184155 41 H 4.592727 10.984714 9.013574 7.940655 9.041863 42 H 10.889670 4.610311 3.832277 4.587890 6.194120 43 H 10.661725 5.145557 2.745336 4.561197 7.277625 36 37 38 39 40 36 H 0.000000 37 H 5.532217 0.000000 38 H 6.597769 2.211976 0.000000 39 H 8.326716 4.649815 2.446580 0.000000 40 H 6.582673 6.328047 4.957482 4.304876 0.000000 41 H 4.156900 4.811588 4.304851 4.957268 2.470275 42 H 2.680436 7.070849 8.437706 10.354188 8.914897 43 H 3.295539 6.022417 7.601079 9.714466 9.042863 41 42 43 41 H 0.000000 42 H 6.566924 0.000000 43 H 6.696122 1.776121 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): 0.3065815 0.0580396 0.0548336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94058 -24.69430 -24.68407 -19.17201 -14.41721 Alpha occ. eigenvalues -- -14.36626 -14.35290 -14.33527 -14.32130 -10.29969 Alpha occ. eigenvalues -- -10.28694 -10.27008 -10.26786 -10.26513 -10.25628 Alpha occ. eigenvalues -- -10.25586 -10.25154 -10.24717 -10.24152 -10.23492 Alpha occ. eigenvalues -- -10.23108 -10.23024 -10.22068 -10.21676 -10.21583 Alpha occ. eigenvalues -- -10.21373 -10.20898 -10.19658 -10.18545 -10.15754 Alpha occ. eigenvalues -- -8.02563 -5.98786 -5.98415 -5.98281 -1.22936 Alpha occ. eigenvalues -- -1.21475 -1.09824 -1.08318 -1.02035 -0.93716 Alpha occ. eigenvalues -- -0.92462 -0.90332 -0.88158 -0.86416 -0.85884 Alpha occ. eigenvalues -- -0.85320 -0.82229 -0.78980 -0.78840 -0.76046 Alpha occ. eigenvalues -- -0.75037 -0.73582 -0.68784 -0.67863 -0.64953 Alpha occ. eigenvalues -- -0.64666 -0.63168 -0.62184 -0.61965 -0.60910 Alpha occ. eigenvalues -- -0.59745 -0.58390 -0.56704 -0.56170 -0.54593 Alpha occ. eigenvalues -- -0.53730 -0.52981 -0.51964 -0.51104 -0.50687 Alpha occ. eigenvalues -- -0.49651 -0.48512 -0.47738 -0.47516 -0.47102 Alpha occ. eigenvalues -- -0.46989 -0.45940 -0.45714 -0.45065 -0.44722 Alpha occ. eigenvalues -- -0.44243 -0.43835 -0.43407 -0.42749 -0.42600 Alpha occ. eigenvalues -- -0.42268 -0.40631 -0.39949 -0.39334 -0.39028 Alpha occ. eigenvalues -- -0.38865 -0.38140 -0.37456 -0.36232 -0.35946 Alpha occ. eigenvalues -- -0.34944 -0.34227 -0.33950 -0.33211 -0.32820 Alpha occ. eigenvalues -- -0.30899 -0.30002 -0.29380 -0.28599 -0.27531 Alpha occ. eigenvalues -- -0.26691 -0.24874 -0.20399 Alpha virt. eigenvalues -- -0.17311 -0.09445 -0.04883 -0.03741 -0.02336 Alpha virt. eigenvalues -- -0.02183 -0.01862 -0.01397 -0.00724 -0.00518 Alpha virt. eigenvalues -- 0.00246 0.00373 0.00735 0.00881 0.01152 Alpha virt. eigenvalues -- 0.01287 0.01991 0.02170 0.02553 0.02838 Alpha virt. eigenvalues -- 0.03046 0.03368 0.03718 0.03972 0.04447 Alpha virt. eigenvalues -- 0.04647 0.04970 0.05270 0.05751 0.05926 Alpha virt. eigenvalues -- 0.06217 0.06453 0.06627 0.06897 0.07311 Alpha virt. eigenvalues -- 0.07522 0.07769 0.08121 0.08361 0.08511 Alpha virt. eigenvalues -- 0.08749 0.09264 0.09705 0.09744 0.10077 Alpha virt. eigenvalues -- 0.10353 0.10445 0.10607 0.10766 0.11222 Alpha virt. eigenvalues -- 0.11372 0.11746 0.12055 0.12213 0.12334 Alpha virt. eigenvalues -- 0.12541 0.12679 0.12777 0.12963 0.13020 Alpha virt. eigenvalues -- 0.13202 0.13433 0.13541 0.13822 0.13921 Alpha virt. eigenvalues -- 0.14123 0.14224 0.14521 0.14789 0.14887 Alpha virt. eigenvalues -- 0.15313 0.15536 0.15651 0.15954 0.16064 Alpha virt. eigenvalues -- 0.16430 0.16613 0.16875 0.17307 0.17539 Alpha virt. eigenvalues -- 0.17793 0.18181 0.18333 0.18503 0.18636 Alpha virt. eigenvalues -- 0.18760 0.18956 0.19167 0.19548 0.19704 Alpha virt. eigenvalues -- 0.20040 0.20226 0.20468 0.20569 0.20974 Alpha virt. eigenvalues -- 0.21082 0.21575 0.21882 0.22163 0.22415 Alpha virt. eigenvalues -- 0.22647 0.22702 0.22891 0.23255 0.23308 Alpha virt. eigenvalues -- 0.23622 0.23935 0.24087 0.24159 0.24432 Alpha virt. eigenvalues -- 0.24847 0.24997 0.25171 0.25625 0.25736 Alpha virt. eigenvalues -- 0.25905 0.26069 0.26354 0.26501 0.26749 Alpha virt. eigenvalues -- 0.27031 0.27245 0.27459 0.27880 0.28201 Alpha virt. eigenvalues -- 0.28429 0.28637 0.28832 0.29060 0.29265 Alpha virt. eigenvalues -- 0.29891 0.29950 0.30218 0.30360 0.30606 Alpha virt. eigenvalues -- 0.30911 0.31055 0.31230 0.31538 0.32045 Alpha virt. eigenvalues -- 0.32354 0.32678 0.33075 0.33250 0.33748 Alpha virt. eigenvalues -- 0.34094 0.34459 0.34662 0.35013 0.35110 Alpha virt. eigenvalues -- 0.35568 0.35911 0.36155 0.36644 0.36821 Alpha virt. eigenvalues -- 0.37047 0.37302 0.37891 0.38324 0.38749 Alpha virt. eigenvalues -- 0.38936 0.39634 0.40036 0.40458 0.40961 Alpha virt. eigenvalues -- 0.41460 0.41677 0.42067 0.42660 0.43136 Alpha virt. eigenvalues -- 0.43446 0.43703 0.44140 0.44358 0.45310 Alpha virt. eigenvalues -- 0.45585 0.45794 0.46766 0.47180 0.47855 Alpha virt. eigenvalues -- 0.48520 0.49060 0.49803 0.50404 0.50848 Alpha virt. eigenvalues -- 0.52105 0.52315 0.52880 0.53346 0.54125 Alpha virt. eigenvalues -- 0.54348 0.55122 0.55942 0.56375 0.56987 Alpha virt. eigenvalues -- 0.57128 0.57371 0.58720 0.59064 0.59464 Alpha virt. eigenvalues -- 0.59734 0.60143 0.60248 0.60631 0.61265 Alpha virt. eigenvalues -- 0.61551 0.62113 0.62276 0.62682 0.62826 Alpha virt. eigenvalues -- 0.63138 0.63637 0.64035 0.64281 0.64535 Alpha virt. eigenvalues -- 0.65059 0.65881 0.66276 0.66650 0.67342 Alpha virt. eigenvalues -- 0.67488 0.67965 0.68484 0.68730 0.69264 Alpha virt. eigenvalues -- 0.69553 0.70100 0.70646 0.70877 0.71177 Alpha virt. eigenvalues -- 0.71575 0.71893 0.72299 0.73074 0.74030 Alpha virt. eigenvalues -- 0.74292 0.74699 0.75105 0.75358 0.76365 Alpha virt. eigenvalues -- 0.76942 0.77078 0.77681 0.77945 0.78736 Alpha virt. eigenvalues -- 0.79266 0.79837 0.80152 0.80608 0.81290 Alpha virt. eigenvalues -- 0.81612 0.82513 0.82833 0.83883 0.84292 Alpha virt. eigenvalues -- 0.84699 0.85802 0.86779 0.86960 0.87449 Alpha virt. eigenvalues -- 0.88118 0.88252 0.88511 0.89000 0.89264 Alpha virt. eigenvalues -- 0.89904 0.90066 0.90547 0.90827 0.91479 Alpha virt. eigenvalues -- 0.91958 0.92808 0.93177 0.93662 0.94414 Alpha virt. eigenvalues -- 0.94855 0.95264 0.95356 0.95889 0.96463 Alpha virt. eigenvalues -- 0.96772 0.97183 0.97849 0.98193 0.98463 Alpha virt. eigenvalues -- 0.99628 1.00042 1.00600 1.00713 1.01795 Alpha virt. eigenvalues -- 1.01990 1.02662 1.02979 1.04111 1.04430 Alpha virt. eigenvalues -- 1.04896 1.05070 1.06052 1.06288 1.06748 Alpha virt. eigenvalues -- 1.07446 1.07909 1.08766 1.08857 1.10968 Alpha virt. eigenvalues -- 1.11296 1.11972 1.12970 1.13285 1.14209 Alpha virt. eigenvalues -- 1.14609 1.14912 1.16585 1.18644 1.19111 Alpha virt. eigenvalues -- 1.19517 1.20932 1.22696 1.23084 1.23954 Alpha virt. eigenvalues -- 1.26005 1.26600 1.26962 1.27504 1.28724 Alpha virt. eigenvalues -- 1.29247 1.31160 1.31209 1.31893 1.32537 Alpha virt. eigenvalues -- 1.34096 1.35277 1.36666 1.37550 1.38565 Alpha virt. eigenvalues -- 1.39592 1.40395 1.41376 1.43946 1.45215 Alpha virt. eigenvalues -- 1.45333 1.45911 1.46737 1.47020 1.47587 Alpha virt. eigenvalues -- 1.48381 1.48751 1.49001 1.50130 1.51026 Alpha virt. eigenvalues -- 1.51371 1.52503 1.52668 1.53868 1.54264 Alpha virt. eigenvalues -- 1.54535 1.55537 1.56592 1.57774 1.59070 Alpha virt. eigenvalues -- 1.59271 1.59411 1.60345 1.60702 1.61723 Alpha virt. eigenvalues -- 1.62256 1.63407 1.63692 1.63868 1.64691 Alpha virt. eigenvalues -- 1.65721 1.66482 1.66933 1.67733 1.68361 Alpha virt. eigenvalues -- 1.68955 1.69270 1.70350 1.70919 1.71880 Alpha virt. eigenvalues -- 1.72861 1.73280 1.73490 1.73992 1.74349 Alpha virt. eigenvalues -- 1.74621 1.75181 1.75631 1.76746 1.78389 Alpha virt. eigenvalues -- 1.79255 1.79881 1.80326 1.82198 1.82992 Alpha virt. eigenvalues -- 1.83085 1.83849 1.85599 1.86038 1.87608 Alpha virt. eigenvalues -- 1.88085 1.89728 1.89852 1.91852 1.92393 Alpha virt. eigenvalues -- 1.92889 1.93482 1.93720 1.94212 1.95047 Alpha virt. eigenvalues -- 1.95473 1.95788 1.96850 1.97633 1.97996 Alpha virt. eigenvalues -- 1.98860 1.99475 2.01248 2.02185 2.03203 Alpha virt. eigenvalues -- 2.03987 2.04135 2.06207 2.06503 2.07102 Alpha virt. eigenvalues -- 2.07437 2.07550 2.08202 2.08793 2.09533 Alpha virt. eigenvalues -- 2.10025 2.11093 2.11637 2.13034 2.14411 Alpha virt. eigenvalues -- 2.15162 2.18733 2.19832 2.21828 2.22297 Alpha virt. eigenvalues -- 2.23429 2.24829 2.25771 2.28139 2.28892 Alpha virt. eigenvalues -- 2.29764 2.29788 2.30899 2.31749 2.32093 Alpha virt. eigenvalues -- 2.33889 2.34755 2.37619 2.38792 2.38964 Alpha virt. eigenvalues -- 2.41102 2.41770 2.42249 2.43158 2.43968 Alpha virt. eigenvalues -- 2.45123 2.45825 2.47702 2.50385 2.52112 Alpha virt. eigenvalues -- 2.56748 2.58125 2.59048 2.59186 2.59484 Alpha virt. eigenvalues -- 2.60444 2.60936 2.61438 2.62522 2.63155 Alpha virt. eigenvalues -- 2.64527 2.66014 2.66346 2.66887 2.67086 Alpha virt. eigenvalues -- 2.68170 2.69053 2.69222 2.70843 2.71238 Alpha virt. eigenvalues -- 2.71357 2.72382 2.73590 2.73731 2.75969 Alpha virt. eigenvalues -- 2.76359 2.76614 2.77966 2.78249 2.78846 Alpha virt. eigenvalues -- 2.79199 2.79634 2.80868 2.82538 2.82818 Alpha virt. eigenvalues -- 2.83674 2.84862 2.85235 2.86595 2.87298 Alpha virt. eigenvalues -- 2.88418 2.88520 2.89613 2.90784 2.91827 Alpha virt. eigenvalues -- 2.92076 2.92999 2.95115 2.96404 2.96569 Alpha virt. eigenvalues -- 2.96994 2.98776 2.99535 3.01408 3.01845 Alpha virt. eigenvalues -- 3.04259 3.06179 3.06254 3.07029 3.07703 Alpha virt. eigenvalues -- 3.09653 3.10501 3.11471 3.11639 3.12665 Alpha virt. eigenvalues -- 3.13290 3.14707 3.17739 3.18979 3.19122 Alpha virt. eigenvalues -- 3.19599 3.20454 3.23997 3.25682 3.26472 Alpha virt. eigenvalues -- 3.30921 3.33472 3.35663 3.38482 3.41840 Alpha virt. eigenvalues -- 3.42276 3.45405 3.46817 3.50554 3.51495 Alpha virt. eigenvalues -- 3.53842 3.56465 3.56901 3.60586 3.63729 Alpha virt. eigenvalues -- 3.66230 3.66745 3.67079 3.71371 3.74666 Alpha virt. eigenvalues -- 3.78483 3.80312 3.81168 3.82881 3.84448 Alpha virt. eigenvalues -- 3.85649 3.86715 3.89226 3.89843 3.91331 Alpha virt. eigenvalues -- 3.93342 3.94955 3.95396 3.96675 3.96893 Alpha virt. eigenvalues -- 3.98767 3.99955 4.01374 4.04025 4.05107 Alpha virt. eigenvalues -- 4.07884 4.10748 4.12221 4.13215 4.14308 Alpha virt. eigenvalues -- 4.17212 4.19140 4.23512 4.28448 4.42249 Alpha virt. eigenvalues -- 4.46951 4.55121 4.60222 4.63914 4.80174 Alpha virt. eigenvalues -- 4.81425 4.82474 4.85073 4.86851 5.07002 Alpha virt. eigenvalues -- 5.11492 5.19814 5.43020 5.44710 5.69729 Alpha virt. eigenvalues -- 6.34344 6.41402 6.45161 6.52502 6.68801 Alpha virt. eigenvalues -- 6.78402 8.01289 17.24955 17.48380 17.51615 Alpha virt. eigenvalues -- 23.50878 23.57427 23.68974 23.75841 23.79382 Alpha virt. eigenvalues -- 23.86485 23.87229 23.90817 23.92369 23.93413 Alpha virt. eigenvalues -- 23.94127 23.94405 23.97901 24.00208 24.05392 Alpha virt. eigenvalues -- 24.06037 24.08320 24.09173 24.15033 24.16762 Alpha virt. eigenvalues -- 24.44263 35.47100 35.53073 35.62284 35.67772 Alpha virt. eigenvalues -- 35.87634 49.95685 66.80117 66.84435 189.19089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.015380 -0.000246 -0.000941 0.091134 -0.095108 -0.001958 2 F -0.000246 9.190793 0.000456 -0.000093 0.002201 0.000188 3 F -0.000941 0.000456 9.128487 -0.002419 -0.001720 -0.000156 4 O 0.091134 -0.000093 -0.002419 7.920947 0.200888 0.003560 5 H -0.095108 0.002201 -0.001720 0.200888 0.556359 -0.000651 6 N -0.001958 0.000188 -0.000156 0.003560 -0.000651 6.671770 7 N 0.008567 0.000299 -0.008013 0.015675 -0.010925 -0.031695 8 N 0.048424 -0.000447 0.000945 0.069357 -0.044945 -0.000654 9 N 0.182892 -0.000002 -0.002929 0.001596 -0.003991 -0.000100 10 N 0.000025 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000634 -0.001080 -0.000497 -0.004027 0.000538 0.272298 12 C 0.014269 -0.001260 0.000290 -0.004755 0.004428 0.355803 13 C -0.234993 0.000451 0.036487 -0.439244 0.243386 0.017115 14 C -0.237027 0.015929 -0.181766 0.610501 -0.021320 0.053652 15 C 0.230604 -0.048544 -0.733286 0.048026 -0.055068 -0.037725 16 C -0.070206 -0.250990 -0.001524 0.099584 -0.101641 -0.008971 17 C -0.102134 0.480936 -0.032901 0.044897 -0.035165 0.011691 18 C -0.009071 -0.175341 0.103398 -0.001105 0.018271 -0.002928 19 C 0.083281 0.002340 -0.363625 0.078705 -0.048672 0.002957 20 C 0.235024 0.003404 0.938932 0.052219 -0.052798 -0.007283 21 C -0.562361 0.004579 0.146091 -0.109661 0.008016 0.023130 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-0.000250 0.001369 0.019719 -0.172349 -0.006312 -0.068174 16 C 0.000041 -0.000041 -0.011623 0.484902 -0.089480 -0.020800 17 C 0.000002 -0.006238 -0.013464 -0.021629 -0.297192 -0.027256 18 C 0.000000 -0.004516 0.000781 -0.084789 0.621939 0.006952 19 C -0.000003 0.005148 -0.003784 0.058934 -0.179746 0.126425 20 C -0.000002 -0.003946 0.010186 0.101528 0.172032 0.180512 21 C -0.003366 0.001069 0.010807 0.061650 -0.003591 0.245389 22 C 0.046716 0.000736 0.000242 0.041050 -0.003721 0.089430 23 C -0.018005 0.000032 -0.002563 0.003057 0.000062 -0.032385 24 C 0.353455 0.000039 0.001313 -0.010292 -0.000185 -0.078833 25 C -2.090835 0.000001 0.000176 -0.001271 0.000066 0.060932 26 C -1.730938 0.000000 -0.000017 -0.000594 0.000015 0.008801 27 C 1.551936 -0.000000 0.000001 -0.000090 0.000002 0.005806 28 C -12.285449 0.000000 -0.000001 0.000042 0.000001 -0.000923 29 C -0.488361 0.000000 -0.000010 0.000088 -0.000016 -0.039627 30 C -0.290808 0.000001 0.000016 0.000930 -0.000037 -0.027406 31 C 23.691364 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-0.000690 0.000051 0.000001 0.000000 0.000054 0.001946 5 H -0.002714 0.000473 -0.000001 0.000014 -0.000156 -0.005029 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008134 7 N 0.000038 -0.000004 0.000000 0.000000 -0.000011 0.008331 8 N 0.000190 -0.000032 0.000000 -0.000002 0.000144 -0.044819 9 N -0.012391 0.005017 -0.000093 -0.000557 0.008784 -0.007001 10 N 0.000024 -0.000552 0.001575 0.001443 -0.000668 -0.000000 11 C 0.000031 0.000000 -0.000000 -0.000000 0.000002 0.003854 12 C -0.000065 -0.000006 0.000000 -0.000000 0.000006 -0.016182 13 C -0.007394 0.001516 -0.000039 0.000058 0.000113 0.273787 14 C 0.006279 -0.004324 0.000399 0.000871 -0.009190 -0.045773 15 C -0.009264 0.001044 -0.000025 0.000321 -0.007022 -0.140021 16 C 0.004746 -0.000700 0.000011 0.000020 -0.000749 0.000488 17 C 0.001138 -0.000156 0.000002 0.000022 -0.000836 0.017313 18 C -0.000151 0.000026 -0.000001 -0.000013 0.000044 -0.008840 19 C 0.000597 -0.000187 0.000007 -0.000146 0.002590 0.013664 20 C 0.000863 -0.000079 -0.000003 -0.000325 0.004350 -0.008865 21 C 0.004649 0.004697 -0.000163 0.002321 -0.005088 0.176713 22 C 0.186286 -0.092748 0.008645 0.003434 -0.018351 0.120282 23 C 0.655722 -0.075051 0.016780 0.005468 0.003928 0.002193 24 C -0.267951 0.004262 0.005486 0.002582 0.023104 0.018570 25 C -0.088844 -0.038432 0.071287 0.048248 -0.086042 -0.000624 26 C -0.006312 0.527005 -0.032036 0.028905 -0.018091 0.000287 27 C 0.046432 0.010969 0.256903 0.056903 -0.038054 -0.000268 28 C 0.000519 -0.003473 -0.000304 -0.031621 -0.044779 -0.000084 29 C -0.003306 -0.049537 0.083981 0.295352 0.061033 -0.000332 30 C -0.078016 0.013452 0.011434 -0.028614 0.431337 -0.001661 31 C 0.003403 0.039068 -0.130878 -0.088633 0.037443 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000799 33 H -0.000231 0.000018 -0.000000 0.000000 0.000005 0.001828 34 H 0.000689 -0.000071 -0.000000 -0.000004 0.000107 0.007494 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001005 36 H 0.000710 -0.000305 0.000020 0.000932 -0.011134 -0.030567 37 H 0.441604 -0.036798 0.005731 -0.000434 0.002139 0.000082 38 H -0.036798 0.587744 -0.036942 0.003784 -0.007212 -0.000030 39 H 0.005731 -0.036942 0.493670 -0.003931 0.003613 0.000000 40 H -0.000434 0.003784 -0.003931 0.489884 -0.026313 -0.000018 41 H 0.002139 -0.007212 0.003613 -0.026313 0.497154 0.000533 42 H 0.000082 -0.000030 0.000000 -0.000018 0.000533 0.475431 43 H 0.000057 0.000182 -0.000006 0.000040 -0.000720 -0.028791 43 1 S -0.042381 2 F 0.000013 3 F 0.009125 4 O 0.004066 5 H 0.004781 6 N -0.000131 7 N -0.008259 8 N -0.013947 9 N 0.005291 10 N 0.000000 11 C -0.005286 12 C -0.000459 13 C 0.489752 14 C 0.118639 15 C -0.020219 16 C 0.029854 17 C 0.024217 18 C -0.001985 19 C -0.025251 20 C -0.097356 21 C -0.116350 22 C -0.075607 23 C 0.049030 24 C -0.055785 25 C -0.002479 26 C 0.000500 27 C 0.000505 28 C -0.000142 29 C 0.000243 30 C -0.003524 31 C 0.000005 32 H 0.000494 33 H -0.008985 34 H -0.004827 35 H 0.000259 36 H -0.002217 37 H 0.000057 38 H 0.000182 39 H -0.000006 40 H 0.000040 41 H -0.000720 42 H -0.028791 43 H 0.505985 Mulliken charges: 1 1 S -0.436310 2 F -0.191615 3 F -0.122692 4 O -0.174576 5 H 0.258272 6 N -0.224898 7 N -0.130734 8 N 0.122805 9 N 0.285594 10 N -0.228557 11 C -0.110688 12 C 0.039094 13 C -0.671053 14 C 0.831541 15 C 1.356949 16 C -0.140958 17 C -0.569714 18 C 0.041440 19 C -0.455015 20 C -1.042924 21 C -0.468639 22 C 0.186400 23 C 0.772001 24 C -0.901131 25 C 0.877516 26 C -0.606011 27 C -0.749122 28 C 2.156206 29 C -0.506325 30 C -0.252576 31 C -1.785612 32 H 0.201751 33 H 0.204438 34 H 0.195978 35 H 0.225527 36 H 0.311869 37 H 0.410951 38 H 0.095121 39 H 0.246500 40 H 0.240900 41 H 0.189549 42 H 0.247080 43 H 0.271668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.436310 2 F -0.191615 3 F -0.122692 4 O 0.083696 6 N -0.224898 7 N -0.130734 8 N 0.122805 9 N 0.285594 10 N -0.228557 11 C 0.091062 12 C 0.243532 13 C -0.152305 14 C 0.831541 15 C 1.356949 16 C 0.055020 17 C -0.569714 18 C 0.266967 19 C -0.455015 20 C -1.042924 21 C -0.156770 22 C 0.186400 23 C 1.182952 24 C -0.901131 25 C 0.877516 26 C -0.510889 27 C -0.502622 28 C 2.156206 29 C -0.265426 30 C -0.063027 31 C -1.785612 Electronic spatial extent (au): = 102054.9526 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7292 Y= -12.8543 Z= 10.9840 Tot= 16.9237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.7461 YY= -381.9367 ZZ= -134.8417 XY= -11.5789 XZ= 46.7544 YZ= -19.5594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.4288 YY= -146.7619 ZZ= 100.3331 XY= -11.5789 XZ= 46.7544 YZ= -19.5594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.8520 YYY= -6607.1691 ZZZ= -4795.8744 XYY= -629.5352 XXY= -1452.6510 XXZ= -1163.1450 XZZ= 145.0840 YZZ= -2074.2523 YYZ= -2090.2104 XYZ= 223.8851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8215.7625 YYYY= -93470.2903 ZZZZ= -109244.6062 XXXY= -8601.6571 XXXZ= -5500.9725 YYYX= -11844.8246 YYYZ= -40237.8243 ZZZX= -291.3428 ZZZY= -50050.3166 XXYY= -13031.8129 XXZZ= -12568.4805 YYZZ= -35042.5748 XXYZ= -9201.4741 YYXZ= -1089.8615 ZZXY= 372.7055 N-N= 2.788513326611D+03 E-N=-9.688908096953D+03 KE= 1.749240000476D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\25-Mar-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,2.1068658372,5.3441459 351,7.7100486417\F,-0.4157419576,7.455297941,1.4355382978\F,2.92890724 77,10.1780632058,4.7871663199\O,2.6760060734,5.9219229711,5.020530752\ H,1.7425205039,5.7226341044,4.875913208\N,5.3169019976,6.0377058571,1. 6849664415\N,4.9603991591,8.1077681112,2.5211553013\N,4.7763718355,7.1 647972898,3.487071086\N,1.8620862124,7.7308682593,8.7451421822\N,-0.02 00425297,9.1306638225,15.9926913563\C,5.2807627973,7.3830264449,1.4648 764577\C,4.9932801072,5.9392771546,2.9632314985\C,4.3939326194,7.53331 54004,4.8364268242\C,2.8705306558,7.3248700626,5.1095555436\C,1.981938 8299,8.1136786613,4.0865116964\C,1.1459999759,7.4217616795,3.200704858 3\C,0.3912080652,8.1490037215,2.2950313895\C,0.3909121458,9.5406975275 ,2.2612351605\C,1.2397570951,10.2342408138,3.1173237869\C,2.0101879891 ,9.5063803514,3.9802608417\C,2.5221088532,7.8401915034,6.4596294627\C, 2.1619539714,7.1248773247,7.5800807926\C,1.6937757044,5.5087090231,9.3 342800421\C,1.6078669644,6.8634371869,9.7268362649\C,1.2592824995,7.33 32326648,11.0802527884\C,1.1126181404,6.4372178007,12.1499746551\C,0.7 837778104,6.8956129637,13.4172750179\C,0.5952346695,8.2680198721,13.63 3853856\C,0.7406322894,9.1730955878,12.5711153535\C,1.0705893858,8.705 4643238,11.3089191358\C,0.2550721431,8.7449226249,14.9382099384\H,5.50 09600814,7.8356847777,0.5099971367\H,4.9071397785,5.0322254124,3.53945 07386\H,1.096819465,6.3422277888,3.1608410114\H,-0.3036188316,10.04337 68413,1.5924785457\H,2.5507793177,8.9149678731,6.5931582098\H,1.522615 3252,4.6327310849,9.9414048038\H,1.2597312547,5.374384825,12.008693156 4\H,0.6746724926,6.1975498953,14.2371136983\H,0.5948324459,10.23250815 71,12.738883741\H,1.1825255406,9.4010351283,10.4882110125\H,4.66695238 48,8.5737800263,4.9837665986\H,4.9458926535,6.910627999,5.5411923957\\ Version=ES64L-G16RevA.03\HF=-1755.1295678\RMSD=7.036e-09\RMSF=7.462e-0 6\Dipole=0.2868905,-5.057257,4.3214256\Quadrupole=34.5186446,-109.1138 484,74.5952038,-8.6086619,34.7607762,-14.5419437\PG=C01 [X(C21H13F2N5O 1S1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 20 hours 27 minutes 45.7 seconds. Elapsed time: 0 days 5 hours 7 minutes 15.4 seconds. File lengths (MBytes): RWF= 451 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 25 21:36:04 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-43493.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1068658372,5.3441459351,7.7100486417 F,0,-0.4157419576,7.455297941,1.4355382978 F,0,2.9289072477,10.1780632058,4.7871663199 O,0,2.6760060734,5.9219229711,5.020530752 H,0,1.7425205039,5.7226341044,4.875913208 N,0,5.3169019976,6.0377058571,1.6849664415 N,0,4.9603991591,8.1077681112,2.5211553013 N,0,4.7763718355,7.1647972898,3.487071086 N,0,1.8620862124,7.7308682593,8.7451421822 N,0,-0.0200425297,9.1306638225,15.9926913563 C,0,5.2807627973,7.3830264449,1.4648764577 C,0,4.9932801072,5.9392771546,2.9632314985 C,0,4.3939326194,7.5333154004,4.8364268242 C,0,2.8705306558,7.3248700626,5.1095555436 C,0,1.9819388299,8.1136786613,4.0865116964 C,0,1.1459999759,7.4217616795,3.2007048583 C,0,0.3912080652,8.1490037215,2.2950313895 C,0,0.3909121458,9.5406975275,2.2612351605 C,0,1.2397570951,10.2342408138,3.1173237869 C,0,2.0101879891,9.5063803514,3.9802608417 C,0,2.5221088532,7.8401915034,6.4596294627 C,0,2.1619539714,7.1248773247,7.5800807926 C,0,1.6937757044,5.5087090231,9.3342800421 C,0,1.6078669644,6.8634371869,9.7268362649 C,0,1.2592824995,7.3332326648,11.0802527884 C,0,1.1126181404,6.4372178007,12.1499746551 C,0,0.7837778104,6.8956129637,13.4172750179 C,0,0.5952346695,8.2680198721,13.633853856 C,0,0.7406322894,9.1730955878,12.5711153535 C,0,1.0705893858,8.7054643238,11.3089191358 C,0,0.2550721431,8.7449226249,14.9382099384 H,0,5.5009600814,7.8356847777,0.5099971367 H,0,4.9071397785,5.0322254124,3.5394507386 H,0,1.096819465,6.3422277888,3.1608410114 H,0,-0.3036188316,10.0433768413,1.5924785457 H,0,2.5507793177,8.9149678731,6.5931582098 H,0,1.5226153252,4.6327310849,9.9414048038 H,0,1.2597312547,5.374384825,12.0086931564 H,0,0.6746724926,6.1975498953,14.2371136983 H,0,0.5948324459,10.2325081571,12.738883741 H,0,1.1825255406,9.4010351283,10.4882110125 H,0,4.6669523848,8.5737800263,4.9837665986 H,0,4.9458926535,6.910627999,5.5411923957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7863 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.684 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3679 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3951 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9654 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3223 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3624 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3205 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3503 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4501 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.347 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3345 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.156 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.078 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5617 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0857 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5679 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4865 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.397 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3852 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3921 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3908 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0873 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3667 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3772 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0834 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4131 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0795 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4744 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4031 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4039 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3872 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0822 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4021 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0823 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4035 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3859 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0825 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8726 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 110.243 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.8838 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7107 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.3562 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.2961 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3452 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7213 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.7583 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.4401 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.8003 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2908 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.7915 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.9176 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.7115 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6675 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.8315 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4553 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.729 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.4045 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7553 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.2548 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.5648 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 111.8127 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 109.9514 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.5802 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1527 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.6625 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.1544 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.6393 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.9259 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3735 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 117.7755 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.4462 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.7405 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.9098 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.505 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.5393 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 117.8463 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.6983 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 118.6849 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 124.5773 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.3255 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7205 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.954 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2512 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.8039 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.884 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 112.1198 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.1368 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7419 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.0314 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.8766 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.089 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4038 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5202 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.076 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6815 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8918 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.4253 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7644 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.1854 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0501 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0213 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9576 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.021 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7823 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9889 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2288 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6743 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.4115 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 119.9141 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0093 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9942 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4253 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.7676 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0942 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.6887 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -160.7309 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -39.2006 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 80.3543 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1292 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7133 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.142 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -179.9945 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0315 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -179.5087 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) -0.0618 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.6534 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.1155 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.9747 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 179.5378 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.603 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.7922 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.2754 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.767 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -78.5699 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 159.3625 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 40.8709 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6564 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6625 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5948 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9989 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3686 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.4516 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.6337 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.1498 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.03 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.1521 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.7091 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.5293 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 65.2885 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -1.4855 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.4251 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 115.9139 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.0257 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -123.911 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.1494 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.5339 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -174.4399 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.2395 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.7866 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.3927 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.5812 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.9369 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.8322 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -0.8863 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 176.2184 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.3074 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0132 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.6904 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.9891 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7982 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.4524 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.5601 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6905 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.4411 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.9612 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.8456 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.752 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7608 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.7349 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.9966 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.6403 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.5033 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.5567 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.5224 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4176 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2595 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6368 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.297 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0802 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.9526 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 5.9723 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 6.7101 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -173.365 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.9741 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4585 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1007 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4667 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.911 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0597 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1623 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9863 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) 0.0138 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8727 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5917 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2948 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0693 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9468 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8174 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1666 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0085 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.9925 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9924 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0235 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.1083 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9589 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8757 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0251 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 2.106866 5.344146 7.710049 2 9 0 -0.415742 7.455298 1.435538 3 9 0 2.928907 10.178063 4.787166 4 8 0 2.676006 5.921923 5.020531 5 1 0 1.742521 5.722634 4.875913 6 7 0 5.316902 6.037706 1.684966 7 7 0 4.960399 8.107768 2.521155 8 7 0 4.776372 7.164797 3.487071 9 7 0 1.862086 7.730868 8.745142 10 7 0 -0.020043 9.130664 15.992691 11 6 0 5.280763 7.383026 1.464876 12 6 0 4.993280 5.939277 2.963231 13 6 0 4.393933 7.533315 4.836427 14 6 0 2.870531 7.324870 5.109556 15 6 0 1.981939 8.113679 4.086512 16 6 0 1.146000 7.421762 3.200705 17 6 0 0.391208 8.149004 2.295031 18 6 0 0.390912 9.540698 2.261235 19 6 0 1.239757 10.234241 3.117324 20 6 0 2.010188 9.506380 3.980261 21 6 0 2.522109 7.840192 6.459629 22 6 0 2.161954 7.124877 7.580081 23 6 0 1.693776 5.508709 9.334280 24 6 0 1.607867 6.863437 9.726836 25 6 0 1.259282 7.333233 11.080253 26 6 0 1.112618 6.437218 12.149975 27 6 0 0.783778 6.895613 13.417275 28 6 0 0.595235 8.268020 13.633854 29 6 0 0.740632 9.173096 12.571115 30 6 0 1.070589 8.705464 11.308919 31 6 0 0.255072 8.744923 14.938210 32 1 0 5.500960 7.835685 0.509997 33 1 0 4.907140 5.032225 3.539451 34 1 0 1.096819 6.342228 3.160841 35 1 0 -0.303619 10.043377 1.592479 36 1 0 2.550779 8.914968 6.593158 37 1 0 1.522615 4.632731 9.941405 38 1 0 1.259731 5.374385 12.008693 39 1 0 0.674672 6.197550 14.237114 40 1 0 0.594832 10.232508 12.738884 41 1 0 1.182526 9.401035 10.488211 42 1 0 4.666952 8.573780 4.983767 43 1 0 4.945893 6.910628 5.541192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084490 0.000000 3 F 5.708393 5.462009 0.000000 4 O 2.809137 4.976175 4.270029 0.000000 5 H 2.882416 4.415473 4.611533 0.965415 0.000000 6 N 6.861995 5.910583 5.698133 4.256022 4.801834 7 N 6.534897 5.523330 3.680745 4.030291 4.646342 8 N 5.317384 5.590279 3.766052 2.882320 3.634965 9 N 2.613002 7.661250 4.774143 4.219891 4.360990 10 N 9.352199 14.658586 11.634309 11.745340 11.760274 11 C 7.296083 5.697039 4.937719 4.643518 5.187604 12 C 5.587293 5.821485 5.055263 3.098797 3.777926 13 C 4.275610 5.891103 3.023808 2.362573 3.210936 14 C 3.356936 4.931024 2.871943 1.419164 1.973362 15 C 4.562449 3.634556 2.376836 2.481514 2.529342 16 C 5.057068 2.357112 3.645931 2.811085 2.459511 17 C 6.335071 1.367891 4.094843 4.196253 3.791341 18 C 7.088379 2.383560 3.637029 5.092239 4.820891 19 C 6.764468 3.645765 2.375870 4.927585 4.868265 20 C 5.589710 4.070342 1.395098 3.791281 3.897509 21 C 2.822449 5.832718 2.903147 2.403007 2.756803 22 C 1.786318 6.671514 4.208388 2.874482 3.074855 23 C 1.683999 8.404130 6.633601 4.443417 4.463762 24 C 2.573845 8.555169 6.093622 4.916979 4.985080 25 C 4.004140 9.789848 7.105184 6.381154 6.428171 26 C 4.679346 10.870672 8.455991 7.317013 7.336169 27 C 6.060532 12.054630 9.479179 8.662212 8.674672 28 C 6.776838 12.267090 9.346559 9.166412 9.192213 29 C 6.336988 11.326478 8.147906 8.445539 8.492679 30 C 5.032315 10.062591 6.939391 7.061819 7.122663 31 C 8.200045 13.580695 10.594667 10.592007 10.611152 32 H 8.340766 6.000724 5.513290 5.655773 6.136129 33 H 5.033162 6.215368 5.652419 2.821900 3.503942 34 H 4.765674 2.550184 4.551386 2.475668 1.934502 35 H 8.081947 2.595256 4.546801 6.133196 5.799694 36 H 3.767661 6.126331 2.236067 3.383365 3.713921 37 H 2.413796 9.169181 7.700295 5.216064 5.186083 38 H 4.381426 10.905458 8.832436 7.151227 7.157577 39 H 6.736620 12.909348 10.498932 9.435397 9.433871 40 H 7.174365 11.683312 8.287381 9.082147 9.136874 41 H 5.003093 9.396342 6.012947 6.650581 6.733655 42 H 4.941376 6.298786 2.373432 3.316258 4.085703 43 H 3.901010 6.774968 3.913172 2.530022 3.480735 6 7 8 9 10 6 N 0.000000 7 N 2.260855 0.000000 8 N 2.193192 1.362370 0.000000 9 N 8.040437 6.962730 6.038279 0.000000 10 N 15.580769 14.399076 13.537384 7.617664 0.000000 11 C 1.363684 1.320458 2.095544 8.050504 15.563103 12 C 1.322264 2.213338 1.350317 6.815032 14.320795 13 C 3.608382 2.451808 1.450112 4.661258 12.103592 14 C 4.401061 3.417645 2.508049 3.794639 11.404339 15 C 4.604244 3.364759 3.011405 4.675869 12.116076 16 C 4.648602 3.934722 3.650704 5.599028 12.958199 17 C 5.393720 4.574969 4.649654 6.628895 13.738947 18 C 6.071936 4.795942 5.136130 6.890638 13.743722 19 C 6.023758 4.326717 4.697429 6.190841 12.983839 20 C 5.313609 3.576150 3.657598 5.087089 12.188580 21 C 5.818697 4.639875 3.791301 2.381418 9.950232 22 C 6.774069 5.864307 4.856903 1.347039 8.919434 23 C 8.480500 7.990282 6.814314 2.305082 7.771111 24 C 8.894405 8.044232 7.004635 1.334461 6.859398 25 C 10.315720 9.357153 8.369868 2.444223 5.385117 26 C 11.285035 10.502872 9.433894 3.718618 4.827426 27 C 12.606835 11.731961 10.706177 4.867158 3.503477 28 C 13.040106 11.940369 11.029787 5.078676 2.585892 29 C 12.218067 10.951852 10.141021 4.239782 3.505369 30 C 10.852123 9.628741 8.791347 2.854690 4.827835 31 C 14.442978 13.293958 12.412394 6.478031 1.156034 32 H 2.155727 2.100236 3.136573 9.003888 16.488549 33 H 2.148955 3.240174 2.137219 6.607136 14.005625 34 H 4.481075 4.295763 3.784462 5.805030 13.178738 35 H 6.902478 5.684972 6.138567 7.822952 14.431895 36 H 6.326169 4.799901 4.202872 2.550966 9.747147 37 H 9.194528 8.885626 7.658767 3.338374 7.696055 38 H 11.112154 10.544179 9.390973 4.070210 5.623139 39 H 13.384029 12.620621 11.546555 5.824326 3.488243 40 H 12.731198 11.312589 10.606232 4.879970 3.489899 41 H 10.290878 8.911725 8.181226 2.507897 5.640796 42 H 4.211436 2.523437 2.058471 4.767150 11.978083 43 H 3.971161 3.248689 2.076717 4.521941 11.782313 11 12 13 14 15 11 C 0.000000 12 C 2.100506 0.000000 13 C 3.489471 2.531607 0.000000 14 C 4.369930 3.321542 1.561667 0.000000 15 C 4.276571 3.880458 2.591700 1.567939 0.000000 16 C 4.484514 4.129857 3.638282 2.574316 1.400784 17 C 5.018329 5.148636 4.781168 3.840284 2.396054 18 C 5.403737 5.885985 5.165788 4.378508 2.810584 19 C 5.214377 5.706084 4.494345 3.884951 2.446823 20 C 4.640307 4.759980 3.210645 2.602784 1.397034 21 C 5.724223 4.684545 2.496534 1.486490 2.449136 22 C 6.869449 5.544128 3.560363 2.577901 3.635266 23 C 8.849127 7.187655 5.623216 4.746735 5.865831 24 C 9.056496 7.619806 5.668069 4.809004 5.789326 25 C 10.422583 9.042781 6.989380 6.184288 7.074160 26 C 11.508228 9.985176 8.090515 7.310656 8.281647 27 C 12.779682 11.310239 9.331176 8.576538 9.485906 28 C 13.069866 11.774040 9.610651 8.873002 9.648757 29 C 12.131186 10.993363 8.709816 7.976671 8.640122 30 C 10.787937 9.627554 7.369647 6.601359 7.303693 31 C 14.444481 13.180378 10.983814 10.269353 11.006357 32 H 1.079435 3.142047 4.476040 5.323160 5.025161 33 H 3.157486 1.078050 2.863735 3.445174 4.283857 34 H 4.633027 3.922222 3.885516 2.812317 2.185942 35 H 6.187008 6.839571 6.236233 5.462173 3.894574 36 H 6.008238 5.291211 2.896944 2.198119 2.692382 37 H 9.671573 7.902372 6.535951 5.693088 6.826987 38 H 11.461911 9.801983 8.119458 7.348276 8.413458 39 H 13.629067 12.075492 10.197553 9.455420 10.412263 40 H 12.537174 11.547361 9.174292 8.475837 9.015378 41 H 10.113776 9.117617 6.763444 6.007475 6.578609 42 H 3.765268 3.336114 1.085733 2.191513 2.868110 43 H 4.117238 2.755295 1.090456 2.159869 3.514036 16 17 18 19 20 16 C 0.000000 17 C 1.385221 0.000000 18 C 2.437755 1.392104 0.000000 19 C 2.815276 2.396751 1.390837 0.000000 20 C 2.387502 2.702511 2.361839 1.366750 0.000000 21 C 3.562211 4.688281 5.006020 4.306612 3.030762 22 C 4.505467 5.667109 6.104334 5.516773 4.318946 23 C 6.448300 7.630128 8.245141 7.822233 6.689321 24 C 6.566235 7.639677 8.023958 7.428558 6.337992 25 C 7.880859 8.865616 9.132472 8.474932 7.462996 26 C 9.003326 10.028487 10.389399 9.799098 8.773233 27 C 10.236520 11.199527 11.472055 10.837128 9.868000 28 C 10.481894 11.341282 11.445432 10.718155 9.835013 29 C 9.541283 10.332897 10.322358 9.526244 8.690548 30 C 8.209550 9.056566 9.111540 8.334747 7.431927 31 C 11.845401 12.657947 12.702653 11.954958 11.123709 32 H 5.135846 5.421631 5.664494 5.541577 5.198023 33 H 4.468871 5.626413 6.508185 6.378781 5.348337 34 H 1.081389 2.124136 3.396734 3.894880 3.393752 35 H 3.400096 2.136589 1.087334 2.177979 3.368022 36 H 3.963812 4.870764 4.880791 3.942168 2.732991 37 H 7.304626 8.491836 9.184438 8.833176 7.715272 38 H 9.043525 10.139431 10.636068 10.132870 9.060480 39 H 11.114098 12.103795 12.436994 11.843307 10.859788 40 H 9.958963 10.651596 10.502443 9.643150 8.901908 41 H 7.551596 8.325981 8.266153 7.418051 6.561215 42 H 4.111394 5.068700 5.160584 4.241038 2.989175 43 H 4.492029 5.728550 6.198648 5.536875 4.218151 21 22 23 24 25 21 C 0.000000 22 C 1.377243 0.000000 23 C 3.792830 2.430721 0.000000 24 C 3.530514 2.232470 1.413071 0.000000 25 C 4.816835 3.620695 2.562439 1.474434 0.000000 26 C 6.027854 4.738978 3.021259 2.509688 1.403089 27 C 7.233454 6.002064 4.407091 3.781467 2.424724 28 C 7.440791 6.356851 5.225603 4.273531 2.799226 29 C 6.503887 5.579048 4.981296 3.765175 2.424204 30 C 5.135291 4.194469 3.808780 2.486909 1.403892 31 C 8.822943 7.771924 6.629252 5.703372 4.229083 32 H 6.653698 7.851133 9.888247 10.052441 11.400640 33 H 4.701116 5.314314 6.643252 7.247225 8.687070 34 H 3.893244 4.612671 6.257992 6.606446 7.982830 35 H 6.043833 7.102680 9.191751 8.940558 9.990265 36 H 1.083419 2.080775 4.455424 3.862357 4.929895 37 H 4.838342 3.492191 1.079460 2.242623 2.942623 38 H 6.202089 4.846735 2.712734 2.746879 2.167738 39 H 8.160916 6.883896 5.054785 4.653693 3.405483 40 H 6.990465 6.223061 5.925646 4.631340 3.405635 41 H 4.523294 3.820654 4.091838 2.683283 2.152257 42 H 2.704936 3.887825 6.096016 5.897456 7.093540 43 H 2.753605 3.457352 5.189331 5.353901 6.667149 26 27 28 29 30 26 C 0.000000 27 C 1.387196 0.000000 28 C 2.412762 1.402125 0.000000 29 C 2.792984 2.429974 1.403466 0.000000 30 C 2.419521 2.793383 2.413015 1.385890 0.000000 31 C 3.719562 2.452085 1.429857 2.454025 3.719997 32 H 12.518080 13.774374 14.017442 13.035335 11.704760 33 H 9.513859 10.864886 11.443770 10.773929 9.411506 34 H 8.989649 10.276121 10.660406 9.833308 8.483911 35 H 11.245925 12.284814 12.204694 11.062473 9.903922 36 H 6.251861 7.332712 7.335809 6.251339 4.947045 37 H 2.881328 4.212860 5.263985 5.304883 4.319905 38 H 1.082228 2.127151 3.384646 3.875047 3.409039 39 H 2.146016 1.082281 2.158027 3.410832 3.875656 40 H 3.875454 3.410394 2.158746 1.082478 2.145462 41 H 3.398611 3.874991 3.394658 2.141429 1.081624 42 H 8.279657 9.435007 9.565374 8.564055 7.277274 43 H 7.654679 8.908204 9.287729 8.498399 7.176774 31 32 33 34 35 31 C 0.000000 32 H 15.379187 0.000000 33 H 12.859143 4.170083 0.000000 34 H 12.049394 5.352928 4.046973 0.000000 35 H 13.420382 6.303872 7.486945 4.256700 0.000000 36 H 8.656736 6.846405 5.472957 4.529215 5.867512 37 H 6.594304 10.725558 7.252559 7.005692 10.115077 38 H 4.577328 12.500641 9.227607 8.902120 11.521331 39 H 2.675202 14.642755 11.563380 11.085259 13.252707 40 H 2.676823 13.392555 11.413523 10.350129 11.184155 41 H 4.592727 10.984714 9.013574 7.940655 9.041863 42 H 10.889670 4.610311 3.832277 4.587890 6.194120 43 H 10.661725 5.145557 2.745336 4.561197 7.277625 36 37 38 39 40 36 H 0.000000 37 H 5.532217 0.000000 38 H 6.597769 2.211976 0.000000 39 H 8.326716 4.649815 2.446580 0.000000 40 H 6.582673 6.328047 4.957482 4.304876 0.000000 41 H 4.156900 4.811588 4.304851 4.957268 2.470275 42 H 2.680436 7.070849 8.437706 10.354188 8.914897 43 H 3.295539 6.022417 7.601079 9.714466 9.042863 41 42 43 41 H 0.000000 42 H 6.566924 0.000000 43 H 6.696122 1.776121 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): 0.3065815 0.0580396 0.0548336 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 2788.5133266111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 753 1.00D-06 EigRej= 7.57D-07 NBFU= 753 Initial guess from the checkpoint file: "/tmp/Gau-43493.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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2858 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 948 577. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1755.12956783 A.U. after 3 cycles NFock= 3 Conv=0.65D-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 0.13750895D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30883633D-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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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 2.98D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 7.99D+02 4.99D+00. 129 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 9.19D+00 3.21D-01. 129 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 6.60D-02 2.23D-02. 129 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 2.36D-04 1.25D-03. 129 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 5.56D-07 5.44D-05. 84 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 9.09D-10 2.49D-06. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 1.37D-12 9.84D-08. 3 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 5.06D-14 1.95D-08. 3 vectors produced by pass 9 Test12= 6.97D-14 1.00D-09 XBig12= 7.32D-14 1.81D-08. 3 vectors produced by pass 10 Test12= 6.97D-14 1.00D-09 XBig12= 2.28D-13 2.81D-08. 3 vectors produced by pass 11 Test12= 6.97D-14 1.00D-09 XBig12= 4.28D-14 1.36D-08. 3 vectors produced by pass 12 Test12= 6.97D-14 1.00D-09 XBig12= 5.74D-14 1.62D-08. 3 vectors produced by pass 13 Test12= 6.97D-14 1.00D-09 XBig12= 1.32D-13 3.01D-08. 3 vectors produced by pass 14 Test12= 6.97D-14 1.00D-09 XBig12= 2.42D-13 2.63D-08. 3 vectors produced by pass 15 Test12= 6.97D-14 1.00D-09 XBig12= 1.05D-13 1.85D-08. 3 vectors produced by pass 16 Test12= 6.97D-14 1.00D-09 XBig12= 1.34D-13 2.60D-08. 3 vectors produced by pass 17 Test12= 6.97D-14 1.00D-09 XBig12= 2.41D-14 1.23D-08. 3 vectors produced by pass 18 Test12= 6.97D-14 1.00D-09 XBig12= 9.13D-14 1.79D-08. 3 vectors produced by pass 19 Test12= 6.97D-14 1.00D-09 XBig12= 3.46D-14 9.51D-09. 3 vectors produced by pass 20 Test12= 6.97D-14 1.00D-09 XBig12= 5.36D-14 1.51D-08. 3 vectors produced by pass 21 Test12= 6.97D-14 1.00D-09 XBig12= 4.50D-14 1.40D-08. 3 vectors produced by pass 22 Test12= 6.97D-14 1.00D-09 XBig12= 5.71D-14 1.40D-08. 3 vectors produced by pass 23 Test12= 6.97D-14 1.00D-09 XBig12= 9.39D-14 1.74D-08. 3 vectors produced by pass 24 Test12= 6.97D-14 1.00D-09 XBig12= 2.85D-14 8.31D-09. 3 vectors produced by pass 25 Test12= 6.97D-14 1.00D-09 XBig12= 6.56D-14 1.87D-08. 2 vectors produced by pass 26 Test12= 6.97D-14 1.00D-09 XBig12= 2.09D-14 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 918 with 132 vectors. Isotropic polarizability for W= 0.000000 737.75 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 -- -88.94058 -24.69430 -24.68407 -19.17201 -14.41721 Alpha occ. eigenvalues -- -14.36626 -14.35290 -14.33527 -14.32130 -10.29969 Alpha occ. eigenvalues -- -10.28694 -10.27008 -10.26786 -10.26513 -10.25628 Alpha occ. eigenvalues -- -10.25586 -10.25154 -10.24717 -10.24152 -10.23492 Alpha occ. eigenvalues -- -10.23108 -10.23024 -10.22068 -10.21676 -10.21583 Alpha occ. eigenvalues -- -10.21373 -10.20898 -10.19658 -10.18545 -10.15754 Alpha occ. eigenvalues -- -8.02563 -5.98786 -5.98415 -5.98281 -1.22936 Alpha occ. eigenvalues -- -1.21475 -1.09824 -1.08318 -1.02035 -0.93716 Alpha occ. eigenvalues -- -0.92462 -0.90332 -0.88158 -0.86416 -0.85884 Alpha occ. eigenvalues -- -0.85320 -0.82229 -0.78980 -0.78840 -0.76046 Alpha occ. eigenvalues -- -0.75037 -0.73582 -0.68784 -0.67863 -0.64953 Alpha occ. eigenvalues -- -0.64666 -0.63168 -0.62184 -0.61965 -0.60910 Alpha occ. eigenvalues -- -0.59745 -0.58390 -0.56704 -0.56170 -0.54593 Alpha occ. eigenvalues -- -0.53730 -0.52981 -0.51964 -0.51104 -0.50687 Alpha occ. eigenvalues -- -0.49651 -0.48512 -0.47738 -0.47516 -0.47102 Alpha occ. eigenvalues -- -0.46989 -0.45940 -0.45714 -0.45065 -0.44722 Alpha occ. eigenvalues -- -0.44243 -0.43835 -0.43407 -0.42749 -0.42600 Alpha occ. eigenvalues -- -0.42268 -0.40631 -0.39949 -0.39334 -0.39028 Alpha occ. eigenvalues -- -0.38865 -0.38140 -0.37456 -0.36232 -0.35946 Alpha occ. eigenvalues -- -0.34944 -0.34227 -0.33950 -0.33211 -0.32820 Alpha occ. eigenvalues -- -0.30899 -0.30002 -0.29380 -0.28599 -0.27531 Alpha occ. eigenvalues -- -0.26691 -0.24874 -0.20399 Alpha virt. eigenvalues -- -0.17311 -0.09445 -0.04883 -0.03741 -0.02336 Alpha virt. eigenvalues -- -0.02183 -0.01862 -0.01397 -0.00724 -0.00518 Alpha virt. eigenvalues -- 0.00246 0.00373 0.00735 0.00881 0.01152 Alpha virt. eigenvalues -- 0.01287 0.01991 0.02170 0.02553 0.02838 Alpha virt. eigenvalues -- 0.03046 0.03368 0.03718 0.03972 0.04447 Alpha virt. eigenvalues -- 0.04647 0.04970 0.05270 0.05751 0.05926 Alpha virt. eigenvalues -- 0.06217 0.06453 0.06627 0.06897 0.07311 Alpha virt. eigenvalues -- 0.07522 0.07769 0.08121 0.08361 0.08511 Alpha virt. eigenvalues -- 0.08749 0.09264 0.09705 0.09744 0.10077 Alpha virt. eigenvalues -- 0.10353 0.10445 0.10607 0.10766 0.11222 Alpha virt. eigenvalues -- 0.11372 0.11746 0.12055 0.12213 0.12334 Alpha virt. eigenvalues -- 0.12541 0.12679 0.12777 0.12963 0.13020 Alpha virt. eigenvalues -- 0.13202 0.13433 0.13541 0.13822 0.13921 Alpha virt. eigenvalues -- 0.14123 0.14224 0.14521 0.14789 0.14887 Alpha virt. eigenvalues -- 0.15313 0.15536 0.15651 0.15954 0.16064 Alpha virt. eigenvalues -- 0.16430 0.16613 0.16875 0.17307 0.17539 Alpha virt. eigenvalues -- 0.17793 0.18181 0.18333 0.18503 0.18636 Alpha virt. eigenvalues -- 0.18760 0.18956 0.19167 0.19548 0.19704 Alpha virt. eigenvalues -- 0.20040 0.20226 0.20468 0.20569 0.20974 Alpha virt. eigenvalues -- 0.21082 0.21575 0.21882 0.22163 0.22415 Alpha virt. eigenvalues -- 0.22647 0.22702 0.22891 0.23255 0.23308 Alpha virt. eigenvalues -- 0.23622 0.23935 0.24087 0.24159 0.24432 Alpha virt. eigenvalues -- 0.24847 0.24997 0.25171 0.25625 0.25736 Alpha virt. eigenvalues -- 0.25905 0.26069 0.26354 0.26501 0.26749 Alpha virt. eigenvalues -- 0.27031 0.27245 0.27459 0.27880 0.28201 Alpha virt. eigenvalues -- 0.28429 0.28637 0.28832 0.29060 0.29265 Alpha virt. eigenvalues -- 0.29891 0.29950 0.30218 0.30360 0.30606 Alpha virt. eigenvalues -- 0.30911 0.31055 0.31230 0.31538 0.32045 Alpha virt. eigenvalues -- 0.32354 0.32678 0.33075 0.33250 0.33748 Alpha virt. eigenvalues -- 0.34094 0.34459 0.34662 0.35013 0.35110 Alpha virt. eigenvalues -- 0.35568 0.35911 0.36155 0.36644 0.36821 Alpha virt. eigenvalues -- 0.37047 0.37302 0.37891 0.38324 0.38749 Alpha virt. eigenvalues -- 0.38936 0.39634 0.40036 0.40458 0.40961 Alpha virt. eigenvalues -- 0.41460 0.41677 0.42067 0.42660 0.43136 Alpha virt. eigenvalues -- 0.43446 0.43703 0.44140 0.44358 0.45310 Alpha virt. eigenvalues -- 0.45585 0.45794 0.46766 0.47180 0.47855 Alpha virt. eigenvalues -- 0.48520 0.49060 0.49803 0.50404 0.50848 Alpha virt. eigenvalues -- 0.52105 0.52315 0.52880 0.53346 0.54125 Alpha virt. eigenvalues -- 0.54348 0.55122 0.55942 0.56375 0.56987 Alpha virt. eigenvalues -- 0.57128 0.57371 0.58720 0.59064 0.59464 Alpha virt. eigenvalues -- 0.59734 0.60143 0.60248 0.60631 0.61265 Alpha virt. eigenvalues -- 0.61551 0.62113 0.62276 0.62682 0.62826 Alpha virt. eigenvalues -- 0.63138 0.63637 0.64035 0.64281 0.64535 Alpha virt. eigenvalues -- 0.65059 0.65881 0.66276 0.66650 0.67342 Alpha virt. eigenvalues -- 0.67488 0.67965 0.68484 0.68730 0.69264 Alpha virt. eigenvalues -- 0.69553 0.70100 0.70646 0.70877 0.71177 Alpha virt. eigenvalues -- 0.71575 0.71893 0.72299 0.73074 0.74030 Alpha virt. eigenvalues -- 0.74292 0.74699 0.75105 0.75358 0.76365 Alpha virt. eigenvalues -- 0.76942 0.77078 0.77681 0.77945 0.78736 Alpha virt. eigenvalues -- 0.79266 0.79837 0.80152 0.80608 0.81290 Alpha virt. eigenvalues -- 0.81612 0.82513 0.82833 0.83883 0.84292 Alpha virt. eigenvalues -- 0.84699 0.85802 0.86779 0.86960 0.87449 Alpha virt. eigenvalues -- 0.88118 0.88252 0.88511 0.89000 0.89264 Alpha virt. eigenvalues -- 0.89904 0.90066 0.90547 0.90827 0.91479 Alpha virt. eigenvalues -- 0.91958 0.92808 0.93177 0.93662 0.94414 Alpha virt. eigenvalues -- 0.94855 0.95264 0.95356 0.95889 0.96463 Alpha virt. eigenvalues -- 0.96772 0.97183 0.97849 0.98193 0.98463 Alpha virt. eigenvalues -- 0.99628 1.00042 1.00600 1.00713 1.01795 Alpha virt. eigenvalues -- 1.01990 1.02662 1.02979 1.04111 1.04430 Alpha virt. eigenvalues -- 1.04896 1.05070 1.06052 1.06288 1.06748 Alpha virt. eigenvalues -- 1.07446 1.07909 1.08766 1.08857 1.10968 Alpha virt. eigenvalues -- 1.11296 1.11972 1.12970 1.13285 1.14209 Alpha virt. eigenvalues -- 1.14609 1.14912 1.16585 1.18644 1.19111 Alpha virt. eigenvalues -- 1.19517 1.20932 1.22696 1.23084 1.23954 Alpha virt. eigenvalues -- 1.26005 1.26600 1.26962 1.27504 1.28724 Alpha virt. eigenvalues -- 1.29247 1.31160 1.31209 1.31893 1.32537 Alpha virt. eigenvalues -- 1.34096 1.35277 1.36666 1.37550 1.38565 Alpha virt. eigenvalues -- 1.39592 1.40395 1.41376 1.43946 1.45215 Alpha virt. eigenvalues -- 1.45333 1.45911 1.46737 1.47020 1.47587 Alpha virt. eigenvalues -- 1.48381 1.48751 1.49001 1.50130 1.51026 Alpha virt. eigenvalues -- 1.51371 1.52503 1.52668 1.53868 1.54264 Alpha virt. eigenvalues -- 1.54535 1.55537 1.56592 1.57774 1.59070 Alpha virt. eigenvalues -- 1.59271 1.59411 1.60345 1.60702 1.61723 Alpha virt. eigenvalues -- 1.62256 1.63407 1.63692 1.63868 1.64691 Alpha virt. eigenvalues -- 1.65721 1.66482 1.66933 1.67733 1.68361 Alpha virt. eigenvalues -- 1.68955 1.69270 1.70350 1.70919 1.71880 Alpha virt. eigenvalues -- 1.72861 1.73280 1.73490 1.73992 1.74349 Alpha virt. eigenvalues -- 1.74621 1.75181 1.75631 1.76746 1.78389 Alpha virt. eigenvalues -- 1.79255 1.79881 1.80326 1.82198 1.82992 Alpha virt. eigenvalues -- 1.83085 1.83849 1.85599 1.86038 1.87608 Alpha virt. eigenvalues -- 1.88085 1.89728 1.89852 1.91852 1.92393 Alpha virt. eigenvalues -- 1.92889 1.93482 1.93720 1.94212 1.95047 Alpha virt. eigenvalues -- 1.95473 1.95788 1.96850 1.97633 1.97996 Alpha virt. eigenvalues -- 1.98860 1.99475 2.01248 2.02185 2.03203 Alpha virt. eigenvalues -- 2.03987 2.04135 2.06207 2.06503 2.07102 Alpha virt. eigenvalues -- 2.07437 2.07550 2.08202 2.08793 2.09533 Alpha virt. eigenvalues -- 2.10025 2.11093 2.11637 2.13034 2.14411 Alpha virt. eigenvalues -- 2.15162 2.18733 2.19832 2.21828 2.22297 Alpha virt. eigenvalues -- 2.23429 2.24829 2.25771 2.28139 2.28892 Alpha virt. eigenvalues -- 2.29764 2.29788 2.30899 2.31749 2.32093 Alpha virt. eigenvalues -- 2.33889 2.34755 2.37619 2.38792 2.38964 Alpha virt. eigenvalues -- 2.41102 2.41770 2.42249 2.43158 2.43968 Alpha virt. eigenvalues -- 2.45123 2.45825 2.47702 2.50385 2.52112 Alpha virt. eigenvalues -- 2.56748 2.58125 2.59048 2.59186 2.59484 Alpha virt. eigenvalues -- 2.60444 2.60936 2.61438 2.62522 2.63155 Alpha virt. eigenvalues -- 2.64527 2.66014 2.66346 2.66887 2.67086 Alpha virt. eigenvalues -- 2.68170 2.69053 2.69222 2.70843 2.71238 Alpha virt. eigenvalues -- 2.71357 2.72382 2.73590 2.73731 2.75969 Alpha virt. eigenvalues -- 2.76359 2.76614 2.77966 2.78249 2.78846 Alpha virt. eigenvalues -- 2.79199 2.79634 2.80868 2.82538 2.82818 Alpha virt. eigenvalues -- 2.83674 2.84862 2.85235 2.86595 2.87298 Alpha virt. eigenvalues -- 2.88418 2.88520 2.89613 2.90784 2.91827 Alpha virt. eigenvalues -- 2.92076 2.92999 2.95115 2.96404 2.96569 Alpha virt. eigenvalues -- 2.96994 2.98776 2.99535 3.01408 3.01845 Alpha virt. eigenvalues -- 3.04259 3.06179 3.06254 3.07029 3.07703 Alpha virt. eigenvalues -- 3.09653 3.10501 3.11471 3.11639 3.12665 Alpha virt. eigenvalues -- 3.13290 3.14707 3.17739 3.18979 3.19122 Alpha virt. eigenvalues -- 3.19599 3.20454 3.23997 3.25682 3.26472 Alpha virt. eigenvalues -- 3.30921 3.33472 3.35663 3.38482 3.41840 Alpha virt. eigenvalues -- 3.42276 3.45405 3.46817 3.50554 3.51495 Alpha virt. eigenvalues -- 3.53842 3.56465 3.56901 3.60586 3.63729 Alpha virt. eigenvalues -- 3.66230 3.66745 3.67079 3.71371 3.74666 Alpha virt. eigenvalues -- 3.78483 3.80312 3.81168 3.82881 3.84448 Alpha virt. eigenvalues -- 3.85649 3.86715 3.89226 3.89843 3.91331 Alpha virt. eigenvalues -- 3.93342 3.94955 3.95396 3.96675 3.96893 Alpha virt. eigenvalues -- 3.98767 3.99955 4.01374 4.04025 4.05107 Alpha virt. eigenvalues -- 4.07884 4.10748 4.12221 4.13215 4.14308 Alpha virt. eigenvalues -- 4.17212 4.19140 4.23512 4.28448 4.42249 Alpha virt. eigenvalues -- 4.46951 4.55121 4.60222 4.63914 4.80174 Alpha virt. eigenvalues -- 4.81425 4.82474 4.85073 4.86851 5.07002 Alpha virt. eigenvalues -- 5.11492 5.19814 5.43020 5.44710 5.69729 Alpha virt. eigenvalues -- 6.34344 6.41402 6.45161 6.52502 6.68801 Alpha virt. eigenvalues -- 6.78402 8.01289 17.24955 17.48380 17.51615 Alpha virt. eigenvalues -- 23.50878 23.57427 23.68974 23.75841 23.79382 Alpha virt. eigenvalues -- 23.86485 23.87229 23.90817 23.92369 23.93413 Alpha virt. eigenvalues -- 23.94127 23.94405 23.97901 24.00208 24.05392 Alpha virt. eigenvalues -- 24.06037 24.08320 24.09173 24.15033 24.16762 Alpha virt. eigenvalues -- 24.44263 35.47100 35.53073 35.62284 35.67772 Alpha virt. eigenvalues -- 35.87634 49.95685 66.80117 66.84435 189.19089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.015380 -0.000246 -0.000941 0.091134 -0.095108 -0.001958 2 F -0.000246 9.190793 0.000456 -0.000093 0.002201 0.000188 3 F -0.000941 0.000456 9.128487 -0.002419 -0.001720 -0.000156 4 O 0.091134 -0.000093 -0.002419 7.920947 0.200888 0.003560 5 H -0.095108 0.002201 -0.001720 0.200888 0.556359 -0.000651 6 N -0.001958 0.000188 -0.000156 0.003560 -0.000651 6.671770 7 N 0.008567 0.000299 -0.008013 0.015675 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-0.000257 24 C 3.660389 -0.000031 -0.007253 -0.089011 0.073436 0.000540 25 C 0.439093 0.000002 -0.000338 -0.000312 0.008092 0.000004 26 C -0.596904 0.000001 0.000036 -0.003112 0.007893 0.000002 27 C -0.308915 0.000000 0.000007 -0.000094 0.000917 -0.000000 28 C -0.037858 0.000000 -0.000003 0.000009 -0.000102 0.000000 29 C 0.120233 -0.000000 -0.000068 0.000529 -0.001845 -0.000001 30 C 0.748684 -0.000003 0.000108 0.004279 -0.007679 -0.000007 31 C -0.020926 -0.000000 -0.000000 0.000002 -0.000006 -0.000000 32 H 0.000140 -0.000115 -0.000058 -0.000216 0.000265 -0.071244 33 H 0.002157 -0.000076 -0.000147 -0.002494 -0.000299 -0.052936 34 H 0.017991 -0.026061 0.000511 0.012578 -0.043092 0.002789 35 H -0.000042 -0.005623 0.004294 -0.000462 0.000018 -0.000197 36 H 0.023901 -0.000314 0.016256 0.024751 0.009293 -0.000885 37 H -0.258317 0.000001 -0.000002 -0.000690 -0.002714 0.000002 38 H 0.052207 -0.000000 0.000004 0.000051 0.000473 -0.000000 39 H -0.001624 -0.000000 -0.000000 0.000001 -0.000001 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0.000002 0.000134 0.192055 0.038201 0.000000 0.000098 30 C 0.000043 0.001513 0.511479 0.004114 -0.000007 0.000706 31 C 0.000000 -0.000000 -0.003323 -0.784782 0.000000 0.000000 32 H -0.077660 0.013778 -0.000002 -0.000000 0.439052 0.021072 33 H 0.007236 -0.085703 -0.000389 -0.000000 0.025354 0.425165 34 H 0.004126 0.016303 0.001028 -0.000000 0.009324 -0.014947 35 H 0.001770 -0.000585 0.000065 -0.000000 0.000433 0.000142 36 H -0.000677 -0.003710 -0.070070 0.000008 0.000828 -0.002848 37 H 0.000038 0.000190 -0.012391 0.000024 0.000031 -0.000065 38 H -0.000004 -0.000032 0.005017 -0.000552 0.000000 -0.000006 39 H 0.000000 0.000000 -0.000093 0.001575 -0.000000 0.000000 40 H 0.000000 -0.000002 -0.000557 0.001443 -0.000000 -0.000000 41 H -0.000011 0.000144 0.008784 -0.000668 0.000002 0.000006 42 H 0.008331 -0.044819 -0.007001 -0.000000 0.003854 -0.016182 43 H -0.008259 -0.013947 0.005291 0.000000 -0.005286 -0.000459 13 14 15 16 17 18 1 S -0.234993 -0.237027 0.230604 -0.070206 -0.102134 -0.009071 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N -0.018308 0.209614 -0.056352 -0.079973 -0.000162 -0.004109 8 N 0.202883 0.062808 -0.203623 -0.513384 -0.003724 -0.030796 9 N -0.013326 -0.037925 -0.008386 -1.116892 -0.413937 0.619769 10 N -0.000000 -0.000000 0.000018 -0.000053 -0.000017 -0.005843 11 C 0.011721 -0.005538 0.025205 0.037480 0.001271 0.001931 12 C -0.041506 0.082589 -0.276911 -0.217659 -0.002747 -0.006919 13 C -0.882966 -0.060701 1.058209 1.748660 0.105379 0.094951 14 C -0.506737 -6.192037 -3.106334 -4.835950 -0.108057 -2.382591 15 C 0.959803 -5.303025 -3.992989 -4.108312 -0.276743 0.510777 16 C 0.453221 0.171869 -0.971038 -0.889849 0.098737 -0.169944 17 C 2.155404 -4.685292 -0.410277 -0.221989 0.030314 -0.056274 18 C -1.532810 2.562452 -0.085075 -0.016156 -0.001138 0.004657 19 C 16.285713 -10.068523 -0.168119 -0.029507 -0.022785 -0.085030 20 C -10.068523 26.002272 1.448283 1.371564 -0.066991 -0.015546 21 C -0.168119 1.448283 11.647505 0.247376 0.416325 1.076088 22 C -0.029507 1.371564 0.247376 24.454267 1.114973 -7.550984 23 C -0.022785 -0.066991 0.416325 1.114973 18.757334 -6.812205 24 C -0.085030 -0.015546 1.076088 -7.550984 -6.812205 17.876575 25 C -0.012771 0.023385 -0.007871 -0.403586 -1.079615 1.028327 26 C -0.003792 -0.002924 0.271747 -1.955970 1.100739 -0.413981 27 C 0.000084 -0.001525 0.026973 0.652207 -0.436337 0.097209 28 C 0.000129 0.002339 -0.028094 -0.107432 -0.216966 -0.789093 29 C 0.004686 -0.010408 0.094545 -0.316686 0.267964 0.112061 30 C 0.014314 0.027789 -0.417098 0.111396 -2.547823 0.168266 31 C -0.000003 -0.000002 -0.003366 0.046716 -0.018005 0.353455 32 H 0.005148 -0.003946 0.001069 0.000736 0.000032 0.000039 33 H -0.003784 0.010186 0.010807 0.000242 -0.002563 0.001313 34 H 0.058934 0.101528 0.061650 0.041050 0.003057 -0.010292 35 H -0.179746 0.172033 -0.003591 -0.003721 0.000062 -0.000185 36 H 0.126425 0.180512 0.245389 0.089430 -0.032385 -0.078833 37 H 0.000597 0.000863 0.004649 0.186286 0.655722 -0.267951 38 H -0.000187 -0.000079 0.004697 -0.092748 -0.075051 0.004262 39 H 0.000007 -0.000003 -0.000163 0.008645 0.016780 0.005486 40 H -0.000146 -0.000325 0.002321 0.003434 0.005468 0.002582 41 H 0.002590 0.004350 -0.005088 -0.018351 0.003928 0.023104 42 H 0.013664 -0.008865 0.176713 0.120282 0.002193 0.018570 43 H -0.025251 -0.097356 -0.116350 -0.075607 0.049030 -0.055785 25 26 27 28 29 30 1 S 0.439093 -0.596904 -0.308915 -0.037858 0.120233 0.748684 2 F 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 3 F -0.000338 0.000036 0.000007 -0.000003 -0.000068 0.000108 4 O -0.000312 -0.003112 -0.000094 0.000009 0.000529 0.004279 5 H 0.008092 0.007893 0.000917 -0.000102 -0.001845 -0.007679 6 N 0.000004 0.000002 -0.000000 0.000000 -0.000001 -0.000007 7 N 0.000032 -0.000006 0.000002 0.000000 0.000002 0.000043 8 N -0.001140 -0.000388 0.000015 0.000006 0.000134 0.001513 9 N -0.433248 -0.249655 -0.053742 0.007462 0.192055 0.511479 10 N 0.044119 0.043967 -0.043856 0.961528 0.038201 0.004114 11 C 0.000025 0.000034 -0.000000 0.000001 0.000000 -0.000007 12 C -0.000407 -0.000185 0.000005 0.000003 0.000098 0.000706 13 C -0.000256 -0.003510 -0.003232 -0.000223 0.001035 -0.012561 14 C -0.167743 -0.103846 0.045806 -0.010293 0.046359 0.041955 15 C 0.056814 0.040882 0.005068 0.000222 0.001918 -0.011981 16 C -0.016016 0.000111 0.001254 -0.000074 0.002931 -0.002995 17 C -0.006726 -0.000777 0.000147 -0.000141 0.000842 -0.002628 18 C 0.003051 0.000825 0.000038 0.000087 -0.000578 -0.000197 19 C -0.012771 -0.003792 0.000084 0.000129 0.004686 0.014314 20 C 0.023385 -0.002924 -0.001525 0.002339 -0.010408 0.027789 21 C -0.007871 0.271747 0.026973 -0.028094 0.094545 -0.417098 22 C -0.403586 -1.955970 0.652207 -0.107432 -0.316686 0.111396 23 C -1.079615 1.100739 -0.436337 -0.216966 0.267964 -2.547823 24 C 1.028327 -0.413981 0.097209 -0.789093 0.112061 0.168266 25 C 10.003668 1.273243 -2.743894 0.523178 -1.816167 0.537357 26 C 1.273243 9.982238 -0.545396 0.879604 -0.980380 -0.912006 27 C -2.743894 -0.545396 11.905643 -1.112856 -2.099526 -0.527920 28 C 0.523178 0.879604 -1.112856 16.107997 0.039931 -0.009354 29 C -1.816167 -0.980380 -2.099526 0.039931 12.139851 -1.190896 30 C 0.537357 -0.912006 -0.527920 -0.009354 -1.190896 9.696624 31 C -2.090835 -1.730937 1.551935 -12.285448 -0.488361 -0.290808 32 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000001 33 H 0.000176 -0.000017 0.000001 -0.000001 -0.000010 0.000016 34 H -0.001271 -0.000594 -0.000090 0.000042 0.000088 0.000930 35 H 0.000066 0.000015 0.000002 0.000001 -0.000016 -0.000037 36 H 0.060932 0.008801 0.005806 -0.000923 -0.039627 -0.027406 37 H -0.088844 -0.006312 0.046432 0.000519 -0.003306 -0.078016 38 H -0.038432 0.527005 0.010969 -0.003473 -0.049537 0.013452 39 H 0.071287 -0.032036 0.256903 -0.000304 0.083981 0.011434 40 H 0.048248 0.028905 0.056903 -0.031621 0.295352 -0.028614 41 H -0.086042 -0.018091 -0.038054 -0.044779 0.061033 0.431337 42 H -0.000624 0.000287 -0.000268 -0.000084 -0.000332 -0.001661 43 H -0.002479 0.000500 0.000505 -0.000142 0.000243 -0.003524 31 32 33 34 35 36 1 S -0.020926 0.000140 0.002157 0.017991 -0.000042 0.023901 2 F -0.000000 -0.000115 -0.000076 -0.026061 -0.005623 -0.000314 3 F -0.000000 -0.000058 -0.000147 0.000511 0.004294 0.016256 4 O 0.000002 -0.000216 -0.002494 0.012578 -0.000462 0.024751 5 H -0.000006 0.000265 -0.000299 -0.043092 0.000018 0.009293 6 N -0.000000 -0.071244 -0.052936 0.002789 -0.000197 -0.000885 7 N 0.000000 -0.077660 0.007236 0.004126 0.001770 -0.000677 8 N -0.000000 0.013778 -0.085703 0.016303 -0.000585 -0.003710 9 N -0.003323 -0.000002 -0.000389 0.001028 0.000065 -0.070070 10 N -0.784782 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 11 C 0.000000 0.439052 0.025354 0.009324 0.000433 0.000828 12 C 0.000000 0.021072 0.425165 -0.014947 0.000142 -0.002848 13 C 0.000076 0.012154 0.002350 -0.094698 -0.002517 -0.029592 14 C -0.000329 -0.005851 0.006503 -0.120368 -0.010421 -0.224111 15 C -0.000250 0.001369 0.019719 -0.172349 -0.006312 -0.068174 16 C 0.000041 -0.000041 -0.011623 0.484902 -0.089480 -0.020800 17 C 0.000002 -0.006238 -0.013464 -0.021629 -0.297192 -0.027256 18 C 0.000000 -0.004516 0.000781 -0.084789 0.621939 0.006952 19 C -0.000003 0.005148 -0.003784 0.058934 -0.179746 0.126425 20 C -0.000002 -0.003946 0.010186 0.101528 0.172033 0.180512 21 C -0.003366 0.001069 0.010807 0.061650 -0.003591 0.245389 22 C 0.046716 0.000736 0.000242 0.041050 -0.003721 0.089430 23 C -0.018005 0.000032 -0.002563 0.003057 0.000062 -0.032385 24 C 0.353455 0.000039 0.001313 -0.010292 -0.000185 -0.078833 25 C -2.090835 0.000001 0.000176 -0.001271 0.000066 0.060932 26 C -1.730937 0.000000 -0.000017 -0.000594 0.000015 0.008801 27 C 1.551935 -0.000000 0.000001 -0.000090 0.000002 0.005806 28 C -12.285448 0.000000 -0.000001 0.000042 0.000001 -0.000923 29 C -0.488361 0.000000 -0.000010 0.000088 -0.000016 -0.039627 30 C -0.290808 0.000001 0.000016 0.000930 -0.000037 -0.027406 31 C 23.691363 0.000000 0.000000 0.000002 -0.000000 -0.001019 32 H 0.000000 0.473509 0.000505 -0.000453 -0.000198 0.000221 33 H 0.000000 0.000505 0.466878 -0.002708 -0.000015 -0.000233 34 H 0.000002 -0.000453 -0.002708 0.587016 -0.002584 -0.007291 35 H -0.000000 -0.000198 -0.000015 -0.002584 0.577148 0.000176 36 H -0.001019 0.000221 -0.000233 -0.007291 0.000176 0.567165 37 H 0.003403 -0.000000 -0.000231 0.000689 -0.000002 0.000710 38 H 0.039068 0.000000 0.000018 -0.000071 0.000000 -0.000305 39 H -0.130878 -0.000000 -0.000000 -0.000000 -0.000000 0.000020 40 H -0.088633 -0.000000 0.000000 -0.000004 0.000000 0.000932 41 H 0.037443 0.000000 0.000005 0.000107 -0.000019 -0.011134 42 H 0.000014 -0.000799 0.001828 0.007494 -0.001005 -0.030567 43 H 0.000005 0.000494 -0.008985 -0.004827 0.000259 -0.002217 37 38 39 40 41 42 1 S -0.258317 0.052207 -0.001624 -0.000890 0.008389 -0.011500 2 F 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000084 3 F -0.000002 0.000004 -0.000000 0.000002 0.000008 -0.025900 4 O -0.000690 0.000051 0.000001 0.000000 0.000054 0.001946 5 H -0.002714 0.000473 -0.000001 0.000014 -0.000156 -0.005029 6 N 0.000002 -0.000000 -0.000000 -0.000000 0.000002 0.008134 7 N 0.000038 -0.000004 0.000000 0.000000 -0.000011 0.008331 8 N 0.000190 -0.000032 0.000000 -0.000002 0.000144 -0.044819 9 N -0.012391 0.005017 -0.000093 -0.000557 0.008784 -0.007001 10 N 0.000024 -0.000552 0.001575 0.001443 -0.000668 -0.000000 11 C 0.000031 0.000000 -0.000000 -0.000000 0.000002 0.003854 12 C -0.000065 -0.000006 0.000000 -0.000000 0.000006 -0.016182 13 C -0.007394 0.001516 -0.000039 0.000058 0.000113 0.273787 14 C 0.006279 -0.004324 0.000399 0.000871 -0.009190 -0.045773 15 C -0.009264 0.001044 -0.000025 0.000321 -0.007022 -0.140021 16 C 0.004746 -0.000700 0.000011 0.000020 -0.000749 0.000488 17 C 0.001138 -0.000156 0.000002 0.000022 -0.000836 0.017313 18 C -0.000151 0.000026 -0.000001 -0.000013 0.000044 -0.008840 19 C 0.000597 -0.000187 0.000007 -0.000146 0.002590 0.013664 20 C 0.000863 -0.000079 -0.000003 -0.000325 0.004350 -0.008865 21 C 0.004649 0.004697 -0.000163 0.002321 -0.005088 0.176713 22 C 0.186286 -0.092748 0.008645 0.003434 -0.018351 0.120282 23 C 0.655722 -0.075051 0.016780 0.005468 0.003928 0.002193 24 C -0.267951 0.004262 0.005486 0.002582 0.023104 0.018570 25 C -0.088844 -0.038432 0.071287 0.048248 -0.086042 -0.000624 26 C -0.006312 0.527005 -0.032036 0.028905 -0.018091 0.000287 27 C 0.046432 0.010969 0.256903 0.056903 -0.038054 -0.000268 28 C 0.000519 -0.003473 -0.000304 -0.031621 -0.044779 -0.000084 29 C -0.003306 -0.049537 0.083981 0.295352 0.061033 -0.000332 30 C -0.078016 0.013452 0.011434 -0.028614 0.431337 -0.001661 31 C 0.003403 0.039068 -0.130878 -0.088633 0.037443 0.000014 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000799 33 H -0.000231 0.000018 -0.000000 0.000000 0.000005 0.001828 34 H 0.000689 -0.000071 -0.000000 -0.000004 0.000107 0.007494 35 H -0.000002 0.000000 -0.000000 0.000000 -0.000019 -0.001005 36 H 0.000710 -0.000305 0.000020 0.000932 -0.011134 -0.030567 37 H 0.441604 -0.036798 0.005731 -0.000434 0.002139 0.000082 38 H -0.036798 0.587744 -0.036942 0.003784 -0.007212 -0.000030 39 H 0.005731 -0.036942 0.493670 -0.003931 0.003613 0.000000 40 H -0.000434 0.003784 -0.003931 0.489884 -0.026313 -0.000018 41 H 0.002139 -0.007212 0.003613 -0.026313 0.497154 0.000533 42 H 0.000082 -0.000030 0.000000 -0.000018 0.000533 0.475431 43 H 0.000057 0.000182 -0.000006 0.000040 -0.000720 -0.028791 43 1 S -0.042381 2 F 0.000013 3 F 0.009125 4 O 0.004066 5 H 0.004781 6 N -0.000131 7 N -0.008259 8 N -0.013947 9 N 0.005291 10 N 0.000000 11 C -0.005286 12 C -0.000459 13 C 0.489752 14 C 0.118639 15 C -0.020219 16 C 0.029854 17 C 0.024217 18 C -0.001985 19 C -0.025251 20 C -0.097356 21 C -0.116350 22 C -0.075607 23 C 0.049030 24 C -0.055785 25 C -0.002479 26 C 0.000500 27 C 0.000505 28 C -0.000142 29 C 0.000243 30 C -0.003524 31 C 0.000005 32 H 0.000494 33 H -0.008985 34 H -0.004827 35 H 0.000259 36 H -0.002217 37 H 0.000057 38 H 0.000182 39 H -0.000006 40 H 0.000040 41 H -0.000720 42 H -0.028791 43 H 0.505985 Mulliken charges: 1 1 S -0.436310 2 F -0.191615 3 F -0.122692 4 O -0.174576 5 H 0.258272 6 N -0.224898 7 N -0.130734 8 N 0.122805 9 N 0.285594 10 N -0.228557 11 C -0.110689 12 C 0.039094 13 C -0.671053 14 C 0.831541 15 C 1.356949 16 C -0.140958 17 C -0.569714 18 C 0.041440 19 C -0.455015 20 C -1.042923 21 C -0.468639 22 C 0.186400 23 C 0.772001 24 C -0.901131 25 C 0.877516 26 C -0.606011 27 C -0.749122 28 C 2.156206 29 C -0.506325 30 C -0.252576 31 C -1.785611 32 H 0.201751 33 H 0.204438 34 H 0.195978 35 H 0.225527 36 H 0.311869 37 H 0.410951 38 H 0.095121 39 H 0.246500 40 H 0.240900 41 H 0.189549 42 H 0.247080 43 H 0.271668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.436310 2 F -0.191615 3 F -0.122692 4 O 0.083696 6 N -0.224898 7 N -0.130734 8 N 0.122805 9 N 0.285594 10 N -0.228557 11 C 0.091062 12 C 0.243532 13 C -0.152305 14 C 0.831541 15 C 1.356949 16 C 0.055020 17 C -0.569714 18 C 0.266967 19 C -0.455015 20 C -1.042923 21 C -0.156770 22 C 0.186400 23 C 1.182951 24 C -0.901131 25 C 0.877516 26 C -0.510889 27 C -0.502622 28 C 2.156206 29 C -0.265426 30 C -0.063027 31 C -1.785611 APT charges: 1 1 S 0.669275 2 F -0.890267 3 F -0.409272 4 O -0.540226 5 H 0.236529 6 N -0.638212 7 N -0.325335 8 N -0.437477 9 N 0.205954 10 N -0.659163 11 C 0.299815 12 C 0.460964 13 C 0.629111 14 C -0.105535 15 C 0.474317 16 C -0.269796 17 C 0.875880 18 C 0.656933 19 C -1.132452 20 C 0.144101 21 C 0.845650 22 C -0.290966 23 C -0.737542 24 C -0.228419 25 C 0.105696 26 C -0.153748 27 C 0.040202 28 C -0.057545 29 C -0.056252 30 C -0.202180 31 C 0.549012 32 H 0.087562 33 H 0.123161 34 H 0.115396 35 H -0.057950 36 H 0.089742 37 H 0.189306 38 H 0.102095 39 H 0.065234 40 H 0.070567 41 H 0.109568 42 H 0.056268 43 H -0.010002 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.669275 2 F -0.890267 3 F -0.409272 4 O -0.303697 6 N -0.638212 7 N -0.325335 8 N -0.437477 9 N 0.205954 10 N -0.659163 11 C 0.387377 12 C 0.584125 13 C 0.675376 14 C -0.105535 15 C 0.474317 16 C -0.154399 17 C 0.875880 18 C 0.598983 19 C -1.132452 20 C 0.144101 21 C 0.935392 22 C -0.290966 23 C -0.548236 24 C -0.228419 25 C 0.105696 26 C -0.051653 27 C 0.105435 28 C -0.057545 29 C 0.014315 30 C -0.092612 31 C 0.549012 Electronic spatial extent (au): = 102054.9527 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7292 Y= -12.8543 Z= 10.9840 Tot= 16.9237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.7461 YY= -381.9366 ZZ= -134.8418 XY= -11.5789 XZ= 46.7544 YZ= -19.5594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.4288 YY= -146.7618 ZZ= 100.3330 XY= -11.5789 XZ= 46.7544 YZ= -19.5594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.8520 YYY= -6607.1680 ZZZ= -4795.8758 XYY= -629.5350 XXY= -1452.6510 XXZ= -1163.1450 XZZ= 145.0840 YZZ= -2074.2530 YYZ= -2090.2105 XYZ= 223.8851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8215.7625 YYYY= -93470.2779 ZZZZ= -109244.6241 XXXY= -8601.6571 XXXZ= -5500.9726 YYYX= -11844.8229 YYYZ= -40237.8234 ZZZX= -291.3426 ZZZY= -50050.3268 XXYY= -13031.8127 XXZZ= -12568.4806 YYZZ= -35042.5795 XXYZ= -9201.4741 YYXZ= -1089.8609 ZZXY= 372.7058 N-N= 2.788513326611D+03 E-N=-9.688908095949D+03 KE= 1.749240000079D+03 Exact polarizability: 298.380 -69.995 636.186 19.061-359.5841278.699 Approx polarizability: 384.558-198.5621322.913 202.754********2203.215 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 --- -3.4717 0.0009 0.0012 0.0016 1.2672 6.4644 Low frequencies --- 14.3427 19.3476 26.4935 Diagonal vibrational polarizability: 360.6402785 254.6677642 469.3278593 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 -- 14.2002 19.2443 26.4652 Red. masses -- 8.7274 4.1985 8.1271 Frc consts -- 0.0010 0.0009 0.0034 IR Inten -- 1.3139 0.0836 4.4043 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.05 -0.00 -0.01 0.21 0.04 0.05 2 9 -0.17 0.02 0.25 0.03 -0.07 -0.02 0.07 0.04 -0.12 3 9 0.13 -0.03 -0.01 -0.05 0.00 -0.00 -0.06 0.05 0.00 4 8 0.11 -0.02 0.00 0.02 -0.00 0.01 -0.10 0.05 0.01 5 1 0.11 -0.02 0.02 0.03 -0.02 -0.02 -0.11 0.07 0.09 6 7 -0.07 0.01 -0.13 0.05 0.05 0.01 -0.12 -0.14 0.05 7 7 -0.03 0.00 -0.10 0.00 0.04 0.02 -0.06 -0.10 -0.04 8 7 0.03 -0.01 -0.10 0.01 0.04 0.01 -0.08 -0.05 0.00 9 7 0.11 -0.01 0.00 -0.02 -0.00 -0.00 0.03 0.03 0.03 10 7 -0.23 0.04 -0.10 0.08 0.01 0.02 -0.22 -0.09 -0.00 11 6 -0.09 0.01 -0.12 0.02 0.05 0.02 -0.09 -0.15 -0.01 12 6 -0.00 -0.00 -0.12 0.04 0.04 0.01 -0.11 -0.08 0.05 13 6 0.09 -0.02 -0.07 -0.00 0.03 0.01 -0.06 0.01 -0.01 14 6 0.11 -0.02 0.00 0.00 0.00 0.00 -0.07 0.05 -0.00 15 6 0.05 -0.01 0.06 -0.01 -0.02 -0.00 -0.04 0.05 -0.03 16 6 -0.03 -0.00 0.12 0.01 -0.03 -0.01 -0.01 0.05 -0.05 17 6 -0.09 0.01 0.18 0.01 -0.05 -0.02 0.03 0.04 -0.09 18 6 -0.08 0.01 0.19 -0.02 -0.05 -0.02 0.05 0.04 -0.11 19 6 -0.00 -0.00 0.12 -0.04 -0.03 -0.01 0.01 0.04 -0.08 20 6 0.06 -0.01 0.06 -0.03 -0.02 -0.01 -0.03 0.05 -0.03 21 6 0.16 -0.02 0.01 -0.01 -0.00 0.00 -0.05 0.06 0.00 22 6 0.13 -0.02 0.01 -0.02 -0.00 -0.00 0.05 0.05 0.03 23 6 0.03 -0.01 -0.01 -0.06 -0.00 -0.01 0.25 0.03 0.06 24 6 0.05 -0.00 -0.01 -0.04 -0.00 -0.01 0.13 0.02 0.04 25 6 0.01 0.01 -0.02 -0.02 -0.00 -0.00 0.09 0.01 0.04 26 6 -0.12 0.01 -0.04 -0.23 -0.02 -0.05 -0.04 -0.02 0.00 27 6 -0.18 0.01 -0.06 -0.21 -0.02 -0.04 -0.11 -0.04 -0.01 28 6 -0.11 0.02 -0.06 0.03 0.00 0.01 -0.05 -0.04 0.02 29 6 0.02 0.02 -0.04 0.25 0.03 0.06 0.10 -0.01 0.07 30 6 0.08 0.02 -0.02 0.22 0.02 0.05 0.17 0.01 0.08 31 6 -0.17 0.03 -0.08 0.06 0.01 0.02 -0.14 -0.07 0.01 32 1 -0.14 0.02 -0.13 0.02 0.06 0.02 -0.09 -0.19 -0.03 33 1 0.03 -0.01 -0.12 0.06 0.04 0.01 -0.13 -0.05 0.09 34 1 -0.05 -0.00 0.12 0.04 -0.03 -0.01 -0.01 0.05 -0.04 35 1 -0.13 0.02 0.25 -0.03 -0.06 -0.02 0.09 0.04 -0.15 36 1 0.19 -0.03 0.02 -0.01 -0.00 0.00 -0.12 0.06 -0.02 37 1 -0.01 -0.00 -0.01 -0.07 -0.00 -0.02 0.36 0.02 0.08 38 1 -0.18 -0.00 -0.04 -0.42 -0.04 -0.09 -0.10 -0.03 -0.02 39 1 -0.28 0.01 -0.07 -0.37 -0.04 -0.08 -0.22 -0.07 -0.04 40 1 0.08 0.03 -0.04 0.44 0.04 0.10 0.15 -0.01 0.09 41 1 0.18 0.02 -0.01 0.38 0.04 0.09 0.27 0.03 0.11 42 1 0.10 -0.02 -0.08 -0.02 0.03 0.01 -0.05 0.01 -0.05 43 1 0.13 -0.02 -0.11 0.01 0.04 0.01 -0.07 0.03 0.01 4 5 6 A A A Frequencies -- 28.7583 40.3350 43.1057 Red. masses -- 7.3348 7.1047 9.6519 Frc consts -- 0.0036 0.0068 0.0106 IR Inten -- 0.9801 2.1748 4.1030 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.06 -0.09 0.01 -0.02 0.09 -0.13 0.02 2 9 -0.14 0.02 0.10 0.23 -0.05 -0.10 0.02 0.17 -0.10 3 9 -0.00 0.06 -0.07 -0.09 0.05 0.13 -0.12 -0.02 0.19 4 8 0.04 0.07 -0.02 0.09 0.02 0.03 -0.06 -0.05 -0.09 5 1 0.05 0.04 -0.05 0.10 0.02 -0.03 -0.08 -0.04 -0.03 6 7 0.25 -0.19 0.20 -0.09 -0.06 -0.03 0.19 0.02 0.06 7 7 -0.08 -0.13 -0.10 -0.24 -0.04 -0.14 -0.09 -0.01 0.01 8 7 0.06 -0.02 0.03 -0.00 0.01 -0.05 -0.00 -0.01 0.02 9 7 -0.02 0.04 -0.03 0.08 0.01 0.03 -0.03 -0.13 -0.02 10 7 0.04 -0.10 0.02 0.00 -0.01 0.01 0.01 0.27 -0.15 11 6 0.04 -0.23 0.01 -0.29 -0.08 -0.13 0.02 0.01 0.03 12 6 0.25 -0.06 0.21 0.08 -0.00 0.01 0.16 0.00 0.06 13 6 0.01 0.10 -0.01 0.07 0.05 -0.04 -0.06 -0.03 0.01 14 6 0.01 0.07 -0.03 0.08 0.02 0.03 -0.06 -0.05 -0.03 15 6 -0.02 0.05 -0.02 0.05 0.02 0.05 -0.05 0.01 0.01 16 6 -0.05 0.04 0.03 0.14 -0.01 -0.02 -0.01 0.06 -0.07 17 6 -0.10 0.03 0.06 0.13 -0.02 -0.02 -0.02 0.11 -0.02 18 6 -0.11 0.03 0.05 0.03 -0.02 0.04 -0.07 0.12 0.11 19 6 -0.07 0.04 0.00 -0.06 0.00 0.10 -0.11 0.07 0.19 20 6 -0.03 0.05 -0.03 -0.03 0.02 0.10 -0.09 0.02 0.13 21 6 -0.00 0.07 -0.03 0.12 0.01 0.04 -0.07 -0.11 -0.01 22 6 -0.01 0.06 -0.04 0.06 0.01 0.02 -0.02 -0.14 -0.01 23 6 -0.02 0.03 -0.06 -0.12 0.01 -0.03 0.11 -0.12 0.03 24 6 -0.02 0.03 -0.04 -0.02 0.01 0.00 0.04 -0.12 0.00 25 6 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.03 -0.07 -0.02 26 6 -0.00 -0.02 -0.05 0.01 0.01 0.01 -0.00 -0.01 0.03 27 6 0.01 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.07 -0.00 28 6 0.01 -0.05 -0.01 -0.01 -0.00 0.01 0.02 0.08 -0.08 29 6 -0.00 -0.03 0.01 -0.03 -0.00 0.00 0.04 0.02 -0.12 30 6 -0.01 0.00 -0.00 -0.04 0.00 0.00 0.05 -0.05 -0.09 31 6 0.03 -0.08 0.01 -0.00 -0.01 0.01 0.01 0.17 -0.11 32 1 -0.02 -0.33 -0.06 -0.46 -0.13 -0.19 -0.01 0.01 0.03 33 1 0.39 0.00 0.33 0.26 0.03 0.09 0.27 0.01 0.07 34 1 -0.05 0.04 0.03 0.22 -0.01 -0.07 0.03 0.06 -0.15 35 1 -0.15 0.02 0.08 0.02 -0.04 0.03 -0.08 0.15 0.15 36 1 -0.00 0.07 -0.02 0.17 0.01 0.06 -0.12 -0.11 0.01 37 1 -0.02 0.03 -0.07 -0.22 0.01 -0.05 0.18 -0.12 0.06 38 1 -0.00 -0.01 -0.07 0.04 0.01 0.01 -0.02 -0.02 0.08 39 1 0.02 -0.06 -0.05 0.04 0.00 0.01 -0.03 0.11 0.03 40 1 -0.00 -0.03 0.03 -0.05 -0.00 0.00 0.06 0.03 -0.18 41 1 -0.02 0.02 0.01 -0.06 0.00 0.00 0.07 -0.10 -0.13 42 1 -0.03 0.12 -0.10 0.05 0.06 -0.09 -0.08 -0.03 0.04 43 1 0.02 0.18 0.05 0.12 0.09 -0.05 -0.07 -0.04 0.02 7 8 9 A A A Frequencies -- 56.8216 60.8930 84.2309 Red. masses -- 6.6876 9.2499 7.8951 Frc consts -- 0.0127 0.0202 0.0330 IR Inten -- 0.2716 0.6393 0.4861 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.02 -0.05 0.21 0.01 0.02 -0.05 -0.04 -0.09 2 9 0.05 -0.03 -0.04 0.05 -0.02 0.02 -0.03 -0.07 0.10 3 9 -0.14 0.05 0.08 -0.03 0.06 0.05 -0.02 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 0.01 0.03 -0.05 0.08 0.03 0.05 0.12 0.04 -0.03 6 7 -0.04 -0.09 -0.00 -0.18 -0.10 -0.00 -0.20 -0.05 0.12 7 7 0.29 -0.04 0.02 0.15 -0.04 -0.01 0.05 0.03 0.04 8 7 0.01 -0.03 -0.03 0.02 -0.01 -0.00 0.02 0.09 0.10 9 7 0.11 0.02 0.01 -0.14 -0.00 -0.04 0.02 -0.10 0.04 10 7 -0.13 -0.03 -0.04 0.36 0.04 0.06 -0.05 0.23 -0.17 11 6 0.25 -0.08 0.03 0.03 -0.10 -0.01 -0.08 -0.06 0.06 12 6 -0.17 -0.06 -0.04 -0.18 -0.04 0.00 -0.14 0.05 0.15 13 6 0.01 0.02 -0.04 0.05 0.06 -0.01 0.01 0.17 0.07 14 6 0.02 0.02 -0.02 0.06 0.05 0.01 0.02 0.10 0.05 15 6 -0.00 0.02 0.00 0.04 0.03 0.02 0.01 0.07 0.03 16 6 0.05 -0.00 -0.04 0.06 0.01 0.01 -0.01 0.03 0.08 17 6 -0.02 -0.01 0.01 0.02 0.00 0.04 0.01 -0.02 0.02 18 6 -0.15 -0.01 0.11 -0.05 0.00 0.08 0.08 -0.02 -0.11 19 6 -0.20 0.01 0.14 -0.07 0.02 0.08 0.09 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.02 0.04 0.05 0.03 0.06 -0.05 21 6 0.06 0.02 -0.00 0.02 0.04 0.01 -0.02 0.04 0.05 22 6 0.04 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 23 6 -0.06 0.02 -0.04 0.08 -0.01 -0.02 -0.03 -0.12 -0.07 24 6 0.05 0.02 -0.01 -0.11 -0.01 -0.05 0.02 -0.14 -0.00 25 6 0.08 0.02 -0.00 -0.20 -0.03 -0.07 0.05 -0.14 0.00 26 6 0.09 0.01 -0.00 -0.21 -0.03 -0.07 0.05 -0.10 0.04 27 6 0.06 0.00 -0.01 -0.14 -0.02 -0.05 0.05 -0.04 0.02 28 6 0.03 0.00 -0.01 -0.07 -0.01 -0.04 0.05 -0.03 -0.05 29 6 0.05 0.01 0.00 -0.14 -0.02 -0.05 0.07 -0.07 -0.08 30 6 0.07 0.02 0.00 -0.21 -0.03 -0.07 0.07 -0.13 -0.05 31 6 -0.05 -0.02 -0.02 0.14 0.01 0.01 0.00 0.08 -0.10 32 1 0.43 -0.09 0.06 0.10 -0.14 -0.02 -0.10 -0.13 0.02 33 1 -0.41 -0.06 -0.07 -0.32 -0.03 0.01 -0.20 0.09 0.20 34 1 0.15 -0.00 -0.11 0.11 0.01 -0.01 -0.05 0.03 0.15 35 1 -0.21 -0.03 0.15 -0.09 -0.01 0.11 0.12 -0.05 -0.17 36 1 0.11 0.01 0.01 -0.05 0.04 0.00 -0.03 0.03 0.11 37 1 -0.14 0.02 -0.06 0.15 -0.02 -0.01 -0.05 -0.14 -0.11 38 1 0.11 0.02 -0.01 -0.24 -0.03 -0.07 0.05 -0.10 0.08 39 1 0.06 -0.00 -0.01 -0.12 -0.01 -0.05 0.04 -0.00 0.05 40 1 0.03 0.01 0.00 -0.10 -0.01 -0.05 0.07 -0.06 -0.12 41 1 0.08 0.02 0.01 -0.22 -0.03 -0.07 0.07 -0.17 -0.08 42 1 0.01 0.03 -0.09 0.04 0.07 -0.07 -0.04 0.20 0.00 43 1 0.02 0.06 -0.01 0.07 0.11 0.01 0.04 0.25 0.12 10 11 12 A A A Frequencies -- 103.4815 125.1294 138.3551 Red. masses -- 6.8519 7.8260 9.3888 Frc consts -- 0.0432 0.0722 0.1059 IR Inten -- 3.7550 0.9521 3.4586 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 0.01 -0.07 0.06 -0.02 -0.00 -0.04 2 9 -0.05 -0.00 0.02 -0.08 0.05 0.06 -0.15 0.01 0.09 3 9 -0.13 0.04 0.09 -0.11 -0.05 0.20 -0.19 -0.02 0.20 4 8 -0.03 0.02 0.00 0.20 -0.04 -0.07 -0.06 -0.03 -0.00 5 1 -0.04 0.02 0.09 0.23 -0.15 -0.07 -0.06 0.00 -0.05 6 7 0.18 -0.02 -0.05 -0.05 -0.05 0.01 -0.11 0.04 0.06 7 7 0.01 -0.01 -0.15 0.07 0.02 -0.11 -0.01 0.01 0.18 8 7 -0.11 0.01 -0.15 0.02 0.08 -0.05 0.10 -0.03 0.16 9 7 0.18 -0.03 0.10 -0.22 -0.02 -0.10 0.26 0.02 -0.00 10 7 0.10 0.08 0.04 -0.14 -0.20 0.05 0.16 -0.24 0.03 11 6 0.18 -0.03 -0.09 0.03 -0.06 -0.06 -0.12 0.05 0.12 12 6 0.01 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 0.13 14 6 -0.03 0.02 0.01 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 15 6 -0.09 0.03 0.06 -0.02 -0.03 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 0.02 0.01 0.01 -0.01 -0.00 -0.02 18 6 0.13 0.00 -0.17 0.15 0.01 -0.07 0.09 -0.01 -0.09 19 6 0.11 0.01 -0.15 0.13 -0.00 -0.04 0.07 -0.01 -0.06 20 6 -0.04 0.03 -0.00 0.00 -0.03 0.05 -0.02 -0.03 0.00 21 6 0.11 -0.01 0.07 -0.06 -0.09 -0.03 0.05 -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 -0.02 -0.04 0.05 -0.03 0.08 -0.03 0.07 0.07 -0.07 26 6 -0.06 -0.03 0.05 0.03 0.08 -0.02 0.00 0.07 -0.10 27 6 -0.09 -0.02 0.04 0.10 0.09 -0.01 -0.09 0.07 -0.13 28 6 -0.08 -0.01 0.03 0.11 0.08 0.01 -0.10 0.07 -0.14 29 6 -0.09 -0.03 0.02 0.10 0.09 0.01 -0.08 0.07 -0.14 30 6 -0.06 -0.04 0.03 0.03 0.08 -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 -0.22 0.08 0.11 33 1 -0.05 0.02 -0.07 -0.10 0.08 0.07 0.07 -0.04 0.06 34 1 -0.18 0.03 0.15 -0.12 -0.01 0.07 -0.01 -0.02 -0.04 35 1 0.26 0.00 -0.30 0.23 0.03 -0.15 0.15 -0.00 -0.15 36 1 0.17 -0.02 0.09 -0.13 -0.09 -0.02 0.08 -0.02 -0.02 37 1 -0.17 -0.03 -0.01 0.06 0.03 0.11 -0.09 0.04 -0.05 38 1 -0.05 -0.03 0.07 0.00 0.08 -0.02 0.03 0.07 -0.09 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 -0.06 -0.04 0.02 0.01 0.09 -0.01 0.04 0.06 -0.12 42 1 -0.08 0.06 -0.20 -0.10 0.19 -0.15 0.03 -0.09 0.20 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 -- 149.4542 163.6171 171.7195 Red. masses -- 8.3732 9.0346 9.2377 Frc consts -- 0.1102 0.1425 0.1605 IR Inten -- 11.5434 17.6858 0.5166 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.12 -0.04 0.01 0.08 -0.09 2 9 -0.01 -0.10 0.17 -0.13 0.14 -0.07 0.15 0.02 -0.11 3 9 -0.14 0.07 0.20 -0.05 -0.24 0.15 0.14 -0.20 0.02 4 8 -0.16 0.03 0.12 0.15 -0.07 0.04 -0.01 -0.00 0.24 5 1 -0.19 0.13 0.14 0.21 -0.17 -0.21 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 -0.06 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 -0.03 9 7 -0.19 0.07 -0.04 0.02 0.12 -0.01 0.01 0.03 0.02 10 7 -0.10 0.10 -0.13 0.05 0.32 -0.07 0.04 -0.16 -0.06 11 6 0.02 0.05 0.01 -0.03 -0.02 -0.02 0.08 -0.00 0.04 12 6 0.05 -0.08 -0.11 0.01 0.03 0.04 -0.10 0.05 0.05 13 6 0.01 -0.19 0.01 0.02 0.07 -0.00 -0.11 0.09 -0.02 14 6 0.00 0.01 0.05 0.02 -0.05 -0.04 -0.06 0.01 0.09 15 6 0.04 0.03 0.06 -0.01 -0.15 -0.08 -0.15 -0.08 0.16 16 6 0.07 -0.00 0.07 -0.03 -0.09 -0.11 -0.19 -0.07 0.19 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.05 -0.02 -0.03 0.08 18 6 0.11 -0.04 -0.03 0.06 0.01 0.01 0.06 -0.02 0.08 19 6 0.07 0.00 -0.02 0.05 -0.04 0.05 0.05 -0.03 0.11 20 6 0.00 0.03 0.06 -0.01 -0.15 0.01 -0.02 -0.10 0.11 21 6 0.01 0.10 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 0.02 0.04 -0.09 0.06 0.10 -0.03 0.04 0.00 -0.08 24 6 -0.11 0.02 -0.07 0.06 0.10 -0.01 0.03 -0.01 -0.03 25 6 -0.06 -0.02 -0.05 0.05 0.01 0.03 0.03 -0.01 -0.06 26 6 0.01 -0.05 -0.06 0.03 -0.06 -0.03 0.02 0.00 -0.06 27 6 0.10 -0.07 -0.03 -0.04 -0.16 -0.00 0.01 0.04 -0.09 28 6 0.12 -0.07 -0.01 -0.07 -0.18 0.08 0.01 0.05 -0.14 29 6 0.09 -0.05 0.01 -0.07 -0.12 0.13 0.02 0.04 -0.14 30 6 0.00 -0.03 -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 0.04 0.02 -0.00 -0.12 32 1 0.03 0.13 0.05 -0.06 -0.05 -0.04 0.19 -0.03 0.05 33 1 0.09 -0.14 -0.18 0.00 0.05 0.06 -0.16 0.07 0.08 34 1 0.08 -0.00 0.10 -0.09 -0.09 -0.15 -0.26 -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 0.02 0.09 0.04 37 1 0.10 0.02 -0.10 0.07 0.10 -0.04 0.06 -0.02 -0.10 38 1 -0.01 -0.05 -0.09 0.06 -0.05 -0.09 0.02 0.00 -0.05 39 1 0.13 -0.08 -0.03 -0.04 -0.23 -0.05 -0.01 0.07 -0.06 40 1 0.11 -0.05 0.04 -0.10 -0.13 0.20 0.02 0.04 -0.16 41 1 -0.03 -0.02 -0.01 -0.01 0.05 0.16 0.05 -0.04 -0.15 42 1 0.15 -0.23 0.07 -0.06 0.09 -0.03 -0.15 0.10 -0.08 43 1 -0.05 -0.30 -0.04 0.04 0.13 0.03 -0.02 0.15 -0.03 16 17 18 A A A Frequencies -- 186.7749 219.4922 235.3808 Red. masses -- 7.4531 7.1102 6.8657 Frc consts -- 0.1532 0.2018 0.2241 IR Inten -- 4.2576 10.8164 6.6336 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.06 0.11 -0.00 0.06 -0.10 2 9 0.05 -0.07 0.10 0.14 -0.06 -0.03 0.05 0.04 -0.13 3 9 0.01 0.07 0.04 0.01 0.08 -0.04 -0.07 0.00 -0.03 4 8 0.01 0.01 -0.02 -0.00 -0.04 -0.15 0.08 0.00 -0.03 5 1 0.02 0.01 -0.05 -0.04 -0.05 0.14 0.09 -0.04 -0.03 6 7 0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.00 -0.12 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.04 -0.01 -0.06 0.05 -0.01 0.05 0.25 -0.09 0.05 9 7 -0.15 -0.00 -0.05 0.02 0.05 -0.09 -0.07 -0.01 0.02 10 7 0.18 -0.01 0.06 0.04 0.12 -0.14 -0.01 -0.04 0.10 11 6 0.03 -0.01 -0.04 -0.03 0.01 0.04 -0.07 0.01 -0.03 12 6 -0.01 -0.01 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.07 13 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.02 0.00 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 0.02 0.04 -0.19 0.05 0.22 -0.26 0.02 0.17 17 6 0.05 -0.02 0.04 -0.05 0.01 0.08 -0.10 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.02 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.05 0.06 -0.10 0.00 0.03 21 6 -0.11 -0.01 -0.03 0.04 -0.10 -0.03 0.07 0.03 0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.07 -0.03 -0.05 0.05 -0.01 23 6 0.28 -0.00 0.08 -0.04 0.09 0.08 0.08 -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 -0.07 0.05 26 6 0.09 0.01 0.04 0.06 0.02 -0.17 -0.02 -0.01 0.11 27 6 -0.14 0.00 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.00 -0.05 -0.01 -0.16 -0.04 -0.02 0.08 0.04 29 6 -0.12 -0.01 -0.04 -0.02 -0.04 0.06 -0.00 0.01 -0.01 30 6 0.10 0.00 0.02 0.01 0.11 0.01 0.01 -0.06 0.02 31 6 -0.11 0.00 -0.02 0.00 -0.14 -0.05 -0.02 0.08 0.05 32 1 0.06 -0.02 -0.04 -0.06 0.02 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.01 -0.05 0.02 -0.01 0.02 0.22 -0.11 -0.11 34 1 0.09 0.02 0.04 -0.24 0.05 0.28 -0.34 0.02 0.22 35 1 0.00 -0.03 0.04 0.11 -0.00 -0.12 0.12 0.01 -0.19 36 1 -0.09 -0.01 -0.01 0.07 -0.10 -0.02 0.14 0.03 -0.02 37 1 0.54 -0.00 0.15 -0.06 0.15 0.14 0.16 -0.07 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.03 -0.02 0.17 39 1 -0.22 0.00 -0.03 0.04 -0.21 -0.20 -0.04 0.10 0.12 40 1 -0.17 -0.01 -0.06 -0.05 -0.07 0.19 0.01 0.03 -0.09 41 1 0.17 -0.00 0.03 0.00 0.19 0.08 0.02 -0.10 -0.01 42 1 0.02 0.00 -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 -- 270.1443 282.1795 287.9642 Red. masses -- 11.5348 6.0886 6.4455 Frc consts -- 0.4960 0.2856 0.3149 IR Inten -- 3.6980 5.0905 3.7398 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.06 0.19 -0.12 -0.02 0.03 -0.07 0.03 -0.04 2 9 -0.13 0.19 -0.12 -0.00 -0.02 0.00 -0.00 0.04 -0.01 3 9 -0.10 0.13 -0.12 0.02 -0.06 0.02 -0.03 0.12 -0.04 4 8 0.15 0.01 0.48 -0.19 0.04 0.06 0.29 -0.08 -0.06 5 1 0.24 -0.06 -0.00 -0.21 0.18 -0.01 0.36 -0.29 -0.24 6 7 0.02 0.01 -0.10 -0.05 -0.03 -0.00 0.07 0.03 0.02 7 7 0.02 -0.05 0.02 0.11 0.05 -0.09 -0.15 -0.06 0.12 8 7 0.05 -0.09 -0.01 0.14 0.10 -0.01 -0.20 -0.12 0.02 9 7 -0.10 -0.01 0.03 0.05 0.00 0.02 0.10 0.02 0.02 10 7 0.07 -0.04 -0.15 -0.11 -0.02 -0.07 -0.10 -0.00 -0.01 11 6 -0.00 0.02 -0.03 -0.02 -0.04 -0.08 0.03 0.05 0.11 12 6 0.06 -0.07 -0.09 0.07 0.07 0.03 -0.10 -0.08 -0.03 13 6 0.10 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.08 0.06 0.13 -0.02 0.01 -0.00 0.04 -0.05 0.01 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 0.01 -0.00 -0.08 0.00 -0.01 -0.01 -0.01 0.02 0.01 17 6 -0.02 0.03 -0.08 -0.00 -0.01 -0.00 0.00 0.02 0.00 18 6 -0.05 0.02 -0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.05 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 0.01 -0.00 21 6 0.05 0.07 0.12 0.06 0.00 0.03 -0.01 -0.04 -0.03 22 6 -0.05 -0.02 0.06 -0.03 -0.01 0.00 0.00 0.01 -0.00 23 6 -0.03 0.00 0.16 0.27 0.01 0.12 0.19 0.02 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 0.02 -0.06 -0.08 0.01 -0.02 -0.02 -0.00 0.00 0.00 28 6 -0.01 -0.06 -0.13 0.19 -0.00 0.01 0.14 0.02 0.04 29 6 0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.00 0.00 0.01 30 6 0.06 0.02 -0.06 -0.17 -0.01 -0.05 -0.14 -0.01 -0.02 31 6 -0.00 -0.07 -0.16 0.17 -0.01 0.01 0.13 0.01 0.04 32 1 -0.04 0.08 -0.01 -0.08 -0.10 -0.12 0.12 0.13 0.17 33 1 0.10 -0.11 -0.14 0.09 0.10 0.09 -0.13 -0.13 -0.11 34 1 -0.02 -0.01 -0.06 0.02 -0.01 -0.03 -0.04 0.02 0.02 35 1 -0.06 0.01 -0.05 0.00 -0.00 0.00 0.01 0.01 -0.02 36 1 0.02 0.06 0.20 0.19 -0.01 0.10 0.02 -0.04 -0.07 37 1 0.00 0.04 0.21 0.46 0.02 0.18 0.28 0.01 0.04 38 1 0.09 -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 -0.00 0.00 0.01 41 1 0.09 -0.01 -0.07 -0.26 -0.02 -0.07 -0.22 -0.01 -0.04 42 1 0.16 -0.02 -0.07 -0.03 0.03 0.06 0.02 -0.02 -0.09 43 1 0.11 0.00 0.02 0.01 0.02 -0.03 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 307.7434 341.3429 355.4414 Red. masses -- 9.9169 8.1376 4.4099 Frc consts -- 0.5534 0.5586 0.3283 IR Inten -- 10.5889 28.7475 18.8582 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 0.03 -0.02 -0.06 0.15 -0.05 -0.07 0.05 -0.05 3 9 -0.02 0.03 -0.02 -0.06 0.31 -0.10 0.00 -0.10 -0.01 4 8 -0.06 0.01 0.33 -0.11 -0.27 0.02 -0.01 0.12 -0.16 5 1 0.02 0.07 -0.27 -0.13 -0.19 0.05 -0.09 0.22 0.18 6 7 0.01 0.01 0.03 -0.03 -0.02 0.10 0.02 0.01 0.06 7 7 -0.02 0.01 0.01 0.03 0.09 -0.09 -0.07 0.00 0.04 8 7 -0.03 0.01 0.01 0.00 0.15 -0.02 -0.09 -0.00 0.01 9 7 0.04 -0.12 -0.19 -0.06 0.05 -0.01 -0.12 -0.01 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.01 0.02 0.03 0.00 0.00 11 6 0.00 0.01 0.02 0.01 -0.04 -0.02 0.01 0.01 0.06 12 6 -0.02 0.01 0.02 -0.04 0.12 0.10 -0.07 0.00 0.04 13 6 0.01 0.00 0.00 -0.04 -0.09 0.01 0.06 -0.01 0.02 14 6 0.02 0.03 0.02 0.01 -0.26 0.02 0.09 0.07 0.03 15 6 0.01 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 0.00 0.02 0.02 -0.06 0.03 0.03 -0.04 -0.02 17 6 -0.01 0.01 0.01 0.03 -0.05 0.01 0.00 -0.04 -0.03 18 6 0.00 0.00 -0.00 0.05 -0.07 0.03 0.00 -0.04 -0.03 19 6 -0.01 0.02 -0.01 0.03 -0.13 0.04 -0.04 -0.02 -0.02 20 6 -0.01 0.00 -0.02 0.06 -0.05 0.07 -0.05 -0.02 -0.00 21 6 0.08 0.01 -0.02 0.15 -0.13 -0.02 0.32 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.01 0.00 0.00 23 6 0.08 -0.06 -0.13 0.02 0.02 -0.04 0.08 -0.01 0.03 24 6 0.03 -0.02 -0.13 -0.03 0.01 -0.02 -0.06 -0.01 -0.01 25 6 0.01 0.15 -0.10 -0.00 -0.04 0.01 -0.02 0.01 -0.01 26 6 0.01 0.16 -0.09 0.02 -0.02 0.03 0.03 0.01 -0.00 27 6 0.01 0.03 -0.02 0.00 0.01 0.02 0.02 0.00 -0.00 28 6 -0.04 -0.00 0.17 -0.02 0.01 -0.00 -0.04 -0.01 -0.01 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.01 0.01 30 6 -0.03 0.14 0.09 0.02 -0.03 0.00 0.03 0.02 0.01 31 6 -0.05 -0.03 0.22 -0.03 0.02 -0.01 -0.05 -0.01 -0.01 32 1 0.02 0.01 0.03 0.03 -0.15 -0.07 0.06 0.02 0.08 33 1 -0.02 0.01 0.03 -0.07 0.19 0.21 -0.10 0.00 0.03 34 1 -0.04 -0.00 0.01 0.02 -0.06 0.04 0.08 -0.04 -0.03 35 1 0.02 -0.01 -0.03 0.06 -0.05 0.03 0.02 -0.06 -0.06 36 1 0.12 -0.01 0.13 0.39 -0.12 -0.13 0.66 -0.02 0.22 37 1 0.13 -0.05 -0.09 0.08 0.01 -0.04 0.24 -0.01 0.06 38 1 0.02 0.17 -0.13 0.03 -0.02 0.05 0.05 0.01 -0.01 39 1 0.05 -0.09 -0.13 0.01 0.03 0.04 0.04 -0.00 -0.00 40 1 -0.05 0.02 0.22 0.02 -0.00 -0.04 0.03 0.01 0.02 41 1 -0.06 0.28 0.20 0.05 -0.05 -0.01 0.06 0.02 0.02 42 1 0.02 0.00 0.00 -0.20 -0.07 0.20 0.16 -0.04 0.05 43 1 0.02 0.00 -0.00 0.08 -0.11 -0.10 0.04 -0.10 -0.04 25 26 27 A A A Frequencies -- 375.2224 384.5140 396.6849 Red. masses -- 7.4887 3.5726 2.1006 Frc consts -- 0.6212 0.3112 0.1948 IR Inten -- 9.5852 33.2092 2.6960 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 -0.17 -0.07 0.14 -0.07 0.01 -0.04 0.01 3 9 -0.08 0.03 0.18 0.01 0.08 -0.00 0.02 0.02 0.01 4 8 -0.00 0.03 -0.00 -0.04 0.10 -0.08 -0.05 -0.05 0.02 5 1 -0.02 0.06 0.04 -0.16 0.14 0.64 -0.03 -0.03 -0.14 6 7 0.01 -0.00 0.03 0.00 0.01 -0.04 -0.01 0.02 -0.04 7 7 -0.03 0.01 -0.02 0.01 -0.03 0.03 0.01 -0.04 0.07 8 7 -0.04 0.02 -0.01 0.02 -0.05 0.01 0.03 -0.07 0.03 9 7 -0.01 0.00 -0.00 0.04 -0.02 -0.00 -0.03 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 11 6 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 0.03 12 6 -0.03 0.02 0.02 0.03 -0.04 -0.04 0.03 -0.05 -0.03 13 6 0.04 -0.04 0.02 -0.01 0.09 -0.02 -0.09 0.15 -0.06 14 6 0.03 0.02 -0.00 -0.01 0.07 0.01 -0.03 -0.05 -0.01 15 6 0.12 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 -0.02 0.14 0.05 -0.14 0.04 -0.02 0.02 -0.01 18 6 -0.24 -0.03 0.22 0.06 -0.15 0.08 -0.03 0.02 0.03 19 6 0.24 -0.05 -0.23 0.03 -0.10 0.02 0.05 -0.01 -0.02 20 6 0.27 -0.01 -0.22 0.03 -0.02 0.06 0.03 -0.01 -0.01 21 6 0.03 0.01 -0.00 -0.11 0.05 -0.01 0.09 -0.04 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.02 0.01 0.00 24 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.03 0.00 -0.01 25 6 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.00 26 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.02 -0.00 -0.02 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 29 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.02 -0.00 0.00 31 6 -0.00 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 32 1 0.03 -0.02 0.00 -0.03 0.05 0.01 -0.06 0.09 0.05 33 1 -0.04 0.03 0.03 0.04 -0.07 -0.08 0.06 -0.09 -0.08 34 1 -0.08 0.00 0.09 0.13 -0.14 0.15 0.03 0.02 -0.08 35 1 -0.42 0.02 0.44 0.02 -0.19 0.09 -0.05 0.06 0.07 36 1 0.03 0.01 0.01 -0.27 0.06 -0.01 0.23 -0.04 0.03 37 1 0.01 0.01 0.02 -0.07 -0.02 -0.02 0.08 0.00 0.01 38 1 -0.00 -0.01 0.02 -0.02 0.02 -0.04 0.01 -0.01 0.01 39 1 0.00 0.01 0.01 -0.03 -0.02 -0.03 0.04 0.01 0.02 40 1 0.00 -0.00 -0.01 -0.03 0.00 0.02 0.02 0.00 -0.00 41 1 0.01 -0.02 -0.00 -0.05 0.03 0.00 0.04 -0.01 0.01 42 1 0.13 -0.07 0.11 -0.10 0.13 -0.20 -0.40 0.28 -0.42 43 1 0.01 -0.15 -0.05 0.04 0.25 0.08 0.11 0.56 0.15 28 29 30 A A A Frequencies -- 405.9044 441.5656 447.9793 Red. masses -- 2.8740 5.7324 7.9036 Frc consts -- 0.2790 0.6585 0.9345 IR Inten -- 0.2279 41.5013 264.3776 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.02 0.01 2 9 0.00 -0.00 0.00 -0.06 -0.05 -0.05 -0.19 -0.21 -0.17 3 9 0.00 -0.00 0.00 0.06 0.05 0.04 0.23 0.11 0.19 4 8 -0.00 -0.00 0.00 0.05 -0.01 -0.06 0.06 0.00 0.06 5 1 -0.00 0.00 -0.01 0.12 -0.09 -0.39 -0.01 -0.07 0.58 6 7 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.01 7 7 -0.00 -0.00 0.00 0.04 -0.00 -0.03 -0.00 0.01 0.01 8 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.00 0.01 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.11 0.18 -0.02 0.03 -0.07 10 7 0.00 0.00 0.00 0.06 0.03 -0.06 -0.04 -0.00 0.02 11 6 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.00 0.01 12 6 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.01 0.01 13 6 -0.00 0.00 -0.00 -0.03 -0.03 0.03 -0.00 -0.02 -0.00 14 6 0.00 -0.00 0.00 -0.06 0.00 0.06 0.01 0.01 0.01 15 6 -0.00 0.00 -0.00 -0.06 0.02 0.06 -0.04 0.09 -0.01 16 6 0.00 0.00 -0.00 0.02 0.04 -0.06 -0.08 0.14 -0.09 17 6 -0.00 0.00 -0.00 -0.04 -0.02 -0.06 -0.13 -0.03 -0.24 18 6 -0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.09 19 6 0.00 0.00 -0.00 0.05 -0.07 -0.02 -0.02 -0.15 0.12 20 6 0.00 -0.00 -0.00 0.02 0.01 0.07 0.10 0.09 0.19 21 6 0.01 -0.00 0.00 -0.08 -0.01 0.11 0.05 0.02 -0.02 22 6 -0.00 -0.00 -0.00 0.01 0.00 0.14 -0.02 0.00 -0.05 23 6 0.00 0.00 0.00 0.08 -0.16 0.01 -0.04 0.05 -0.00 24 6 0.00 0.00 0.00 -0.06 -0.15 0.10 0.03 0.03 -0.04 25 6 -0.01 -0.00 -0.00 -0.14 0.13 -0.02 0.09 -0.03 0.00 26 6 0.20 0.02 0.04 0.01 0.11 -0.07 -0.00 -0.02 0.01 27 6 -0.20 -0.02 -0.04 0.09 0.01 -0.04 -0.05 -0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.03 0.01 0.02 29 6 0.20 0.02 0.05 0.05 0.09 0.07 -0.04 -0.03 -0.03 30 6 -0.20 -0.02 -0.05 -0.01 0.18 0.01 0.01 -0.05 -0.01 31 6 -0.00 0.00 -0.00 -0.10 -0.14 -0.04 0.07 0.04 0.03 32 1 -0.00 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 0.01 33 1 0.00 -0.00 -0.00 0.05 0.01 -0.01 -0.01 0.01 0.02 34 1 -0.00 0.00 -0.01 0.08 0.04 -0.10 -0.04 0.13 0.10 35 1 -0.00 0.01 0.00 -0.04 0.06 0.07 0.08 0.23 -0.00 36 1 0.03 -0.00 0.00 -0.12 -0.00 0.08 0.07 0.01 0.00 37 1 -0.02 0.00 -0.00 0.16 -0.26 -0.11 -0.07 0.07 0.03 38 1 0.46 0.05 0.10 0.11 0.14 -0.17 -0.06 -0.03 0.03 39 1 -0.42 -0.04 -0.09 0.20 -0.02 -0.05 -0.12 -0.01 -0.01 40 1 0.45 0.05 0.10 0.13 0.08 0.21 -0.11 -0.03 -0.08 41 1 -0.43 -0.05 -0.10 0.06 0.22 0.06 -0.04 -0.06 -0.02 42 1 -0.01 0.01 -0.02 0.06 -0.07 0.12 0.05 -0.05 0.05 43 1 0.01 0.02 0.00 -0.09 -0.14 -0.02 -0.05 -0.09 -0.02 31 32 33 A A A Frequencies -- 459.4848 463.7241 485.1016 Red. masses -- 5.1879 1.3849 5.1189 Frc consts -- 0.6453 0.1755 0.7097 IR Inten -- 4.7006 28.3655 9.1980 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.03 -0.04 -0.02 0.01 -0.02 0.01 0.02 -0.01 2 9 0.02 0.00 0.03 0.02 -0.01 0.03 0.01 -0.02 -0.01 3 9 -0.04 -0.04 -0.03 -0.02 -0.03 -0.01 -0.03 0.03 0.02 4 8 0.01 -0.05 -0.02 0.04 -0.04 0.02 -0.08 0.02 -0.03 5 1 -0.04 -0.05 0.32 -0.10 -0.09 0.95 -0.08 0.16 -0.21 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 7 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 7 -0.09 -0.06 0.06 0.01 -0.01 0.01 -0.03 -0.05 0.06 10 7 -0.10 0.00 -0.06 0.02 0.01 0.01 -0.00 -0.00 -0.05 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.00 14 6 0.01 -0.04 0.06 0.01 -0.03 0.01 0.06 -0.01 -0.01 15 6 -0.04 -0.01 0.05 0.01 -0.01 -0.03 0.24 -0.06 -0.20 16 6 0.05 0.03 -0.05 -0.01 0.02 -0.01 -0.16 0.01 0.11 17 6 0.01 0.05 -0.00 0.02 0.04 -0.02 -0.00 0.02 -0.02 18 6 -0.07 0.05 0.00 -0.03 0.05 -0.02 0.10 0.02 -0.10 19 6 0.04 0.01 -0.08 -0.02 0.02 -0.00 -0.20 -0.03 0.23 20 6 -0.03 -0.02 -0.02 0.01 -0.00 -0.04 0.17 -0.07 -0.13 21 6 0.06 -0.03 0.08 0.00 0.00 -0.01 -0.01 0.01 0.01 22 6 -0.11 0.00 0.04 0.02 0.01 0.01 -0.01 0.01 0.03 23 6 -0.12 -0.08 -0.04 0.03 -0.02 0.00 -0.02 -0.07 0.01 24 6 0.05 -0.07 0.07 -0.00 -0.02 -0.00 -0.01 -0.06 0.05 25 6 0.25 0.09 0.06 -0.04 0.00 -0.02 0.02 0.04 0.03 26 6 0.02 0.06 -0.03 -0.00 0.01 -0.01 0.01 0.03 0.00 27 6 -0.15 -0.01 -0.06 0.03 0.01 -0.00 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.02 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.16 0.03 -0.01 0.03 0.00 0.01 -0.03 0.03 0.02 30 6 0.01 0.09 0.01 -0.00 0.01 -0.00 -0.00 0.06 0.01 31 6 0.26 -0.04 0.06 -0.05 -0.01 0.00 0.04 -0.05 -0.01 32 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 33 1 0.02 0.00 0.00 0.00 0.01 0.01 -0.04 -0.02 -0.02 34 1 0.07 0.03 -0.08 -0.06 0.02 0.10 -0.49 0.02 0.27 35 1 -0.13 0.06 0.08 -0.06 0.05 0.02 0.22 0.04 -0.21 36 1 0.17 -0.03 0.07 -0.04 0.01 -0.04 -0.03 0.01 -0.01 37 1 -0.18 -0.13 -0.14 0.06 -0.03 -0.01 -0.01 -0.11 -0.05 38 1 -0.11 0.05 -0.11 0.02 0.01 -0.01 -0.00 0.04 -0.04 39 1 -0.37 -0.05 -0.13 0.07 0.00 -0.00 -0.05 -0.00 -0.01 40 1 -0.40 -0.01 -0.00 0.07 0.01 0.02 -0.07 0.02 0.05 41 1 -0.16 0.09 -0.01 0.02 0.02 0.01 -0.02 0.06 0.01 42 1 -0.07 0.01 -0.02 -0.06 0.01 -0.02 -0.06 0.11 -0.14 43 1 0.05 0.05 0.00 0.02 0.03 0.00 0.18 0.20 0.04 34 35 36 A A A Frequencies -- 535.3929 540.5893 554.5763 Red. masses -- 6.2551 7.8391 6.0201 Frc consts -- 1.0564 1.3497 1.0909 IR Inten -- 745.0408 66.5914 5.1811 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.02 0.14 0.12 -0.07 -0.04 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.02 0.02 -0.00 0.05 3 9 0.10 -0.05 0.10 0.04 -0.03 0.05 -0.03 0.05 -0.01 4 8 0.05 -0.10 0.06 0.02 -0.05 0.02 0.07 0.04 -0.02 5 1 0.08 -0.27 0.11 0.07 -0.14 -0.21 0.13 -0.19 -0.06 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.05 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.00 -0.06 0.04 -0.14 0.02 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.11 0.24 -0.08 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.06 -0.01 -0.01 -0.18 -0.04 -0.03 14 6 -0.08 -0.03 -0.07 -0.05 -0.02 -0.02 -0.15 0.06 -0.05 15 6 0.00 0.17 -0.09 0.01 0.09 -0.05 -0.06 -0.04 -0.02 16 6 0.04 -0.07 0.08 0.02 -0.03 0.06 -0.04 -0.05 -0.01 17 6 0.05 -0.15 0.03 0.05 -0.08 0.00 0.10 -0.00 -0.06 18 6 0.03 -0.15 0.02 0.02 -0.09 0.01 0.03 0.00 0.07 19 6 -0.14 0.29 -0.05 -0.09 0.14 -0.02 0.01 -0.01 0.07 20 6 -0.02 0.23 -0.12 0.02 0.12 -0.09 0.09 -0.04 -0.05 21 6 0.04 -0.07 -0.02 0.02 -0.04 0.01 0.03 0.09 0.02 22 6 -0.03 -0.02 -0.01 -0.04 0.01 0.03 0.34 0.04 0.08 23 6 0.00 0.02 -0.04 -0.02 -0.13 0.05 0.10 0.00 0.02 24 6 -0.03 0.03 0.04 0.00 -0.12 -0.05 -0.15 0.01 -0.04 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 0.10 0.00 0.02 27 6 -0.02 -0.02 0.09 0.03 0.05 -0.20 -0.08 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.06 -0.11 -0.01 -0.02 29 6 -0.02 0.07 0.06 0.03 -0.10 -0.12 -0.07 -0.02 -0.02 30 6 -0.02 0.06 0.08 0.05 -0.09 -0.15 0.09 -0.00 0.02 31 6 0.04 -0.03 -0.11 -0.04 -0.00 0.26 0.23 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 0.05 0.01 0.02 0.03 0.00 0.01 0.09 0.01 0.02 34 1 0.13 -0.08 0.31 0.02 -0.04 0.18 -0.21 -0.04 0.09 35 1 -0.01 -0.39 -0.12 -0.04 -0.22 -0.04 -0.07 0.01 0.18 36 1 0.25 -0.08 0.00 0.17 -0.04 0.03 -0.13 0.10 -0.02 37 1 0.07 0.00 -0.04 0.02 -0.18 -0.00 0.22 0.02 0.08 38 1 -0.01 -0.00 0.06 0.05 0.02 -0.15 0.25 0.02 0.05 39 1 -0.05 0.05 0.14 0.06 -0.08 -0.31 -0.01 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.05 -0.07 -0.28 0.01 -0.01 -0.01 41 1 -0.02 0.04 0.05 0.04 -0.05 -0.12 0.23 0.02 0.05 42 1 -0.14 -0.03 0.01 -0.07 -0.01 0.00 -0.02 -0.11 0.13 43 1 -0.13 -0.03 -0.01 -0.07 -0.01 -0.00 -0.36 -0.21 -0.03 37 38 39 A A A Frequencies -- 560.7391 575.2508 579.9987 Red. masses -- 3.7984 6.8921 3.7599 Frc consts -- 0.7037 1.3437 0.7452 IR Inten -- 70.7652 23.1683 65.4470 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.05 0.00 0.01 0.04 -0.01 0.03 -0.00 -0.00 2 9 -0.01 0.00 0.05 -0.01 0.02 -0.00 -0.01 0.01 0.00 3 9 -0.04 0.02 0.00 0.00 -0.02 0.01 -0.00 -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 -0.11 -0.11 -0.02 0.04 -0.04 -0.03 0.06 -0.02 6 7 -0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.04 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -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 0.06 0.03 0.01 0.04 -0.03 0.01 0.12 0.02 0.01 10 7 0.04 0.00 0.01 -0.03 -0.13 0.06 -0.08 0.01 -0.04 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 12 6 0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 13 6 -0.12 -0.03 -0.01 0.04 0.01 0.02 0.06 0.01 0.02 14 6 -0.09 0.05 0.01 0.03 -0.01 0.04 0.04 -0.01 0.04 15 6 -0.07 -0.02 0.04 0.01 0.02 0.04 -0.01 0.01 0.05 16 6 -0.06 -0.01 0.02 0.00 0.03 0.03 -0.01 0.03 0.03 17 6 0.20 0.00 -0.17 0.05 -0.00 -0.04 0.07 0.00 -0.07 18 6 -0.02 0.01 0.06 -0.04 -0.01 -0.02 -0.04 -0.00 -0.01 19 6 -0.01 -0.04 0.05 -0.03 -0.02 -0.02 -0.01 -0.03 -0.03 20 6 0.12 -0.05 -0.09 0.01 0.01 -0.02 0.01 0.01 -0.01 21 6 0.05 0.05 0.06 -0.03 -0.05 0.02 -0.02 -0.03 -0.00 22 6 -0.18 0.02 -0.04 -0.04 -0.05 0.01 -0.17 -0.02 -0.04 23 6 -0.05 0.03 -0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 24 6 0.06 0.02 0.01 0.00 -0.02 0.00 0.02 0.02 -0.00 25 6 0.03 0.00 0.00 -0.05 0.11 -0.07 -0.17 -0.04 -0.02 26 6 -0.04 -0.01 -0.01 0.01 0.11 -0.03 0.04 -0.02 0.02 27 6 0.04 -0.00 0.01 -0.01 -0.20 0.10 -0.01 0.04 -0.02 28 6 0.07 0.01 0.02 -0.06 -0.16 0.05 -0.21 0.01 -0.06 29 6 0.03 -0.00 0.01 0.01 -0.24 0.04 -0.02 0.05 -0.01 30 6 -0.04 -0.01 -0.01 0.02 0.09 -0.06 0.05 -0.02 0.03 31 6 -0.12 0.00 -0.03 0.06 0.51 -0.15 0.23 -0.07 0.08 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.00 0.22 -0.05 0.03 0.08 -0.09 0.03 0.09 35 1 -0.31 0.02 0.38 -0.12 -0.03 0.05 -0.17 -0.01 0.11 36 1 0.36 0.03 0.15 -0.04 -0.05 0.05 0.11 -0.04 0.04 37 1 -0.06 0.05 0.01 -0.00 -0.05 -0.03 -0.04 0.05 0.01 38 1 -0.15 -0.02 -0.03 0.17 0.15 -0.20 0.42 0.01 0.15 39 1 -0.03 -0.01 -0.01 0.14 -0.33 0.01 0.35 0.11 0.09 40 1 -0.04 -0.01 -0.01 0.07 -0.26 0.23 0.34 0.09 0.04 41 1 -0.14 -0.02 -0.03 0.09 0.25 0.09 0.43 -0.01 0.09 42 1 0.00 -0.07 0.09 0.01 0.03 -0.02 0.02 0.03 -0.02 43 1 -0.23 -0.14 -0.02 0.09 0.05 0.02 0.11 0.05 0.01 40 41 42 A A A Frequencies -- 588.8063 603.3031 630.1581 Red. masses -- 4.1777 7.5308 8.0484 Frc consts -- 0.8534 1.6150 1.8830 IR Inten -- 242.9606 16.4226 1160.1040 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.03 -0.02 0.17 0.08 0.00 -0.13 -0.03 2 9 -0.04 0.05 0.01 -0.02 -0.07 0.01 -0.12 -0.16 -0.10 3 9 0.01 -0.06 0.04 -0.04 0.05 -0.04 -0.06 0.03 -0.06 4 8 -0.06 -0.04 -0.00 -0.03 0.05 0.08 -0.05 -0.07 -0.05 5 1 -0.06 0.12 -0.21 -0.04 0.13 0.05 -0.10 0.10 0.05 6 7 0.02 0.00 0.00 0.01 0.02 0.06 0.06 -0.00 -0.00 7 7 -0.03 -0.00 -0.01 -0.07 0.01 0.04 -0.09 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.04 -0.00 -0.01 0.08 0.01 0.03 9 7 -0.07 0.02 -0.05 0.02 -0.21 -0.11 -0.05 0.13 0.13 10 7 0.02 0.01 -0.00 0.02 -0.02 -0.07 -0.01 0.01 0.06 11 6 0.01 0.00 -0.00 0.00 0.02 0.06 0.02 -0.00 -0.01 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.09 -0.00 -0.04 13 6 0.12 0.03 0.03 0.10 -0.00 -0.10 0.17 0.03 0.09 14 6 0.08 -0.04 0.07 0.08 0.03 -0.18 0.08 -0.06 0.07 15 6 -0.01 0.06 0.13 -0.12 -0.04 -0.02 -0.05 -0.05 0.01 16 6 0.00 0.09 0.10 -0.10 -0.09 -0.04 -0.07 -0.10 -0.04 17 6 0.18 -0.02 -0.15 0.12 -0.02 -0.14 0.05 -0.04 -0.11 18 6 -0.12 -0.03 -0.04 0.07 0.03 0.17 0.13 0.06 0.21 19 6 -0.07 -0.06 -0.09 0.15 0.12 0.02 0.13 0.38 0.06 20 6 0.02 0.05 -0.05 -0.05 -0.00 0.07 -0.04 0.03 -0.02 21 6 -0.07 -0.09 0.00 0.05 -0.02 -0.21 -0.05 0.02 0.08 22 6 0.19 -0.08 0.07 0.05 -0.09 -0.16 0.01 0.13 0.14 23 6 0.03 0.05 0.01 -0.02 -0.13 0.09 0.02 0.03 -0.08 24 6 -0.02 0.03 -0.02 -0.01 -0.11 0.01 0.00 0.05 0.03 25 6 0.05 -0.02 0.02 -0.01 0.03 0.03 0.01 -0.00 -0.01 26 6 -0.00 -0.03 0.01 -0.02 0.05 0.08 0.02 -0.03 -0.07 27 6 -0.00 0.02 -0.01 -0.02 -0.00 0.09 0.02 -0.01 -0.07 28 6 0.06 0.03 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 29 6 -0.00 0.03 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 30 6 -0.01 -0.03 0.01 -0.01 0.05 0.02 0.01 -0.01 -0.02 31 6 -0.05 -0.05 0.00 0.02 -0.06 -0.05 -0.01 0.06 0.03 32 1 0.02 0.00 0.00 0.03 0.02 0.06 0.03 -0.00 -0.01 33 1 -0.07 -0.01 -0.02 -0.15 -0.00 0.04 -0.28 -0.02 -0.10 34 1 -0.18 0.09 0.25 -0.25 -0.09 0.05 -0.18 -0.11 0.04 35 1 -0.41 -0.09 0.21 -0.16 0.07 0.43 0.05 0.07 0.29 36 1 -0.43 -0.08 -0.07 0.03 -0.03 -0.14 -0.11 0.04 -0.08 37 1 -0.02 0.06 0.00 0.01 -0.23 -0.06 -0.02 0.08 -0.02 38 1 -0.12 -0.04 0.01 -0.03 0.05 0.06 0.02 -0.03 -0.08 39 1 -0.12 0.03 -0.02 -0.04 0.02 0.11 0.02 -0.04 -0.10 40 1 -0.10 0.02 -0.05 -0.03 0.01 0.09 0.00 -0.01 -0.04 41 1 -0.10 -0.06 -0.03 -0.01 0.05 0.02 0.00 -0.01 -0.01 42 1 0.02 0.07 -0.06 0.16 -0.02 -0.06 0.04 0.09 -0.02 43 1 0.23 0.13 0.03 0.01 -0.05 -0.07 0.32 0.16 0.10 43 44 45 A A A Frequencies -- 647.5301 657.3439 661.0917 Red. masses -- 6.3916 3.9384 6.8027 Frc consts -- 1.5790 1.0027 1.7517 IR Inten -- 208.9283 78.3777 28.3704 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 0.03 0.06 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -0.01 0.06 0.02 0.01 0.02 0.02 -0.00 0.02 4 8 -0.02 -0.10 -0.02 0.02 0.01 0.01 -0.01 -0.03 -0.00 5 1 0.00 -0.06 -0.21 0.03 -0.09 0.06 -0.01 0.02 -0.08 6 7 0.03 0.01 0.05 0.15 -0.00 -0.00 -0.06 0.01 0.02 7 7 -0.07 0.01 0.01 -0.15 -0.02 -0.07 0.04 0.02 0.04 8 7 0.09 0.01 0.01 0.26 0.02 0.09 -0.08 -0.01 -0.04 9 7 -0.05 0.02 0.08 0.07 -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 -0.08 -0.00 0.01 -0.19 -0.01 -0.08 0.05 0.00 0.05 13 6 0.02 -0.03 -0.07 -0.04 0.02 0.08 0.03 -0.02 -0.08 14 6 0.05 -0.06 -0.10 -0.07 0.02 -0.02 0.05 -0.02 -0.05 15 6 0.02 0.02 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.01 16 6 -0.01 0.04 0.05 0.01 0.00 -0.01 -0.01 0.01 0.02 17 6 0.06 -0.01 -0.03 -0.01 0.01 0.02 0.03 -0.00 -0.02 18 6 -0.09 -0.04 -0.06 -0.02 -0.01 -0.03 -0.03 -0.01 -0.01 19 6 -0.02 -0.09 -0.10 -0.02 -0.07 -0.00 0.01 -0.03 -0.04 20 6 -0.08 0.04 0.05 0.01 -0.01 -0.00 -0.05 0.01 0.04 21 6 0.04 0.27 -0.15 0.00 -0.01 0.01 0.01 0.10 -0.08 22 6 0.02 0.33 -0.04 -0.03 -0.03 -0.02 -0.00 0.12 -0.03 23 6 -0.01 -0.10 0.01 0.01 -0.01 0.01 0.00 -0.10 0.01 24 6 0.05 -0.09 0.04 -0.11 -0.00 -0.03 0.01 -0.06 0.02 25 6 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.01 -0.06 0.02 26 6 -0.03 0.12 0.05 0.04 -0.05 -0.03 0.06 -0.23 -0.18 27 6 -0.01 -0.02 0.09 -0.01 0.01 -0.06 0.06 0.03 -0.27 28 6 -0.01 -0.04 0.01 0.03 0.02 0.00 0.00 0.06 -0.02 29 6 0.02 -0.07 -0.05 -0.03 0.04 0.04 -0.06 0.20 0.20 30 6 0.01 0.06 -0.11 0.01 -0.02 0.08 -0.06 -0.06 0.30 31 6 0.00 -0.07 0.02 -0.00 0.05 -0.02 -0.00 0.24 -0.09 32 1 0.00 -0.00 0.03 -0.05 -0.01 -0.05 0.03 0.00 0.04 33 1 -0.25 0.01 -0.00 -0.69 -0.06 -0.23 0.22 0.03 0.11 34 1 -0.04 0.04 0.07 0.02 0.00 -0.01 -0.05 0.01 0.04 35 1 -0.21 -0.10 0.02 0.01 -0.02 -0.06 -0.09 -0.03 0.04 36 1 0.10 0.30 -0.43 0.16 -0.02 0.08 0.01 0.12 -0.19 37 1 -0.14 -0.08 0.01 0.22 -0.02 0.05 -0.03 -0.14 -0.05 38 1 0.01 0.13 0.00 -0.03 -0.06 -0.02 0.05 -0.23 -0.12 39 1 0.03 -0.05 0.07 -0.10 0.01 -0.07 0.05 0.06 -0.24 40 1 0.05 -0.08 0.01 -0.11 0.04 0.01 -0.06 0.20 0.16 41 1 0.03 0.10 -0.07 -0.05 -0.04 0.05 -0.06 -0.08 0.28 42 1 -0.08 0.00 -0.10 -0.04 0.01 0.15 0.00 -0.01 -0.12 43 1 0.06 0.07 -0.02 -0.16 -0.01 0.15 0.08 0.01 -0.09 46 47 48 A A A Frequencies -- 670.3574 688.6663 712.8252 Red. masses -- 3.6640 3.5410 4.9254 Frc consts -- 0.9701 0.9894 1.4746 IR Inten -- 2.3734 30.3314 52.5433 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 -0.04 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 4 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 5 1 0.02 -0.03 -0.03 0.01 -0.02 0.01 -0.02 0.02 0.01 6 7 0.05 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 0.01 8 7 0.07 0.01 0.02 0.09 0.01 0.03 0.02 -0.00 -0.01 9 7 -0.20 -0.02 -0.06 -0.01 -0.00 -0.00 0.04 -0.03 -0.02 10 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.01 -0.00 -0.01 0.26 0.01 0.06 -0.00 0.01 0.02 12 6 -0.05 -0.00 -0.02 0.10 0.00 0.01 -0.01 -0.01 0.02 13 6 -0.06 -0.01 -0.00 -0.01 0.01 0.02 0.05 -0.01 -0.06 14 6 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.04 -0.02 0.02 15 6 -0.03 0.00 0.01 -0.01 -0.00 -0.00 -0.21 0.03 0.28 16 6 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.08 0.04 -0.01 17 6 -0.02 -0.00 0.02 -0.00 0.00 0.00 -0.07 0.00 0.06 18 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.08 0.02 -0.06 19 6 -0.02 0.01 0.02 -0.01 -0.01 0.00 -0.11 0.04 0.12 20 6 0.04 -0.00 -0.04 0.01 -0.00 -0.01 0.26 -0.03 -0.24 21 6 0.06 -0.02 0.04 0.01 -0.00 0.00 -0.01 0.08 -0.05 22 6 0.07 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.05 -0.06 23 6 -0.05 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.04 0.00 24 6 0.33 0.00 0.08 0.02 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 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 28 6 -0.09 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 29 6 0.05 0.03 0.03 0.00 0.00 0.00 -0.02 0.00 0.02 30 6 -0.09 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.03 31 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 32 1 -0.06 -0.00 -0.02 0.81 0.06 0.20 0.01 0.00 0.02 33 1 -0.21 -0.01 -0.06 0.29 0.01 0.05 -0.04 0.00 0.03 34 1 0.05 -0.01 -0.05 0.00 -0.01 -0.01 0.64 0.02 -0.39 35 1 0.05 -0.01 -0.04 0.00 -0.01 -0.01 0.07 0.04 -0.04 36 1 -0.12 -0.01 0.03 0.02 -0.00 0.01 -0.12 0.09 -0.16 37 1 -0.63 0.00 -0.17 -0.03 0.00 -0.01 0.04 -0.05 -0.00 38 1 0.10 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.03 39 1 0.34 0.04 0.05 0.02 0.00 0.00 -0.05 0.01 0.00 40 1 0.32 0.05 0.09 0.02 0.00 0.00 -0.05 -0.00 0.01 41 1 0.09 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.04 -0.02 0.05 -0.01 0.01 0.07 0.06 -0.01 -0.07 43 1 -0.11 -0.03 0.02 -0.03 -0.00 0.03 0.07 -0.00 -0.06 49 50 51 A A A Frequencies -- 734.6751 746.9392 749.2833 Red. masses -- 6.8204 3.7968 5.5399 Frc consts -- 2.1690 1.2481 1.8325 IR Inten -- 79.8009 25.4936 95.0417 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.05 -0.00 0.01 0.02 -0.01 0.02 0.04 2 9 -0.10 -0.06 -0.12 0.02 0.01 0.02 0.04 0.02 0.04 3 9 -0.15 -0.14 -0.13 0.05 0.04 0.04 0.11 0.09 0.10 4 8 0.01 -0.06 -0.05 -0.01 -0.02 -0.02 -0.02 -0.05 -0.05 5 1 0.04 -0.13 -0.13 -0.02 0.00 -0.00 -0.03 0.01 -0.02 6 7 0.01 -0.02 -0.08 0.01 -0.01 -0.03 0.02 -0.02 -0.09 7 7 0.02 -0.02 -0.06 0.02 -0.01 -0.02 0.05 -0.03 -0.05 8 7 -0.03 0.01 0.06 -0.05 0.00 0.02 -0.11 0.01 0.05 9 7 0.02 -0.08 -0.11 0.03 -0.02 -0.02 -0.01 -0.06 -0.09 10 7 0.01 -0.02 -0.05 -0.02 -0.01 -0.02 0.02 -0.01 -0.04 11 6 0.02 -0.03 -0.07 0.00 -0.01 -0.03 0.01 -0.03 -0.07 12 6 0.02 0.03 -0.05 0.01 0.01 -0.02 0.03 0.03 -0.06 13 6 -0.15 0.01 0.21 0.04 0.03 0.11 0.04 0.06 0.28 14 6 -0.03 -0.04 0.10 -0.00 -0.01 0.05 -0.00 -0.04 0.12 15 6 0.21 0.10 0.05 -0.05 -0.04 0.00 -0.08 -0.10 -0.01 16 6 0.10 0.21 0.14 -0.03 -0.07 -0.03 -0.06 -0.16 -0.07 17 6 -0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 18 6 0.07 -0.00 0.09 -0.02 0.01 -0.03 -0.06 0.03 -0.06 19 6 0.08 0.00 0.04 -0.02 0.03 -0.02 -0.05 0.08 -0.05 20 6 -0.01 0.02 0.10 -0.01 -0.01 -0.04 -0.04 -0.02 -0.07 21 6 0.01 0.18 -0.01 -0.01 0.05 -0.00 0.02 0.12 0.02 22 6 0.05 0.03 -0.11 0.03 0.01 -0.02 0.03 0.00 -0.07 23 6 -0.01 -0.05 0.01 -0.04 -0.02 -0.01 0.02 -0.03 -0.00 24 6 0.02 -0.03 -0.07 -0.08 -0.01 -0.04 0.08 -0.02 -0.04 25 6 0.02 -0.01 -0.03 0.24 0.02 0.04 -0.13 -0.03 -0.07 26 6 -0.02 0.04 0.03 -0.11 0.01 -0.01 0.05 0.05 0.03 27 6 -0.00 0.04 0.03 0.12 0.02 0.04 -0.08 0.03 0.01 28 6 -0.02 0.01 0.02 -0.24 -0.02 -0.05 0.14 0.02 0.05 29 6 -0.00 -0.00 0.05 0.12 0.01 0.04 -0.08 -0.02 0.02 30 6 -0.02 -0.03 0.05 -0.12 -0.02 -0.01 0.06 -0.02 0.06 31 6 0.01 -0.01 -0.04 0.07 0.00 0.00 -0.03 -0.02 -0.04 32 1 0.01 -0.01 -0.07 -0.01 -0.00 -0.03 -0.02 -0.00 -0.07 33 1 0.05 -0.01 -0.10 0.08 -0.00 -0.03 0.17 -0.01 -0.10 34 1 0.15 0.21 0.33 -0.05 -0.07 -0.11 -0.16 -0.15 -0.20 35 1 0.09 0.10 0.14 -0.04 -0.03 -0.04 -0.08 -0.06 -0.10 36 1 0.16 0.18 -0.00 0.09 0.05 -0.01 0.14 0.12 -0.00 37 1 0.00 -0.06 -0.00 0.43 -0.03 0.10 -0.28 -0.03 -0.09 38 1 -0.04 0.03 0.08 -0.42 -0.03 -0.06 0.24 0.06 0.13 39 1 0.01 0.04 0.04 0.25 0.04 0.06 -0.15 0.02 -0.01 40 1 0.02 -0.00 0.04 0.27 0.02 0.07 -0.15 -0.03 -0.01 41 1 -0.04 0.01 0.08 -0.39 -0.03 -0.06 0.22 0.03 0.13 42 1 -0.30 0.05 0.16 0.01 0.04 0.07 -0.05 0.10 0.21 43 1 -0.05 0.13 0.24 0.08 0.05 0.09 0.13 0.11 0.25 52 53 54 A A A Frequencies -- 786.4653 807.2025 818.8763 Red. masses -- 6.9598 3.9315 1.5538 Frc consts -- 2.5363 1.5093 0.6139 IR Inten -- 12.9794 213.4321 86.7551 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 -0.00 0.03 0.01 0.01 0.00 -0.00 2 9 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.01 0.04 0.03 0.03 0.00 0.00 0.00 4 8 0.00 0.04 0.02 0.00 -0.06 -0.07 -0.00 -0.01 -0.01 5 1 0.01 0.02 0.01 0.01 -0.05 -0.09 0.00 -0.03 -0.02 6 7 -0.00 0.01 0.02 -0.02 0.02 0.06 -0.00 0.00 0.01 7 7 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.00 0.01 0.00 8 7 0.03 -0.00 -0.02 0.09 -0.01 -0.04 0.01 -0.00 -0.01 9 7 -0.01 0.15 0.05 0.05 -0.09 -0.06 -0.02 -0.02 -0.02 10 7 0.05 -0.06 -0.18 0.00 -0.00 -0.01 0.01 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.00 0.00 0.01 12 6 -0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.00 0.01 13 6 0.01 -0.01 -0.08 -0.05 -0.11 -0.19 0.01 -0.01 -0.03 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.13 -0.01 -0.00 0.02 15 6 0.00 0.01 -0.02 0.08 -0.08 0.03 0.01 -0.01 0.01 16 6 0.00 -0.00 -0.02 0.06 -0.05 -0.02 0.01 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 18 6 -0.00 -0.01 0.01 -0.05 0.04 -0.01 -0.01 0.00 -0.00 19 6 0.01 -0.01 0.00 -0.01 0.08 -0.03 -0.00 0.01 -0.00 20 6 -0.00 0.00 0.01 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 21 6 -0.02 -0.13 0.04 0.00 0.20 0.18 -0.02 0.03 0.02 22 6 -0.02 0.03 0.09 -0.04 -0.10 -0.04 0.04 -0.01 0.01 23 6 0.01 -0.09 -0.05 0.06 0.06 0.02 -0.16 0.01 -0.03 24 6 0.04 -0.04 -0.13 -0.05 0.03 -0.03 0.09 0.00 0.02 25 6 0.05 -0.07 -0.19 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 26 6 -0.03 0.31 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 27 6 -0.02 0.25 -0.02 0.01 0.02 0.01 -0.03 0.00 -0.01 28 6 -0.04 0.04 0.12 -0.02 0.00 0.00 0.05 0.01 0.01 29 6 -0.01 -0.21 0.14 0.01 -0.02 0.01 -0.03 -0.01 -0.01 30 6 -0.02 -0.22 0.19 0.00 -0.02 0.01 -0.02 -0.01 -0.00 31 6 0.04 -0.05 -0.13 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 32 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.00 -0.00 0.01 33 1 -0.05 -0.00 0.03 -0.20 0.02 0.07 -0.03 0.00 0.01 34 1 -0.09 -0.00 0.06 -0.36 -0.04 0.18 -0.05 -0.00 0.03 35 1 0.04 -0.00 -0.03 0.04 -0.02 -0.16 0.01 -0.00 -0.02 36 1 -0.08 -0.13 0.03 -0.43 0.21 0.23 0.03 0.03 0.05 37 1 -0.01 -0.02 0.04 -0.25 0.06 -0.06 0.88 0.00 0.25 38 1 -0.10 0.27 0.27 -0.08 -0.00 0.02 0.17 0.02 0.04 39 1 0.01 0.11 -0.15 -0.03 0.01 -0.00 0.08 0.01 0.01 40 1 0.02 -0.19 -0.03 -0.03 -0.02 -0.03 0.13 0.01 0.03 41 1 -0.11 0.04 0.41 -0.08 -0.02 0.00 0.21 0.02 0.05 42 1 0.07 -0.03 -0.06 -0.14 -0.08 -0.26 -0.00 -0.01 -0.05 43 1 -0.02 -0.05 -0.09 0.09 0.03 -0.17 0.03 0.01 -0.03 55 56 57 A A A Frequencies -- 844.1293 847.6962 851.3911 Red. masses -- 1.6329 1.3302 4.4459 Frc consts -- 0.6855 0.5632 1.8988 IR Inten -- 79.4390 44.9484 1111.1167 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.00 0.06 2 9 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.06 -0.03 -0.06 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.04 0.04 4 8 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.17 0.03 5 1 -0.01 0.06 0.02 -0.00 -0.03 0.00 0.02 0.28 -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 0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 6 -0.06 -0.03 -0.01 0.02 0.01 -0.00 -0.18 -0.06 0.02 14 6 0.04 -0.01 0.00 -0.01 0.01 0.00 0.10 -0.06 -0.03 15 6 0.05 -0.02 -0.05 -0.01 0.01 -0.01 0.10 -0.12 0.14 16 6 -0.14 -0.02 0.11 -0.01 0.00 -0.01 0.06 -0.03 0.07 17 6 0.05 0.00 -0.05 -0.01 -0.00 -0.00 0.06 0.04 0.01 18 6 0.01 0.03 -0.03 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 -0.00 0.08 -0.03 20 6 -0.02 -0.00 0.01 0.01 0.01 0.00 -0.05 -0.10 -0.05 21 6 0.00 0.02 0.03 -0.01 0.01 0.00 0.04 -0.13 -0.06 22 6 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.05 -0.01 23 6 -0.01 0.02 0.02 0.01 0.01 0.02 0.02 -0.09 -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 0.04 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.10 -0.01 -0.02 -0.03 -0.04 0.01 27 6 0.00 0.01 -0.01 -0.08 -0.00 -0.02 -0.04 -0.04 0.04 28 6 -0.00 0.00 0.00 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 0.02 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 -0.01 0.01 -0.00 0.00 -0.07 0.00 -0.04 34 1 0.72 -0.04 -0.55 0.01 0.00 -0.00 -0.06 -0.03 0.02 35 1 -0.20 0.03 0.19 -0.01 -0.00 0.03 0.08 0.02 -0.28 36 1 -0.08 0.02 0.05 0.04 0.01 0.03 -0.28 -0.11 -0.25 37 1 0.02 0.04 0.05 -0.03 0.02 0.03 0.21 -0.17 -0.20 38 1 -0.00 0.01 0.01 0.59 0.07 0.13 0.21 -0.01 0.03 39 1 0.01 0.00 -0.02 0.58 0.06 0.12 0.18 0.01 0.11 40 1 0.01 -0.02 -0.02 -0.34 -0.04 -0.08 -0.16 0.03 0.02 41 1 0.00 -0.01 0.01 -0.33 -0.04 -0.07 -0.14 0.04 -0.05 42 1 -0.11 -0.02 -0.03 0.03 0.00 -0.01 -0.31 -0.04 0.07 43 1 -0.01 0.03 0.01 0.02 0.00 -0.01 -0.15 0.00 0.06 58 59 60 A A A Frequencies -- 869.4754 871.1558 877.7840 Red. masses -- 1.7059 1.4801 1.7481 Frc consts -- 0.7598 0.6618 0.7936 IR Inten -- 38.9902 26.7900 196.4912 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 5 1 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.09 -0.04 6 7 -0.00 -0.00 -0.00 0.04 0.01 0.02 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 0.00 0.05 0.00 0.01 0.00 -0.00 0.01 9 7 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 10 7 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 0.00 -0.00 -0.18 -0.01 -0.04 -0.00 0.01 -0.00 13 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.02 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.06 -0.03 -0.00 15 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.02 -0.04 17 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.00 0.08 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.12 0.01 -0.12 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 21 6 0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 22 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 23 6 0.05 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 0.05 24 6 -0.09 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.02 25 6 0.13 0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.01 26 6 -0.05 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 27 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 28 6 0.09 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.10 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 -0.09 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 31 6 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.14 -0.00 0.03 -0.00 -0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.94 0.05 0.22 0.02 0.01 0.00 34 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 -0.25 -0.02 0.14 35 1 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.62 0.01 0.64 36 1 -0.01 -0.00 -0.01 -0.04 0.01 0.01 -0.04 -0.01 -0.07 37 1 -0.18 -0.00 -0.04 0.01 0.01 0.00 0.00 0.04 0.09 38 1 0.24 0.03 0.05 0.00 0.00 0.00 -0.01 0.01 -0.00 39 1 0.26 0.03 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.02 40 1 0.65 0.07 0.15 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 41 1 0.54 0.05 0.12 0.00 -0.00 0.00 -0.00 -0.01 0.00 42 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.15 -0.01 -0.01 43 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.05 0.04 61 62 63 A A A Frequencies -- 894.9974 898.9203 905.2153 Red. masses -- 3.1639 1.4158 2.1053 Frc consts -- 1.4932 0.6741 1.0164 IR Inten -- 262.6171 10.2395 81.6759 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.00 -0.02 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 0.04 0.01 -0.00 -0.00 0.00 0.01 0.07 0.00 5 1 -0.01 0.18 -0.04 -0.00 0.01 -0.00 0.05 -0.12 0.04 6 7 -0.00 -0.01 -0.02 0.04 -0.00 0.01 -0.01 0.00 0.02 7 7 0.00 -0.01 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 8 7 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 7 0.01 -0.08 0.04 -0.00 -0.00 0.00 -0.03 -0.05 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 -0.01 -0.01 -0.18 -0.01 -0.05 0.00 0.01 0.01 12 6 0.01 0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 0.01 13 6 -0.09 -0.03 0.06 -0.00 0.01 0.00 0.04 -0.02 -0.03 14 6 0.11 -0.04 -0.06 0.01 -0.00 -0.00 -0.07 -0.03 0.02 15 6 -0.04 0.01 0.03 -0.00 -0.00 0.00 0.05 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.02 0.05 17 6 0.02 -0.00 -0.02 0.00 -0.00 0.00 0.03 0.02 0.03 18 6 -0.07 0.00 0.07 -0.00 0.00 0.00 -0.04 0.06 -0.03 19 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 20 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.05 -0.01 21 6 0.08 0.01 -0.06 0.00 -0.00 -0.00 -0.15 -0.01 -0.08 22 6 -0.03 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.00 0.01 23 6 -0.06 0.08 0.20 -0.00 0.00 0.01 0.00 0.04 0.06 24 6 -0.04 0.02 0.13 -0.00 0.00 0.01 -0.01 0.01 0.05 25 6 -0.02 0.02 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.01 27 6 0.01 0.06 -0.08 0.00 0.00 -0.00 0.01 0.02 -0.03 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.02 0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.08 -0.01 -0.03 0.93 0.07 0.25 -0.01 -0.02 -0.01 33 1 -0.02 0.01 -0.03 -0.15 -0.01 -0.04 -0.02 -0.01 0.01 34 1 -0.12 -0.01 0.07 -0.01 -0.00 0.00 0.05 -0.02 0.04 35 1 0.38 -0.01 -0.41 0.01 0.00 -0.01 -0.01 0.03 -0.08 36 1 -0.34 0.04 -0.26 -0.00 0.00 -0.01 0.90 -0.05 0.06 37 1 -0.01 0.18 0.35 -0.00 0.01 0.02 -0.19 0.07 0.04 38 1 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 39 1 0.01 0.00 -0.14 0.00 -0.00 -0.01 -0.01 0.00 -0.05 40 1 0.02 -0.09 -0.09 0.00 -0.00 -0.00 0.01 -0.03 -0.04 41 1 -0.00 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00 42 1 -0.19 -0.00 0.08 0.00 0.00 0.02 -0.00 -0.00 -0.10 43 1 -0.05 0.04 0.10 -0.01 -0.01 -0.00 0.07 0.02 -0.01 64 65 66 A A A Frequencies -- 917.2462 939.2660 971.2339 Red. masses -- 3.2864 4.8549 6.1229 Frc consts -- 1.6291 2.5235 3.4029 IR Inten -- 486.5299 375.0066 10.8575 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.02 0.01 -0.09 0.00 0.00 -0.01 2 9 -0.04 -0.02 -0.05 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 3 9 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 -0.14 0.00 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 5 1 -0.07 -0.05 0.06 -0.02 -0.03 -0.04 0.02 -0.13 0.01 6 7 0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.09 0.35 0.24 7 7 -0.00 -0.08 0.05 -0.00 -0.03 0.02 0.05 -0.10 -0.19 8 7 -0.02 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.17 0.04 9 7 -0.01 -0.06 0.05 0.02 0.20 -0.08 0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 0.01 0.06 0.10 -0.26 12 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.13 0.16 13 6 0.01 0.21 -0.02 -0.01 0.09 -0.04 0.04 -0.03 0.06 14 6 -0.02 0.11 -0.14 -0.02 0.03 0.05 -0.06 0.04 -0.06 15 6 0.08 -0.07 0.08 0.04 -0.02 0.01 0.01 -0.01 0.01 16 6 0.07 -0.01 0.08 0.03 -0.09 0.05 0.02 -0.01 0.02 17 6 0.03 0.03 0.05 0.04 0.01 0.03 0.01 0.01 0.01 18 6 -0.02 0.06 -0.07 -0.04 0.08 -0.03 -0.01 0.02 -0.01 19 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.07 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.00 21 6 0.05 0.01 0.01 0.01 -0.01 0.01 0.05 -0.01 0.01 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.03 -0.01 -0.00 -0.01 23 6 0.01 0.07 -0.05 -0.08 -0.24 0.32 -0.01 -0.01 0.01 24 6 -0.02 0.03 0.07 0.04 -0.04 -0.14 -0.00 0.00 0.00 25 6 -0.01 0.01 0.03 0.01 -0.02 -0.07 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.00 -0.06 0.02 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 -0.00 -0.07 0.07 0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.00 29 6 0.01 -0.05 -0.01 -0.01 0.09 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.04 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.06 0.09 0.04 -0.03 0.04 0.02 0.14 -0.19 -0.40 33 1 0.02 -0.04 -0.05 0.02 -0.02 -0.01 0.05 -0.42 -0.28 34 1 0.03 -0.01 0.09 0.03 -0.09 0.03 0.03 -0.01 0.04 35 1 -0.21 0.03 0.11 0.00 0.08 -0.07 -0.03 0.02 0.01 36 1 -0.17 0.02 0.03 -0.04 -0.01 0.03 -0.19 0.00 -0.02 37 1 0.05 0.03 -0.10 -0.17 -0.01 0.65 0.01 -0.01 0.03 38 1 0.01 0.03 -0.02 -0.01 -0.07 0.10 -0.00 0.00 0.00 39 1 0.02 0.01 -0.06 -0.07 -0.03 0.10 0.00 0.00 -0.00 40 1 0.02 -0.05 -0.05 -0.04 0.09 0.07 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 -0.00 0.05 -0.01 -0.00 -0.00 -0.00 42 1 0.48 0.04 0.36 0.22 0.00 0.15 0.04 -0.00 -0.11 43 1 -0.42 -0.31 -0.15 -0.17 -0.16 -0.13 -0.03 0.06 0.19 67 68 69 A A A Frequencies -- 984.6843 987.9831 1002.6150 Red. masses -- 1.3431 2.8252 1.3637 Frc consts -- 0.7673 1.6248 0.8077 IR Inten -- 0.6594 207.4168 1.0983 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 -0.00 5 1 0.00 -0.01 -0.00 -0.12 0.53 -0.01 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.07 0.03 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 0.00 -0.12 0.02 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.01 -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 0.01 -0.05 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.16 0.08 -0.06 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.23 -0.02 0.11 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.13 0.01 -0.02 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.04 -0.01 0.02 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 24 6 0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.03 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.00 0.00 26 6 0.11 0.01 0.02 0.00 0.00 0.00 0.05 0.01 0.01 27 6 -0.11 -0.01 -0.03 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 28 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 -0.04 -0.00 -0.01 -0.00 0.01 0.00 0.11 0.01 0.02 30 6 0.04 0.00 0.01 0.00 0.00 -0.00 -0.12 -0.01 -0.02 31 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.08 -0.02 -0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.05 -0.06 -0.05 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.13 0.00 -0.09 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.10 -0.03 -0.06 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 0.47 -0.02 0.10 -0.00 -0.00 -0.01 37 1 -0.01 0.00 0.00 -0.02 0.00 -0.06 -0.01 -0.00 -0.01 38 1 -0.60 -0.07 -0.13 -0.01 -0.00 -0.01 -0.23 -0.02 -0.06 39 1 0.65 0.07 0.14 0.01 -0.00 0.01 0.25 0.02 0.05 40 1 0.24 0.03 0.06 0.00 0.01 0.01 -0.60 -0.06 -0.14 41 1 -0.26 -0.03 -0.06 -0.01 0.00 -0.00 0.66 0.06 0.14 42 1 0.00 0.00 -0.00 0.11 -0.04 0.28 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.25 -0.21 -0.24 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1013.0275 1018.7893 1029.0876 Red. masses -- 3.7482 5.2804 4.1602 Frc consts -- 2.2663 3.2292 2.5958 IR Inten -- 373.2037 1254.9373 60.4326 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.01 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 -0.02 -0.02 -0.02 0.05 0.04 0.04 0.01 0.00 0.00 4 8 -0.00 0.11 -0.01 0.01 0.09 -0.00 0.00 0.01 -0.00 5 1 0.08 -0.17 -0.08 0.03 -0.12 0.13 -0.03 0.14 0.00 6 7 -0.00 0.04 0.01 -0.00 0.03 -0.00 -0.01 -0.07 0.04 7 7 -0.00 -0.14 0.05 -0.00 -0.13 0.04 0.00 0.32 -0.09 8 7 0.03 0.05 -0.01 0.01 0.04 -0.01 0.01 -0.05 -0.02 9 7 0.01 -0.10 -0.03 0.00 -0.00 -0.02 0.01 -0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.01 0.01 -0.02 0.01 -0.00 -0.03 -0.03 0.05 0.09 12 6 -0.01 0.02 0.01 -0.01 0.04 0.01 0.03 -0.28 -0.03 13 6 0.04 0.08 -0.07 0.04 0.05 -0.04 -0.04 0.12 0.00 14 6 -0.15 -0.15 0.25 -0.10 -0.11 0.02 -0.01 -0.04 0.13 15 6 -0.00 0.06 -0.08 0.08 -0.16 0.07 0.02 -0.02 -0.01 16 6 0.00 -0.10 0.03 -0.06 0.31 -0.06 -0.02 0.05 -0.02 17 6 0.02 0.01 0.02 -0.08 -0.03 -0.08 -0.02 -0.01 -0.02 18 6 -0.01 0.07 -0.02 0.09 -0.24 0.08 0.02 -0.05 0.02 19 6 0.00 -0.02 0.01 -0.01 0.13 -0.02 -0.00 0.03 -0.00 20 6 0.02 0.06 0.04 -0.12 -0.16 -0.09 -0.02 -0.02 -0.01 21 6 0.09 -0.07 -0.05 0.02 0.01 0.02 0.03 -0.04 -0.03 22 6 -0.02 0.09 -0.01 -0.01 0.00 -0.01 -0.00 0.05 -0.00 23 6 0.00 0.08 -0.03 -0.02 -0.05 0.07 -0.00 0.02 0.00 24 6 -0.00 -0.03 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 25 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 27 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 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 -0.01 0.01 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 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.04 0.15 0.04 -0.03 0.14 0.04 0.03 -0.33 -0.08 33 1 -0.01 0.02 0.01 -0.02 0.06 0.03 0.08 -0.44 -0.25 34 1 0.10 -0.11 0.04 -0.03 0.32 -0.28 -0.02 0.05 -0.09 35 1 -0.03 0.13 0.04 -0.09 -0.48 0.09 -0.02 -0.09 0.03 36 1 -0.28 -0.00 -0.60 -0.05 0.03 -0.16 -0.05 -0.01 -0.30 37 1 0.04 0.09 -0.00 -0.05 0.01 0.16 0.00 0.05 0.04 38 1 0.02 0.01 -0.01 -0.03 -0.04 0.07 -0.00 -0.01 0.03 39 1 -0.01 -0.01 -0.01 0.00 0.04 0.02 -0.00 0.02 0.00 40 1 0.02 0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.02 41 1 -0.02 -0.02 -0.02 -0.00 0.04 0.02 -0.00 0.02 0.00 42 1 0.18 0.01 0.16 0.06 0.02 0.11 0.24 0.02 0.25 43 1 0.04 -0.19 -0.32 0.01 -0.13 -0.18 -0.27 -0.15 -0.05 73 74 75 A A A Frequencies -- 1031.9378 1082.5200 1137.4616 Red. masses -- 2.9124 2.4834 2.8761 Frc consts -- 1.8273 1.7146 2.1925 IR Inten -- 14.9640 46.5618 76.8739 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.04 4 8 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.05 0.01 5 1 0.00 -0.01 0.01 -0.00 0.02 0.01 0.03 -0.10 0.07 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 7 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.02 9 7 -0.00 -0.02 0.01 -0.01 -0.13 0.04 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 12 6 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 14 6 -0.00 -0.01 -0.01 0.02 0.01 -0.08 -0.03 -0.10 -0.09 15 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.04 -0.06 0.06 16 6 -0.00 0.02 -0.00 0.01 0.01 0.00 -0.04 -0.03 -0.04 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.03 18 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.04 -0.08 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.09 -0.00 20 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.20 0.11 0.20 21 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.00 0.04 0.03 22 6 -0.00 0.00 0.01 -0.02 0.05 0.08 0.00 -0.02 -0.00 23 6 -0.00 0.03 0.00 0.01 0.14 -0.04 0.00 0.00 -0.00 24 6 0.00 -0.01 -0.00 0.02 -0.11 -0.08 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 0.05 -0.08 -0.16 0.00 -0.00 -0.00 26 6 -0.01 0.20 -0.05 0.00 -0.03 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.18 0.10 -0.01 -0.02 0.05 -0.00 0.00 0.00 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 -0.00 0.00 0.00 29 6 -0.01 0.20 -0.04 -0.02 0.08 0.05 0.00 -0.00 -0.00 30 6 0.00 -0.18 0.09 0.00 0.06 -0.04 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 33 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.02 -0.08 -0.07 34 1 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.28 -0.01 -0.40 35 1 -0.00 -0.03 -0.00 0.00 -0.02 -0.02 -0.29 -0.56 -0.27 36 1 0.00 0.00 -0.02 0.02 -0.02 0.02 -0.05 0.02 0.23 37 1 -0.01 0.05 0.04 -0.14 0.60 0.55 0.01 -0.03 -0.05 38 1 0.06 0.26 -0.36 -0.06 -0.08 0.28 0.00 -0.00 -0.02 39 1 0.06 -0.44 -0.10 -0.01 -0.03 0.05 -0.00 0.01 0.02 40 1 0.07 0.27 -0.34 -0.06 0.06 0.23 0.00 -0.00 -0.00 41 1 0.05 -0.45 -0.12 -0.02 0.17 0.03 -0.00 0.01 0.01 42 1 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.05 0.03 0.16 43 1 -0.01 -0.01 0.00 -0.02 0.02 0.05 0.05 -0.02 -0.06 76 77 78 A A A Frequencies -- 1144.1168 1151.5400 1157.3151 Red. masses -- 1.4173 2.1379 2.0158 Frc consts -- 1.0931 1.6703 1.5907 IR Inten -- 7.6124 118.3241 71.2126 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -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 -0.06 0.18 0.03 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.12 0.00 7 7 0.00 0.00 -0.00 0.00 0.03 -0.03 0.01 -0.01 -0.03 8 7 0.00 -0.00 0.00 0.00 -0.09 0.07 0.01 -0.02 -0.05 9 7 0.00 0.03 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 0.20 -0.10 12 6 -0.00 0.00 0.00 -0.01 0.12 0.01 -0.02 -0.10 0.08 13 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 -0.01 0.00 0.04 14 6 -0.00 0.01 0.02 -0.03 0.14 0.11 0.00 0.01 -0.00 15 6 0.00 -0.00 0.00 0.04 -0.02 0.02 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.03 0.04 0.03 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 0.01 0.04 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.02 -0.08 -0.05 0.00 -0.01 -0.00 22 6 0.00 -0.02 -0.02 0.00 0.06 -0.01 0.00 0.01 -0.00 23 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 25 6 -0.01 -0.04 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 26 6 -0.02 0.06 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.02 0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.05 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.02 0.00 -0.08 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.02 -0.04 -0.03 -0.07 0.69 0.09 33 1 -0.00 0.01 0.01 -0.05 0.22 0.15 -0.14 0.21 0.59 34 1 -0.02 0.00 -0.03 -0.23 0.03 -0.36 -0.02 0.00 -0.02 35 1 -0.01 -0.03 -0.01 -0.10 -0.29 -0.08 -0.00 -0.01 -0.01 36 1 -0.01 -0.00 0.01 0.01 -0.06 -0.23 -0.00 -0.01 -0.00 37 1 -0.00 0.00 0.00 -0.01 0.03 0.04 -0.00 0.01 0.01 38 1 -0.08 0.02 0.36 0.01 0.00 -0.04 0.00 0.00 -0.00 39 1 0.10 -0.28 -0.34 -0.01 0.02 0.02 -0.00 0.00 0.00 40 1 -0.11 -0.04 0.51 0.01 -0.00 -0.06 0.00 0.00 -0.01 41 1 0.13 -0.40 -0.41 -0.01 0.01 0.02 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 0.36 -0.07 -0.44 -0.03 0.01 0.05 43 1 -0.01 0.00 0.00 -0.23 0.07 0.23 -0.02 0.02 0.07 79 80 81 A A A Frequencies -- 1182.0396 1203.1017 1219.7664 Red. masses -- 3.7105 1.5215 1.8722 Frc consts -- 3.0546 1.2976 1.6412 IR Inten -- 110.2537 5.5869 8.5253 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 -0.08 -0.07 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 5 1 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.03 0.22 -0.05 6 7 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.03 7 7 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.00 8 7 0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.06 0.03 9 7 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.00 -0.01 -0.02 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 12 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.02 13 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.03 -0.00 14 6 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.09 -0.01 15 6 -0.07 0.07 -0.07 -0.00 -0.00 -0.00 -0.10 -0.01 -0.11 16 6 -0.00 0.04 0.00 0.00 0.00 0.00 0.03 0.04 0.02 17 6 0.20 0.20 0.21 -0.00 0.00 -0.00 0.02 0.05 0.03 18 6 0.09 -0.03 0.10 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 19 6 -0.02 -0.15 -0.01 0.00 0.00 0.00 0.06 0.01 0.05 20 6 -0.10 0.02 -0.10 0.00 -0.00 0.00 0.00 -0.06 0.01 21 6 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 0.04 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.02 23 6 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.03 0.03 24 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.00 0.00 0.01 25 6 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.05 26 6 0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.02 -0.03 27 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.03 28 6 -0.00 0.00 0.00 -0.04 0.05 0.16 -0.01 0.02 0.05 29 6 -0.00 0.00 -0.00 0.00 0.03 -0.02 -0.01 0.02 0.03 30 6 0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 -0.01 -0.03 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 32 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.09 -0.05 33 1 0.03 -0.10 -0.09 -0.00 0.01 0.01 -0.05 0.13 0.16 34 1 -0.39 0.09 -0.55 0.00 -0.00 0.01 0.32 0.03 0.45 35 1 -0.03 -0.40 -0.03 -0.00 -0.01 -0.00 -0.23 -0.45 -0.17 36 1 0.01 0.01 0.03 0.01 0.01 -0.03 0.03 0.06 -0.09 37 1 -0.00 0.00 0.00 0.03 -0.09 -0.12 0.05 -0.14 -0.19 38 1 -0.00 -0.00 0.01 -0.06 -0.10 0.33 0.03 -0.00 -0.13 39 1 0.00 -0.01 -0.00 0.14 -0.51 -0.40 -0.03 0.08 0.10 40 1 0.00 0.00 -0.00 0.10 0.13 -0.51 -0.03 -0.00 0.14 41 1 -0.00 0.01 0.01 -0.05 0.25 0.12 0.03 -0.09 -0.10 42 1 -0.22 0.03 0.17 0.02 -0.00 -0.01 0.20 -0.02 -0.08 43 1 0.16 -0.01 -0.10 -0.01 -0.00 0.01 -0.15 -0.02 0.07 82 83 84 A A A Frequencies -- 1223.5827 1229.3972 1232.5713 Red. masses -- 2.0647 1.6272 2.5327 Frc consts -- 1.8213 1.4490 2.2670 IR Inten -- 127.6035 16.6723 197.3603 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 4 8 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 5 1 0.01 -0.10 0.04 0.01 -0.03 0.02 0.01 -0.01 0.02 6 7 0.00 0.00 -0.01 0.01 0.07 -0.07 0.00 -0.07 0.02 7 7 -0.00 0.00 -0.00 -0.02 0.03 0.07 0.02 0.02 -0.08 8 7 -0.00 -0.01 0.01 0.02 -0.06 -0.07 -0.03 -0.05 0.13 9 7 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.07 0.04 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 -0.00 0.01 -0.03 -0.02 -0.00 0.02 -0.00 12 6 -0.00 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.09 0.01 13 6 0.00 0.01 -0.00 -0.01 0.05 0.04 0.02 0.02 -0.06 14 6 -0.01 -0.01 -0.03 -0.00 -0.07 -0.03 -0.00 -0.11 -0.03 15 6 0.06 0.00 0.06 0.02 0.00 0.02 0.02 -0.00 0.02 16 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 17 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.01 18 6 0.02 -0.01 0.03 0.02 -0.01 0.02 0.02 -0.01 0.02 19 6 -0.04 -0.01 -0.04 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 20 6 -0.01 0.05 -0.02 -0.01 0.04 -0.02 -0.01 0.05 -0.02 21 6 0.00 0.01 0.00 -0.00 0.03 0.01 0.01 0.08 -0.01 22 6 -0.01 -0.01 0.02 -0.00 -0.03 0.00 -0.00 -0.12 0.00 23 6 -0.01 0.04 0.05 -0.00 0.01 0.00 -0.01 0.06 0.03 24 6 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.04 0.04 25 6 0.02 -0.02 -0.07 0.00 -0.01 -0.01 0.02 -0.06 -0.07 26 6 0.02 -0.05 -0.08 -0.01 0.02 0.02 -0.01 0.04 0.02 27 6 -0.02 0.02 0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.00 28 6 -0.04 0.06 0.17 0.02 -0.02 -0.06 0.03 -0.05 -0.11 29 6 -0.02 0.02 0.07 0.00 0.00 -0.01 0.00 0.03 -0.02 30 6 0.02 -0.01 -0.08 -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 0.00 -0.01 -0.01 0.09 -0.49 -0.22 -0.06 0.36 0.13 33 1 -0.01 0.02 0.03 -0.15 0.33 0.57 0.07 -0.12 -0.32 34 1 -0.21 -0.01 -0.28 -0.10 -0.01 -0.14 -0.11 -0.00 -0.15 35 1 0.17 0.32 0.12 0.11 0.20 0.08 0.13 0.23 0.09 36 1 0.02 0.02 -0.08 0.02 0.04 -0.04 0.05 0.10 -0.15 37 1 0.07 -0.19 -0.27 0.01 -0.03 -0.05 0.07 -0.15 -0.26 38 1 0.09 -0.00 -0.42 -0.03 -0.00 0.15 -0.05 0.00 0.24 39 1 -0.06 0.16 0.19 0.01 -0.03 -0.03 -0.00 -0.00 0.00 40 1 -0.05 0.00 0.20 -0.00 -0.00 0.01 -0.03 0.00 0.13 41 1 0.10 -0.29 -0.32 -0.04 0.12 0.12 -0.08 0.28 0.25 42 1 0.03 0.00 -0.01 0.12 0.01 0.01 0.25 -0.03 -0.14 43 1 -0.06 -0.01 0.03 -0.12 -0.03 0.06 -0.21 -0.04 0.06 85 86 87 A A A Frequencies -- 1247.4260 1252.6884 1288.1659 Red. masses -- 2.3233 3.9737 1.5948 Frc consts -- 2.1301 3.6739 1.5592 IR Inten -- 48.0004 279.1933 122.6397 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.03 0.00 0.02 0.01 0.01 0.07 -0.04 0.01 5 1 -0.01 0.12 0.02 -0.04 0.29 0.01 -0.14 0.92 -0.00 6 7 0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 7 7 0.01 0.03 -0.03 0.01 0.01 -0.02 -0.00 -0.02 0.01 8 7 -0.02 -0.07 0.07 -0.01 -0.02 0.03 0.01 0.04 -0.05 9 7 0.00 -0.00 -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 0.06 0.02 -0.00 0.03 0.01 0.01 -0.02 -0.02 13 6 0.01 0.04 -0.03 0.02 0.01 -0.01 0.03 -0.03 0.03 14 6 0.00 -0.15 -0.05 -0.01 -0.08 -0.11 -0.14 -0.01 -0.02 15 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.03 0.00 16 6 0.01 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.00 0.03 17 6 0.01 0.02 0.01 0.01 0.01 0.01 -0.00 0.01 -0.01 18 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.02 19 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 20 6 -0.01 0.05 -0.02 -0.01 0.04 -0.01 0.00 0.04 0.00 21 6 -0.02 0.03 0.05 -0.05 -0.06 0.14 0.02 0.02 0.00 22 6 0.00 -0.00 -0.01 -0.03 0.23 0.14 0.00 -0.05 -0.03 23 6 0.02 -0.08 -0.10 -0.02 -0.05 0.07 0.00 -0.01 -0.00 24 6 0.02 -0.02 -0.07 0.01 0.20 -0.04 0.00 0.02 -0.00 25 6 -0.04 0.07 0.15 0.00 0.10 -0.07 0.00 -0.01 -0.01 26 6 0.00 -0.02 -0.01 -0.01 -0.02 0.08 0.00 0.00 -0.01 27 6 0.00 0.02 -0.03 0.01 -0.05 -0.02 -0.00 0.00 0.01 28 6 -0.02 0.02 0.07 0.01 0.03 -0.07 -0.00 -0.01 0.01 29 6 0.01 -0.05 -0.02 -0.01 -0.01 0.03 0.00 0.01 -0.00 30 6 -0.00 0.02 0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.01 0.07 0.01 -0.02 0.11 0.05 -0.01 0.02 0.02 33 1 -0.01 0.04 -0.02 0.02 -0.03 -0.09 0.01 -0.04 -0.04 34 1 -0.03 -0.00 -0.03 -0.02 -0.01 -0.00 -0.05 -0.00 -0.04 35 1 0.09 0.18 0.08 0.06 0.15 0.07 0.04 0.15 0.06 36 1 -0.03 0.01 0.23 -0.03 -0.08 0.23 0.04 0.04 -0.17 37 1 -0.13 0.39 0.53 0.09 -0.39 -0.36 -0.01 0.03 0.06 38 1 0.05 0.03 -0.26 -0.09 -0.08 0.43 -0.00 -0.00 0.02 39 1 0.02 -0.02 -0.06 0.02 -0.08 -0.05 -0.01 0.02 0.02 40 1 0.06 -0.00 -0.25 -0.01 -0.02 0.04 -0.00 0.00 0.01 41 1 0.05 -0.20 -0.16 0.02 -0.13 -0.05 0.00 -0.00 -0.01 42 1 0.23 -0.01 -0.07 0.06 0.00 -0.04 -0.05 0.01 -0.07 43 1 -0.19 -0.06 0.04 -0.08 -0.02 0.04 0.08 0.03 0.03 88 89 90 A A A Frequencies -- 1307.6376 1312.9408 1314.4953 Red. masses -- 2.8772 2.8347 2.5323 Frc consts -- 2.8987 2.8791 2.5780 IR Inten -- 25.4310 454.9332 534.3164 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 5 1 0.01 -0.05 0.00 -0.04 0.26 -0.02 0.00 -0.00 -0.00 6 7 0.01 0.17 -0.07 0.00 0.01 -0.01 0.01 0.03 -0.04 7 7 0.04 -0.01 -0.17 0.00 -0.00 -0.01 0.01 0.01 -0.04 8 7 0.02 -0.03 -0.09 -0.00 -0.00 -0.00 -0.00 -0.04 0.03 9 7 0.00 0.00 -0.02 0.04 0.03 -0.15 -0.04 -0.03 0.16 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.17 0.20 -0.00 -0.01 0.01 -0.00 -0.03 0.02 12 6 -0.01 -0.05 0.06 -0.00 -0.00 0.00 -0.01 0.00 0.03 13 6 -0.01 0.00 0.04 0.02 -0.00 -0.01 -0.00 0.02 -0.02 14 6 0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.01 -0.04 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 0.00 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.00 19 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.02 -0.01 21 6 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.01 -0.04 -0.08 22 6 -0.01 -0.02 0.03 -0.00 0.14 0.03 0.06 0.06 -0.20 23 6 0.00 -0.00 -0.01 -0.01 0.10 0.06 -0.01 -0.03 0.02 24 6 0.00 -0.01 -0.01 -0.01 -0.17 0.04 -0.01 0.11 0.03 25 6 -0.00 0.01 0.01 -0.01 -0.16 0.10 0.02 -0.02 -0.08 26 6 -0.00 -0.00 0.01 0.00 0.04 -0.04 0.01 0.00 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.08 0.01 -0.01 0.00 0.04 28 6 0.00 0.00 -0.00 0.00 -0.08 0.03 -0.00 -0.04 0.02 29 6 0.00 -0.00 0.00 0.01 0.03 -0.07 -0.00 0.03 -0.01 30 6 -0.00 0.00 0.00 -0.01 0.07 0.02 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 32 1 -0.18 0.59 0.56 -0.01 0.02 0.02 -0.02 0.07 0.07 33 1 -0.06 0.07 0.24 -0.01 0.02 0.04 -0.02 0.04 0.09 34 1 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.03 -0.00 0.03 35 1 -0.01 -0.02 -0.01 0.04 0.04 0.02 0.02 0.07 0.06 36 1 0.05 0.03 -0.20 -0.17 -0.12 0.64 -0.21 -0.15 0.80 37 1 -0.00 0.01 0.01 0.06 -0.12 -0.24 -0.02 -0.02 0.04 38 1 0.00 0.00 -0.02 0.07 0.10 -0.34 -0.05 -0.05 0.25 39 1 0.00 -0.01 -0.01 0.04 -0.08 -0.12 -0.04 0.10 0.12 40 1 0.00 -0.00 -0.01 -0.02 0.00 0.07 -0.01 0.03 0.03 41 1 0.00 -0.01 -0.00 -0.05 0.21 0.14 0.01 -0.04 -0.03 42 1 0.01 0.01 0.02 -0.08 0.02 0.02 0.02 -0.00 0.06 43 1 -0.10 0.03 0.14 -0.06 -0.03 0.04 0.07 -0.04 -0.12 91 92 93 A A A Frequencies -- 1327.3031 1341.5008 1353.0442 Red. masses -- 2.9279 6.7510 2.3052 Frc consts -- 3.0391 7.1581 2.4865 IR Inten -- 188.7833 2.9570 60.8146 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.00 -0.05 0.02 -0.01 0.01 -0.02 0.00 5 1 -0.02 0.12 -0.01 0.07 -0.48 -0.00 -0.02 0.09 0.01 6 7 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.04 0.03 -0.15 7 7 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.06 -0.01 8 7 -0.00 -0.00 0.01 0.01 0.03 -0.07 -0.03 -0.04 0.17 9 7 -0.01 0.04 0.02 0.01 -0.00 -0.02 0.00 -0.02 -0.01 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.02 -0.04 -0.05 12 6 -0.00 -0.00 0.00 0.01 0.00 -0.05 -0.03 -0.03 0.13 13 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.00 -0.00 -0.07 14 6 -0.03 -0.01 0.03 0.09 0.07 0.03 -0.02 0.07 -0.03 15 6 -0.00 -0.02 -0.01 -0.07 -0.30 -0.05 0.00 -0.02 0.01 16 6 0.01 0.01 0.01 0.14 -0.05 0.16 0.02 -0.01 0.02 17 6 -0.00 0.01 -0.00 -0.10 0.29 -0.12 -0.02 0.02 -0.02 18 6 0.00 -0.01 0.00 -0.06 -0.26 -0.06 -0.02 -0.03 -0.02 19 6 -0.00 0.01 -0.00 0.14 -0.03 0.16 0.03 -0.00 0.03 20 6 -0.01 0.00 -0.01 -0.05 0.32 -0.09 -0.01 0.03 -0.01 21 6 0.02 -0.01 -0.05 -0.01 -0.02 0.01 -0.00 -0.00 0.02 22 6 0.01 0.01 -0.04 -0.01 -0.00 0.03 -0.01 -0.01 0.03 23 6 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 24 6 -0.00 -0.09 0.02 0.00 -0.01 -0.00 0.00 0.03 -0.01 25 6 -0.00 0.09 -0.02 -0.00 -0.01 0.01 -0.00 -0.04 0.02 26 6 -0.02 -0.04 0.13 -0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.02 -0.10 -0.04 -0.00 0.01 0.00 -0.01 0.02 0.02 28 6 -0.01 0.27 -0.08 0.00 0.00 -0.00 -0.00 0.01 -0.00 29 6 -0.02 -0.05 0.10 0.00 -0.00 -0.01 0.01 0.00 -0.03 30 6 0.03 -0.12 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.04 33 1 -0.01 0.02 0.04 0.02 -0.00 -0.07 -0.02 -0.06 0.12 34 1 0.00 0.01 0.00 0.07 -0.04 0.04 -0.04 -0.01 -0.04 35 1 0.02 0.03 0.01 0.12 0.21 0.14 -0.01 -0.00 -0.00 36 1 -0.10 -0.05 0.36 0.08 0.00 -0.20 0.07 0.03 -0.26 37 1 -0.01 0.06 0.02 0.00 -0.00 -0.01 -0.01 0.00 0.02 38 1 0.09 0.05 -0.44 0.01 0.01 -0.06 0.02 0.02 -0.12 39 1 0.08 -0.31 -0.20 0.01 -0.04 -0.03 0.03 -0.11 -0.08 40 1 -0.08 -0.11 0.38 -0.01 -0.01 0.04 -0.03 -0.03 0.14 41 1 -0.08 0.28 0.24 -0.01 0.03 0.02 -0.02 0.07 0.06 42 1 -0.05 0.01 0.03 0.05 -0.02 -0.09 -0.28 0.02 0.33 43 1 -0.00 -0.02 -0.01 -0.18 0.07 0.23 0.49 -0.09 -0.53 94 95 96 A A A Frequencies -- 1354.2053 1377.2135 1396.9812 Red. masses -- 1.9972 1.3668 2.9044 Frc consts -- 2.1580 1.5274 3.3396 IR Inten -- 670.2340 29.2225 2.8945 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 5 1 0.02 -0.10 0.01 0.01 -0.04 0.01 0.01 -0.03 -0.01 6 7 -0.01 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.02 -0.10 7 7 -0.00 -0.01 0.00 -0.00 0.02 0.01 -0.05 0.08 0.15 8 7 0.01 0.00 -0.04 0.03 0.00 -0.03 0.00 0.12 -0.06 9 7 -0.01 -0.06 0.04 0.00 0.01 -0.01 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.05 -0.14 -0.16 12 6 0.01 0.01 -0.03 -0.01 0.00 0.02 -0.04 -0.07 0.19 13 6 -0.02 0.00 0.03 -0.12 0.01 0.09 0.03 -0.03 0.00 14 6 0.02 -0.02 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.02 15 6 0.00 0.03 0.00 -0.02 -0.03 -0.01 0.01 -0.01 0.01 16 6 -0.02 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.02 17 6 0.01 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.02 -0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.02 0.02 19 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 20 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.00 21 6 -0.01 -0.00 0.04 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 0.16 -0.03 -0.00 -0.03 0.00 -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 0.06 0.08 0.00 -0.01 -0.01 -0.00 -0.00 0.00 28 6 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.01 -0.09 -0.00 -0.00 0.01 0.00 -0.00 -0.00 30 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 31 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 -0.02 0.07 0.03 -0.02 0.35 0.03 33 1 0.02 -0.00 -0.06 0.03 -0.07 -0.09 0.09 -0.41 -0.29 34 1 0.01 -0.01 0.01 0.00 0.02 0.01 0.07 -0.02 0.09 35 1 -0.01 -0.00 0.00 0.04 0.10 0.04 -0.00 -0.07 -0.02 36 1 0.04 0.01 -0.15 -0.02 -0.01 0.04 -0.01 -0.01 0.05 37 1 -0.03 0.01 0.12 0.01 -0.01 -0.03 0.00 0.00 0.00 38 1 0.07 0.05 -0.36 -0.00 0.00 0.01 -0.00 -0.00 0.00 39 1 0.10 -0.38 -0.28 -0.01 0.04 0.02 0.00 -0.00 -0.00 40 1 -0.11 -0.11 0.53 0.01 0.01 -0.06 -0.00 -0.00 0.00 41 1 -0.08 0.27 0.23 0.00 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.19 -0.03 -0.12 0.60 -0.13 -0.28 0.10 -0.00 -0.38 43 1 -0.01 0.04 0.06 0.57 0.11 -0.36 -0.40 -0.00 0.35 97 98 99 A A A Frequencies -- 1401.2002 1418.9685 1442.3356 Red. masses -- 3.0587 3.1659 2.9444 Frc consts -- 3.5382 3.7557 3.6089 IR Inten -- 90.9129 267.3049 169.7483 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 3 9 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.10 0.02 -0.00 -0.04 0.06 -0.00 0.01 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.00 0.01 0.02 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.01 0.01 -0.01 -0.04 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.02 -0.01 0.02 0.02 0.00 -0.01 -0.00 13 6 0.03 -0.01 -0.03 -0.01 0.02 0.03 -0.01 -0.00 0.00 14 6 0.04 0.02 0.04 -0.00 -0.05 -0.01 -0.01 -0.00 0.00 15 6 -0.13 -0.02 -0.14 0.01 0.18 -0.00 -0.00 -0.01 -0.00 16 6 0.05 0.12 0.05 0.08 -0.03 0.09 0.01 0.00 0.01 17 6 0.12 -0.09 0.13 -0.07 -0.12 -0.07 -0.01 -0.01 -0.00 18 6 -0.11 -0.12 -0.12 -0.08 0.03 -0.08 0.00 0.01 0.00 19 6 0.01 0.12 0.00 0.19 -0.00 0.20 0.00 0.00 0.00 20 6 0.07 -0.12 0.09 -0.10 -0.05 -0.10 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 22 6 -0.01 -0.01 0.02 -0.00 0.01 0.01 -0.01 -0.01 0.02 23 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.05 0.01 24 6 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.11 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.14 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 0.01 0.04 -0.10 -0.13 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 32 1 0.00 0.03 -0.00 -0.01 0.06 0.02 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 0.02 -0.04 -0.07 -0.00 0.00 0.01 34 1 -0.20 0.16 -0.27 -0.48 -0.00 -0.62 -0.02 0.01 -0.02 35 1 0.18 0.71 0.23 -0.19 -0.19 -0.16 -0.00 -0.02 -0.01 36 1 0.01 0.01 -0.05 -0.04 -0.01 0.16 -0.02 -0.00 0.08 37 1 -0.00 0.01 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.09 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.07 -0.19 0.41 39 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.08 -0.42 -0.18 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.04 -0.20 0.28 41 1 0.00 -0.00 0.00 -0.00 0.02 0.01 0.09 -0.45 -0.21 42 1 -0.12 0.01 0.07 0.08 0.02 -0.16 0.03 -0.01 -0.02 43 1 -0.15 0.03 0.15 -0.04 -0.09 -0.04 0.03 0.01 -0.01 100 101 102 A A A Frequencies -- 1456.0484 1465.4381 1481.1503 Red. masses -- 2.2952 4.7449 1.3813 Frc consts -- 2.8670 6.0036 1.7854 IR Inten -- 45.3468 258.3400 7.1527 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.00 6 7 0.01 0.03 -0.05 -0.00 0.00 0.00 -0.01 -0.01 0.03 7 7 0.02 -0.06 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.05 8 7 -0.05 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 0.06 -0.20 0.00 0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 -0.00 0.00 0.01 -0.04 -0.04 12 6 0.02 -0.14 -0.04 0.00 -0.00 -0.00 -0.01 0.07 0.01 13 6 -0.02 -0.07 -0.09 -0.01 0.00 0.01 -0.01 -0.00 -0.06 14 6 -0.00 -0.03 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 15 6 0.00 0.02 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.02 -0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 0.00 0.01 -0.00 0.02 0.03 -0.06 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.01 -0.03 -0.01 0.10 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.16 -0.16 0.00 -0.00 -0.00 24 6 -0.00 0.01 0.00 -0.10 0.06 0.39 -0.00 -0.00 0.01 25 6 0.00 -0.00 -0.00 0.02 -0.01 -0.09 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.02 -0.11 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.05 0.05 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.01 0.04 -0.04 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.01 0.01 -0.07 -0.02 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.17 -0.05 -0.00 0.00 0.00 -0.01 0.13 0.03 33 1 -0.06 0.02 0.25 -0.00 0.00 0.00 0.03 -0.00 -0.12 34 1 -0.04 -0.00 -0.05 0.04 -0.01 0.05 -0.01 0.00 -0.02 35 1 -0.02 -0.04 -0.02 0.02 0.01 0.01 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.04 0.02 0.14 0.01 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.11 0.29 0.46 -0.00 0.01 0.01 38 1 0.00 0.00 -0.01 -0.07 -0.06 0.33 -0.00 -0.00 0.02 39 1 -0.00 0.01 0.01 -0.06 0.14 0.22 -0.00 0.00 0.01 40 1 -0.00 0.01 -0.00 -0.07 -0.02 0.32 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.04 0.12 0.14 -0.00 0.00 0.00 42 1 0.51 -0.23 0.10 0.01 0.01 -0.08 0.16 -0.15 0.72 43 1 0.05 0.54 0.41 0.01 -0.05 -0.05 0.16 0.52 0.28 103 104 105 A A A Frequencies -- 1538.5243 1541.2119 1542.6897 Red. masses -- 3.5554 3.2488 5.8919 Frc consts -- 4.9584 4.5467 8.2616 IR Inten -- 142.8966 72.6855 1196.4151 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 5 1 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 6 7 0.03 -0.04 -0.10 0.03 -0.05 -0.12 -0.01 0.02 0.05 7 7 0.02 -0.07 -0.05 0.02 -0.08 -0.05 -0.01 0.03 0.02 8 7 0.01 0.00 -0.06 0.02 -0.01 -0.09 -0.01 0.00 0.04 9 7 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.00 10 7 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 11 6 -0.03 0.13 0.10 -0.04 0.15 0.12 0.02 -0.06 -0.04 12 6 -0.04 0.05 0.16 -0.05 0.06 0.19 0.02 -0.03 -0.08 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 14 6 0.02 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.03 0.03 15 6 -0.05 -0.09 -0.04 0.01 0.01 0.01 -0.12 -0.28 -0.11 16 6 0.04 0.05 0.04 -0.00 -0.01 -0.00 0.12 0.14 0.13 17 6 -0.00 -0.11 0.00 -0.00 0.02 -0.00 -0.02 -0.28 -0.01 18 6 0.02 0.10 0.02 -0.00 -0.01 0.00 0.08 0.28 0.08 19 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.05 -0.08 -0.05 20 6 0.00 0.07 -0.01 0.00 -0.01 0.00 0.01 0.18 -0.01 21 6 -0.04 -0.05 0.12 0.02 0.02 -0.07 0.03 0.02 -0.08 22 6 0.03 0.04 -0.11 -0.02 -0.02 0.06 -0.02 -0.03 0.08 23 6 -0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 -0.04 -0.04 24 6 0.01 -0.06 -0.02 -0.01 0.05 0.05 -0.01 0.08 0.03 25 6 -0.03 0.05 0.10 0.03 -0.06 -0.10 0.02 -0.03 -0.07 26 6 0.01 0.04 -0.08 -0.01 -0.04 0.08 -0.01 -0.03 0.06 27 6 0.02 -0.09 -0.03 -0.02 0.08 0.04 -0.01 0.06 0.02 28 6 -0.03 0.04 0.10 0.02 -0.03 -0.10 0.02 -0.03 -0.05 29 6 0.02 0.04 -0.09 -0.02 -0.04 0.09 -0.01 -0.02 0.05 30 6 0.01 -0.08 -0.03 -0.01 0.09 0.03 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.05 -0.34 -0.09 0.06 -0.40 -0.11 -0.02 0.15 0.04 33 1 0.07 -0.22 -0.24 0.09 -0.27 -0.30 -0.03 0.11 0.12 34 1 -0.07 0.07 -0.11 0.01 -0.01 0.01 -0.20 0.18 -0.30 35 1 -0.05 -0.10 -0.07 0.01 0.01 0.01 -0.12 -0.31 -0.20 36 1 0.07 -0.02 -0.21 -0.03 0.01 0.11 -0.02 0.00 0.08 37 1 0.01 -0.01 -0.03 -0.01 0.03 0.06 -0.01 0.03 0.06 38 1 -0.07 -0.03 0.36 0.07 0.03 -0.34 0.05 0.02 -0.23 39 1 -0.07 0.21 0.22 0.07 -0.21 -0.21 0.04 -0.12 -0.14 40 1 -0.07 -0.03 0.32 0.07 0.03 -0.32 0.04 0.02 -0.18 41 1 -0.07 0.20 0.22 0.07 -0.20 -0.22 0.04 -0.10 -0.12 42 1 -0.02 -0.00 0.04 0.04 -0.03 0.08 -0.07 0.03 -0.06 43 1 -0.05 0.04 0.09 -0.03 0.09 0.12 0.04 -0.08 -0.09 106 107 108 A A A Frequencies -- 1555.8615 1593.2967 1609.0080 Red. masses -- 5.4273 6.3174 7.4619 Frc consts -- 7.7406 9.4489 11.3820 IR Inten -- 210.9376 2.8221 27.9877 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.04 0.04 6 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.06 -0.04 0.00 0.04 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.01 -0.03 -0.02 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 0.02 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.04 -0.01 -0.06 0.01 -0.00 -0.01 0.02 -0.01 -0.03 15 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.11 0.11 -0.12 16 6 -0.02 0.01 -0.02 -0.02 0.00 -0.02 0.26 -0.10 0.30 17 6 0.02 -0.04 0.02 0.01 -0.01 0.01 -0.20 0.22 -0.24 18 6 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 0.12 -0.01 0.12 19 6 0.03 -0.01 0.03 0.01 -0.00 0.02 -0.20 0.06 -0.22 20 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.12 -0.25 0.16 21 6 -0.11 -0.11 0.33 -0.02 -0.02 0.07 -0.02 -0.01 0.06 22 6 0.09 0.11 -0.32 0.02 0.02 -0.08 0.01 0.01 -0.05 23 6 0.00 -0.01 -0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.05 -0.07 0.20 -0.02 -0.09 0.07 -0.01 -0.01 0.02 25 6 0.03 -0.10 -0.10 0.00 0.33 -0.16 0.00 0.01 -0.01 26 6 0.00 -0.00 -0.01 -0.02 -0.19 0.17 0.00 -0.01 0.00 27 6 -0.01 0.02 0.05 -0.04 0.26 0.05 -0.00 0.01 0.01 28 6 0.02 0.06 -0.12 0.01 -0.31 0.07 0.00 -0.01 -0.00 29 6 -0.02 -0.07 0.13 0.01 0.15 -0.12 -0.00 0.01 0.00 30 6 -0.02 0.11 0.02 0.03 -0.22 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 32 1 -0.01 0.07 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 0.01 0.01 0.02 0.00 0.03 -0.37 -0.08 -0.44 35 1 -0.02 0.02 -0.00 -0.00 0.02 0.00 0.02 -0.22 0.07 36 1 0.16 -0.04 -0.50 0.03 -0.01 -0.10 0.02 0.01 -0.12 37 1 -0.03 0.09 0.14 -0.01 0.08 0.07 -0.00 0.01 0.02 38 1 0.03 0.02 -0.14 0.10 -0.11 -0.40 0.00 -0.01 -0.02 39 1 0.04 -0.16 -0.10 0.10 -0.21 -0.36 0.01 -0.02 -0.02 40 1 0.07 0.00 -0.33 -0.06 0.10 0.22 -0.00 0.01 0.00 41 1 0.08 -0.20 -0.24 -0.06 0.07 0.24 -0.00 0.00 0.01 42 1 -0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.03 0.01 -0.02 43 1 -0.04 -0.05 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1644.7327 2323.8229 3095.0663 Red. masses -- 5.6190 12.6813 1.0651 Frc consts -- 8.9556 40.3479 6.0112 IR Inten -- 12.5863 269.5270 10.8144 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.19 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.02 -0.28 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.19 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.32 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 0.38 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.46 -0.53 0.59 112 113 114 A A A Frequencies -- 3132.7641 3177.1386 3196.5663 Red. masses -- 1.0885 1.1019 1.0889 Frc consts -- 6.2941 6.5536 6.5556 IR Inten -- 169.3218 0.7769 4.6630 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.63 -0.47 0.61 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 0.72 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.42 0.49 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.14 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.05 42 1 -0.00 -0.00 -0.00 0.23 0.88 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.19 0.21 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3199.6445 3203.6482 3206.1952 Red. masses -- 1.0902 1.0884 1.0908 Frc consts -- 6.5759 6.5818 6.6068 IR Inten -- 1.2260 25.7201 3.4195 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.00 -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 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.08 -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 -0.06 -0.00 0.04 0.99 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.02 0.99 0.12 0.00 0.06 0.01 37 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.01 -0.10 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.01 0.08 -0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.12 0.87 0.14 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 -- 3209.9530 3215.5259 3249.0764 Red. masses -- 1.0955 1.0946 1.0976 Frc consts -- 6.6508 6.6684 6.8265 IR Inten -- 10.6075 2.4894 2.7259 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.41 0.88 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.06 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.01 -0.06 0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 -0.09 0.64 0.09 -0.01 0.06 0.01 0.00 -0.00 0.00 39 1 0.07 0.48 -0.56 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 -0.00 0.03 0.00 0.06 -0.41 -0.07 0.00 -0.00 -0.00 41 1 0.01 0.07 -0.08 -0.09 -0.58 0.68 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3251.5473 3268.4202 3793.4127 Red. masses -- 1.0939 1.1004 1.0664 Frc consts -- 6.8140 6.9258 9.0410 IR Inten -- 49.1449 2.7611 66.2070 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.96 0.22 0.16 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.04 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.84 -0.53 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 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 -- 5886.66059******************** X -0.20738 -0.69792 0.68550 Y 0.01588 0.69824 0.71569 Z 0.97813 -0.15931 0.13372 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01471 0.00279 0.00263 Rotational constants (GHZ): 0.30658 0.05804 0.05483 Zero-point vibrational energy 790907.6 (Joules/Mol) 189.03145 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.43 27.69 38.08 41.38 58.03 (Kelvin) 62.02 81.75 87.61 121.19 148.89 180.03 199.06 215.03 235.41 247.07 268.73 315.80 338.66 388.68 405.99 414.32 442.77 491.12 511.40 539.86 553.23 570.74 584.01 635.31 644.54 661.10 667.20 697.95 770.31 777.79 797.91 806.78 827.66 834.49 847.16 868.02 906.66 931.65 945.77 951.16 964.49 990.84 1025.60 1057.03 1074.68 1078.05 1131.55 1161.38 1178.18 1214.51 1219.65 1224.96 1250.98 1253.40 1262.94 1287.70 1293.35 1302.40 1319.71 1351.39 1397.39 1416.74 1421.49 1442.54 1457.52 1465.81 1480.63 1484.73 1557.50 1636.55 1646.13 1656.81 1665.12 1700.69 1731.00 1754.97 1760.46 1768.83 1773.40 1794.77 1802.34 1853.38 1881.40 1889.03 1891.27 1909.69 1930.12 1946.73 1948.40 1981.50 2009.94 2016.01 2041.58 2075.20 2094.93 2108.44 2131.04 2213.59 2217.46 2219.59 2238.54 2292.40 2315.00 2366.40 3343.46 4453.11 4507.35 4571.19 4599.15 4603.57 4609.34 4613.00 4618.41 4626.42 4674.70 4678.25 4702.53 5457.87 Zero-point correction= 0.301241 (Hartree/Particle) Thermal correction to Energy= 0.326517 Thermal correction to Enthalpy= 0.327461 Thermal correction to Gibbs Free Energy= 0.241686 Sum of electronic and zero-point Energies= -1754.828327 Sum of electronic and thermal Energies= -1754.803051 Sum of electronic and thermal Enthalpies= -1754.802107 Sum of electronic and thermal Free Energies= -1754.887882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.893 96.351 180.528 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.041 Vibrational 203.115 90.389 99.484 Vibration 1 0.593 1.986 7.314 Vibration 2 0.593 1.986 6.711 Vibration 3 0.593 1.985 6.078 Vibration 4 0.593 1.984 5.913 Vibration 5 0.594 1.981 5.243 Vibration 6 0.595 1.980 5.111 Vibration 7 0.596 1.975 4.565 Vibration 8 0.597 1.973 4.428 Vibration 9 0.601 1.960 3.790 Vibration 10 0.605 1.946 3.388 Vibration 11 0.610 1.928 3.020 Vibration 12 0.614 1.915 2.826 Vibration 13 0.618 1.903 2.679 Vibration 14 0.623 1.887 2.508 Vibration 15 0.626 1.877 2.417 Vibration 16 0.632 1.858 2.260 Vibration 17 0.647 1.811 1.963 Vibration 18 0.655 1.787 1.838 Vibration 19 0.674 1.728 1.595 Vibration 20 0.681 1.707 1.520 Vibration 21 0.685 1.696 1.486 Vibration 22 0.698 1.659 1.374 Vibration 23 0.721 1.593 1.206 Vibration 24 0.731 1.564 1.142 Vibration 25 0.746 1.523 1.058 Vibration 26 0.753 1.503 1.021 Vibration 27 0.763 1.477 0.975 Vibration 28 0.771 1.457 0.941 Vibration 29 0.801 1.379 0.822 Vibration 30 0.807 1.365 0.802 Vibration 31 0.817 1.340 0.768 Vibration 32 0.821 1.331 0.755 Vibration 33 0.841 1.283 0.696 Vibration 34 0.890 1.172 0.575 Vibration 35 0.896 1.160 0.564 Vibration 36 0.910 1.130 0.535 Vibration 37 0.916 1.116 0.522 Vibration 38 0.932 1.085 0.494 Vibration 39 0.937 1.075 0.485 Vibration 40 0.946 1.056 0.469 Vibration 41 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.679370-111 -111.167894 -255.973535 Total V=0 0.247246D+28 27.393130 63.075012 Vib (Bot) 0.719937-127 -127.142706 -292.756898 Vib (Bot) 1 0.145902D+02 1.164062 2.680352 Vib (Bot) 2 0.107642D+02 1.031983 2.376228 Vib (Bot) 3 0.782477D+01 0.893472 2.057295 Vib (Bot) 4 0.719994D+01 0.857329 1.974073 Vib (Bot) 5 0.512949D+01 0.710074 1.635006 Vib (Bot) 6 0.479870D+01 0.681124 1.568345 Vib (Bot) 7 0.363553D+01 0.560568 1.290756 Vib (Bot) 8 0.339088D+01 0.530313 1.221090 Vib (Bot) 9 0.244334D+01 0.387984 0.893367 Vib (Bot) 10 0.198187D+01 0.297075 0.684041 Vib (Bot) 11 0.163119D+01 0.212504 0.489309 Vib (Bot) 12 0.147031D+01 0.167410 0.385475 Vib (Bot) 13 0.135694D+01 0.132561 0.305234 Vib (Bot) 14 0.123421D+01 0.091390 0.210433 Vib (Bot) 15 0.117291D+01 0.069266 0.159491 Vib (Bot) 16 0.107280D+01 0.030521 0.070276 Vib (Bot) 17 0.901378D+00 -0.045093 -0.103830 Vib (Bot) 18 0.834775D+00 -0.078431 -0.180593 Vib (Bot) 19 0.715348D+00 -0.145483 -0.334987 Vib (Bot) 20 0.680559D+00 -0.167134 -0.384841 Vib (Bot) 21 0.664821D+00 -0.177295 -0.408237 Vib (Bot) 22 0.615252D+00 -0.210947 -0.485724 Vib (Bot) 23 0.543521D+00 -0.264784 -0.609687 Vib (Bot) 24 0.517228D+00 -0.286318 -0.659271 Vib (Bot) 25 0.483465D+00 -0.315635 -0.726776 Vib (Bot) 26 0.468728D+00 -0.329079 -0.757732 Vib (Bot) 27 0.450402D+00 -0.346400 -0.797616 Vib (Bot) 28 0.437203D+00 -0.359317 -0.827359 Vib (Bot) 29 0.391007D+00 -0.407815 -0.939030 Vib (Bot) 30 0.383428D+00 -0.416316 -0.958603 Vib (Bot) 31 0.370328D+00 -0.431413 -0.993365 Vib (Bot) 32 0.365655D+00 -0.436929 -1.006066 Vib (Bot) 33 0.343254D+00 -0.464385 -1.069285 Vib (Bot) 34 0.297210D+00 -0.526937 -1.213317 Vib (Bot) 35 0.292914D+00 -0.533259 -1.227875 Vib (Bot) 36 0.281732D+00 -0.550163 -1.266798 Vib (Bot) 37 0.276974D+00 -0.557561 -1.283831 Vib (Bot) 38 0.266155D+00 -0.574865 -1.323676 Vib (Bot) 39 0.262728D+00 -0.580493 -1.336635 Vib (Bot) 40 0.256512D+00 -0.590892 -1.360580 Vib (Bot) 41 0.246662D+00 -0.607898 -1.399736 Vib (V=0) 0.262010D+12 11.418318 26.291648 Vib (V=0) 1 0.150988D+02 1.178942 2.714615 Vib (V=0) 2 0.112758D+02 1.052148 2.422661 Vib (V=0) 3 0.834073D+01 0.921204 2.121151 Vib (V=0) 4 0.771729D+01 0.887465 2.043463 Vib (V=0) 5 0.565380D+01 0.752341 1.732328 Vib (V=0) 6 0.532468D+01 0.726293 1.672352 Vib (V=0) 7 0.416976D+01 0.620111 1.427857 Vib (V=0) 8 0.392755D+01 0.594121 1.368015 Vib (V=0) 9 0.299398D+01 0.476249 1.096603 Vib (V=0) 10 0.254397D+01 0.405512 0.933726 Vib (V=0) 11 0.220610D+01 0.343625 0.791226 Vib (V=0) 12 0.205300D+01 0.312390 0.719304 Vib (V=0) 13 0.194613D+01 0.289172 0.665843 Vib (V=0) 14 0.183165D+01 0.262841 0.605215 Vib (V=0) 15 0.177504D+01 0.249208 0.573823 Vib (V=0) 16 0.168360D+01 0.226239 0.520935 Vib (V=0) 17 0.153077D+01 0.184909 0.425770 Vib (V=0) 18 0.147306D+01 0.168221 0.387343 Vib (V=0) 19 0.137277D+01 0.137597 0.316828 Vib (V=0) 20 0.134449D+01 0.128557 0.296014 Vib (V=0) 21 0.133186D+01 0.124458 0.286575 Vib (V=0) 22 0.129280D+01 0.111532 0.256812 Vib (V=0) 23 0.123852D+01 0.092904 0.213919 Vib (V=0) 24 0.121939D+01 0.086143 0.198352 Vib (V=0) 25 0.119551D+01 0.077554 0.178575 Vib (V=0) 26 0.118535D+01 0.073847 0.170039 Vib (V=0) 27 0.117295D+01 0.069279 0.159522 Vib (V=0) 28 0.116419D+01 0.066023 0.152024 Vib (V=0) 29 0.113473D+01 0.054894 0.126398 Vib (V=0) 30 0.113009D+01 0.053114 0.122300 Vib (V=0) 31 0.112221D+01 0.050073 0.115298 Vib (V=0) 32 0.111944D+01 0.049000 0.112827 Vib (V=0) 33 0.110648D+01 0.043945 0.101188 Vib (V=0) 34 0.108166D+01 0.034093 0.078501 Vib (V=0) 35 0.107948D+01 0.033215 0.076481 Vib (V=0) 36 0.107391D+01 0.030968 0.071307 Vib (V=0) 37 0.107159D+01 0.030029 0.069143 Vib (V=0) 38 0.106643D+01 0.027931 0.064313 Vib (V=0) 39 0.106482D+01 0.027278 0.062810 Vib (V=0) 40 0.106196D+01 0.026108 0.060116 Vib (V=0) 41 0.105753D+01 0.024294 0.055938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277849D+08 7.443810 17.140005 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006686 -0.000009108 0.000008706 2 9 0.000001447 0.000000629 0.000002893 3 9 0.000011844 0.000005725 0.000011978 4 8 -0.000000832 -0.000021459 -0.000007966 5 1 -0.000002280 0.000002147 0.000002665 6 7 0.000010170 -0.000002903 0.000003163 7 7 0.000011261 0.000001462 0.000000825 8 7 -0.000004352 -0.000004716 0.000001079 9 7 -0.000000890 -0.000006901 -0.000013314 10 7 0.000001255 -0.000000079 0.000007051 11 6 -0.000016643 0.000007289 -0.000004843 12 6 -0.000005504 -0.000001605 -0.000010611 13 6 -0.000009813 0.000000849 0.000002979 14 6 0.000004039 0.000021785 -0.000007399 15 6 0.000005559 -0.000017007 0.000010005 16 6 0.000003123 0.000014128 -0.000002597 17 6 -0.000007056 -0.000011217 -0.000008439 18 6 -0.000000075 0.000019249 0.000005175 19 6 0.000012105 -0.000009284 0.000014125 20 6 -0.000025920 0.000008993 -0.000027048 21 6 -0.000002545 -0.000002078 0.000005640 22 6 0.000005161 0.000016220 0.000006461 23 6 0.000005911 0.000004863 -0.000009119 24 6 -0.000000749 -0.000005702 0.000003004 25 6 -0.000000365 -0.000001560 0.000004891 26 6 0.000001680 -0.000006993 -0.000006316 27 6 -0.000000031 -0.000003593 0.000008326 28 6 0.000001101 -0.000002048 0.000004370 29 6 0.000000843 0.000006007 -0.000000731 30 6 0.000003192 -0.000000676 0.000000794 31 6 0.000004115 -0.000007919 -0.000010744 32 1 -0.000001299 0.000000765 0.000000960 33 1 -0.000001861 0.000004603 0.000001302 34 1 -0.000001413 0.000002571 0.000005524 35 1 -0.000001076 -0.000002030 0.000001464 36 1 -0.000001575 0.000000982 -0.000002352 37 1 0.000001950 -0.000000274 -0.000001955 38 1 -0.000000785 0.000001793 0.000001103 39 1 0.000001857 -0.000000941 -0.000003042 40 1 0.000002794 -0.000004131 0.000000082 41 1 0.000000660 -0.000001270 0.000002413 42 1 0.000003311 0.000000739 -0.000000621 43 1 -0.000001629 0.000002701 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027048 RMS 0.000007462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020855 RMS 0.000003436 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 --- 0.00112 0.00220 0.00248 0.00514 0.00583 Eigenvalues --- 0.00792 0.00919 0.01257 0.01493 0.01537 Eigenvalues --- 0.01574 0.01653 0.01722 0.01797 0.01884 Eigenvalues --- 0.02003 0.02236 0.02257 0.02292 0.02323 Eigenvalues --- 0.02393 0.02476 0.02646 0.02723 0.02744 Eigenvalues --- 0.02801 0.02887 0.03152 0.03303 0.03517 Eigenvalues --- 0.03645 0.04220 0.04263 0.04639 0.05117 Eigenvalues --- 0.05700 0.05797 0.06384 0.06407 0.06969 Eigenvalues --- 0.07238 0.08305 0.08309 0.09770 0.10856 Eigenvalues --- 0.10933 0.11016 0.11279 0.11554 0.11684 Eigenvalues --- 0.11743 0.11928 0.11969 0.12504 0.12744 Eigenvalues --- 0.13092 0.15036 0.15788 0.15878 0.15894 Eigenvalues --- 0.17294 0.17485 0.17564 0.17744 0.19189 Eigenvalues --- 0.19249 0.19410 0.19567 0.20178 0.20868 Eigenvalues --- 0.21516 0.22364 0.23171 0.23318 0.23874 Eigenvalues --- 0.25358 0.26217 0.26510 0.26770 0.27641 Eigenvalues --- 0.28918 0.29203 0.30669 0.32971 0.33087 Eigenvalues --- 0.33982 0.34206 0.34762 0.35051 0.35556 Eigenvalues --- 0.35669 0.35816 0.36070 0.36358 0.36394 Eigenvalues --- 0.36434 0.36566 0.36800 0.36898 0.37318 Eigenvalues --- 0.37391 0.37612 0.37823 0.38762 0.41247 Eigenvalues --- 0.41500 0.41595 0.42059 0.42942 0.44106 Eigenvalues --- 0.45246 0.45317 0.46077 0.46623 0.47980 Eigenvalues --- 0.50589 0.50775 0.51428 0.51638 0.51916 Eigenvalues --- 0.54321 0.59623 1.21786 Angle between quadratic step and forces= 78.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00122449 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37565 0.00001 0.00000 0.00008 0.00008 3.37573 R2 3.18230 -0.00001 0.00000 -0.00005 -0.00005 3.18225 R3 2.58494 -0.00000 0.00000 -0.00001 -0.00001 2.58493 R4 2.63635 0.00002 0.00000 0.00009 0.00009 2.63644 R5 1.82437 0.00000 0.00000 0.00001 0.00001 1.82438 R6 2.68183 0.00002 0.00000 0.00009 0.00009 2.68192 R7 2.57699 0.00000 0.00000 0.00002 0.00002 2.57701 R8 2.49872 -0.00000 0.00000 -0.00001 -0.00001 2.49871 R9 2.57451 0.00000 0.00000 0.00001 0.00001 2.57451 R10 2.49530 -0.00000 0.00000 -0.00001 -0.00001 2.49529 R11 2.55173 -0.00000 0.00000 0.00000 0.00000 2.55173 R12 2.74032 0.00000 0.00000 0.00001 0.00001 2.74033 R13 2.54553 -0.00001 0.00000 -0.00004 -0.00004 2.54549 R14 2.52177 0.00000 0.00000 0.00001 0.00001 2.52178 R15 2.18459 0.00001 0.00000 0.00001 0.00001 2.18459 R16 2.03984 -0.00000 0.00000 -0.00000 -0.00000 2.03983 R17 2.03722 -0.00000 0.00000 -0.00001 -0.00001 2.03721 R18 2.95112 -0.00001 0.00000 -0.00004 -0.00004 2.95108 R19 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 R20 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R21 2.96298 -0.00001 0.00000 -0.00009 -0.00009 2.96288 R22 2.80906 0.00000 0.00000 0.00003 0.00003 2.80909 R23 2.64710 -0.00001 0.00000 -0.00003 -0.00003 2.64707 R24 2.64001 0.00000 0.00000 0.00002 0.00002 2.64003 R25 2.61769 -0.00000 0.00000 0.00001 0.00001 2.61769 R26 2.04353 -0.00000 0.00000 -0.00001 -0.00001 2.04352 R27 2.63070 0.00001 0.00000 0.00003 0.00003 2.63072 R28 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R29 2.05476 -0.00000 0.00000 -0.00000 -0.00000 2.05476 R30 2.58278 -0.00002 0.00000 -0.00007 -0.00007 2.58271 R31 2.60261 -0.00000 0.00000 -0.00001 -0.00001 2.60260 R32 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 R33 2.67032 -0.00000 0.00000 -0.00000 -0.00000 2.67032 R34 2.03988 -0.00000 0.00000 -0.00000 -0.00000 2.03988 R35 2.78628 0.00000 0.00000 0.00001 0.00001 2.78629 R36 2.65145 -0.00000 0.00000 0.00000 0.00000 2.65146 R37 2.65297 0.00000 0.00000 0.00001 0.00001 2.65298 R38 2.62142 0.00000 0.00000 0.00001 0.00001 2.62143 R39 2.04511 -0.00000 0.00000 -0.00002 -0.00002 2.04510 R40 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R41 2.04521 -0.00000 0.00000 -0.00001 -0.00001 2.04520 R42 2.65217 0.00000 0.00000 0.00001 0.00001 2.65217 R43 2.70204 -0.00001 0.00000 -0.00002 -0.00002 2.70202 R44 2.61895 -0.00000 0.00000 -0.00001 -0.00001 2.61895 R45 2.04559 -0.00000 0.00000 -0.00001 -0.00001 2.04558 R46 2.04397 -0.00000 0.00000 -0.00001 -0.00001 2.04397 A1 1.55112 -0.00000 0.00000 -0.00001 -0.00001 1.55111 A2 1.92410 -0.00000 0.00000 -0.00007 -0.00007 1.92403 A3 1.79566 -0.00000 0.00000 -0.00000 -0.00000 1.79566 A4 1.79264 0.00000 0.00000 0.00000 0.00000 1.79264 A5 1.90863 -0.00000 0.00000 -0.00001 -0.00001 1.90862 A6 2.11702 -0.00000 0.00000 -0.00003 -0.00003 2.11698 A7 2.25750 0.00000 0.00000 0.00004 0.00004 2.25754 A8 1.96736 0.00000 0.00000 0.00003 0.00003 1.96739 A9 2.00291 -0.00000 0.00000 -0.00000 -0.00000 2.00291 A10 2.15444 -0.00000 0.00000 -0.00000 -0.00000 2.15443 A11 2.12582 0.00000 0.00000 0.00000 0.00000 2.12582 A12 1.92494 0.00000 0.00000 0.00001 0.00001 1.92494 A13 2.21293 0.00000 0.00000 0.00004 0.00004 2.21297 A14 2.14532 -0.00001 0.00000 -0.00005 -0.00005 2.14527 A15 1.96719 -0.00000 0.00000 0.00000 0.00000 1.96719 A16 1.87915 -0.00000 0.00000 -0.00004 -0.00004 1.87911 A17 1.89947 0.00000 0.00000 0.00004 0.00004 1.89951 A18 1.92781 0.00000 0.00000 0.00003 0.00003 1.92784 A19 1.88023 -0.00000 0.00000 -0.00001 -0.00001 1.88022 A20 1.90947 -0.00000 0.00000 -0.00002 -0.00002 1.90945 A21 1.82832 -0.00000 0.00000 -0.00005 -0.00005 1.82828 A22 1.95922 0.00000 0.00000 -0.00003 -0.00003 1.95919 A23 1.94717 0.00000 0.00000 0.00001 0.00001 1.94719 A24 1.95150 0.00000 0.00000 0.00001 0.00001 1.95151 A25 1.91901 -0.00000 0.00000 -0.00001 -0.00001 1.91900 A26 1.86018 -0.00000 0.00000 0.00006 0.00006 1.86024 A27 2.09706 0.00000 0.00000 0.00002 0.00002 2.09708 A28 2.14087 0.00000 0.00000 0.00002 0.00002 2.14088 A29 2.04473 -0.00000 0.00000 -0.00004 -0.00004 2.04469 A30 2.07065 0.00001 0.00000 0.00004 0.00004 2.07069 A31 2.14546 -0.00001 0.00000 -0.00010 -0.00010 2.14537 A32 2.06601 0.00000 0.00000 0.00006 0.00006 2.06607 A33 2.05557 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A34 2.08473 0.00001 0.00000 0.00003 0.00003 2.08476 A35 2.14223 -0.00001 0.00000 -0.00003 -0.00003 2.14220 A36 2.07537 -0.00000 0.00000 -0.00002 -0.00002 2.07535 A37 2.06830 -0.00000 0.00000 -0.00003 -0.00003 2.06828 A38 2.13871 0.00000 0.00000 0.00004 0.00004 2.13876 A39 2.05681 0.00000 0.00000 0.00002 0.00002 2.05682 A40 2.03677 -0.00001 0.00000 -0.00004 -0.00004 2.03673 A41 2.07144 0.00000 0.00000 0.00002 0.00002 2.07146 A42 2.17428 0.00000 0.00000 0.00002 0.00002 2.17431 A43 2.23970 0.00000 0.00000 -0.00001 -0.00001 2.23970 A44 2.03716 -0.00000 0.00000 -0.00002 -0.00002 2.03714 A45 2.00633 0.00000 0.00000 0.00003 0.00003 2.00635 A46 1.95915 -0.00000 0.00000 -0.00002 -0.00002 1.95913 A47 2.19569 0.00000 0.00000 -0.00002 -0.00002 2.19567 A48 2.12728 0.00000 0.00000 0.00005 0.00005 2.12732 A49 1.95686 0.00000 0.00000 0.00004 0.00004 1.95690 A50 2.09678 -0.00000 0.00000 -0.00003 -0.00003 2.09675 A51 2.22952 -0.00000 0.00000 -0.00000 -0.00000 2.22951 A52 1.99022 -0.00000 0.00000 -0.00003 -0.00003 1.99019 A53 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A54 2.18321 -0.00000 0.00000 0.00002 0.00002 2.18324 A55 2.11890 -0.00000 0.00000 0.00002 0.00002 2.11891 A56 2.08602 -0.00000 0.00000 -0.00001 -0.00001 2.08601 A57 2.07827 0.00000 0.00000 -0.00001 -0.00001 2.07826 A58 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A59 2.10996 0.00000 0.00000 0.00003 0.00003 2.10999 A60 2.06691 -0.00000 0.00000 -0.00003 -0.00003 2.06688 A61 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A62 2.09763 -0.00000 0.00000 -0.00001 -0.00001 2.09762 A63 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A64 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A65 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A66 2.09476 -0.00000 0.00000 0.00000 0.00000 2.09476 A67 2.09060 -0.00000 0.00000 -0.00001 -0.00001 2.09059 A68 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A69 2.09839 0.00000 0.00000 -0.00000 -0.00000 2.09839 A70 2.10616 0.00000 0.00000 0.00001 0.00001 2.10617 A71 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A72 2.09290 -0.00000 0.00000 -0.00001 -0.00001 2.09288 A73 3.14176 0.00000 0.00000 0.00001 0.00001 3.14176 A74 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D1 -0.00742 -0.00000 0.00000 -0.00007 -0.00007 -0.00749 D2 3.08518 -0.00000 0.00000 -0.00005 -0.00005 3.08512 D3 0.00164 0.00000 0.00000 0.00009 0.00009 0.00173 D4 3.13616 0.00000 0.00000 0.00021 0.00021 3.13637 D5 -2.80528 -0.00000 0.00000 -0.00094 -0.00094 -2.80622 D6 -0.68418 -0.00000 0.00000 -0.00097 -0.00097 -0.68515 D7 1.40245 -0.00000 0.00000 -0.00091 -0.00091 1.40154 D8 0.00226 0.00001 0.00000 0.00010 0.00010 0.00236 D9 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D10 -0.00248 -0.00000 0.00000 -0.00006 -0.00006 -0.00254 D11 -3.14150 -0.00000 0.00000 -0.00002 -0.00002 -3.14152 D12 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D13 -3.13302 0.00000 0.00000 0.00001 0.00001 -3.13301 D14 -0.00108 -0.00001 0.00000 -0.00010 -0.00010 -0.00117 D15 -3.13554 0.00000 0.00000 0.00000 0.00000 -3.13554 D16 0.00202 0.00000 0.00000 0.00001 0.00001 0.00202 D17 3.14115 -0.00000 0.00000 -0.00003 -0.00003 3.14112 D18 3.13353 0.00000 0.00000 0.00005 0.00005 3.13358 D19 -0.01052 -0.00000 0.00000 0.00002 0.00002 -0.01051 D20 1.75916 0.00000 0.00000 0.00036 0.00036 1.75952 D21 -0.37133 -0.00000 0.00000 0.00036 0.00036 -0.37097 D22 -2.43939 0.00000 0.00000 0.00038 0.00038 -2.43901 D23 -1.37130 0.00000 0.00000 0.00031 0.00031 -1.37099 D24 2.78140 -0.00000 0.00000 0.00031 0.00031 2.78171 D25 0.71333 0.00000 0.00000 0.00033 0.00033 0.71366 D26 0.01146 0.00000 0.00000 0.00003 0.00003 0.01149 D27 -3.08334 0.00000 0.00000 0.00002 0.00002 -3.08332 D28 -0.01038 -0.00000 0.00000 0.00004 0.00004 -0.01034 D29 3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14152 D30 1.14090 -0.00000 0.00000 0.00002 0.00002 1.14092 D31 -0.98527 -0.00000 0.00000 0.00008 0.00008 -0.98518 D32 -3.04793 0.00000 0.00000 0.00001 0.00001 -3.04793 D33 -3.03949 -0.00000 0.00000 -0.00001 -0.00001 -3.03950 D34 1.11753 -0.00000 0.00000 0.00005 0.00005 1.11758 D35 -0.94513 0.00000 0.00000 -0.00003 -0.00003 -0.94516 D36 -0.95485 -0.00000 0.00000 -0.00002 -0.00002 -0.95488 D37 -3.08102 -0.00000 0.00000 0.00004 0.00004 -3.08098 D38 1.13950 0.00000 0.00000 -0.00004 -0.00004 1.13946 D39 -0.02593 0.00000 0.00000 0.00002 0.00002 -0.02590 D40 -3.13156 0.00000 0.00000 0.00006 0.00006 -3.13150 D41 2.02308 0.00000 0.00000 -0.00005 -0.00005 2.02303 D42 -1.08255 0.00000 0.00000 -0.00001 -0.00001 -1.08256 D43 -2.16265 -0.00000 0.00000 -0.00002 -0.00002 -2.16267 D44 1.01490 -0.00000 0.00000 0.00002 0.00002 1.01492 D45 0.09659 0.00000 0.00000 0.00063 0.00063 0.09722 D46 -3.04455 0.00000 0.00000 0.00058 0.00058 -3.04397 D47 -1.92404 0.00000 0.00000 0.00069 0.00069 -1.92336 D48 1.21801 0.00000 0.00000 0.00063 0.00063 1.21864 D49 2.24087 0.00000 0.00000 0.00064 0.00064 2.24152 D50 -0.90026 0.00000 0.00000 0.00059 0.00059 -0.89967 D51 -3.12304 0.00000 0.00000 0.00004 0.00004 -3.12300 D52 -0.03198 0.00000 0.00000 0.00019 0.00019 -0.03179 D53 -0.01547 0.00000 0.00000 0.00000 0.00000 -0.01547 D54 3.07559 0.00000 0.00000 0.00015 0.00015 3.07574 D55 0.05772 -0.00000 0.00000 -0.00007 -0.00007 0.05766 D56 -3.12437 0.00000 0.00000 -0.00005 -0.00005 -3.12442 D57 -3.04892 -0.00000 0.00000 -0.00003 -0.00003 -3.04895 D58 0.05217 0.00000 0.00000 -0.00002 -0.00002 0.05215 D59 3.13807 0.00000 0.00000 0.00002 0.00002 3.13809 D60 -0.04280 -0.00000 0.00000 -0.00000 -0.00000 -0.04280 D61 0.04468 -0.00000 0.00000 -0.00012 -0.00012 0.04456 D62 -3.13619 -0.00000 0.00000 -0.00014 -0.00014 -3.13633 D63 -3.11439 0.00000 0.00000 -0.00000 -0.00000 -3.11439 D64 0.06914 -0.00000 0.00000 -0.00003 -0.00003 0.06911 D65 0.06712 0.00000 0.00000 0.00002 0.00002 0.06713 D66 -3.03254 0.00000 0.00000 -0.00001 -0.00001 -3.03255 D67 -0.03073 -0.00000 0.00000 -0.00003 -0.00003 -0.03076 D68 3.06715 -0.00000 0.00000 -0.00001 -0.00001 3.06715 D69 3.07172 0.00000 0.00000 0.00004 0.00004 3.07176 D70 -0.02863 -0.00000 0.00000 0.00003 0.00003 -0.02860 D71 0.06114 -0.00000 0.00000 0.00000 0.00000 0.06115 D72 -3.13386 0.00000 0.00000 0.00002 0.00002 -3.13384 D73 -3.08090 -0.00000 0.00000 0.00006 0.00006 -3.08084 D74 0.00729 0.00000 0.00000 0.00007 0.00007 0.00736 D75 0.00453 -0.00000 0.00000 -0.00009 -0.00009 0.00444 D76 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D77 -3.12932 -0.00000 0.00000 -0.00022 -0.00022 -3.12955 D78 0.00140 -0.00000 0.00000 -0.00013 -0.00013 0.00127 D79 -3.03605 -0.00000 0.00000 -0.00246 -0.00246 -3.03851 D80 0.10424 -0.00000 0.00000 -0.00240 -0.00240 0.10183 D81 0.11711 -0.00000 0.00000 -0.00256 -0.00256 0.11455 D82 -3.02579 -0.00000 0.00000 -0.00250 -0.00250 -3.02829 D83 -3.14114 0.00000 0.00000 0.00007 0.00007 -3.14107 D84 0.00800 -0.00000 0.00000 -0.00009 -0.00009 0.00791 D85 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D86 -3.13228 -0.00000 0.00000 -0.00015 -0.00015 -3.13243 D87 3.14004 -0.00000 0.00000 -0.00005 -0.00005 3.13999 D88 0.00104 -0.00000 0.00000 -0.00007 -0.00007 0.00098 D89 -0.00283 0.00000 0.00000 0.00001 0.00001 -0.00282 D90 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D91 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D92 -3.13937 -0.00000 0.00000 -0.00006 -0.00006 -3.13943 D93 3.13447 0.00000 0.00000 0.00014 0.00014 3.13461 D94 -0.00515 0.00000 0.00000 0.00010 0.00010 -0.00505 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D96 3.14066 -0.00000 0.00000 -0.00002 -0.00002 3.14064 D97 3.13840 0.00000 0.00000 0.00004 0.00004 3.13845 D98 -0.00291 0.00000 0.00000 0.00002 0.00002 -0.00288 D99 0.00015 0.00000 0.00000 0.00003 0.00003 0.00017 D100 3.14146 0.00000 0.00000 0.00004 0.00004 3.14151 D101 3.14146 0.00000 0.00000 0.00004 0.00004 3.14151 D102 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D103 0.00189 -0.00000 0.00000 -0.00003 -0.00003 0.00186 D104 3.14087 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D105 -3.13942 -0.00000 0.00000 -0.00005 -0.00005 -3.13947 D106 -0.00044 -0.00000 0.00000 -0.00003 -0.00003 -0.00047 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007192 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-2.756858D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7864 -DE/DX = 0.0 ! ! R2 R(1,23) 1.684 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3679 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3951 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9654 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4192 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3637 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3624 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3503 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4501 -DE/DX = 0.0 ! ! R13 R(9,22) 1.347 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3345 -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) 1.078 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5616 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0857 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0905 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5679 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4865 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4008 -DE/DX = 0.0 ! ! R24 R(15,20) 1.397 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3852 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3921 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0873 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3667 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3772 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0834 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4131 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4744 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4031 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4039 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3872 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0822 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4021 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0823 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4035 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3859 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0825 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0816 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8718 -DE/DX = 0.0 ! ! A2 A(5,4,14) 110.239 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8835 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7109 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3559 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.2941 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3476 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7231 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7582 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.4398 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8005 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2912 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7938 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9148 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.7116 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6652 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.8338 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4568 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7287 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.4034 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7526 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.253 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.5656 -DE/DX = 0.0 ! ! A24 A(13,14,15) 111.8134 -DE/DX = 0.0 ! ! A25 A(13,14,21) 109.9507 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.5838 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1538 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.6635 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.1523 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6416 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.9205 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3771 -DE/DX = 0.0 ! ! A33 A(2,17,16) 117.7754 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.4479 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.7389 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9088 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5036 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.5417 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.8473 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.696 -DE/DX = 0.0 ! ! A41 A(3,20,19) 118.686 -DE/DX = 0.0 ! ! A42 A(15,20,19) 124.5786 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3251 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7194 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9555 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.25 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.8025 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8867 -DE/DX = 0.0 ! ! A49 A(1,23,24) 112.1219 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.135 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7417 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.0296 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.8772 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0903 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4048 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5196 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0755 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6816 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8936 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.4234 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7643 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.185 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0506 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0216 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9574 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.021 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7819 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9894 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2287 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6749 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.4115 -DE/DX = 0.0 ! ! A72 A(29,30,41) 119.9134 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0098 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9947 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4293 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7645 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0993 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7005 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -160.7848 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -39.2564 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 80.3024 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.135 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7133 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.1455 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.9958 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0285 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -179.508 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) -0.0673 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.6532 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.1158 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.9731 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 179.5407 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.6021 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.8129 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.2551 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.7452 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -78.552 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 159.38 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 40.8899 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6582 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6614 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5927 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9959 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3699 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.4468 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.6334 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.1504 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0329 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.1537 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.7105 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.5272 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 65.2862 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.4842 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4215 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 115.9111 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0263 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -123.912 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.1507 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.5701 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -174.4069 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.2002 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.8229 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.4295 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.5475 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.9347 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8213 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -0.8862 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 176.2272 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.3034 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0163 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.6921 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.9881 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7991 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.4525 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.5531 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6986 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.4413 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.9596 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.8465 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.7525 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7625 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.7345 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9991 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.6385 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5034 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.5557 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.5193 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4216 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2541 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6367 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3098 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0728 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -174.0936 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 5.8346 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 6.5634 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -173.5084 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.9701 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4533 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1014 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4752 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9083 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0559 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1618 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9858 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) 0.013 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8762 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5998 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2893 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0696 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9454 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8198 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1653 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.01 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.9951 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.995 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0199 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.1067 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9584 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8784 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0267 -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 0.665829D+01 0.169237D+02 0.564513D+02 x 0.286890D+00 0.729203D+00 0.243236D+01 y -0.505725D+01 -0.128543D+02 -0.428772D+02 z 0.432142D+01 0.109840D+02 0.366385D+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 0.737755D+03 0.109324D+03 0.121639D+03 aniso 0.107129D+04 0.158749D+03 0.176633D+03 xx 0.298380D+03 0.442153D+02 0.491962D+02 yx -0.699952D+02 -0.103722D+02 -0.115406D+02 yy 0.636186D+03 0.942730D+02 0.104893D+03 zx 0.190611D+02 0.282456D+01 0.314275D+01 zy -0.359584D+03 -0.532849D+02 -0.592875D+02 zz 0.127870D+04 0.189484D+03 0.210829D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.54956035 17.71135484 1.95722377 9 -0.62203860 11.20456226 -8.97397612 9 5.52052788 19.48591194 -8.49897331 8 4.86452877 14.58222619 -2.12439226 1 3.10678396 14.09479416 -2.09172711 7 10.12541740 10.03589559 -6.16657230 7 9.46203268 13.76603853 -8.14124264 7 9.00064920 13.98699465 -5.61807193 7 3.09274458 22.12023432 -0.21890652 7 -0.99758548 34.17206240 6.50770221 6 10.12557643 11.37151933 -8.37042792 6 9.40677629 11.73755649 -4.48387011 6 8.18270842 16.36218568 -4.52318867 6 5.27708030 16.44098240 -4.01305400 6 3.71265930 15.90839549 -6.47235518 6 2.18091865 13.75552250 -6.63372370 6 0.85719243 13.32077697 -8.84980896 6 0.91157959 14.98211232 -10.88881999 6 2.47016254 17.09481208 -10.76518388 6 3.82686545 17.46804358 -8.59935325 6 4.52879796 18.99884473 -3.12523092 6 3.73091146 19.71470673 -0.75362722 6 2.64373237 20.22935083 3.67948495 6 2.50041522 22.45401422 2.20947648 6 1.74984628 24.96073433 3.16673065 6 1.35229780 25.38977819 5.75286322 6 0.64558222 27.75962730 6.62246788 6 0.32352432 29.74957669 4.90289376 6 0.71845291 29.34164103 2.31221776 6 1.42651451 26.96781231 1.46222103 6 -0.40688614 32.19492695 5.79046042 1 10.63594703 10.56535566 -10.17335849 1 9.16324191 11.44697231 -2.48224240 1 2.05084475 12.37012944 -5.13713605 1 -0.32611085 14.61377906 -12.48710210 1 4.61235213 20.51206322 -4.50178121 1 2.23836320 20.01811534 5.66749412 1 1.60163165 23.88669835 7.11707518 1 0.34670058 28.07462201 8.62105456 1 0.46931304 30.87858512 0.98550796 1 1.73071695 26.64861380 -0.53362430 1 8.72508461 17.86223567 -5.81365543 1 9.14384940 16.62941295 -2.72009984 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.665829D+01 0.169237D+02 0.564513D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.665829D+01 0.169237D+02 0.564513D+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 0.737755D+03 0.109324D+03 0.121639D+03 aniso 0.107129D+04 0.158749D+03 0.176633D+03 xx 0.296532D+03 0.439415D+02 0.488915D+02 yx -0.541102D+02 -0.801830D+01 -0.892156D+01 yy 0.650350D+03 0.963720D+02 0.107228D+03 zx 0.164597D+02 0.243908D+01 0.271384D+01 zy 0.372124D+03 0.551430D+02 0.613549D+02 zz 0.126638D+04 0.187659D+03 0.208798D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C21H13F2N 5O1S1\JACOL\26-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,2.1068658372,5.3 441459351,7.7100486417\F,-0.4157419576,7.455297941,1.4355382978\F,2.92 89072477,10.1780632058,4.7871663199\O,2.6760060734,5.9219229711,5.0205 30752\H,1.7425205039,5.7226341044,4.875913208\N,5.3169019976,6.0377058 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